96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.91498835 stress="0.05321371354016453 -0.011663443004597863 -0.01159734626555849 -0.011663443004597863 0.06559083261839593 6.23841333735682e-05 -0.01159734626555849 6.23841333735682e-05 0.06484579941512526" free_energy=-2692.91498835 pbc="T T T" config_type=melt 
Hf      10.98944962       8.37537559       3.75470479      -0.89371969      -4.67224807       3.59461689
Hf       7.75025590      10.70600325       4.24933953       3.48312926       3.42582632       3.35353768
Hf       8.61072364       2.49287619       0.05099347      -3.78137840       2.39083111      -3.50545215
Hf       7.05958207       9.61932752       0.32018396       1.12236877      -1.90239768       1.59447921
Hf       4.54278322       0.70043957       3.32270041       3.20945609       0.76716616      -3.50399623
Hf       7.35109129       3.71696044       7.17458176      -1.57359850      -4.39073455       3.23002667
Hf       1.97923738       8.96674981       0.13347129      -0.04188891       0.52263369      -2.31321271
Hf       4.70033211       6.55794290      10.25013408       1.65027375      -1.83559654      -2.34068784
Hf       6.97353323       5.29418849       0.87761232      -1.65079209      -0.04100505       0.82565081
Hf       8.12895181       0.48648735       8.76506415      -1.47682210       3.47553706      -5.27045008
Hf       7.30453745       8.02289734       4.24289491       0.37219965      -4.27961255       0.03802965
Hf      10.11313609       0.08347515       1.73254258       2.24410904      -0.11028321       0.05180495
Hf       1.41982034       6.27903745       1.86250204      -1.93570184      -2.60245213       0.55987851
Hf       9.91267747       9.66094124       6.78716077       0.81787036       3.68007955      -3.00503895
Hf       1.50132593       2.55904513       0.53569753      -2.18577765       1.84627093       0.88914557
Hf       9.95567562       6.31500595       0.01862931      -6.36602155      -0.49171750       4.27915299
Hf       9.92505310       2.91368810       3.36968722       2.66276742       3.25716284       2.63407663
Hf       9.63508291       5.93094384       7.02190835       1.49288262       1.62169075       0.38362280
Hf       2.84289515      10.27789922       5.44995009      -2.87807994       0.29720515       3.53453162
Hf       5.31578848       5.95883772       6.50014748      -1.16703747       0.47922695      -3.24036397
Hf       2.28401883       3.20090677       4.48715308      -1.78739074       0.52851663       0.54600348
Hf       4.09844319       6.81888981       2.65539019       3.97433957      -3.93663045       2.46801751
Hf       1.76531138       6.80910864       6.06173036       0.49991249      -0.61583466      -1.55371710
Hf       0.03943101      11.09733281       9.26100645      -1.61689137      -0.37067100       0.26406373
Hf       4.26789587       9.95424465       9.45014575       2.08145531      -0.11682791      -4.42648869
Hf       1.24639811       5.60501781       9.22795630       0.61581406      -0.43936883      -2.89197251
Hf       6.54682273       3.33517934       3.94832971      -0.46956720       2.19103756      -1.29695896
Hf       5.38481669       0.21881203       6.99173691       1.43929596      -0.09970685       5.17678166
Hf       3.57020372       3.76123716       8.62358088       1.75953040      -0.84915845       0.60106012
Hf       7.34799400       7.30654433       8.82339817       4.40988408       4.25038991       0.67486729
Hf       5.21896669       1.73979815      10.96364282      -0.81929865      -0.50462568       0.70808397
Hf       0.58867345       2.30438367       6.97512303      -1.43184019      -1.06045799      -1.78943541
O        1.32760490       7.04032629       7.91985153      -2.10370178      -0.36153437       0.21860653
O       11.09220909       9.89218777       2.91912584       1.27134266       4.08655070      -4.39321251
O        7.86334280       3.08138914       5.42452094       0.75481673       0.88275903      -2.13873844
O        5.63716148       7.11252155       7.95015460      -1.98821018       1.06945054       1.13198906
O        3.56257116       8.15329755      10.03713799      -2.44860202       2.39337605      -0.55937196
O        4.84203653       4.33380212      10.25720638      -1.81880111       0.34731877       0.97987991
O        3.31965232      10.43926861       3.34227185      -2.42376060      -1.93867578       1.48245073
O        8.64715676       4.51199909       0.33609540       4.18371693      -3.28178811      -2.91689513
O        5.36628379       4.24730410       5.01932147       0.33366575      -0.32961309       2.03670257
O        9.28077860       4.75549785       3.12334175      -0.20586630      -4.75083542       1.39426577
O        1.42933271       6.98201794      10.64991615      -3.00233756      -0.32663509       1.60257513
O        0.69710913       0.82128453       0.43710123      -0.98054001      -0.62188581       0.19564123
O        6.85950265       0.62682101      10.30721729       0.35962785      -0.63274913       1.16801110
O        9.56344924       2.05831277       1.61229531      -0.12756672      -0.51912408      -0.01595309
O        8.44246278      11.10030337       6.40641466      -1.25602700      -2.01094839      -1.81134099
O        0.16995906       2.92537852       5.06912623      -0.68630128       1.30307678       0.31031176
O        6.04625454       5.10876539       2.58623836      -0.52748521      -1.98130827       1.53469058
O        9.26051484      10.17745221       8.98571623       3.77738685      -2.91672073      -1.79286381
O        1.83689851       3.36361792       9.66130868      -0.75496741       2.61004775       2.37957406
O        3.43812863       7.76127710       5.88847385       0.25494636       0.62066998       0.78153147
O        0.73489880       2.98174563       2.55786608       1.05925003      -0.87964384       0.39064122
O        5.45941148       0.35711570       1.42247001      -1.29403783      -0.05042724      -1.39898146
O        8.15211750       8.13851194      10.54590333       0.52490478       1.04347836       0.15254484
O        9.17559151       6.20067481       9.04059240       2.29513314      -0.73206346       1.08180944
O        8.27613773       2.71985970       8.77680466      -1.21533720       1.13754284       0.32044137
O        3.41734415      10.37187374       7.50268495       3.18700561      -1.11669608      -0.94888598
O        3.06230454       7.34161558       1.13718525      -1.39640554       0.98994259       1.97867800
O        6.41620316       1.80493899       7.12038370       0.25025462       0.93268684       0.10896164
O       10.00654080       1.15701339       7.57942147       3.47184518       0.16279083       1.86976589
O        6.95195801       5.96425235       9.97180854      -3.66802357      -1.41493392       1.84612048
O        3.19188901       5.85446346       8.73748961       0.36035855      -3.17677802       1.17049752
O        6.59316910       2.86644659       0.75076160       1.89637748       0.11559834      -0.61735005
O        2.56902512       4.88402657       5.99292341      -0.21806296       1.06773149      -1.89264206
O        1.13079684      10.85726335       7.03910581      -2.83847630       0.09199056       2.57807754
O        6.52386387       9.26156382       5.39507814       0.17860814       2.60300655      -1.78273016
O        4.37440230       1.17072868       8.90490108       2.03424685       0.07800648       1.50111471
O        6.49469975      10.06243296       8.14220726      -1.00352064       2.14379954      -0.36252555
O        3.09075300      10.66912482      10.69446111      -2.52866000      -2.73354167       1.64212448
O       10.61315824       6.99326106       2.12792045       3.03156551       2.39465943       0.18099705
O        9.14315726       9.18458683       4.72321944      -0.29400431      -2.14324642      -0.81722395
O        0.21386346       5.04845037       1.01941982       0.37610192      -0.76456567      -3.81200182
O        5.65575292       4.52136407       7.93581018      -0.84679217      -0.83895080      -2.61452972
O        1.95358341       1.51436156       5.64348370       2.40610925      -1.07183341      -3.66857730
O        0.10648788       9.50984386      10.55816800       3.65845472      -0.43312191       0.22221188
O        9.35880180       8.01994267       7.38875101      -1.41152354      -2.94854189       0.02892906
O        9.77058984       1.03938835      10.14111360      -1.29318244       2.32409073       1.70653508
O        4.59292931       0.32799234       5.26989219      -1.11191874      -0.92308149      -1.30337529
O        5.81074355       6.80576499       4.58300941      -1.16201671       0.41119263      -0.41313511
O        6.81533123       1.13377784       3.37027780      -1.51780671       0.78908040       2.16953642
O       10.71268623       6.41855926       5.51159177       0.95425650       0.18827897       0.01692134
O        2.12432877       7.71726918       3.86305205      -1.53611912      -2.06324153      -3.16886095
O        5.40211312       6.83557078       0.94204185      -1.23973583       0.02432761       1.21869028
O        3.11753625       1.90449952       0.26277386       4.71865510      -0.07420106       1.10183755
O        5.90611138       8.74450015      10.13864188      -2.29719914      -0.13825238      -0.45362630
O        3.87571737       2.46739150       3.51887047      -0.28364342      -0.01153188       0.21214828
O        2.38471254       2.82498582       7.44010636       1.03563535       0.55935284       0.73382828
O        8.28714926       6.46952941       1.48483501       1.68814374       1.42484194      -1.74415412
O        8.76241782      10.28483234       0.80111651       1.41982318       1.63884331       1.09307622
O        7.51120532       5.94608599       6.55417138       1.52131356      -1.51063707       1.07061583
O        2.81865249       4.77259901       2.70484462      -0.62268793       4.83932462      -0.51751379
O       11.02838158       4.44876305       7.89149947      -0.36449235       1.17010605      -0.46729878
O        7.44733705       8.69869139       2.44716417      -1.97620158       2.46856842       0.83698421
O        0.43589997       9.00509863       5.53387508       1.38105072      -0.36967513       0.73280783
O        9.54950413       0.52242998       3.73208382      -1.70006436       0.74004664      -1.83999519
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.14773078 stress="0.04308747096529846 0.006623831213253465 -0.0021090848450358315 0.006623831213253465 0.035571467689712526 -0.0012291882520521673 -0.0021090848450358315 -0.0012291882520521673 0.036405546462708695" free_energy=-2686.14773083 pbc="T T T" config_type=melt 
Hf       0.51968979       8.51872512       4.79494264      -2.70611574       0.95268573       0.34770315
Hf       9.64396438       0.39997734       2.33337607      -4.86730202       0.11028902      -1.08615160
Hf       9.37224696       3.68039136      10.52278107       1.96237069       0.62955080       0.59109155
Hf       6.09974218      10.08675115       0.09421577       4.35016774       2.18293521       5.97904603
Hf       2.99694321      10.65642752       3.12819735       0.80244708      -4.04818607      -1.06217914
Hf       6.33321507       3.21984709       6.54911908       0.45569855       3.60095491      -1.29399221
Hf       0.50583298       8.53364512       0.69129752       1.07898975       3.78482945       1.68354863
Hf       4.92112559       4.99010303      10.20552369      -2.98680549       5.21376917      -9.58373323
Hf       6.88474775       6.56955623       1.35361697       2.53962917       3.56409769      -2.01286572
Hf       7.09387613       1.66580227       8.74867709       0.85630488      -1.47103327       1.69862145
Hf       6.28616739       9.41412115       4.36826369       3.01447381       5.34958531      -7.45134404
Hf       9.90087709       0.27980015       9.90772646      -1.01338229       0.54982921       3.45816526
Hf       2.36719296       5.18296531       4.23080918      -1.13287853      -0.24515643      -0.66478705
Hf       8.35938784      10.84604833       6.11327065       3.32218941       0.61762698      -2.62990333
Hf       1.06959290       1.71183907       1.41394053       1.24180324       1.98235923      -5.35434295
Hf      10.45263491       6.08238410       2.44674353      -3.66588076       0.65809960       0.56779510
Hf       9.97360561       3.68946787       4.77855346       0.29776039      -2.05290876      -1.27019753
Hf      10.05090927       6.12970392       6.75124159       1.97219965       3.50238190      -2.86939314
Hf       1.00159201       0.58155062       5.70995554      -3.30832436       0.05543523       0.21359825
Hf       5.46231150       6.07277366       4.48327460      -1.40059874      -0.18355408       4.04993817
Hf       4.67656818       2.03667658       3.59838294      -2.39086189      -1.07414219       0.60198691
Hf       3.82749596       7.53532546       1.68864117      -1.55209749       1.77613558      -4.73641712
Hf       2.95469414       6.13192895       7.50139483      -1.06133371      -8.62432655       0.55032389
Hf       1.45159314       9.64857472       8.82500496       1.94707891       1.30967880      -0.35047741
Hf       4.43603876       8.46849395       8.82136629       0.65190551       0.34870260       2.27041050
Hf       1.28755032       4.78726921      11.08846156       0.63545521      -0.91154657      -3.11406557
Hf       7.36519657       3.41703247       3.34077113       2.43793297       1.54754978      -1.34069880
Hf       4.53694762      10.87641338       6.01276332      -0.68938772       1.75056921       0.13195532
Hf       3.45164010       2.38461746       8.52504423       3.91783118      -2.55485861       1.67431656
Hf       7.74370488       7.53517574       8.92383952       3.18374769      -3.77558462       3.33415828
Hf       5.89126347       2.54448268       0.30510290      -3.68383749      -1.93584697       2.11892521
Hf       0.70297238       2.23847031       8.33937299      -3.49739422       2.54045934      -0.64648099
O        0.72779662       5.77429743       7.41216250       3.02903571       1.34141622      -1.50872285
O       10.94881357      10.48957087       0.90619508      -0.18531429       1.70716505       1.73186908
O        8.02958410       3.85544793       5.25417912      -1.19248034      -0.39753686       0.78004034
O        4.70082750       6.46374157       8.88884890      -1.09203069       3.45945983      -2.07297551
O        3.05892800       5.89450183       0.14156069       0.67029530       1.42327409       0.69999505
O        5.00969780       3.17990880       9.61311571       0.27930805      -2.31319992       1.33790077
O        2.36675022       8.73593302       2.05276285      -0.47672306       0.88582549      -0.09070362
O       10.64990182       4.01713988       0.79924447       3.12458540       2.55249656       0.05228572
O        5.60525961       3.41690274       4.55807266       1.94453568       0.71658506       0.60011879
O        0.48156078       4.30598966       3.88999325       2.13827552       1.35484323      -0.90327534
O        0.48065364       6.72210912       0.44815386      -0.70161296      -4.69394446       1.86346862
O        9.80766331       1.69815565       0.62396596       0.31719242      -1.70380732       0.96390890
O        5.70705229       0.72196880      10.38413785       1.04818134       2.19760121      -0.45584811
O        7.43145637       3.36440522       0.10075336       2.47555503       1.24214070      -0.85571498
O       10.13417815       0.69411235       5.57643860       2.38351871      -2.09288951       0.53370044
O        9.68101241       5.75343797       4.75083197       1.08820652      -2.23665838       0.53124090
O        9.11459950       4.28739978       2.32879405      -2.12537606       2.46875765       3.63252418
O       11.10026728       0.34790212       8.12935745       1.83594795       0.72279974       1.09823625
O        0.63853353       2.13205429      10.34743248       0.95166028      -1.54631516      -2.33971353
O        3.15961827       7.83763563       7.52423607      -0.46659559       8.04788310       1.58476622
O        3.38921391       3.40456021       3.63217240      -2.33059994       3.10534415       0.87526537
O        7.95493789      10.90769546       0.85250907      -1.10657405      -0.84516227      -1.23938134
O        6.40743865       8.97945277       9.66850338      -0.36089238      -1.10688890      -2.07953338
O        9.36748855       7.46491483       9.84991738      -3.09159516       1.43266815      -1.66820444
O        7.03655767       3.63398191       8.36272416       0.28453593      -1.23029598      -1.75995690
O        4.99518955      10.00755090       7.69923766      -0.68365765      -0.92005219      -1.23913916
O        3.32808127       6.19786719       2.85755346       1.72885345      -1.38690819       2.24916800
O        5.13389497       1.89287720       7.47235545      -0.41610195      -0.42304560      -0.62533860
O       11.07527065       2.63077610       6.41415918       0.42958739       1.76718210       0.26429867
O        6.79266693       6.28012097      10.33760300       0.34141629      -0.32697861       0.57819670
O        2.71155682       4.35799657       9.15405861      -0.03508483      -1.42621113      -1.04630932
O        5.10809961       4.62538111       0.70395839       2.77612910      -3.76509869      10.42303341
O        3.36129781       6.42908696       5.65565751      -0.84313929      -2.35555983      -3.69470042
O        1.37420218       9.39597934       6.84932573      -0.90631737       1.88155255      -1.04649890
O        4.24648215       9.30171737       4.43504643      -1.28572490       2.68971122       2.45347782
O        3.31623957       0.37362017       9.07752114      -2.96509226       0.96168306      -0.29566532
O        7.58453331       1.33429922       6.92700626      -1.31872702       1.86757940      -0.83242662
O        2.49885907       8.53401478      10.54389700       0.09240382       1.65220171      -3.19428410
O       10.62624819       8.12466181       2.68665016       1.56742840      -0.55866997      -0.85727825
O        5.85621976       0.82533906       4.88950718      -2.30637203      -1.99188037       1.23784656
O        2.07621644       3.30705876       1.01907782      -0.19127488       1.63872379       0.12143347
O        5.12305005       5.11139673       6.49059624       1.97760152      -1.66412962      -0.84150157
O        0.99541164      10.33696421       4.09172500       1.52182633       0.89328737       0.99316682
O       11.07125744       9.42693786       9.93319715      -0.18789028       0.26863793      -1.14093115
O        7.26837967       9.24855595       5.99459996       0.33701154       0.88386913       3.59615661
O        8.98760960       2.12349749       9.46867621       0.75603016      -0.75210296      -1.65774392
O        3.00356766       0.97924472       4.96237843       1.70922102      -3.31369441      -1.97692684
O        6.49970696       7.66862647       4.47596972      -2.11827102     -10.22471569       2.02578209
O        8.55363554       2.00420401       3.42332892       1.84953672       0.21026681      -0.27368565
O        8.31525618      10.91660591       4.19782645      -0.72857355      -1.73609029       0.07417893
O        1.26553770       7.01246951       4.09314053       0.92278750      -4.18145068      -0.36725133
O        5.73441523       8.27177930       0.88099674      -3.35070439      -3.59134200       0.34975331
O        2.94664695       1.11375243       2.05802876      -1.28436462       0.39168875       0.09126297
O        4.70277118      10.39761545       2.14219401      -0.42690764       0.25062502      -0.25937372
O        6.10697165       2.21054233       2.28501416      -0.76596480       0.27891616      -1.37499308
O        2.48547600       1.92516249       6.93225539      -3.52437162       0.46404341       1.84447845
O        8.60045463       7.25752409       1.58792136       1.25569083      -3.62518954      -0.09725645
O        8.32622061      11.08237194       8.87945794      -0.12100896      -1.95629770      -0.25569461
O        8.71699626       5.79553343       7.90107893      -3.37789646       1.53166585       1.06893877
O        6.19858806       5.46230695       2.83467291       0.84818346      -0.90158769       0.76409333
O       10.81814601       4.52028765       9.24670191      -0.18438224      -2.66463853       2.11233326
O        7.08414328       8.88574539       2.67583923      -0.87981641       0.77108615       0.61993790
O        9.92702155       8.12862981       5.62157270       1.35532966      -0.59091168       2.17006039
O        0.11882308       1.38498368       2.93773238      -0.72021775       0.31189283       2.92355654
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.34452633 stress="0.0473654810367334 -0.0031586700082248515 0.004256338815251798 -0.0031586700082248515 0.04030011631786258 -0.015168414957812371 0.004256338815251798 -0.015168414957812371 0.036563271676470596" free_energy=-2694.34452633 pbc="T T T" config_type=melt 
Hf       0.03101128       8.19790571       3.66600673      -3.82803212       0.97521982      -2.81794256
Hf       8.93322893       0.08890422       3.64404409      -2.83356256       3.67616475       2.35573157
Hf       8.41648993       2.34280224      11.10394504       0.62867679       4.73302255       2.98408905
Hf       6.46949164      10.17509366       0.44258573      -1.27326327      -1.02824180       2.62950951
Hf       3.62006268       0.15327299       2.70856060       2.61606765       3.43216309      -0.28516417
Hf       6.96320413       3.70840108       7.46298570      -1.74702704       2.29100997      -0.27485375
Hf       1.66595577       8.23139971      10.75771215       5.82018489       5.71565906       0.81134032
Hf       4.49243520       5.98580679      10.23289041       3.04236894      -0.12414025      -4.37604731
Hf       6.90263787       5.01301902       1.30098004       0.86956438       3.77164476       0.10283307
Hf       8.61099965       0.40388003       8.87083905      -1.11224975       0.17333286      -3.90429570
Hf       7.17605760       8.53455460       3.95515675      -0.76217006      -1.26317212       0.29560171
Hf      10.50979853       0.11100603       1.16304514       1.63599260      -3.77193350       6.20651671
Hf       1.42806214       5.79650943       2.01320733      -0.87264657       6.90328075       3.09974760
Hf      10.77998146      10.04673878       6.68612396      -2.93907522      -0.77110741       0.63693999
Hf       1.12949638       2.86782013       1.19545384       0.97238028      -5.78463920       1.07900001
Hf       9.87453858       6.09351004       0.65840720       0.12893313       2.94767188      -0.49529487
Hf      10.06933521       3.60889431       4.13184711      -0.98849665      -2.34297008       1.04329249
Hf       9.66703865       6.28235034       7.02185648      -1.64667183       3.81773143       1.12879700
Hf       2.43554484      10.97320573       5.08190994      -5.24611042       1.17977269       2.29613617
Hf       4.35707166       6.01934589       6.02391914       5.52631058      -0.34291034      -0.96206608
Hf       3.27141770       3.10055983       4.39873770      -1.51335744       0.54873232      -0.79333425
Hf       4.13093431       7.02082960       2.75578633       1.87982801       0.50671053       0.87819166
Hf       1.48335050       7.08730833       6.06729127       2.97934131      -3.31980270       1.21287291
Hf       0.59363724       0.36442380       9.63594229       6.18262991      -3.31156929      -0.38071821
Hf       3.91927899       9.53259880       8.77833593       0.20758446      -1.64523456       3.21709229
Hf       0.59550305       5.05571105       9.32020884       2.06571833       3.30610151      -0.93759048
Hf       6.39717653       3.02811310       4.27555708       3.43052420      -0.39799936      -4.33345129
Hf       5.92729240       0.15799418       6.15547273       0.20447002      -3.72662307       0.03176133
Hf       3.79688433       3.07608814       8.47060958       0.36111660      -1.01621933       1.83483047
Hf       7.62032510       7.23799807       9.71535179       0.07349872      -1.01946042      -0.62396539
Hf       4.95753161       2.27922643       0.41074795      -2.09828156      -3.02321227      -4.24272489
Hf       0.74858444       2.37629636       7.28739885      -1.14616143      -1.23774361      -2.31306926
O        0.49412968       6.66474445       7.82589534      -0.13297550      -1.10475463      -1.67122190
O       10.44699024      10.07018836       3.29514286       2.25641992      -0.35286865      -3.42086578
O        8.18402303       3.58186714       4.73839347       1.37899571       0.26634320       1.47425226
O        5.81292204       7.20948907       8.97342102      -0.30763762       0.32467036       0.35037901
O        3.49923616       7.65947454       9.60572763      -1.89537099      -1.19880868       0.58037607
O        5.01335091       3.80183178       9.89923397      -0.73346749      -0.64898328       2.97428328
O        2.00431475      10.42430995       3.09833346      -0.45325705      -2.10141898       2.01469718
O        8.99108354       4.42825015       0.28414692      -2.16473477      -2.76972965       1.06964989
O        4.82872487       3.79544304       5.21097382       1.38835170       1.20061431       0.56353727
O       10.41751334       5.01861881       2.72601686       2.57014061       0.27745046      -2.25674872
O        0.50856696       7.02154792      10.48316790      -3.72440441      -8.61208581      -1.56711071
O        1.13905840       0.71544321       0.66710640       0.01120169       2.17769735      -0.75895472
O        7.31369060       0.80447160      11.03891338       0.12618404      -0.70526872      -1.99804136
O       10.07970118       2.24248196       1.23190807       0.26501338      -1.00396119      -1.24677361
O        9.51741899      10.69062784       5.47675455       2.97187882      -0.05828087       3.30234953
O        0.18778542       3.14109892       5.62719715       0.39556861       1.96943494      -1.27605341
O        6.60540511       5.00782287       3.28388575      -0.50952789      -1.63582806      -1.88027545
O       10.38744152      10.45732234       8.74328034      -2.64146354      -2.03799831      -2.76898319
O        2.08727074       1.91878974       8.77344945      -2.30526237      -0.38821883       1.12800290
O        3.46778747       7.68104387       6.05339948      -2.35386871       2.23836931       0.44302447
O        2.14386633       4.14267893       2.19471163       0.48982456      -2.95093025       1.31755785
O        4.53744790       0.03282445       1.16986630       2.53117168       0.47997494      -1.31018207
O        7.56069074       8.84953363      10.76912832       0.39067975       1.44464001      -1.39888714
O        9.47658456       6.28764556       9.67628921       0.28470476      -1.40677236      -0.95700844
O        7.57042237       2.46472451       8.93841563       2.66793673      -0.02918747       0.61160773
O        4.54223974      10.10185975       7.09919268       1.08694418       1.08579446       0.41876963
O        2.78042275       7.48117805       1.25321938      -0.12783846      -1.87155614      -0.38195561
O        6.47688805       1.96357551       6.21484029       0.34818925       3.92771424      -0.01956105
O       10.18291005       1.46158380       7.57651511      -1.45714944      -0.80132990       2.75170941
O        6.83109583       5.50114860      10.36604314      -1.14917640       0.72325980       1.47371325
O        2.67893130       4.50219116       9.42729552      -0.77659957       1.78349086      -1.48179094
O        6.65829350       3.17839464       1.10387330       0.61829305      -1.85849831      -1.44555519
O        2.73948424       5.47612188       6.48594369      -5.86108699      -3.08704536       1.22518490
O        1.10161328       0.16874325       6.80252796       2.17386603       1.24794847      -1.64486042
O        7.46119508      10.33900964       4.92886044      -4.83504291      -1.98628590      -1.24891215
O        4.81729037       1.26039053       9.72591492      -1.00179055       2.14746299       0.25667660
O        7.22576217      10.97021618       7.57196152       2.05869373      -0.03070279       2.60906295
O        1.86199699       9.57536103       8.86180363       1.09301960       1.47037351       1.25601960
O        0.02893719       7.67933089       1.62307014      -0.28290357      -2.48134143       1.48492220
O        9.08249725       8.02624433       4.25272173      -2.92375394       0.41525585      -1.06273142
O        0.92877618       4.08469536      10.98609775      -2.10852626       2.16957733      -0.20279784
O        5.09990114       4.84741317       7.79510921       1.13464696      -2.31033746      -1.95371138
O        1.78187183       1.65695334       4.04752936       3.62602911      -0.86077425       1.00437658
O        0.43503048       9.66216284      11.00138474      -1.52442081       3.21784414       0.72796194
O        9.21038807       8.05532726       7.72365693       0.16751305      -2.44587783      -2.06513804
O       10.01724954       0.53942262      10.58901155      -5.54034184       3.23386572      -3.91189262
O        4.24515649      10.68581146       4.88804245       1.19457831       1.08351469      -3.46539475
O        5.46764472       7.14945707       4.64555068       1.37770219       1.10758323      -1.86682190
O        7.55733676       1.52631000       2.97258470      -1.79683394       1.90233442       2.47780416
O       10.93276872       6.57688888       4.98546836      -0.30536625      -1.43397534       3.26798905
O        1.75473725       7.28036621       3.41269659       1.25815180      -0.85684781       1.06216936
O        4.84515193       5.96724945       1.06465944       0.87838541      -0.71410676       1.42313752
O        3.08891817       2.23651041       0.85949039      -0.74253014       1.09231403       0.31524233
O        4.94642766       9.62243381      10.52248306      -0.43582583      -0.01796493      -2.63747885
O        4.59345480       1.97488383       3.12508062      -0.71391906       1.85805992       2.17217566
O        3.47184900       1.99810639       6.55245274      -1.09260734       1.12582394      -1.50731830
O        8.40386571       7.12092040       1.02330485      -1.54822483      -2.26719498       0.56446250
O        8.13214452      10.55072904       1.94355289       0.49359838      -2.37285420      -0.91115911
O        7.61116750       5.51811636       6.72139281       2.62276992      -2.14225992       2.22529863
O        3.12038241       5.36510751       3.92296354       2.06296410      -0.06056404      -0.64028927
O       10.84399113       3.91621757       8.09464953      -0.02162847       0.99184560       0.70212772
O        5.57042184       8.50845712       2.40343426       0.59158687       0.15595240       0.52166394
O        0.85510442       8.84578178       5.45265096       0.34073136       3.32717235       0.94120013
O       10.16131306       1.74952966       3.70583006      -0.00628320       0.30699160      -0.85667579
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.9388006 stress="0.05480352504217493 0.009797121632047223 -0.008090076032646101 0.009797121632047223 0.031020293851987284 0.006886532868324326 -0.008090076032646101 0.006886532868324326 0.05723284571723043" free_energy=-2686.9430885 pbc="T T T" config_type=melt 
Hf      10.96627305       8.55069763       3.51618881      -0.77059068      -7.01148311      -1.04961458
Hf       7.91432460       0.02608526       4.03994035       5.62764362      -1.93046198       0.07067640
Hf       8.43293164       2.55536970       0.09265929      -0.52852984      -1.95703244       2.76152454
Hf       6.92096728       9.68670239       0.42280547      -1.70750380       1.21115033      -1.35583827
Hf       4.36919193       0.50766048       2.50251252      -4.12449562      -0.57958458       5.16093529
Hf       7.36175750       3.22715364       7.52523662      -1.46177738       8.01200685      -2.95465407
Hf       1.93343883       8.76378503      11.01944824       1.95905909      -0.87324713       0.70850359
Hf       4.42179287       6.20740011      10.22120133       3.62811245       2.55467350      -0.94422077
Hf       6.98393385       5.26100172       1.10108757      -1.74162458       1.21578779       2.61155919
Hf       8.53193314       0.79987203       8.52380775      -0.54948463      -3.85741126       1.06088274
Hf       6.99111378       8.08919413       3.98188735       2.01674804       2.50196325       3.13176780
Hf      10.29581189       0.22011770       1.48887376      -1.38013041       0.54133083      -0.21756447
Hf       1.46368032       6.05978823       1.80290589       1.76306955       1.27548496       2.18382964
Hf      10.25565256       9.92634666       6.54535034      -0.75340670       2.29967258      -0.01509953
Hf       1.31684628       2.64021316       0.92044375       0.59708395      -1.14917810      -0.80190909
Hf       9.96609024       6.08493792       0.27787513       0.37137252       2.73259473       0.19797271
Hf      10.30220852       3.18006986       3.92858732      -7.26371918       2.64226810      -4.60385045
Hf       9.79486593       6.28264068       6.93199203      -5.60104572       0.16093157      -1.17720043
Hf       2.41635605      10.28269006       5.27961227       4.88561959       4.64732884      -1.95343195
Hf       4.81438923       5.72812534       5.92169027      -0.52919404       1.85817716       2.89821329
Hf       2.59634253       3.46287412       4.74272813       2.98125829      -2.89507899      -3.22328875
Hf       4.51384470       6.75959956       2.95092174      -5.20544778       2.01128642      -4.49083203
Hf       1.53484148       6.74326592       6.36038819       4.00004093       3.49561749      -1.00988947
Hf       0.27485448       0.11789195       9.60827722       2.02810467       4.71206107      -3.35108181
Hf       4.12499419       9.86041064       9.22209948      -3.23690028      -2.50594743       3.08304694
Hf       0.76460252       5.19791219       9.30405270       3.84680813       1.81908994       0.67282072
Hf       6.38164585       3.13842015       4.03307343      -0.90382779       5.02532871       1.34658210
Hf       5.44999774       0.24799425       6.41520972      -0.78893443      -0.42787435      -2.60168371
Hf       3.77867410       3.48520608       8.86910819      -2.05485890      -0.17456941      -3.04021499
Hf       7.71932427       7.06108090       9.35133119      -5.59406726      -0.81800376      -1.02032970
Hf       4.99210292       2.02663816      11.04629125       0.54241820      -1.24019387       3.26749559
Hf       0.72494058       2.59247804       7.07507465       0.66601662      -1.81164908      -0.73055919
O        0.38483919       6.64191310       7.92967191       0.90020098       1.02085698       0.22383010
O       11.05305542      10.14468174       2.71148673       2.13027461       1.05719479      -1.26715082
O        8.21548960       3.06680414       4.83279873       2.12396450       0.16739562       0.30882042
O        5.34220274       7.02869508       8.60645218      -0.89436193      -0.12933350       1.78601385
O        2.27283024       8.84589430       9.18241045       3.76228055      -1.14194183      -2.01032427
O        4.10561279       4.04089681      10.87899218       0.67294330       0.38463670      -3.06175675
O        2.93398097      10.08135385       3.16329181      -0.55001230       1.62907955       1.51856564
O        8.79001735       4.63774830       0.69042081       0.22196208      -5.20309699      -1.23636171
O        5.09973753       3.89611198       5.48159382      -0.36807724      -0.33174803      -1.03284979
O        9.89610868       5.15852405       3.64829489       1.47344182      -4.01406922       0.58133326
O        0.94481459       6.77523566      10.67075339      -1.70763823      -0.22272190      -0.89737423
O        1.08605694       0.74264276       0.37529971      -2.07242105       1.17376973       1.54446750
O        7.24122899       0.66844606      10.67166308       0.81181002       0.47522785      -1.64116262
O       10.38486805       2.16209667       1.40341662      -0.59780962       3.93499031      -1.92547384
O        9.40203265       0.48144415       5.71401740       0.70632792      -3.75063672       1.88026178
O        0.66541897       3.41727062       4.89599223       0.56808667       1.85636913       7.10674284
O        7.22520525       4.85815368       3.18158635      -1.96822192      -0.37659310      -3.44907403
O        9.58627748      10.32450450       8.42715747       1.35970053      -0.51728815      -1.84550154
O        1.58208876       2.65692345       9.86002733       0.07058458       2.77656619      -0.71499307
O        3.82954150       7.43158788       6.12338637      -2.60427268      -0.39716793      -0.29901677
O        1.50528149       3.02169836       2.87195497       0.71089307       0.78042683      -0.74730507
O        5.51551512       0.02879258       1.01780924       0.07354227       0.55220383       0.27953884
O        7.52686108       8.84362572       9.59654682      -0.28126692       3.28573265       3.19320997
O        9.53076619       6.56141151       9.33978895       2.35848858      -2.18305179       0.00509271
O        8.03408082       2.86449691       9.38255617       0.15692807      -0.41686035      -1.38243488
O        3.99390955      10.28486811       7.25478245      -0.66483968       0.60750412       0.23597485
O        2.82607934       7.16364620       1.08912691       1.97196901       1.17084612      -1.90154551
O        6.57123711       1.99694966       6.38812546      -0.91116200      -0.61899949       1.67898068
O       10.35060809       1.91217184       8.27357692      -1.70114310      -2.09316253      -0.06957146
O        6.54322438       5.68091716      10.30310844      -1.17925683      -1.52282275      -0.75197581
O        2.64345563       5.77814881       8.72339067       0.28145182      -2.92607183       1.38854139
O        6.51750989       2.92268175       0.91130504       2.55161269       1.47337894      -0.62919739
O        2.40515913       5.39381900       5.46640247       1.53611716      -4.03795348       0.41521781
O        1.05067857      10.76712566       7.58842345      -2.67160603      -0.51647461      -1.62436242
O        6.77267229       9.64271268       5.20205203       0.47827370       0.07471084      -2.91787151
O        4.54932114       1.66719191       9.18767035       0.20391959       0.50076778      -0.29108002
O        6.90833596      10.70137669       7.31573736       3.25316690       1.13895757       3.97313891
O        2.93162809      10.44872033      10.85007454       2.62802329       0.20689234      -1.68639531
O       10.75374070       6.80280975       1.83673878      -0.11270569       4.19389127       2.11505743
O        9.19849850       8.89328609       4.05741094      -1.76265061      -0.18748860       1.03122568
O        0.49907925       4.81822350       0.78858826      -1.82534102      -6.71713814      -4.03896463
O        5.30300965       4.43433611       7.99231026      -0.25310391      -1.66677917       0.37123311
O        1.83910177       1.59648871       5.49502577       0.04629862      -3.63219585      -1.24615904
O        0.42528153       9.78535045      10.56623396      -3.06103367      -5.16792096       3.09735167
O        8.36998251       7.68170542       6.54937177       2.81507818      -0.67733380       2.03189127
O        9.69472515       0.41335608      10.60393333      -2.02317838       2.21950988      -0.37813993
O        4.45317202       0.14153003       4.69390882      -1.07559719      -1.80794627       1.12470065
O        5.76360668       6.53879220       4.37878417       2.29361130       0.98292044       2.78274821
O        6.64648201       1.29821530       4.04566154      -0.56077485      -3.50080535      -2.04303842
O       10.90047687       7.19643933       5.55417573       0.36596061      -1.10626363       0.22966700
O        1.96431471       6.93276644       3.40591164      -0.40978212       1.38067297       2.13597203
O        5.24983324       6.61304433       1.09664128       1.10734958      -2.42405178       0.69610243
O        3.45129089       2.00574094       1.14069619       0.60377338      -1.70269921       0.01169016
O        4.99450989       8.77000972      10.88241381       1.41620148       1.42595495      -2.04920527
O        4.48559061       2.21359431       3.62514675      -0.80233430       1.04060321      -1.59957101
O        2.67515379       2.75147700       7.15283416       0.82538032       3.36480658       2.59800926
O        8.13411297       6.95514428       0.50913277       0.19639972       1.12210767       0.34845197
O        8.26678730      10.16224397       2.03270280      -1.62969405       0.34672365      -1.41841883
O        8.08910116       5.03646317       6.87082497       0.25587765      -1.88939649       1.83171911
O        4.02889038       5.00431149       3.23355672      -1.50386274      -1.37361347       0.80178627
O       11.03118731       4.33565761       7.74504465       0.08279877      -0.48002287      -1.16793091
O        5.58614291       8.67326246       2.87573881       1.57260848      -0.35723427      -0.54742998
O        0.86502343       9.18380220       4.97888457       0.89375741       2.19339701       3.79878996
O        9.49738326       1.13483626       3.21783410      -1.00672780      -0.93225013       0.13096279
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.7007484 stress="0.04158795961379691 0.0014451732786138532 0.006976010874768097 0.0014451732786138532 0.05455294922251309 0.00045868478572172163 0.006976010874768097 0.00045868478572172163 0.05751407533583204" free_energy=-2682.70954326 pbc="T T T" config_type=melt 
Hf       0.49297718       8.45660493       4.79574670      -1.22340301       0.18779510      -2.32303771
Hf       9.66137499       0.40089636       2.36046777      -5.31194691       0.56906253      -1.30328526
Hf       9.41937673       3.65518158      10.53708162       1.76317168       0.57230837       5.12032082
Hf       6.05404160      10.07728599       0.15023034       4.71261407       1.63185273       4.47090637
Hf       3.00236639      10.63899336       3.17927846       0.06581560      -1.48910972      -1.47170006
Hf       6.38432928       3.22101770       6.54483673       0.67187456       4.13642823       0.90867523
Hf       0.49219022       8.56969660       0.69453066      -0.97421676      -1.47267778       1.29305742
Hf       4.91666563       5.00333960      10.21649313      -1.39235156       5.68378089      -1.91962505
Hf       6.87781474       6.59999425       1.28281991       4.67861501       2.39617170      -0.16148322
Hf       7.12089575       1.68091154       8.73542308       1.91260785       0.13648655       1.24808885
Hf       6.26281199       9.45250252       4.38650191       5.82347921       0.31030747      -5.57908175
Hf       9.89833061       0.27867931       9.86161246      -0.56391912       0.22866352       4.35877946
Hf       2.33125234       5.20658195       4.21872201      -1.87118448      -3.16617078       0.96071412
Hf       8.33175509      10.88015524       6.11928496       5.34760201       2.49780623      -0.26029446
Hf       1.08407926       1.68603005       1.38472621      -0.20803338       3.43046250      -2.57538340
Hf      10.45616117       6.08789082       2.49573101      -3.14058694      -0.05917534      -0.62160888
Hf       9.93743028       3.66624376       4.79651822       4.08797958      -3.04539941      -3.51600138
Hf      10.05047308       6.11337994       6.72132638       1.27900026       2.19338574      -0.55069557
Hf       1.02730106       0.61781680       5.67239179      -3.27673639      -0.08558124       1.00607352
Hf       5.42712973       6.08581907       4.43249773      -3.53293534      -1.81347343       4.02880425
Hf       4.69184762       2.00080371       3.60457242      -3.09445510       2.46018147       0.10165143
Hf       3.79585623       7.55176662       1.69114956      -1.17427597      -3.14159624      -2.56827117
Hf       2.95901403       6.12732783       7.50900639       0.23954035      -1.31409789      -3.56553750
Hf       1.46671508       9.64265815       8.83333706       0.79137673       0.34782306       0.59996692
Hf       4.45635496       8.48410061       8.84668448      -2.02481438      -0.32015212      -0.14571856
Hf       1.32784538       4.77850592       0.01979681      -0.43075603      -0.58086460      -2.38904343
Hf       7.31807469       3.45057835       3.32802452       3.48632349       1.67149176      -3.11112032
Hf       4.54749664      10.91959902       6.06186076      -6.86717821       1.22009288       2.41793484
Hf       3.44078496       2.40624510       8.50885121       3.17586951      -3.21586192      -0.34712235
Hf       7.74474342       7.51926940       8.91353819       5.26952356      -3.96485506       3.85851041
Hf       5.85452899       2.55801226       0.26737620       1.62372390       0.43117253       3.29683788
Hf       0.65145898       2.22188398       8.38012478      -2.70641552       3.07630409      -1.22403890
O        1.01355100       5.69939308       7.26110200      -1.21423600       1.38232331      -1.01364153
O       10.78418039      10.33310673       1.00565632       0.91521392       2.22400542       0.41188860
O        8.09245182       3.93914689       5.05983401      -2.76404683       0.29462343       3.38182391
O        4.56031246       6.40456850       8.76067573       0.06350441       2.69542823       0.39240883
O        3.26464375       6.07267958       0.24038391       0.69499378       0.90338277       0.64841706
O        5.19902193       3.28847610       9.50562939      -1.64016169      -3.68266588       1.32669160
O        2.20068008       8.50144547       1.91054450       0.26834272       2.37848692       0.49922198
O       10.88610869       4.01305835       0.91199147       0.17117585       1.38979985      -0.52058803
O        5.78393165       3.32683769       4.73775857      -1.70899186      -1.53421230      -3.88444020
O        0.63017933       4.13263130       3.93660663      -0.89752890       1.00537242      -0.33215064
O        0.44300959       6.51381446       0.42028642      -0.19566169       0.90044534       2.92267028
O        9.79760335       1.74415591       0.63385998      -0.03608592      -2.36753990       1.74204842
O        5.70720313       0.71086941      10.35014713       1.38032741       1.99129152      -0.37652924
O        7.49411049       3.50288360       0.10405536      -1.74523545      -1.58145945      -0.40863971
O       10.24346209       0.69947544       5.57336330      -0.50631815      -2.23610287       0.14950972
O        9.75662108       5.70009351       4.74428961       1.21869945      -0.54180125       1.69048571
O        9.19234701       4.22461892       2.39091990      -1.53348810       3.22992723       2.90114709
O        0.05295048       0.37265393       8.12852485       0.87466918      -0.10507010       1.82257067
O        0.44264160       2.07950379      10.42814133       2.47883450      -1.83478240      -3.13117650
O        3.06976492       8.01864899       7.32157463       1.26349502       0.39382603       3.73788826
O        3.40547624       3.50809130       3.56086862       1.96738893      -1.11394916       0.93504891
O        8.14030079      10.88247446       0.92143020      -2.21484925      -0.68696159      -1.54416623
O        6.44919266       8.84962127       9.61519235      -2.17710881       1.26343776       0.00071336
O        9.32240088       7.51268660      10.08629686      -4.76708291       0.19927544      -3.65039287
O        7.07524160       3.77197223       8.37435360       0.52465886      -3.62352666      -2.12219947
O        4.88396226       9.93775184       7.58242990       1.23626172      -1.91084735       1.50350950
O        3.43937543       6.12448911       3.06440772       4.78163757       3.21653245      -3.85129644
O        5.06499117       1.82030606       7.28939574      -0.07913545       0.40512423       0.90953513
O        0.10145690       2.70291227       6.31695785      -0.61433434       1.11544073       1.51825540
O        6.98128652       6.17037596      10.19691991      -2.30145933      -0.01749718       1.81391325
O        2.73168141       4.30350816       9.08117703       0.45536178      -1.07996437      -0.09170258
O        5.27916008       4.58418713       0.85755504       0.76803169      -2.30253376       0.54280652
O        3.29469746       6.43752813       5.39502316       0.94797672      -1.61178021       2.81710773
O        1.40025145       9.51170313       6.90058189      -1.72074294       1.91842457      -1.95468244
O        4.26948745       9.28662987       4.38926132      -1.68508998       2.73109058       1.10998491
O        3.31289558       0.22555810       9.12764746      -2.82939724       1.44651095      -0.54808666
O        7.62507462       1.45231646       6.88254349      -1.26010756       1.77996227       0.58080575
O        2.58218882       8.59357205      10.34005851       0.65909272       1.41458259      -2.89106010
O       10.48868139       8.23042071       2.74343547       2.42891255      -1.14166700       0.33240171
O        5.83738074       0.58746219       5.13658762       1.68679253       1.08021438      -3.22006790
O        2.07248347       3.30863801       1.06283494       1.20166142       0.68277856      -0.36452110
O        5.23981904       5.12606859       6.45119866       1.05672671      -0.92670230      -0.98918897
O        1.02009126      10.32985626       4.01104958       2.25000199      -1.23508235       1.66057563
O       10.91704221       8.99475354      10.00330099       3.30956668       3.85509199      -3.32378125
O        7.40268501       9.31527171       6.05718044      -3.11237335      -2.80736446       1.26417007
O        9.05259849       2.18382961       9.42619433      -0.67589498      -3.23257863      -2.80764714
O        2.90833101       1.04527860       5.08969256       4.51915885      -3.49500482      -4.68484250
O        6.46947798       7.58525962       4.21617675      -1.47527889      -3.05989272       3.31905640
O        8.58653629       2.10496714       3.37856880       2.21109505      -1.50385699       0.34225252
O        8.11064883      11.00256578       4.32785267      -0.55117611      -1.38687248      -2.79574560
O        1.23800237       6.85265961       3.95257095      -2.42284273       0.19995619       0.07618752
O        5.65746890       8.30654809       0.91643454      -3.29780932      -3.37747600      -0.72208939
O        2.95179278       1.25588293       2.13398209      -0.60724265      -2.01109740       1.38614086
O        4.72772682      10.59961933       2.04925103      -0.60317694      -0.71552989       0.03426220
O        6.24942881       2.04023827       2.26876571      -3.07957420       0.80882818      -0.48567649
O        2.43207967       1.90954395       6.88843018      -2.26317005       1.20402188       4.95130723
O        8.75423034       7.12705180       1.51858981      -1.36364084      -3.71581113       0.25552599
O        8.41353603      10.96132071       8.81517692      -1.31447958      -0.06105621      -0.60617552
O        8.62384324       5.72862440       7.90363308       0.54765044       2.58582828      -1.67042048
O        6.25413934       5.47670268       2.83745253       1.55769099      -1.07426504      -0.48293805
O       10.75586621       4.40007259       9.43630617       2.25306466      -0.18043151      -1.34992291
O        7.03524311       8.78153519       2.59717703      -0.43273415       2.08458272       0.44200767
O        9.87813848       8.19133303       5.59797594       1.83317537      -1.44776054       2.24879833
O        0.19671099       1.19010885       3.01175914       0.42938444       1.30998587       0.11535866
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.98437451 stress="0.04065691141933807 -0.007171263031077678 -0.020300698879103254 -0.007171263031077678 0.05536447719834311 0.013378051590403036 -0.020300698879103254 0.013378051590403036 0.04951739434968542" free_energy=-2692.98437451 pbc="T T T" config_type=melt 
Hf      10.94334274       8.41518770       3.75581287      -0.13484431      -0.48445126      -1.11066162
Hf       7.72956272      10.72418116       4.22527126       4.72939451       2.67994696       3.65249051
Hf       8.62197631       2.49637724       0.08601963      -4.31241366      -1.54476006      -3.12824029
Hf       7.02092779       9.61235841       0.33986470       2.94218983      -0.08657325       1.53271157
Hf       4.53436915       0.69196685       3.24239776       2.52178013      -0.11670095      -5.94515415
Hf       7.38151233       3.68865337       7.21430279      -1.05734356      -5.34098344       1.39711354
Hf       1.96673723       8.98005335       0.09038183       1.45730286      -1.14493260       0.65619949
Hf       4.63311852       6.49397744      10.27140995       0.83439835      -0.45846797      -2.09808579
Hf       6.92455441       5.31378393       0.92829612       2.84941367      -0.73282516       0.66374828
Hf       8.22167020       0.51125872       8.72047520      -2.63446237       3.70800908      -3.17218346
Hf       7.27246741       8.03466173       4.20471393       0.59794352      -2.91813335       2.04897452
Hf      10.12692358       0.10221942       1.72330223       1.05612822       2.01433609      -0.84929776
Hf       1.48418789       6.26043923       1.88504649      -3.49713182      -1.33276117      -1.08893980
Hf       9.94112394       9.71187040       6.75307997      -0.66602678       2.31168397      -2.14489449
Hf       1.48077725       2.53478793       0.55599996      -0.98575452       2.71317308       2.55114643
Hf       9.97395982       6.28947662       0.02776170      -3.98074956      -0.77278387       4.19667168
Hf       9.94756889       2.93796930       3.40253044       2.96847811       0.70831822       2.98777832
Hf       9.61632786       5.96636164       6.99208123       2.18573223       1.91967354       0.12611090
Hf       2.81775813      10.27769507       5.42744607      -3.34955223       1.10687318       0.94856598
Hf       5.30049893       5.92800893       6.44476692      -2.85196411      -0.26183577      -6.21188561
Hf       2.30477021       3.23684495       4.53570459      -1.95432495       0.30890758      -0.85741574
Hf       4.14117888       6.81482151       2.64077864       3.59210681      -4.58783392       5.65213599
Hf       1.71669789       6.81181840       6.12968581      -2.91951921      -3.56175010      -1.29609154
Hf       0.07680549       0.02311415       9.25434624      -2.64423473      -0.06015718       1.68998180
Hf       4.25890499       9.94089623       9.42047369       0.17990040       1.08915182      -0.18228180
Hf       1.24449908       5.53641079       9.23339725      -0.87787040       1.09672029      -0.93875902
Hf       6.55839508       3.31428612       3.97300400      -2.82283787       1.56654860      -2.80726288
Hf       5.35773365       0.20533943       6.89843994       2.57220984       1.93336767       3.48049149
Hf       3.56264925       3.78231166       8.67028157       1.10566629      -1.50841771      -0.02208614
Hf       7.37223343       7.24454454       8.87839941       3.99662876       2.20967363       1.50654504
Hf       5.17948059       1.76641812      10.97340044      -0.22409714      -0.31125312       0.26476051
Hf       0.59655392       2.31765845       7.01831856      -1.73335760      -0.18161816      -3.36931074
O        1.27607650       7.10056434       7.96800840      -1.76798831      -0.93840183       0.77320216
O        0.07250649      10.03828494       2.73426110       1.95621050      -2.69185802       0.91547158
O        7.90465396       2.91199045       5.20452920       1.13332404       1.87321323       1.61580445
O        5.69336221       6.91557498       7.90546557      -0.72338152       3.91628619       4.40279080
O        3.51385004       8.08869452       9.94446848      -1.80511090       2.88201740      -0.32566424
O        4.79077048       4.27529528      10.09920231      -0.80496735       0.56506242       1.72724925
O        3.26655955      10.37816785       3.28070159      -2.20447969      -1.34045036       1.51166129
O        8.66628258       4.31107918       0.19944307       2.18779218       4.11665592       0.07147376
O        5.22614940       4.13358142       5.01283631       1.18280280      -0.57775618       1.25906779
O        9.60488169       4.72661586       3.42656206      -2.05983943      -0.28931700      -0.35058939
O        1.34155223       6.82153337      10.81505283      -1.62030487       0.28246309       0.19037890
O        0.65967011       0.87005619       0.31644299      -0.30745590      -1.81405558      -0.26233935
O        6.95875362       0.58586762      10.21860076      -0.78373416      -0.70601481       2.26099293
O        9.62895496       2.11846173       1.64553150       0.33612984       0.23099855      -0.96752198
O        8.43351511       0.11777210       6.15890902       0.18831856      -1.86881755       0.06313499
O        0.29407059       3.16153707       4.86065840       0.45753285      -0.20608702       5.69867521
O        6.13888984       5.06166039       2.63472367      -0.62728823      -1.42909252       2.23608646
O        9.38408322      10.20658211       9.06241754       3.96117212      -2.41218251      -2.07437197
O        1.67478137       3.44414017       9.88326399       1.27552006       2.20396134      -1.57165901
O        3.33391143       7.48814260       5.92582744       5.21421216       3.39355522      -0.23757714
O        0.84959682       3.08724374       2.82036403       2.55093627      -1.57470825      -2.86012612
O        5.43333743       0.47665232       1.31189839      -0.79901349      -1.47464288       0.06636827
O        8.12060072       8.30497407      10.46838430      -0.48610336       0.16548748      -1.60941454
O        9.30906424       6.04546781       9.06686049       0.76944922       0.85278028       0.84540541
O        8.27315262       2.58707741       8.88225278      -0.98451766       2.67605428      -0.63355674
O        3.62375700      10.23862871       7.53107455       1.41176030       0.06929395      -2.44612784
O        3.25544361       7.18598905       1.17522140      -5.45106137       2.76289585      -3.05267390
O        6.41943197       1.95997216       7.25705169      -1.07947114      -1.09955928      -1.19815075
O       10.07627266       1.18534156       7.71596795       2.92539749      -0.22295175       1.02273581
O        7.03000053       5.86667481      10.13151748      -3.42666857       1.17632736      -2.32943301
O        3.18226168       5.92212268       8.88468541      -0.06387650      -4.28485749       0.17039988
O        6.53761027       2.90947462       0.80301465       1.41356405       0.44355885      -0.70784526
O        2.66385435       4.92711913       6.04166686      -0.36180462       1.32476280      -1.85328270
O        1.07383970      10.78237022       7.20001657      -2.14778809      -0.05551171       2.95986373
O        6.63374984       9.37008502       5.47812176      -0.80697754       0.69691714      -2.66009146
O        4.29013897       1.25792702       9.06676708       1.52349451      -0.02868458      -0.18423820
O        6.54332013      10.31459215       7.98207146      -0.79108549       0.32101256       0.38579783
O        3.13519445      10.66954690      10.92067200      -1.02546354      -4.18436948      -1.70186764
O       10.73144295       7.09528222       2.13188324       1.04326170       1.15063633      -0.10497729
O        9.09041127       9.23864394       4.60952453       1.45182688      -3.35102062      -0.60650718
O        0.34857411       4.89715084       0.93064345      -1.14097997       0.38415422      -2.35218070
O        5.68905554       4.53305759       7.71179545      -0.98594417      -2.59676315       0.55549066
O        1.86175829       1.38461258       5.61785873       1.98466769      -1.15521760      -2.28298155
O        0.18871089       9.22511525      10.76055286       0.99773093       1.78916059      -1.60724892
O        9.24376945       8.11171570       7.51574669      -0.76450704      -2.34133538      -1.01739238
O        9.75722699       1.09827318      10.28463230      -0.13929574       0.12229098      -0.51510528
O        4.46551389       0.15510848       5.06473459       1.13688347      -0.21761081       4.39600565
O        5.93372657       6.70303107       4.62742642      -1.18538964       1.05120183      -0.51117730
O        6.86537379       1.03115133       3.38647371      -4.02713778       2.89477678       0.47936627
O       10.77530270       6.44553978       5.46985475      -0.63509545       0.44434658       0.91699972
O        2.04178398       7.56822144       3.65563898      -1.06960065      -0.59204960      -1.34257480
O        5.34496948       6.76162611       0.96354109       1.55155034      -0.64560348       0.43689685
O        3.14374136       1.87604472       0.28734240       3.08604458       1.06974022       1.05891345
O        5.80349820       8.88088368      10.11628803      -1.27055740      -0.73461987      -0.81471845
O        3.96984350       2.46371918       3.23906387      -1.41343413       0.72992436       1.67489883
O        2.29195183       3.02814498       7.29530498       1.57795750      -0.17454967       2.03644837
O        8.17622909       6.81312907       1.20129433       2.33613559      -3.13059025      -0.85676832
O        8.77375169      10.21836006       0.95343237      -0.92074201       0.54812118       0.16810198
O        7.52163638       5.89556836       6.54014131       2.86373054      -1.55784895       1.06909043
O        2.75327840       5.00280889       2.60713080       2.17445978       1.62458466       1.17495219
O       11.05280773       4.47816365       7.91413267      -0.52464846       0.46176688      -1.30683878
O        7.35206186       8.68060900       2.45424358      -2.57745211       2.51960926       0.08739664
O        0.31896770       9.04589529       5.54969023       2.06464875      -0.21818071       0.49711373
O        9.47262911       0.69013691       3.59635929      -0.91613715      -0.78905355      -0.51610826
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.35065501 stress="0.05479002744164871 0.01069326922985893 0.0013246978531868988 0.01069326922985893 0.0433151459140303 -0.012882174812720873 0.0013246978531868988 -0.012882174812720873 0.06383875420609308" free_energy=-2691.35065501 pbc="T T T" config_type=melt 
Hf       0.29359131       7.93123816       4.24779594       0.89706269       1.67235890       1.89063969
Hf       9.39578041       0.20796322       2.78005254      -1.45155626       0.60988408      -2.11511700
Hf       9.74651569       3.37995956       0.44013111       1.84432076      -4.36321765      -1.25410158
Hf       6.59679077      10.01954689       0.83640624       0.93104472       0.70486506      -0.95238275
Hf       2.89033892       9.93981948       3.30077042      -3.62062483      -1.48719572       1.05384912
Hf       7.11072449       4.07000017       6.46631493       0.21557088       2.60094285      -3.63956319
Hf      10.84380219       8.17342758       0.66484938       3.01106104       0.64960548       3.08376594
Hf       4.94299892       5.12946023       9.81757533       0.71525414       0.87845776       2.12694021
Hf       7.53127182       6.88183306       1.23228084      -0.53781804      -0.01488316      -2.93859361
Hf       7.70581113       2.14218390       8.73426303      -1.37419288      -0.06321175       0.42920578
Hf       6.83046293       8.92378876       4.40261596       0.83186002       1.44306001      -0.03578126
Hf       9.82130441      10.62882421      10.47950057      -2.38586499       0.58097994      -0.37227161
Hf       1.59281094       4.89229202       4.76105543       1.97067326      -0.97238194       0.23035780
Hf       8.23773204      11.10061816       6.30767230      -1.90571395       5.21650877       4.58199034
Hf       1.53534686       1.82227496       1.28662485      -1.52261773       4.54199906      -1.05212938
Hf       9.88069207       5.77664431       2.36647331       0.85288062      -1.79915872       0.88828371
Hf       9.73248439       2.75073802       4.98888755      -0.82600590       2.82102407      -0.01284538
Hf      10.39789147       6.03266632       6.57975992      -1.88648125       0.32420999       0.17643332
Hf       1.09146101       0.74291200       4.88311276      -2.94464524      -1.00533973       3.67280190
Hf       5.05877025       5.98318212       4.49058860       0.40925447      -1.73946483      -0.41196119
Hf       4.33255632       2.26347027       3.36288328      -4.57069139       2.42709890       2.62132149
Hf       3.31326790       7.90773170       0.75183190       2.37570970      -2.20569415       4.65107800
Hf       3.12524689       6.40607689       7.30284579      -4.13525928      -0.21872845      -0.78631765
Hf       1.91176642      10.01708149       8.43609503      -0.85907373       2.12374218      -0.29378840
Hf       4.71043872       8.69395475       9.22535128       3.39972651      -0.23319734      -0.66839624
Hf       1.56838835       4.82619794      10.84639866       0.26766590      -1.85158845       1.18176292
Hf       7.41627424       3.75512465       2.54660541      -1.32929487       1.78488957       0.94062613
Hf       4.30785981       0.19079519       6.51574326      -0.33624944       3.98083565       2.04834201
Hf       3.26501651       2.68825629       8.77224275      -0.37289440      -1.82390323      -5.23017393
Hf       7.92078877       7.60687249       8.92954560      -3.05041222       2.42239517       1.02722036
Hf       5.64243894       2.41615911       0.29375692      -0.44101283      -4.22113727      -1.89329129
Hf      10.94192243       2.33128566       8.59707410       3.76239162       2.94497880       0.45524422
O        1.30429627       5.16483616       7.01422293      -0.68091692       2.01140292      -2.55950093
O       10.27894076      10.24188218       1.27983668       4.39098862      -3.02504112       0.83333999
O        8.79289872       5.00063473       5.37396754      -0.27065696      -2.82996624       3.24729136
O        4.91824522       6.90196509       8.05234115      -2.27680496       0.61611282       3.01371366
O        3.26936694       6.02914016      10.95737581       0.46845909       1.99260201       0.48811209
O        5.63056936       2.91458125       9.20412217      -0.25400048       1.42087401       1.01416501
O        1.72937730       8.39382841       2.18623048      -1.52170835       1.56722498      -1.93677697
O        1.03232327       3.76391660       1.50417097      -0.05382557      -0.06596894      -1.04517903
O        6.26667048       4.13160164       4.31823134      -0.62328915       0.59943388      -2.74814143
O        0.55605105       2.87108249       4.75567268       0.19054401      -0.03227624       0.74033029
O        0.20853458       6.19203126       0.82902127       0.00688095       0.98319557      -1.69881561
O        9.97891739       2.03570113       2.17247264       0.34918008      -2.19949966       0.16749611
O        6.05359808       0.19624692      10.37830858      -0.43199822       0.12160779       3.03737140
O        7.46789505       2.82295916       0.27634642       1.27780819      -0.33189747       1.24484245
O        9.82149846       0.56375314       5.14463304      -1.11457048       5.27873241      -0.21203192
O        9.66493535       7.42953146       5.07052642       2.02008869      -0.31726024      -0.54666076
O        9.83271448       4.20510790       3.37564623      -1.87611566      -3.23861395      -0.20040107
O       10.85005465       0.42731829       9.09610070       0.77960838      -0.90719099      -0.09023989
O        0.07718014       1.99666998      11.04420728       0.04103700      -2.07672228      -0.85687252
O        1.93518958       8.19619717       7.97120000       2.06441094      -2.42164742      -1.45208263
O        3.42721862       4.10183506       3.78110651      -0.20566957      -1.12024673       0.62024701
O        8.51771135       0.12405655       0.72772609      -2.89777646       1.82358083      -0.29973199
O        6.72488841       9.06320994       8.25707856       0.42166024      -2.89047394       1.21887262
O        7.99730158       9.06917072      10.66373974       1.78114599      -2.13743133      -0.39256163
O        7.90622665       4.48319385       8.08613849      -1.80367326      -1.14906315       0.81825427
O        3.99296242       9.98385062       8.00194658       0.30806765      -3.07544057      -1.83935720
O        4.09985128       7.14342964       2.42043390       0.28579496      -1.84230162       1.03377790
O        4.38313748       2.16609566       6.88347751       1.80543162      -2.05933171      -1.24765687
O       10.15648479       3.28996238       7.15881660      -0.59766444      -1.21202595      -2.73288140
O        6.63699364       6.74133379      10.24949607       0.84158818      -2.07839417      -1.00700316
O        3.17891091       4.80317299       9.02978191       1.69923320       1.89311336      -2.63597032
O        5.14641667       4.17151594       0.52860891      -0.26980650       3.74388718      -1.35433976
O        3.13000219       6.12168994       5.25251157       1.21638575       0.40580950       0.99773387
O        0.98580274       0.06700622       6.85579778       1.94523994      -0.83804691      -0.51935518
O        2.18796367       8.88004008       4.79693963       1.28037233       1.29247633      -1.51173442
O        3.20159609       0.74162399       8.53182818      -2.63202393       0.49660972       1.44109474
O        7.83734306       2.01658220       6.58564784      -1.37629267       2.51317408      -0.17888325
O        2.87032185       8.93905164      10.13876761       0.62452346       0.90690123       0.43585348
O        9.34642694       7.67379485       1.84319451      -0.37279120       0.82961445      -1.15229230
O        6.01465368      10.51234357       5.79194107       0.25217107       0.41544925      -0.93006658
O        2.57937355       3.05724567      10.60961187      -0.53943007      -1.08643175       0.97726559
O        5.47220263       5.35624037       6.22084094      -0.55596079      -1.42041014       1.61294275
O        0.03141770      10.34325799       3.99802461       1.13122281      -1.13214787      -2.06210973
O        0.01598409       8.97124630      10.10903613      -1.07507519       1.09874374      -0.85807959
O        8.42053535       9.73556280       5.28913896      -0.29083515      -7.28618268      -4.93471840
O        9.24075146       2.77514607       9.68386234      -0.65610724      -1.27860280      -0.67794664
O        3.17503743       0.59970354       4.84860344       2.08233183      -1.42879554      -0.48586925
O        6.66694027       7.39582431       5.49609041      -2.02554715       0.21138115      -2.72188857
O        7.79128460       2.24490449       3.34626851       3.73793841      -3.09609154       3.68181941
O        7.25292474      10.38397613       2.77463502       1.24916695       0.37509546       0.17392267
O        0.38560504       5.89073775       3.39231187       3.78469546       2.03969528       3.51491292
O        5.21393471       8.34635665       0.22059665      -0.52985963       2.08826239      -2.33814334
O        3.45560111       1.98179952       1.69490041       1.82493683      -0.42434389      -1.19995847
O        4.37141019       9.55822221       2.28492819       0.94741237       2.04927573      -0.19511933
O        5.78677958       2.16589862       2.27181458       1.96949702       0.63368497      -0.94883897
O        1.92252415       3.18651492       7.41986581       0.01058438      -4.09932863       3.26464404
O        8.57416244       4.90224091       0.69868993       0.97583798       2.16070756       1.58585372
O        8.34003732       0.22763940       8.28957123       0.16128184       1.15126455       1.28356572
O        9.59432712       6.79462194       8.18987085      -0.55143317       0.86010235      -0.40771809
O        7.96360543       5.91228631       2.89710788      -2.07413181      -1.42096289      -0.50749945
O        0.14282615       4.17784104       9.70949453      -0.02076702       0.33623077       0.96169531
O        6.66679599       7.98457740       2.30134091      -1.15553133       2.95544735       2.94606943
O        0.86498378       7.11238193       5.89955358      -0.64712098      -0.41940900      -1.53215749
O        1.75628818       1.24312265       3.14082412      -0.47820898      -1.65888013      -1.73975212
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.20113763 stress="0.006420731195580308 0.016265932851390164 -0.006777058808022272 0.016265932851390164 0.033750398082203745 -0.003118557508038754 -0.006777058808022272 -0.003118557508038754 0.030766099567341783" free_energy=-2686.20636344 pbc="T T T" config_type=melt 
Hf       0.40202976       8.28940939       4.75019763      -0.95297153       1.35455444      -2.12348235
Hf       9.61397676       0.41905050       2.43229726      -4.02762038      -0.05782897       1.46973875
Hf       9.56018389       3.56338100      10.68397529      -0.46895850      -2.08208757       3.31159679
Hf       5.99868470      10.08201896       0.39932567       4.62464267       0.04068859       3.07182620
Hf       3.01271004      10.57273634       3.30501767      -0.90570138       0.07682660      -4.85772242
Hf       6.53503479       3.31796589       6.53637512      -1.09695156       4.22318882      -4.76460973
Hf       0.40138653       8.64486598       0.71541466      -4.28615810      -3.08548299      -1.25895408
Hf       4.89713984       5.12915511      10.21928219       2.64092062       0.55309839      -0.89488746
Hf       6.94160537       6.71433073       1.08694953       4.04187601       0.14193128       2.43605027
Hf       7.22590290       1.72470143       8.72872777       0.98469339      -1.63042436       0.84880734
Hf       6.29933953       9.55205872       4.35093083       3.43992963      -4.07345615      -1.99655041
Hf       9.87817103       0.26556970       9.80403375      -3.14558361      -3.14044291       1.60918421
Hf       2.20557522       5.19613479       4.17948804      -1.24867179      -4.04499551       0.41001586
Hf       8.32742865      11.01206571       6.13713076      -2.08390191      -2.63607564      -1.01799394
Hf       1.12300889       1.67158311       1.27414715       0.63489829       2.94743304       3.40652830
Hf      10.41187778       6.08914306       2.62192151      -5.71844869      -2.22100077      -2.35504558
Hf       9.90274890       3.53273927       4.77965831       0.77634751      -0.74493860      -2.53476820
Hf      10.07364543       6.11179481       6.63096588       3.08610649       2.95881516       2.62009078
Hf       1.06672674       0.71903112       5.58031530      -3.17714375      -1.17363805      -0.90046275
Hf       5.25669761       6.04419557       4.36805865       6.82208263       0.08913434       4.53123281
Hf       4.67555819       1.92932332       3.60857286      -4.81760282      -2.14323280      -5.55560031
Hf       3.68866714       7.56751412       1.69116477      -0.24391411       1.95663273      -3.48049914
Hf       2.98390458       6.10813148       7.44532484      -1.19693859       2.77833448      -3.30783899
Hf       1.52370021       9.64374912       8.83451911      -0.10246553       1.06569721      -5.76104706
Hf       4.47781266       8.52427371       8.91453186       5.36420804      -1.64636474      -5.29699083
Hf       1.45501411       4.74710922       0.07684303      -2.03355745      -0.45903361       0.83088018
Hf       7.24286800       3.57422648       3.22527327       4.22023507      -1.03320032      -0.70350561
Hf       4.43946206      11.06250148       6.26458351       1.74553400      -2.66325989       0.56742746
Hf       3.46810981       2.40076016       8.46041544       3.56285277      -3.19930770       1.06835713
Hf       7.81121748       7.41435321       8.91424440      -4.56104822       0.00793435      -2.64910194
Hf       5.77932175       2.59410505       0.23323753       2.89129935      -3.49823563       3.68189140
Hf       0.46427924       2.24105955       8.46566123      -3.32531952       2.75954447      -2.38025801
O        1.16417354       5.63615804       6.63989866       0.61025152       1.15628844       0.94701498
O       10.63614276      10.24051686       1.19555470       2.15771117       0.67701127      -1.56247918
O        7.85352386       4.22049686       5.21105046       1.16036143      -2.49994306      -0.18942655
O        4.49515362       6.52950120       8.80216750      -0.26617976      -1.81142026      -0.69740427
O        3.86837516       6.30078883       0.23333472      -3.48739781      -2.82272367      -0.39825698
O        5.32569871       3.13961175       9.43878667      -2.61858303       0.95166986       0.27037043
O        1.92783349       8.32638300       1.71640587       1.22013206       2.24364538       0.72262509
O        0.06788559       3.95299148       1.29587187      -0.75865628      -1.30457856      -3.14662134
O        5.91246803       2.78877628       4.46248823       4.98000885       3.46337533       5.07067035
O        0.81477748       3.78000454       4.01725117       1.08767681       2.24473467       0.07815383
O        0.31612665       6.33819085       0.84266181       2.22046900       0.84793698      -0.97399763
O        9.77293295       1.59149472       0.91744676       0.90317797       1.96383938      -2.33101387
O        5.97480437       0.85766545      10.17162771       0.79358985      -1.05646951       0.10353211
O        7.56073728       3.54566349      11.06875650       3.28676966      -2.51840305      -1.14381222
O       10.16190008       0.32278086       5.61154984       1.32741407       0.50364716      -0.29227693
O       10.14540061       5.56428990       4.95085252      -0.43604783      -1.14824514      -2.86367147
O        9.22892109       4.57780460       3.03288395      -0.24561391      -1.85983222       0.42579193
O        0.23171426       0.27280605       8.44691696      -1.68905533      -0.61021559       0.48214758
O        0.35308816       1.61784989      10.31687628       1.26039482       1.02657360       3.00309638
O        2.90760703       8.33506199       7.39947431      -2.28270252      -3.86374650       0.49513016
O        3.77650838       3.65141917       3.56443443      -1.58568883       2.64457078       1.36337078
O        8.13858425      10.66256924       0.79185439      -1.55258526       0.58023291      -1.03719854
O        6.22044719       8.78436868       9.61053258       2.39175342       0.51302959       1.68903239
O        8.62501596       7.72996359      10.36894339       2.58255423       0.90059223       3.32679378
O        7.34602777       3.57413407       8.20251073      -0.05161916       0.53041625       1.70591545
O        4.92964051       9.58642943       7.40465990       0.09979301       2.62338755      -1.51772589
O        4.25879503       6.38629596       2.89159706      -3.34324844      -2.34843770       0.18891530
O        4.84392745       1.73594111       7.01645007      -0.32985840       2.28868122       2.19298795
O        0.17346966       3.05281571       6.31944535      -2.74147162      -1.71606506       1.16354470
O        6.88543307       5.81609576      10.20465887      -2.82889268       1.71396973       0.64299182
O        2.85670341       4.18927321       8.94332699       0.27556445       1.41521986       0.42674928
O        5.59163162       4.20872991       1.10232093      -3.14098036       3.01610309      -2.56775378
O        3.38274829       6.39576168       5.48249252       0.25752049      -1.52695150      -0.60571651
O        1.16250388      10.22611935       6.55640297       1.53507185      -0.00143462       0.57011094
O        4.14227673       9.63983720       4.45991821       3.05938611      -1.90309207       1.08376532
O        2.81827495       0.09758131       9.18767735       0.18831085       2.57325534      -0.40536470
O        7.73613786       1.77167836       6.75301666       0.50709598      -3.53311343      -0.10220231
O        2.97119472       8.82852956       9.66882882      -6.14323179       0.53141871       8.46219486
O       10.49426352       8.32613098       3.06289134      -0.10720528      -0.56712513       0.35729350
O        6.13471335       0.20687358       5.25844769      -5.51578804       1.55533166       3.84890365
O        2.43258961       3.33578980       1.06067488      -1.02934030       0.18488514      -2.62443940
O        5.66633604       5.05947846       6.20562782      -1.98919212       0.20786664      -0.11682814
O        1.42804481       9.95943491       4.11210051      -1.54562971      -0.98013479       0.99527790
O        0.03565461       8.49341749       9.66958279       2.30971055       2.60552108       1.92597040
O        7.30578236       9.11385930       6.36165033       1.05172084       2.57730720      -2.13101048
O        9.22260954       1.97421028       8.98434269       1.72270747       1.66830071       2.66816647
O        3.37560646       0.72540687       4.72457332      -1.84432310       2.34504815       2.80440022
O        6.48536077       7.53225271       4.04519426      -2.93109891      -2.24126937       2.93135223
O        9.05944986       2.13002219       3.40287711      -0.47471978       0.89999355       1.45759266
O        7.68543606      10.91267257       4.06943824       5.54048745      -0.91961689      -1.33110633
O        0.83785309       6.56735352       3.56684517       7.09380759       0.46200702       3.62880908
O        5.17589590       8.05189374       0.71707510       2.62133522       2.41683743      -1.11319607
O        2.85447261       1.29846778       2.49123874      -1.17263414      -0.45870030      -2.57244713
O        4.76511618      10.89889340       1.69115211      -0.91106609      -2.29423738      -0.01734119
O        6.16156225       1.79187559       2.17648974      -0.25067948       2.59176413      -0.48033709
O        1.97181064       1.95663339       7.39365581       2.15237692      -1.08742013      -2.27205943
O        8.86339066       6.26556163       1.36795605      -2.55320185       1.52183482      -0.88648456
O        8.42678948      10.67053346       8.48228666       1.08838232       2.46906004       0.54141202
O        8.51674079       5.99669259       7.62959810      -0.78832527       0.50844058       1.81943765
O        6.75452748       5.32784966       2.75775112      -1.46600776       1.90457086       0.39499742
O        0.11007535       4.20932916       9.50308202      -0.65138621      -0.81909689       1.59070023
O        6.86638268       8.86648340       2.30571400      -0.77759473       0.45543207      -2.42329306
O       10.02141059       8.01512406       6.00261372       1.99357493      -0.73574107       0.32654880
O        0.48468818       0.94956344       3.12801730      -1.41177416       0.42340580      -1.92661123
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2680.31518306 stress="0.01850815540872983 -0.0023847594019267317 0.005630064914750752 -0.0023847594019267317 0.05490111775946344 -0.0008072765906134487 0.005630064914750752 -0.0008072765906134487 0.06511947457946579" free_energy=-2680.32627306 pbc="T T T" config_type=melt 
Hf       0.45551395       8.38207090       4.78692788      -0.65588761       1.00588405      -3.46675678
Hf       9.65762113       0.40429856       2.38969964      -4.78857561       1.80147571      -0.16023441
Hf       9.48263976       3.62464581      10.57978898      -1.40314281      -2.95795011       6.11832084
Hf       6.01782284      10.07428777       0.24134970       3.82174104       1.43598413       4.63614924
Hf       3.00854921      10.60981203       3.23755538      -0.63186032       0.45757061      -0.79805722
Hf       6.45113101       3.24295146       6.54396569      -0.62593674       5.72698956      -0.05711337
Hf       0.46997200       8.60882449       0.70458029      -5.05487274      -1.95537733       0.02088011
Hf       4.90434465       5.04669307      10.21673582       1.46976086       2.70164827       0.51210877
Hf       6.88907241       6.64721366       1.19351860       5.09831558       0.35923155       2.31702487
Hf       7.16152558       1.69919530       8.72725959       1.55963857       0.66069878       1.25200719
Hf       6.25938981       9.50506447       4.38421879       6.09956215      -3.25214763      -4.18568463
Hf       9.89458375       0.27747438       9.82545602      -1.85081645      -0.86063757       3.30016160
Hf       2.27832396       5.21816463       4.20680711       0.38207777      -4.48940219      -2.11258992
Hf       8.32240934      10.93397798       6.12819320       2.12765795       0.65828722      -1.10252218
Hf       1.10131538       1.66825012       1.33534298      -0.28083786       3.97543766       1.06213681
Hf      10.44718906       6.09323747       2.55421286      -2.95963944      -1.26803885      -1.66381508
Hf       9.91168180       3.62111299       4.80322253       3.27001846      -3.31868438      -4.64151127
Hf      10.05734078       6.10432109       6.68056271      -0.03125683       2.16947451       0.06480956
Hf       1.04777687       0.66249839       5.63106097      -1.18230337      -0.40422937       0.63914803
Hf       5.36278751       6.08766789       4.39001440      -3.91798586      -6.52845583       3.56919130
Hf       4.69595391       1.96433870       3.61213178      -2.97004781       3.18212537      -1.24371833
Hf       3.75366003       7.56009183       1.68365562      -0.56134856      -1.27350127       2.23733059
Hf       2.96618862       6.11233663       7.50185090       1.29356526       2.45936845      -6.60181423
Hf       1.49033683       9.63883865       8.84523241       0.71057980       0.96466131      -3.27105836
Hf       4.47162029       8.50268350       8.87943828      -2.94822691      -0.08115682      -1.16249866
Hf       1.37973888       4.76545829       0.05347164       0.40582582      -0.20689918      -2.62853614
Hf       7.27323260       3.50147019       3.29628837       4.21709970       0.39477136      -3.51013200
Hf       4.52322111      10.97888405       6.13627083      -6.63214596       0.94246999       3.70103677
Hf       3.44153838       2.41793063       8.48916436       3.15314518      -4.26561625      -1.08580419
Hf       7.76861453       7.48213917       8.91399892       2.97827527      -2.40560496       1.96822376
Hf       5.81315719       2.57472810       0.23690919       3.43252049       0.40434821       4.88857727
Hf       0.57675145       2.21760408       8.42488589      -1.42084428       3.05539280      -2.53639552
O        1.26945661       5.66239636       7.02063511      -5.87064440       0.14233389      -0.65561406
O       10.62984454      10.25356915       1.14127955       2.78001757       0.88227901      -1.56214233
O        8.02795443       4.06845246       5.00704691      -0.81578393      -0.26776117       3.19487531
O        4.42461570       6.45683832       8.64209813       3.28216911       0.39193243       4.51815723
O        3.54661506       6.31614946       0.37123585      -0.35762942      -3.49640937      -3.35733729
O        5.35635878       3.24288848       9.43032151      -3.12580786      -0.30057628       1.80355879
O        2.00077905       8.34091047       1.77276166       2.37004165       2.25925278       1.16953392
O        0.04108990       4.05257967       1.06170443      -4.06984695      -1.75079063       0.40086293
O        5.90870707       3.14732727       4.74604579      -2.84607012      -2.28395549      -4.82178935
O        0.76896916       3.95740300       3.96902344      -2.02463228       0.66872482       0.26457695
O        0.37564760       6.31030597       0.52771143       0.32114950       3.80434229       2.32083597
O        9.77803091       1.69380111       0.73540041       0.32584830      -0.80732268       0.91817564
O        5.77169652       0.78752006      10.28096586       1.50885252      -0.23693265      -0.03396963
O        7.51737637       3.61229795       0.08424078      -0.47591661      -2.73995565      -1.19552919
O       10.30840811       0.59589148       5.57740239      -2.82284911      -1.75627579       0.48101090
O        9.90263283       5.62512840       4.80605469       0.75087832       0.57171985       1.89088635
O        9.21705195       4.30518838       2.60562608      -0.02743934       2.55787026       1.74155267
O        0.15854278       0.36847656       8.20773053      -0.67592551      -0.38196376       1.88099498
O        0.32039966       1.92320548      10.39348450       2.63011324      -1.19348921      -1.32056508
O        3.00799617       8.29336773       7.24204027       0.30817635      -4.28877415       3.67819353
O        3.50576330       3.59888533       3.51796699       2.27003937      -1.69426680       1.25355544
O        8.25012200      10.81032297       0.92795723      -3.04978239      -0.53874118      -1.75579155
O        6.39607046       8.75796464       9.55185257      -2.02950635       1.69989035       1.51598209
O        9.05885129       7.58597427      10.22198384      -2.60219785       0.19277283      -2.40863246
O        7.15943839       3.78459545       8.30115412       0.72984848      -3.45994226      -0.60204743
O        4.82441921       9.76004571       7.51491252       2.04107608       0.57302495       0.08642461
O        3.80214590       6.17622278       3.13493654       0.27453205       2.00628137      -3.79673322
O        4.97569786       1.74132575       7.10552234      -0.28198222       1.15763410       1.99528592
O        0.22346136       2.85212928       6.26347033      -2.55344027       0.00051323       1.68214654
O        7.09427700       6.02090937      10.12096669      -4.41253958       0.01426083       2.31467939
O        2.77387350       4.20672747       8.99250340       0.46198703       0.65635199       0.75634664
O        5.51892509       4.41393039       1.12876963      -3.01961524      -0.21661650      -5.57018238
O        3.27472226       6.40304379       5.23243007       1.57566300       0.57333071       6.41105322
O        1.34323789       9.75037328       6.83780203      -1.56082303       2.02498918      -2.15032536
O        4.21053253       9.38950907       4.39274571      -0.14993082       2.09120205       0.34655606
O        3.16973110       0.10520864       9.16932528      -2.13827330       1.82212238      -0.57006849
O        7.63219346       1.67443460       6.83027344       0.79641582      -2.14524676       0.34025417
O        2.72876439       8.72149108       9.96932638       1.48408452      -0.71356206       0.86387390
O       10.42873925       8.31444112       2.83525882       2.15340714      -1.48680607       1.38899597
O        5.95819638       0.36500672       5.25248558       0.53577497       0.86947020      -2.33795896
O        2.15636737       3.34287310       1.10495105       1.83303522      -0.93752133      -1.21110933
O        5.43426768       5.10433821       6.36040841      -0.13799998      -0.40703970      -0.43549713
O        1.15567095      10.25518017       3.98709072       1.78707786      -2.44335582       1.95236768
O       10.86923678       8.63919443       9.92211708       4.48361003       4.23399905      -1.63959164
O        7.41856136       9.24356996       6.20960859      -1.56598392       0.09666887      -0.67654710
O        9.10723663       2.11104688       9.23573214       0.25002927      -0.70259540       0.17754170
O        3.01616177       0.96766204       5.02386561       3.02144932      -2.24406408      -2.87387784
O        6.42225180       7.38159974       4.04305397       1.73058056       6.08346078       2.89525372
O        8.75226422       2.13954856       3.34394141       0.81050410      -0.68515840       1.21198780
O        7.83243237      11.03432792       4.31734064       1.87911638      -2.12729538      -1.62849302
O        1.08893808       6.66244667       3.76524982      -1.80438591       2.05361264       0.23898305
O        5.41260349       8.18847043       0.92020572       0.20123528      -0.12311115      -2.33333468
O        2.93487956       1.34736828       2.28173459      -0.72055201      -2.47907195       0.59073384
O        4.74763126      10.80645937       1.91921804      -0.16505355      -2.17541085      -0.52672112
O        6.28982683       1.86310839       2.22120387      -2.59919261       2.18954438       0.48576012
O        2.25023348       1.93840628       7.03850524      -0.33059604      -0.01206011       2.98355250
O        8.89388144       6.79867847       1.44625415      -2.44727876      -1.43308934       0.66204272
O        8.43874992      10.79202365       8.68831153      -0.22177294       1.51020018      -0.12512452
O        8.51160429       5.76550482       7.84448411       2.69038182       2.53870259      -2.29750025
O        6.41164091       5.42606898       2.81054210       1.77419183      -0.59049460      -0.17833452
O       10.82673969       4.26966561       9.56987609       3.83876166       1.42815399      -3.27787192
O        6.96735152       8.74846793       2.50409410      -0.32364801       2.18151764      -0.41193037
O        9.88200519       8.19278943       5.69444674       2.10704543      -2.25406793       1.90985505
O        0.31493449       1.02155166       3.13387367       0.11595182       2.00944707      -2.63069153
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.91147425 stress="0.05167581591513884 -0.0037573282944262025 0.0001905868404492949 -0.0037573282944262025 0.06057524824668819 -0.014381100161413616 0.0001905868404492949 -0.014381100161413616 0.06436637853853272" free_energy=-2690.91191893 pbc="T T T" config_type=melt 
Hf      10.01241639       8.48168209       4.25476482       2.27543156      -1.22550999       1.09069521
Hf       8.09245837       0.11313188       2.49625150      -1.75248394      -8.69807377       2.56784054
Hf       7.61523092       2.76920040      10.62153599      -0.38683804       2.05319659      -0.52782695
Hf       7.72590739      10.29748711      10.01728475       1.84269539      -2.88332600       2.21404297
Hf       5.23543751       1.16412412       1.09272026      -3.45575978       4.41550680       1.39372556
Hf       7.98475645       4.57647116       7.50588599       0.39786244      -0.05794492       0.11996779
Hf       2.01546524       8.86533656       1.37272990      -7.36243834      -2.66330169       1.57480600
Hf       4.75028604       8.40699333       8.81258679      -1.09800839      -2.26767649      -1.51393437
Hf       6.35694746       5.35043554       2.71764133       3.83277049      -3.05485771       0.19297841
Hf      10.91764657       3.08838035       9.78608110       0.55201987       2.97318458       0.92060162
Hf       4.83490447       8.79628825       1.11667668       2.03422556      -1.68465349       2.01224236
Hf       0.28957721       0.40419748       5.50613427      -0.54655051      -1.67356064       0.68756749
Hf       1.21441860       6.11220200       3.89732601       2.94202523       0.98684467       3.07946114
Hf       9.97339946       8.22464886       7.45992461      -3.81667801      -4.66010681      -0.33782539
Hf       0.52429213       1.39691757       2.07665607       1.28066849       0.82620442       0.50721951
Hf       9.41909515       4.91731197       1.80398742       0.83713585       1.87004388      -2.11606894
Hf      10.33316060       3.63424226       4.31258623      -4.12353612       0.11986961       2.60245823
Hf       7.63555799       7.24908214      10.57764047       2.12897684      -3.31827150      -1.73274687
Hf       3.55328072      11.03088074       3.99474538      -1.54226864       0.22799259       1.38497288
Hf       4.48853129       5.33728372       5.85745535       1.49997042       2.94649506      -2.88054362
Hf       3.21356908       3.27673947       3.11476274      -1.20562276       0.70294212      -0.78015924
Hf       3.13220401       5.50653180       0.95016124      -2.27191191      -4.30400570      -2.03282494
Hf       2.15931871       3.57414617       7.06199115      -0.10270211      -0.01219853      -0.99399260
Hf       0.26930123      10.60114871      10.16276191       1.63417769       2.95992303      -1.78666937
Hf       2.79332076       8.22471651       5.98127975      -1.79322339       1.65161457       1.38404459
Hf       0.50374424       7.13724960      10.20757078      -1.24459730      -4.97937406       3.19120065
Hf       6.05378102       1.70416331       5.00741379      -2.80783367       2.07554851      -0.02106929
Hf       8.20661768       0.67277939       6.58545735       3.64130063      -0.90316399       0.74943585
Hf       4.78857288       5.01714186       8.85791938       1.38994033       0.18344482       4.03307302
Hf       6.36552592       8.36760097       4.56952626      -0.08524189      -0.91235277      -2.55407831
Hf       4.81099870       1.69078490       9.47219859       2.29784268       2.98221186      -8.02875075
Hf       3.11785804       0.19875864       7.21304843      -0.83601960      -1.50331598       1.02439824
O        8.09356745       9.97720551       6.96444305      -1.18701755       0.98656223       0.80489886
O        0.61247181       8.38132849       3.15459750       0.51471575      -2.01500022       0.01601914
O        9.12651328       3.21910923       8.75919334       0.93212744      -1.12262808       0.96691495
O        3.02971734       6.97397985       4.73022465      -0.23500369      -2.94328087      -3.20158516
O        0.31069236       7.38542413       8.26414063       1.30761738       0.26257285       2.34100070
O        4.00273770       4.02580197      10.62476202       1.57163964       1.56791668      -2.43463570
O        3.58820091       0.91449119      10.44977175      -0.50398433      -1.39697222       4.61418212
O        8.65582530       1.22919387       1.34107639       2.77900764       3.98910651      -3.72461420
O        5.78425854       3.63464690       4.90683415      -1.79756711      -0.14138727      -0.92175573
O        8.32350641       4.11065022       3.40294608       0.92216406       1.45155572      -2.80923555
O        1.65993335       6.83956722       0.92376131       0.00978929       1.80363338      -0.11268799
O        0.99783482      10.65242531       2.36658672      -0.82815313       1.80822889      -2.91388750
O        8.10987121       9.57624906       0.91007267       0.20444627       1.87624265      -2.77397776
O        2.10713442       1.45145586       3.84359235       0.64012854       0.02053597      -0.99368940
O        9.59463590      10.56185165       9.55452912      -2.26760529       0.85218360      -1.00422416
O        2.72899175       4.74313721       5.09219672       3.15672305      -4.00274200       0.65325630
O        6.48411719       2.67239072       1.25295491      -0.11511115      -1.88715187      -1.74839711
O        8.37590330       8.08147694       8.91521951       1.48911748       1.76280518       1.88061386
O       10.81507038       3.59968884       1.75746190      -1.07183217      -1.21899892       2.49483137
O        2.72636619       5.29847772       7.80808109       3.33767546      -1.11742887      -0.77706626
O        1.66060701       1.35843391       6.46258162       2.15886853       1.04121630       0.41812842
O        6.71508525       0.96089498      10.18574532      -0.47482554      -0.96074789       0.49502290
O        7.29513426       6.24396764       1.27914103       0.69324359      -0.65466146      -0.83987374
O        9.92633711       6.95232911       0.40094457      -1.46661411      -2.74431377      -1.67670361
O        8.91634392       4.05541217      11.01956042       1.33111090       1.08766823       2.40034538
O        3.24812428       8.86112419       7.70995329      -0.19551085       2.87836148       3.63376296
O        2.99624711       8.82757899      10.81347869       2.17199346       0.48862729      -0.21749952
O        5.97560066       4.91644560       7.10483235      -1.87170354      -0.60270496      -0.34522763
O        8.83060109       6.19609346       7.22647949       0.76029100       0.94308693       0.27103345
O        4.94383642       4.34621630       2.12693434      -4.82238157      -0.26709038       0.16795874
O        1.18759148       5.07626406      10.43413422      -2.08153431       0.13017246      -1.01850454
O        6.05173793      10.71162325       1.45132701      -0.12308534      -1.24438514       0.79146641
O        3.24537165      10.19310341       1.88104749       6.17010465       0.46555399       2.51517966
O        1.39870064      10.71951950       8.61790712       0.74986575       0.39729067      -0.08527718
O        8.90982610       3.69946263       6.00627749       0.44979343      -0.63815280      -1.98008735
O        6.49904985       1.61377148       6.86214588       2.43999247      -0.16312583      -0.52277558
O        4.28731559       9.19515673       5.25797029       3.21286993       2.26084461      -3.55988782
O        5.06343435      11.07979735       8.31080556      -2.46794610      -0.18616700       0.65105386
O        0.01052314       7.42099332       5.66773080      -0.08808443       0.36261385      -1.47939367
O       10.56894961       5.87176433       3.42882286      -4.39815098      -2.13518161      -2.45456731
O       10.70696726       1.42598117       3.92754200      -0.46485786       3.40488115      -1.72187485
O        6.58211558       6.03516137       9.20955780       2.78370658       0.72083665       1.57734481
O        2.17684740      10.12644119       5.53505136      -0.63561186       2.91008647      -0.68791551
O       11.09794794       8.89770549      10.93748292       3.15880821       0.83114255       1.30460095
O        8.24964982       7.52874856       4.48630337      -1.25358094       2.47188713       0.13007284
O        0.09138227       1.44903089      10.93402930       0.23899457      -0.46945585       0.83597063
O        4.39486333       1.72227668       3.03758726       3.77650586      -4.49099000      -1.23771645
O        4.41727205       0.90005536       5.67334847      -2.17487360      -1.13307845      -1.73536142
O        6.51995629      10.67943526       4.37405653       0.86874043       1.96209476      -0.53132738
O        3.91045995       7.05389019       1.90318119       1.41912125       3.42067274      -1.47134692
O        0.51826271       4.50944039       5.31401130      -0.31589447      -0.87560147       0.18899398
O        5.71556444       6.48788803       3.94613311      -1.94778403       1.85041348       5.51820809
O        6.45787720       3.60127386       9.19553027      -0.72565374      -2.22534813       1.82044661
O        4.64719291       6.80280253       9.93340141      -3.47333360       0.78502817      -0.23897571
O        2.35940124       3.23239922       1.29665594       1.60077120      -4.07299492       1.52360799
O        3.83765378       2.56627682       7.75623812      -0.68231863      -0.36273325       0.77621703
O        6.22168199       8.34591635       2.53705039      -1.92619816       2.16938887       0.43331220
O        9.44288052      10.39762611       3.82378576      -0.89974705      -0.10458020      -0.41771896
O        4.73130429       7.26426061       6.70424389       0.40869300      -1.29257010       0.92572299
O        2.04229725       4.75591249       2.70863991      -0.62134868       5.25111200       0.59627602
O        1.15627363       2.86272629       8.46914440      -1.88076651       0.24634089       1.21188599
O        6.32764261       8.66217707      10.07910304      -1.46364563       3.39622542       2.31758025
O       10.47310860       9.61970706       6.37874349       1.62809800       4.43601437      -3.69602327
O       10.22566283       1.45542419       6.58014801      -2.58032792      -1.99675965      -0.36633592
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.91712305 stress="0.07407970160039924 -0.01609356121869083 -5.5928147269592216e-05 -0.01609356121869083 0.03516629542494945 -0.0020942055117023463 -5.5928147269592216e-05 -0.0020942055117023463 0.033130047281239174" free_energy=-2693.91712305 pbc="T T T" config_type=melt 
Hf       9.99388881       8.57171215       4.26690742       1.23940495      -6.30342504      -0.17933446
Hf       8.33884705      10.17075778       1.77514697      -3.39753327       1.14146120      -1.26052504
Hf       8.19374744       2.34807848      10.58164691      -3.11260902      -0.77720020       5.90097944
Hf       8.55746426       9.40776995       9.24846721      -2.60105922       1.83958136       1.76800254
Hf       4.88520773       1.48127231       1.39373708       0.52904020      -1.50658434      -1.13769137
Hf       7.96898385       3.93298851       7.64188632      -1.36673885      -2.61173960       3.60410667
Hf       0.97684075       9.25586750       1.75020688       3.29577273      -0.79718634      -1.11501054
Hf       3.46277771       9.06900044       9.43104293       0.18809197      -1.29749232       3.05429344
Hf       7.20956704       4.37634609       2.81419410      -4.11387731       0.53315859      -4.68336444
Hf      10.75700960       3.22565770       9.51353729       3.55854078       4.63638596       3.87620741
Hf       5.19323320       8.99342931       1.50169303      -0.33884360       2.27088131       3.88705093
Hf       0.06050473       0.43243613       5.07944866      -0.80343943       2.21619529      -0.50460996
Hf       1.08182202       5.89216228       3.69899668       1.71492377       3.39296868      -1.44956424
Hf       8.30157198       7.11966916       7.43150802       1.22837519      -0.12706332      -0.14549738
Hf       1.37147265       1.91099690       2.14448746      -3.05432627       3.06228889      -6.47759182
Hf      10.27329043       5.51369796       0.72263724      -1.50648406       4.46146279       4.00801379
Hf      10.15068062       3.88795427       4.49305411       0.74304888      -3.11449357       1.19971740
Hf       7.60691670       6.89242440      10.74614491      -0.65187419      -2.55084489      -0.07578137
Hf       3.52665497      11.04222927       4.19966551      -3.10305317      -3.58642697      -3.42227782
Hf       5.07566970       5.35379941       6.20478621      -2.86740115       0.06913230      -4.04843123
Hf       4.02892770       4.01676467       3.36050186      -0.17886890       1.53293563      -4.85045201
Hf       3.35324218       6.65301127       0.97750064      -6.25016866      -1.36817920      -4.88334530
Hf       2.12488436       4.30996933       6.87503600      -0.53267126       2.22784074      -0.86317035
Hf       0.00630478       0.24748698      10.29937103       0.04372411       0.39355472       1.05951522
Hf       2.34821332       8.43396585       6.01171656      -3.32329290      -3.72977788      -3.99384363
Hf       0.27359823       7.86484074       9.88373227       3.13837053      -5.59973761      -1.64771755
Hf       5.65048213       1.62815022       5.22139388       4.80234582       2.53201038      -0.69062933
Hf       8.40830689      10.96511011       6.56172152       1.19955227       0.49093537       0.08485482
Hf       4.87892339       4.29251240       9.61393788      -0.12482782       3.37961454      -0.11673399
Hf       6.06609301       7.91436170       4.82650717       0.23569940       0.90323646      -2.49012698
Hf       5.42918038       0.96979888       8.68077994       2.15559666      -1.25708223       4.10342103
Hf       2.75381833       0.98694736       7.24138172      -3.86127155      -3.62340476       1.45337941
O        7.82402497       8.99580485       7.46903112       1.84856559       5.48828730      -2.86307951
O        1.31363436       9.18415186       3.72264976       0.50047648      -0.35866150      -0.96366113
O        9.02400463       2.52595000       8.88110239       1.10423955       0.26266666      -1.94995326
O        3.13527320       6.35567699       5.63309607      -2.50597436       0.53831086       0.19647497
O        9.99219161       8.09519079       8.44832837      -1.63525195       0.27558788      -1.55281499
O        3.19461865       5.08899890      10.87860787       3.75103082      -1.10006702      -1.68304035
O        4.51059434       1.18563158      10.58478963       1.50287773       1.23070266      -0.36038949
O        9.38599002       0.69431373       0.48696853      -2.99652412      -1.29386761      -0.03210160
O        6.30047449       3.01829617       3.78560844      -0.06925574       0.66880277       1.82019418
O        9.07379450       4.59994918       3.16074800      -0.16884120      -1.17980655       0.26105682
O        0.85174110       7.12990606       0.91846897      -1.85878394       1.18831790       0.18473655
O        1.20036009      10.99915115       0.77965914      -0.17683610      -0.69086601       2.59655362
O        7.58046245       8.75871950       0.38614275       2.19487276       1.63583728      -0.43934156
O        1.60784968       0.98425382       3.65065099       1.67550980      -2.96331511       4.76912131
O        9.33996922      11.08219666       8.90427174       0.46706666      -0.13914600      -1.09821290
O        3.86793975       3.85710860       5.28347530       0.06867794      -0.77379170       0.87359811
O        6.63559200       2.44603577       1.17696692       1.31497769       1.55306195      -0.49363885
O        6.88172398       7.51438326       8.71772890       3.20301807      -1.74208109       2.41795332
O        0.66676729       4.12520023       2.84672020      -1.33685431      -1.43584787       0.28920035
O        3.93133329       5.11949146       7.67638665      -5.07120122      -2.02456609       4.44330996
O        1.55070772       2.39314138       6.48022205       1.32727407      -0.33811315       0.50827246
O        6.67513386      10.40431454       9.35613958       0.63835227       3.15681126      -1.74741199
O        8.32502046       6.12085488       1.32321648      -1.75195633      -0.61713088      -1.21918613
O        9.82852188       6.64294531      10.21744992      -0.35682530       0.41640144       3.49841582
O        9.25717518       3.83784450       0.14303153      -3.08263023      -2.56074558      -1.96625450
O        2.37222750       8.22536407       7.78446400       1.06875753       1.94193686       1.92693157
O        2.84692436       8.97096995       0.77545910      -0.85579845      -1.40698320       2.41674808
O        6.01888660       4.34702703       7.46659449       4.12420016      -0.71945494       1.56240818
O        8.99990448       5.26791996       8.67395945      -2.89339621      -0.30332689      -2.84842073
O        5.24433164       4.83473486       1.98467255       1.23107222      -3.36961096       2.71407230
O        0.27842606       4.30093936       0.19706454       4.38573469      -2.60781079      -4.38225674
O        6.31183612       0.01621235       1.87802950       2.19822287      -1.91899471      -0.52000037
O        3.78177428      10.94349513       2.19993089       0.86051969      -0.54374243       0.95917578
O        1.11015620       0.11322051       8.72936933       2.30380179       1.35142495      -1.48051655
O        8.69721088       4.38003919       6.03536952       1.95739563       0.72159127      -4.06841949
O        6.65738447       1.93941938       6.85627195       0.81737709      -1.70426970       0.85654847
O        4.45169529       9.06457937       4.38172574      -0.66659944       1.06941514       0.82874574
O        4.04847316      10.73654557       8.52417963      -1.46467564       0.92760492      -2.22557117
O        0.36501594       7.68722024       5.89024370       2.25969232       0.60918799      -2.00646788
O       10.42676779       6.68532367       3.51619581       0.49897553       0.72353118      -0.68611378
O       10.23956929       1.42827551       3.57617572       1.25160132       1.47309392       1.27897389
O        6.16248549       5.62453049      10.16526029      -1.25575167      -1.10723105       0.66079033
O        1.95084889      10.56365427       5.96090847       1.28437625       1.45997126      -0.91584382
O       10.74203407       9.39336611      10.56935480      -1.64016239       1.72105245       2.47820311
O        8.39642576       7.81626579       5.31386268      -1.44600083      -0.85716617       0.25220505
O        0.58047453       1.94302706      11.09577811      -1.20740167       1.32701656      -2.72433032
O        4.11802808       1.74085235       3.71411173       1.82127494       1.05435420       1.09093109
O        4.62160937       0.25859626       5.91347880      -2.56307083      -0.72387744       0.78542800
O        7.44069816      10.92663555       4.97017215      -0.90119718       1.09727854       0.81758120
O        4.94382631       7.02176229       1.69352598       3.66936276       4.14822946       0.04715961
O        0.81173095       4.75656360       5.11819745      -0.83657127      -2.72225206       5.40861577
O        5.33176313       6.26602258       4.21842178       2.02356841      -2.02476767      -0.01864892
O        6.56854324       3.03120184       9.52514052      -0.60298010      -1.63968843       0.12706064
O        2.47547880       7.52325728       9.95674481      -1.61490050      -0.40931617       0.83907233
O        3.00445303       2.81722986       1.65772431       1.53281757      -0.39841157       1.96730516
O        4.03918027       2.21621254       7.82465176       0.80541066       1.37562183       0.85534264
O        6.85176968       8.54659656       2.83501746       1.24720471       1.57367384       0.62021227
O       10.31724526       9.89381923       2.63972744      -4.39902444      -0.97451069      -0.54265833
O        5.52695118       7.06619118       6.56575350       3.06209899       4.99048952       0.77670655
O        2.73160121       5.86237948       2.62474412       0.53948240      -1.70907396       1.77653696
O        0.57343300       4.47343501       8.34743273       2.10252040      -1.50991455      -1.51785477
O        4.89646129       9.16408692      10.84169845       0.81237947      -0.75751008      -4.48708652
O       10.24729814       9.74273151       5.63113950      -1.00893676       7.09451301       3.07783394
O        9.91059361       1.65242664       6.26599904       0.02846869      -3.28186116      -1.15404371
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.10009186 stress="0.045708602540607 0.008135225436938294 0.004132675114616177 0.008135225436938294 0.0602719454686478 0.012977069931040652 0.004132675114616177 0.012977069931040652 0.016597391757421906" free_energy=-2693.10009186 pbc="T T T" config_type=melt 
Hf       0.15760787       7.90136106       3.90407453       0.51351653       4.50700819       0.62071349
Hf       9.33390036       0.52194481       3.23092360       3.81938890      -4.22938473      -0.90733972
Hf       9.32583884       2.36870601       0.87439907       0.49206946       1.50212892      -6.22295210
Hf       6.87329181      10.39709118       1.05304288       1.13081971      -0.54340025       1.22713152
Hf       2.98771863      10.10729449       3.01184599       1.21437138      -5.37455115       3.88121601
Hf       6.13129705       5.09966955       6.13586663       4.52141509       1.64137404      -0.47671699
Hf       0.81633163       8.04313756       0.30390041       0.54037087       6.65894209      -5.85348809
Hf       5.58475348       5.57968851       9.74845204      -0.62808654      -0.78424096      -2.69143178
Hf       6.75166411       6.36107874       1.80485302       0.92452345       0.93793511       1.86661245
Hf       7.11436316       2.66864175       8.56850123      -0.03039240       0.19579398      -1.41562876
Hf       7.03213371       9.23290475       4.25132997      -1.08818910      -1.54814265       0.72352492
Hf      10.12263068      10.58550684      10.42166395       1.31476879       1.90413900      -1.68906717
Hf       1.70689728       4.34161751       4.83812517      -4.66163687       1.41093978       3.14989545
Hf       8.04180090       0.37044401       6.57474360      -2.16157276      -1.95768479       1.97780964
Hf       1.44969600       1.80760721       1.00187558      -1.19199460      -0.59315438      -0.16689244
Hf      11.02583221       5.44886290       2.37680807      -3.02668061      -2.55097461      -1.04061563
Hf       9.58281597       2.87706715       5.63788591      -0.79170920       2.21878433      -2.11113870
Hf       9.68430464       6.50785246       6.08421383       2.40454728      -2.43040630      -6.80916076
Hf       0.87668341       0.33946428       5.06307370       0.71260427      -2.02453376      -1.18808130
Hf       4.41369058       5.85046536       3.88774734      -0.84676314       0.59616515       5.58335496
Hf       3.78458989       2.06527255       3.49531347       2.88048447      -1.80204905       0.20027079
Hf       3.65677427       7.63004895       0.89793451      -0.37643711      -1.99481518      -2.18869728
Hf       2.94484344       6.29151693       7.26491106      -0.69160244       1.72449288       1.05401142
Hf       2.15635348      10.46387370       8.51594916      -2.85434674      -3.78652624       1.25794991
Hf       5.35798412       9.11367825       9.12175766       0.96768907      -0.32768240      -0.54675467
Hf       1.99566632       4.83544684      10.37034236      -0.69979838      -0.22783520      -0.87923708
Hf       7.24728407       3.28970546       2.72309184      -6.03600428       2.40685251       0.46667683
Hf       4.27639969       0.14402653       6.22693057       0.16394947       0.82967238      -1.99426970
Hf       3.41230439       2.68774013       8.41277673      -2.44377619      -0.39613152      -1.40106881
Hf       8.51852908       7.72248421       9.60130811      -1.36069958       2.48750630      -2.34419318
Hf       5.21590061       2.19499809       0.31405012       3.06965201       1.52944780      -1.47915608
Hf      10.87496320       2.20817224       8.48501642       2.28154562       2.38875852       5.29274404
O        1.52884393       4.89011886       6.71323087       0.41440366       0.54618130      -2.23635919
O        0.86523114      10.62906302      10.93540873       0.36466701      -0.21073560       2.23457869
O        8.49026277       4.41276556       6.05572415       1.26647474       0.93536367      -1.26241896
O        5.36539664       7.19898892       8.65347842      -1.17807692       0.14476294      -0.52256740
O        3.87854408       5.73708001       0.06327947      -0.68600214       0.01857082      -1.61295441
O        5.14077800       3.14269360       9.61065143       2.31644872       0.08181597      -1.00444756
O        2.34643214       8.51050932       2.04585861      -0.97043839      -0.35156561      -1.52364951
O        1.07563698       4.13958408       1.61989309       0.67842796      -1.87479204      -2.09318539
O        4.99526230       4.32532341       4.79426931       0.76093563      -2.01614995       0.36475893
O        0.75262586       2.41745401       4.53508236       0.22776969      -0.37274240       2.26447418
O        0.82390376       6.31819122      10.80977470      -0.43121196      -2.24880916      -0.09350001
O       10.84389638       1.69588608       2.00643704       0.97094810       1.05484985       0.32250616
O        5.45443959       0.28908027       0.15957943       0.73711540      -2.14053115      -0.95797846
O        7.05182044       1.82054254       1.12100545       3.35940398      -0.05851521       1.28588015
O        9.99924791       0.63194285       5.48143432      -0.85032957       1.49708221      -3.14492462
O        9.24309567       7.10654089       4.03748306       1.40646016       0.25860962       0.75666587
O       10.88452200       4.86109836       4.63947583      -1.28207762      -1.11780139      -0.47797073
O       11.10082575      10.80025523       8.50913845      -0.99390719       1.55201778       2.38984667
O       10.73833542       1.74645125      10.49798260       1.36404723       0.54807160       1.63869589
O        2.59137408       8.09104018       7.89859487      -0.18381276      -0.79193656      -0.92835167
O        3.00541437       3.79017269       3.50906698       1.40814305       0.42071004      -1.47374899
O        9.19453083       0.46859335       0.93373219      -2.00534895      -2.22359589       1.51490149
O        7.45997648       9.21490067       8.93534822      -1.36458566      -3.66732053      -0.33173579
O        8.20398723       9.44701658       0.08434252      -0.34024132      -0.30714329      -0.22374155
O        7.45498938       4.94677677       8.29005573      -3.87903812      -1.30382103       2.26357797
O        4.29772743      10.01982912       7.59767891       0.60921331      -2.66266668       4.27589381
O        4.91122024       6.64576259       2.29245322      -0.31010132       2.04538513      -3.78074339
O        3.64085616       1.90177788       6.35356881       1.44248027       2.89147109       2.58057106
O        9.45514441       1.75521631       7.30815635      -1.50643423       1.79824218      -0.40198288
O        6.44667218       6.94486594      10.75777468       4.18828332      -2.02250456       2.03648370
O        2.84948939       4.82987149       8.64806024       0.88563486      -0.72083605       2.39264281
O        6.06736192       3.96541065       1.23321353      -0.40563839       2.24892551      -0.91513405
O        3.29912953       6.42450349       5.42898656      -1.71989809      -1.58111988      -3.59849450
O        1.63896659      10.80624633       6.75052494       0.86262689       0.96111308      -1.79603054
O        1.72515305       9.27271908       4.49055050       0.26229977       1.26687424      -2.06953999
O        3.32596765       0.69998505       9.23537059       0.44368801       1.67055796      -0.71716872
O        7.17086023       2.38469643       6.46329205       0.99556822      -1.34975814       0.90137895
O        2.36873256       8.37795595      10.23244401       1.74718886      -0.09886367       2.94820493
O       11.00821489       7.39697270       1.70817596      -3.99142750      -2.08882634       5.50433337
O        6.10056135       0.00311962       5.65064241       3.07617355      -1.80881083      -1.05476802
O        2.72783414       3.03317507      10.46877317      -1.46041402      -2.01914933       1.49505334
O        4.81001203       4.65793276       7.26829803      -1.90472252      -0.21037145       2.83747509
O       10.71638022      10.28390499       3.25727611      -0.04683508       0.13073739       1.38653544
O       10.24643843       8.66499923      10.02530396       0.21415025      -2.82945505       0.52981771
O        8.73294191       9.67775139       5.78171972      -4.83387954       0.83191943      -1.59849663
O        8.47264167       2.55476035       9.79739420       0.67767636       0.26290884       1.97661884
O        3.00369650       0.34879459       4.73330495       2.25575174       0.19403220      -1.73749502
O        5.44583491       7.14952260       5.36853459       2.95156123      -2.22674222      -1.08272131
O        8.49380425       2.27920810       3.65850158       3.58245057      -0.82815790       3.09387370
O        7.90466540      10.30751219       2.95538024      -0.61198240       2.26073154      -0.03314092
O        1.27663020       6.25371937       3.38129200       2.50674923       0.30363914       2.06781979
O        4.86977457       8.64846521       0.08885046       2.97554619       3.88501800      -2.34078212
O        3.81459895       1.75261630       1.37824849      -5.50835649       0.00811370       4.69573526
O        4.99313146       9.58657993       3.13858109       0.26303032       1.15910850       0.51889659
O        5.83406163       1.85699655       3.39859121      -2.69310023       2.00676390      -0.14276402
O        1.55494674       2.23193328       7.83373349       0.82127388      -0.07383104       0.29576935
O        9.23947400       4.22214320       1.83232570      -1.30979344      -0.43776599       0.05099591
O        7.00029015       0.37877333       8.67394957       0.70771705       2.96700210      -3.00513204
O        9.00924646       6.98116234       7.60050207      -2.74778495       2.92772322       7.17248294
O        6.84721232       5.39373170       3.62577932       0.22880366      -0.70759055      -3.02427941
O       11.09552009       4.13035917       8.98006213       0.51528767      -1.56027135       0.66025802
O        7.11751099       8.20411485       2.28231773      -0.62296912      -1.29964676       0.50163117
O       10.98997111       7.91752087       5.77658177       0.32874052      -1.64568150       0.64696631
O        1.98803154       0.51097015       2.83020518      -2.04075961       5.61077835      -4.31513745
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.74912031 stress="0.030127217282635312 0.014379587544159977 -0.01017467231038502 0.014379587544159977 0.04472497786431313 0.012493103169864954 -0.01017467231038502 0.012493103169864954 0.007689128083674507" free_energy=-2698.74912031 pbc="T T T" config_type=melt 
Hf       0.14221014       7.92604668       3.85889867       0.33934195       3.75316820       3.36147661
Hf       9.31249987       0.50413844       3.13318579       4.02138969      -2.55953180       0.04306660
Hf       9.48548769       2.44310231       0.79658502      -3.73660656      -2.07132224      -1.01866088
Hf       6.89657190      10.38001612       1.03349732       1.51247371      -2.71913261      -0.03267102
Hf       2.93098931      10.02404638       3.08951353      -2.73187626      -0.10387311      -2.36770063
Hf       6.14734379       5.04856267       6.08020228       2.42855732      -2.36075665       4.95511429
Hf       0.72867600       8.03095775       0.36848400      -1.00384460       1.86110461      -3.71891244
Hf       5.65512980       5.55555271       9.74673872      -1.76141522       0.70390930      -0.75685334
Hf       6.81507609       6.39882476       1.80036341      -1.54376231       2.69844020      -4.23016162
Hf       7.15769064       2.63150042       8.64025563       1.09588859       1.34821759      -1.41301561
Hf       7.05232005       9.22359532       4.27142235       2.65060404       1.67224290      -0.84267248
Hf      10.08909792      10.57942665      10.33392445       1.11957534      -0.88556126       2.69198796
Hf       1.67713825       4.38709471       4.87429838      -1.07157746      -0.62724309      -1.10307526
Hf       8.04387021       0.43060552       6.58267772      -2.41830904      -1.46159422       1.14103257
Hf       1.40593822       1.87752778       0.96913200       0.65378464       0.73494865       2.76357269
Hf      10.93429266       5.50724023       2.39787890       0.46874061      -5.45127315       1.20636277
Hf       9.54157257       2.75918975       5.55474909       0.27617763       5.78148704      -1.70326760
Hf       9.79318572       6.46013778       6.11708492      -1.50712584      -1.11108634      -1.04586708
Hf       0.84645321       0.30826251       5.03140453      -0.23337421       0.09094523      -1.94524454
Hf       4.51610905       5.79319921       3.98278805      -0.72925884       0.96298131      -1.78229196
Hf       3.87350155       2.12591024       3.49998768       1.11806753      -2.13319026      -0.57332000
Hf       3.60476036       7.70524043       0.85540698       3.22427455       2.22733839      -1.51608781
Hf       2.87900683       6.33800291       7.32939967       2.55271046      -0.34440822      -1.05770225
Hf       2.06518547      10.49267316       8.61237253      -0.01210566      -1.11970318      -2.60603854
Hf       5.29763745       9.06401689       9.13173187       1.12742830      -0.13595130       0.79612985
Hf       1.97177254       4.90975451      10.35005027      -0.51957870      -2.48466348       3.86086620
Hf       7.23431853       3.29894448       2.66498142      -1.10439249       2.66962074       0.20476796
Hf       4.32129531       0.14878182       6.08480063       3.32860999       1.30177102       4.99818819
Hf       3.28907290       2.61123132       8.41149038       0.47578920       3.32011958      -2.00174595
Hf       8.50321388       7.80944108       9.55138983      -3.68756392       1.45435014       2.38717766
Hf       5.29596390       2.12346306       0.33975129       0.09443118       2.60476668       0.82929719
Hf      10.90225761       2.17611475       8.50473525       1.13562846       0.32376019       2.93644254
O        1.66393701       4.78003718       6.62065611       0.00093016       0.89192802       3.58526512
O        0.61940460      10.45677174       0.22972937       0.25810871       0.28618712      -0.97145760
O        8.38911377       4.42007866       6.21744997       0.96881550       1.54028371      -0.97956560
O        5.18631263       7.28751659       8.59112520       0.31913988      -2.23221359       0.61779202
O        3.60748900       5.98594686      11.08462318      -0.23971359      -2.46181999      -0.20239047
O        5.38157944       3.22511788       9.51203491      -1.15938530      -2.82859433       1.66400946
O        1.96314721       8.51222363       1.66240541       2.58889220       1.67206417       5.32950894
O        1.09027785       3.99241072       1.50054330      -1.83588917       0.54440585      -0.05909432
O        5.17019959       4.13812879       4.74158340       3.94982311       0.41875347       0.54212277
O        0.76458508       2.49416287       4.75147686       0.70248526      -1.14573243       1.81862713
O        0.75132419       6.29013317      10.76706968      -2.05582692      -0.02991746       1.38681025
O       10.98323437       1.62772691       2.26933974      -2.60208602       1.24449472      -2.25341972
O        5.60396383       0.25132114       0.11615087      -1.44862843       2.96379088      -1.40846282
O        7.26334169       1.91788126       1.13946415       1.32961323       0.60952293      -0.68678399
O       10.04252796       0.89106559       5.30282604       0.67699695      -3.31177296      -0.36274807
O        9.30287420       6.81708208       4.07384477       3.15254761       0.69257651       2.65246845
O       10.92836942       4.79963095       4.81725772      -4.06367774       0.89315148      -0.86666266
O       10.98210397      10.74308782       8.61901875       0.45006947       1.26589815       1.14872708
O       10.67629620       1.87734773      10.58111820       4.22481148      -2.91498321      -1.17173717
O        2.84394124       8.10033451       7.95053381      -2.71064208      -0.05559351      -0.32679514
O        3.33087389       3.82860415       3.93054178      -2.79078539       1.13885194      -2.85159002
O        9.17379444       0.22081080       1.15539793      -0.53456245       0.72705560      -3.19203513
O        7.32484920       9.22362064       8.75270851      -0.89796739      -1.34046841      -0.98207835
O        7.73053918       9.10149478      11.03021197       2.05961430       2.36530799       1.39089913
O        6.97277803       4.90236620       8.60470976       1.01685092      -0.30934066      -0.65986204
O        4.11349615       9.98173555       7.70981190       1.22512326       2.73717207      -0.15239517
O        4.85486090       6.68081773       1.99462522       1.84649934      -1.24637835       3.70645983
O        3.94383654       2.15008625       6.31192598       0.20556590      -3.03523773       1.58024401
O        9.41977893       1.79560067       7.25530027       0.79138498       1.08636137       2.57487453
O        6.63445038       6.97972071      10.78050795       1.74157498      -2.64771664      -0.40659970
O        3.02148454       5.07299193       8.89318767       0.33343478      -0.93176989      -2.01210998
O        6.12898338       4.25855833       0.93963321       0.26620350      -0.56271754       0.40929420
O        3.33622210       6.38405182       5.33342613      -2.22895008      -0.60443701      -0.63348673
O        1.67133753      10.70787418       6.73880475       0.49028669       0.26825510      -1.17924771
O        1.69384532       9.33383294       4.35045921      -0.50404097      -0.85132079       0.30750421
O        3.18938341       0.98093782       9.23343846       2.12109119      -3.96210297       2.13657383
O        7.21956813       2.28156109       6.38647601       0.43111094      -1.17400613       0.77328229
O        2.68455597       8.15629821      10.40552913      -3.84113812       1.93798848      -1.12066768
O       10.63804379       7.33433147       2.04244353      -0.09083354       1.22174749      -2.54133044
O        6.37524699      11.02150433       5.40785241      -2.17288095      -1.88270329       0.33114488
O        2.52101332       2.96908510      10.73699153      -0.33840737       0.38606973      -2.67213507
O        4.59039005       4.76986981       7.28724169       1.45433228       0.77380141      -0.79814264
O       10.69672280      10.26666876       3.51105431       0.56166450      -1.21871776       1.13980603
O       10.35436594       8.50013991      10.28899362      -2.80087843       1.41659569      -1.14690033
O        8.74027879       9.73059491       5.58910436      -4.14901085      -0.27554347      -2.02618234
O        8.53579418       2.73485446       9.97131338      -0.38511879      -0.12883074       0.28567303
O        3.30777896       0.14991689       4.58383403       0.12830256       1.23811978      -0.71431571
O        5.63621980       6.73861670       5.35701867       2.15325382       0.85527336      -1.21540266
O        8.61835230       2.09242146       3.96032802      -2.29718421       3.12511026      -0.85186856
O        7.59732802      10.73873673       2.86833518      -2.18912901      -2.62765870       3.02414968
O        1.37218897       6.27718062       3.39786812      -1.25010988      -0.37748001       0.14568202
O        4.93838891       9.11095694       0.10222675       0.23581312      -1.08173188      -0.30215278
O        3.49099059       2.01740070       1.52649883       2.98686918       0.13277676       0.01144740
O        4.68804189       9.40643284       3.06597153       2.15404980      -0.34636764       0.66706460
O        5.98400828       1.99917370       3.12214915      -5.63007566      -1.11562316       1.09918348
O        1.62622708       1.71224926       7.90497607      -2.73156374       1.92787931      -0.44202619
O        9.08879437       3.87774191       2.03855428       1.62845281       2.58769020      -0.22554633
O        7.12573990       0.66738542       8.53030924       0.74724387       0.42538146      -1.71873289
O        9.10553565       7.33673355       7.92615264       1.18615453      -2.33815795      -4.09399506
O        6.96160422       5.39455965       3.27165096       0.09247538      -3.70027146       2.93426542
O        0.00115917       3.87046035       9.20103454       1.51565288       1.24964448      -0.81141807
O        7.57165551       8.03103784       2.55601071      -1.89250673       1.94200134       1.85174995
O        0.01093667       7.76200008       6.09390780       0.61976061      -0.96548448      -2.81300102
O        2.03413265       0.86609152       2.90780685       0.66331111      -0.80132759      -0.72248366
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.92818247 stress="0.04708393889328684 -0.009446665563277704 0.01383079035876542 -0.009446665563277704 0.04271961627165943 -0.023110839822086116 0.01383079035876542 -0.023110839822086116 0.00849065394126615" free_energy=-2698.92818247 pbc="T T T" config_type=melt 
Hf       9.97371057       8.21737130       4.02186596      -0.69276548      -0.12430178      -4.27099671
Hf       8.32661704      10.30428061       2.03516519      -0.46763618       2.97004614      -0.78523173
Hf       7.92619174       2.37896846      10.60183370       1.55701561      -1.43651635       0.01216334
Hf       7.86851862      10.23887585      10.04863159      -1.72197403      -4.61111421      -0.71954488
Hf       5.13575813       1.54430708       1.37438090       5.63531374       0.45759163      -0.64292684
Hf       8.14044485       4.21850797       7.10839904       2.98072666      -2.41765671       2.64889802
Hf       1.73130510       8.89962918       1.38948228       0.57312077       0.90018416       4.97517011
Hf       3.99459565       8.55581114       9.14936796       2.16293423       0.07913623       1.86974609
Hf       6.55999754       4.81185230       2.98047484       3.24483053       0.09373355      -4.53262002
Hf       0.08103963       3.73383490      10.09015634      -4.76884368      -4.14207894       0.64104160
Hf       4.85189544       9.25356672       1.17962381       3.07187984      -2.08045840      -1.60947014
Hf       0.38275433       0.65683984       5.37360144      -3.68046798       0.15203722      -1.14805062
Hf       1.36868159       6.16173963       3.96850772      -3.50318163       2.32136279      -1.55235483
Hf       9.18189406       8.03529863       7.52276800       3.85705043       4.74163070      -1.30048074
Hf       0.42520911       1.93187824       1.82974679       0.40150032      -0.70441115       1.16909923
Hf       9.81688211       5.52572071       1.51172777      -1.91442171      -4.93793275       5.11689456
Hf       9.78961803       3.52163432       4.33617400      -0.87076508       2.05232438       2.00413446
Hf       7.75692234       6.99354697      10.55205471      -3.38189035       1.52022072       2.48085768
Hf       3.26253945       0.01442161       4.14869203       1.73933015      -4.64867574      -1.09244183
Hf       4.79301184       5.43244384       5.93228483      -0.08295872       1.41179428       4.39313563
Hf       3.51269232       3.33379714       3.24706553       1.91696653      -0.44872062      -3.10905397
Hf       3.07059931       5.47635036       0.59930367       1.47194110       2.27261811       1.27191483
Hf       2.00106895       3.56717873       6.55622736      -1.52844287      -0.48002865       2.12074129
Hf       0.58416296       0.02433540      10.20874717      -4.65728318      -1.92337731       4.31090442
Hf       3.01169393       8.38125140       6.07089606      -3.17379919       1.35425238      -0.14080813
Hf       0.63244679       6.79285165      10.10545933       0.08105792       3.57232871      -2.52553138
Hf       5.85052467       1.94689810       5.16083039       4.78362471      -5.01379656       4.45117584
Hf       8.74871463       0.56563617       6.77882323      -4.70225423       4.14308346       0.04736145
Hf       4.98273639       4.64195644       9.05928836       1.84642327       0.18319819       0.23635909
Hf       6.04393587       8.25890817       4.80392363       1.65997536       0.53716278      -3.02778283
Hf       4.78040117       1.41922776       9.02231464       2.18353925      -2.35683438      -2.42643752
Hf       2.77436533      10.92335743       7.48565410      -1.62866150       3.16599596      -2.12691082
O        8.18001615       9.88919678       7.25137270      -0.70199082       0.06665359       1.80859966
O        1.21147559       8.47007276       3.65479860       1.15640844      -2.95789417       0.35851090
O        8.59614696       2.70751151       8.69078848      -0.36170437       1.27058732       1.06067008
O        2.46618102       6.71199251       5.53542457      -0.98757042      -4.60835628      -2.15204597
O        0.18361604       7.55567109       8.43441581      -1.91684348      -0.55324722       1.37530394
O        4.10908107       4.31560344      10.69801637      -0.83040531      -0.57586331      -2.21994721
O        4.33788387       1.20652002      10.81422388      -2.29446950       0.57101118       2.03697021
O        8.65459949       1.10154708       1.23940545       0.72156109      -3.86282422       0.14359861
O        6.11929752       2.94977357       3.57488537      -1.19735729       2.91599000      -0.27293939
O        8.54939485       4.51092823       2.91690558       0.47088931      -1.26841873      -0.80319158
O        1.23345311       6.93420074       1.67970150       0.25513752      -1.59836504      -1.32914634
O        1.11484996      10.97037101       1.11566713      -0.69073063       2.85375533       0.19892871
O        8.24148511       8.95644459       0.62623698       0.04714821       1.84121141       1.05415584
O        1.54482269       0.79248429       3.90537576       1.60753510       0.70400217      -4.09807118
O        9.28273728       0.22021023       9.84478110       4.50640041       1.21901258      -0.82286594
O        3.60744968       4.01351453       5.31438739       0.06216672      -2.23544376      -1.20369090
O        6.81645596       2.77935588       1.05670410      -3.23532803      -0.81217548      -0.83940855
O        8.36098630       8.37229707       9.35490322       1.48700117      -1.21933921      -1.83931283
O       11.01856787       3.95458739       1.99763721      -0.10661339      -1.10888078       0.10723638
O        3.59030498       5.06903981       7.67085895      -0.13025071      -0.75480168      -0.99043631
O        1.68487621       1.65341875       6.17824321       1.76776909       2.62380122       1.75837286
O        6.54343831       0.37053775      10.14830775      -1.11041912       3.55467528      -0.92855089
O        7.21899955       6.27382741       1.76614399       1.75558835       0.13505875      -2.91643836
O        9.96245923       6.76943105       0.03063807      -0.93201288      -0.33088077      -1.45589411
O        9.25172067       3.81789751       0.18898091       0.91502270       2.07424380      -1.73110921
O        2.38508241       8.92265191       7.95454735       2.33714562      -0.01493295       0.64713915
O        3.90471099       9.76229240      10.48995274      -1.60346221       0.69791313       2.04977025
O        6.25151722       4.57763888       7.07767389      -3.41350789       1.79376073      -0.80846240
O        8.77521053       6.32716821       7.63331097      -2.36501224      -5.51814047       0.04884759
O        4.81036747       4.49110109       1.67642549      -2.53123194      -0.66476076       5.17229786
O        1.52753770       4.51627422      10.95933827      -0.88063277       1.75940029      -0.15114130
O        6.27471634      10.92466199       1.70520163      -1.02791810      -0.00689355      -0.53570513
O        3.52029955      10.03579133       2.30033392      -1.45093386      -0.08992439      -0.23384106
O        1.56318065       0.40761911       8.78286152       0.75085103       0.88941227      -0.79089427
O        8.28235575       4.61522629       5.32158454       0.51059316      -0.75556917      -0.67732259
O        6.69976261       1.83103736       7.12126518      -0.95534434      -0.18322141      -2.47762309
O        4.10678773       9.22110171       4.76470588       1.85668083      -0.61274137      -1.17793760
O        4.51914092      10.57671756       8.05224951       1.21428941      -1.29574228       1.52723627
O       10.50474023       8.12649397       5.64827376       1.01394072      -0.40893282       6.20269229
O       10.25653405       6.21849306       3.47991363       2.07570351       1.20885079       0.00668034
O       10.36616754       1.81270672       3.81890473       1.75911003      -2.27712849      -1.97968266
O        6.25980444       5.89067166       9.96981977       0.78910350      -0.22763053      -1.36681980
O        1.85273887      10.13156147       5.91567984       0.70094809       1.53850760      -2.00682197
O        1.31428181       9.28272762      10.72928300      -2.04226823      -3.29424944      -2.98958455
O        7.86948774       8.74093957       5.13101127       0.13606994      -1.45180074      -1.00778268
O       11.07846580       1.84221495      10.76830882       1.80160280       1.39261130       1.46410192
O        4.57154114       1.24388795       3.29291417      -2.55680194       1.88388610      -0.63943368
O        4.65186124       0.34840273       5.47363760      -0.89599782       1.84014296       1.58068161
O        7.79639478       1.28226076       4.88104113      -1.10042274      -1.40630660       0.45689860
O        3.85560621       7.49148693       0.85290638      -0.25080255       0.89724042       1.77946200
O        0.53636131       4.05296276       5.18505317       1.72704718       1.55136561       0.86343111
O        6.08545330       5.91282502       4.49154139      -2.00524775       2.83027893       1.69277637
O        5.89000411       2.91884026       9.12862069       0.63547071       2.16344806       1.77166555
O        2.52420714       6.66500592      10.06882982       1.88159955       0.59365379      -0.82983603
O        2.31524825       2.56339279       1.80376350       0.94735046      -0.83865184       0.87383251
O        3.23448441       2.06483670       7.88793378       1.46801343       0.79689566       0.53827475
O        6.38460841       8.56153511       2.90038489      -1.67046118       0.70428092       0.94865389
O       10.58113375       9.68843881       2.78519059      -4.71145843       0.61402947      -0.23997417
O        4.63057348       7.50057344       6.71433995       2.58067579      -1.21221312      -0.26831734
O        2.09340979       4.45673549       3.32377283      -0.28515994       4.05722892      -0.62528700
O        0.03824174       3.99105317       8.26946707       2.51888334       0.88700080      -1.07538098
O        5.96471530       8.62857310      10.18244620       0.65352729      -1.34322901       0.63537383
O       10.45877441      10.85952304       6.72552987       0.48336336      -0.32508778      -0.01857963
O        9.75293543       2.58688114       6.30346737      -0.74412259      -0.71906086      -1.39764109
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.83188311 stress="0.04958021672438075 -0.0029072072451501846 -0.0076680044949511235 -0.0029072072451501846 0.05894318617185005 -0.015992868056710068 -0.0076680044949511235 -0.015992868056710068 0.01669673500580892" free_energy=-2695.83188311 pbc="T T T" config_type=melt 
Hf       9.70864993       8.24181167       4.17660701       4.92276234      -4.31604173       0.33307326
Hf       8.37250044      10.11700035       1.89764704      -0.03802847      -1.64271408      -0.50479804
Hf       7.86388628       1.87196676      10.69572447       1.15128167       3.35162967      -2.12769459
Hf       8.21472486       9.96265850       9.74581570       2.51298179      -0.85144774      -1.55140274
Hf       5.32446013       1.98453282       1.37228749      -2.06274710      -3.52537268      -2.35316742
Hf       8.20698023       4.04068454       7.16216248      -0.62659888       2.95314987       0.97875880
Hf       1.47731775       8.93782972       1.64790893       0.36518744       5.69713544      -0.05867369
Hf       3.85813659       8.68110017       9.81565630      -3.27469062       0.22355350      -3.70043162
Hf       6.95489103       4.49725503       2.58408930      -1.65825102      -0.09209358       4.03144571
Hf      11.03143234       3.93358798       9.84418152      -0.12313695      -2.92068329       2.03261387
Hf       5.18437228       9.11245788       1.24479931      -1.49433256       0.66647146       1.91452208
Hf       0.08504362       0.83999615       4.84561833       1.97983042      -0.71093365       2.40327655
Hf       1.13002343       6.08593658       3.81497205      -1.72320551      -0.27663127       2.81880839
Hf       8.97602203       7.91190908       7.45114144      -0.15186777      -3.45224635      -0.87394313
Hf       0.77070847       2.05742163       1.94864351      -0.07206002      -1.40926612       1.49769740
Hf      10.07106196       5.49103488       1.41450579       1.80935733       1.58193570       1.50225779
Hf       9.71043822       3.49136146       4.29523527       2.15365549       3.30681819      -1.15081351
Hf       7.66708843       6.82680905      10.83518553       2.50109627       1.43267942       1.04706020
Hf       3.27046658      10.77253363       4.02672955       1.07626241       4.83281539       8.08261010
Hf       4.79192409       5.45637194       6.18279224      -1.92079874      -1.53510538      -2.10841873
Hf       3.60146646       3.57557514       3.39279037       2.95178391       3.19549345       1.06925973
Hf       3.04143653       5.92385299       0.74230776       1.88118022      -0.55417862      -1.49629662
Hf       1.90906811       3.95155985       6.70182492      -0.51147846      -1.40796932      -2.03004267
Hf       0.32175010       0.13194746      10.45300778      -2.46182463      -3.24228235       1.77589805
Hf       2.72063022       8.23290477       5.87721017      -0.21121020       0.06398986       0.51451746
Hf       0.32743342       7.20374888       9.47835253       2.11634496       2.01553218       5.14119255
Hf       6.06922773       1.73390590       5.51346292      -0.82213747       3.79110636      -2.40577563
Hf       8.41374951       0.77806634       6.96095133       4.81740007      -5.67916180      -2.52273938
Hf       5.15881884       4.50749727       9.24058696      -2.72228254       4.25056374       0.88139360
Hf       6.19679689       8.22156534       4.69975241      -0.32149544       3.41220206       1.35611932
Hf       5.26921730       1.04275800       8.85907188      -1.62762616       5.09747777      -1.10702885
Hf       2.47299152       0.12310609       7.67179219      -0.53457035       0.05679503      -2.29735443
O        7.88684037       9.78215975       7.24873059       1.08887262       1.52377366       3.61989853
O        1.60213304       8.22079638       3.97546717       1.29115572      -0.06100212      -0.46676194
O        9.26150795       2.54657431       9.00518149      -1.10838771       0.34773626       1.43082754
O        2.45402909       6.16195656       5.77348692       0.46655146       1.54845538       0.32736969
O       10.87496686       6.83145038       7.74577696      -0.93244015       2.70676140       0.78303190
O        3.62468980       4.52700895      10.57263582       1.83132597      -0.25637539       1.30736683
O        4.79328352       1.67704950      10.59013595      -0.74112576      -0.90436021       2.21331280
O        9.09803438       0.01696398       0.26585071      -1.83622163       2.67306468       0.02194560
O        6.50171074       3.76649529       4.67823196      -2.73632272      -1.84840882      -2.99966026
O        8.62701173       3.22150376       2.74006160      -0.90916759       3.66846399      -0.27369525
O        0.83256797       7.26403624       1.28069251       1.78612258      -3.91809725       0.83386114
O        0.73015650      10.93826433       1.34042105      -0.09832774       0.87477370      -2.56656137
O        7.88069076       8.92620350       0.39189638      -0.22177510      -0.26105801       1.25297601
O        1.46308096       0.25981351       3.38495900      -2.47290336       3.96492185       2.20618165
O       10.08254800      10.51310009       9.12419806      -4.55772220      -0.64712933      -0.84173218
O        3.36656849       3.78334476       5.26362007       0.93345986       0.17307316       0.80101055
O        7.02333865       2.91620903       1.30380399      -1.22705399      -2.44348659      -3.05861417
O        8.09038540       7.91069060       9.19741731       0.72840882       3.47760757      -0.59795331
O        0.16189998       3.88766636       2.78106675      -1.10140137       1.10986410      -4.81221568
O        3.81390463       4.53644690       7.77888065      -1.16534978       1.13820188      -1.87601650
O        1.26320237       2.06094922       6.12369604      -0.28345197      -0.18810689      -0.11435723
O        7.18210457       0.61204418       9.37608112       1.51972787      -1.72470077       1.43844555
O        7.80769722       6.00768135       1.84226604       2.66527581       1.44336959      -3.14089887
O        9.97211689       7.14862212      10.85090781      -1.84941771      -1.60976624      -0.18092548
O        9.49749922       4.73053299      10.94618478      -2.00708954      -2.60347567      -2.94102717
O        2.30330259       9.02035774       7.83237639       1.67315843      -0.84920436      -0.80890201
O        3.19027900       9.52869910       0.27541085       0.52971129      -0.91649680      -1.22296998
O        6.11928719       4.42279375       7.02320814       3.13896099      -0.19753820       2.73675996
O        8.68395044       5.96218226       7.94127291      -1.58983173      -2.14026533      -2.03338533
O        5.16158858       5.10011751       1.88513612      -0.59263753      -3.71228740       0.27632554
O        1.17442866       5.55776197      10.34394487      -2.64578657      -0.26371983       1.64244680
O        6.12235660      10.91825436       0.95746713       1.18457755       3.22866646       0.57394646
O        3.28027218      10.30373990       2.39479405       2.17672422      -4.65077350      -7.53889524
O        1.17002703       0.73208674       8.93062524       2.36223783       0.09750063      -2.04232712
O        8.48991422       4.62047475       5.48294426       1.00827834       1.57175882      -1.07521462
O        6.91603949       1.81627486       7.37529674      -2.67783579       1.87946350      -0.71109249
O        4.60276413       9.44247988       4.79108726      -2.22402720      -2.90552490       0.61996661
O        4.38211738      10.60338485       8.75533663      -2.19624969      -4.15382454      -0.15984801
O       10.91134079       6.86643733       5.22897068      -2.46305554       4.28927117      -0.29963047
O       10.22128408       6.44850245       3.02903946      -1.06736488       1.90779086       1.70996536
O       10.14632108       1.65900799       3.37415673       3.07079038      -1.65688810       0.09868530
O        6.48903720       6.08203056       9.70576123      -2.53050731      -3.33292971      -0.87412979
O        1.89008991      10.45423293       5.64950846       0.71344369      -0.85449499       1.71953022
O        0.50837858       9.21092689      10.46632365       1.98593179      -1.19852558       0.23376064
O        8.14060669       8.42442971       5.26953442       0.76732786      -1.81703887       0.74199599
O        0.50315055       2.19231799      11.08519810      -1.29286730       1.84061078      -0.06170996
O        4.37605819       1.56864682       3.03012076       0.82831876       1.58415737      -0.48770296
O        4.58124156       0.74387646       5.38277337      -2.60197718      -0.65931105       0.48259620
O        7.21461513       0.39159292       5.00290474       1.80794940       0.63122670       1.33582486
O        4.20029785       7.50660675       1.55401439      -1.21585921      -0.95689201       0.16071649
O        0.51112366       4.37585448       4.83698533       1.16699108       0.72263525       3.14652320
O        6.05494185       6.57002707       4.08294527      -0.52846802      -3.08475355      -0.20212569
O        6.30874883       3.21478090       9.78198214       4.36927583      -3.28457155       0.21157707
O        3.29121607       6.86720451      10.04917063      -0.88836429       1.45475806       0.52273828
O        2.47850023       3.08034049       2.05495157      -2.40132162      -2.19556523      -2.47558343
O        3.50618672       1.74663530       7.77813778       2.46232112      -0.26137451       1.08129365
O        6.78569782       9.35264975       2.99113238       0.89993899      -0.93053641      -1.31375651
O       10.23531038       9.14067010       2.40687300      -3.27551938       1.18432450       1.19910579
O        4.90094357       7.32108424       6.56307473      -0.40945177       1.29100823      -0.75701720
O        2.85911127       5.49663911       3.07280324      -0.33844226      -0.68152599      -1.33101375
O        1.18105422       4.05510049       8.56082602       0.50819531      -0.92120798      -4.08794497
O        5.50177728       8.23341782      10.53655957       2.84153004       1.67036979       1.61971259
O        9.62884777      10.96993016       5.60892761       2.25101776      -0.53538394      -0.31685026
O        9.64482464       2.53719756       5.90888234      -1.75063718      -3.69022884       4.22889660
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.04285615 stress="0.02975741116244355 0.019855179639380743 -0.005011626243797453 0.019855179639380743 0.03561130155020672 -0.010465389459763611 -0.005011626243797453 -0.010465389459763611 0.021424134108798003" free_energy=-2694.04285615 pbc="T T T" config_type=melt 
Hf       1.68571971       8.21500432       4.27175380      -1.34977435      -1.38332833      -1.33526843
Hf       9.01904484      10.40289335       4.33977179       0.71836112       1.22515788      -1.94892728
Hf       8.85116364       2.51427524       2.12287992       0.92740532       0.64996902      -2.19930162
Hf       7.46977864      10.47760876       0.70922718       1.20433752       3.93037381      -0.05245715
Hf       4.63384316       9.24603969       3.49011355       1.37761685      -0.28028307      -0.95364682
Hf       7.34794413       4.43409519       5.37454268       0.17881850       2.66963281       3.71090702
Hf      10.44655816       9.38899135       1.09082289       2.64583464      -2.01994259      -2.98878426
Hf       8.61654246       5.43070220      11.10164759       0.86491154       1.61866768       0.18069567
Hf       6.35339798       7.84222354       1.02119067       0.64255904       1.76473709       2.06811617
Hf       7.11720276       2.85971640       8.52524716       2.32093679       2.50382907       4.01448269
Hf       7.07453894       8.01118238       5.52279491      -5.32006227      -3.99078638      -2.21014549
Hf       9.42425076       0.94947358       9.63530183      -1.25783720      -1.79770493       2.33737438
Hf      11.07274483       6.01130803       2.67841570      -2.61960046       2.36832947       1.72932951
Hf       7.55031489      10.86968019       6.85024964      -5.22138948       0.89292376       3.29552994
Hf       1.00378072       0.29705893       4.17857246       0.88627098      -5.13240032      -2.90770564
Hf       0.68069951       3.39237873       0.39922836       2.06553885      -0.31310718      -0.29977528
Hf      10.59732543       2.42086854       5.35976497      -0.51300867       2.64782876       2.11342921
Hf       9.82119678       6.52920808       5.95737299       0.47145409       0.71673561       0.01975815
Hf       3.43140310       2.44364313       4.92519367       2.31814257       1.54199803      -1.16017997
Hf       4.28549919       5.61536334       5.23558468      -0.84586008       5.16997225      -0.54960772
Hf       3.20688110       4.20416244       1.82943767      -2.91139776       4.28690136      -1.07898386
Hf       2.68245901       7.99044333       1.09736337       3.38588445       6.27257707      -8.22512178
Hf       2.85611950       6.17168930       8.49399519      -2.93813363      -1.00450760       0.91547095
Hf       0.90233237       9.77988118       7.27407276      -3.95145643      -1.17151661       2.96986155
Hf       5.11875549       8.79069512       8.96510214      -0.25091742       2.75245821      -1.33125284
Hf       5.43766487       5.70673440      10.24116475      -5.05916243      -4.52680340       0.39648624
Hf       6.48907641       4.18114338       2.27893275      -4.89675926       4.07814081      -2.00332010
Hf       3.37467478       0.30420753       7.09974028       1.96252263      -1.46157712       2.32928911
Hf       2.19392734       2.96229260       8.19306189       1.54873208      -3.60579383      -0.88204512
Hf       8.72804755       7.99826937       8.79865090       1.84613605       0.40729059      -0.07410046
Hf       2.44986427       0.00581105      10.25588626      -2.79627316       0.73750263       3.37241400
Hf      10.62018366       4.57625146       8.42792054       0.71981998       1.82843037      -1.28077759
O        1.01871216       4.76561990       1.91547440       1.67509051      -5.29327737      -2.76554227
O        1.15238982       8.92208788       0.27639763      -1.47016209       1.27818691       0.79054687
O        7.37415779       3.41628883       3.77801110       1.30341727      -1.39143455      -2.10915518
O        2.54177270       8.95042161       7.29245605       0.39031990       0.67736536      -0.07560268
O        3.18697810       7.29115971      10.40531498       1.87885012      -1.29073621      -1.19633637
O        7.70082269       1.31366946      10.87632363       0.89451599      -0.99308793      -3.32905784
O        1.78897434       6.96823245       2.20027921      -2.37208115      -2.62587826       7.21214683
O       10.66781004       0.33705730       5.62015884      -1.12136332       1.25327073      -2.15641662
O        2.27308616       4.65872938       4.02767524       5.05304710      -0.64245455      -0.09126569
O        2.78840541      10.19955658       3.46491032      -3.50990566      -0.97441851       2.96278717
O       10.37692938       5.32610114      10.17522195      -1.36355486      -2.36733713       0.60086031
O        9.58661781      10.76689974      11.01156133      -0.69023347      -0.15127545       0.34760914
O        0.50995882      10.57569746       9.33921580       1.39268391       1.06297870      -0.35279775
O        3.57056260       9.86972175       9.58427926       2.22985337      -2.03053891      -1.23911273
O        8.22887167       1.02447234       5.31342072       1.20131257      -3.32401111       1.01772356
O        6.31106261       6.13550797       6.13070447      -0.12110291      -1.20491765       0.03476610
O       10.10927805       2.43960381       3.46836283       2.81991167      -0.34415268       2.31079357
O        0.67749781       3.27561696       6.81829312      -0.22590456       0.37250754       0.16742550
O        9.98738299       2.64298101       0.55342293      -0.12003817      -0.53296291      -1.44139052
O        3.01695706       5.75327103       6.66947453       1.38993494       0.10864864      -1.23097618
O        1.47060066       2.13593966       4.45986767       0.17913601      -1.10084340       0.63978207
O        6.60039134       9.35241072      10.26560823      -1.68501628      -0.55933655       0.66931523
O        6.99584531       8.77280278       7.38469615      -0.91655470      -0.79660130       0.04360665
O        9.59173410       7.57146047      10.43693672      -2.14577932       0.25524006      -0.90934489
O        6.90973593       4.57752270      10.03986397       1.29207784      -3.83314723      -2.46173936
O        4.97657356      10.60325178       7.53515374       3.73568536      -4.31760827       1.58246926
O        4.57768931       7.95348149       1.95426485       1.40807060      -1.91624137      -0.25560128
O        3.47899905       1.45680651       9.13558313      -3.37981214      -1.96024901       0.93560446
O        9.52628213       4.04330844       5.58124377      -1.93555579       1.46344425       0.79004325
O        6.98899716       6.15275886       1.60506384       1.73947146       0.05646185       0.49764156
O        3.57000301       4.07512634       8.57674269       1.22895828       5.21721790       1.19311894
O        5.01132326       5.16983526       1.09630117      -2.56781443      -1.63908900       0.72014324
O        5.16394157       3.98616814       4.93779922      -0.33906158      -1.73282823      -0.78143736
O        1.40782914       0.56102216       7.34452116       0.38915584      -0.15780132      -1.54506466
O        0.45971188       9.41203885       5.26561673       2.00272475      -0.51716962      -0.57291692
O        3.56890037       2.18868065       6.87969577      -0.63404824       3.94146032      -2.65453809
O        9.47689746       2.70278676       8.45847864      -2.56228609      -0.24464590       0.52294601
O        8.52313009      10.22815833       8.47546462       1.80786664       2.54122433      -0.46746659
O       10.67951101       7.84967515       2.17247775      -0.41993233      -2.27996038       1.74531117
O        8.89289999       8.59817073       5.39618066       2.21198801       2.69225734      -1.20343642
O        6.14701590       9.79518016       2.11231257       1.07076618      -0.36692134      -1.19019560
O        4.89442409       6.67453539       8.66014208      -1.20726070       2.33296121      -2.06798646
O       10.59353981      10.23163206       2.84013641       0.03432106       3.27018979       4.26569777
O       10.26806074       8.08351492       7.59895004      -1.03501582       1.05816620      -1.13577526
O        0.27859789       6.40861626       4.74127984      -0.34976285       1.63170718      -0.34180647
O        8.49036929       8.86925314       1.19225380      -3.15610643      -0.09211635       0.68117546
O        4.07315344       0.59334300       5.35454250      -0.73264477       0.37321644      -4.54714155
O        8.27153316       6.30232131       4.47645755       1.24901393      -0.40960021       3.09949191
O        8.45276478       0.75012403       2.10636934      -1.86526402      -4.57186723       1.74029459
O        5.50486691       7.27695335       4.24913471       0.76870571       1.97342171      -0.61266141
O        2.50706510       4.49250584      11.00846792       0.77472270      -1.21935972       2.42065107
O        6.81223182       6.84114258      10.14956211       3.44711564       5.05493320       1.74313763
O        4.21365537       2.88370648       2.58742985       2.30292864      -1.77080768       1.41282612
O        3.38650870       7.86508232       4.83704020      -0.53971166       0.41566445      -0.27277223
O        6.52482188       3.52040718       6.98774302       1.00007824       1.51165346      -2.27803974
O        0.88702250       3.45740273       9.45369356      -2.55600856      -0.53686170       1.70959802
O        9.47869641       5.18897041       1.65012819       1.12454026       0.24656539       1.43570249
O        6.64024633       1.19455770       8.05993971       1.90376892      -3.83226443      -1.65673960
O        8.95827431       5.77187313       7.73856615       0.55146757       0.72748111      -0.58476159
O        7.66106556       3.73032296       0.95975714      -0.71671163      -1.02668029       0.46937480
O        1.43665792       1.63281943       1.00519580       0.32990313       1.69740147      -1.46018092
O        6.56475562       9.94677449       4.68663048       1.89097828      -1.37723244       1.56666001
O        0.76368749       6.34722582       7.97034817       1.06038662      -3.72676761       0.92541879
O        3.38412039       9.91262970       1.24125594      -0.14772588       0.56315336      -1.23915250
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.1202654 stress="0.03434371465395933 -0.005498328152860786 0.001873881269407673 -0.005498328152860786 0.04210229254020582 0.006032620464261865 0.001873881269407673 0.006032620464261865 0.04144416745816992" free_energy=-2689.1202654 pbc="T T T" config_type=melt 
Hf       0.13315972       8.13266957       3.91521635       1.54699749      -2.99071010      -0.37791593
Hf       9.37029017       0.32472266       2.93613169      -4.59696373       0.46216380       1.26329565
Hf       9.71800313       2.63378865       0.56140226      -3.95410345       3.23711021       0.78704104
Hf       6.93745109      10.31464769       1.02022677      -1.36540737      -0.38109103      -4.10191158
Hf       2.79252369       9.80828821       3.15883275       1.71564705      -1.02999550      -2.01327034
Hf       6.44393620       4.78490289       6.21502311       2.32329100      -0.91484756      -1.42119104
Hf       0.43900093       8.11489841       0.40844472      -2.42060229      -1.73389198       0.42001059
Hf       5.66164783       5.49972863       9.80627867       1.17583735      -3.52846465      -0.10516768
Hf       6.96375850       6.54483929       1.69020487      -1.82194448       3.32288051      -5.05064119
Hf       7.32715542       2.65555769       8.75328676      -1.71040492      -3.08685089      -2.66307320
Hf       7.02904041       9.18252763       4.24920824       1.97810405      -0.97143336       0.66822219
Hf      10.02813790      10.53331155      10.35004827      -0.71076159       2.42570481      -0.93062086
Hf       1.53173796       4.52211315       5.00571636       0.30040142       1.24038228       0.55217497
Hf       7.96861231       0.43401738       6.57082869      -0.84697490      -0.82884827       1.74531839
Hf       1.39988580       2.08347512       1.02312502       3.57582253      -1.22969142      -0.38957508
Hf      10.65586160       5.44424622       2.46510372      -2.56078341       4.41110975      -3.57494502
Hf       9.48029932       2.80045359       5.35814551      -4.20689699      -1.40755559       2.64868860
Hf      10.00432898       6.23695543       6.19945933      -0.10579676       1.97816386       0.43509957
Hf       0.82808036       0.23226297       4.88432558       0.10979867       2.62036146       3.44001852
Hf       4.71743527       5.71022412       4.12621056      -1.31680341       1.98841213       0.43347535
Hf       4.01370069       2.22403914       3.52394777       0.82081041       5.69262276      -5.09168309
Hf       3.62528571       7.96113570       0.75322444      -4.91356876       0.46458930       4.21519278
Hf       2.83724327       6.43898508       7.39858194      -0.42128501      -0.86406009      -2.94807801
Hf       1.91404077      10.49605047       8.70618066       2.07512874      -1.58762788      -2.00136465
Hf       5.16067789       8.97352909       9.12029059       0.63002832       3.51884570      -2.36192713
Hf       1.80207995       4.93761339      10.44228760      -0.51643804      -1.00016749       0.45055668
Hf       7.14548806       3.38475707       2.56075023       4.27171880       0.94813160       2.56230894
Hf       4.51708261       0.18783318       6.03054481      -1.10541101      -0.38410921       5.98394320
Hf       3.01897605       2.51871153       8.36299152       6.35306923       2.98322873       2.02582980
Hf       8.28036298       8.00079786       9.46551038       0.38437694      -4.93989654      -4.33172499
Hf       5.45632573       2.16190696       0.46078297      -2.10686867      -0.53351370      -9.48996324
Hf      11.04068612       2.15000195       8.73083629      -0.29521602       0.08490209      -1.80115310
O        1.59712272       4.63949405       6.99979965       1.21301730       2.06899605      -0.10323531
O        0.15645781      10.04395693       0.48812803       1.45141975       1.67365516       2.84889071
O        8.47371498       4.92436650       6.26566359       1.48911034      -0.03407256      -1.74975121
O        4.96522359       7.01436088       8.89694952      -1.02304056       0.76191210       0.10582771
O        3.52347104       6.20645832       0.46171599      -1.03775862      -4.26688721      -3.09201733
O        5.30159290       2.52374396       9.55223644       2.28044179       2.54318796      -0.46008863
O        1.89640479       8.34966132       1.92433732       0.08165985       1.64813385       2.19619444
O        0.44761449       3.72353524       1.17281509       2.97828135      -0.89565084      -0.88498485
O        6.17958887       3.52774672       4.43556103      -3.91741038       2.18121140      -0.99156170
O        1.03063783       2.40668207       5.74891449      -0.37791023      -1.33515549      -3.12884736
O        0.01276006       6.11531785       0.23268527       3.69674388      -2.23864884      -1.54268054
O       10.32295757       1.69656008       2.17850728       3.45350137      -0.91564029      -0.28776297
O        6.17502674       0.33169910      10.72716394      -1.09961521       1.13262974       3.54039778
O        7.92535280       2.10623105       1.15527830      -0.40152879       1.25027201      -0.86953331
O        9.71750752       0.87215682       5.03216639       3.35599451       0.56503942      -0.37364278
O        9.86926612       6.87190972       4.22797358      -1.50773583      -0.76077108       1.91959723
O       10.50814698       4.12910914       4.69439643       3.23349960       4.32391567      -2.12562929
O       11.03810799      11.00319613       8.51989484      -0.97796800      -0.13827774       1.46735390
O        0.31260039       1.08137484      10.66707584      -1.48755495       4.94034762       0.85346187
O        2.24862702       8.46502078       8.09979325       1.94959246      -2.10075261      -1.09723307
O        3.16778131       4.16391459       3.74174380       0.86585547      -3.05663885       0.88514844
O        8.75961231      10.90688884       0.74005152       1.21010448       1.45094094       2.66156616
O        6.79957961       8.70358541       8.16706504       0.22005538      -0.36023581       1.96162521
O        7.72907056       8.99959825      10.86840262      -3.70878277       1.02421407       2.55363618
O        7.07058938       4.49565957       8.06777386      -2.76877174       0.41860158       3.24999695
O        4.45883701      10.52719404       7.95247038      -0.24806866      -2.58032627      -1.85056090
O        4.98621378       6.53805034       2.40817745       0.66071382      -0.14196464      -0.61044055
O        4.45360876       1.84221817       7.13104857      -0.17508793      -0.72309266      -3.14659730
O        9.37086231       2.22948176       7.47387416       2.02904438      -0.37061239       0.28270739
O        7.85469169       6.25695595      10.47822689      -2.55534539       2.01714771      -1.05095030
O        3.33421422       4.94926238       9.15218635      -0.04451029       1.98228175      -1.49041265
O        6.25499106       4.72627464       0.44891683      -1.16845082      -1.53264818       0.57676309
O        2.91378096       6.15545451       5.22644508       2.53985265       0.18318758       0.17994341
O        1.97549996      10.70205801       6.35577563       0.00410084       2.50016527       0.02062807
O        1.90031970       9.27348427       4.71006352      -1.01884901       0.16840696      -2.86624191
O        3.14350966       0.46970275       9.76671847      -1.59121517      -0.01687388      -0.24832364
O        7.30584945       2.34344425       6.23338174       0.16629127      -1.03405157       1.77109280
O        1.95127252       8.63220644      10.50999047       3.94083767      -0.20062081      -0.33450590
O       10.24268469       7.44136272       1.81918066       0.95601297       0.57433834       3.90424099
O        6.27973021      10.50791739       5.69247429      -1.36022999       0.93213314       0.09486594
O        2.38966110       3.00734817      10.10658639      -0.91826395      -0.79826688       5.30245825
O        4.59001473       5.26003882       6.63118325       0.96864251       0.30076973       0.64993419
O       10.42761607      10.01646980       3.77849982       3.03750328      -0.06048987      -0.92090267
O        9.91493093       8.71642889      10.29890918       1.68302779      -3.67535682      -2.10482822
O        8.68431287      10.03771413       5.44489800      -3.48088763      -2.72600983      -1.43123378
O        8.74336842       3.01934326       9.91682263       2.30365492      -0.73717588       1.21450025
O        4.08085808       0.47029533       3.96875420      -0.20993369      -3.36207810       2.22989060
O        6.43399231       6.70338162       4.77712038      -2.75481460      -0.94134647       2.64005104
O        8.12729415       2.15026863       3.77684593       2.06161418       0.36743978      -0.53250539
O        6.77549968      10.73249937       2.91506608       2.04040303      -1.88738393       2.01316500
O        1.03675623       5.90655745       3.36661703       3.26743661      -0.32870939       1.79053525
O        4.92287189       9.03130140       0.07752647       3.98246997       1.70828712      -2.11854552
O        3.71134821       2.75421064       1.23732892      -2.21196026      -2.02205662       2.30519121
O        4.38918368       8.79959581       2.97622093      -0.78538994       1.91902783       0.13861709
O        5.87754440       1.89934836       2.15597150      -1.41920781      -0.23592898       8.35839109
O        1.66665754       1.49331250       7.91420009      -4.51722095      -1.59707411      -0.07333855
O        9.42833750       4.10647284       1.95384566      -4.36571575      -2.76672267      -1.34589324
O        7.41002744       0.26286116       8.58332082       2.27052883       2.57078501      -3.28038188
O        9.47561955       7.44199895       7.61838464      -0.15047217      -1.15995717      -0.54041675
O        7.29842716       5.50658423       2.97448229       2.03287137      -7.46884513       3.32632208
O        0.52821260       3.97437720       9.24098405      -2.20882698      -0.31587869      -0.30135433
O        7.76209827       7.84492874       2.86496398      -1.28852269       4.54464843       0.27549538
O        0.87792311       7.06762648       5.67200003      -3.30614769      -0.42811540       0.83421048
O        1.82158664       1.05649240       2.98848149       0.37811363      -0.50321225      -0.17526854
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.23322069 stress="0.03655164029965603 0.0037203330847654825 0.0111023959962155 0.0037203330847654825 0.04875591736009434 -0.009899039721401482 0.0111023959962155 -0.009899039721401482 0.04924990526362823" free_energy=-2688.23322069 pbc="T T T" config_type=melt 
Hf       0.18687206       8.20047296       3.96210876       0.47166967      -3.99857897       1.98292263
Hf       9.27427178       0.19797245       2.85849337       3.49341546       2.19792522       3.45901730
Hf       9.76196051       2.83767068       0.42049868      -2.31544762      -0.31160638       3.45294769
Hf       6.89030089      10.27358756       0.98545375      -0.47809701       0.36845082       0.70376015
Hf       2.76863892       9.72259537       3.14424675      -0.43307174       1.74698936       1.20895512
Hf       6.76148049       4.57905341       6.28254383      -5.57815412       3.08596034       0.82134024
Hf       0.18592927       8.13555071       0.44524017       3.33364246      -0.44848891       2.27001128
Hf       5.65929507       5.36385004       9.84449742      -3.95228587       1.07616131      -0.56862101
Hf       7.03747336       6.66764592       1.57057251      -1.65671779      -1.81551712       2.98756963
Hf       7.43355400       2.60187956       8.76448801       1.75959559      -0.19485836      -1.37791022
Hf       6.98877645       9.09850733       4.25326766       1.90804462      -1.98079017       5.26872867
Hf       9.99434400      10.54633141      10.41206239       0.89151572      -0.34870179       1.54223547
Hf       1.45247707       4.64646760       5.12506626       2.93004869      -1.29574144      -4.77573751
Hf       7.92035903       0.36874958       6.56129311       1.78826975      -3.40257499      -1.49715920
Hf       1.55569638       2.16312844       1.09438348      -1.34356139      -2.29791717       1.90599862
Hf      10.41823165       5.47238057       2.44137322       3.54607863      -0.49355785       3.12396933
Hf       9.37575579       2.89090207       5.29663379       4.20064602      -1.69072219      -0.13019790
Hf      10.15072461       6.12587442       6.28809608      -3.36914690       2.66417039      -0.24578930
Hf       0.84453796       0.26474864       4.86313013       2.08083340       3.54425046       1.73387949
Hf       4.80174769       5.70648515       4.22081264      -2.53032359       1.65862787       0.64920300
Hf       4.09014020       2.38576685       3.42676599      -0.32300658      -3.64262247      -0.58051265
Hf       3.55949430       8.11745622       0.78677064       0.89255286      -6.16299560      -0.00197572
Hf       2.83055862       6.48292336       7.35749582       4.13088975      -1.68972037      -1.32644130
Hf       1.89561328      10.43897182       8.65084553      -0.53288696      -0.78029844      -1.66269597
Hf       5.06723630       9.00366411       9.03612112      -0.20138690      -3.98819187       1.01163829
Hf       1.64573255       4.89970210      10.53036598       4.40997256      -2.05411467      -1.96302261
Hf       7.17687688       3.45458001       2.54050768       2.10474111      -2.10917433      -0.37391000
Hf       4.50227946       0.20676595       6.19594684      -2.88821695      -1.21106718      -3.56059948
Hf       2.98416071       2.51904887       8.39429803       1.29265137       1.45023480       0.84937243
Hf       8.12302069       7.97712923       9.27934731       4.71005507      -2.55124626      -0.67099228
Hf       5.50398054       2.22291485       0.42511080       0.16785596       2.73997517       0.78708968
Hf       0.00614772       2.16500236       8.88183936      -4.15144375       3.15219585      -1.73931046
O        1.71377120       4.95106244       7.10129565      -1.05661141      -1.69841954      -0.45254048
O        0.04845221      10.09178791       0.90828705      -0.91726641      -2.07042064      -3.66225370
O        8.62134985       4.89602133       5.93080933       0.52464321      -2.32729031      -0.11847635
O        4.60627440       7.08419271       9.22204050       0.56132667       0.44277375      -0.39699761
O        3.43424549       5.86416577       0.44330404      -1.51701332       2.53706108      -1.11076892
O        5.60786130       2.80945402       9.26463335      -1.05163021      -0.97086815       3.61952809
O        1.78862890       8.07038010       2.07521211       0.99713489       2.97338047      -0.40747456
O        0.47338741       3.78700786       0.80961988      -0.01949343      -3.13770615       1.72785347
O        5.50841706       3.78309973       4.06688510       1.55533849       0.15093832       0.52309698
O        1.08622210       2.10942043       5.49500366       0.43127031       1.91801968      -0.87398749
O        0.43670614       5.76135332       0.45752739      -3.77942255       7.93480918       1.28907146
O       10.76490285       1.53024191       2.01931095      -2.26734024       0.45973707       0.19498082
O        6.42229967       0.74791055      10.89200804      -1.16295785      -3.87591929      -0.34450122
O        7.71996027       2.25632388       0.94570573      -0.96368510       0.89451072      -0.39531105
O       10.12766200       0.94624022       5.13303659      -3.12616001      -0.60273980       0.13390010
O        9.47999053       6.84290876       4.39858709       2.89705495       0.70462144       1.41104603
O       10.90222873       4.07260574       4.05064043      -4.49148177      -1.20223153       2.36297903
O       10.77317652      10.94326410       8.68111939       1.82562987      -0.47353201       1.31451062
O        0.02841159       1.51590493      10.81481046      -0.08462218      -1.99869046      -2.00299884
O        2.20583813       8.20223038       7.95670985      -0.04673514       2.22794224       0.66287077
O        2.90641798       3.70397001       3.77743984      -1.68738357       2.56315694       2.04426295
O        8.83089754      11.02331517       1.06651482      -2.09611689      -1.18243511      -3.66486268
O        6.65360774       8.29998851       8.23994807      -1.18207327       1.33090485      -0.95162374
O        7.41875085       8.87331289      10.99369742       6.90057624      -0.46741207      -1.88899559
O        6.64733917       4.69060692       8.39501968       2.94225278      -1.91585432      -3.74084885
O        4.73223520      10.23106302       7.64443369      -2.07826193      -1.30937381       2.84090462
O        5.24852324       6.54390493       2.31850461       2.80547230      -0.95978521      -1.08639003
O        4.48211955       1.74650023       7.22586358      -1.65306914       3.22329618       1.47907653
O        9.72799922       2.41739170       7.32095006      -0.69084660      -0.11822451      -1.56562487
O        7.91156875       6.21170900       9.92225159      -2.48460840       0.45014599       2.26361700
O        3.44737831       5.02534878       8.95423211      -0.56925612      -2.33929815       0.10324343
O        6.05468949       4.45126366       0.49079213       0.39453028      -1.07867863       0.53345491
O        3.23202434       6.28355371       5.26589608      -2.30080373       0.22170488      -1.04912145
O        2.34834972       0.11686985       6.36076207       2.04134042      -2.48832900       0.66196890
O        1.92773385       9.26319649       4.78199575      -1.18585308      -0.27279034      -1.43358430
O        2.66525033       0.32060248      10.06228712       0.62534534       0.34871545      -2.18707551
O        7.30126887       2.53921178       6.46935102      -0.07924435      -0.87521904       0.64969305
O        2.38282850       8.99586139      10.65047896      -1.23602452      -0.69116894      -0.13306166
O       10.59358824       7.54871853       2.34316434      -2.34347016      -1.08696451      -5.18574072
O        6.48767000      10.22525664       6.08474776      -1.25856456       2.78512695      -1.24716528
O        2.34446213       2.86357156      10.54398975       0.08012032       0.68720429      -4.12571475
O        4.87039536       5.53173225       6.43497287       2.24430148      -4.02331039       2.56448211
O       10.79446728       9.95822587       3.44336010      -1.03845198       1.61316845       0.80059132
O       10.23769614       8.40215706       9.83216733      -0.44009555       2.49445140       2.82330580
O        8.64604547       9.70937024       5.33775590      -1.07009721       0.54885362      -1.60885427
O        9.26336211       2.95367993       9.62792131      -3.29487964      -0.54989567       1.11687943
O        4.44289602       0.09436550       4.14517054      -1.61938063       0.63912979       0.16868595
O        6.18040038       6.60133047       5.08520117       3.31426410       1.88931056      -1.56528585
O        8.51973512       1.92310140       3.63004545      -1.85846011       2.85856080       0.76141188
O        7.19005236      10.45213674       3.04093547       0.67502616       4.13419853      -1.88693355
O        1.22388621       5.61952706       3.28804113      -2.21639970       1.44876523      -1.41925998
O        5.46678156       8.77718354      10.97433891      -5.74862431       1.51917212       2.69714771
O        3.55509311       2.65390069       1.34612026       1.98849094      -1.98676525       2.32892645
O        4.23681595       8.59322383       2.75370059       0.47051048       2.09190986      -1.22861745
O        5.78503539       1.76294672       2.63452118       1.01572902       1.36664927      -4.06894632
O        1.38506510       1.43119375       7.89692332       4.37931511       0.91815244       0.97496222
O        8.84177468       4.15116797       1.57956960       4.76451585       0.56205557      -2.09596983
O        7.95149682       0.20731010       8.47799244      -0.25013002       1.71684263      -0.52509752
O        9.44254263       7.31358231       7.56455656      -0.56318003      -0.01338911       0.45102628
O        7.84386610       5.21013121       3.00571305      -2.85554308       4.39450839       0.80078800
O        0.36648911       4.11527722       9.02368795       1.53178465      -0.90468359       1.39777251
O        7.43612214       8.31118576       2.45641929       0.10282644      -1.96598883      -0.98786401
O        0.74653768       6.51814512       5.55475598       0.01044484       2.32135052       0.24749965
O        1.71229991       0.67297921       3.09341078       2.84726155      -1.00019935      -0.82135302
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.91999406 stress="0.014292887433699844 -0.0033201908334824204 -0.019496172852904985 -0.0033201908334824204 0.046773804359085555 0.019902658505950407 -0.019496172852904985 0.019902658505950407 0.01864224533190742" free_energy=-2692.91999406 pbc="T T T" config_type=melt 
Hf      10.59991279       7.88172830       3.29776810       3.16726228       2.88487846      -1.08937928
Hf       7.63305472      10.84066225       4.57953613       5.96214237       0.94548031       4.55901654
Hf       8.33664112       2.42634248      10.82346745      -1.09640819      -0.46527152      -1.72080829
Hf       7.08973796      10.00520425       1.43337991      -3.09722343       1.62819785       1.00444006
Hf       4.57971607      10.33204097       3.81981554       1.73333321       1.62195427       2.78671769
Hf       7.28407986       3.68240857       7.25816587      -3.53555554      -2.11051254      -1.27333829
Hf       2.25624413       9.30490297       0.64374056      -0.86785846       2.61784549       0.11183969
Hf       5.23225602       7.18622253      10.20609372      -2.10216334       0.18136120       0.02120294
Hf       6.10110283       4.45347947       1.28266596      -2.50992303       5.11280215      -1.10695730
Hf       9.33472953       1.41876103       7.63501207       0.53269098      -0.68215143       2.23042270
Hf       7.58851498       7.35929810       3.74952886      -1.13775790       2.07937897       3.12247820
Hf      10.59058080       0.36737704       1.91220683       0.86298490      -1.41427669       0.84349953
Hf       0.78443065       5.84404662       1.14048104       1.01655689      -1.67521402      -0.32538237
Hf      10.60511971       9.32959680       6.86250276      -3.09160745       0.80322004      -4.42065034
Hf       1.74984922       2.93710137       0.56472248      -3.95868970      -1.64479621      -1.84410974
Hf       8.45655884       6.81735144       0.40359712      -0.29811391      -3.63420917      -1.72029415
Hf       9.21247571       3.33880279       2.92343639      -0.51610415      -1.37342596       5.05319082
Hf       9.24573890       6.18532584       7.63557499      -0.58500738       0.73248371       0.78272614
Hf       2.18677463      10.38418017       5.85320633       1.72355319      -2.72372474       1.26197795
Hf       5.79173648       5.94927903       6.18852599       3.79984468       1.84859907       0.59258750
Hf       2.98806274       2.93518323       3.09049976      -2.71425388      -1.74873925       4.47681437
Hf       3.80831550       6.43083459       2.85434931      -1.31163515       1.73240700      -0.68313460
Hf       2.05832155       5.17746182       6.07246898       2.60419944      -1.19677212       1.10530492
Hf       0.52282818      10.94293098       9.36239160      -1.78860748       0.68200779       3.68546955
Hf       4.36421949      10.22404538       9.72064702      -2.54220746      -0.40754395      -2.67083105
Hf       0.95164119       6.01059105       8.88316181      -0.05497001      -0.96822464       1.76169427
Hf       6.12853609       2.72910927       4.04071342       1.95299310      -0.88415727       1.73207392
Hf       5.23800587       0.80926311       7.01548195       2.15043654      -2.10063359      -0.12169006
Hf       3.99357333       4.15472090       9.12692126      -0.64565591       1.31418011      -4.32815414
Hf       7.16719746       8.68042062       8.19381486      -2.07145335       0.12376203      -1.37178767
Hf       5.10459645       1.75833027       0.02141705      -0.93849214      -6.82849792       0.30956564
Hf       1.74480913       2.27299541       7.05442546       0.04830565      -1.81998718      -1.74104150
O       10.95075503       6.21739543       6.92495239       4.85149840      -0.20449532      -1.44971446
O        0.42908147       9.39315540       2.37680219      -1.86285186      -1.29532001       1.49317078
O        8.36744603       3.62284241       4.78980258       1.29937386      -1.01322190      -3.20369653
O        5.47390584       7.81137276       8.28236397      -1.77310192      -0.43201247       0.52202238
O        3.13055723       8.33004300      10.36506280       4.72174822       2.49735593      -1.73135279
O        4.53475558       5.37979892      10.43016032      -0.56084669       0.02247846       0.26296084
O        2.78813194       9.90453708       4.14821197       1.21656594      -1.46810662      -1.53804522
O        8.05163649       4.80015322       0.06522870       0.21431161       0.70119058       2.90243682
O        5.91144793       4.02917373       5.52196485       0.40400220       1.01838850      -0.33216438
O        7.21958224       3.57740541       2.49549942       0.90949307      -0.72595102      -0.01331656
O        1.17700824       7.29768907      10.20888290      -1.36464112      -2.73846640       1.48717805
O        1.35321566       1.43784986       9.81684035       1.94499069       2.31319744       0.35091031
O        6.85050100       0.95199140       1.03803280      -0.85459689       0.32138184      -2.92875360
O        9.76397995       1.74349046       0.72737099      -0.08557345      -0.25849683       1.15109572
O        9.03924585      10.88011059       6.79169448      -0.13608658      -2.22804193      -2.91162522
O        2.17748685       3.01730006       5.16606364      -0.30409073       2.85780992       0.27456408
O        4.68646898       4.08217787       2.94708258       2.16023332       1.94695139      -0.62379916
O        0.42623276       9.05043044       8.32425738       2.16869345      -0.80636512       3.75043791
O        1.66531776       4.17659535      10.20421346       0.68061310       2.60133015      -0.46597881
O        4.09458593       5.82282295       6.24699485      -7.09167331      -0.23560121      -0.04149293
O        1.44424483       1.76640879       2.39871907       1.58485383       1.25757077      -2.44370625
O        4.99304138       9.93118493       2.11112019       0.73567000       0.22129447      -4.61013307
O        7.10731963       6.84487155       9.83370037       3.35391386       2.30991989       1.95867190
O       10.03127029       5.72399806       9.27916703       0.19895355       0.37418806       1.35049465
O        7.71040081       2.11249007       9.00571353      -0.93687333       1.10729685      -0.92389779
O        3.45162500      10.27925599       7.94429812      -0.17380760       1.27811014      -1.33700281
O        2.74458409       7.90890009       1.68575925       1.86315045      -5.64544436       4.16177177
O        6.91037472       1.84371411       6.16176018      -1.89322775      -0.61609835       1.27985645
O        9.05511443       3.28406502       7.34271166       2.50102242       2.47851256      -0.26033504
O        5.47485064       6.50412193       1.07594055       1.39993730      -1.36342040       2.02486889
O        2.86496020       5.62034034       8.12989838      -2.22085923      -1.34824619       1.14856220
O        6.29989724       3.16867490      11.05548861       0.66055798      -0.03280143      -2.13326428
O        2.63273556       5.83663854       4.53045002       0.32855245       1.23310787      -3.66983639
O        0.34371596       0.21959277       7.53099547      -0.08365202       2.23456639      -3.72931796
O        6.06980998      10.42560729       5.44390256      -2.18924173       0.56252303       2.14581678
O        4.75095793       1.12444774       9.21085325       1.05910387       1.55231078       1.57249032
O        6.68758624      10.44573422       7.98240569      -1.80118259       1.44716632      -0.19185338
O        3.49186863      11.04884150       0.16321010       0.32235375      -0.33727974      -0.17914675
O       10.34310193       7.00541299       1.00281482      -2.47102423       0.53316877       0.37045847
O        9.03886831       8.42421523       4.70017238       0.98408501      -0.50128909      -2.46336412
O       11.01284367       3.83417784       1.10541923       0.57696280       2.86358056       1.03783841
O        5.82341220       4.66770071       8.33713674      -3.41439569      -2.66437546       0.77512015
O        1.19611273       0.52799067       5.15077865      -1.37612482       3.39471938       0.71384534
O        0.70245711      10.53412861       0.22191754      -0.94808943      -0.30017711      -0.01182215
O        9.03310680       8.21308685       7.72394216       1.02272888      -1.09166270      -0.00707899
O        9.64067526       0.87379194       9.45976142       2.04288032      -1.27399958       0.64075766
O        4.24934175       0.65395614       5.44339495      -2.78695176       0.07383802       2.65587993
O        6.85046879       7.66711853       5.88726869      -0.18632009      -0.66125406      -1.98627976
O        7.56363231       1.23740945       3.50207743      -2.80229702       2.43946758       0.23331720
O        8.76248180       5.76097722       3.44387848      -0.63175183       2.39311789      -1.41644327
O        0.83291219       6.51725031       2.94524464      -1.73645868       0.55450197       0.39354007
O        5.19130163       7.56453223       3.44507852       0.34746511      -1.90123099       1.52661688
O        3.79546181       3.00191299       0.71168402      -0.34533908      -0.29987753      -0.25867757
O        6.00644866       9.60491901      10.43610955       2.86391261      -2.33510675       1.88728482
O        4.30830722       1.55512224       3.42921484       2.66066975       0.13088607      -1.67175767
O        3.64804953       2.97942030       7.30764318      -1.28490942      -0.80257704       2.14995509
O        7.79551596       8.06744986       1.81456232       0.40127929      -1.84058967      -1.36656207
O        8.88589190      10.38936421       2.02423286       1.17760639       0.54199896      -0.61211983
O        7.39435958       5.72513645       7.32474590       3.39559390      -1.22070748      -0.49109385
O        2.18888736       4.56867799       2.20647314       0.48782006       0.21030986      -2.60984568
O        0.42038272       3.44860256       7.63949201       2.48600186       0.28157714      -1.12990656
O        6.82501498       9.68788511       3.46220945      -0.16948537      -3.39027262      -3.59466560
O        0.89209580       8.76208126       5.44633674      -2.00532035       0.59708669       1.43241812
O       10.03866792       1.50621440       3.35909811      -0.22644008       2.05116490      -0.33975514
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.34868286 stress="0.05488483544098411 0.013245147891000857 -0.017849079582574822 0.013245147891000857 0.041533574467447376 0.00487279844097448 -0.017849079582574822 0.00487279844097448 0.05851965105019712" free_energy=-2689.34868286 pbc="T T T" config_type=melt 
Hf       0.30039125       7.93798701       4.34650476       1.60928607       4.00818738      -3.92485569
Hf       9.37827583       0.23982754       2.73783435      -0.73583234      -0.86161614      -1.82513000
Hf       9.79508020       3.41190541       0.45273055       1.01022800      -5.71932517      -2.14287450
Hf       6.54032180       9.97221519       0.76464306       1.05997794       0.90798389       2.96395629
Hf       2.88987786      10.03842445       3.32116670      -2.77513315      -3.82604140       0.90887813
Hf       7.11874913       4.01006180       6.43352480      -0.83046800       2.50730327       1.31981298
Hf      10.84184829       8.21028090       0.73784181       3.70409523       4.73734817      -0.05841182
Hf       4.79902738       5.19240770       9.77312311       4.26299203      -0.20207367       3.34126719
Hf       7.61615316       6.93505867       1.13285359      -7.49774456       1.17742844       1.73970050
Hf       7.72410955       2.05572098       8.72387217      -1.72845567       1.41825278       3.72299330
Hf       6.78274314       8.98767446       4.36564290      -0.67222592      -0.52335295      -0.98887863
Hf       9.75144159      10.67483902      10.44773177      -2.42495917       3.71513369       0.41520081
Hf       1.69869914       4.90008697       4.65163820       4.57556051      -1.18244951       2.03405254
Hf       8.27153449      11.10603812       6.25599716      -1.24583326      -1.77569543      -0.13646587
Hf       1.43363283       1.80858277       1.26503275       3.28148458       2.87146941      -0.01400330
Hf       9.85399290       5.84275994       2.32828466       2.12509015      -2.44681462       4.86043455
Hf       9.80903763       2.78026602       4.92506415      -0.75178611       1.45253490      -0.03313267
Hf      10.42654454       6.00156873       6.60142733       0.41747599       2.28643570       1.15247089
Hf       1.08775548       0.84581642       4.92484878      -1.22006482      -1.37169913       2.00235102
Hf       5.12339971       5.95415351       4.48619363      -0.93307094       3.40976881       1.66877771
Hf       4.31026912       2.23609677       3.42543944       0.89021098       0.90486750      -0.67138978
Hf       3.28795994       7.84204860       0.80368953       2.65260448       1.44493268       5.99091421
Hf       3.09192750       6.35131901       7.33515830       1.22897898      -0.50788298      -4.04646688
Hf       1.90823616       9.93491668       8.44974634       1.30710539       0.90876843      -0.75635076
Hf       4.72181336       8.63358809       9.25137001       4.14987822      -1.67471132      -3.08015607
Hf       1.58197691       4.80361817      10.95389520       1.80454149      -2.93514214      -1.93490963
Hf       7.42068420       3.77464167       2.65054892      -0.81177577      -2.38615465       0.30941645
Hf       4.28089651       0.18843454       6.57938916       0.46961488       0.59135317       1.77247608
Hf       3.34997816       2.66902484       8.76193065      -1.51558842      -2.55755706      -1.74731303
Hf       7.79371557       7.59343322       9.01081804       1.76461057      -1.11668629       0.24747746
Hf       5.69104432       2.33467519       0.21044972      -1.46402337       3.62035133       1.60808247
Hf      10.95067161       2.39114149       8.46073322       4.90342471       1.44659167       2.61072369
O        1.30020475       5.35392093       6.67133891      -2.56102732      -2.89183157      -0.55834985
O       10.37961581      10.02648712       1.41297552      -0.03571638      -0.17722140      -2.05731673
O        8.99655560       4.52847235       5.60176612      -2.20871047       1.68385139      -0.47154582
O        4.86304227       7.05880455       8.03544136      -1.09840294      -0.35839963       3.64156565
O        3.63037778       6.22304454      11.02905780      -3.43189546      -0.39650621      -2.38489685
O        5.30309373       3.06647469       9.42935272       0.05184587       0.43582480      -0.58803304
O        1.69164972       8.68346704       2.10112998      -1.18785883      -0.81270544      -2.55449543
O        1.10813076       3.76959147       1.39307619      -0.92423249      -0.06060311       1.06257636
O        6.09430789       4.33595996       4.08440379       2.14737577      -2.93876412      -0.26848114
O        0.74870640       2.93551135       4.91917491      -1.49253142       0.32658471      -0.26786037
O        0.44695660       6.02426846       0.84207056      -3.64802283       4.14410485       0.54302102
O        9.98756915       2.01548168       2.01795729       0.68737301      -0.10255509      -2.28164941
O        6.00945954       0.51906500      10.97550074      -1.40088378      -3.56423995      -1.13276875
O        7.51112724       2.78339197       0.10624585       0.54609352       0.09838057       0.32866478
O        9.91206234       0.73365444       5.33438680      -1.25443254       1.01930362      -0.81523202
O        9.70765870       7.38209569       4.88910931       0.52297735      -3.53801629       0.50830147
O        9.59294680       4.02264314       3.09612021      -0.88047857       2.43216302      -0.35679606
O        0.00081206       0.60549682       9.31902024      -0.90541383      -2.94313562      -2.53161186
O        0.30882821       1.90322240      10.98983994      -3.46955536      -0.20605716      -1.06446026
O        2.25273142       7.93610020       7.75855901      -1.75956116       3.52293139       2.64825530
O        3.47265695       3.88475856       3.82226638      -1.43055415       0.40206207       0.78593739
O        8.31218576       0.19038655       0.68184502       0.93637522      -1.31125391       0.28625367
O        6.79205158       9.03895928       8.52828514      -2.04041298      -0.20879271      -0.34870363
O        8.22763486       8.89887655      10.59846227      -0.10081238      -1.82578771       0.96006062
O        7.43973826       4.28803279       8.31694583      -0.42317948      -1.84478758      -3.42115460
O        4.05770562       9.66499378       7.82018748      -1.00219201       1.91407751      -1.67248557
O        3.82718251       7.19110689       2.55810467       0.59848401      -0.44192002      -0.73983241
O        4.54738213       2.08545979       6.80544976       1.07007755      -0.20025880       0.98335971
O        9.92808786       3.21474846       7.09203841       2.03577552      -1.39424166      -0.11366254
O        6.76135253       6.16998031       9.95622788       0.31891927       2.14427568       0.79913990
O        3.10826791       4.92282302       8.69822710       1.15860248      -0.22442793       2.02255141
O        4.96010941       4.54376478       0.61104651       1.98634502      -1.98037817      -1.81900708
O        3.25106419       6.18831773       5.24746148      -1.28909696      -1.35357528      -0.96307558
O        0.96554753       0.23821364       6.73448909       0.34173617      -2.05588133       1.31205325
O        2.76970523       8.82952678       4.83144096       0.41103074       2.60579421      -2.13627651
O        2.90498402       0.57299171       8.33908941       0.55039661       0.22934347       1.17164527
O        7.95206452       2.05486026       6.77466507      -2.32783845      -0.83257689      -2.53770242
O        3.17568266       9.10835615      10.19563567      -4.45830025       1.38880727       0.57092274
O        9.22672127       7.84246168       1.74174216       1.37474889      -2.85950312       0.17318013
O        6.04834640      10.83441145       5.72362074       2.46174097      -0.65679497      -0.24057960
O        2.53676649       2.98320192      10.57299003       1.04826588       0.14281005      -0.51906609
O        5.22228325       5.48107144       6.38447379       2.20055877      -3.86544484      -0.63401811
O        0.24219986      10.10304225       3.66168174       0.10981314      -0.07755648       3.30461428
O       10.98548839       9.30253576      10.15372305       2.39305193      -3.95016338      -0.23515595
O        8.51381488       9.22458798       5.04685280      -0.34526662       4.50779191       3.53714671
O        9.24732159       2.38538687       9.75938726       1.48674610       0.29726751      -0.85730636
O        3.12631342       0.61828420       5.09102233      -0.42062947       0.32417799      -4.45843300
O        6.47270468       7.44724364       5.51359710      -1.35492337      -0.07683263      -2.74235769
O        8.12425861       1.96448354       3.46243849       0.36396657       1.89540137       2.86859710
O        7.66829569      10.37304113       3.01690819      -0.53529030       0.40026537      -1.32756469
O        0.59980650       5.73359917       3.36277909      -2.24985114       2.31964497       0.17072040
O        5.32806959       8.32857871       0.14350759       1.17265775       1.36208837      -0.73693931
O        3.53925220       1.94010726       1.77832857      -1.33849531      -1.08480432      -0.30417848
O        4.37742806      10.02202672       2.15775146       1.07864518       0.60158148      -0.04418561
O        5.96648815       2.21102695       2.15875990      -0.02459618       1.96064616       3.23102789
O        1.89027851       3.11150350       7.75295855      -3.78320309      -1.72196094      -0.13640006
O        8.33638954       4.77332943       0.88096653       2.17836674       3.71319516       2.11926754
O        8.14630655       0.10720397       8.64141036       1.19301419       0.80788681      -2.28138640
O        9.85079186       6.93465059       8.38579843      -1.43034502      -0.83673251      -2.82073369
O        7.48261501       6.32013101       3.07673537       3.46151308      -4.82196787      -2.68368677
O       11.09723507       4.09996957       9.93233044      -0.00899769       0.91034732       0.63636204
O        6.52194929       8.08880537       2.39383448       0.86967953       2.63195506      -2.21600890
O        0.94800841       7.24760496       5.84234408      -1.56860237       0.15492482       1.74775696
O        1.08361764       1.15503627       2.99217392       1.02493506      -1.08331905       0.60176941
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.65859771 stress="0.059902254086118295 0.004171131268076484 0.01568475533455993 0.004171131268076484 0.05409358951120204 0.009705187248479416 0.01568475533455993 0.009705187248479416 0.036520996730549725" free_energy=-2687.65859771 pbc="T T T" config_type=melt 
Hf       0.33061402       8.01458246       4.53934904      -0.10640067       1.62244312      -1.41181670
Hf       9.35306350       0.36117123       2.51867432       3.41309775       0.98142849       0.75861739
Hf       9.87741050       3.23489638       0.31387551      -2.42527643       8.59104035      -5.55417404
Hf       6.37892998       9.97758405       0.80318303      -6.84098085      -0.48450512       1.23484370
Hf       2.82679410      10.22630895       3.32949580       4.66642653       0.32900394      -0.78338552
Hf       6.94602977       3.81488452       6.35371654      -0.83380967       0.62673892       1.84899053
Hf      11.10112088       8.52490405       0.79246463      -0.65665279      -4.75548551      -1.15063085
Hf       4.72296830       5.27210456       9.89459075       4.12712106      -0.17056642       0.88291990
Hf       7.40267002       7.09738862       0.92420205       1.54869223      -4.61255101       0.94923041
Hf       7.65445655       1.84053540       8.80338965      -0.43534737       0.22907173      -1.37024584
Hf       6.63874561       9.31713831       4.19719244      -0.42422412      -3.57182475       1.39399169
Hf       9.58283308      11.00056134      10.24845664       3.62272302      -0.97920600      -3.70048234
Hf       2.08627052       4.87048633       4.35515375      -4.24626376       3.73006426       1.87919886
Hf       8.33911285       0.00817026       6.14045121      -0.81006323      -3.54597114       0.83312459
Hf       1.24027349       1.85283861       1.21062987       0.15594560      -0.20638472      -0.01333563
Hf       9.97571801       5.93990617       2.57171322       1.24956576       1.49215962      -4.17423539
Hf       9.98959625       3.07212591       4.76020894      -1.91932821      -0.20245960       0.92341177
Hf      10.43153275       6.06434615       6.61707875      -2.83276742       0.56619334      -0.46743849
Hf       0.95820743       1.01994297       5.19427630       1.86472911      -3.40119156       0.03785844
Hf       5.23983781       5.92430484       4.47928816      -0.86747308       1.58087430      -0.24288825
Hf       4.35433747       2.11025060       3.51748482      -0.10298208      -1.57999986      -2.34945700
Hf       3.34329662       7.78436303       1.24180676       0.46257756      -3.62062312      -1.27511682
Hf       2.98327668       6.22750671       7.19812521       2.06243923      -1.36531751       4.28768296
Hf       1.81266129       9.77478233       8.54864843      -0.46031955      -0.21276873      -1.20315439
Hf       4.67515477       8.57649188       9.16303249       0.69798814       0.75618618      -1.61970298
Hf       1.69540535       4.65946980       0.06578407      -5.13508925       4.21756257      -1.05844942
Hf       7.38837625       3.82135958       2.91617205      -1.17813922      -2.75939239      -0.52742764
Hf       4.18790822       0.21966919       6.74028270      -1.32604705      -7.66381080      -1.86258349
Hf       3.54837681       2.42902614       8.57437292      -3.79907953       0.77535998       1.83882143
Hf       7.66234547       7.46708099       9.15377771      -1.23732030      -0.20750371      -0.59065799
Hf       5.76906574       2.38522892       0.17423874       0.67930713       0.22916355       0.52239580
Hf       0.00118905       2.46384680       8.37618010      -0.58285662      -0.00033002       1.95547576
O        1.00814570       4.81791738       6.29655469      -0.32239180       3.91572533      -1.06678493
O       10.44718018      10.28941414       0.76910423      -1.46914670       3.77729119       2.47206038
O        8.64851109       4.84382248       5.73721818      -0.41126439      -2.86090600       0.41703476
O        4.74042179       6.84413158       8.18324662      -0.12472535      -2.10931541       1.89355871
O        2.34903182       6.57513103      10.81127442       4.16393749       0.20100862       2.91006310
O        4.88162537       3.19501185       9.74549903      -0.97075654       1.03245302      -0.15685174
O        1.89575112       9.04995493       1.31053296       0.91242301       0.19627168       2.65089208
O        0.76738081       3.70998156       1.76204036       0.43207788      -0.32424662      -2.34705208
O        6.07570034       3.60938826       4.53100239       0.82140172      -1.29082557      -2.63384308
O        0.89547001       2.96207700       4.50264245      -1.49297103      -0.19131750       0.83440632
O        0.02523277       6.33096138       0.97014532       0.18809733       0.53920559       2.62300974
O        9.72100146       1.75774858       1.24379698       0.26460791      -3.58393348       1.30496576
O        5.08020873       0.48968262      10.71332946       3.68155492       1.23567769       1.40750537
O        7.72669069       2.81908813      10.95638959      -1.55215349      -1.85571177      -0.82590867
O       10.28282746       0.44163305       5.59517755      -0.74245612       0.59184650      -0.52296123
O       10.13833387       6.21757604       4.55941710       1.02054186       1.47775643       1.40331654
O        9.74993476       3.77222237       2.91951548      -2.67623386       3.30696911      -0.32767181
O       11.09678300      10.72200378       8.55480604       0.63851323       1.33310941       1.76740604
O        0.51853751       1.65428368      10.42190609       0.10926469      -0.44250970       1.76775975
O        2.37855482       7.53926414       8.37201405      -1.90900864       2.90118498      -1.01954508
O        3.29224795       3.55070347       4.11140785       3.30348130      -1.00063277      -0.72925979
O        7.95564476      10.82733693       0.52024260       2.63249579       1.90045581      -0.32684112
O        6.64143471       9.11269547       8.66990870      -1.08742479      -1.44126964       2.37479736
O        8.71658728       7.83363130      10.79477962      -1.61534263       0.99902575       0.37563876
O        6.72227584       3.44672719       8.31462450       1.95282383       0.91075538      -0.96717403
O        4.34621241       9.36351877       7.52368792      -0.81546270       2.86452336      -2.49826314
O        3.68666448       6.59980099       2.80071384       0.44601260       1.00413223      -2.22248812
O        4.86718466       1.86243140       7.41785493       1.19690417       1.85683091      -2.49163523
O       10.02593630       2.71186627       6.74477753       0.15369785       0.47676503       0.83519210
O        6.76007518       5.80762571       9.90874067      -0.79836430       1.53356259      -1.00985824
O        3.02498137       4.72048358       8.66714429       1.40278183      -0.43180341       0.18441806
O        5.50495300       4.70931654       0.65845763      -2.07383308      -0.76839557      -1.38197091
O        3.32302930       6.19885075       5.29057804      -2.19235810      -0.88263463      -1.79762281
O        1.98074365      10.63988329       6.49668298       1.31174565       3.10904169       2.35386691
O        4.58131420       9.84439379       4.13467172      -4.45030913      -3.14779098       2.85843845
O        3.44332389       0.31779098       8.49157189      -2.54306038       3.02654220       0.40221302
O        7.36398375       1.79561256       6.61043487       1.25000646      -0.43744101       0.63911666
O        3.17296546       9.69304127       9.97437646      -0.22166208      -2.21723340       1.19912679
O        9.16185378       7.94975762       2.32398944       2.40130254      -3.60656710      -0.11714401
O        6.22252416      10.80847403       5.20041513       1.76101677       3.96741222       3.30878921
O        2.44921126       3.01393185      10.97254495       1.94265790      -1.77729214      -0.59178685
O        5.21243466       5.05623899       6.24024888       1.93429189      -0.93145272       0.99469178
O        1.54925476       9.74012283       4.62377120      -2.89833075      -3.02661220      -2.21731616
O       11.08975780       8.65919829      10.10451264       1.16643059       0.52708580      -1.42666390
O        8.26222483       8.98437546       5.88714007      -0.79396918       3.94727698      -1.72012468
O        9.59392392       1.84311998       9.52364324      -4.45908890       0.31783173       1.13856641
O        3.07380102       0.78190172       4.34448177       0.44239998       1.95702015       2.45949980
O        5.64013426       7.64865650       5.01425372       1.67458892      -0.12025498      -1.03147046
O        8.39395581       1.87006917       3.89739999       1.93984149       0.78137962       0.07256950
O        8.33811585      10.29028752       3.36953716      -2.94348920      -2.19746541       1.74041983
O        1.22712679       6.63513781       3.48004403      -0.81778568      -0.30825531       0.64418339
O        5.78281058       7.76793920      11.05534888      -2.54069778       2.64423589      -0.28716223
O        2.90720538       1.71983339       2.08988464       2.47809663      -0.31503674       0.84965923
O        4.78455911      10.50473601       2.35188653       2.39232149       0.79045150      -6.66590956
O        5.98447935       2.33165520       2.14061176      -0.15019427       0.80412288       1.90619958
O        1.49884809       2.86598275       7.48497311       5.46547335      -2.40257215      -0.44603725
O        8.89165452       5.10858956       0.44539412      -0.23139916      -0.63881280       4.31924499
O        8.37197995      10.95023898       8.36168362      -0.26501998       2.36754937      -0.02472377
O        8.85761226       6.87745219       7.92330038       4.02288029      -2.31636679      -3.19784250
O        6.75974918       5.59423575       2.97724747       1.15332555       0.56567145      -0.11309464
O        0.00632210       4.46400439       9.98165791       1.28810634      -2.70137593       0.18509847
O        6.66375278       8.37202560       2.16623373      -0.70318061       2.57295988       0.16146550
O        0.27225224       7.85530504       6.37820300      -0.28347097      -2.24670682       0.75663395
O        0.34875927       0.73874018       3.18566932      -0.71974357      -0.24579181      -1.03818070
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.36332068 stress="0.03988958459404328 0.007587977581354058 0.008236313043571282 0.007587977581354058 0.03843285075477741 -0.029273713560107394 0.008236313043571282 -0.029273713560107394 0.011190373706144644" free_energy=-2698.36332068 pbc="T T T" config_type=melt 
Hf       0.04439857       8.20905287       3.52911215      -1.96180395       2.17948909      -0.01693283
Hf       8.83416645       0.13877784       3.70242975      -1.02955805      -1.95193126       2.13111770
Hf       8.34269132       2.34366795       0.06372410       3.21773912       1.35184566      -1.58369019
Hf       6.52407902      10.15643714       0.40502875       2.45277210      -4.50648108       0.33375901
Hf       3.82237890       0.15601751       2.61465150      -1.81965128       1.13697647       2.20620179
Hf       6.99887040       3.58806484       7.48774185       0.03322056      -0.56187876       0.79614242
Hf       1.79651948       8.36958964      10.78477030      -1.01457544      -3.40226059      -0.93660691
Hf       4.57270509       6.10627610      10.19316394       0.09277001      -3.17962965       0.78500940
Hf       7.01382173       5.06998305       1.20313171      -0.11157700      -0.67949944       0.83203774
Hf       8.59034346       0.55022789       8.86069167      -2.68335314      -0.52154683      -5.94602589
Hf       7.13384219       8.56163586       4.02159716      -1.32834086      -6.07431697      -2.95206957
Hf      10.39481339       0.20267332       1.21965796       1.17412206       0.63960868      -0.69703100
Hf       1.40876316       5.84118969       1.94744725       0.34648695      -0.81945810      -0.56126584
Hf      10.70543533      10.00255324       6.61380840      -0.77653533      -0.28963136      -3.64278298
Hf       1.13319059       2.81664184       1.13832676       1.35151739       2.19845907       1.00109967
Hf       9.89085778       6.11031142       0.63378068      -1.71622487      -1.94592219      -3.51142463
Hf      10.15371605       3.49143399       4.16615062      -1.28445052       0.91841230      -0.00565367
Hf       9.70888107       6.32721830       6.95279140      -0.83515284      -2.23616481       1.28594791
Hf       2.44556248      10.84107833       5.12558587      -0.53032034      -0.24091169       0.02602381
Hf       4.29317629       5.89578684       5.94095704       2.54297845      -1.72927844      -0.26950040
Hf       3.23352551       3.12771762       4.46169561      -2.90909664       4.07933040       1.97329137
Hf       4.16663235       6.91734027       2.85854402       3.86834637      -0.55449846      -0.05517292
Hf       1.62921864       6.99978810       6.15108887      -4.54596851      -3.51645708       1.89300049
Hf       0.48226855       0.33341041       9.68908537       1.68124929       0.12910378      -2.11802468
Hf       3.92411493       9.61404529       8.96380313       0.79452024      -1.46811703      -3.65182796
Hf       0.51789939       5.00228040       9.33258780       2.37020590       1.51832020      -1.09001135
Hf       6.27817729       3.03658971       4.21988062       3.61715987       6.22701681       2.19694175
Hf       5.82362513       0.12046120       6.01831379       0.77401217       2.56659304       7.95770734
Hf       3.89505766       3.06718123       8.53139710      -0.62764133       2.07028024       1.98296571
Hf       7.58325252       7.11748933       9.71509832       1.66603369       2.10443945      -0.50525453
Hf       5.02925203       2.20477693       0.38024273      -3.54738123       1.18246112      -4.96542448
Hf       0.86502321       2.47123433       7.27928257      -2.71604024       0.52070941      -2.20887584
O        0.23926351       6.83714792       7.87516106       3.20904771      -0.04251828      -1.14531639
O       10.49198261      10.15440571       2.75244234       0.87272001      -0.28470479       1.91737428
O        8.28135309       3.40599206       4.80549954       0.79728436       0.36246914      -0.45377326
O        5.69821647       7.30919811       9.13077386       0.61314357       0.35587290      -1.12044228
O        3.29894970       7.57161375       9.56389798      -2.55080523       1.41265515      -0.23873131
O        4.75885084       3.87673502      10.42366383      -1.38370187       0.20412141      -0.31781519
O        2.10389261      10.27984313       3.32480004       1.97733688       0.87673046      -2.64463433
O        8.88397243       4.11353347       0.07251015      -0.36003747       4.50816766       1.94764278
O        4.99879690       3.93083090       5.54502968      -1.49625033       1.12598367      -1.91925822
O       10.34195176       4.98189256       2.28423675       2.03040605       0.00614688       1.74601029
O        0.67604485       6.58885499      10.49896983       1.80196278       5.80412185       2.83171992
O        1.05993202       0.91617940       0.85109576      -0.31271922      -2.03645638      -0.77989360
O        7.34879829       0.57321408      10.90843043      -1.73889540       1.16526191      -0.30120249
O       10.21476115       2.41892474       1.01890721       0.31868582      -2.47582064       0.87421387
O        9.25112831      10.92874329       5.75524848       0.94880998      -0.32466021      -2.96238536
O        0.19011098       3.67849821       5.66172803      -0.98740555      -1.32137501      -2.24412187
O        6.57591021       5.13971713       3.03052629       0.23973264      -2.47799034       2.06692048
O       10.39362845      10.42630328       8.30425653       0.29662372      -0.01321241       5.93349777
O        1.52990258       2.15046557       9.15091578      -0.38617858      -1.92384070      -0.25017712
O        3.32205518       7.66058250       5.81556072       1.59677578       0.20223077       0.97367421
O        2.15595306       4.05350447       2.58830422      -2.32972784       1.39285591      -0.50866556
O        4.83425980      10.89482099       1.13511883      -0.88723902       2.54341164       0.99225530
O        7.63416779       9.12608854      10.25332879      -0.35016419      -1.67970359      -0.00355409
O        9.63879922       5.93620552       9.67022558      -1.76456757       0.80794896      -0.03859394
O        7.93702755       2.44633045       9.14074407      -0.76506828       1.33082327      -0.57976671
O        4.40577957      10.68255821       7.38864760       0.44846279      -0.36164478      -0.93050038
O        2.89265204       7.33424072       1.08926586      -1.15786397      -0.35420308       0.24736963
O        6.33804101       2.14412547       6.13588885       0.40086891      -2.24241419      -0.70940640
O        9.92019073       1.56119931       7.71917043       3.11832629       0.56752211       0.01785447
O        6.59244212       5.66386454      10.56722530      -2.16337422       0.10991577      -3.48444384
O        2.51675886       4.62445408       9.29047436       1.62754330      -0.36034550      -0.75089642
O        6.70481747       3.11145873       0.57877744      -1.33813095       0.96864951       3.03170414
O        2.31148207       5.17285425       6.83574416       2.11101347       3.48993536      -3.11834435
O        1.39816338      11.09369503       6.57685889      -3.98624525       2.76821371       4.57991939
O        6.85441402      10.05198557       4.99762729       1.78268217       1.54684755      -0.51786083
O        5.01239956       1.64402101       9.45576942      -1.65950218       0.29702796       0.88904687
O        7.10371639      11.09777367       7.83831707      -1.26916370      -0.55417492      -2.12964560
O        2.08361085       9.96180512       9.35743503      -0.96248212       0.58297030       0.37938229
O       10.91835155       7.48632166       1.59641007       2.34074988       0.83218077       2.78548150
O        9.20406453       8.39790138       3.93338116      -0.29876039      -0.68331958       0.91269867
O        0.88386967       4.46473448       0.11295827      -0.49323228      -1.07279122       2.49201633
O        5.33935081       4.65898052       7.86347886      -1.21718188      -1.54719875       0.84976719
O        1.63603302       2.09707512       4.41136614       0.84820339      -2.88464819       0.31732807
O        0.39496690      10.02974491      10.98972242      -1.29593392      -2.40441823       1.92648995
O        9.05678576       7.90438838       7.60525348      -1.37286805       1.32942747      -0.62293008
O        9.62048147       0.72380707      10.43678799       4.24370187      -0.91666649       3.23887281
O        4.37003654      10.61567928       4.88143522      -1.02581617       1.26950619      -3.95239128
O        5.64098909       7.16481070       4.66252089      -0.09689633      -0.63660925       1.69316886
O        6.84936904       1.79574007       3.09117520       1.56690221      -5.20578324      -2.32441043
O       10.80854700       6.37356111       5.28764768       1.26884865       2.27219712      -1.59925616
O        2.03940111       7.28718326       3.41555963      -2.38673126      -1.29030483      -0.49612944
O        4.92168140       5.66533882       1.32818582      -1.21235549       2.17646808      -0.42818419
O        3.01433127       2.31569932       0.79240365       2.22714701      -1.08061280      -0.00886362
O        4.75881207       9.34894832      10.51075210       2.65409725       1.16607578       2.96136322
O        4.09742831       2.15641169       3.09429804       2.60479892      -2.32535682      -0.09254487
O        3.27270871       2.43804334       6.64918233      -1.56228792      -0.04799984       0.51306155
O        8.04918820       6.87462281       0.72329913       2.19702350      -0.27159441       0.82376973
O        8.06645808      10.13520869       2.05225114      -1.20213273       1.61653966       0.99893854
O        7.83575981       5.17406962       7.04270172       1.85562049       0.68260093       0.30279610
O        3.57147607       5.39121110       4.15848541       0.29113074       0.32418941      -0.05071964
O       10.98423726       4.02451529       7.84580878      -0.79607838      -0.29501091       0.93231492
O        5.69895933       8.35526622       2.67097852      -0.94045449       1.21733547      -1.92310511
O        1.09933082       9.16015535       5.41934001      -1.45721138      -2.77034340      -1.27722069
O        9.87895698       1.66016638       3.33425121       0.37235087      -0.57574394       0.06486141
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.90367463 stress="0.017992612010282558 -0.002756147314017778 -0.02475578417203178 -0.002756147314017778 0.051979260924689186 0.017332919348263656 -0.02475578417203178 0.017332919348263656 0.040009763391749026" free_energy=-2690.90367463 pbc="T T T" config_type=melt 
Hf      10.88726197       8.45628437       3.75192028       2.07760505      -0.30945710      -4.23235475
Hf       7.72707778      10.75914600       4.21183876       3.65685521       3.20260606      -0.51036880
Hf       8.61152792       2.49223007       0.11186097      -4.38428412      -0.03502701      -1.73579033
Hf       6.98584299       9.60463466       0.37234870       3.04609728       0.58791215      -0.24676339
Hf       4.53770326       0.68084313       3.11633410      -0.40525380      -0.03614459      -3.84353735
Hf       7.41582372       3.63012897       7.26958138      -0.89285028      -3.70587644       1.13980470
Hf       1.96370269       8.98878120       0.04399982       4.67775969      -4.66722173       3.31143514
Hf       4.55662270       6.41392826      10.28575759       0.63928896       2.18416020      -1.58922040
Hf       6.87740399       5.33201682       0.99265312       4.18417103      -1.28073718       0.51002285
Hf       8.31999548       0.55982234       8.65032592      -2.87149828       1.53496786       1.91533925
Hf       7.23825454       8.03304583       4.16848062       0.41736470      -0.32303721       1.45429259
Hf      10.15044748       0.13558791       1.70697237       0.63156481       0.75215845      -1.31969813
Hf       1.54031153       6.23486702       1.90414342      -8.68676773       0.21702200      -6.19067407
Hf       9.97310278       9.78648696       6.70252779      -0.75527426      -0.64415896       1.21759845
Hf       1.44891426       2.52105953       0.59426836       1.00442057       1.18944892       1.93902363
Hf       9.97726038       6.25524320       0.05836467      -0.98200961      -1.08084764       1.96041928
Hf       9.98880318       2.96781386       3.45812382       3.15222189      -0.13428682       2.66216956
Hf       9.60435331       6.01759448       6.95777517       3.21393141       1.67199770       1.54624923
Hf       2.76821772      10.28056866       5.40507668      -3.73307455       0.60030694      -1.53963742
Hf       5.26610790       5.89037743       6.34739099      -3.24800155       1.16409885      -1.75739565
Hf       2.32341285       3.28235582       4.59074715       0.36303698       0.07472152      -0.87933086
Hf       4.21063838       6.78815011       2.65239397      -1.27736474      -2.55145018       1.73606100
Hf       1.64448197       6.79894538       6.20424595       1.54703611      -1.62692173      -0.37335011
Hf       0.11427438       0.06208831       9.25525704       0.25606596      -0.61459169       4.48785540
Hf       4.24828455       9.93140963       9.38203246      -3.10281906       1.88640925       1.55887258
Hf       1.23502425       5.45724531       9.23646223      -4.07632272       2.85710121       1.70144916
Hf       6.55856469       3.29545765       3.98637341      -4.28803630       0.19708764      -1.98883713
Hf       5.33548222       0.20005031       6.80092128       1.61027563       3.17065258       1.26433926
Hf       3.55886985       3.79858176       8.72467735       0.53748854      -3.40738073      -1.98713690
Hf       7.42272385       7.18331150       8.94928777       3.17403529       1.74596532       0.87908114
Hf       5.13146723       1.79896666      10.98394902       2.17880150       1.38649441      -0.77118326
Hf       0.59619360       2.33336374       7.05473069       0.87940847       2.43696655      -3.81500158
O        1.11539344       7.14616350       8.07006143      -0.17851645      -1.46609153      -1.48499880
O        0.30218521      10.10739135       2.54558831      -0.15077322      -2.60690577       2.35272150
O        8.04859318       2.79704484       5.02980173       1.03210011       2.13246852       1.72144443
O        5.69743896       6.88214007       8.07340964      -1.00504790       0.89710982       0.75393935
O        3.34726040       8.15632564       9.80340618      -0.27071694       0.83677319      -0.58934580
O        4.71851602       4.24040486      10.04064659       1.91154910       1.14587196       3.89746038
O        3.07122210      10.21412614       3.28039414       0.25382249       0.70749373       2.03366674
O        8.83057809       4.30793923       0.02616201       0.84826431       4.37058472       1.50016786
O        5.09426358       3.97856647       5.08948285       1.84524940      -0.24230593      -0.04220768
O        9.87823922       4.72161920       3.78169320      -2.60286663       1.41663142      -1.27695582
O        1.14626543       6.65562440      11.01382557      -0.53208122       1.08640926      -3.39052195
O        0.60314872       0.81977814       0.16079447       2.23101215       0.34196815       0.83589714
O        7.03562576       0.49585388      10.23783265       0.42917290      -0.86710540       0.83037727
O        9.74104074       2.20716157       1.64288672       1.07965858       1.31322526      -0.89596402
O        8.43928174       0.18194194       5.88202245       2.52000352      -0.95079220       3.21004649
O        0.44133293       3.43930401       4.91262277      -0.96232327      -1.98242761       6.29262649
O        6.21049508       4.93019055       2.82626717       0.71094997      -0.03987500      -0.22458327
O        9.72642875      10.08202451       9.04282532      -1.69933972       0.52292500      -3.14085016
O        1.54499552       3.64589103      10.06690202       2.90974802      -1.30734047      -2.86969703
O        3.48668603       7.34126747       5.95828101       0.90037332       1.89891758      -0.19824083
O        1.12354671       3.12922156       2.97885494       1.09367869      -1.71790406      -3.94947905
O        5.36826523       0.51158206       1.20463277       0.23282720      -3.35543596       2.50904765
O        8.07749738       8.51629505      10.29226708      -1.53522493       0.42094366      -2.13740084
O        9.51400780       5.89854314       9.15003918      -0.66986660       2.17781776       0.21025010
O        8.22199586       2.57389127       8.97912844      -0.38133711       1.56249251      -1.52728495
O        3.93017490      10.07294333       7.42695521      -1.02651387       0.67437337      -1.99794532
O        3.21906502       7.15420581       1.05346652      -1.20325851       1.92642542      -0.47985460
O        6.36456657       2.08103461       7.35907629      -0.60404302      -2.28761371      -2.01941298
O       10.29309713       1.22176747       7.92515542      -0.73527340       1.49634456      -0.83514474
O        6.93298359       5.77756633      10.21274394      -2.99722742       1.09294255      -2.71495698
O        3.17140787       5.79270737       9.05469623      -1.09564504      -2.30140526      -1.47129907
O        6.55739019       2.99911082       0.84164082       1.28380081       0.91028336      -0.65094933
O        2.76395071       5.04332609       6.00093217      -0.86114008       0.98243080      -1.40166807
O        0.89929606      10.68646446       7.53900867       0.20343293      -0.46087749      -0.48308666
O        6.70757544       9.54224690       5.45865962      -1.20407556      -1.84080554      -2.62512793
O        4.26231429       1.36044612       9.23612523       0.39392276      -0.48128722      -2.30025847
O        6.59965059      10.60726399       7.83734017       2.44336118      -1.55131070       2.17091819
O        3.13148880      10.49002149       0.01624078       0.83446579      -0.12360468      -3.11723473
O       10.90082242       7.28419893       2.13181837      -2.19710284      -0.01313336       0.25647111
O        9.09888665       9.12673665       4.44199743      -0.02655789      -1.80267201      -0.09267007
O        0.44143789       4.70066677       0.69855997      -1.93146358      -0.61113675       1.17781109
O        5.65972803       4.41002637       7.49151503      -1.14373349      -0.71205877       2.25533230
O        1.86118537       1.15680001       5.46406547       0.85525060      -0.08573486       0.40174060
O        0.25835145       8.97552442      10.90684119      -4.98792683       2.62404618      -2.43942351
O        9.05485274       8.07928856       7.62112150       0.53380847      -0.81247989      -2.77194361
O        9.72931911       1.17325006      10.43091341      -0.87738128      -1.89462359      -2.45216731
O        4.39305761      11.05824035       5.01604667       3.07922898       1.78226815       1.20904703
O        6.00548287       6.62320115       4.64542184      -0.59865293       1.49105685      -0.81034528
O        6.70141983       1.07705540       3.42410688      -3.51964826       1.37435840       0.97692394
O       10.82892440       6.50583213       5.44102530      -0.56683109       0.93608863       1.09389971
O        1.89830616       7.37419189       3.35608556       1.15860602       3.12854670       3.96932668
O        5.36099178       6.65181501       1.03101782       1.25799371      -0.57337951       0.20611698
O        3.33832107       1.88966594       0.37769291      -4.11087118       2.60835272       1.55694416
O        5.63239541       8.97964860      10.05355005       2.68346896      -1.87190439       1.64443366
O        4.00838792       2.51706353       2.98543595      -0.21089964      -1.57639983       2.48420285
O        2.27484934       3.25793655       7.21458591      -0.34611742      -2.55527974       1.30851000
O        8.17543757       7.08923646       0.83729439       1.53333878      -4.83100945       1.98878623
O        8.73727679      10.15727319       1.14273895      -1.25946988       0.47833165      -0.00007765
O        7.67214796       5.75764179       6.57175527       0.93839353      -1.06321275       0.70666093
O        2.85730210       5.30588213       2.58468521       8.37839995      -4.47546553       3.90695530
O       11.04961602       4.52377259       7.86452540      -0.15596958      -0.96331345      -1.94502475
O        7.09742050       8.79872932       2.44690503      -2.29727458       0.75375197       1.37468334
O        0.31055929       9.08830597       5.60794360       1.89151543       0.05376311       0.02292566
O        9.33461079       0.85316129       3.42026450      -0.06609842      -2.16304318       0.97305300
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.45245664 stress="0.058698912129326215 -0.012242391971870173 0.0090346154987409 -0.012242391971870173 0.029963567285128122 0.005573502074659659 0.0090346154987409 0.005573502074659659 0.0441529736307584" free_energy=-2694.45245664 pbc="T T T" config_type=melt 
Hf      10.84774487       7.66377354       3.04354482       0.30073564      -0.62843333       0.39219458
Hf       7.97484366      10.73003497       4.46868060      -0.23608242       1.30516882      -1.32738033
Hf       8.49604061       2.78643429      10.78720049      -1.91591625      -0.38836379       0.92897821
Hf       7.23845136       9.93892034       1.27585924       0.36671080       0.35354242       0.30903473
Hf       4.62435834       0.03130651       4.03953460       0.45770769      -4.72330738      -0.01855885
Hf       7.15429711       3.48723362       7.08799899       0.49901700       4.49398581       0.63575940
Hf       2.21176270       8.97122264       0.83685864      -1.26406021       0.22462263      -0.42640167
Hf       5.14540223       7.20989682      10.29395773      -1.44827731      -3.09320522      -3.29704128
Hf       5.96646516       4.60941390       1.18232480       5.97262587      -2.20726413      -5.39266155
Hf       8.56723832       1.04611198       7.88278184       4.81043412       0.45099270       0.61101360
Hf       7.79052641       7.72677010       3.94341280      -3.52823160      -1.32330235       0.23726506
Hf       0.07130445       0.55983289       1.74014381      -2.44593592       0.58237675       1.72445899
Hf       0.82126187       5.85021244       0.79018039      -0.92916745       0.01411736       2.82208454
Hf      10.13262378       9.21165754       6.66919507       5.57655302       3.41394297       1.41951809
Hf       1.68047569       3.08353253       0.47899253      -1.80962724      -0.59456059      -0.66727141
Hf       8.76421999       6.91919543       0.18998646      -0.46748719      -0.06269857      -1.40544271
Hf       9.04970957       2.93861320       2.87189066       2.59225140      -2.92103547      -0.74516242
Hf       9.85100390       6.09886825       7.34512552       3.92221771       1.05550047       2.33746932
Hf       2.03728093      10.30139213       5.92768426       0.87325227       0.22989377       0.14524509
Hf       5.33572058       6.02466722       6.46156841      -0.20767393       0.80323638       1.30080551
Hf       2.72900220       3.37484639       3.54740191       1.75581416      -0.55035674      -4.27140649
Hf       3.55940467       6.13533170       2.68470870       1.12335270       4.34886742       1.62048914
Hf       2.06415804       5.53722863       6.13959660      -5.06536762       2.11117060      -2.23044063
Hf       0.48400507      11.07866140       9.66340853      -1.92581235      -1.99206503      -4.03293634
Hf       4.42526304      10.31154317       9.80557068      -3.67004121      -2.21669370       0.71183924
Hf       1.06386781       5.98103517       9.11115976       0.02911289      -0.42531525      -5.02017508
Hf       6.20766769       2.67042449       3.97666188      -0.01448532      -0.17756131      -0.42988687
Hf       5.14781931       0.54265531       7.42638918      -3.02176859       0.76381803      -3.56155258
Hf       3.96253506       3.50641198       9.09742914      -0.90207573       2.06917888      -0.98515572
Hf       7.33259549       9.03209136       8.43758608       3.61379168      -6.70894723       1.14002125
Hf       5.17064877       1.53494955       0.39630668       3.06743361      -1.10864688      -0.56568576
Hf       1.28770871       2.31773653       6.55194402      -3.04406811      -2.36856908       5.40907307
O        0.69529618       6.95231134       7.12582198       0.50855284      -0.58212780       0.05100724
O        1.37344388       9.26975674       2.63982363      -0.75404577      -1.87393659      -2.03090851
O        8.46611952       2.21466539       4.54482621      -4.18941169       2.11836320      -0.14649715
O        6.38783433       6.97590010       8.26945874      -0.98493050       3.54332495       2.09389099
O        3.56180564       8.50594107       9.99126858       0.02424197       0.08620108       1.30392410
O        4.32991698       5.49260324       9.67090779      -0.66536786       0.99873670       1.69004505
O        3.40193487       9.62758053       4.56041165      -0.10160488       2.00940987       0.21184738
O        8.18976888       4.52003029       0.90951075      -0.18012778      -1.03039428      -0.65472238
O        6.09034188       4.10683949       5.41053907       0.53948038       0.05979341      -0.46060022
O        6.97335584       2.59105796       2.04429503      -0.15354779       2.25775126       1.07496134
O        0.88531252       7.27591359      10.43339880       1.98641764       0.77312390       0.08088076
O        1.04171079       1.55310103      10.56858206      -2.16206841      -0.60610090       0.14657047
O        7.12512366       0.75834006      10.91104533      -0.70795456       1.92357765       1.40842457
O        9.95060920       2.13557267       1.10472613      -1.94881525      -0.90007835      -0.69647438
O        8.63318589      10.63110956       6.50726643       1.34457719      -0.20605590       1.41500478
O        1.65142420       3.34648611       4.91977382      -3.04126963       1.42522763       2.99801444
O        5.07152498       4.63912528       2.77155938      -2.63623348      -0.45513973       3.01711436
O       11.10170946       9.16312313       8.38413044      -0.85754680       2.05652782      -0.84358471
O        1.78130446       4.31725922       9.91060760       0.77081743       0.28170774       1.66828090
O        3.56423871       6.75915205       6.21269323       2.71799286       2.24790476       0.19153225
O        1.63118431       1.74376071       2.13343405      -0.55333554       0.86463623       0.55462057
O        5.23896666      10.87643026       1.64700512      -0.66972518       2.13485099      -1.96183660
O        8.90184311       8.47329534      10.15476281      -3.43693471      -0.69009234      -2.01984060
O       10.21569684       5.76761311       9.34959844      -0.90265199       0.71049030      -0.80209197
O        8.21309529       3.18783381       8.81715281       0.04654448      -2.38019892       2.01901160
O        3.58877916      10.47490489       7.90970449       1.43242123      -0.61689275       1.64009369
O        2.49724817       6.74333490       1.08163686       4.09865128       4.25216569       0.40949366
O        6.72792006       1.61651845       6.90502873       1.66965562       0.71948638       0.41384866
O       10.02248335       1.95407892       7.07116907      -1.77914510      -0.64573690       0.72286617
O        6.34138756       6.29206453       0.45276898       0.07229129       1.52509333      -0.57815715
O        2.97501778       4.83217250       7.43035296       2.18578315      -3.65175559       4.66246191
O        5.90327789       3.52544316      10.65828257      -0.04769090      -1.73619870       1.51530918
O        3.05693922       5.26634904       4.42674343       0.98112906      -1.23205709      -2.71779356
O        0.90935202       0.51306101       7.49414681       0.27457400      -1.89650080       1.78492752
O        6.49541685      10.61858342       5.58891753      -2.86593586      -1.13783371       1.17787793
O        4.95083863       1.59221614       9.36985021      -0.81481910      -1.77112911      -0.19751026
O        6.29279217      10.54549580       8.65213487      -0.25031967       0.52149157      -0.85865320
O        2.87150512      11.01111747      10.89168060       2.48226485      -2.31413867      -0.08762004
O       10.46569631       7.19135436       1.06543573      -0.47337667       0.93141936       3.16750295
O        9.37063061       8.76546424       4.19618367      -1.12590822       2.71764557       0.53941407
O       10.85857169       4.31795943       0.70167993       0.71542719      -1.91107177      -0.34668604
O        5.49240498       4.25195343       7.90290299       1.34810457      -1.21504552      -1.12533584
O        1.65474753       0.89382056       5.22607998      -0.07521396       0.26607668      -1.16551919
O        0.58976098      10.02960707       0.36615533      -0.23636843       0.90045296      -0.90576732
O        8.77343079       8.00459447       6.84894352      -2.18574578      -3.14381207       2.20634952
O        9.33666521       0.15869539       9.65874009       1.80870083       2.06051261      -2.41692949
O        4.07995283       0.63558829       5.72350722       1.22619770       0.52862490       3.81451423
O        6.65545445       7.18588020       5.71998507       0.01307032      -0.35561891      -2.90941548
O        6.55925157       0.68474849       3.52755500      -0.45797358       2.58471221       1.02591625
O        9.19021017       6.44909125       3.69669867       1.02292587      -0.99003840      -1.10526822
O        0.84778743       5.95015596       2.89551363      -1.66510348       3.74380574       1.26187145
O        4.64446272       7.82328877       2.93878580      -2.29060736      -4.11569208      -1.62701384
O        3.58464654       2.62528250       0.52257826       1.09874721       0.54738787      -0.84483594
O        5.91392121       8.99755915      10.64396925       2.13139089       1.74174117      -0.58482587
O        4.21086975       2.16730470       4.09961458       1.73528101       0.80689004      -2.62553496
O        2.58484516       2.28147779       8.17989697       1.61580027       1.56919075      -1.32548192
O        7.91072870       7.93975608       1.50665536      -0.42416730       0.74625858       1.98971398
O        9.04035482      10.49929283       1.74647058      -0.61240438       0.43494752       0.54766000
O        8.65128294       4.93328440       6.87687005      -5.22659644      -4.07934926      -1.97057305
O        2.33781503       4.50434455       1.74385568       0.98392236      -1.39150817       1.38726032
O        0.24114910       4.53796028       7.17791909       1.04678405       0.29520211      -0.96140532
O        6.66609667       9.40278284       3.22914409       3.22220625       0.02378384       0.68459753
O        0.40591735       9.31330060       5.28080831       1.37481169      -0.11810916       0.44159932
O       10.17774144       1.31244187       3.46442193       0.93325048      -0.09199190      -2.71561606
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.88140802 stress="0.028151454636430057 -0.008102428472285445 0.00412797267425961 -0.008102428472285445 0.04305655441754903 0.013769391266603608 0.00412797267425961 0.013769391266603608 0.022221380631695212" free_energy=-2689.88140802 pbc="T T T" config_type=melt 
Hf      10.74416513       7.66646931       3.11973096       0.08657462       4.03012385       0.99123900
Hf       7.84268860      10.81561097       4.47507380      -1.48363966      -0.72080780      -0.10856565
Hf       8.43516789       2.63282308      10.73524667      -0.03883710      -1.59442978       6.90913227
Hf       7.17888343       9.91951506       1.28479424       0.29120699       1.87157751       1.54697519
Hf       4.52618112      10.84161937       4.00216434       2.39827702       1.85181479       0.19108155
Hf       7.15860534       3.56102490       7.18235927       1.30695585       0.00688306      -2.55673392
Hf       2.34556998       9.15100075       0.68737006      -3.63184278       0.63191815       2.74958560
Hf       5.16344807       7.22150693      10.28282602      -2.52825321       0.70051259      -0.76026074
Hf       6.04138051       4.52991809       1.25074754      -1.55061542       0.12532046      -0.04093136
Hf       8.82084091       1.13835908       7.85239035       1.42154470      -0.57035200      -3.17494610
Hf       7.72945376       7.52025496       3.94547433       1.68446180       2.31634274      -2.80779080
Hf      11.03671012       0.51745043       1.75471770      -2.52606951      -0.89203821       1.78393735
Hf       0.77038736       5.78135862       0.82392209       2.59715091       3.53416129       3.80728211
Hf      10.28685267       9.24984241       6.78645812       0.27474212      -0.79379648      -1.83748610
Hf       1.73413049       3.04230446       0.51840933       1.01546007      -1.35695184      -0.18005823
Hf       8.68642883       6.86468402       0.29767983       0.07255391       3.32675195       0.57916985
Hf       8.96360830       3.07123021       2.93636750       2.49812826      -1.65378140      -1.65822134
Hf       9.73417238       6.20812853       7.51070305      -7.23449636      -0.55879496      -2.64215071
Hf       2.11921970      10.31440066       5.90237308       1.26870239       1.92992238      -1.55274634
Hf       5.55138544       6.00659427       6.30834729      -0.29160102      -1.20369704       0.87167746
Hf       2.81207103       3.20466962       3.38453103       2.01800903       0.11140074      -0.33730369
Hf       3.62099059       6.25664784       2.71464945      -2.27574716      -1.22150199      -1.17020227
Hf       2.00823144       5.38946680       6.14996835       3.02042711      -0.34827290      -1.36979103
Hf       0.49274437      10.97473866       9.61120802       0.73530422       0.71086788      -2.52615998
Hf       4.32056689      10.20429821       9.87499987       2.99240457       0.48639442      -2.26433332
Hf       0.93700387       5.99585887       8.94258590       4.58934716       0.74590370       4.50059051
Hf       6.31412858       2.67552989       3.99130664      -7.39261730       0.82862206      -0.34265218
Hf       5.27207279       0.60995677       7.29527288      -2.90856644       1.52354999      -0.49158876
Hf       3.96941286       3.68883342       9.16623020       0.95991333      -0.00539882      -2.14068578
Hf       7.23616746       8.96806959       8.29345248       5.16940525       1.17449683       2.82924009
Hf       5.12115124       1.61655766       0.25026871       1.26160999      -1.63919076       0.43475634
Hf       1.43972856       2.40799152       6.65372592       0.34562384      -4.04173388       3.21386910
O        0.41308139       6.63058901       6.97059988       0.83819035      -0.27213031      -0.56717346
O        1.13833886       9.16347890       2.29347110      -1.16903450      -0.43605937       1.16028162
O        8.00646729       2.62932981       4.68798736       6.55261573       0.62914980      -2.14077439
O        6.19098206       7.56333974       8.12265870      -4.10125156      -4.36506687       0.61521570
O        3.52033420       8.41478072      10.42114523       3.94648513       2.24986492      -4.96456132
O        4.06958353       5.82934288       9.75414224       2.23750138      -0.54842382       0.60156594
O        3.11053949       9.57358373       4.28920962      -0.17943977       1.65215619       1.40553883
O        8.08869452       4.54076490       1.19328912       0.66413430       2.04494571      -3.20205223
O        6.08312152       4.01586386       5.51308838      -0.84275793       0.60219141      -0.79375216
O        7.00295770       2.94856631       2.17143710       0.45499817       0.01970090       0.95255030
O        1.06102521       7.26689172      10.42985443      -0.97218640      -1.95723245      -1.64123245
O        1.28124999       1.65668344      10.20651591      -0.27658109       1.78825003       3.21367948
O        7.38652043       1.20918280       0.34633275      -1.11233423       0.99370955      -1.93545532
O        9.73673463       1.96469125       1.14670340       0.12452981       0.54763709      -1.38123574
O        8.59518917      10.61072794       6.54553883       1.48231283      -1.13919577       0.72754656
O        1.79982159       3.51847982       5.08045088      -0.66264447      -1.75056255       1.92976617
O        5.05706604       4.44606185       3.24766011       0.30502919       0.93722262      -3.84913161
O        0.23608424       8.87200088       8.33236822      -1.03756689       1.78163428      -0.96804916
O        1.88765406       4.90316538      10.45510230      -2.02028800      -2.72163815      -0.24522794
O        3.75830848       6.57839294       6.28742841      -1.40435884      -1.24295132       0.01603838
O        1.97766357       1.68489398       2.14686289      -2.68437817       1.89981463      -1.11657694
O        5.13163595       0.07733876       1.41590299       1.68025307      -2.32020960       1.04436795
O        8.58704024       8.31793717       9.81793487      -1.74134158      -1.49407367       1.47621608
O        9.88133308       6.16853102       9.44818874       1.13569232      -1.92575565      -1.07980216
O        8.04508169       2.50795803       8.97100327      -2.74519903       2.09004041      -1.19270422
O        3.67602560      10.26649604       8.08730765      -0.85399343      -0.19193122      -1.01613484
O        2.96465003       7.35078829       0.94347937      -0.50199884      -4.40758348       5.69190680
O        7.07446375       1.59310562       6.62398977      -1.50406231       0.87575503       2.32664771
O        9.71752751       2.62452364       7.22186026       0.31911831      -0.06448205      -1.05057883
O        5.95931334       6.69924623       0.87138019       0.56579005      -4.02270210      -0.53930939
O        2.87641825       4.72182291       8.07816916      -1.94830227       3.43648498      -3.09445453
O        5.52870482       3.54120932      10.49824740       4.96552061       2.09878188       1.74366891
O        2.64369755       5.17982247       4.15864525       1.60611273       2.79232691       1.11627948
O        0.69789020       0.66158758       7.96117158       2.13745418       1.00166652      -7.40087242
O        5.89976651      10.89775090       5.45219800       3.16056055      -1.78849257       0.16301009
O        4.88417374       1.31467501       9.44873034       0.31719348      -0.37154937       0.84515421
O        6.18867894      10.57611465       8.52383152       1.38205517      -0.71363031      -0.77321233
O        3.19518968      11.00283358       0.02442415      -1.87548245      -0.52086738       0.44014533
O       10.31098714       7.34486971       1.25479296      -0.88247505      -1.27624660      -3.28984531
O        9.21694976       8.93330268       4.42755449      -1.22389411      -1.20882449      -0.00804454
O       10.77253207       4.25115092       1.01200308       1.19950829      -0.81053812      -0.77156297
O        5.40486542       4.19692876       7.64898105      -0.07209037       0.43821175       3.29339580
O        1.45425636       0.96196440       5.12901294       0.48547802      -1.77983071       2.03873351
O        0.63439969      10.03534670       0.07772130      -0.14666836      -0.86690118       3.27466350
O        8.57582011       7.80721738       7.03682769       3.64152722       0.36182964       0.49792257
O        9.84859682       0.44521551       9.30826928      -3.07571303      -0.00853280       2.49050282
O        3.90641397       0.41968840       5.94655305      -3.27680073      -0.23627984      -2.23821474
O        6.41757026       7.27604666       5.23249605       0.03179447      -0.18734506       1.04419694
O        6.67274022       0.76823930       3.30345375       1.96813145      -0.42362280       1.10178829
O        9.23627629       6.18715323       3.34230862      -2.24312977       1.05647227       1.61620265
O        0.59957580       6.17234708       2.98810373       2.60432494      -1.30723412      -0.91154287
O        4.68150375       7.45540713       3.34126863       2.59629685       2.55561012       1.27469691
O        3.97319971       3.06881491       0.87536063      -2.62058599      -0.72536982       0.04091324
O        6.25114901       9.33768221      10.58367023      -0.74433472      -1.03243734       0.38016197
O        4.49673854       1.90646420       3.48165538      -2.86414269      -0.78888221       1.46405579
O        3.24036510       2.16997559       7.94766010      -1.14467789       1.33941979      -1.89723347
O        7.78480022       8.02069486       1.79524079       0.90384364      -0.67797137      -1.47290222
O        9.00031889      10.56173813       1.75205382       0.15397351      -0.31937987      -0.08943312
O        7.99392505       5.19919410       6.38458320       2.20933186       0.63066422       3.36834693
O        2.47676814       4.60344435       1.87954555      -2.67243392      -1.85753973      -1.57831427
O        0.89945023       4.17206053       7.36931963      -3.00129045       0.96236510      -0.13066544
O        6.78667172       9.45777331       3.54306758       0.19149932      -0.42240635      -1.04136696
O        0.61267875       9.01379360       5.34198070      -0.86370663       0.92359371       2.19797660
O       10.40963020       1.37260261       3.35225651      -1.54162863       1.16856443       0.38235213
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.20596178 stress="0.04292182003982966 -0.0003635059658461345 -0.012726939530436071 -0.0003635059658461345 0.04056718520055939 0.01777744048329581 -0.012726939530436071 0.01777744048329581 0.03045227552729997" free_energy=-2689.20596178 pbc="T T T" config_type=melt 
Hf      10.64003546       7.79387951       3.24303310       0.27680879       0.27807320       0.02756117
Hf       7.68773207      10.86746116       4.53013180      -0.80992538      -2.40207521      -1.07391214
Hf       8.38753152       2.48049511      10.82311524      -1.66806926      -0.14244137      -1.43194642
Hf       7.10980957       9.96407136       1.37217486       1.20039625       0.36225873      -0.23932661
Hf       4.54110701      10.49803636       3.90918460      -0.40353418       0.13746563      -1.94020913
Hf       7.24142137       3.68411033       7.24316045       0.24868117      -4.28371774      -0.38727085
Hf       2.35857529       9.30929294       0.61882124      -4.03427040      -4.12740936       2.77326810
Hf       5.18419323       7.21784860      10.23472724       1.42092226      -0.12316702      -0.21051994
Hf       6.10527344       4.48016764       1.32348317      -0.49396243      -4.48828920      -3.78103041
Hf       9.18009300       1.27996597       7.69118725      -1.96261011       2.50431029       2.97308213
Hf       7.66015442       7.35968519       3.82655206      -1.60649640       3.46413855      -0.92264186
Hf      10.74843903       0.42323777       1.84520217       0.34971229       0.85263251       0.99249395
Hf       0.77270924       5.82220716       1.03371858       0.17340126      -1.60939444      -0.86045763
Hf      10.48287755       9.29556565       6.86084709       3.56710968       1.73692485      -3.08394598
Hf       1.78454571       2.96627137       0.58452462      -3.94911399      -0.87534422      -4.08768192
Hf       8.53436044       6.86113399       0.40644361       2.05794853      -3.05366124      -3.19346092
Hf       9.05181764       3.21755908       2.93215691       4.38031271       4.20606957      -1.01850216
Hf       9.39012119       6.21463758       7.59128605       3.43271212       0.64831738       2.82212487
Hf       2.19218081      10.36158185       5.89101277      -1.52348758       1.88536634      -2.59076977
Hf       5.78190166       5.95394769       6.20308278      -6.72492617       1.36824598       0.84574508
Hf       2.93981168       3.02217687       3.14505037      -1.12199594      -0.22414448       3.31244046
Hf       3.72760354       6.39724429       2.79648470       0.74726304      -3.55794239       2.12687362
Hf       2.01807281       5.23326179       6.12340414       1.93380212       0.81157987      -3.36021869
Hf       0.52683950      10.87909304       9.41223790      -1.33471501       9.36800363       5.25052486
Hf       4.30162668      10.17133526       9.83244768       2.83695796       0.57203607      -3.89367291
Hf       0.93620047       6.00407645       8.84001971       0.04997406      -0.18439053       5.44529238
Hf       6.21829113       2.69782086       4.01656418      -0.55767897       1.92872964      -1.29033725
Hf       5.27973245       0.74464720       7.09402197      -1.52081667      -0.34307478       1.55631770
Hf       3.98687324       3.97148006       9.17828072       0.57148359       1.99979144      -2.64168330
Hf       7.23754267       8.79615985       8.19748896      -4.69762250       0.14558663       2.82163538
Hf       5.12441470       1.71309076       0.08303141      -3.89508923       2.10615642      -0.23247142
Hf       1.62290453       2.34594497       6.95117738       0.98156766      -2.13893203      -3.33004932
O        0.14452303       6.31056544       6.71133207      -0.77822729      -0.13994567       2.20987466
O        0.50920774       8.96506948       2.32071120       1.65535359       3.17080136      -0.55583365
O        8.46942930       3.31405975       4.62486106      -2.95678665      -0.19583844       2.56679467
O        5.26740769       7.63952767       8.30605581       3.79882392       0.80164768      -0.38981982
O        3.56876797       8.37010858      10.12066334      -0.68082826       1.72838821       2.70819083
O        4.29837455       5.58962241      10.05164335      -0.27552209      -0.53876985       0.50877854
O        2.68520254       9.58393027       3.96912852       3.90082834       2.72361038       1.64713557
O        8.14875929       4.97331044       0.35275938      -0.42924405      -1.91557015       1.34097675
O        5.87353652       4.01227806       5.44702140       1.18394797       1.56475988       1.92628956
O        7.24622665       3.45070464       2.45792290      -1.83723079      -0.28169564      -0.40986982
O        1.22019178       7.34687393      10.25837399      -0.11410263      -1.57585589      -0.04744766
O        1.16455697       1.68163752      10.14849146       2.05956633      -0.14212048      -0.28166819
O        6.63798797       1.33988001       0.86492146       6.77340846      -1.75575962      -0.18102444
O        9.79178830       1.66026746       0.70347466      -2.00444774       1.59345709       0.94219284
O        8.94549671      10.60589512       6.96634430       0.33345329       1.72361131      -2.25130091
O        1.93153980       3.26996430       5.12150623       0.89633840       1.16649310       0.94661911
O        4.90626412       4.28954173       2.87029497      -1.28167412      -0.67936300       2.99987500
O        0.43392341       9.38036324       8.50830261      -1.05527415      -6.20670668      -3.55297367
O        1.69459085       4.60140525      10.47415014       0.00039024       1.07396273      -0.91788164
O        3.77435932       6.20742977       6.31834306       3.18514424      -0.89284769      -0.30703885
O        1.44959248       1.88900638       2.20682569       1.84453632      -1.18450742       0.55068969
O        5.35666390      10.26882493       1.85820814      -3.58823586       0.99707844       0.78953512
O        7.54272954       7.36418413       9.81961953      -0.45472536       0.97784247      -1.00922120
O        9.83722052       5.89539664       9.56121632       0.71995490       0.59024253      -4.24681046
O        7.33902578       2.27399529       8.85466747       4.01873112      -0.17332592       1.33763125
O        3.59801995      10.08222778       7.97424064      -0.26879340       1.54773088       0.43372877
O        3.01214756       7.56476427       1.55882866      -2.21533644       3.25746945      -3.07357752
O        7.02877205       1.63233937       6.64181191      -0.31936885       0.63026082      -2.66316885
O        9.14924367       3.20431418       7.15808806       0.40599856      -0.62926887       1.01644154
O        5.69324814       6.15383950       1.08167740      -1.34165277       7.45495630      -1.33671443
O        2.58630744       5.51393232       8.15159689       1.02906435      -2.10890518      -0.30445386
O        6.21143743       3.52203963      10.59873885      -1.95824318      -1.92988126       1.43326907
O        2.66654545       5.66935714       4.31566898      -0.54943794      -0.53838116       0.01621922
O        0.67435186       0.45904655       7.26021141      -1.69069457      -0.14525181       4.59922526
O        5.93912632      10.60033709       5.55515818       1.11538472       0.11696828      -2.20826495
O        4.80679111       0.94214070       9.43357430       0.10495401       1.71622776      -0.84749081
O        6.59016799      10.62628640       8.07579618      -0.43345827      -2.32039883       0.48237908
O        3.27256087      11.06165643       0.38237557       0.54074005      -2.09084180      -1.82621144
O       10.42638692       7.16475328       0.93104687      -1.81497478      -0.81131691       0.91710222
O        8.88872206       8.76463952       4.75982929       0.84554602      -0.35427998      -1.33942196
O       11.01004250       3.77426246       1.07186936      -0.23793486       2.89412004       0.04084527
O        5.63209873       4.36779196       8.17515000      -0.39690626       0.81597247      -0.55264004
O        1.17618152       0.78540743       5.23891090       1.99567496      -1.39893490      -0.93919817
O        0.41794676      10.29296706       0.24129405       2.57653568      -0.09094782      -0.75009299
O        8.97756552       8.37642424       7.42830809      -1.37657071      -6.14938205       1.67748881
O        9.77278633       0.80034643       9.79529579      -1.04947675      -0.27054012      -5.30082542
O        3.77486104       0.66487415       5.74159983       0.26432454      -2.81467773      -0.54482148
O        6.40108156       7.52498171       5.28959659       1.35800735      -1.25650879       2.92024341
O        7.13916618       1.23532571       3.14465517       1.56160018      -4.30481900       4.10680072
O        8.82679725       5.90092645       3.39509827       0.21279597       0.82641855       0.14682259
O        0.78416663       6.49056425       2.91045974       0.16268910      -1.59368135      -0.17160568
O        4.96448306       7.43116858       3.56557305       1.26030395       0.78635898      -0.19193627
O        4.01008291       3.22205646       0.99206631      -0.40502429      -2.36031805      -2.52323212
O        6.38941702       9.47384115      10.58130247      -1.68266857       0.01803584      -0.60302998
O        4.37336509       1.45633233       3.32597865       0.85584362       0.45117771       0.62355733
O        3.77211241       2.67029098       7.16733663      -1.83729506       0.21441103       3.26277697
O        7.86517629       7.96323477       1.77419040      -1.15280899       1.54839116       1.16850532
O        9.14025624      10.57901923       1.84999945      -2.43977764      -1.20933971       0.86088859
O        7.76314792       5.68410165       6.93415575      -2.32462549      -1.04292952      -0.59212298
O        2.07292432       4.31152081       2.01615023       1.28053327       3.00786939       1.07116255
O        0.50511189       3.75597415       7.59021163       2.31637142       0.37514816      -0.40596006
O        6.82243074       9.45382830       3.35695804       1.50283741       2.22578430       2.85364108
O        0.73745816       8.68920657       5.54251252      -1.10098429       1.81952213       0.94781543
O       10.09456175       1.83358995       3.32774728       2.36791054      -5.53750987      -0.10508857
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.62013197 stress="0.05052994451359305 0.0008389804485655368 -0.003422446906797356 0.0008389804485655368 0.05770612623459398 -0.01633341436909326 -0.003422446906797356 -0.01633341436909326 0.016966712275720656" free_energy=-2698.62013197 pbc="T T T" config_type=melt 
Hf      10.18233035       8.29723732       4.19280558      -6.94879069      -0.52772467      -5.13808443
Hf       8.04117511      10.75870615       2.24465757       4.44705687       1.68232012       1.10243048
Hf       7.96995341       2.80141971      10.49427040      -7.31693188      -4.47196176       3.03698618
Hf       7.65521230      10.20844071      10.09320565       3.30096658       2.83687626      -0.10408858
Hf       5.06969192       1.18170967       1.16919797       6.28643841       5.37290066       4.39303772
Hf       8.14362256       4.30436276       7.37092776      -2.24237514       2.32938404       0.24763979
Hf       1.98332545       8.79409709       1.43438358      -1.45585012       1.16840554      -1.32322825
Hf       4.46951399       8.40206643       8.91028672      -3.11804523       2.40029980      -0.53421122
Hf       6.38399173       5.26773069       2.83445709       3.33250626      -5.40206380       0.97021053
Hf      10.96652552       3.30344120      10.02767250       0.67401251      -2.60181706      -2.61320491
Hf       4.71889089       9.12391593       1.13839396       3.42049355      -3.19372071       0.57376612
Hf       0.42949889       0.49262796       5.57054291      -1.47940386       0.29575359       0.31206426
Hf       1.24081720       6.45624608       3.97003588       0.82838231      -6.96706915      -2.51681378
Hf       9.56460363       8.19622761       7.42589146      -0.67657515      -0.75990488       0.76174370
Hf       0.41939561       1.62713311       1.86034776      -0.12885044      -0.34152211       1.52268357
Hf       9.60559345       5.14700247       1.74633174      -1.40708072      -1.62503311       1.04355153
Hf      10.03728616       3.65340051       4.39599629      -1.17825868      -1.25209771      -2.13323068
Hf       7.61713706       7.19235325      10.46421003       1.47009557      -1.57206328       3.13097093
Hf       3.43692381      11.05462823       4.04688835       0.04784688       2.73450374       2.17334290
Hf       4.56179930       5.56031845       5.99243868       6.26566659      -3.15818607      -6.30858974
Hf       3.37587249       3.20611791       2.98346273       1.48226933       0.55094544       3.89626060
Hf       3.11145107       5.43451648       0.65865157       1.12292292       2.24821234       6.74052045
Hf       2.00001708       3.51626734       6.86713776       3.10061922       0.48977945      -1.01319107
Hf       0.37906201      10.83213299      10.25151340       1.92104410       0.45392488      -0.63223967
Hf       2.93477659       8.11176024       5.94197059      -0.31564125       8.31260862       4.08351242
Hf       0.89703148       6.95865277      10.43482276      -7.28043410      -0.03581497      -3.74351655
Hf       5.96218626       1.67760898       5.10606052      -0.49534347       4.39989770      -1.83944085
Hf       8.44891273       0.70046367       6.62628023      -1.51204613      -2.76924796       1.96243771
Hf       4.88376021       4.87943688       8.93145041       1.32641258      -1.65093724       1.34088723
Hf       6.07460027       8.28704740       4.60499260       2.14944510      -1.42836471       1.75328081
Hf       4.73202694       1.56026851       9.30540058       3.13877458       0.49315657      -1.27015596
Hf       3.03902633       0.06493147       7.13900424      -0.80623285      -1.26227783       4.70737450
O        8.18210179      10.02554221       7.27737721       0.03123200      -1.43677270       0.44795335
O        0.91650574       8.08150649       2.88581599      -1.71940705      -0.28920220       3.80757571
O        8.88681636       2.94192342       8.71558017       0.22617562       0.64176772      -1.13019682
O        3.19109439       6.74900833       4.76617405      -1.15440653      -4.21925533      -1.92400237
O       10.77333414       7.49868874       8.61473529       2.35900083       0.20234562       1.75572094
O        3.63774287       4.40370693      10.41202673       0.98810673      -2.25479522      -2.61153081
O        3.94194074       1.18747685      10.92200433      -4.13855065      -0.57965914      -0.83046064
O        9.23092419       1.21981435       1.01887311      -1.23533020      -1.20894689       1.01604419
O        5.96405686       3.56476587       4.15304346       0.79041207      -1.16839307       0.70822112
O        8.23368328       4.15087185       2.89235214       2.44983090       0.86958674       1.22445537
O        1.62819565       6.68696523       0.97279432      -1.34246464       2.65297345      -1.89410786
O        0.86303920      10.46321470       1.42816999       0.43477800       4.69266809       1.39260703
O        8.25090063       9.39718405       0.77355541      -1.12792515       1.02778261      -0.18145669
O        2.04667178       1.34570328       3.64353459      -0.48120405      -1.31651170       0.97188992
O        9.63951642       0.04719997       9.65765601      -1.11149864      -1.09000874       0.51211478
O        3.81307035       3.21855241       5.27181854      -3.11485499       3.90034570      -1.00879916
O        6.47913397       3.01741069       1.15224509      -0.78640384      -2.98078332      -1.39013602
O        8.48342095       8.52948696       9.38659649      -0.34208622      -0.91704351      -0.89930648
O       10.82405026       3.53822743       2.25523291       0.05957187       2.65630049      -1.33838642
O        3.53435528       5.15506988       7.36356189      -5.05632418      -1.11483200       3.88184324
O        1.82291908       1.62076680       6.51500351      -1.26310078      -2.16848973      -0.79571291
O        6.55437054       0.90423185      10.23636925       1.67451724      -1.60233444       0.66049764
O        7.47242365       5.87656928       1.29490541       0.78961175       2.83004194      -2.54088188
O       10.06095879       6.30538306       0.30883787       0.24911171       3.65328633      -1.86562964
O        9.26543241       4.01478389      10.81963418       1.73125396       2.15860993       2.77597344
O        2.61066595       8.80548372       7.75993133       2.51191542       0.04255349       1.09001986
O        3.34403937       9.22371983      10.89188264       0.21380411      -0.56999489       0.14599128
O        6.01818950       4.54126484       7.25812166       0.45939543       1.44188407      -1.47129759
O        8.86087928       6.35536776       7.25861183      -0.79580049      -1.37812070      -0.04610834
O        4.66421043       4.84579527       2.27473438      -5.41448256      -1.79189468      -2.53008423
O        0.69563640       4.79667239      10.54895753       3.14667132       2.97051280       0.46314973
O        6.20367336      10.89201860       1.83811787      -0.62982168      -2.44926671      -1.76795517
O        3.77596956      10.23572158       2.41585044      -2.41040794      -0.53449288      -3.24002402
O        2.03806356      11.10601624       9.05174989      -1.79151462       0.18272580      -1.14938677
O        8.49516391       3.62536601       5.69935576       1.48222830       0.88214086      -0.88897484
O        6.98544590       1.86054270       7.08305142      -1.04386633      -0.50716670      -1.94087218
O        4.22810887       9.41619846       5.21232703       1.98294951      -0.37455551      -0.06357053
O        4.59551078      10.78358337       8.76894274      -0.32925501      -2.16045942      -3.40183591
O        0.00899410       8.11558274       5.71414658       1.64561982      -0.72535838       2.62186982
O       10.12427680       6.09747727       3.65839806       2.38196171       0.55861245      -0.87519723
O       10.32702832       1.82164617       3.59113048       1.52233264      -1.20188819       1.00081211
O        6.78181445       6.04688833       9.26424237      -1.50205435       0.12131345       0.57219890
O        2.08800327      10.04998758       5.37823056      -1.75705715       2.14207113       0.20673533
O        0.60996343       8.89226176       0.05199525      -0.36565042      -3.47566965      -4.00182657
O        7.99635623       7.66703723       4.56395258       1.18880171       2.46753325      -0.02270656
O        0.74036564       1.66761122      10.84718384      -2.00364179       0.36211008       0.48400215
O        4.82185207       1.45446685       3.22008934      -2.60038933       0.25243217      -0.41107418
O        4.25024489       1.05971454       5.81007011      -0.18979364      -3.74146546       0.15684701
O        6.96667874       0.02419745       4.37852347      -0.08805871       1.77430789       1.22887182
O        3.66370406       7.25041847       1.62075136       2.34821037       2.98629602      -1.61778867
O        0.73298589       4.71820246       5.33385143       0.19230237      -1.10172306      -0.16697201
O        5.96435687       6.22885759       4.42248908      -1.78464836       2.46496234       2.60376605
O        5.87274756       3.30191793       9.67514293       1.65200820       0.58692768      -0.68465560
O        3.76691915       6.77504494       9.60308985       0.42990633       0.13150344       0.43146737
O        2.32662278       2.44742353       1.56356352       1.04720175       1.66927250       0.59249374
O        3.72945459       2.62511111       8.15604851      -2.44892849       1.23309648      -2.02202571
O        5.24959466       8.49316246       3.01307625       2.04540973      -0.19713890      -1.68913047
O        9.22033707       9.96613811       3.84565666       1.51366898       0.15361151      -1.22779682
O        4.76146618       7.51283366       6.82356680       0.24865115      -0.45513514       0.47812217
O        2.01902671       5.30785814       2.53614569      -0.02872699      -1.89984185       3.90771968
O        0.76203782       3.34562795       8.23443759      -1.22979232       0.52877759       0.70348894
O        5.98814634       8.94800698      10.39449094       0.21741365      -2.00059940       0.05062676
O       10.87886745      10.73263577       7.11912945       0.43490944      -0.60326603      -1.73141927
O        9.87327633       1.52717660       5.86204825       2.88538884       2.52755018      -1.11447483
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.53299083 stress="0.048891180037870643 -0.012434814989406191 0.015543244612797687 -0.012434814989406191 0.05443518738680125 -0.017832571708438702 0.015543244612797687 -0.017832571708438702 0.006243893238814636" free_energy=-2700.53299083 pbc="T T T" config_type=melt 
Hf      10.00569330       8.19904233       4.03565645       2.38597590       1.69137553       1.52643783
Hf       8.27396601      10.36317621       2.05405031       1.63620618       4.00091272       0.14509719
Hf       7.95580127       2.49525984      10.59274919      -1.13237389      -4.50788205      -1.86810284
Hf       7.81054904      10.22815911      10.10129994       0.57609156       1.27484133      -3.15561465
Hf       5.12712746       1.48937171       1.36386698       1.98403275      -1.02931430      -0.66673610
Hf       8.14991546       4.23863623       7.16283136       0.75966577      -1.45733352      -0.22287505
Hf       1.78644974       8.87650160       1.39971030      -0.27860861       2.43031330       2.37750480
Hf       4.04606130       8.53405754       9.08316547       2.80430691      -0.93730530      -0.53496881
Hf       6.51207593       4.88655794       2.98767420       3.13362942      -0.24734584      -3.22047429
Hf       0.05457549       3.63267312      10.11964857      -4.36817512       0.31353330       0.01464670
Hf       4.83375674       9.26101156       1.17499847       0.33927847      -0.77079089      -0.11219769
Hf       0.39762490       0.60776150       5.43968564       0.28245397       2.78279652      -2.58447405
Hf       1.34149792       6.23544205       3.97481483      -1.82544668      -0.10358705      -0.57055952
Hf       9.21894232       8.06226493       7.50292632       2.62022611       0.61448593      -1.23340214
Hf       0.39506820       1.88011181       1.81084868       1.50013920      -0.99769736       2.21672474
Hf       9.78613641       5.45936605       1.54744392      -1.56709167      -3.56993059       3.86205102
Hf       9.81229598       3.54868926       4.35959293       0.00473093       0.10743757      -0.00192382
Hf       7.73916840       7.02258457      10.53647837      -2.49987665       2.16532846       1.07702414
Hf       3.29378021       0.03981588       4.12964596      -0.45513545      -5.55049456       1.36942571
Hf       4.78698108       5.47188452       5.92583500      -4.28968084      -0.35047887       3.42768366
Hf       3.49562870       3.27821320       3.19268897       0.53745734       2.35979966      -1.74479845
Hf       3.05420614       5.46055398       0.59724347       2.45402402       0.14356166      -0.03372188
Hf       2.01020433       3.55167570       6.59891784      -0.73630730       1.11324852       0.34883799
Hf       0.58423305      11.09497105      10.21430986      -5.40880979      -1.44746236       3.70495464
Hf       3.02025529       8.35105952       6.06800148      -1.61705440      -1.61069941      -1.78485214
Hf       0.71145321       6.77475149      10.20179172      -0.22796640       4.53987200      -2.68259784
Hf       5.83942639       1.91731656       5.13921908       4.61808660      -4.37985975       4.05223060
Hf       8.75911603       0.55779946       6.75016583     -10.45638619       5.65356498       0.16149732
Hf       4.96194102       4.69947073       9.04963537       2.90033466      -1.07235901      -2.56529836
Hf       6.00923261       8.26379197       4.78402285       1.18273845       0.20521913      -1.07671233
Hf       4.72797663       1.45856592       9.04366982       6.84896227      -2.81727375       2.37835771
Hf       2.82309156      10.92510673       7.41264767      -0.36251370       5.91904048      -0.52850984
O        8.11703658       9.91989183       7.33215775       0.25742141      -0.53295283       0.03381230
O        1.09523619       8.52194116       3.59226366       0.62656741      -2.74834688      -0.60300796
O        8.42052302       2.67053667       8.66063769       1.35732885       1.82011456      -0.15199953
O        2.76518485       6.51983833       5.45298729      -1.68905882      -0.72996165      -2.32590733
O        0.10871958       7.75192423       8.66539688      -0.98250341      -1.86605462       0.68058878
O        3.93382845       4.16889926      10.40631720      -1.65537566       0.51913407       2.94751148
O        4.22824660       1.27250658      10.88688054      -2.66388709      -0.30195417      -0.97668868
O        8.72730058       0.99432556       1.20903629      -0.06609967      -2.84654384       0.93577227
O        6.26997182       3.02261950       3.59962553      -2.16695426       1.76356065      -0.66713753
O        8.55041295       4.56053517       2.98980449      -0.77325815      -0.40505655      -2.99636540
O        1.26183771       6.96286758       1.65155338       0.38420399      -1.91966285      -1.83443798
O        1.04823216       0.01319325       1.07549381      -0.36178206       0.67918079       0.29586579
O        8.41543439       9.13753804       0.55422311      -1.05902744       0.18829547       1.08928027
O        1.59712672       0.80450526       3.93196597       0.61230994       0.88099622      -1.92884800
O        9.32887960       0.40116983       9.81921866       0.77196712      -2.06058939      -0.35164608
O        3.58542773       3.90550328       5.11126489       0.73862252      -1.58671313       2.34706529
O        6.60595315       2.47075582       0.91939055       0.39735087       2.72637185       0.29554752
O        8.43223388       8.40264179       9.16049634       0.08578578      -1.43772173       2.37192380
O       11.07596753       4.05094055       2.22837558      -1.23277489      -1.07025944      -2.37271500
O        3.48582976       5.08631180       7.52318353       0.00064348      -2.38812827       0.86082693
O        1.81793253       1.64772810       6.36797165      -1.24538471      -0.06289105      -0.65846738
O        6.54195425       0.52461069      10.32498811       0.92136712      -0.59626884      -1.28669143
O        7.21650072       6.31009760       1.62296995       1.75466534      -0.28550121      -2.42774610
O        9.84459383       6.92758828      11.04833256       0.55906136      -2.91894697       0.67365979
O        9.21669019       3.81605524       0.12549318       2.08390571       3.26431188       0.19095919
O        2.50733212       9.07217682       7.79680509       0.88649024      -3.51007807       3.37061243
O        3.74646389       9.55227054      10.48264474      -0.11786682       2.20613415       3.84832360
O        6.23812038       4.67595805       6.86839489      -1.15586077      -0.35192211       2.21923503
O        8.75395254       6.18303172       7.52123052      -0.55546415      -0.30394532       0.31196047
O        4.60697028       4.62483063       1.80956666      -0.96223774      -0.92526504       2.54442373
O        1.54087168       4.53252988      10.75841702      -0.40929893       3.00948128       1.41443351
O        6.12063607      10.87661320       1.69319298       0.23418738      -1.90515320       0.05041479
O        3.24307053      10.20018581       2.28271804       1.57266286      -3.21064243      -2.21524653
O        1.56786986       0.39014619       8.81333454       1.96879245       0.49201677      -2.18421387
O        8.18616553       4.54353386       5.27790139       1.58660153      -1.40333391       1.13510567
O        6.81992813       1.75719065       6.89481093      -2.35927750       1.09344268      -0.19044484
O        4.13790264       9.33198689       4.85428342       2.13718472      -3.13942917      -1.08746657
O        4.54817153      10.51489305       8.03904360       1.33191396      -0.74679691       2.67057860
O       10.90268636       8.26510887       5.75532690      -2.87107612      -0.78028272      -0.73756634
O       10.30055474       6.00117653       3.59971938       1.66223893       4.27366479      -0.04385412
O       10.58009554       1.74511936       3.62271623      -0.49643073       0.30286607      -0.55894197
O        6.29990757       5.94662303       9.81023212       0.40234879      -0.96578341      -0.48647829
O        1.99623379      10.10788651       5.86217721      -1.81150310       2.04845606      -2.94870627
O        1.31076010       9.16832728      10.63369980      -1.83416997      -2.16897296       0.62970427
O        7.87902332       8.70854920       4.95957526       1.53473299      -1.19164410      -0.44399953
O        0.05769412       1.93959377      10.80525455       1.32234811      -2.89864876       1.76029779
O        4.48070258       1.12367145       3.25170564       1.45099730       4.96627461      -0.20793240
O        4.54549209       0.28471906       5.65881723      -0.44657281       3.78586504       0.36144996
O        7.77689420       1.24677420       4.88412065      -0.48119630      -2.21885818      -1.42536702
O        3.95316298       7.48204742       0.83900437      -0.50745027       0.64650031       2.62938198
O        0.49452400       4.07626318       5.14357995       2.67159203       1.41825624       2.15662433
O        6.06437325       5.82769032       4.60854619       0.32386461       3.93138579      -2.13700097
O        6.10114393       2.87898817       9.30741368      -2.33892455       2.85773987      -0.00111803
O        2.75184765       6.61587260      10.04790650      -0.50127224       1.33500440      -1.11550346
O        2.48266672       2.47903671       1.82219743      -1.48507750      -0.42849994      -0.17026394
O        3.33958975       2.06365932       8.09809182      -2.15449274       2.79436978      -2.22204679
O        6.18741570       8.45275267       2.94819698      -1.66321497       0.85129071      -0.98432403
O       10.36405603       9.94115681       2.85616981      -4.67384789      -1.92432953       0.85891021
O        4.68400724       7.35819303       6.85104404       0.96075038       1.31810465      -0.89441213
O        2.11056938       4.61735691       3.36980718       1.18017427       1.82293717      -2.02366627
O        0.01163621       3.87158419       8.33981584       2.06590852       0.61330908      -3.26761942
O        6.09720836       8.50801205       9.95612780      -0.10708433       0.36262051       1.70841136
O       10.39746039      11.06061822       6.83135175       5.68226028      -3.16779892       0.61200995
O        9.79251905       2.48558652       6.01746474      -0.04073845      -1.43826385       0.84848585
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.58457562 stress="0.04268939143915887 0.001313492290849436 -0.00329125088429202 0.001313492290849436 0.04884337379166431 -0.00658522095693284 -0.00329125088429202 -0.00658522095693284 0.026995611512795333" free_energy=-2700.58457562 pbc="T T T" config_type=melt 
Hf       9.74186269       8.26918461       4.09369734       3.13335937      -3.90140847       2.12948245
Hf       8.41380416      10.12323693       1.94348791       0.34379496       0.18560324      -2.09499236
Hf       7.86323250       1.88736027      10.68975647       1.56852011       3.95155052      -3.04195354
Hf       8.12929470      10.03171359       9.77856551       3.70529616       0.74999456      -2.47011307
Hf       5.35099635       1.92203943       1.40746426      -4.93645222      -5.43369603      -4.35041659
Hf       8.19315364       4.04224169       7.10438372      -0.02346006       3.44481202       1.71948856
Hf       1.51020851       8.96392342       1.59209363      -0.28235450       0.96888636      -0.84241415
Hf       3.87070493       8.67566699       9.72917450      -0.61507066      -0.19197868      -3.05549542
Hf       6.94105022       4.51189113       2.65280272      -4.44369393       3.01846370       2.96837012
Hf      11.06259256       3.96643475       9.89916466       2.02416860      -2.88046502       0.11642342
Hf       5.14882597       9.12923826       1.19983337      -2.83719018      -0.24025174       1.19697872
Hf       0.16349278       0.81805694       4.90365522      -3.66906754       2.54891850       6.11996052
Hf       1.20753591       6.03387713       3.83825891      -2.27956059       3.00036209       1.44706813
Hf       9.05808621       7.95213627       7.52643011      -0.51582863      -3.32783448      -4.28306400
Hf       0.70729427       2.06073185       1.94381669      -3.88000928      -2.31630484      -0.56548447
Hf       9.97881653       5.53104737       1.47110438       1.33788089      -0.45872954      -0.55097146
Hf       9.71689239       3.48453864       4.29621805      -1.45528750       0.99874063       0.67637844
Hf       7.67919271       6.84789254      10.81304750       0.61016523      -0.60811285      -2.85405493
Hf       3.23522572      10.81581546       4.08095172       1.02254421       0.82498280      -1.14045938
Hf       4.78622544       5.42098190       6.16514616       0.83977070      -0.28914320      -2.08347228
Hf       3.59570706       3.53819055       3.40392475       0.32782284       1.37994379      -1.53168409
Hf       3.07557420       5.80195361       0.72500745      -0.03234531       2.55423905      -1.88449422
Hf       1.91745852       3.83187328       6.64263619      -0.16524852       1.60863822       0.82836555
Hf       0.39367956       0.11468413      10.42386999      -0.31449194      -1.04832022      -0.65527173
Hf       2.77565845       8.32614642       5.93231960       0.70566449      -1.08100580       0.17609683
Hf       0.33169355       7.11288621       9.51721417       3.10431177       1.93671407       7.51914124
Hf       6.05569171       1.81238816       5.45051401      -0.21283026      -0.15998057       0.81601407
Hf       8.47292225       0.76470637       6.92020742       0.53154753      -1.20165697      -0.83152036
Hf       5.13040003       4.53050134       9.19520027      -1.54099666       0.51938278       0.66945284
Hf       6.21380674       8.25396182       4.73467038      -2.22595770      -2.69450820      -0.93455618
Hf       5.14455296       1.09554798       8.84548410       0.60312830       2.20559025       1.64221996
Hf       2.50705044       0.03078946       7.67095736       1.34403102       2.20980148      -1.05704328
O        7.93279264      10.10186164       7.60713185       0.79571190      -2.39067063       1.71847304
O        1.75752854       8.11353365       3.86969694      -0.48468866      -0.19505428       1.07431690
O        9.00574463       2.68866649       9.19454916       0.20319552      -0.35377205       0.68043964
O        2.27331519       6.41996001       6.05706714      -0.06756904      -0.69963069      -2.33783549
O       10.63696227       6.89934508       7.91439591      -0.06090808       1.84509054      -2.11752687
O        3.91527200       4.53326208      10.74802784       0.82947151      -0.88958091      -0.71850522
O        4.53530273       1.73456812      10.67228888       0.67351167      -1.61277050       1.92618397
O        9.03134128       0.26498234       0.37116877      -2.10750754       0.90386776       1.31112515
O        6.37841171       3.86804349       4.68741877      -2.74493257      -3.75756471      -2.99523721
O        8.48628255       3.56436134       2.76162538       2.79275699      -0.72075957      -0.36428802
O        0.94225156       7.22540518       1.29029018       0.06076046      -4.65839915       0.46762302
O        0.88021856      10.79401254       1.12761201      -0.62464620       2.64066789       0.70092524
O        7.96580314       9.02319301       0.39124648      -0.82005464      -1.54508135       1.61102587
O        1.30926805       0.49494397       3.59143560       3.70826008      -0.43165636      -4.09447390
O       10.05217040      10.62959196       9.39537721      -4.81964469      -0.99023298      -1.97828183
O        3.54844734       3.69211499       5.44004296       0.46517737       0.59781293      -4.10832838
O        6.79952385       2.98560090       1.10554074       2.67859247       0.63657565       0.05201530
O        8.49182025       7.92099370       9.21336874      -3.48949803       4.10925288       2.33806797
O       10.95623608       3.81850020       2.54824297       0.18251824       1.30073247      -3.46218964
O        3.67033273       4.78677415       7.61782316       0.81131626      -0.58045652       0.85240647
O        1.45147907       2.07404162       6.00937345      -1.44586192      -1.49486927      -0.47252453
O        7.25843722       0.68549924       9.31618485      -0.43793177      -2.06373554       2.54081242
O        7.96604561       5.93515809       1.69819908       0.91994942       2.00268073      -2.23612491
O        9.82116435       6.94879762      10.58745807      -0.10889513      -0.58846946       2.79637848
O        9.55014703       4.76209242      10.78309364      -0.46354253      -2.17286974       1.16707739
O        2.39189946       9.18792682       7.77042237       0.46042600      -4.11369354       1.19690333
O        3.34769615       9.61531564       0.16150067       1.13636817       0.17123471      -4.06911755
O        6.28485505       4.52842092       6.96378805      -0.63391084      -0.06784255       2.28748687
O        8.43025432       5.85731506       8.16476382       0.31140445      -1.70027194      -3.29537446
O        5.13863061       5.05262231       1.94849256      -2.00147697      -3.10666884       0.28793609
O        1.24694293       5.30644839      10.63118465      -2.24897719      -0.25405046       0.91621590
O        6.13321674      11.04426048       1.15103117       0.37413485       1.92598230       0.15288832
O        3.02454063      10.00346483       2.12880838       3.80187723       2.46502547       7.20907911
O        1.26930677       0.85217873       8.83493641       0.07997042      -0.89752218       0.34676604
O        8.41415649       4.67236803       5.33336326       1.57466513       0.25838884       0.27908396
O        6.69363044       1.77160849       7.44673825      -0.45183065       0.90453147      -4.02105918
O        4.38644282       9.25556638       4.76770432      -0.62499812      -0.98025199      -0.02346612
O        4.31766164      10.48340926       8.50186311       0.60064550      -1.31262640       1.30920707
O       10.51425704       6.89920801       5.23160546      -0.36261556       4.20598094       1.14912533
O       10.37261083       6.53978954       3.13179148      -0.53733926      -0.20657855      -2.37534243
O        9.93322914       1.65032979       3.53170628       3.04543865      -2.19380029       0.57699692
O        6.37276682       5.86488286       9.70826917       1.37027479       1.29904259       1.90125601
O        2.08772192      10.40942805       5.85332040      -0.59059837       0.29955315      -3.73797114
O        0.38462792       8.95590177      10.47728443       2.40740095      -0.19323057      -1.21798481
O        8.15099321       8.53015085       5.22474431      -0.43768081      -1.19334579       0.57942909
O        0.46821714       2.16204324      11.03119031      -1.35677814       1.28031574       0.35745261
O        4.13307692       1.41753600       2.93880069       0.38168038       2.09778076       1.67273194
O        4.56106699       0.64403091       5.54167503      -0.48251831       0.33864585      -1.70118392
O        7.48546283       0.50391763       5.12149224      -1.06974430       2.02886545       1.00569675
O        3.80034273       7.72471468       1.46968219       1.55396148      -1.84291597       0.36892479
O        0.25890260       4.39278370       4.70531411       4.32154888       1.33007997       2.75296385
O        5.83791678       6.25475158       4.07633305       1.05935014       3.86238489       1.88610337
O        6.22080995       3.11711062       9.74370507       1.75732001      -1.68078186      -1.04613912
O        3.22564159       6.92782432      10.00586436      -1.33565444       0.31864426      -0.01237264
O        2.29056497       2.83638600       1.86668231       4.36064230       1.94798776       1.98804921
O        3.68368592       1.65783438       7.81273364      -0.09628438       1.90184716      -0.23153863
O        6.74633434       9.38076799       3.03435545       0.44541627      -1.51449994      -0.69473222
O       10.24790460       9.17990007       2.17655261      -3.11285248       0.89155176       2.56645204
O        4.91610771       7.30897507       6.56753835      -0.14449057       1.84527681      -1.10461553
O        2.70258227       5.36065423       2.65216994      -1.03632247      -2.12653663       3.31218983
O        1.30173735       4.28831247       8.40680029      -2.74615630      -1.13165591      -0.82863497
O        5.66205859       8.19422439      10.48147813       0.81997903       2.03841441       1.67323290
O        9.85459970      10.92536631       5.87623994       1.98932824      -1.49309933      -0.68500089
O        9.52686894       2.49956673       6.13110989      -0.79930547      -0.56649615       1.11882809
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.76973661 stress="0.015412603329381951 0.0041153691075005855 -0.013126409646084384 0.0041153691075005855 0.007724002696919145 -0.012128517042207985 -0.013126409646084384 -0.012128517042207985 -0.005432956920600698" free_energy=-2688.76973661 pbc="T T T" config_type=melt 
Hf       1.64645264       8.20454327       4.26171872       2.49367058      -0.21414723       0.95653704
Hf       9.03702926      10.50613398       4.33821598       2.09642987      -4.25879988      -3.79526394
Hf       8.89523932       2.47735972       2.03881653       0.26335513      -3.67524221      -1.90451233
Hf       7.52201914      10.44609332       0.71333769      -0.08216374       1.83187268      -0.72030519
Hf       4.69847451       9.20229723       3.48757218      -1.82477712      -0.03677909       0.54910600
Hf       7.39752796       4.51002953       5.33780055      -0.99251715      -0.10409208       2.87054754
Hf      10.41786966       9.48991354       1.06992067       1.41779106      -1.04737288       2.65782303
Hf       8.58636346       5.27875955      11.04392193       0.40419809       1.81470634       0.21925920
Hf       6.33322274       7.84351866       1.11892615       3.83147148       1.74206670       0.57171033
Hf       7.07584262       2.95223763       8.52514653       0.87333671      -2.42462894      -1.84970499
Hf       7.11141659       7.88236487       5.49252683      -0.18951195      -2.47392803       1.53224066
Hf       9.33636209       0.98235390       9.52300645      -0.88250176      -0.15196158       3.93734315
Hf      10.98807397       5.99254176       2.53182992       4.85836263       2.03869317       3.82918287
Hf       7.52503946      10.87227488       6.87078731      -4.82725236      -0.72697566       2.51683094
Hf       0.90828960       0.24643400       4.14637058       4.72274164      -2.42475731      -0.12669067
Hf       0.69254754       3.41578023       0.45586895       0.59559211      -0.40608985      -0.93152085
Hf      10.57619651       2.37125660       5.41270323       0.44190816       9.31389641       1.73954733
Hf       9.93117505       6.64267451       5.87816819      -0.12258036      -2.39331691       1.27914064
Hf       3.44608274       2.31966033       4.92985855       3.00866994       3.46396418      -5.57370469
Hf       4.33256109       5.66379434       5.28868845       0.00992899       2.53728971      -4.43149436
Hf       3.20868461       4.30923180       1.77068236       1.82760695      -1.36701412       6.10313989
Hf       2.80006728       8.14191880       1.00536586      -0.29490853      -1.20995707      -0.51703049
Hf       2.83933712       6.30619812       8.50599150      -3.39444650       3.91532972      -1.63877634
Hf       0.76651132       9.79675708       7.58242169       0.00687257      -1.55194935      -1.74976322
Hf       5.15330358       8.67331000       8.99258426       3.59858076       1.19059654      -1.24944206
Hf       5.47687462       5.69322326      10.29860062      -2.45778060      -0.57857747      -3.24239840
Hf       6.37859843       4.21374734       2.37442509      -1.99190277       0.49485393       2.52794676
Hf       3.31186115       0.38061860       7.01254616      10.06820382      -2.85380446       0.47340061
Hf       2.10585163       2.96081209       8.15209151       1.82984479       0.42609453       0.76725594
Hf       8.69788355       7.93390316       8.68326167       1.15039189      -0.30428365      -0.36516871
Hf       2.44528458      10.97831802      10.26963566      -2.15427742      -1.17380120       3.66168316
Hf      10.59846150       4.55693415       8.41517592      -2.51379492      -0.68426274      -2.38578011
O        1.34006084       4.44153914       2.04099202      -4.48673397       1.01246850       0.37445269
O        1.20659278       9.29426875       0.52751894      -2.01073344       0.38325240      -1.62550536
O        7.31311990       3.15053409       3.83156349       1.72091327       0.90126527      -2.54193325
O        2.51612573       9.05192783       7.13145177      -1.62825124       2.26097565       2.66118312
O        3.44726090       7.09529832      10.24992682       0.52291000       1.21208073       4.06668900
O        7.63492765       1.40774528      10.73824722       1.25242565      -2.40391534      -0.04476263
O        1.76166082       6.89027445       2.43919951       1.83809645       2.73906146      -0.43196879
O       10.52706630       0.61822167       5.58673449      -0.04449687      -5.11348105       0.40861189
O        2.73327521       5.07481210       4.10502921       3.11871863       0.28713873       1.16027798
O        2.62401937       9.76772891       3.44087116      -2.42794225      -0.27624192       2.23589636
O       10.24839511       5.11444538      10.21717568      -0.70093885      -0.97681443      -1.03900138
O        9.50836069      10.42502860      10.72335377      -0.53625545      -0.86262107       2.62963997
O        0.65438944       0.00373641       9.09060598       0.24635242      -1.34652003       3.59436039
O        3.77684760       9.65123461       9.76340436      -3.27768190       2.03392346       0.72284902
O        8.27226891       0.72671754       5.15286140      -1.91405378       4.34955438       3.39510640
O        6.37126433       6.13848875       6.38143392       0.87628152       1.10735419      -1.91540437
O        9.92716495       2.35433793       3.64783271       0.86791703       0.21293497      -2.82301404
O        0.78788983       3.22090040       6.73504879       1.02054380       0.07238888       2.60882613
O        9.98002935       2.43819517       0.30751909      -0.65676040      -0.02131612       1.78603941
O        3.38025802       5.99980566       6.75862633      -1.84322175      -0.87641743       0.78107946
O        1.50315820       2.07233985       4.53904148      -0.78496941       0.68726255       0.26631158
O        6.40638589       9.27687624      10.64128982      -1.30027515       1.28052574       0.16386121
O        6.81730356       8.99626547       7.85620030       2.48747477      -2.16006672      -1.73446025
O        9.27821424       7.29304774      10.27931186       0.25912329       0.14069882       0.72249548
O        6.85564217       4.17449738      10.07820834      -1.05749796       3.17696858      -0.90125043
O        5.27746976      10.93931686       7.45368715      -2.10182520      -1.62622635      -0.70226273
O        4.68843054       7.50570816       1.93945904      -3.89029537       1.44072171       0.87369757
O        3.20589454       1.18345197       9.25637589      -0.48817799       2.50551443      -3.09026652
O        9.49234184       4.22545620       5.60781642      -0.24546509      -1.38911548       1.50388851
O        6.85096251       6.11789676       1.96258607       2.74256712      -0.65575512      -0.94536949
O        3.49112332       4.78257789       9.04836380       1.59045721      -6.25332356       0.72655512
O        5.01231770       4.95817451       1.22252899      -1.32710647       0.55008403      -3.77540720
O        5.31542871       4.06186922       4.89784450       1.06310151       1.20586319      -0.20076454
O        1.49932082       0.45707632       7.14331179      -1.35154872       3.03371487      -2.97902724
O        0.19825880       9.73441419       4.96081718       3.23979847      -4.93473638       5.99516899
O        3.86578614       2.43029416       6.83969206      -3.08475533      -0.75595823       1.76924196
O        9.48032420       2.57007022       8.43918788      -1.59070248       2.41375837      -1.38774956
O        8.55855267      10.64769334       8.62105029       2.60232506      -4.13065803      -3.22282041
O       10.65814206       7.75889379       1.96325906      -1.32500156       0.50897901      -0.33956315
O        9.14901475       8.30044047       5.29388460      -1.28268083       3.18598627       0.55374176
O        5.98052689       9.80206019       2.16557029       1.32529200      -0.06306878      -0.50015933
O        4.89665667       6.83225256       8.44386565       1.00464947      -0.21272034       1.57492625
O       10.89038092      10.35380857       3.15968636      -4.07108985       0.34418390      -8.98993524
O       10.79751137       8.18898992       7.73304845      -3.63021310      -0.41417763       0.05837329
O        0.12294537       6.45198617       4.53291164       1.39654716       0.88319691      -0.71814284
O        8.18638102       8.60115051       1.42255409       0.50965363       2.13234804      -0.38239895
O        4.20180190       0.55047692       4.77084593      -2.39481044      -0.34973599       1.87212598
O        8.41218737       6.14164781       4.63094846      -1.38736908       0.67561193       0.33302278
O        8.67414406       0.17993505       2.24297758      -0.57461914       1.10426603       0.88625519
O        5.89082628       7.44659608       4.19893264      -2.58440845       1.52459869      -2.06168431
O        2.78766532       3.92085036       0.06800688      -1.09166464      -0.68122530      -1.46401920
O        6.95667121       7.18256231      10.07594821      -2.94751804      -4.49567704       1.65913498
O        4.26711013       2.94055677       3.22222918      -0.79347141       0.45658625      -3.94697537
O        3.40360875       8.20597934       5.25378214      -0.35751467      -1.45711132      -4.15542899
O        6.27553195       3.64711406       6.97876658       3.26114283      -0.71901903       2.13278253
O        0.77869968       3.52748403       9.51841588       2.07903369      -2.04786629      -1.31433517
O        9.96490697       5.08818395       1.32576996      -3.50370155      -2.88202259       0.02094042
O        7.08791546       1.02135917       8.14929833      -0.88682692       6.10250821       0.96504226
O        9.03390231       5.88908919       7.70117435      -0.12970833       2.16859096       0.80831731
O        7.59826649       3.67628562       1.03313711       1.42182026      -0.14293292       1.48013993
O        1.46751325       1.84430269       0.96276691       0.51133812      -2.36628696      -0.31071625
O        6.93305123       9.94382092       5.14474245       0.11131154      -2.78795734      -1.04852613
O        0.74136408       5.77851413       7.85483209       2.47880072       0.94749458      -0.08510985
O        3.34154021       9.84582120       1.40012383       2.39114946       0.65348489      -1.82421067
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.47877195 stress="0.007219480105897699 -0.0051535862730771416 -0.015649863232606722 -0.0051535862730771416 0.01722035673958575 -0.013349921221119845 -0.015649863232606722 -0.013349921221119845 -0.0003091508973290843" free_energy=-2691.47877195 pbc="T T T" config_type=melt 
Hf       1.63876755       8.19765280       4.26139916      -0.05778574      -3.48040656       3.40096043
Hf       9.05093916      10.53157579       4.32290389       1.40109513      -2.69600342      -1.37145118
Hf       8.91131349       2.44831467       1.99529255       0.23298730      -3.02193894      -0.91531792
Hf       7.54246863      10.44536490       0.71292438      -0.57822578       1.49607361      -0.58727123
Hf       4.71909294       9.18424406       3.48976611      -2.47521346       0.45439661      -0.15372543
Hf       7.41448828       4.54522385       5.34233459      -2.25077451      -2.62083963       2.60313166
Hf      10.41322322       9.52546508       1.06968731      -0.00939879      -1.30096384       3.97895850
Hf       8.57459341       5.22957270      11.02164317      -1.92273163       1.66653897       1.12099295
Hf       6.34107522       7.85218598       1.15791464       1.61870536       0.63508358       1.21983304
Hf       7.06599014       2.98314194       8.52550041       1.80568306      -2.91808985      -2.96677361
Hf       7.11769060       7.82125412       5.48643864       1.09662891      -2.01848278       0.60619646
Hf       9.29811702       0.99242919       9.49500695       0.30878095       2.38132097       4.16404825
Hf      10.97261815       5.99512645       2.49278844       3.59160220      -0.02294688       1.66879702
Hf       7.49315137      10.87168852       6.88888603      -3.75785386       0.81323288       3.75185581
Hf       0.88843114       0.21107418       4.12859598       3.06924212      -3.24568162       1.02476574
Hf       0.70135526       3.42625294       0.47406474       0.19975503      -3.58703978      -2.40856383
Hf      10.56833081       2.39441118       5.44063166       0.07001963       2.56049939       1.75237930
Hf       9.97134070       6.67829447       5.85606404       0.50424827      -1.74741784      -0.25562444
Hf       3.46458066       2.28749922       4.90933898       2.17926100       2.69082511      -3.70043622
Hf       4.35054485       5.70403319       5.29088604       3.55879352       2.37371205       0.03770385
Hf       3.21469804       4.34807923       1.77010766      -1.47730082      -2.90175365       4.35200005
Hf       2.84995623       8.19415452       0.96006326       0.05528572       0.02361693       1.01850125
Hf       2.81737748       6.36967597       8.50757553      -1.16395695       0.51261691       0.92263021
Hf       0.70784120       9.79255138       7.69553646       1.89817013       4.11533510      -2.87659877
Hf       5.17989523       8.63417667       8.99710741       2.53356556       2.82231366       0.72840159
Hf       5.47751963       5.68383274      10.30988962      -3.43658229      -1.05806952      -3.39363297
Hf       6.32134538       4.23150517       2.42378600      -0.28114226      -0.61489392       1.13974723
Hf       3.33348680       0.39676486       6.97907415       4.36879665      -2.76172605       2.28137883
Hf       2.08439215       2.96106612       8.13942453       3.96653430      -0.75378517       2.97424527
Hf       8.69118946       7.91042802       8.63365784       1.06531832      -0.71288766       1.63612080
Hf       2.43229882      10.92428601      10.29187354      -2.17977396       1.57385627       3.70290030
Hf      10.58125715       4.54981320       8.39602767      -3.23959739      -2.89680974      -0.56511017
O        1.31360159       4.28992927       2.07335151      -2.93451837       2.82354421       1.85597610
O        1.08932873       9.49961685       0.53410851       1.78684976      -0.84906161      -1.90610136
O        7.36714925       3.00816845       3.68137203       1.25449585       2.22192706      -1.75574454
O        2.46461655       9.16960940       7.16365898      -0.78045931       1.92114768       2.81265055
O        3.57759113       7.05652020      10.33689479       0.17945579       1.40450761       3.10320424
O        7.65952563       1.34416624      10.65468599       0.58838738      -2.52177854       1.40294963
O        1.79277184       6.93114098       2.60259088       1.11964644       1.48877050      -2.66804367
O       10.46076507       0.44156629       5.59973880       0.05858863       1.93932168      -1.11995097
O        3.06330986       5.23114484       4.16993480      -1.75293904      -1.24296109      -2.16016822
O        2.41516978       9.61023868       3.55148632       1.15060688       5.29904572      -2.76779254
O       10.16408868       4.98842193      10.24262038       1.78378499      -0.92734013      -4.49426149
O        9.44430238      10.25692780      10.70465503      -1.27492125       0.26819137       1.63764109
O        0.72420994       0.17329683       9.14668786      -0.61674779      -2.84844686       1.74784848
O        3.75819851       9.62037206       9.84738601      -2.34876527       0.59051306      -0.20058365
O        8.22934363       0.75092765       5.22705998      -1.47714382       2.84211608       2.10130089
O        6.42258713       6.16982403       6.42285127       0.73308125       1.07437211      -2.22203362
O        9.94302574       2.32784070       3.64707996       1.41039978       0.25602745      -1.13547238
O        0.88256766       3.21205548       6.81303244      -2.72364521       0.37931846      -1.30924976
O        9.92817761       2.34209448       0.25726637       0.51054161      -0.01148344       1.63704467
O        3.42207534       6.06440635       6.84372382      -1.17895697      -1.39572371      -1.57851424
O        1.48285634       2.08949311       4.57974451      -0.75970663       0.11282211      -0.19818646
O        6.25666494       9.29425020      10.78187283      -0.33670854       0.83760585      -0.47522509
O        6.82163667       8.97769658       7.95377939       3.33651917      -1.88720173      -1.68880320
O        9.16294430       7.18469626      10.28181602       0.99976956       0.64806597      -0.38001479
O        6.82413994       4.08694305      10.02793441      -1.21613381       5.00567594       1.91776046
O        5.37622134      10.94973393       7.42532765      -2.50631470      -0.71691255      -1.17214725
O        4.55437067       7.35564233       1.98876685      -1.69547892       2.84181905      -0.29676747
O        3.04980150       1.17243055       9.19454294       0.75755685       1.69270511      -3.24414494
O        9.44244178       4.27109358       5.68448752       1.48006930      -2.36690902       1.45358411
O        6.97118923       6.09233810       2.08278868       0.55482382      -1.38279129      -1.35905867
O        3.50201078       4.82989681       9.24970135       0.99791496      -2.05450005      -0.85691254
O        4.87007224       4.86764372       1.11130548       4.50431930       1.82953574      -3.06673923
O        5.44692966       4.00857852       4.84795843       1.11902961       3.63773993      -0.07075646
O        1.37098282       0.58193438       6.95065722       2.75763186       0.44854944      -1.28341542
O        0.24411055       9.66648117       5.07233804       2.70049803      -3.01611104       1.56345262
O        3.86579791       2.56804867       6.90246337      -2.70495283      -2.16021799      -0.42657719
O        9.39777996       2.62113455       8.37058397      -0.81140097       2.20153181      -0.77940757
O        8.70387021      10.68182612       8.56858164       1.51316774      -6.26910087      -4.90159575
O       10.60237374       7.68275785       1.91076465      -1.27804209       1.77864573      -1.36328099
O        9.25217130       8.35454379       5.25926386      -1.97656313       1.05714118       0.91266552
O        6.00550753       9.82630196       2.13479560      -0.00673902      -0.50064760       1.06823578
O        4.93880488       6.90117013       8.39316208       0.00550761      -1.41009786       1.35836875
O       10.86163822      10.44856016       2.97640209      -1.36092359      -0.23675164      -3.57955514
O       10.84399813       8.23727152       7.77810779      -4.30313932      -2.94378228       0.33978801
O        0.15785389       6.51739615       4.39123066      -0.87969854      -0.25848307       1.88433527
O        8.07730845       8.58200781       1.50919374       1.36980946       1.45718829      -0.65806202
O        4.14950964       0.51032537       4.57518415      -1.85492087      -0.41814055       2.53831928
O        8.42412482       6.09493546       4.71437096      -0.93231031       2.74609133      -0.50440204
O        8.72643387      11.09273269       2.35655786      -1.94487986       1.65060218      -1.08359662
O        5.93295528       7.58455819       4.07828050      -1.75711194       1.11420783      -0.74015215
O        2.85925300       3.66398574       0.09435206      -1.19274704       0.75346158       0.84091606
O        6.95200188       7.18917021      10.11753883      -3.81208357      -3.89730221       1.58345883
O        4.28174123       2.96734202       3.32574028      -1.28266282       0.81863363      -5.08259022
O        3.38359390       8.29227265       5.25083057       1.58913268      -2.06938340      -2.85147168
O        6.29191646       3.69211821       7.00205300       2.65495954      -0.04856121       0.88837260
O        0.80940873       3.44907352       9.51988450       0.22259639      -0.37765435      -0.97441474
O        9.98877819       4.91664453       1.19210896      -0.84187319      -1.14621262       4.49838734
O        7.25142813       1.11535112       8.20606242      -1.26520332       3.49948962       0.28726782
O        9.04748176       6.01827214       7.71855019       0.32721565       1.98712077       0.30913686
O        7.66961336       3.61684387       1.07275206      -1.11126558       1.39468334       1.20157093
O        1.51938788       1.82456730       0.93199499      -0.73363041      -2.17119500      -0.12789682
O        7.10082025       9.83633726       5.29211263      -0.65635264      -2.58785861      -2.38708691
O        0.84097126       5.55242176       7.81313262       3.31598718       3.12147927      -0.23623494
O        3.44130656       9.91528748       1.38354383       0.83245784      -1.18667358      -0.72886593
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.95394705 stress="0.04590443149974094 0.0019102860323050848 -0.02352913640143912 0.0019102860323050848 0.05169987962290955 -0.008142874755896576 -0.02352913640143912 -0.008142874755896576 0.041503102458702416" free_energy=-2694.95394705 pbc="T T T" config_type=melt 
Hf       0.51707722       8.73651594       4.81740189      -2.26395386      -0.07574616       0.12784667
Hf       9.34622723       0.36187654       2.37634978       1.46941672      -0.16618789       7.60213999
Hf       9.03074404       3.84881815      10.13807818      -2.31258859      -0.83564508       3.76754144
Hf       6.69092524      10.06078885       0.21715170      -3.22151892       0.22680721      -1.57547636
Hf       3.08813633      10.44161604       2.64457115       1.38800808       3.55073062       3.85709938
Hf       6.22045429       3.13826053       6.60248442       2.26561632      -0.05100112      -0.65436942
Hf       0.79404276       8.67591269       0.65924448      -4.27587658      -1.46562865      -3.66576304
Hf       4.77858967       5.12936782      10.02785555       2.24202269      -0.37445644      -0.91592439
Hf       7.15351915       6.52215678       1.69798382      -1.10288387      -5.86051378      -2.44007292
Hf       7.15061268       1.22040804       8.66878152       1.53833779       2.81901608      -1.08780103
Hf       6.61668066       9.17131839       3.88308101      -2.27173812       2.68403742       6.07221640
Hf       9.66728923       0.48584624      10.42748966       0.01626270      -2.08023068      -0.42482103
Hf       2.30130326       5.31940693       4.06439960      -2.34070187       2.53372625       0.29236250
Hf       8.35520091      10.55333550       5.96257491       4.39549215      -3.04020306      -4.38781638
Hf       0.93441296       2.15212290       1.33536719       1.85255193       0.95921497       4.54869566
Hf      10.23200049       5.98730118       2.11812829       0.37068338       0.03353088      -0.78907927
Hf      10.39764755       3.62946342       4.50805886      -2.78692447       1.22244852      -1.90516857
Hf       9.99991979       6.70625432       7.03574783       2.57944997       1.56861377      -0.58258951
Hf       1.00528500       0.57288441       6.10938273      -1.38551353      -4.66699571      -4.47141782
Hf       5.40027073       5.64529009       5.39750755       5.39403953       4.12762913      -2.44541066
Hf       3.99894786       2.31872064       3.70964023       7.87295421      -4.67377985       0.38978236
Hf       3.75552430       7.40601090       1.36601304      -0.82086075       2.19794490      -2.38613594
Hf       2.91102299       5.94273944       7.52726516      -2.39688042       0.51377927       0.67025887
Hf       1.55401228       9.90584909       8.55509194      -0.53032895      -2.74269947       0.33697955
Hf       4.30984793       8.63813590       8.96845690      -1.41328067      -2.66830704       0.58906088
Hf       1.11197325       4.78994209      10.49220276      -2.84981953       1.56779394      -0.50369634
Hf       7.56105084       3.42486963       3.47536871      -5.09389078      -3.34428728       2.86157331
Hf       4.66509547      10.69025919       5.80185642       2.42986105      -0.38627264      -1.61837842
Hf       3.51106142       1.91423837       8.84722796      -1.60236243       1.08469729      -0.31639262
Hf       7.75635530       7.29958977       9.15699963       5.06791325       1.00478140      -0.33267849
Hf       5.74836667       2.49489751       0.71312598       3.30702734      -0.88252343       0.98430156
Hf       0.52164113       2.73991154       8.05348543      -2.31020792       3.33558936       0.80159533
O        0.78338400       5.27021441       8.01677573       3.27388103       2.09623714      -1.83462093
O        0.12985128       0.15584801       2.06698131       1.01236047      -0.01733691      -1.38479454
O        8.06089461       3.23887372       5.50464099      -1.08224264       1.71840742      -1.48567548
O        4.95028193       6.56404063       8.38872923      -1.41123556       2.46114076       1.95487604
O        3.75610655       6.55015084      10.66548604      -1.76304819      -1.00764314       1.10520601
O        4.36798923       3.36777931      10.73400553      -1.72218393      -1.55612456      -1.94252360
O        2.15063551       8.97068915       1.81212014       3.68771875      -1.00770074       2.93094151
O       10.26756157       4.82695424       0.36748966       1.06870386      -0.66223556       0.15121029
O        5.69007986       3.37689914       4.53445646      -1.66981454       1.30401399       2.10194983
O        0.36011358       5.04591589       3.58730887       1.65835351       1.36626447      -0.39491152
O        1.15053578       6.88295368       0.04611711      -0.18700739      -1.16283816       1.07314596
O       10.42288287       1.96706323       0.41107695      -1.99863849      -0.79214924      -1.46859137
O        5.56271376       0.73137698      10.66811183       0.89697798      -0.66183214      -0.29986278
O        7.74504998       2.46652613       0.21151714      -0.92024340       0.32481747      -0.72956502
O       10.45093870       0.09235584       4.97880837       1.38924136       0.87341371       2.69442301
O        9.93379861       5.57231743       5.56427968       0.10719993      -0.69371926      -0.49699530
O        9.01623179       4.37590346       2.91522781       2.98913365       4.65669787      -1.76683030
O        0.11685841       0.24160106       7.91439247       1.11515669       1.53035989       0.45346624
O        1.79974573       2.71929523       9.87969185      -1.23722940      -1.17594475      -0.40926343
O        2.39459678       7.74429479       8.25947653       1.10155223       0.18771134       0.15457063
O        2.79978059       3.44486215       4.24972318      -4.71150689       4.43019405       1.44882606
O        8.39919528      10.66244562       0.96274080      -1.02019153      -0.59910626      -2.22615818
O        6.43828332       8.90372370       9.50025785      -1.59275434      -0.08988208       1.63802262
O        9.73931021       8.35296188       8.96058010      -3.54324896      -2.87904419      -0.31450754
O        6.65136438       3.27381790       8.64454775       1.16361980      -3.16172459       0.33007359
O        3.99454111       9.70068204       7.46881275       2.78591192      -0.63542802      -0.14128874
O        3.53170461       6.25401794       2.84414573      -0.42301958      -0.85434361       0.64149667
O        4.97537352       1.63398182       7.09986912       0.28110265      -0.95333745       1.61833018
O       11.00526399       3.28281100       6.21268612       2.28724229      -3.18699404       3.63201067
O        8.21461556       5.51799363       9.91918551      -2.55661172       1.64558459       0.12994743
O        3.03913563       4.24371908       8.49908093       2.28454688       0.69879408       1.74689473
O        5.93468414       4.88072978       0.93492123      -0.27619451      -0.17234198      -2.41016281
O        3.52494499       5.37668497       5.67572656      -2.26482629       1.43232928      -0.42533288
O        1.82281178       9.76530461       6.59570391      -2.59206154       2.10033165       0.39855794
O        4.71081271       9.33436221       4.55284296      -3.10055441      -1.60661717      -1.54879096
O        2.97200368       0.03878723       8.86762002       0.15483847       4.15123720       1.07448506
O        8.11325341       1.08467140       6.72443068      -2.97832470       2.47108855       5.07935351
O        2.68133405       9.25890149      10.36196884      -0.21699950      -0.94284000      -0.34211559
O       10.54261143       7.85310134       2.95803580       2.50403517      -0.05117349      -0.12499472
O        6.28781828       0.08199453       4.18016815      -2.13951766       0.20891063       2.16778694
O        1.41425265       4.11488258       1.16905946       1.20169651      -0.81881738      -0.87452286
O        5.26013657       4.74407901       7.20928214       2.15352380      -1.81975851      -3.27958178
O        1.58070322      10.31105178       4.29484751       0.55423185      -1.31485727      -1.94213974
O       10.88979401       9.92192970      10.66028956       0.33200911       2.64639948      -1.25811659
O        6.72297272       9.69186055       6.08273943      -1.16605543       0.58848966       1.90058282
O        9.30373047       1.93415970       9.09494164      -0.83276668      -0.97966481      -0.50603747
O        3.41227318       0.62619988       4.52395120       0.65604297       0.61660646       1.33624474
O        6.39993050       7.40759359       5.46251799      -2.35780475      -2.83124031      -1.28657195
O        8.84425673       1.93074618       3.33804716       0.12825111       0.59407585      -0.29431241
O        8.32338479      10.24074900       3.88008335       2.37132233      -0.61561780      -1.03732423
O        1.50975333       7.11455065       5.20334415       0.41512701      -0.64771112      -0.62898650
O        5.48075088       7.78883242       0.72597701       2.70464326      -0.39192669      -0.11780010
O        3.42414043       1.59669487       2.11061070      -3.18194752      -2.38278394      -4.03862539
O        4.75035368       9.91574777       1.87441360       0.43928891      -0.29317603      -0.56493468
O        6.05969815       1.80315181       2.56210355      -0.51264465       3.63434589      -2.09199476
O        2.14346702       1.94324788       7.24650766       0.56871432       0.37736843       0.29866154
O        9.19915462       7.04423987       0.76698561      -2.66620266      -0.62815301       2.50792712
O        7.76066653      10.87902795       9.74918868       1.68209036       0.35186260       0.37097819
O        8.25432415       6.43507628       7.57399651      -2.26517230      -0.21790756      -0.37651296
O        6.49968708       5.64130776       3.38498899       0.89223668      -0.97684050      -0.00652459
O       10.58926991       4.16502855       9.21317914       2.23907494      -2.47627002      -0.40142098
O        7.11009248       8.07615495       2.47980412       1.16240601       4.06781688      -0.53551043
O        9.89870104       8.69410204       6.20132804       1.47711744      -0.94932422      -1.20444248
O        0.36990286       2.64524348       3.14025564       0.44039006      -1.43595554      -1.14608536
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.49283758 stress="0.04265355120827887 -0.0030002411704146623 -0.019851678021689433 -0.0030002411704146623 0.041394974230047135 0.012632788793219172 -0.019851678021689433 0.012632788793219172 0.037521844495510444" free_energy=-2694.49283758 pbc="T T T" config_type=melt 
Hf       0.42328364       8.66496480       4.82943197       3.15985691       1.81003160      -4.40236633
Hf       9.34915936       0.33327790       2.58846017       3.35147190       1.19102165       1.66326097
Hf       8.80491569       3.81671047      10.10280111       3.04516239      -2.63474553       0.88075118
Hf       6.76008851       9.99121304       0.31551674      -5.66618481      -0.76644207      -1.08139066
Hf       3.20908681      10.48246569       2.64737165      -1.80666742      -2.28501470      -1.03461056
Hf       6.40410755       2.95013489       6.70161477      -0.79027351       1.49065741      -2.09214298
Hf       0.77955684       8.73462813       0.54946426       2.99494959       1.25882113       0.95766110
Hf       4.85501484       5.14456018       9.97520230       5.80564329       2.27425381       5.29716885
Hf       7.22386747       6.44647657       1.62698394      -3.48417629      -0.64925634       3.59784593
Hf       7.25016555       1.13261078       8.58745254      -3.10141739      -1.86017538       5.34064806
Hf       6.56073630       9.14452003       3.91480349      -1.53593497      -1.71529753      -2.97907129
Hf       9.58102857       0.47694755      10.48787443       1.56812555       0.39799664       0.24850104
Hf       2.16847453       5.57816558       3.97739097      -0.55569428      -1.67615985       1.04468398
Hf       8.34381483      10.43290707       5.87181343       0.74443375       1.57628172       0.29441349
Hf       0.97617752       2.27982967       1.39454525       1.50179512      -1.46166894       1.55015767
Hf      10.24267958       5.99974912       2.04755282       2.70760360       1.58519670      -4.21793896
Hf      10.48498762       3.62970067       4.43481284       0.93465841      -0.53590284       0.27130105
Hf      10.01333263       7.00256572       7.12609423      -4.04903345      -2.89384007      -3.08769907
Hf       1.12144530       0.58443632       6.08261203       0.67662030       1.68898627      -1.14411769
Hf       5.43846160       5.65719133       5.56350516       0.88608665      -0.95593385      -2.30381289
Hf       3.86156577       2.24640787       3.73416301      -1.88035386       4.58292528      -0.32598295
Hf       3.77796578       7.37904804       1.23234804       0.42770246       1.64869942      -1.32555673
Hf       2.83661525       5.97093500       7.53244076       1.30835313       2.30169852       0.62041297
Hf       1.56752308       9.91731491       8.54375829      -0.99466270       1.37592159       1.71592042
Hf       4.19712136       8.59545697       9.07523413       3.61876825      -0.41608047      -0.10167469
Hf       1.12426836       4.86138926      10.37879253       2.50771655      -0.08936724       2.31341294
Hf       7.39743499       3.44133844       3.55394983       0.42623353      -2.45548166       0.67123534
Hf       4.83086371      10.59407963       5.70268709      -1.86932929      -0.08175619       1.48584491
Hf       3.44100689       1.82251188       8.91864559       0.86951341       4.35967530       0.19479506
Hf       7.79058062       7.19462171       9.22086468      -1.95260170       2.98317549      -3.69747084
Hf       5.72787820       2.50292927       0.73674196       0.55176513      -2.96026802      -4.30823842
Hf       0.37237880       2.94044003       8.05790139       4.87651058      -4.85707726      -1.69429772
O        1.53463566       4.98769251       8.16866062      -5.80980094      -2.29723927      -0.52569964
O        0.64387485       0.21010017       1.69647077      -2.43787351      -1.84969093       0.79544201
O        7.87392370       3.60667550       5.43442140       0.73875892      -1.27353160       0.43165844
O        5.33070359       6.76477927       8.88202697      -1.73240037       0.19364077      -0.77733756
O        3.24038454       6.25825641      10.75313690       2.75097723       0.50866652       1.26416026
O        4.21594638       3.18403509      10.69797305       2.33190132      -0.87935214       0.19321211
O        2.44087783       8.57835915       2.15754186      -1.33400234       1.69864257      -3.53098821
O       10.45497490       4.76865666      11.03360827      -1.49486185       0.07259430       1.03208158
O        5.46057342       3.66902561       4.91519546      -0.94346023      -1.42084357      -0.48651217
O        0.33417471       5.35672254       3.39772405      -0.07220982      -2.53779566       0.69809226
O        1.10858983       6.91240382       0.03956608      -2.94337351       1.25603359       1.00759561
O       10.50935024       2.01243981       0.26290826      -2.75744556      -0.67430233      -1.14030409
O        5.63838685       0.60892734      10.97801556       0.36430585       1.03205528       0.19708637
O        7.68632010       1.96059873       0.29416279       0.35859746       3.21850310       0.30388294
O       10.69251743       0.43284577       5.02841953      -3.07405256      -2.79954904      -1.02967885
O       10.17352419       5.51952722       5.60929393       0.48387488       0.16741677       1.72730186
O        9.21216281       4.51981458       2.35305070      -3.07168805      -1.58082955       2.20452605
O        0.23921841       0.18586429       7.97874858      -0.53175924       0.76690420      -0.41050522
O        1.59309574       2.75213878       9.71139879      -0.69914596       1.20369908      -0.23011096
O        1.85071099       7.74096246       8.31834892       1.91990646      -0.26860204      -1.07218246
O        2.47636517       3.68046911       4.35070013       2.35661194      -2.89108930      -1.87768392
O        8.50562662      10.40837818       1.03857229       3.28072921       3.07092845       0.74906598
O        6.26601681       8.81881203       9.46654626      -0.19307943       1.41533599       2.65882797
O        9.57531127       7.94023059       8.75304707      -0.17109063       0.11249572       0.80553252
O        6.62767443       2.96908177       8.78325861       0.42473887       0.94326844       0.21743927
O        4.36530701       9.38976631       7.28509663      -1.97079508      -0.63963194       2.45267786
O        3.24126802       6.32101150       2.68743257       2.61797456      -0.70885620      -1.09893304
O        4.97500309       1.40349481       7.12680066       2.11457523       0.01407385       0.64965497
O        0.34572384       2.53376927       6.11895019      -1.92243524       2.97198985      -0.98607365
O        8.47039754       5.58617101       9.70945899      -1.40185521      -1.96859418       1.04307189
O        3.52552713       4.73362162       9.03956619      -6.15764085      -2.80014927      -7.81834957
O        6.14816784       5.17278772       0.55700995       0.72162311      -3.23898918      -0.25854427
O        3.39093822       5.32867072       5.66520631       2.36751242       2.76789070       2.28248741
O        1.79036732       9.96755308       6.55233700      -0.13963916      -2.91130692       0.92932462
O        4.09232025       9.40539985       4.04128290       4.92589059       1.02490064       1.86649650
O        2.84824125       0.23625341       9.35390533      -0.92990242      -4.20077287       0.07997812
O        8.17437337       1.15581301       7.05581355       0.42552019      -2.21416528      -6.70886899
O        2.71592358       9.30015511      10.42877423      -0.43665592      -2.79906066      -0.18502614
O       10.77299392       7.76060955       2.83403301       0.59320918       2.39047280       0.75152621
O        6.23363632       0.14461044       4.37859101       0.56525220      -1.49518433       1.14060723
O        1.65219694       4.06097352       1.03389030      -0.15437639       1.71238835      -1.55959756
O        5.75203244       4.69465357       7.18476424      -0.41439696       1.16480501       0.37669512
O        1.90796759      10.13164089       4.07874890      -4.09910936      -0.78974002       0.58837328
O        0.08984923      10.27255690      10.37662615      -0.61474761      -2.21835183      -0.07510060
O        6.57020190       9.75341937       6.62450971       4.27124508       1.46039307      -2.81132550
O        8.99518995       1.89163206       9.04716875       2.30909761       0.56051183       2.32519725
O        3.49620462       0.82468139       4.91705906      -0.18781956       0.44870891      -0.70638184
O        5.99664938       7.51439759       4.96239587       0.36938963      -0.08673312      -0.62925989
O        9.17286398       2.21521332       3.41956751      -2.13152232      -1.55993929      -0.35623023
O        8.49901339      10.12745029       3.76138711       0.23025399       1.36475742       3.13280445
O        1.46609018       7.06884563       5.01501180      -0.95438243       2.46132055       2.15547112
O        5.85512502       7.55223013       0.89058287      -2.75329077       0.95070879      -0.84364241
O        2.88436937       1.58479896       1.80952279       2.82097961      -0.76353177       3.59373557
O        4.82652761       9.94965508       1.33550437       0.25191632      -0.68108988       1.54176273
O        5.72833316       2.41376858       2.66229932      -0.50852203       0.26449037       0.97711313
O        2.23990161       1.72950037       7.49339207      -0.22612214       1.24786378      -2.01099386
O        8.75253513       6.95082694       0.83200438       3.17671186       0.31162610      -1.62456444
O        7.78863493      10.86463710       9.83282022       1.35933378      -1.38914455      -0.12986006
O        7.93578197       6.43441839       7.35729777       2.45949184       2.16859476       0.60495568
O        6.97049758       5.17760677       3.46027888      -1.45587294       5.05651477      -1.16261199
O       10.29983343       4.10385083       8.64177090      -4.25856464       3.21215279       2.17060301
O        7.51198017       8.63287277       2.29470480      -2.82979942      -1.17911392       1.53731354
O        9.71626760       8.71221308       5.85058943       0.44108000      -0.32634068       1.37072258
O        0.48509604       2.54036361       3.25355380      -0.49440574       0.99829760      -0.16175356
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.40062518 stress="0.039052476760494746 -0.008775212119235539 0.007233905394408312 -0.008775212119235539 0.043532182010728795 0.013240145708410029 0.007233905394408312 0.013240145708410029 0.05855533383900942" free_energy=-2696.40062518 pbc="T T T" config_type=melt 
Hf       0.61001975       8.46956315       4.41952852      -0.11728934       0.29273926       3.98765874
Hf       8.62145604       0.28861642       3.48471047      -0.35922505      -1.98186386       2.61892661
Hf       8.73936854       2.84823980       0.76611234      -0.90159732      -0.27152325      -0.00624941
Hf       7.78198483      10.74488833      10.72600110       1.57433882      -0.53771109      -0.63158714
Hf       5.15357516       1.87058633       1.37170824       1.43620909      -2.71700842      -5.46039607
Hf       7.52497582       3.25919413       8.41667609      -0.87378396       2.70066339      -2.24239995
Hf       1.85329623       9.55541238       0.90925517      -1.43433514      -2.05399781      -2.57668279
Hf       4.40322653       9.07851159       9.97362427       2.41943298       0.87968255      -1.79552334
Hf       6.74989604       5.65457098       2.37912519       1.25795514      -3.74587007       1.47720465
Hf      10.61463675       3.93258098       8.45637734       1.94089278      -1.43915131      -3.74623021
Hf       5.93224874       9.29092265       1.79358713       4.58732847      -1.50894680      -1.68982680
Hf       0.30399271       1.51433846       3.64851170       0.11406384       3.92971358       0.90477287
Hf       0.48904750       5.29798678       4.14310801       1.35165613      -0.34472821       0.98755091
Hf       9.88906615       7.09385047       6.73601258       0.97022701       0.32665919       0.60101814
Hf       1.10777921       3.27747101       0.25955382       8.96346939      -0.85720426       0.71319544
Hf      10.33790934       5.76137165       1.23919719       1.39072546       1.34425509       3.38203707
Hf       8.63450378       3.58078895       4.82808087       4.28551560       2.40327231       2.48158258
Hf       7.68363056       6.84992464       9.47234909       2.49327153      -0.54755008      -0.51890996
Hf       3.60938570      10.51961713       3.85385680      -4.95364701      -0.02794495       4.54081578
Hf       4.10147629       5.37396088       5.59052611      -1.63246925       3.42626826       0.14791443
Hf       3.43977363       3.20372138       3.29622639      -7.05500727       0.93503094      -4.00362581
Hf       3.10029603       6.35848005       1.31532457      -2.84944560      -2.15277911      -1.74140622
Hf       2.43774655       2.89693882       6.40624283      -3.61515230       2.11325056       3.25732441
Hf       0.08592388       0.68748757       9.84620729      -0.45488462       0.25403413      -6.41999450
Hf       2.27248913       7.17955698       7.36718779      -2.90050526      -1.59011058      -1.64204182
Hf       0.45097969       7.10711403      10.05047708       1.72275183      -0.55269603      -2.96802701
Hf       5.90967863       1.41305550       4.92693120       1.97850586       0.28757098      -0.24014003
Hf       7.10906793      10.11983962       7.33660515       1.00524321       0.68329351      -1.14390520
Hf       4.48043411       5.63988735       9.24695260      -0.15216864      -2.66058161      -0.88410804
Hf       6.59366471       6.71971093       6.44256011       1.04514273       4.72848358      -3.11347155
Hf       4.34730016       1.44117630       8.52390761       6.61118276       1.80245170       4.91229862
Hf       1.92625579      10.57711620       7.39776133       0.26358866      -2.80593786      -1.69106400
O        8.85620195       8.06117174       8.16902006      -4.08451978      -1.70141308       2.10828155
O        1.65541497       9.09040427       2.98298755       2.47008611       2.38498016      -4.42686286
O        9.19399412       3.19640716       7.20519106      -2.18188495       0.82987557       0.91328990
O        3.78867808       7.44523731       6.39599915       3.69351087      -2.19077633      -0.40650560
O        2.58993490       6.77632385       9.26246529       2.69396424      -0.09149103       1.46487038
O        4.31807339       5.53895927       0.05516174      -0.09781943       1.48344130      -0.62694410
O        4.63226780      10.31188773       0.97730504      -0.57220572       2.62242046      -1.79448485
O        9.11723362       1.88528318       2.52666587       0.77168125       1.29011508      -4.22280758
O        4.25476849       3.15848243       4.92842692       3.02076851      -0.12303925       3.65695581
O        8.45675266       5.02418972       3.50593514      -3.02477265       2.02235183      -2.65457252
O        1.05796290       7.13069480       0.83602759       0.37239197      -0.36399469       1.41771717
O        1.51795436      11.01809669      10.60209683       2.63295994       0.62080171       4.16662603
O        9.68534151       0.63599038      10.89984731      -1.87299831       0.61477543       2.35922957
O        1.54077160       1.82754364       2.17525471      -1.70807400      -0.40120293      -0.60157051
O        8.42345693      10.50845465       8.80093880      -1.61376115       0.51592053       1.19179292
O        2.02087409       4.14501981       4.94400870       2.55013220       1.44247998      -3.21311081
O        5.87257051       3.57992213       1.77766424      -0.56511452      -0.13582620       0.96208182
O        0.31817096       6.93018586       8.02448426      -0.28109618      -1.37717788       2.04211696
O       10.66958567       3.83187061       0.99428901      -8.74747745      -0.42010764       1.66127383
O        2.19258768       5.16142075       7.02465899       3.15154315       0.89083941       0.10811067
O        2.05748105       1.81521677       4.60406791       0.07861645      -1.49992486       1.62876745
O        4.34557940       1.23517776      10.50134681      -0.38157550       1.47431243      -0.81642533
O        8.09356711       4.78407272       0.92200734       1.20882618      -0.12466622       0.16773532
O        9.65201457       6.82047761      10.56209335      -0.84945780      -1.28277913       1.83201147
O        8.63111803       2.64276808       9.77951319       2.27533243       1.36492653       1.89278101
O        2.71808308       9.50262195       8.94316671       2.45137229       0.05994813      -1.71789398
O        3.50861435       8.43813690       0.63849932      -1.33654792      -2.12145701      -0.42611379
O        6.86641200       3.10431135       4.50815760      -3.22871674      -1.06512256       0.25875933
O        8.55897253       5.44502907       8.26850884       0.40747664       0.18245295       0.26316768
O        3.86303939       5.28095559       2.60204806       1.56809765      -0.86878057       3.93443413
O        1.00478972       4.85875837      10.27233053      -2.45137336       2.98009256      -0.77878377
O        6.77734773       1.36597316      10.97866424       1.17736579       0.06475178       2.79701332
O        4.73690508       9.30394873       3.24003955       1.78249365      -3.64107429       0.18900606
O        0.35127376       0.29630862       7.72170247      -1.90557503      -0.33858429       2.61269710
O        6.67492293       0.82323221       3.00089733      -1.12022015      -0.41785511       0.53953966
O        6.23739951       2.13900041       7.27244586      -0.36898726      -1.61963846      -0.00580466
O        6.21305577       8.61651458       6.63390323       0.82618039      -1.45981919       0.47926568
O        5.44905128      10.48505038       8.47014573      -0.65367235       0.72642306       0.51378413
O        1.86472485       7.13855105       5.14192073      -3.20301680      -1.30224837      -2.32778142
O       10.56845077       6.79582276       3.28809834       0.52783314       1.30952013      -1.56508885
O       10.53353069       3.71810994       4.04735331       1.12876125      -3.48065850      -2.21727776
O        6.48870576       4.86583422       9.32584506      -0.56371321       0.06330837       0.54256139
O        2.15811578       9.59019450       5.56400177       0.15887841       2.53140560       0.00878542
O        0.93363189       8.90697939      10.25884683      -1.15749827       0.46856074       2.14160974
O        8.33188605       6.95830988       5.66027030      -1.80332375      -0.88539642      -0.95258806
O        0.79645285       2.59653058       9.51979175      -2.57839082      -2.38296858       1.35915089
O        4.07421687       1.13148094       3.04336377       1.31046370       3.24747672      -1.06942097
O        4.78217680      10.84212709       5.31187324       0.24629034       2.49458251       0.58724491
O        7.82494299      10.66265966       5.32265818      -1.83507983       1.29037355       0.25863139
O        6.59524429       7.32300504       1.46429300      -0.62064895      -0.50384873       1.61612895
O       10.61603328       5.31686356       5.76796400      -1.56664066       2.10250857       3.06934162
O        5.65666417       6.32669859       4.62167746       0.19848997      -1.37093074       0.19535789
O        3.85458122       3.39584879       8.16072906       0.31306015      -0.63499436      -0.44869664
O        5.56958612       7.27178364       9.07719614       0.00908813       1.07992506       0.52264652
O        2.93012082       3.54252732       0.88703850       1.74296212      -1.43114619       1.12382940
O        2.69086319       1.22910723       7.88011929      -2.89837633      -1.44819911      -3.45988623
O        8.48965264       9.84612954       1.37355395      -2.88146575       1.89190007       0.73430708
O       10.82492285      10.84559193       3.96360703      -1.26249820      -0.82813338      -1.25850189
O        5.36613206       5.39250022       7.04278969      -1.66004637      -2.64924284       0.63741552
O        1.23996337       5.02131369       2.13731131      -0.38647311       1.12205588      -0.25155229
O        0.54310139       2.92899653       7.17757376       1.77575016       1.39587491      -0.64265379
O        6.48792369       9.01274917      10.70806456      -0.49862643       1.48340663      -0.18519416
O       10.83848886       8.79086529       6.42786214       0.46216918      -1.14740160      -3.21278160
O        9.08178327       1.76822640       4.80301449       0.84311194      -3.05367182      -0.17172602
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2701.34369413 stress="0.059945480612520495 0.003123779878588527 -0.0029777273666731067 0.003123779878588527 0.05330488655948312 -0.010914832985933931 -0.0029777273666731067 -0.010914832985933931 0.02917594219834468" free_energy=-2701.34369413 pbc="T T T" config_type=melt 
Hf       9.85323816       8.27001822       3.97518915       0.16218011      -2.55819028       5.36698206
Hf       8.45240778      10.17856383       1.98613962      -4.32078278       0.35180115       0.71732236
Hf       7.87777385       2.03008345      10.64357449       1.06184123       5.01147050      -0.51828808
Hf       8.00216396      10.15745480       9.86968942       1.66122636      -0.35751799      -0.06561669
Hf       5.28490671       1.72880927       1.40022780      -2.47294539       0.78183373       0.46155408
Hf       8.17287254       4.11343950       7.04886777      -1.19502689       0.00704322       2.03284180
Hf       1.58444697       8.97730038       1.47269074       1.81143383      -1.43274018       1.05130175
Hf       3.90593846       8.63076714       9.44199548      -0.37995248       0.26572352       1.97533195
Hf       6.78396640       4.61687673       2.84123460      -0.56643028      -0.13470214      -2.16777438
Hf       0.04433515       3.93943235      10.00355036      -1.92333517      -3.94487458      -0.16702716
Hf       5.01886684       9.17250477       1.15041837      -1.55356777       1.96388576       3.21352285
Hf       0.26395824       0.79211063       5.12935183       1.65126762      -4.02962009      -1.10312978
Hf       1.33019448       6.01877586       3.89908365      -1.81355134       2.74426549       1.28530041
Hf       9.14515115       8.00798245       7.56010772       1.13813269      -1.97678106      -3.17173406
Hf       0.53233344       2.03249764       1.91123960       4.42426243      -0.92555393      -1.58096628
Hf       9.87118525       5.58866284       1.53132399       1.02392184      -3.23885603      -4.08510335
Hf       9.71623461       3.49611798       4.30511096       2.98796723      -0.43946884       0.28896540
Hf       7.72033415       6.90132142      10.69592063       1.01913225       1.30166534       0.05331307
Hf       3.20858153      10.93743116       4.15922616       1.66027523       2.93139167      -1.94642981
Hf       4.80376579       5.37117148       6.06519709      -3.09664527       2.93770519      -1.16705153
Hf       3.60320155       3.48303969       3.35214199      -6.58077939      -5.00932060       2.41993621
Hf       3.12351181       5.61319062       0.65728003      -3.85773471       0.69739302       0.45705441
Hf       1.94644514       3.64825779       6.53946931       0.27188097       2.75707577       2.60697133
Hf       0.49283445       0.07617270      10.30779710       1.62134179       0.50321779       2.72205400
Hf       2.89957472       8.44728306       6.03884314      -0.17227473      -5.67309130      -2.91994219
Hf       0.41305862       6.94289260       9.75344403       3.47655221       1.58925627       1.96713921
Hf       5.99219799       1.94194243       5.32481357      -3.50370063      -4.51414668      -1.66537610
Hf       8.61016893       0.68606116       6.85560751      -0.43267196      -0.37990433      -1.60363068
Hf       5.05530063       4.56208498       9.11367581       1.03049576      -0.07581275       0.38477980
Hf       6.17805472       8.25810555       4.79209637      -2.82154344       0.79804687      -1.21681532
Hf       4.97057058       1.24150786       8.90325752      -1.56915557       0.96048615       0.44406458
Hf       2.61750544      10.99634831       7.62637229      -0.29183265       2.79712835      -1.28085877
O        8.10270983      10.04176577       7.69719946       0.14282618       0.39343215       1.15621894
O        1.75734493       7.95056424       3.84501621      -1.23491322       2.18958286      -0.77568386
O        8.86136589       2.94516644       9.19434356      -1.56966109      -2.54941673      -0.84518546
O        1.91094759       6.59620808       5.94178865       2.57103390       0.67532675      -1.46797000
O       10.89319176       7.03673039       8.00910685      -1.86783861       2.12787428       0.99207640
O        4.42439078       4.38331398      10.88433262      -2.74822851       1.28455856       0.25046998
O        4.19344514       1.42064407      10.98196802       2.20410100       0.35227347      -1.76402795
O        8.69442848       0.69370538       1.03768992       0.59424696       0.93237535      -2.83640137
O        5.75407787       3.36308555       3.98064544       3.95658884       1.31469394       0.84043995
O        8.76357232       3.99028032       2.72180294      -3.19124538       1.40883499       0.63717490
O        1.13422591       6.63516336       1.45093192      -0.26747772       3.02471079       0.10911123
O        1.10074146      11.01137605       1.12271343      -0.77844773      -2.25179504      -1.14787088
O        7.94418638       8.86500911       0.77299626       1.13725167       1.27087098      -2.33845416
O        1.59292702       0.84114087       3.26635929      -2.06008093      -1.17332955       4.51091257
O        9.90077579      10.92969253       9.67765798      -5.12733866      -0.76121334      -0.58148753
O        3.76012398       3.69970100       5.30022225      -0.95091405       1.90178601       2.63651898
O        6.84805582       3.24641141       1.01136407      -0.56511652      -2.17523857       0.46119607
O        8.53744541       8.39415186       9.45490105      -0.38019288      -2.37542425      -0.26813099
O       10.73563754       3.72466675       1.73559244       0.85837750       1.10757774       3.23234160
O        3.57852593       5.01281054       7.64362707       1.11071716      -0.50019135       0.03838134
O        1.56355463       1.86384159       5.86670880       0.29893664       1.39588952       1.63580084
O        6.80907754       0.64333625       9.52737244       1.99686644      -2.19132843       1.36825182
O        7.79374056       6.21117307       1.39728378       0.42611279      -1.45922632       2.39722980
O        9.84883863       6.57907093      10.73709661      -0.10281213       1.17159713       1.05670345
O        9.46359369       4.32164331      10.87101408       0.37144374       0.56359670       1.33551689
O        2.43253740       8.74367232       8.10946912       0.65560656       2.76525974      -1.94459552
O        3.76457427      10.13492501      10.84314186      -0.11773755      -4.18148606      -0.27909011
O        6.04466108       4.68303990       7.18833526       3.48960103      -1.65269985       0.22012845
O        8.29649990       5.65268561       7.97860807       1.68606271       3.31565173       0.19621839
O        4.68254951       4.26442381       2.29177534       6.20996528       6.02706322      -7.07510922
O        1.18681385       4.81281254       0.10593529       1.93298866       0.74500625      -2.47724088
O        6.32568993       0.11609611       1.54177338      -1.10421107      -0.56811876      -0.75795466
O        3.40210348       9.93650393       2.63354007      -0.46891667      -1.67660894      -5.96358180
O        1.38947673       0.84450475       8.81835852       1.69593950      -1.93984577      -1.81585746
O        8.54010074       4.73910790       5.13386620      -1.56490643      -0.58634206       1.74560224
O        6.32443179       1.87393354       7.10350946       2.06237748      -0.16974465       2.75065741
O        4.17525035       8.93980928       4.52725165      -0.13562093       1.05298856       2.72745354
O        4.49872321      10.32474086       8.29641205      -1.50405398       0.94712200      -0.21795418
O        9.90287619       7.51648511       5.86472891       1.92652827       0.47270355      -2.64963096
O       10.48523343       6.67086940       3.10474654      -1.54441600      -0.42807845       1.99557124
O       10.10244111       1.43022275       3.88228050      -0.81763042       2.81051444      -1.12679392
O        6.38641059       5.78986266      10.04281365      -1.47447963      -0.52223776      -1.86348516
O        1.98750572      10.39619404       5.64620590       0.02860317      -1.16168040       2.87461858
O        0.73240264       8.81131743      10.39574297       0.42422574       1.43097099       1.76784285
O        7.99248886       8.57626285       5.29839842       0.38526628       0.63151764      -0.71800634
O        0.15617201       2.07762553      10.96859194       0.43134266      -1.07389504      -0.92035574
O        4.04076652       1.58411019       3.17201523       3.12253837      -1.79614680      -1.07494170
O        4.54352064       0.55841315       5.45451878       1.08478104       0.17653727       0.50717921
O        7.67679585       0.98981984       5.10484904       0.98241079      -0.76673668       0.58416526
O        3.51153626       7.68745539       1.27072285       1.42525790       0.17349461      -0.68977816
O        0.58025283       4.41931414       5.06314578      -1.26541584      -1.54692618      -0.64772462
O        5.76631366       6.41776319       4.37235599       1.16012895      -3.30064002      -1.26551530
O        6.00155852       2.76944376       9.28299264       0.01290713       3.82469908       1.46891413
O        2.69261050       6.91153644       9.94271662       1.29568018      -0.22290236       0.83665144
O        2.40547358       2.68349555       1.84962024      -2.61990724      -0.31280844      -0.97815753
O        3.45928432       2.03912831       7.58437225       0.88993173      -2.19477587       2.26523688
O        6.65465605       9.07238831       2.96136135      -0.15161780      -0.17581876      -0.06648881
O       10.19214295       9.32618761       2.30600268       0.75677519       0.23862640       1.35108915
O        4.92639371       7.58022675       6.42018694      -1.36550332      -0.98918167       1.65774458
O        2.19146094       4.75295548       2.83040522       1.29706837       2.33697081      -0.14121206
O        0.81053346       4.44955779       8.05655462       0.05210154      -2.01165948       0.97148743
O        5.89807741       8.52639178      10.67865008      -0.62735780      -0.93516074      -2.19166341
O       10.52683494      10.51546752       6.35324381      -2.12239721       2.63124122      -0.71994385
O        9.44125007       2.54717666       6.62683304       0.60186689      -0.75349945      -1.75730305
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.95031624 stress="0.02993824209346496 0.014170451519048905 -0.005429684466158452 0.014170451519048905 0.03908421839206006 -0.003987639531782637 -0.005429684466158452 -0.003987639531782637 0.020701629227019114" free_energy=-2700.95031624 pbc="T T T" config_type=melt 
Hf       9.77423684       8.27462190       4.04749371       0.53041823      -1.70736134       2.33486782
Hf       8.44008391      10.12852771       1.96696349      -1.38013499       1.59236903      -3.28931748
Hf       7.86817784       1.91128747      10.67783646       0.22095910       4.31464863      -1.72871370
Hf       8.08733820      10.07602719       9.79148707       1.93990269      -0.88888394       1.04379374
Hf       5.35033224       1.86504419       1.41598152      -4.00952020      -2.48163888      -3.92713022
Hf       8.18531904       4.05355756       7.07609998       0.77400276       3.42587402       2.70851160
Hf       1.53067421       8.98629348       1.55512068      -0.78118022      -4.54267381      -0.77613849
Hf       3.87545023       8.67221604       9.66094113       1.50155378      -2.05343711      -4.83216314
Hf       6.91575558       4.53035061       2.70753561      -6.13165599       4.06394431       1.24261099
Hf      11.08782033       3.97533932       9.93397844       0.82685813      -3.13212416       0.13650297
Hf       5.11861931       9.14023402       1.17728382      -2.66746845      -0.17156047       0.88592448
Hf       0.20200866       0.81156612       4.96059847      -3.15752360       1.41132086       4.78818418
Hf       1.24858549       6.01078531       3.85865297      -1.29977502       4.32738129      -0.62087263
Hf       9.10635359       7.96761231       7.55675517      -5.41322350       0.16488994      -4.19351626
Hf       0.65463569       2.05380795       1.94030053      -1.41262613      -0.36913163      -1.57952139
Hf       9.92776019       5.55475975       1.50527138       4.17311629      -1.14582901      -2.99456350
Hf       9.71755639       3.48522263       4.29843208      -1.53040944       0.95358348      -0.16186072
Hf       7.68952691       6.86010023      10.79207808       0.81109951      -0.03365358      -3.52480097
Hf       3.21711501      10.84783795       4.11308118       1.76516486       0.35893498      -1.18014723
Hf       4.78374739       5.39746634       6.14413164       2.63570010       1.39073347      -1.55786560
Hf       3.59474349       3.52021369       3.40576725       0.95825011       0.96390010      -3.43767933
Hf       3.09685863       5.73419020       0.70865004      -0.72174213       2.84526328      -2.10989094
Hf       1.92203376       3.76258060       6.60674099       0.81981087       2.83566815       1.11198763
Hf       0.43649688       0.09965284      10.40459211      -2.94671495       0.46748488      -3.97782227
Hf       2.81242791       8.38105858       5.96715826       0.51354639      -3.06619911      -0.01016026
Hf       0.34734630       7.06276544       9.56788997       1.03667301       0.68382971       5.41848736
Hf       6.04654345       1.86463133       5.41200558      -1.23010649      -2.06022219       1.82155781
Hf       8.51409168       0.75091488       6.89266932       0.02909201      -1.94556980       1.30500629
Hf       5.10489802       4.54929293       9.16720621       0.27528169      -2.47228578       1.44504252
Hf       6.21678219       8.26612586       4.75438445      -2.57505912      -2.71053719      -0.53165053
Hf       5.07119464       1.13818847       8.84304880       5.29347227      -0.16720071       5.16792347
Hf       2.53250414      11.08698883       7.66545653       2.28168314       1.96478612      -1.35183173
O        7.98547010      10.21354267       7.89161610       0.22985297      -2.99155826      -3.83733976
O        1.84244465       8.04805780       3.83738276      -1.62367583      -0.28696495       0.89961801
O        8.85878709       2.77268512       9.32792692       1.89799870      -0.19836228      -1.68971121
O        2.15441980       6.54715262       6.15753115      -0.09868672      -1.45457140      -2.87084439
O       10.49868848       6.99348132       7.92758261       5.31728569      -1.27484156       0.66812438
O        4.13127431       4.48867579      10.83645654      -0.52085586      -0.12712403      -1.37159977
O        4.38187791       1.71280230      10.79963021       1.19783703      -1.60562425       0.53373951
O        8.92051885       0.46331801       0.48470728      -0.43625525      -1.40900951       2.39674743
O        6.19668081       3.79772416       4.57937763      -1.32325609      -3.41373327      -2.12594561
O        8.50101583       3.75609755       2.74615445       4.22746803      -2.23974604       0.41640564
O        1.00534375       6.99523329       1.30883497       0.12284698       0.14587081       0.81371573
O        0.95520799      10.80492733       1.02594630      -0.33303160       1.89682275       1.82925129
O        7.98619231       9.01430543       0.45329981      -0.72519185      -0.96476072       1.99293257
O        1.33191524       0.64534391       3.57396523       3.16227882      -1.02926069      -3.67398106
O        9.85521183      10.66359768       9.47728222       2.07608147       0.69888892       0.12031709
O        3.68633925       3.65273940       5.42009976      -1.14637593       0.65743759      -2.61844127
O        6.76344627       3.05197722       0.96794251       1.23996658       0.37924365       2.22641116
O        8.61882903       8.08248805       9.31614520      -3.53340979       2.16690528      -0.05500531
O       10.76815220       3.82739778       2.26368530       1.58995868      -0.21175365       0.12460570
O        3.59029743       4.92371894       7.55144240       1.35303480      -1.31586158       1.28372818
O        1.51715285       2.01974869       5.92151655      -1.39152113      -1.09879739       0.14374161
O        7.28571808       0.65446053       9.35645447      -2.81968994       0.12275271       1.40839888
O        8.09753245       5.98372405       1.51834800      -3.59179048       1.40847939       0.28974512
O        9.71231648       6.79924561      10.52442152       2.36460795       0.39647827       2.76585991
O        9.53651293       4.69331546      10.69622130       0.36642849      -2.09817111       2.32689171
O        2.46224501       9.14012250       7.78004648      -1.09607083      -3.24784996       2.02291088
O        3.47254677       9.69203794      11.07556422       0.38291680       2.01411787       0.70659543
O        6.38081957       4.58441839       7.02485203      -4.38676032       0.25192039       0.22780956
O        8.27827035       5.72852765       8.18550687       1.87703711      -0.07141333      -2.51595433
O        5.04253769       4.90620503       1.99558023      -1.74660461      -2.87064046       1.41123044
O        1.21334862       5.14536546      10.85437399      -0.78820427      -0.17595474      -0.79046991
O        6.16410362       0.09386989       1.27790589       0.02013399      -0.60189790      -0.02113753
O        3.01467505       9.88885811       2.18074531       3.67528182       3.44736789       5.07531070
O        1.33952913       0.91464714       8.77501615      -0.99737807      -1.38586378       1.60707670
O        8.42100020       4.73863805       5.22791781       1.49497261      -1.34120202       0.69298807
O        6.52422697       1.78894990       7.36049648       0.65080169       0.33219402      -3.12461345
O        4.22859048       9.09312836       4.75329781       1.36895905       1.06183183      -1.21195583
O        4.28577421      10.32196157       8.38356651       1.91656243       2.01076191       1.63889859
O       10.25075509       7.06471601       5.29006221       1.32980176       1.38283197       2.48889873
O       10.43947032       6.60436501       3.13397275      -0.33097664      -0.85375931      -1.48662687
O        9.91157861       1.55152322       3.63843586       2.42072032       0.00714115       0.66969067
O        6.33728060       5.76407885       9.76582022       1.65568083       2.27425462       1.77635699
O        2.18227780      10.38603255       5.86008036      -1.88978589       0.88828201      -3.82491593
O        0.39957758       8.79108843      10.44669956       2.08290536       1.11781210      -0.84377115
O        8.14195046       8.55171352       5.23360468      -1.10797779      -0.60332858       0.05061635
O        0.39613207       2.19608406      11.00162543      -0.75487642      -0.67378821       0.59765254
O        3.99664474       1.39429923       2.94418588       1.39935737       1.98729271       1.80403118
O        4.50296301       0.57527683       5.58921166       0.79158617       1.03087840      -2.31980973
O        7.63231064       0.63026108       5.21665780      -2.31467004       1.23812105      -1.13404974
O        3.59071285       7.78085765       1.43596427       2.79726784      -1.65687052      -0.41639193
O        0.26043097       4.44851303       4.74258895       2.98986506      -0.16075709       1.45978978
O        5.73675523       6.17953711       4.13429918       1.45049775       3.66171412       1.32941507
O        6.26238347       2.96431858       9.69267795      -2.00345048       0.54870969      -2.22884302
O        3.12596399       6.96369286       9.97605434      -1.49580800      -0.57190257       0.11278226
O        2.32646272       2.74809258       1.80067064       1.23150888       1.18340919       2.13846458
O        3.78129366       1.68983666       7.81354714      -4.27423785       2.45297262      -2.44694895
O        6.73775944       9.34462932       3.03064747      -0.26473799      -1.46992004      -0.34711352
O       10.14903795       9.23799860       2.12144207      -0.32582737       0.34745947       2.19125436
O        4.92298174       7.39219230       6.53967046      -0.05837160       0.10765284      -1.11140398
O        2.57526359       5.19992563       2.49920762      -1.21349053      -1.69094886       5.56402558
O        1.28461508       4.39568550       8.27150817      -3.01581280      -1.14467920       0.27681020
O        5.81639377       8.23900172      10.50770790      -1.38702492       1.68018772       1.47821307
O       10.07420691      10.82825285       6.01778130       0.37602040      -0.91382599      -0.13900235
O        9.42749179       2.43659549       6.33864981       0.80883874       1.43864677      -0.97993359
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.05729158 stress="0.03483582908738947 0.010313903932606928 -0.025122515025779113 0.010313903932606928 0.027391581733408853 0.023621917651689653 -0.025122515025779113 0.023621917651689653 0.050636298175098175" free_energy=-2695.05729158 pbc="T T T" config_type=melt 
Hf       1.67582202       8.00351795       4.07215245      -0.20786549       3.18572167       1.30831924
Hf       8.95288590      10.47912203       4.09790715      -1.31370562       2.66631767       0.29009545
Hf       8.93695512       2.49126006       2.23054730      -4.81171185      -0.05834739      -2.41936545
Hf       7.42339018      10.89403781       0.69195252      -2.14676297      -1.12680560       2.03363822
Hf       4.70326457       9.31261616       3.46675604       4.72324975       1.31448745      -2.28411945
Hf       7.21569910       4.42120984       5.46029251      -0.96848332      -1.42342373      -0.79470293
Hf      10.45981406       9.01838595       1.07048038      -3.83502814       2.78519086       2.63516895
Hf       8.72791904       5.89111885       0.21483158       1.23650489      -0.47605739       1.03522365
Hf       6.45944323       8.02545737       0.94247170      -1.72432532       1.59631908       2.73823676
Hf       7.26766580       2.64655448       8.79677953       0.71341938       0.67719435      -0.50821940
Hf       6.72565438       8.02389956       5.35900100      -0.90551755       0.50947243      -1.72256067
Hf       9.70212378       0.79402699       9.99143864       1.03280710       1.42203982      -2.60393940
Hf      11.10390761       5.99041058       3.18610217       0.10552662      -2.98972797      -7.39352451
Hf       7.32625828      10.77026972       6.98868937      -0.54906913       2.64257823      -1.93718528
Hf       1.14770917       0.22174805       4.05754201       2.38569110       1.56607916       1.49497933
Hf       0.67064044       3.24071421       0.13709752      -3.68013560       1.27980822      -0.18776571
Hf      10.60686524       2.71771453       5.42331412       1.37505386      -4.23402125      -1.52485882
Hf       9.68345803       6.32181489       6.20561049      -1.91837824       2.44639375       0.57800287
Hf       3.60423931       2.71985781       4.68378632       0.21064717      -5.16255589       1.76876300
Hf       4.14188275       5.77494477       4.98517857       2.07709543       2.63230055       7.18418384
Hf       3.08667759       4.07492529       1.83128050       0.37384740       2.54408539      -3.85449309
Hf       2.63350730       7.83991875       0.88169451       2.30863136       0.13061006      -3.83131402
Hf       2.80577770       5.89312107       8.48903196       3.60840561       5.15056843       0.00321468
Hf       0.92141220       9.79559558       7.04276803      -0.52274605       0.88138930      -0.66188872
Hf       5.05080281       9.01918891       8.89229531       6.45407414      -2.77470124       1.29111523
Hf       5.17048416       5.54732358      10.04738623       0.84495943       0.12678071       0.83111001
Hf       6.34471800       4.32290244       1.93938817       1.49446457      -3.37223193       1.45686421
Hf       3.80423742       0.00006098       7.39536058       0.26492270       3.05990894      -7.34166315
Hf       2.36723084       2.87876969       8.33442431       1.50112695       0.98663051      -3.30350419
Hf       8.79354128       8.24565138       8.96703549       0.86224131      -0.64939543       1.92314326
Hf       2.24365457       0.24506290      10.56017666       1.01242211      -2.72023396      -1.82343733
Hf      10.60091501       4.62993814       8.41413905      -0.43448719      -4.22626612       3.17464080
O        1.21734073       4.17171087       2.58856591      -0.28026541       0.08148547      -0.34938361
O        0.74303185       8.19805455       0.32850328       3.80223645      -0.79992647      -0.39896497
O        7.73596569       3.64043152       3.54546723       0.31790793       0.23652428      -1.16769490
O        2.81312546       9.36956586       6.93045377      -0.76298344      -2.98852069       1.61951897
O        3.58060701       6.92711256      10.43599670      -0.99898194      -0.07692009      -0.46833038
O        7.47296469       0.73167188       9.79751705       1.66463085       1.41570159       2.19698998
O        2.05757813       6.61885283       2.25139287      -3.11974014       0.43056522       4.27525424
O       10.88404316       0.24611466       5.36520292       0.09684683      -0.38273164      -0.64832580
O        3.79960742       4.78374950       3.54569026      -2.63552098      -2.36917537      -3.35216918
O        2.78119093       9.64991527       3.80120244      -4.52862470       0.37618846      -1.21174462
O       10.13265210       4.69970876      10.68079669       0.84382892       0.23936322      -1.92316590
O        9.40221070      10.91660914       0.61879581       0.28784969      -1.09702131      -2.07912587
O        0.64170558      10.79954658       9.46109764       1.00598214       0.67130078       1.59475543
O        3.88160073      10.39355425       9.12284996      -2.58166033      -0.44498523       3.47983990
O        8.67146173       0.59932744       5.60899459      -2.64751886       0.10566687       0.59392541
O        5.85265584       5.95355671       6.04853467      -0.52863605       1.23859729      -1.08837310
O       10.31253140       2.53493588       3.37619149       2.17920937      -0.28389022       3.37115047
O        0.50843833       3.61928083       6.72273058       1.18020010       1.21150974       4.02096576
O        9.90760983       2.22368881       0.34537896       1.29697028       0.46502002       1.72901840
O        2.84588759       5.39467783       6.71975225       0.75428046       0.62589350      -3.86796156
O        1.48271505       2.20278171       4.84776450      -0.68277156      -0.09638141      -2.81634905
O        6.28442220       9.58814741      10.60106951      -0.42996528      -1.97503303      -1.29447361
O        7.02725478       8.34123525       8.25820796       0.19137199       2.78298313      -2.92133648
O        9.78373822       7.68574585      10.83769113      -2.96522218      -1.47589433      -1.38251676
O        6.76027822       4.67401515       9.50355653       0.34107644      -3.08704697      -0.41378788
O        5.46885431       9.96205992       6.34104390       0.45396597      -1.66156451       4.43441723
O        4.40560940       7.81694090       1.67520690       0.95228866       1.18049295       0.61529302
O        3.20999906       1.30504413       8.87823324      -1.23293164       1.99104976       1.10316478
O        9.52129614       4.30351671       5.75010531      -2.10536947       1.81642406       0.74258200
O        6.97319445       6.18957619       1.71907576       2.84843212       0.39026319      -2.07370836
O        4.02952761       4.41203347       8.77969858      -1.02887255      -1.35739497       1.86012285
O        4.91552613       5.22724703       0.93758845      -1.80003102       1.65224270      -3.52864005
O        5.57913092       3.77852948       4.65989121      -2.52126085      -0.33603398       0.41192504
O        1.95630028       0.26118217       6.66610711      -2.19257895       1.96573222       1.06616765
O        0.19861591       8.74374696       5.35107299       3.81311603       0.85757673       0.22270406
O        3.31744906       2.74927840       6.48394513       0.04382808       0.60151597       2.93847172
O        9.46701021       2.55294840       8.74283249      -3.63163595       0.72757652      -0.25316529
O        9.37750431      10.74138861       8.46247097      -2.25385342      -3.25942047      -1.68746200
O       10.42095119       8.31758429       2.91152116       1.85526688      -2.83725560       0.11558885
O        8.32589461       9.23847544       5.34482708       1.15488852      -3.47110215       2.81171193
O        5.72990263       9.89887476       1.86138819       0.40931905       0.24840179       0.22113042
O        4.67085921       7.33228815       8.35128688      -1.81350068      -3.82721901      -0.39997826
O       11.08855964      10.88552377       2.57911441       0.09346582      -0.58478263       0.83737356
O       10.10072724       7.94851915       7.63173939       0.63787191       0.16567721      -1.79101453
O        0.04917786       6.19896283       5.01244233       1.91512803       0.20521133       1.19507489
O        8.17996917       8.95250103       1.40954279      -1.22420960       0.31833117      -0.08984147
O        3.66392321       0.67779671       4.90080595       0.72981078       2.33866921      -1.81460770
O        8.00727824       6.41010854       5.15007055       2.17820650       1.07683986       0.95070622
O        7.61809551       0.74918935       2.54893852       3.27690869       0.40838262      -1.03622085
O        5.91838471       7.64826596       3.50459903       0.52336228       0.58177168       4.18849395
O        2.11321305       4.43924502      11.08035295       1.47417028       1.32596860       0.38395639
O        7.50478147       6.91409547      10.19962500      -1.81706889       1.12461387       1.55814958
O        4.78991910       3.14361741       1.63886740      -1.96698699      -2.96189436       1.87325521
O        3.40244370       7.59332748       4.74037381       0.62775805      -1.63873813       0.33113021
O        7.09700886       3.13470706       6.93370279       1.25722153       1.31918178       0.56632488
O        0.65714885       2.58847327       9.25017541       0.95596875       1.61706625       1.28234487
O        9.67606596       5.17248615       2.32579183      -0.52143957       0.82562338      -1.18204366
O        5.97441339       1.12918626       7.71725374       1.53144192      -2.49680538      -0.14967142
O        9.14561322       5.85270972       8.27421037       0.44462970      -0.36460746      -1.77804853
O        7.43114337       3.23563680       0.65198358       0.28922182       1.86735756       1.98816669
O        2.09307368       1.99593267       0.31416742       0.85500014      -2.52647206       1.70298661
O        6.53897470      10.19236765       4.44075496      -1.05495486      -1.69358300      -1.53158080
O        1.03374613       5.79020066       8.87340752      -4.00481112      -1.36746982      -0.30936564
O        2.75731771       9.80569586       0.59844762      -0.51914097       2.58499162      -0.82776634
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.26952493 stress="0.02588551436937807 0.010728894191089173 0.010490662316372756 0.010728894191089173 0.04019184078335042 0.0008792681104637424 0.010490662316372756 0.0008792681104637424 0.027457721476446102" free_energy=-2692.28200179 pbc="T T T" config_type=melt 
Hf       0.51577388       7.45790618       3.69299325       1.85828453       1.48116166       6.05793376
Hf       9.05292771       0.43796694       3.91355569       2.80380777       1.37238380      -3.99856361
Hf       8.98484519       2.43850640       0.56470715      -0.81881788       1.14923896       1.47697187
Hf       7.84748489      10.06832743       1.05329280      -0.60593820       0.55052263       2.04184841
Hf       3.73003406      10.07309661       2.97674853      -0.40208503      -1.34981544      -2.86257013
Hf       6.28224193       5.28950106       5.99977300       0.74261134       1.71806261       0.90753009
Hf       0.98407432       8.83482467       0.42651034       2.48216130       2.23872997       4.70318007
Hf       6.30193011       4.78206962       9.67161311       0.35016092       3.07827026       5.73005338
Hf       6.65080679       6.58993163       1.38057060       2.81526632       4.13547091       0.06273350
Hf       6.42500954       2.33448992       8.60122959       2.67142792       0.03779256      -3.65379374
Hf       6.77640049       8.66500167       3.77850771       0.33173396       0.71080887      -0.49327905
Hf      10.48947168      10.92823324       9.89009481       3.09731311       0.45731103       2.18729895
Hf       1.42277602       4.12700274       4.63329768       2.68436276       1.15087084       0.40509932
Hf       8.01599188       0.04840134       6.83063565      -0.13557426      -0.82681619       0.44133378
Hf       0.41728465       1.39913105       1.73779737       3.45189646       0.59118901       1.84375945
Hf      10.46381416       4.93452376       2.15554787       1.77075965      -1.42826465      -1.25449940
Hf       9.14380072       3.29728837       5.62093781      -2.68572364       0.70497738      -4.40248789
Hf       9.30145079       8.22714247       6.54663746      -3.83648938      -4.04996640       1.11653775
Hf       1.51910897       0.39242587       5.06423697      -7.76778555      -0.21578752      -0.01091395
Hf       3.78112617       6.47879752       3.70442953       2.66918824      -2.26336708       1.10242463
Hf       3.64486570       1.98698223       3.67259275       5.16213087       9.29405138      -5.39784202
Hf       3.94191441       7.60721127       0.03288343      -0.68954386      -2.21368290       1.89515377
Hf       3.16307078       6.27691893       7.29225478      -1.45760667      -5.23819524      -1.73848455
Hf       2.59467697       9.09851200       8.24017544       0.44338369       2.67405709       0.82131084
Hf       6.07133958      10.23430438       9.57684131       1.13419363      -0.51859792       0.52547925
Hf       2.74549478       4.41579732       0.11402136      -1.01341430      -2.52551591      -0.97962734
Hf       6.65447478       3.72856133       3.08871957      -1.89469733      -4.87677044      -2.35491684
Hf       4.30981005       0.36918032       6.56353658       4.03036021       1.15083567       1.30977101
Hf       2.63537290       2.85549304       7.76884145      -0.48579493       2.21343350       1.95491037
Hf       9.05580242       7.71632405       9.73072253      -2.76699453      -0.19388316      -1.04093532
Hf       4.95555694       1.46801031       0.79084872      -7.38988270       6.84458752       0.88256772
Hf      10.39984504       2.47315813       8.40795734      -3.46676883       0.04810264       3.18608769
O        1.61878924       4.51661332       6.69322835       1.48617325       0.52632547      -0.49879225
O        0.40407319      10.75239804       0.92293758       1.02825253      -3.94493954      -2.52616847
O        7.46142289       4.19824120       4.75286507       0.78061068       1.03334124       3.21466968
O        3.84576351       7.15080673       8.87095845      -1.04069726       3.39593563       1.29625748
O        4.51857045       4.87500237      10.64062048       2.37712762       2.05451661      -2.35321532
O        6.00644288       2.32303398      10.37255396       0.14691047       2.51993723      -0.01062768
O        3.13551279       9.00969775       1.31255206      -0.71953978      -0.70709563      -1.31555220
O       10.35855465       3.05884014       1.94707671      -1.40753602      -1.20738372       0.07242060
O        5.77387046       6.01734056       4.35953639      -1.76892853      -1.56272499      -4.05751469
O        0.94749524       2.60867862       3.54523986       1.57593166      -2.69096605       1.23662588
O        2.30879264       6.49104775       0.26685582      -0.13969092       1.24653648      -1.17844318
O        9.62206349       0.64742144       1.92296278      -2.74219626       0.90333637       0.07934152
O        6.14110921       0.21282548       0.32846074       4.56245061      -6.70505462      -3.82398482
O        7.36035141       2.71353649       1.46172086      -2.29299875      -1.01541760       0.32860604
O       10.07582125       1.70736024       5.78870993       1.37396043      -3.74653433      -2.09643829
O        7.48979005       7.03483735       3.23750229       0.67618564       0.22242573      -2.67079230
O       10.72349128       5.05515802       4.36985449      -0.77243072      -1.20544115      -1.60649908
O        9.86226746       0.10771047       8.10407637      -1.35069040       1.00007393      -1.06546901
O       10.90047810       2.13042117      10.64401146       0.15215803      -2.96646598      -1.37990456
O        1.99517315       7.99881685       6.87357027       0.25655851      -0.73816051       1.72587974
O        3.44991257       4.15378643       3.92683402      -1.32239542       0.25695232       1.49658329
O        8.79063614       0.01291789      10.67686890      -1.68980803       0.11745404       0.03480513
O        7.95829021       9.07625323       8.34733376       0.26278045       0.18764054       1.66657429
O        8.52751518       8.37973469       0.50565560      -1.27027426      -0.46278550      -0.47069926
O        6.95261746       4.28480432       7.90997651      -0.84332919      -0.63478118       0.92039858
O        4.49209098      10.38069723       8.55712915      -2.87776385      -1.09443088      -2.21394892
O        4.66954898       6.42441896       1.81406471      -0.80278014       2.61047522      -0.74641256
O        4.56935510       2.04145031       8.15032687      -2.14372463      -1.05353978      -4.20722496
O        9.62500762       3.76283740       7.29957322       1.26834954       2.64902991       2.47146470
O        7.43804861       6.35435755      10.32749327      -0.35932173       0.33548292      -1.83920165
O        2.38324336       4.10284938       9.20188581      -1.18362610       1.70729513       0.53475769
O        4.43283450       3.15675156       1.91572743       1.05210581      -1.61876835      -0.06865345
O        4.10159236       6.53070147       5.67336680      -2.47157762       2.99772411      -0.33946701
O        2.61229407      10.49613322       6.36885824      -0.09923937      -1.12159527       4.01753821
O        1.52547706       9.15492910       4.11968619       1.51243594      -1.62893693      -0.88131531
O        2.52677150       2.32009019       5.77984790       0.98299369      -2.76636829      -1.52453736
O        7.83905304       1.89739191       6.70227732      -0.01313415       1.72600454      -0.45864765
O        1.38799634      10.23567726       9.68070473       1.64288946      -2.91529707      -2.18443797
O       11.06477350       7.64873658       2.00108706      -0.43950824       0.32332831      -4.34725674
O        6.00257762      10.82087732       5.90666608      -0.68961739      -0.92105137      -0.38394801
O        3.42732325       2.13933419      10.22912601       0.05102925      -0.47134653       2.75215928
O        4.56577441       4.77312395       7.03174328      -0.51965125      -0.57521047       2.22891715
O        0.08636384      10.92455881       3.57209453      -0.46026695       3.38214531       2.76276146
O       10.60242317       8.88259767      10.54025489      -3.67901638      -1.22826117      -4.00066532
O        8.69365352       9.68549357       5.20611122      -1.01442604       2.91679560       2.79383095
O        8.57197684       2.89075023       9.87001698      -0.94903172       0.12959236      -3.45417294
O        3.21866304       0.34117604       4.41623828       2.46928288      -3.75098926       0.38417279
O        7.66981763       6.74578608       6.16930898       0.40899596       1.59266923       1.07067119
O        8.19980030       2.36862637       3.54823474       2.30735679      -2.98053082       2.87001834
O        8.17869837       9.93311662       2.95333937       0.47274572       1.44820777       1.28886899
O        1.85690625       5.86475746       3.34022165      -0.64288102       2.72900084       1.59702835
O        5.48873698       8.69775170      10.59816449       0.83620616      -0.12170703      -1.16100372
O        4.94307079       0.35729963       2.57691037      -0.64673433       0.10385035      -0.09497999
O        4.74277545       8.61835886       3.80513646      -1.19580333      -0.71869503       0.97452853
O        5.66914988       2.03768213       4.22053685      -2.72899443       2.17390312      -0.15424414
O        0.76391397       1.78051817       7.65322752       4.90561201      -0.30261793      -0.19641857
O        8.91830393       4.82329336       1.04937000       1.61745995       0.93368069       0.57964036
O        6.59108802       0.51447576       8.06473988       0.52089556      -3.05891993       3.15714531
O       10.08291410       7.20910731       8.11905135      -0.77609016       1.37974640       1.44492848
O        6.45579490       4.91255112       0.98150218      -0.07783966      -3.77889238       0.68562888
O        1.15522565       4.26616612       1.34166164       0.18109250       1.17843392      -0.92104451
O        6.16668697       9.20995422       1.88378469       0.73382021      -1.77835917       0.78237686
O       10.29707236       7.51906647       5.26358030       2.57333124      -0.42295679      -2.90128346
O        2.59345727       0.99623003       1.74610092      -0.16608409       0.21318849       2.20029385
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.49314127 stress="0.05015652678783615 0.006704214829097075 -0.002274439760692831 0.006704214829097075 0.04839425630320619 -0.006116182013133517 -0.002274439760692831 -0.006116182013133517 0.05731095408454484" free_energy=-2687.49314127 pbc="T T T" config_type=melt 
Hf       0.28724410       7.98008868       4.12520001      -1.74101142       1.85563126       3.65142292
Hf       9.38370979       0.16849444       2.80837771      -2.37690445       0.29520988       0.54684114
Hf       9.70572480       3.25445716       0.40203387      -0.54436911      -0.42230349      -1.13561047
Hf       6.68944829      10.09335438       0.91130370       0.08124183      -0.79331724      -1.30433651
Hf       2.82718641       9.77640578       3.28163828       3.21664112       2.61050429      -3.65998830
Hf       7.12014244       4.19729974       6.43984580      -1.75970738       1.31920894      -0.55081314
Hf      10.91303767       8.16714046       0.60588413       1.96881741      -1.53233142      -0.73187557
Hf       5.18949801       5.07757051       9.89324298       0.24514588       5.16723988      -6.95516503
Hf       7.37665340       6.81579507       1.32434433       0.71899873       1.64553641       0.42943089
Hf       7.64678479       2.27511325       8.75398087       1.35021194       1.46521478      -2.11041471
Hf       6.89476417       8.87009996       4.42920116      -2.46745619       0.60260410      -1.34865631
Hf       9.86946727      10.57798558      10.52230856       0.04450385       0.38975889      -0.54431453
Hf       1.47677693       4.85416802       4.93453909       2.68012479      -0.73653208       1.59624029
Hf       8.13864790       0.06695923       6.42110518      -0.71917409       1.03576155      -3.91149680
Hf       1.66241229       1.92487192       1.29607402      -1.19598685       2.42013441      -1.69643674
Hf       9.98446530       5.64609582       2.44785305       1.01182637       0.02399951      -0.20997419
Hf       9.58113509       2.77619028       5.08400746       0.20535019       5.21181069      -0.81392352
Hf      10.30743766       6.06638036       6.54524460      -0.39352289      -1.24641789      -1.78238878
Hf       1.04864980       0.58274844       4.89746596      -0.72988706       1.49346793       1.08238532
Hf       4.97601264       6.00362271       4.47356675       0.21751328      -4.03773963      -2.55619026
Hf       4.27347978       2.34715223       3.33786400      -0.69287689       1.12113186       0.56013230
Hf       3.38587702       7.97339881       0.76435249      -0.58390996      -0.07751193       0.51782662
Hf       3.08880577       6.48479429       7.25194718      -4.10350067      -0.09023468       3.76282603
Hf       1.90027461      10.16845600       8.43153655      -0.90212976      -3.12594746       2.02633421
Hf       4.78284891       8.77113667       9.17258174       1.67467291       0.27208295      -2.43356615
Hf       1.55567861       4.82207910      10.71648618       0.15295380       1.52451732       2.25296934
Hf       7.38173114       3.70798556       2.42945888      -0.80844254      -7.43653023       7.06729362
Hf       4.35093172       0.25565069       6.45111846       1.02613758      -4.01816779      -1.67611322
Hf       3.14484833       2.69016621       8.69235173       1.25127002      -1.33206899      -2.10697225
Hf       8.04487998       7.67335333       8.84719630      -4.59092324       2.16009027       6.48812040
Hf       5.55329313       2.42507346       0.38145199       0.25510817      -1.36025490      -1.06976590
Hf      11.00995231       2.29811977       8.79823182       0.15422813       1.35536046      -4.54881472
O        1.22845012       5.10403986       7.02729088       1.26978007      -0.56035015      -1.38047533
O       10.88007027      10.10732637       1.22600716      -2.31195531       1.65735903      -1.31444650
O        8.46370689       5.16721770       5.62855325       3.02277397      -0.25199565      -0.92853888
O        4.62729047       6.82523602       8.68724689       0.25272551       1.87034170      -0.35955998
O        2.92792711       6.28505310      10.99970019       0.27732634      -0.92810706       0.40849383
O        5.92971758       3.03590916       9.13103810      -2.78413568       1.45793331       2.92992472
O        1.50788984       8.28653702       1.92631277       1.43406950       1.00224414       1.04783175
O        0.85016518       3.76651051       1.48470572      -0.28238502      -1.04639009      -1.73752202
O        6.29501998       3.92909571       4.09989704      -3.24468572       0.99775774      -0.29937793
O        0.60976417       2.71548117       4.64345994       1.65177378      -1.71444495       0.73438180
O       11.07957532       6.20689906       0.52653638       3.86498582      -0.47027893       0.77780234
O       10.16782210       1.73210961       2.29137003       1.79370190       1.04329618      -2.06964689
O        5.98404561      10.90175378      10.04705622       0.66698885       1.58169847       2.38637726
O        7.73068257       2.85274741       0.69739859       0.84615588      -0.13019811      -2.76846383
O        9.46362168       0.98938432       4.90249283       0.83434091      -8.06174836       3.05734790
O        9.84303680       7.42466309       5.18889132      -0.24579950      -0.36553196      -1.17396231
O        9.91258650       4.03289749       3.63607154       0.51774107       2.99484064      -3.02193817
O       10.76854407      11.10318785       8.72521817       2.49350170       1.12176409       2.25069168
O       10.80740328       1.63751675      10.79264400       1.34851170       0.18653957       0.81355372
O        1.92427857       8.03864018       7.94318327       2.78018150       0.29937324      -0.88586098
O        3.29744898       4.15001792       3.84221526       0.32780441      -3.22072500      -0.25283532
O        8.37744501       0.30059996       0.73934964       1.11357453      -1.97337268      -0.86250633
O        6.64735272       8.63029186       8.04455886      -0.10192523       0.33581784       0.29216771
O        8.14386526       8.90703715      10.67884912       2.24843768       1.20074982       0.08643811
O        8.22133109       4.52440072       8.06243532      -3.79344565      -1.65437490       0.08532944
O        3.90025514       9.95224288       7.79527060      -0.62339240       0.08927556      -0.06608448
O        4.60746778       6.61022783       2.53104296       0.36540277      -0.23798940       0.56034980
O        4.50720970       1.99551248       6.80338612      -0.38680945       2.44862049       1.55986723
O       10.34098053       3.16087718       6.81243753      -0.37325905      -0.97556016       3.57002790
O        6.62531155       7.00389172      10.52562812       0.60519999      -3.41630031      -0.59245033
O        3.48023130       4.87198927       8.93767621      -1.52797168      -3.02878102       0.17692239
O        5.38325888       4.47599915       0.44189185       0.57746578      -3.36774563       4.42577905
O        3.21187165       6.15812629       5.38192532      -0.13108302       0.46934667      -1.28136117
O        1.32782050      10.86366821       6.72546000       0.88509282       1.49210917      -2.32444305
O        1.72983970       9.20801032       4.63138787       2.06135663      -0.61937741       1.83651053
O        3.08173658       0.83658318       9.18741111      -1.42169562      -0.93550364      -0.28859559
O        7.41260058       2.17540521       6.27806311       1.27299302      -2.53149335       2.95528345
O        2.46127966       8.94418503      10.34571561       2.08483556       0.84603421       0.57185046
O        9.32583295       7.60624470       1.96181377       0.96582546      -0.29642806       0.24293698
O        6.05457342      10.23398971       5.76363800       0.87935593       2.42187147       1.13076627
O        2.52665021       2.95219742      10.78904609      -1.46571043       1.09419402      -1.78416724
O        5.36941829       5.06971780       6.35838420      -0.55007620       0.26773146       0.83867706
O       10.98766389      10.43271502       4.05624577      -0.48709745       0.66941977      -2.09654993
O       11.09641057       8.65349231       9.78768712      -2.97840198       1.57917176       2.54438695
O        8.54490346       9.41442905       4.95147420       1.28549128       3.30386110       2.16317105
O        9.19119828       3.10950006       9.51211010       0.94869059      -1.97002838       2.53505860
O        3.71946282       0.23658196       4.52622944      -0.03823445       0.01195884       1.46408892
O        6.41082330       7.05436426       5.05040561       0.36883310       2.48276224      -0.12677886
O        8.04688697       2.14939193       3.83839653      -0.90482639       1.91154510      -3.74438000
O        6.97833895      10.65634766       2.73744614       1.38142935       0.32997989       0.47670583
O        0.68687800       6.19832737       3.77912783      -1.01817238      -3.89951647      -5.55588747
O        4.99141337       8.78722606      11.00737206       0.72773593      -0.20290294       2.92454969
O        3.86040727       1.97427859       1.24123206      -0.82999590       0.21899121       1.92879526
O        4.53505059       9.34049338       2.34179603      -3.65975132       0.54885019       0.68317196
O        5.98909847       2.21380746       2.23672256      -2.16628464      -0.37947462       0.17853420
O        1.73573362       2.53885423       7.49556612      -1.28168208      -0.48841975       2.32241189
O        9.08645693       5.45614712       0.57780665      -2.20401226      -3.97531367       0.76325681
O        8.66344564       0.61173828       8.23613979      -2.34305347      -0.47852617      -1.02849150
O        9.21149604       6.78527641       7.85581476       2.45934588       0.21455089      -0.68668597
O        7.97332295       5.33981299       2.77007455       0.90199426       8.08967744      -0.05738950
O        0.22177359       4.27813533       9.45767956       0.61966983      -1.69826613       0.92153454
O        6.78751921       8.27633810       2.52867575       1.50344228      -1.81578061      -3.19554746
O        0.90714510       6.91871603       5.81055217       0.30795335       0.98479047      -0.06467505
O        2.43568246       1.06108808       2.93621422      -2.43559018      -0.28943981      -0.53136104
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.57619919 stress="0.03129183692929343 0.005407564776269142 -0.019835064747188703 0.005407564776269142 0.03230475397534899 -0.016300124830781703 -0.019835064747188703 -0.016300124830781703 0.03369419766782306" free_energy=-2689.5761992 pbc="T T T" config_type=melt 
Hf       0.54255191       8.78511444       4.80275257      -2.80474074      -6.80114896       1.92482896
Hf       9.37720452       0.38883118       2.32044462      -4.62649664      -0.23291911       4.18859220
Hf       9.12391915       3.84476418      10.18942231      -3.33364468       0.73300229       2.72009423
Hf       6.61408709      10.08912635       0.15927597      -2.91248506       0.16057296      -1.20387350
Hf       3.03599735      10.45026415       2.67762485       5.12033606       7.11982082       5.21342664
Hf       6.15025037       3.23125294       6.54265935       5.14836305      -7.15317380       1.20324432
Hf       0.77069892       8.63886143       0.68395998      -1.38065263      -0.44532021      -1.12828486
Hf       4.76286038       5.11900274      10.04916074       2.36704950      -1.66385710       0.84613826
Hf       7.11427796       6.52106370       1.71703322      -0.15448335      -2.24760926      -3.78391483
Hf       7.11290820       1.28239238       8.71179989      -0.07594940       1.29622561      -1.71965109
Hf       6.61713374       9.19910219       3.91254614      -5.12352275       1.94551099       5.43460299
Hf       9.69981133       0.44971390      10.38191782      -1.04125690       0.65669445      -1.53227029
Hf       2.34744369       5.21995081       4.11176395      -4.44047432       9.41312360      -0.76508221
Hf       8.41871018      10.60605284       5.97198054      -1.19504972      -1.78977461      -0.22674569
Hf       0.93501465       2.08684055       1.34241039       2.90366557       1.92384626       1.78630467
Hf      10.23544711       5.98083923       2.13799663       2.36745946       1.98778292       3.10832892
Hf      10.33244162       3.63669766       4.52550779      -0.11211302       1.55550511       2.46810738
Hf      10.00527344       6.59128240       7.01088527       4.29487252       0.31645841      -4.22663063
Hf       0.93806063       0.54621146       6.07729292      -0.52803468      -3.02681540      -1.66519476
Hf       5.43000733       5.67419463       5.27257751       1.45042758       5.80680471      -1.77420151
Hf       4.12529064       2.33177771       3.69406966      -2.14927304      -4.47082348      -1.72560593
Hf       3.73490021       7.44434861       1.40190968       2.38423242       1.45133288       1.49451697
Hf       2.92484836       5.93116332       7.53715018      -3.89811645       0.57730560       0.21918014
Hf       1.53479582       9.87189946       8.56992131       2.47312567      -0.20372361       0.78041546
Hf       4.36248862       8.63025320       8.93764956      -1.87314543      -0.63917386      -0.66775870
Hf       1.09968992       4.77292923      10.53470952       0.13798838      -0.08429822       2.36633175
Hf       7.59927826       3.39268919       3.45818891      -2.94278682       0.48796699       1.93793297
Hf       4.60152610      10.73853735       5.84108372       4.82867936      -2.83203484      -2.83570687
Hf       3.53760564       1.98036067       8.81544339       0.01029407       3.42338347       0.23878882
Hf       7.77753710       7.37269495       9.11824461       2.43242659       0.49169506       1.09773185
Hf       5.78265674       2.48033828       0.68733551       2.21764137       0.51559587      -0.38436662
Hf       0.58139356       2.66291678       8.06464613      -1.98166309       0.15075144       1.90119139
O        0.58327382       5.58593420       7.70983656       1.13974123       2.00339366       0.67780531
O       11.09572802       0.08479270       2.14830351       4.35442506      -0.69307425      -2.13085012
O        8.18064927       3.18224335       5.43831610      -2.34861514       1.94436876      -2.30776932
O        4.65970972       6.75153638       8.24262351       3.78284540      -1.89710153       2.29504554
O        3.87296740       6.66952807      10.78323893      -1.73294020      -3.63488405      -1.48308457
O        4.34531193       3.18908595      10.65969698      -1.76488985       0.61387233      -3.18808429
O        2.32600654       9.05065392       1.86737674      -3.44457051      -6.57584124      -3.52963501
O       10.11294026       4.79976424       0.73016205       0.83678792      -3.34440003      -5.88352795
O        5.54660149       3.27241659       4.52239361       1.86716233       2.76327950       1.93536676
O        0.37957195       4.92928163       3.63934822       2.73394395       1.79131780      -1.17322170
O        1.08351179       6.77578781       0.16939458      -0.26704680       0.79616183       1.00525473
O       10.34100242       2.16475200       0.54551702      -2.59073740      -2.68696307      -1.96140976
O        5.56515472       0.76907524      10.49302982       1.78125885      -1.01970348       0.48125314
O        7.70491920       2.82963970       0.11435680      -0.41683767      -1.01306869       0.07509244
O       10.35115901      11.04522494       5.15557349       1.63985323       1.97802467       1.80723706
O        9.84787951       5.32550767       5.27320708      -0.40009359       2.85496887       3.78809285
O        9.11477200       4.70855535       3.07417578      -3.66191959      -1.61316989      -0.71473225
O        0.03361985       0.47206896       7.96083802       2.78311911      -0.41134222      -0.71231340
O        1.74661986       2.57815162       9.92663190      -0.03543770      -0.37308799       0.10927389
O        2.79459578       7.75741417       8.18729105      -4.58705100       2.48084772       0.66759125
O        2.60656355       3.50930567       4.27555164       3.14038616      -7.64339758       0.09717995
O        8.34668165      10.76168359       0.72265157       1.48516147       0.69258118       2.93246225
O        6.32963305       8.95350280       9.69013669       0.29624368      -0.19380036      -0.63329567
O        9.47759689       8.26574832       9.02994353      -1.64624775      -1.85493711       0.03255734
O        6.78711646       3.17176375       8.64204936       0.32042627       0.39605964      -0.39152726
O        4.00240692       9.86644073       7.46107656       2.28142087      -2.22904511       1.10816416
O        3.72728243       6.11923920       2.97130391      -0.74374377       1.04875846      -1.88045472
O        5.03568154       1.62401593       7.23553945       0.23357071       0.07068715       0.36171541
O       10.95319255       3.40822498       6.52936325      -0.44722270      -2.28215261      -2.86478947
O        7.82334186       5.57676261      10.08998395       0.24329554      -0.04670970      -0.04480511
O        3.06068841       4.07196806       8.28124690       0.44185424       1.59755767       2.92359298
O        5.76819259       4.60478390       0.85205000      -0.09235699       1.24388452      -1.19441785
O        3.38065211       5.61075588       5.77717091       3.62944969      -0.93920481      -2.63223551
O        1.71455871       9.61100164       6.71001773      -2.40343480       3.09251451      -1.15231314
O        4.80836458       9.15065731       4.63150772      -5.31258436      -0.13871006       0.00880194
O        3.10663857       0.22184768       8.74272486      -4.05092539      -1.53792609       1.80600873
O        7.80478630       1.15888609       6.87729658      -0.73374363      -1.11710902       0.85706863
O        2.65669897       9.06571521      10.32887181      -1.55620474       0.90005384      -0.20009444
O       10.66768031       7.99726049       3.05525456       2.38167829       0.22630893      -1.03845497
O        6.14452584       0.01720946       4.34640490      -1.23054248       3.12468078       0.36210918
O        1.44694748       4.10071999       1.24201435       0.69885377      -0.64063502      -2.66022791
O        5.18824388       4.55213465       7.18241292      -0.42414565       3.62112679      -1.14195331
O        1.40280016      10.25048541       4.14567615       2.92367111       2.73303762      -1.00920207
O       10.76332738       9.95087978      10.64265503       3.06315722      -0.68110293      -0.08881626
O        6.54344642       9.63466960       5.98990953       3.88549185       1.59335709       4.12640852
O        9.37941167       1.88811079       9.03362607      -0.62247622       1.26872273       1.16906345
O        3.42951129       0.55209126       4.49535922      -0.32165285       2.35126200       0.49598879
O        6.44380336       7.25228640       5.55158082      -2.05424618      -3.34546606      -0.66241954
O        8.63581445       1.90059894       3.33049591       3.00554208      -1.31484262      -0.94585984
O        8.29324622      10.04929270       4.13521299       4.05489309       1.58544088      -2.36229483
O        1.63194994       7.00619928       5.31794531      -2.12788824       2.16737207      -1.67117132
O        5.54705567       7.85612955       0.60092257       0.80790430      -0.59022939       1.54755917
O        3.41967548       1.38537388       1.97082386      -1.53580853      -0.10574695       0.24502792
O        4.78928098       9.87099021       2.11351328       0.45033826      -0.38859936      -1.41383767
O        6.17967007       1.81015135       2.52957056      -1.40772018       3.11457427      -1.11594428
O        2.14350868       2.17219440       7.06504079       0.52691785      -2.65304126      -0.55625766
O        9.15368929       7.01211574       0.94551158      -2.82186704       0.96822239       1.26957452
O        7.95763798      10.91813840       9.62299884       0.55699156      -1.08145094       0.51302413
O        8.26673477       6.44101463       7.57994862      -2.32409789      -1.47883950      -0.45442632
O        6.33804023       5.90223201       3.30974719       0.25014605      -3.32460178       1.73054577
O       10.89831082       4.00809902       9.33930577      -1.33056816       0.74319046       1.08685261
O        7.01237255       8.11077712       2.50399391       2.01692170       1.40931929      -2.65864298
O       10.10730615       8.63002561       6.25951276       0.16336420      -1.16588903      -0.45782628
O        0.36630317       2.61154621       2.99346293      -0.90187288      -1.58158063       1.50970795
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.74197073 stress="0.04601162935656289 0.013639956548041524 -0.012979188224339867 0.013639956548041524 0.06857326975295731 -0.009795484958558198 -0.012979188224339867 -0.009795484958558198 0.05274975559049177" free_energy=-2690.74860607 pbc="T T T" config_type=melt 
Hf      10.12280396       8.42189179       4.21794860      -3.12033901      -2.19458478       2.48195683
Hf       8.05541523      11.03547220       2.39537085       1.30365717      -1.46312110      -2.43190382
Hf       7.76504495       2.80434995      10.53204930       3.32693659      -0.92683515       4.14077072
Hf       7.69707894      10.26642529      10.01968806      -0.64153939      -2.81552168       2.95572651
Hf       5.18226466       1.16688630       1.10204269      -4.26855016      -2.15932537       1.77566551
Hf       8.05394228       4.44437375       7.45883253       0.94705040       1.59288859      -2.26815844
Hf       2.03168603       8.78860549       1.39821458      -1.93345698       5.38119415       0.04656904
Hf       4.65311426       8.39889016       8.85804422      -2.38209751       0.26235912      -0.34299054
Hf       6.36805907       5.35199724       2.74322221       0.10320591      -2.06251023       2.41106062
Hf      10.91574487       3.16118474       9.83238448       3.09329387       2.52436013       6.87169390
Hf       4.74180533       8.91407457       1.13169753       4.43748836       4.87629882      -1.56797911
Hf       0.36835782       0.43045690       5.55757603      -2.12286974       0.83214705      -1.52716833
Hf       1.24448442       6.31282335       3.92167330      -3.28108384      -4.57132251       0.22395995
Hf       9.78497758       8.24205626       7.43855622       2.29842771      -2.25140339       0.12110314
Hf       0.47291323       1.46995666       1.97427348       0.50153766       3.33815509       0.71662690
Hf       9.48942781       5.00953286       1.78955370       1.94329705       1.27868765       0.07850095
Hf      10.21471595       3.64539852       4.33910868      -0.27605752      -0.32715372       1.18787261
Hf       7.61794090       7.23602562      10.50089729      -0.18231681      -1.42221223       0.81379075
Hf       3.52213704      11.04287683       4.02063115      -2.43703580      -0.58450688      -0.78443731
Hf       4.52957354       5.45936771       5.93098538      -1.03152389      -1.48280884      -1.75895197
Hf       3.30156105       3.24576319       3.03227371      -3.51695656      -0.45192782       0.72076891
Hf       3.16817129       5.48430302       0.84413898      -5.49311593      -1.00545846      -3.00521527
Hf       2.06068798       3.51960189       7.00305289       2.03836944       1.82801481      -1.94497024
Hf       0.30103981      10.67201919      10.20673406       1.29229440       2.53561905      -1.17678792
Hf       2.83805166       8.13905376       5.93737113       2.28714267       3.09837583       2.73315488
Hf       0.71318941       7.09810061      10.32630212      -3.46012895      -3.78674797      -0.95062447
Hf       6.04120968       1.67307539       5.05103773      -3.28038770       1.12169676       0.53619605
Hf       8.26160815       0.70957195       6.59896760       5.34755334      -2.30881423       0.40210824
Hf       4.83486382       4.94927005       8.88002208      -1.87962255       1.23598362       2.15137769
Hf       6.24207027       8.33117740       4.54864937      -0.30532575      -0.13454684       3.04414516
Hf       4.79773281       1.63694272       9.43056176      -3.39674690      -1.19791977      -2.50515319
Hf       3.10511908       0.16908113       7.16569752      -3.02136139      -2.99395907      -0.09467955
O        8.28147860       9.77295383       7.15225891      -1.59718867       3.08981739      -0.67528687
O        0.49867027       8.14953925       3.20197119       3.38221848       0.09018673      -2.04678870
O        9.40698110       3.13382980       8.70341547      -4.62971715      -0.27010640       0.37260989
O        3.07950866       6.58628996       4.45926065       0.33329403       3.51593595       3.31523816
O        0.21796453       7.23693365       8.41400143      -2.21663093       1.98173587       0.33918061
O        3.88240601       4.23790158      10.47652090       0.88058560       0.59097183      -1.28905865
O        3.48017654       0.88988521      10.76280722       5.57847898       2.25781612      -0.75679385
O        9.02127176       1.34389022       1.26251671      -1.84756923      -2.16080632       0.30751052
O        5.93308157       3.55143001       4.85726220      -1.04385237       0.33092432      -2.67097271
O        8.54111629       3.88163194       3.40676603      -2.98154502       2.29241180      -2.56845986
O        1.73921601       7.09216115       0.95307826      -1.37549219      -3.68254476      -0.54566443
O        0.86068622      10.73623001       2.13639595       0.72229438      -2.19536840      -1.69831412
O        7.79328149       9.47882737       1.04810665       4.22901656       0.36463158      -1.48866030
O        2.02643090       1.47531864       3.79512836       0.80602239      -0.38649586      -0.60669867
O        9.43116744      10.59229545       9.68723610       2.74948269       2.50048729      -0.78166015
O        3.16936189       4.13410491       5.12424665       1.20413772      -0.95685865       0.71291183
O        6.16437630       2.66636207       1.36793373       3.46129232       2.30566564      -1.36741893
O        8.30639726       8.42759932       9.22375982       0.48254334      -0.48983941      -0.03462026
O       10.74896097       3.59405972       1.88793430       0.48908990      -1.16832241       1.55861113
O        2.91082084       5.47479043       7.81911761       2.59524223      -2.68912765      -2.27809018
O        1.78571054       1.44892737       6.46020575      -0.51989585       1.97969438       0.65624741
O        6.70760409       0.85741553      10.20788001      -1.17590279       1.84738032      -0.29488121
O        7.47737243       6.05904581       1.22107381      -1.87781541      -0.53545114       1.87685585
O       10.27913736       6.73566858       0.40763877      -2.59980781      -1.08130436      -0.40998350
O        9.23673258       4.15765080       0.09929207      -3.48070267      -3.28550553      -4.92447779
O        3.05332821       8.85352196       7.94961378      -1.11404875      -0.25911031      -2.46696461
O        3.18492734       8.92879919      10.73293545      -0.01235367       0.76261179       1.94126591
O        5.94825948       4.75105800       7.06255107       0.05359483      -0.10033874       1.77625179
O        8.80408708       6.18524476       7.13207867       0.12235473       0.07974807       1.21238903
O        4.40483022       4.47765238       1.74040361       5.22076922       0.72444876       5.24069640
O        0.94513581       4.98854911      10.60863420       0.01075675       0.00247872      -1.16641639
O        6.18194064      10.75491120       1.54080326      -0.70229408       2.26920904       1.22422159
O        3.72716047      10.32749838       2.16090685      -1.60634474      -2.53580077      -0.92090907
O        1.78440554      10.77426860       9.06662513      -0.96728456       0.88417920      -1.95599250
O        8.77581822       3.45502741       6.00415898      -1.24130479       2.26950776      -0.29135287
O        6.76021869       1.81939559       6.99181399       0.28344878      -1.48463611      -0.61295464
O        4.48044233       9.55662453       5.39315989      -2.74559413      -3.01321431      -1.61902879
O        4.47511256      10.91294259       8.31319664       4.51453948       1.57097398       3.50549736
O        0.07622902       7.65199138       5.87749874      -1.13512905       1.09709289      -2.46226093
O       10.33623446       5.77301230       3.36350263       0.59557376       1.58751836       1.43397128
O       10.45920526       1.68597784       3.67716333       0.90700485      -0.12590250       0.59587882
O        6.68260269       6.13895338       9.17101826       0.67287078      -0.11320620       1.89931546
O        1.86077473      10.11657049       5.56120593       3.44539546      -0.91921076      -0.72586672
O        0.04596005       8.90952142      10.82322320       2.48280676       0.12011139       1.77661575
O        7.93102301       7.28818204       4.66258065       0.86078554       3.05894338      -1.50582128
O        0.64549209       1.45117384      10.96971057      -2.57759564       0.69534295      -0.50778123
O        4.50095801       1.33694644       3.03360015       1.29641823       3.09528451       0.03812316
O        4.35981696       0.69362152       5.56578173       0.20952409       3.75233155       2.17931365
O        6.32486709      10.84970910       4.45397409       4.08752823       0.45767920      -0.93052258
O        3.77115406       7.48927378       1.63614132      -0.66795560      -4.45929929       1.71384302
O        0.64763859       4.76394091       5.21688839      -0.29097540      -1.34856858       0.80435345
O        5.65130386       6.21434467       4.53912367       1.42044413       0.53457321      -3.96836799
O        6.27866713       3.23990615       9.56955575      -1.87409525       1.75192704      -1.83296070
O        4.30756025       6.75224658       9.71374356      -0.25674940      -0.52453025       0.29773727
O        2.31982650       3.09190906       1.41293931       1.06484513      -1.94006241       1.46472639
O        3.78933519       2.68362151       7.79720795       0.39852973      -1.10204651       1.74823512
O        5.64861109       8.54423880       2.84153127       1.49251174      -1.22397209      -0.08327356
O        9.39758303      10.19017128       3.88145455      -1.04152910       0.37108708      -0.73469359
O        4.69331868       7.50103584       6.68057915      -0.00361098      -1.55506630       0.33159113
O        1.75148268       4.94652408       2.71957535       2.98801036       0.92856855      -0.83661003
O        0.97353619       3.09777743       8.47229990       1.07496419      -0.10063749      -1.89714005
O        5.99198239       8.95744381      10.63359006       0.58169014      -1.97787299      -2.97269140
O       10.73171897      10.08505039       6.72880066      -0.94159583       0.40066917      -0.60211275
O       10.15387311       1.78103633       6.16021125      -1.06322261      -3.64183996       1.15433171
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.86132786 stress="0.05128116733408273 0.011251810309776305 -0.005574224254714578 0.011251810309776305 0.0646673207715802 -0.012603234436111927 -0.005574224254714578 -0.012603234436111927 0.03625544125153671" free_energy=-2691.86140782 pbc="T T T" config_type=melt 
Hf      10.15102351       8.38927027       4.21613721      -1.81902058      -1.68058963      -0.57428034
Hf       8.04282322      10.95018378       2.35405447       1.76053260       0.15809336      -2.24288415
Hf       7.83606960       2.81497517      10.51310043      -0.17961576      -1.51950373       2.93755898
Hf       7.68550704      10.24102247      10.03090064      -0.49446654       1.08700814       3.85304863
Hf       5.13712789       1.16447178       1.11007822       0.74560646       0.66167459       2.31775659
Hf       8.08296333       4.39822465       7.43534085       0.07668043       1.19844719      -2.07339577
Hf       2.02634393       8.77755974       1.41052135      -2.56824263       4.47781288      -0.40500150
Hf       4.61254519       8.39661659       8.87324458      -5.20833503       0.36458116       0.28574072
Hf       6.37267086       5.34210100       2.76112910       0.23414059      -3.96708118       2.68856498
Hf      10.92593679       3.19942893       9.87525078       1.91501877       2.39507778       6.50471409
Hf       4.72273794       8.97402615       1.13334476       3.40388093       2.89600824       0.22056272
Hf       0.38878320       0.43962339       5.56765155      -0.90089978       2.91600285      -1.35285687
Hf       1.24652706       6.37724355       3.93531595      -1.42439331      -6.65762775       0.22963306
Hf       9.71423617       8.23696740       7.43099819       2.36971920      -3.06764921       1.14477434
Hf       0.45544298       1.51158205       1.93691100       0.47169079       2.44292686       1.03168522
Hf       9.52174510       5.05469706       1.78434045       1.65021331      -1.34450382      -3.10698244
Hf      10.16537003       3.64851848       4.35673166      -0.96026790      -0.41312088      -0.08396274
Hf       7.61149772       7.22420103      10.47357311       1.37959015      -0.92405825       3.65840137
Hf       3.50100268      11.04469389       4.02942576      -1.66398798       0.04445437      -1.03112454
Hf       4.54273146       5.50529410       5.95037866      -2.52496178      -4.93464447       0.88170738
Hf       3.32397443       3.23417251       3.00442470      -1.43086264      -0.54953703       3.16145237
Hf       3.16307389       5.46705714       0.79216484      -5.43145103       0.74818969      -3.14334595
Hf       2.03128594       3.50812540       6.96810227       3.04486189       2.20047777      -1.31305667
Hf       0.31550019      10.71834956      10.22174659       3.07311219       0.42620027      -0.81653221
Hf       2.86191056       8.11588852       5.92918765       2.22020486       4.10021743       3.06750305
Hf       0.78288439       7.06785207      10.36999170      -4.25107556      -4.55963773      -2.44162864
Hf       6.02662623       1.66396955       5.06757252      -3.70456586       2.95226900       0.52009109
Hf       8.30378702       0.71422139       6.60638978       5.40188704      -1.98227482       0.09186957
Hf       4.84786846       4.92703683       8.89810647      -0.76054506       0.88981323      -0.42652773
Hf       6.19429728       8.31741001       4.55185318      -1.23616205       0.28018051       3.65788631
Hf       4.78213159       1.61370039       9.39968377      -2.55854052      -0.45953108      -2.10103839
Hf       3.09087441       0.14547215       7.14857048      -2.17181303      -2.51248731       2.01514218
O        8.27159047       9.82283890       7.20475876      -0.62977689       1.81986565      -0.70666190
O        0.64214543       8.04607924       3.09983041      -0.24192111       2.20535238      -0.01348640
O        9.34598187       3.07814867       8.70602904      -3.77177919      -0.09787278       0.46784536
O        3.12802174       6.57946435       4.46660830      -0.48496628       2.77067880       3.34145909
O        0.12291338       7.24387233       8.51778366      -2.78464286       2.43116181      -1.58981144
O        3.87924296       4.34577744      10.34739750      -1.36487378      -0.95943440       2.71291690
O        3.64181606       0.95785122      10.88980823       3.39282114       1.48157695      -0.69192745
O        9.14292790       1.37957227       1.18602556      -2.02605414      -2.44630136       0.09813828
O        5.92817110       3.58129544       4.72173016       0.08075193      -1.12334580      -2.53434449
O        8.51121231       3.89255972       3.28195228      -2.43529409       2.25312924      -1.43707966
O        1.70504423       7.06309289       0.94652168      -0.06595511      -3.37427028       0.19418057
O        0.83623652      10.66588580       1.95902692       0.70527973      -1.04009435      -1.37266689
O        7.82820646       9.46185339       1.02099240       3.96783550      -0.04347876      -1.65924553
O        2.02344457       1.47779870       3.74722552       0.64172058      -1.07994565      -0.23419593
O        9.43381278      10.70987351       9.68606549       2.44801618       2.05379586      -0.25055354
O        3.41467460       3.80337660       5.16091481      -0.89802892       1.19523657       0.48535631
O        6.23255702       2.79584091       1.34966473       0.88626823      -0.54241414      -1.44889272
O        8.32400469       8.56684811       9.34302308       0.41990153      -2.83393154      -1.30401807
O       10.76235570       3.50874597       2.01871593       0.04540048       1.17902935       0.05537615
O        3.10285773       5.43289969       7.73257627       1.24377944      -2.08177371      -2.34547518
O        1.86835486       1.59886991       6.51385411      -1.92868532      -1.23530233      -0.63323144
O        6.64409492       0.91196681      10.21292310       0.01406399      -0.64848260      -0.14247981
O        7.49007618       5.96032888       1.26328923      -1.38567182       0.47471945       0.78234140
O       10.30352542       6.58657664       0.38359982      -3.11390503      -0.22025490       0.18456802
O        9.22864674       4.07159752      11.08691419      -2.11156187      -1.26359657      -1.56345455
O        2.85919525       8.88764553       7.95444283       1.81368967      -1.66116729      -2.38888537
O        3.27312291       9.00389325      10.77336535      -0.88936281       0.55206109       0.75061921
O        5.92766027       4.67171447       7.11465184       0.97647024       0.34496283       0.88808919
O        8.81278239       6.21012120       7.13911997       0.24668107       0.64718799       1.13747753
O        4.36897512       4.58211538       1.79326979       5.14826504       0.07741833       4.74883530
O        0.83144890       4.95313853      10.62571381       0.77792529      -0.92100265      -1.27255718
O        6.24006550      10.76916009       1.64314564      -1.47641901       2.50583957       0.16467345
O        3.89528748      10.27364376       2.24790037      -4.07099042       0.07352520      -0.12784108
O        1.98852438      10.83480332       9.08116137      -4.11154916       1.18691485      -0.33179714
O        8.69875803       3.42144600       5.95233245      -1.04394185       3.14882478      -0.26537273
O        6.88264301       1.85276874       7.04362241      -0.87188518      -1.23728623      -0.93863374
O        4.46846345       9.61286013       5.35587050      -2.56921537      -3.54022726      -0.88658963
O        4.39311470      10.90363104       8.44851387       4.11339972       0.51484459       1.32791960
O        0.07654947       7.77441303       5.84780025      -1.58547539       1.07250648      -1.85643615
O       10.20539340       5.77304007       3.36088895       1.89557886       2.93117671       3.09711858
O       10.38786227       1.80916380       3.59037818       1.05812595      -1.75175257       1.49123712
O        6.77696086       6.16999031       9.23346979      -0.97288930      -0.82878835       0.22511313
O        1.86220836      10.09254110       5.54065715       2.91770988      -0.35538052      -1.05614347
O        0.16746279       8.79337578      10.90691916       1.76418064       4.46461771       0.87136515
O        7.84731405       7.32800969       4.67616876       2.24422863       2.39191216      -1.52245623
O        0.76839802       1.50484130      10.97760515      -3.00910549      -0.04211912      -1.28435064
O        4.62656749       1.26327401       3.02070480      -0.22934746       3.57679999       1.54645862
O        4.29783206       0.73099011       5.61004479       1.15800280       3.50289186       1.09355812
O        6.40178566      10.93274984       4.43517716       4.00506559       0.22917337      -0.32201089
O        3.71850925       7.53853428       1.58843263      -0.39329893      -5.14446829       1.80491952
O        0.67912504       4.80069737       5.22345052      -0.27584012      -1.43674000       0.79409522
O        5.65805348       6.12361096       4.66965716       3.42779734       2.78055357      -6.32646905
O        6.11140983       3.16299569       9.64062872       0.99857876       2.47979534      -1.13340504
O        4.11500764       6.69140674       9.66680661       1.18929642       2.05082391       0.11639459
O        2.34554666       2.92396488       1.49547267      -0.25024825      -0.98051914      -0.14131645
O        3.78906839       2.68023953       7.88572241       0.08568685      -0.93272885       1.38913447
O        5.46055576       8.59321428       2.93006273       2.37762994      -2.05062867       0.15460108
O        9.32759659      10.14221101       3.87050533       0.12869294      -0.80924318      -0.01473226
O        4.70290725       7.50873493       6.69200832      -0.13435448      -0.31017096       0.72802303
O        1.75073837       5.08308355       2.69065426       2.75182991      -0.16303832      -1.24246782
O        0.89090198       3.16718029       8.46261026       1.77249711       0.13586601      -3.19136379
O        5.86590807       9.02850645      10.77585118       3.84061276      -2.16093470      -6.99352194
O       10.83325095      10.33720458       6.80987616      -1.88846235      -1.10644094       0.49136935
O       10.04647053       1.78089227       6.05378024       0.01978573      -3.77629464       0.92521650
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.86241831 stress="0.03284352368325359 0.022236691165928166 0.010521922871139178 0.022236691165928166 0.050554044534463854 -0.006567539597941436 0.010521922871139178 -0.006567539597941436 -0.0010282424538047535" free_energy=-2695.86241831 pbc="T T T" config_type=melt 
Hf       1.69870469       8.20784438       4.26279302      -1.65578940      -3.64944044      -4.77437928
Hf       9.01395699      10.35151367       4.31686269       0.31059218       8.16418734      -5.12941734
Hf       8.83190942       2.53381503       2.15380445       3.99585984      -2.34746941      -0.10514161
Hf       7.44785288      10.53630143       0.70253831       2.01430263       4.81929120      -1.46792151
Hf       4.60654408       9.27062812       3.49056706       2.54987182      -0.52423948      -0.52819277
Hf       7.32192695       4.41668325       5.43148205       0.89057130       2.15103653      -3.54794969
Hf      10.48313635       9.31430382       1.08507582      -1.36127502      -1.16657541      -0.81385818
Hf       8.63944268       5.53913721       0.02915701       0.55009122      -0.48280002       1.85478001
Hf       6.38072271       7.86106367       0.97462071       1.46478707       2.24687479       2.14639584
Hf       7.16389434       2.82161006       8.55982558       1.46636477       0.19569843       0.69603446
Hf       7.00789271       8.05121419       5.51645370      -1.38987515      -4.45829276      -7.86082277
Hf       9.46626713       0.91508121       9.72243087       0.56178733      -1.51170958       1.70393262
Hf       0.00513339       6.03668486       2.79114393      -2.56355102      -4.47488303       0.91684260
Hf       7.51736426      10.87329076       6.86357295      -1.96244302      -0.65037962       2.06770113
Hf       1.07070075       0.27947404       4.17006253      -3.82661971       0.02480141      -1.99267315
Hf       0.69048257       3.37627546       0.35995063      -0.45330589      -4.70984291      -2.21956227
Hf      10.60559255       2.49160562       5.34900058      -0.63839123       0.29211196       2.49637759
Hf       9.75469339       6.46318398       6.01096681       1.01968146       1.39385036      -0.64169190
Hf       3.44589892       2.54093442       4.89710685       0.74779981       0.74185899      -2.96255343
Hf       4.24834453       5.64030054       5.18771283      -0.43452171       1.70383520      -0.03789354
Hf       3.18563289       4.17051705       1.86789179      -2.00597584       0.12438658      -0.55383812
Hf       2.63710854       7.93368190       1.09142725      -0.41825364       3.52184665      -4.26039484
Hf       2.83736734       6.08668033       8.49461409      -1.70978033      -0.23920187      -0.24261759
Hf       0.94550247       9.75387844       7.11448456      -2.97499588       2.40092896       9.78006087
Hf       5.10288758       8.87847716       8.93492713      -1.04941171      -3.79793601       3.31364093
Hf       5.37174362       5.68153451      10.20487202       0.83131483      -1.93750738      -1.40318048
Hf       6.50531186       4.19641993       2.21510947      -2.73685763       2.49517832      -3.10239401
Hf       3.45471318       0.23958929       7.16967285       1.63013242       0.30971730       2.04367536
Hf       2.25693168       2.93739172       8.21381994      -0.62994045      -0.90854641       1.14307930
Hf       8.75433641       8.04210757       8.86501867      -0.73904659       1.15698428       0.32942349
Hf       2.42461950       0.09333096      10.28160065      -1.85436954      -2.75059180       3.28580335
Hf      10.63574967       4.60258974       8.41439174       0.30224269       0.43678638       0.63244432
O        0.90694772       4.56030402       1.66920791       0.38553881       3.08286623       5.75766555
O        0.93313561       8.84046345       0.13178374       2.81548791      -1.35658218       3.10986920
O        7.56304784       3.36779841       3.50417261      -0.51108796       0.71791808       2.22887687
O        2.61725197       8.95309294       7.41202077      -0.23860759       1.45827008      -1.47604120
O        3.18920369       7.31104982      10.45412319       1.46581350      -1.22187830      -0.22108589
O        7.80679374       1.17390017      10.65335600      -0.96424948       1.13909683      -3.28199911
O        1.71157716       6.87750295       2.62106291       3.97193672       1.66387532      -1.83458378
O       10.65596956       0.06747628       5.51529098      -0.01649893       1.78861633      -1.61191423
O        2.48757241       4.36221960       3.99337395       3.96232780       0.41902620      -0.81863637
O        2.54308803      10.35746779       3.76025760       1.76481784      -4.18082204      -0.56563231
O       10.34238095       5.26809901      10.25588793      -0.16497215      -1.61776554      -0.66791289
O        9.58784173      10.91440054       0.16383500       0.92211271      -0.89908511      -0.24133606
O        0.54388513      10.34893565       9.53335577       1.66088431       3.09321656      -1.54441714
O        3.56099613       9.87767319       9.41077772      -1.44236216       1.95788903       1.63472206
O        8.28345294       1.00109573       5.52835360       0.69316590      -2.04714444       0.18367152
O        6.25033440       6.04692876       5.98352334      -1.60060389      -1.02084110      -0.01331408
O       10.47690222       2.46553768       3.48672424      -2.15248801      -0.15564699      -0.84048890
O        0.63513711       3.36396803       6.95090059      -0.94481645       0.93254421      -0.23759342
O        9.94035697       2.69134337       0.56829206       0.50895448      -0.85497793      -1.49237643
O        2.83637034       5.60507168       6.55909118       2.71473561       0.89739578      -0.62302873
O        1.45762634       2.14294198       4.47022831       0.81152988      -1.39937562       1.34528370
O        6.56709650       9.38925526      10.11194127       0.38341188       0.19278644       2.49787663
O        7.04141726       8.55065121       7.19264027       0.13962311       1.26280011       5.79908484
O        9.64162927       7.74262524      10.53712027      -1.03374793      -0.55572179      -1.08920408
O        7.04154866       4.51951902       9.76757086      -1.90122260      -0.27464355      -0.17681653
O        5.10774795      10.04788484       7.66432169       0.37681706       5.51555967      -6.98622246
O        4.50230689       8.05108701       1.96321152       0.68417648      -1.64085943      -1.24222418
O        3.36367868       1.48902782       9.11038458      -1.31688039      -1.98382304      -0.14412162
O        9.36472970       4.07889819       5.65698973       0.53466461       0.66474305       0.08926869
O        7.28892445       6.17409416       1.46081494      -4.08914649       0.67225140       1.58706324
O        3.79166752       4.02896080       8.41225968      -0.01925790       4.39557361       2.31598196
O        4.70011429       5.16106765       0.99882882       2.31171532       0.47490106       0.36446861
O        5.12675714       3.67499594       4.86474125       0.04454421       2.89372782      -0.20440877
O        1.23417365       0.72404755       7.30550312       3.45722007      -2.61402552      -1.13011993
O        0.77443244       9.12215486       5.47957539      -3.07356669       0.79450912      -2.32351205
O        3.33262953       2.36913420       6.74078942       0.63206245      -0.98067959      -0.78637695
O        9.22354511       2.80307627       8.47967843      -1.57487756      -0.79730719       0.69676145
O        8.72474533      10.16592929       8.35713270      -0.01717796       2.65111408       0.38805829
O       10.61654933       7.73970555       2.45789324      -1.55437875       3.44989387      -1.00454704
O        8.94485725       9.00394712       5.39206515      -1.39675794      -4.99743512       2.28012732
O        6.32991085       9.77344578       1.99151137      -3.35110511      -2.00785690       1.43699879
O        4.83933476       6.77265730       8.62166142      -0.30607840      -0.34908354       0.03664709
O       10.40366431      10.44905488       2.85689246       2.19478551      -0.06176126       1.43742434
O        9.88358610       8.12964414       7.37991919       2.45056030      -1.21971479      -1.40160026
O        0.42276926       6.52664749       4.79197441      -2.01565759       0.02109009       0.59936154
O        8.43614701       8.99895202       1.12787770      -1.09649024      -2.75657680       0.94069983
O        3.91712349       0.60445195       5.33152188       0.23375226      -1.16330001      -0.68598795
O        8.27916271       6.36916225       4.63051994       1.57852374       0.78403231       2.68385340
O        8.14954425       0.73201599       2.20680469      -0.49468898      -0.12261673       0.67869951
O        5.32225320       7.36006418       4.17731044       3.98749501       1.08071228       0.08157590
O        2.40229231       4.73476824      11.05850871       1.46143251      -1.26237278      -0.03396326
O        6.97773848       6.95257514      10.33213983      -1.19541974      -0.42760045      -0.54209383
O        4.38524978       2.69101448       2.27331397       0.47753896       2.07047602       0.30545965
O        3.37390925       7.66180687       4.53111769      -0.40192724       0.20203635       2.14560157
O        6.75814927       3.53496008       6.85531139      -0.50772054      -2.10945914       4.15600755
O        0.79105843       3.30629580       9.52896657      -0.85618908       0.10512179      -2.54127460
O        9.20456702       5.18971449       1.94420245       3.52295038      -0.01546996      -0.46905573
O        6.51612213       1.04832113       7.88593167       1.21351957       0.77584029       0.22144790
O        8.93006399       5.78638804       7.74523003       1.26824178      -0.02361788      -0.02157045
O        7.71344068       3.63176965       0.87881203      -3.09950265       0.04464900       0.50052698
O        1.48978135       1.56686530       0.90938479       0.75415411       1.10895571      -1.78438285
O        6.49927766       9.81860176       4.53297806       0.17226697      -0.57942889       1.61175847
O        0.87625489       6.36381349       8.12207278      -0.09794426      -2.90034151       0.70183333
O        3.45555768      10.08862552       1.01424510      -2.05233272      -1.28363214      -0.54454206
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.90463653 stress="0.028026771734803238 0.014243189517149146 0.0004280526323356023 0.014243189517149146 0.04564537813782584 -0.0018904742340377062 0.0004280526323356023 -0.0018904742340377062 0.008598651129437328" free_energy=-2696.90463653 pbc="T T T" config_type=melt 
Hf       1.69780599       8.17192008       4.20743801       1.54155113      -1.15274633      -1.05322993
Hf       9.00640252      10.36468459       4.24974217      -1.57749423       2.72620378       0.56330669
Hf       8.84815654       2.53848891       2.18428990       3.22130091      -3.03999263      -1.35486302
Hf       7.44011469      10.64251429       0.68309427       0.56157922       0.38963983       2.02573243
Hf       4.60085943       9.29491142       3.48720152       3.78621055      -1.79719341      -0.65811106
Hf       7.29998753       4.41695538       5.46306769      -1.75463676      -0.96399974      -0.93476279
Hf      10.50947342       9.22381491       1.07055013      -3.21558304      -1.06968317       0.35903850
Hf       8.66543831       5.65168684       0.07815226       0.37348021      -0.49993681       1.11533435
Hf       6.41741498       7.90264785       0.94578360      -0.25428226       2.43829570       2.93662069
Hf       7.21907941       2.77980584       8.61426023      -6.04543189      -4.17637187       3.29551734
Hf       6.92288319       8.05183676       5.44863931       0.70679578      -1.99464392       1.51231200
Hf       9.52210531       0.86784671       9.82113669       2.23149790      -0.15331101      -0.92738421
Hf       0.02029909       6.02855125       2.92058401      -2.37847623      -0.08094888       0.51573326
Hf       7.46220885      10.86320303       6.89614426      -0.33221239      -4.44208823       1.62047221
Hf       1.10502214       0.25780785       4.14079434      -3.14043256       0.29373118      -1.13146480
Hf       0.69977446       3.32430176       0.30068216      -0.76274398       0.01416647      -0.30923177
Hf      10.60856200       2.56815119       5.36369165      -0.38533563      -0.23373644       0.76824478
Hf       9.70208857       6.40713153       6.06494028       6.44799000       1.56441064       2.31645069
Hf       3.47250944       2.64458081       4.83341275       3.12020751      -6.65826657      -1.20454070
Hf       4.20744645       5.68476931       5.13240658       0.82005518       0.87983790      -1.66651633
Hf       3.14328952       4.14239314       1.90107556       1.43951785      -0.89887723      -3.35347695
Hf       2.59014416       7.90833361       1.04444499       2.80078851       1.02331171      -3.19179595
Hf       2.80596874       5.99666071       8.49822466       2.91206771       2.22475039      -0.44247233
Hf       0.95793508       9.74902196       7.03536851      -1.66348822       2.63401348       8.26964524
Hf       5.07755529       8.94059757       8.92721783      -0.13004665      -0.15225274      -2.46508520
Hf       5.29921237       5.63287003      10.15700517      -0.04241738      -1.15622335      -3.24797896
Hf       6.48621915       4.24008341       2.12207886      -2.79027149       0.17441383      -0.00659427
Hf       3.55206768       0.16907358       7.26419085       1.48602017      -1.34284258      -1.65579335
Hf       2.31092670       2.89737923       8.24176624      -0.86014448       0.99418616       0.19064897
Hf       8.77098661       8.09828242       8.93131379      -1.39584583       1.68984385      -5.78908009
Hf       2.37548840       0.16479368      10.34482380      -2.62989316      -4.22923809       4.76199139
Hf      10.65342464       4.63543907       8.40130835      -1.87442815       0.25976713       0.96016398
O        0.85977774       4.54091752       1.88636093       1.08717111      -0.67013816       0.99482671
O        0.98369589       8.63534350       0.22116724       0.47658664      -0.66085575       1.90516701
O        7.72503546       3.35665759       3.47508092      -2.36872750       1.93564668       1.36164707
O        2.72754257       9.06236888       7.39988506      -1.46319740       1.78231118      -2.13134698
O        3.33988376       7.19899914      10.43307402       0.61015860      -0.50123590       0.42874078
O        7.74692358       1.12670532      10.14560043      -1.62293373      -0.88004900       1.53577747
O        1.93867730       6.83827476       2.89968279      -1.14974462      -2.09751231      -6.99171085
O       10.63222474      11.08347190       5.29431834       2.05414765       2.17371622       1.34813456
O        3.05361845       4.15026461       3.86888343      -1.98948533       5.63406017      -2.45986991
O        2.49435081      10.07470574       4.00622753       1.22420207      -2.74462103      -2.45529185
O       10.31525338       5.05878080      10.31667357      -0.88155657       0.11494501       1.06204174
O        9.65221928      10.98386649       0.43660362      -1.15905219      -0.55637841      -1.41551614
O        0.72163735      10.39228912       9.59805864       0.01813809       2.23011788      -0.54316298
O        3.48261884      10.01985023       9.33182561       2.83091340       0.53604306      -1.16836124
O        8.43784955       0.82649856       5.71802795       0.88268729       0.76575940      -2.59737422
O        6.03731098       5.87593349       5.85893441       0.04694913       0.66153010       0.61509443
O       10.69231817       2.47999750       3.41642335      -3.71818002       0.29402149       0.43451114
O        0.51074501       3.53405894       7.03632375       0.42315039      -1.07334482      -1.90166577
O        9.92816306       2.64330702       0.40867409      -0.02385995      -0.98359331       0.56408331
O        2.85919136       5.52040027       6.38553677       0.16155190       0.37586760       2.57346693
O        1.50810199       2.07600151       4.60517321      -0.55819286       0.26647028       0.80520562
O        6.55977106       9.45837933      10.19043075      -0.86030358       0.21328288       1.28238095
O        7.08951270       8.40814328       7.51196496       0.56421714      -0.50522410       0.41646642
O        9.63206159       7.85917963      10.59603998       0.91712909      -1.21573069       0.59642297
O        7.03474005       4.43855814       9.48642249      -2.74741496       4.67631757       3.86739718
O        5.31581114       9.89952865       7.18896305      -2.24000715       1.33191929       0.59708122
O        4.48242145       7.97099840       1.85331445      -0.90617187      -0.13329592      -0.22414466
O        3.15417887       1.36739391       9.07493023       1.31319868       2.12906577      -2.27398713
O        9.25701057       4.19063942       5.74957727       2.75882645      -1.37913237      -0.78816260
O        7.26722528       6.20355440       1.50227450      -2.57140233      -1.76280751       1.37185016
O        4.12262209       4.46046869       8.49186190      -2.30871550      -0.73449882       2.62352510
O        4.58379360       5.18353001       0.95811546       3.32741232       0.17894857       0.38909428
O        5.15790937       3.60384711       4.76554304       2.84643007       2.59477170       0.49851056
O        1.35374415       0.67490345       7.15756546       2.17892245      -2.17284791      -0.72908450
O        0.75502528       8.90384610       5.51755144      -3.83797253       0.78204660       0.04004913
O        3.15400004       2.51773042       6.61532390       0.51042666      -0.30967287       3.54962785
O        8.93454449       2.82443067       8.55689933       9.06219001      -0.88822498       0.00181221
O        8.97740835      10.35951566       8.30108392      -0.21598770       0.95104759       1.86712444
O       10.41685689       7.91994461       2.68504836       1.59843843       0.12934038      -1.37128539
O        8.89165097       9.01452613       5.55671832      -3.36684039       1.36861707      -4.25808467
O        6.21364391       9.60644706       2.00211405      -1.35503798       1.52456481      -0.36606292
O        4.75503312       6.89821224       8.51517931       0.74725201       0.35326355       1.35790151
O       10.44933701      10.72180451       3.01343946       2.94296423      -1.35686028      -2.71347516
O        9.75108116       8.09242738       7.05495828       2.72055897      -1.28814168       5.66829609
O        0.39166223       6.63312882       4.90006086      -1.82962475      -2.42878613      -1.20506454
O        8.26320228       8.86419639       1.16530505       0.27076926       0.92839706       0.13341821
O        3.80905625       0.50945944       5.14798192       0.23572983       0.65925745       1.99337783
O        8.35104063       6.50170363       4.96594468      -5.40983660       0.24164311      -3.26181227
O        7.76239461       0.60442962       2.40131531       1.97885635       1.94421869      -0.88616576
O        5.50374496       7.54963211       4.09669078       1.72482495      -0.00333314      -0.10313585
O        2.40929719       4.85982457      11.10551330      -1.03963639      -2.58870314      -0.31375057
O        7.15785836       7.09038430      10.41885667      -0.24570779      -2.69656913      -2.90395727
O        4.66914445       2.60606038       2.00284580      -1.09003902       4.03712042       0.43086841
O        3.40914789       7.44397396       4.44661133      -0.06697063       1.12221809       2.42678411
O        6.92746199       3.40710502       6.97305727      -0.87324179       1.73712480      -4.39723128
O        0.58014609       3.13339061       9.41637518       1.63685317      -0.75238575      -0.46113622
O        9.25842032       5.18889188       2.25496523       2.24597965      -0.15159653      -2.00323750
O        6.43336308       0.95598051       7.74878417      -1.26981977       2.57628213       1.75911964
O        8.98626094       5.79267649       7.79366158       0.87581676      -0.53826792       2.13487851
O        7.51413801       3.50338532       0.78500890       0.28747711       0.32573408       0.81744331
O        1.62865694       1.59304964       0.65081664       0.00470377       1.76340760      -0.58373565
O        6.46688096       9.67572440       4.52146059       0.18781718       2.29072472       0.65336451
O        0.93799920       6.10586357       8.34013795      -1.90884740      -1.34025083      -0.14841758
O        3.34522809      10.18023639       0.72849472      -1.88984079      -1.47996365       0.73190926
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.44384148 stress="0.06787109482080891 0.019911067809784386 0.0012277547958587714 0.019911067809784386 0.07416582738591414 -0.003468791148147554 0.0012277547958587714 -0.003468791148147554 0.026822185533166905" free_energy=-2685.44384909 pbc="T T T" config_type=melt 
Hf       0.22281113       7.98842589       3.94325307      -0.79299388       1.58701046       1.43423839
Hf       9.50045612       0.44141901       3.37566789       1.38843107       2.25244642      -5.44999545
Hf       9.02722955       2.29956317       0.82663418       2.26139480       1.41596398      -2.72320445
Hf       6.87825292      10.39743806       1.13067232       2.52229424      -1.39787818       1.16223940
Hf       3.11041031      10.19582161       2.95185887       1.00373607      -1.10445952      -0.60370341
Hf       6.22154970       5.22975763       6.25379579       0.27269949      -1.60266333      -0.95238842
Hf       0.92260803       8.19859870       0.07009996      -0.81906823      -0.86559362      -2.30055963
Hf       5.45684789       5.57273373       9.67115882       2.50133853      -0.98361055      -2.56186066
Hf       6.68933155       6.31967106       1.83009123       2.92009108       0.80057103       0.15544681
Hf       7.05283133       2.74474637       8.40656392       5.25139525      -4.51689928      -0.60619681
Hf       6.93005313       9.18478787       4.26121533      -3.02032994       0.06711909      -3.02352170
Hf      10.24261693      10.65929645      10.53951147       1.85145016       1.44640217      -0.63061481
Hf       1.66562211       4.29693114       4.80437492      -2.59304146       3.06377989       1.11731130
Hf       7.95660133       0.21542527       6.63024545      -1.43725251       1.71087272      -2.44456130
Hf       1.50524328       1.70328149       0.99204521      -2.65243216      -0.11895918      -1.55902654
Hf       0.00983826       5.25889443       2.30431192      -1.91858714      -0.85297526      -1.79251372
Hf       9.65488805       3.15904124       5.71190278      -0.97829851       1.34992204      -2.41394522
Hf       9.49636938       6.55965655       5.90500653       1.08996455       4.97107005       1.71327065
Hf       0.92680817       0.34656479       5.04266198       0.71365599      -1.19338534      -1.30509344
Hf       4.19704660       5.94477298       3.84028612       2.21249580      -3.33902380       1.54687301
Hf       3.62630237       1.95251188       3.48662261       5.42441771       6.48029104      -1.35207360
Hf       3.77098845       7.46898547       0.87495499      -1.61456718       2.08986858     -10.12798854
Hf       3.04427580       6.24531086       7.16238596      -4.94524728       1.89016237       0.54961630
Hf       2.24955593      10.30204325       8.40672520      -0.49680923      -2.58716767       5.87789508
Hf       5.53871335       9.19763635       9.13956347      -7.77900496       1.60812224       0.61920533
Hf       2.00287690       4.65144904      10.42027730      -4.59934862      -0.05509382       1.67959818
Hf       7.10977569       3.34873224       2.87147136      -2.02550090      -2.50167995       2.81922227
Hf       4.21368481       0.15678281       6.47394693       2.74094358       0.82346029      -2.85735196
Hf       3.59076605       2.83004012       8.38518342      -3.16659209       0.11363315       1.43830837
Hf       8.52214709       7.56301252       9.67191801       1.54100519       0.13840126       0.85465604
Hf       5.10209507       2.33585390       0.27467087      -0.40298822      -2.56044976       2.28703283
Hf      10.89704891       2.32302709       8.61006086       1.51518160       2.40854975       1.53009943
O        1.28915312       5.34749852       6.45909535       0.93498833      -1.81036574      -0.75935468
O        1.42160219      10.73527266      10.90496559      -3.35093134      -0.98594812       1.23489210
O        8.60904575       4.92729219       5.65502272      -3.09630903      -3.55791956       1.49907574
O        5.26677046       7.09301409       8.46784650      -1.02715554      -0.53842015       0.88283808
O        4.01371413       5.34312899      10.98485316      -0.89332504       2.16155336       0.18269389
O        5.48774232       3.01762739       9.54965453      -2.68247876      -0.51228556       2.54674468
O        2.79571573       8.19528659       2.23774266      -2.47744559       2.83007023       0.76903548
O        1.19250683       3.90806009       1.04995659      -0.95201689      -0.09365617       0.36491471
O        4.83280195       4.27669237       5.06584743       0.46533718       3.35283170       0.65273895
O        0.78750484       2.37263458       4.80084033       0.49911979      -0.69137361       0.54825159
O        0.70671002       6.17084891      10.94432074       2.43364246       1.95854113       0.69321462
O       10.66070498       2.01441137       1.97800601       0.14936731      -1.06989164       0.44740034
O        5.42510130       0.11647476       0.00648772       2.01026702       1.60627154       0.52278236
O        7.15385004       1.75693174       1.53346061      -1.64002702       1.64631373       0.03333532
O        9.73650238       0.48451846       5.19233950       2.09187118      -0.26363219       5.15778908
O        9.24356407       7.59287074       4.22930213       0.34999611      -0.53588354       0.24435458
O       10.44536434       4.72725987       4.18106907       3.43127646      -0.05744134       0.29309357
O       11.07875504       0.18663659       8.70099873      -0.75051288      -1.56291031      -0.15034568
O        0.07668720       1.69061884      10.62263640      -1.76331154       0.60082492       0.38489955
O        2.11665067       7.89882902       7.58849954       2.68904324      -1.37949732       0.21510248
O        2.86302296       3.93509547       2.76353896       1.14042208      -0.75195651       4.80542286
O        8.82730064       0.36814034       0.96586931       2.19959536       1.35416249      -1.20600588
O        7.19116054       8.77752509       8.97987785       6.32797331      -0.45213839      -0.23767602
O        8.66847584       9.47896021       0.25391294      -1.35506455      -2.14909802      -2.86052881
O        7.17165696       4.54882653       8.26209454       0.66450180       4.19735788      -0.23010477
O        4.28799291       9.78546431       7.60230658      -0.23074785      -3.19051478       1.21918942
O        4.80142058       6.92396094       2.16187319       2.78465418      -5.14548481       5.15499275
O        3.65945826       1.94838538       6.79605057       1.49173655       1.10872897      -2.32724454
O        9.24145000       2.12116361       7.32058041       2.94323491      -0.13494198       1.50532405
O        7.21873708       6.22816671      11.06807661      -1.29782609       0.41463137      -3.09513013
O        2.80057744       4.69986804       8.71589985       1.70039453       1.75864588      -2.24794041
O        5.77122712       4.01526128       1.39283883       0.56614574      -1.07201725      -0.64308079
O        2.89216142       6.16173186       5.08026205       4.08931132       1.56106858       4.01799397
O        2.02124241      11.03608522       6.74690526      -1.55323974       0.62087710      -3.63352495
O        1.92902098       9.60655546       4.27995483      -1.54740695      -1.67065814       1.74825305
O        3.64038809       0.46403710       8.94547605      -1.20693836       1.37643853      -1.18081226
O        7.20854916       2.33690988       6.48634144      -1.15521299       1.18394289      -1.42439758
O        2.63112910       8.79412508      10.30894504      -1.67758696      -3.08740815       1.16357980
O       10.87165275       7.25569248       2.10779497       1.11728198       0.63455720      -0.30811275
O        6.09890368      10.86780760       5.78418945      -2.60721576       1.93051363      -0.24577935
O        2.77058238       2.59802485      10.51817662       1.82124545       1.03569752      -0.01587953
O        5.00405936       4.52132619       7.74473897      -1.88414401       1.41829039      -1.42733493
O       10.85363634      10.22669149       3.26241216       0.74301054      -1.57909839       2.15779210
O       10.49355820       8.44273458       9.75172239       0.53838376       0.87719790       2.24785159
O        7.71467938       9.52355638       5.81206022       4.89973806      -1.84582014       2.92520726
O        8.51541168       2.36145388      10.04862959      -0.62440433       0.43665498      -1.03530829
O        3.08091719       0.55165497       4.54793627      -0.15683197      -1.96670056       2.58885782
O        5.85582289       7.21547728       5.10880826      -0.60598485      -2.03221115      -0.19039973
O        9.07884181       2.57572055       4.04922535      -3.46689617      -0.69281097      -2.29320642
O        8.32541522      10.23836613       2.85283738      -5.73525107      -2.60576656       1.90917026
O        1.48226853       6.08460403       3.71409085      -4.21546446      -0.15896889      -3.63405702
O        5.14722206       8.54909995      10.95339626      -0.38453309      -0.91514313       0.11479567
O        3.64220060       1.35066273       1.65898655       1.16324617       0.92392158      -1.15516257
O        5.35620494      10.31788660       3.34918954      -1.20454705      -1.37857850      -1.51515026
O        5.59621453       1.99955490       3.92789300      -1.04400084       1.98138255      -2.53544929
O        1.41395175       2.95029584       7.62522501       0.71442371      -3.72619179       0.30275153
O        9.05230503       4.80993639       1.52870498      -0.03502464      -1.81051419       1.37719461
O        7.01011464       0.54360689       8.12618430      -1.19461828      -0.90971280       3.86426232
O        8.51297716       6.84907259       7.95468064       1.13780021      -0.03536938      -1.39127044
O        6.74851239       5.08287928       3.57047007      -0.52040803       2.22191396      -0.94794336
O        0.06905153       4.31450570       8.89024422      -0.47921762      -1.21512956       2.68500886
O        6.45189409       8.28627300       1.88422532       3.98122088       0.71503585       1.29457465
O       10.95520087       7.81623813       6.15144319       0.83687000      -0.61682703      -3.23600853
O        1.63002159       0.27966675       2.49342023       0.93154687       1.75705313       0.09141553
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.5537572 stress="0.04589133976582865 0.011458324445424339 -0.0028110794475025708 0.011458324445424339 0.07992096444776685 0.0096688319308173 -0.0028110794475025708 0.0096688319308173 0.030407980073803364" free_energy=-2685.55523403 pbc="T T T" config_type=melt 
Hf       0.17703791       7.92191117       3.94004992       2.31943471       3.49539847      -5.22388948
Hf       9.39286661       0.50162773       3.30411919       3.19526147      -4.40278623      -1.16163125
Hf       9.18854228       2.31784327       0.88913935       1.81072735       3.95630790      -7.60321428
Hf       6.86551441      10.40328944       1.08514146       2.12905549      -1.26153509      -0.13657024
Hf       3.03899790      10.14111860       2.97109276      -0.23590831       1.68493531       3.70232930
Hf       6.16095423       5.15514885       6.18581079       1.22718841      -0.14146781       0.41121683
Hf       0.88697974       8.10985254       0.20911172      -6.45864481      -0.70116483      -0.62119236
Hf       5.52153277       5.58780257       9.72622782       1.52991357      -1.74767783      -2.13362017
Hf       6.70732185       6.33568358       1.80946125       3.38055306       2.28348762       0.95996779
Hf       7.07544775       2.70271278       8.49319190       2.74882727      -0.01156434       1.21509263
Hf       7.00636056       9.22686955       4.24620736      -3.60626265      -2.92582746       3.19364355
Hf      10.15800861      10.60663343      10.48309204       3.61787544       2.12729737      -2.41106276
Hf       1.70370735       4.31010406       4.81835246      -3.02621620       2.57038296       0.73000888
Hf       8.01843984       0.30247522       6.58591841      -2.95132598      -0.29520613       2.99446618
Hf       1.48084390       1.74732340       1.02813812      -1.41976101       2.36551777      -5.61243644
Hf      11.07588422       5.37126700       2.35152055      -1.75746872      -0.56597117      -0.97274493
Hf       9.61512737       2.99793865       5.68344986      -0.55798183       0.08639558      -2.62402652
Hf       9.60348683       6.52666138       6.01014275      -0.25524229       0.72421193      -0.39421851
Hf       0.90385675       0.35141683       5.07170458      -1.39169782      -1.72385657      -3.99366293
Hf       4.31811638       5.90619213       3.84170576       0.15762867      -3.15335652       6.15244626
Hf       3.72784535       1.99859878       3.49321007      -3.97751436       2.79571281      -0.35220572
Hf       3.70392803       7.55531010       0.91232147       2.06041810       1.04294752      -3.25249362
Hf       2.99892910       6.26435270       7.21773964      -2.37800866       1.25726039       0.34263937
Hf       2.21103683      10.40597865       8.44971646      -3.28292226      -1.58464833       3.18959918
Hf       5.41952051       9.15670861       9.11551297       5.11069329      -2.05309941       2.96218590
Hf       2.00234763       4.76589203      10.39926412      -0.35159590      -2.50399875      -2.39022160
Hf       7.21091737       3.30674165       2.77604766      -4.68352030       1.94176672       2.24256907
Hf       4.24572008       0.14652636       6.34032858       0.48262656       0.78448254      -1.24728050
Hf       3.50132468       2.75351643       8.40052672      -3.02356049      -0.86817260      -1.01815691
Hf       8.51736180       7.66178043       9.62807892       0.49318007      -2.07622899      -0.18853136
Hf       5.16843429       2.26916080       0.28503951      -0.58438520      -3.23014592       2.73369085
Hf      10.87067541       2.25098456       8.51311000       3.45814446       1.66964404       5.56880117
O        1.42929073       5.08615008       6.84715656      -0.01448849       0.44301852      -5.28920257
O        1.17289795      10.75330251      10.80636529      -1.29972600      -1.61206128       2.20359620
O        8.65501402       4.56355382       5.81744797      -1.58180521       1.69771977       1.19260162
O        5.41278610       7.07434379       8.62134586      -1.68824914       1.48858922      -0.54386604
O        4.03757325       5.45067451      11.08860596      -1.82503294       2.49159467      -0.15546025
O        5.13396639       3.05612150       9.62699506       3.56086300       0.62517631      -0.93543248
O        2.55291519       8.48143040       2.31890325       0.53475684      -2.86663228      -4.58619335
O        1.11487895       4.08777788       1.52036888       0.00527572      -0.65250061      -2.72224803
O        4.97768697       4.24273285       4.89513152      -1.09755125       1.51404268       0.28020182
O        0.76095596       2.30082309       4.56334578       0.09048316       2.15796640       1.78970870
O        0.77822728       6.13103125      10.83433192       0.16720252       2.64438747       0.80033651
O       10.78076198       1.85732555       1.81387322      -0.64134965      -0.40596262       3.48513122
O        5.30486980       0.20825201       0.05400080       2.97221692       0.14666102       1.06328818
O        7.17223177       1.74118091       1.19479295      -1.32421002       1.03852593       2.09286842
O        9.89842668       0.47699676       5.35898712      -0.75957532       2.15237779      -1.55607236
O        9.32345742       7.36631830       4.09943531      -1.69816247      -1.16912840       0.68478550
O       10.53346261       4.87792672       4.42762025       3.08287366      -1.58355549       0.36337008
O        0.00129868      10.99194667       8.61117038      -0.10009504       0.53762873      -0.15020961
O       10.98287971       1.64189905      10.53246227      -0.96721530       1.55806469       0.27105976
O        2.31707508       8.04211413       7.77903171       1.31198914      -0.81931703      -0.32232118
O        2.86453568       3.81000371       2.95786053       1.57656104       0.73253655       4.75267759
O        9.04170792       0.47652925       0.81393166      -0.15998997      -0.97247054       2.80146373
O        7.43247636       8.94243173       9.01205163      -3.27976324       1.85623125      -0.90893373
O        8.62554767       9.66163968       0.17833015      -4.69953294      -3.25451471       0.11630259
O        7.52176856       4.87573612       8.22896664      -4.19771650      -2.81432191       0.93558941
O        4.49441110       9.88611248       7.79750963      -3.92448499       1.40073651      -4.20963462
O        4.93092053       6.77541115       2.29794327      -2.57202470       0.80065091      -2.74811658
O        3.51731110       1.90691383       6.60411321       2.90070238      -0.00906286       0.08615757
O        9.36383356       1.88216356       7.40522727      -0.35562886       0.83132694      -2.51311025
O        6.68399100       6.73392916      10.90835457       1.64074030      -2.38785392       0.49079187
O        2.86427899       4.58925799       8.45867202      -0.69649460       3.26061586       4.95209553
O        5.96671641       3.91245595       1.38036678      -0.51886865       1.36489541      -1.42222361
O        3.05776928       6.34495225       5.22432012       0.95051170      -1.25578761       0.22118355
O        1.69963893      10.94873137       6.58626930       2.49940386      -1.25483787       4.96224472
O        1.77370012       9.31425295       4.46141704       1.05039186       2.42568452      -1.68880513
O        3.53473860       0.55158410       9.22580991      -1.84252822       0.31793803      -2.58797386
O        7.19823417       2.35372425       6.57742137       0.14160178       0.06903009      -1.27496842
O        2.24209509       8.59193471      10.27226356       5.26678862      -0.37396416      -0.25903408
O       10.97937689       7.33848185       1.80740128      -0.13955760      -0.21831514       0.99921699
O        6.09232533      10.99898243       5.74773188       0.43344566      -0.07271132      -0.52395418
O        2.78195834       2.88753831      10.35567494      -1.11873080      -0.59522031       2.73534189
O        4.82168923       4.54993016       7.50721521       2.36939453       1.10712618      -1.09158048
O       10.80716014      10.21878014       3.19237440      -1.48500408       1.69013315       1.16861179
O       10.17916674       8.57915621       9.83024697       3.48951309       0.01319334       1.53861811
O        8.28584647       9.66361824       5.78027143      -1.20089147      -0.37628510      -0.67235012
O        8.51754741       2.43294216       9.87225479      -0.86986765       0.75538127       0.59216998
O        2.94977568       0.54215304       4.71468797       2.38639397      -1.29091798      -2.32270348
O        5.58858831       7.32649620       5.29021016       0.59493516      -3.05444637      -0.72452060
O        8.63613879       2.53008561       3.74707624       2.48105415      -2.36705180       1.65085566
O        8.02898019      10.05955137       3.00702561       2.51722614       5.44305409      -2.33571466
O        1.44182697       6.25029707       3.56037679      -1.02134821      -1.69483726      -0.06502912
O        5.08293471       8.60591103      10.99756402      -2.57168763      -0.29652631       2.04074841
O        3.69579653       1.53126156       1.60441539       1.31044776       1.44055780      -1.95005132
O        5.31769129       9.82998795       3.25520136      -3.37165682       1.58618425      -0.20948672
O        5.45355466       1.85233545       3.66265030       5.96418719       1.08980222      -0.61684458
O        1.49800982       2.67746957       7.75608362      -0.36893033      -2.67088003       0.02486897
O        9.26353949       4.55148398       1.67619134      -2.08661810      -1.49903092       0.46472330
O        6.96549292       0.39635966       8.51991928       0.97021382       1.33025701      -2.31743518
O        8.73185917       6.89551436       7.84676268       1.66412483       0.76578718      -2.11828484
O        6.78138271       5.25973381       3.77173931       0.48356851      -0.22804602      -3.61761376
O        0.03709313       4.28058517       8.84955585      -0.20361884      -1.61489488       1.73373939
O        6.69690912       8.33219994       2.13417303       2.25827240      -2.59845130      -0.88258000
O       10.94427687       7.93304711       5.65608692      -0.06973128      -1.61755887       6.91340870
O        1.78413229       0.65856748       2.40738216       1.29748547      -4.68877182       4.85270004
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.38098209 stress="0.020699290433685503 0.0035713203311773106 -0.03181950291132347 0.0035713203311773106 0.06520640607515224 -0.014227832115424163 -0.03181950291132347 -0.014227832115424163 0.02560078469970394" free_energy=-2690.38098209 pbc="T T T" config_type=melt 
Hf       0.55985622       8.77855252       4.80378079       0.38116943      -3.71465088       0.73388734
Hf       9.39476153       0.42279636       2.26746104       4.96105031      -3.02660887       0.87125101
Hf       9.24036392       3.83559036      10.31615630      -5.43358001      -3.58101399      -3.21492171
Hf       6.43283070      10.14811792       0.05345698       2.32490190      -2.46915871       3.51998323
Hf       3.00012581      10.54792765       2.80395086       1.97421424      -1.49175346       0.21737028
Hf       6.10631653       3.29412409       6.46696327       2.43412685      -2.01940975       7.85302535
Hf       0.69845268       8.56957520       0.71123339      -0.95681919       1.77232411      -0.89516515
Hf       4.78003196       5.06956641      10.08858220       3.30382506       0.01312255      -2.47696168
Hf       7.03486690       6.48636988       1.68285211      -2.48305694       2.82910259      -2.81478119
Hf       7.03817824       1.40275784       8.79646508       2.71640628       1.02751943      -3.73265905
Hf       6.53675155       9.27586181       4.04591179      -1.55085020      -1.10591735      -0.67315915
Hf       9.75831951       0.39949205      10.27503685       0.95066760      -0.21423228      -0.85025868
Hf       2.38701243       5.14783886       4.19076071       1.83462980       2.48642862      -0.25851042
Hf       8.51408235      10.67713881       5.99971724      -5.01811951      -1.01051588       1.05503737
Hf       0.98210898       1.98194947       1.36571502      -0.27019404      -0.76437611       0.93011349
Hf      10.28334129       6.00041301       2.20790110      -0.65028658       1.13188615      -0.06937490
Hf      10.21576304       3.66405594       4.59664462       1.38058308       1.62674169       3.20183452
Hf      10.04201536       6.39761617       6.89063711      -0.97441804       3.43657465       0.46280300
Hf       0.83239125       0.46228069       5.99678689       7.43714396       3.00329494      -0.16735768
Hf       5.47363671       5.77395765       5.00513866      -1.22011513       2.87861857       2.74323056
Hf       4.33132362       2.28307925       3.63938898      -1.84078767      -3.03779671       1.05005098
Hf       3.74334449       7.52737435       1.48936171       6.76496889      -3.89064535      -0.97612607
Hf       2.89784552       5.92667338       7.55380649       0.03761585       4.14056893      -2.52599013
Hf       1.53440784       9.80600842       8.62674682      -0.05391597      -0.96406948       1.52931864
Hf       4.43930667       8.61076551       8.88686812      -4.26937575      -3.99638373       0.29778262
Hf       1.10171280       4.75501235      10.65878218       1.93954637       1.61015742       1.96949329
Hf       7.60842942       3.34742735       3.44030845      -3.02319871       1.73964917      -4.32839443
Hf       4.54636902      10.79031789       5.88036034       0.37401191      -2.79033655      -0.73320934
Hf       3.58610861       2.14847379       8.75415425      -4.28736234      -4.76040667      -5.03426473
Hf       7.77256543       7.48220326       9.06274765       1.14856282      -2.82978029      -1.05818959
Hf       5.87184908       2.46267264       0.61062577      -0.68248237       2.13775973      -3.49760638
Hf       0.67498354       2.51716172       8.12075834      -0.03789745       1.14880311      -0.88417592
O        0.78050330       6.28125070       7.43504939       2.13747018      -2.99348311       2.07519906
O        0.31136469      10.99154448       1.89759384      -1.80870954       1.85252158      -2.28594738
O        8.09067686       3.33759875       5.12167784       0.86183989      -0.08507703       5.07865590
O        4.78775382       6.68539709       8.32166048      -0.99247272       0.87375077       1.88651142
O        3.72628698       6.41155227      10.82481478      -2.12832074      -0.17535185       1.35728577
O        4.14341979       2.96472645      10.20049171       4.09050336       2.45240769       5.38065777
O        2.29242656       8.54746116       1.73055569      -0.01398086       4.08353239       2.70145999
O       10.03533693       4.45745592       0.68410815       3.48263533       4.39054048       3.64779481
O        5.58391643       3.53415968       4.68387507      -0.70340469      -0.12487323      -3.54840140
O        0.63101905       4.98801507       3.51826734      -3.27299693      -0.06225222      -0.48346090
O        0.86575285       6.62018127       0.53387948      -1.70073345      -1.68105742      -0.15027683
O        9.86545517       2.03836024       0.54726755       2.12837157      -2.19871278       0.40695595
O        5.79840546       0.66450172      10.30625550      -0.35668872       0.80948203       1.50133766
O        7.50848257       3.23754138       0.03348234      -0.21023228      -2.62046269       0.87979939
O       10.31417374      11.05323714       5.64173628      -2.51857498       0.25703536      -2.03754709
O        9.67134309       5.40442101       5.36923902       1.33288586      -0.79029540      -1.48017794
O        8.73210864       5.03969286       3.19383458       1.41115682      -1.91542997      -2.18680724
O        0.24674123       0.70091130       7.94962067      -0.77752218      -2.13983180       0.34820571
O        1.63676466       2.22572880      10.06517682      -0.50094949       0.60764536      -0.51304410
O        2.55550388       8.08227067       8.04136082       0.99095002      -0.91929182       0.15713410
O        2.65746816       2.85659345       4.30384583       0.98857235       5.44645807      -1.76859313
O        8.38336580      11.00570829       0.77509822      -2.49884350      -1.08129552      -1.28972207
O        6.22216605       8.96929840       9.73461723       1.30397582       0.12216842      -1.66480744
O        9.54585791       8.17042981       9.17552653      -2.64246508      -2.36540108      -0.22155947
O        7.05009613       3.34107114       8.55395499      -0.89056394      -1.07791478      -0.75617523
O        4.35882085       9.87208307       7.60777297       1.11421906       1.23250373      -1.15179860
O        3.86107460       6.00930203       2.93543615      -3.34818318       0.33551697      -0.29667866
O        5.12706071       1.62392197       7.50694031      -0.94226819       1.28620255      -0.04326727
O       10.71367268       3.35956973       6.54240766       0.49850712      -1.27315904      -1.87847939
O        7.10066786       5.75239943      10.42749500       0.55754128       1.96850817      -0.45232192
O        3.08751887       4.10162257       8.33161103      -1.79860743       1.65807214       1.68086270
O        5.41079543       4.35095860       0.61641905      -0.31685000       0.09740790       2.54276525
O        3.59322556       5.89222370       5.62074309      -2.92603108      -0.47224447       0.30688947
O        1.20830254       9.82599628       6.59313555       1.89192745       0.35079052      -0.23804921
O        4.29808231       8.84566815       4.74603880       1.95789797       3.81423472       0.11832991
O        2.69167892       0.19265457       8.79577353       0.71023421       0.56010599       0.22139819
O        7.30776514       1.11680041       6.87144876       2.63712796      -0.17680839      -0.16422796
O        2.35001905       8.87141919      10.28852644       0.05918110       0.48832616       1.34418643
O        0.07987513       8.20610252       2.94627474      -1.47537518      -2.03151738      -2.57281443
O        5.81242121       0.37380655       4.64145761       1.83191517       0.03950124      -1.56510600
O        1.64716707       3.92295587       1.10699559      -0.07202015      -1.25061641       0.47125485
O        4.97895455       4.76557725       7.00422683       3.07449324      -3.41508321      -1.23106846
O        1.45802488      10.50005080       3.83577097      -1.67571277      -1.26247198       3.91200442
O       11.04191616       9.85322438      10.51820716      -0.18200856       1.85047515      -1.55775569
O        6.79120364       9.72352539       6.34238122       0.78804225      -0.40357904      -2.20324431
O        9.40887747       2.05423969       9.06745140      -0.85890617      -0.67813307       1.34029905
O        3.38596433       0.74765219       4.49558126       1.12346272      -1.83105659       0.16552466
O        6.57370073       7.00416696       5.76182150      -0.47470601       1.04633149      -1.63516290
O        8.68162111       1.73357456       3.27963817      -1.05514995       2.91349576       1.65638742
O        8.73396213       9.92098091       4.12986889      -2.70023182       1.87619206      -0.33883295
O        1.50914375       7.13195326       5.21109800      -0.20368682       0.06561118      -2.40414494
O        5.74460338       7.83494642       0.62653055      -2.65497587      -1.01324079       0.95272922
O        3.13423833       1.01057633       1.69607957      -0.59443010       2.34196437       0.66419410
O        4.95873876       9.74821090       2.30666735      -1.09309559       0.90153041      -0.76355739
O        6.18425453       2.23976287       2.45880894      -1.51456697      -0.27901756       0.41356188
O        2.18390126       2.17037401       6.67117341      -1.77182864      -0.86963042       3.10573581
O        8.76649756       7.06766425       1.44037201       5.39733676      -1.57329173      -0.35191851
O        8.27442263      10.72801110       9.36491353      -1.86270607       1.15075176       0.05484522
O        7.97664806       6.18829507       7.52100359       2.52157378       1.63938251       2.93370387
O        6.20295638       5.85390587       3.31121226       2.61874706      -1.30421402      -3.15346355
O       11.05887270       3.83610886       9.50159063      -1.24379098       2.23030051      -1.30815570
O        7.16912814       8.49512558       2.27939449      -0.54134315       0.73221107       3.65776688
O       10.41061454       8.32208878       6.31236650      -2.11844874      -0.87635067      -0.98930929
O        0.14194933       2.36020830       3.10378597      -0.28015024       0.15069134      -0.52163495
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.03016466 stress="-0.002052921711189159 0.003322053680537641 -0.023766328784018166 0.003322053680537641 0.01234956880728939 -0.021844911787892694 -0.023766328784018166 -0.021844911787892694 0.0197478391203847" free_energy=-2685.03016466 pbc="T T T" config_type=melt 
Hf       0.54509994       8.62223411       4.79803749      -1.27854395      -4.09102404       0.73273518
Hf       9.58459949       0.39844707       2.28568338      -1.42327903       1.37693181       1.78723011
Hf       9.30644456       3.72378626      10.49717898       2.34342720      -1.07654884      -3.60917388
Hf       6.19488075      10.11780674       0.04640134      -2.97344249       0.10571820       2.79149394
Hf       2.99228477      10.65433034       3.04630656       1.94864375      -1.05372044       1.20885270
Hf       6.25294763       3.24201922       6.54445830      -0.88374957       1.81060685      -1.92373802
Hf       0.53659901       8.50930306       0.69851421       1.93249235       3.10374355       1.20180827
Hf       4.90831843       4.99990342      10.14157734      -2.48270775      -0.03656418       3.85910597
Hf       6.90477137       6.53807833       1.45236444      -0.31960780       0.03853583      -1.07106137
Hf       7.05242480       1.62676912       8.78517430       0.52387107      -3.91018149       0.55558680
Hf       6.34001568       9.38276899       4.29536789       0.57589083      -0.19485330      -0.74561719
Hf       9.89790430       0.28817057      10.00454935      -4.50180218       4.08796235       0.66465573
Hf       2.41482545       5.14136980       4.24620336      -2.20911308       1.85429513      -1.70925446
Hf       8.42501363      10.79655058       6.09153004      -0.43592368       0.89055929      -1.03023860
Hf       1.05470788       1.76472368       1.42303615       0.56527297       1.56533383      -2.78274642
Hf      10.42351766       6.07410566       2.37293659      -2.53491057      -1.11096279       0.58081511
Hf      10.03353986       3.71065877       4.74338724       0.04484309      -1.12088855      -0.01721153
Hf      10.05874309       6.18066240       6.77556932      -2.22636480       2.22370886      -1.22487787
Hf       0.94089834       0.52483762       5.77411516      -2.47694570       0.63636638       1.16193156
Hf       5.49938975       6.03737363       4.59124910      -6.42401205      -8.49332152       0.85730130
Hf       4.63013840       2.08417700       3.59024345      -4.27064540       2.22309616       0.22968938
Hf       3.87039493       7.52759439       1.64903977      -3.63748554       3.17398513      -2.67852272
Hf       2.93842059       6.08483017       7.50012914      -1.48798924      -1.37755031       2.51492377
Hf       1.45289915       9.66794001       8.80076142       3.58863849       1.66633339      -3.43544872
Hf       4.41861349       8.45855239       8.80903775       6.13706304       7.24583999       5.79623182
Hf       1.22675191       4.79377891      11.00188801       0.44550459      -2.40119307      -3.69626294
Hf       7.45129884       3.37717461       3.35223296      -0.76332348       1.21389201       0.27209628
Hf       4.51273940      10.81909703       5.93859028       1.70807793       2.07597585       2.70163754
Hf       3.49243122       2.33660299       8.56440393       2.17674785      -0.18324363       0.92551369
Hf       7.75019503       7.53686650       8.95277349      -3.80925373      -2.04256850      -0.42659389
Hf       5.91818911       2.50888227       0.37890640      -2.31321591       0.76045949      -0.72337372
Hf       0.76174692       2.28428063       8.26954982      -4.82289824       2.09764670      -0.17197433
O        0.60389758       5.98632284       7.57327297       5.75349420       1.18848910      -1.32330245
O        0.09400395      10.83505268       0.88465552      -0.16175092      -1.89675020       2.61236252
O        7.87506509       3.70898178       5.58862619       2.45979439       0.08232095      -3.80379108
O        4.86807891       6.70258455       8.94578561      -0.51460548      -3.83776379      -1.56519214
O        2.83950462       5.75563857       0.03452577       4.24511526       3.36143983       0.31641123
O        4.76952537       2.90686728       9.90272835       1.34101227       3.86630141       1.38629029
O        2.54005538       9.10514789       2.24097114      -3.41046859      -7.45833402      -3.69629917
O       10.51135512       4.21223940       0.71031393       1.56793808       1.61407861       2.07681214
O        5.48524571       3.64819825       4.34445889       2.32281688      -0.65368594       1.96154296
O        0.41096499       4.65996630       3.72932630       0.83543876      -0.84505634      -0.71619624
O        0.47704940       6.63515803       0.60697355      -0.91373557      -1.75293456       0.62749712
O        9.83147545       1.54205950       0.66268577      -0.62890673       1.29364108      -0.62164332
O        5.76872641       0.86460135      10.39600366       0.67083726      -1.70045226      -0.04185587
O        7.56699441       3.27832150       0.03022965      -1.07184677       0.76920318       0.31352901
O       10.11835456       0.54339118       5.62041265       2.48322434      -1.22502030       0.76781731
O        9.62213647       5.68615751       4.79149868       0.55528139      -2.30347920       1.49989506
O        8.84868281       4.55013576       2.48160719      -0.60261989      -0.11737834       2.09410425
O        0.02746502       0.34656479       8.16838205       1.85504923       1.67166088      -1.54056528
O        1.00672274       2.10292905      10.12928190      -0.61103186      -0.60998535       1.86456855
O        3.09382653       8.02255090       7.80889726      -7.54492700      -1.59634898      -4.24725233
O        3.15460661       3.47765139       3.81460584      -0.76592934      -0.80889742       0.57064103
O        7.63899695      10.89375824       0.68532974       5.05159212       0.87579206       1.83213569
O        6.34635956       9.07969875       9.58379353       1.19930822      -1.84225365      -0.21311924
O        9.37547021       7.51153243       9.45413975       4.30031709       2.92525511       3.33911533
O        7.02053792       3.43381830       8.26167213       0.83512270       3.34922783       0.99857084
O        5.12005805      10.06194924       7.78397261      -2.83149234      -0.44891799      -2.51722756
O        3.26217391       6.15743829       2.73146370       1.48815694      -0.84155687       2.26215062
O        5.19828162       1.94067163       7.68760900      -1.62721852      -1.19550778      -2.00798504
O       10.87515147       2.66424345       6.53473190      -0.19588168       2.27775215      -2.76731282
O        6.54286239       6.39488075      10.58093293       2.36357586      -2.55705598      -1.54288634
O        2.68486831       4.36829190       9.17094262       1.11832405      -0.08978341      -2.81697793
O        5.01224673       4.45831697       1.02023554       1.10444053       0.40715948      -5.15750387
O        3.41904724       6.29413183       5.74493371      -1.01605668      -0.45239075      -2.99071483
O        1.26706685       9.35575182       6.67578842      -0.25071407       2.59112058       0.52993092
O        4.13648545       9.48547936       4.69397735       1.20242580      -1.22595291       0.50666463
O        3.10380541       0.59581173       9.00292058      -2.11158265      -3.70689040       0.70207565
O        7.44658308       1.26126735       6.87909064       0.33335450      -0.99965214      -1.78883454
O        2.36684352       8.55347059      10.64960114      -0.90667464       1.10841582      -1.70163956
O       10.93955578       7.96997363       2.54527153       0.17075513       2.01824833      -0.05702635
O        5.80301192       1.03350698       4.60538270       0.56329394      -3.57364037       3.12430756
O        2.08440303       3.40905348       0.98030159      -1.82883284      -0.29437796       0.82245917
O        5.08032292       4.96538965       6.52173192       1.42940505      -1.30327841       0.82168106
O        1.06041119      10.43313844       4.25099986       0.59075967       0.71431412      -1.14710707
O        0.08261632      10.06593090       9.84411132       0.25313325      -6.44518091       2.48362567
O        7.08488892       9.19612985       6.16597421       1.63597118       3.31929867       0.19048168
O        8.97405603       2.01390665       9.41928431       2.35754481       2.49423159       0.08177186
O        3.25684725       0.68759354       4.66300550      -0.98149348       1.89657800       2.75253916
O        6.49663899       7.30188578       5.01210711       3.50829121       5.59615388       0.41244427
O        8.64149533       1.85387215       3.47477024      -0.61055005       2.47702153      -0.62230808
O        8.57699638      10.64500191       3.96814940      -0.93663777      -0.99021403       1.82483351
O        1.38626192       6.96358933       4.28696304      -0.75358924       1.18677404       1.13812452
O        5.62108609       7.99066647       0.86152305      -1.70077585       0.19616135       1.28568855
O        2.85546949       0.99147818       1.88418200      -0.92627561       2.16934234      -0.88992806
O        4.69657248      10.09539003       2.24543397       1.70368007       0.79767494      -0.43515107
O        5.88579719       2.47475359       2.22084743       2.25285899      -1.38033126       1.75157096
O        2.29647388       1.96620230       7.03415869      -1.41559136      -0.30117827      -1.96437166
O        8.55255568       7.25355442       1.70156629       3.70792525      -1.63389573      -0.15148204
O        8.18323307      11.06639762       8.94608084       1.87425542      -2.90015744       0.29545460
O        8.57169293       5.98850933       7.98944788      -1.81349272      -0.24610130      -1.80343375
O        6.19005415       5.36314995       2.88194840       1.40305715       1.57143173       0.78385106
O       10.90422606       4.51495121       9.10205181      -1.09838985      -3.23324691       3.08944276
O        7.14021005       9.06695790       2.78242585       0.26387788      -2.24608635      -2.05896044
O       10.06627090       7.99805233       5.82599722       0.88218857       0.53152020       0.68266994
O       11.05839552       1.72152949       3.05986624       0.83219513      -0.69524142      -0.20850686
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.37637781 stress="0.06206550701654078 0.005771409986860794 0.010031198452998921 0.005771409986860794 0.07932870828344571 -0.006203302844999298 0.010031198452998921 -0.006203302844999298 0.06493074295894757" free_energy=-2688.37637781 pbc="T T T" config_type=melt 
Hf       0.00301332       8.34451860       3.39664275      -1.93239625      -1.87130946       1.48106917
Hf       8.47620126       0.15118224       3.89846486      -5.17971920      -1.20145636      -3.98162158
Hf       8.36161698       2.44067234       0.13006898       0.20277999       1.20756271      -2.67357423
Hf       6.70424999       9.93077829       0.40150038       0.88569958       0.74219095      -0.37868743
Hf       4.06583179       0.25546453       2.50121562       1.09177885       1.96608147       2.58961361
Hf       7.11774269       3.35810555       7.54415228       3.24582669       1.07262898      -0.23454296
Hf       1.95290486       8.55341906      10.87925221      -4.50524668      -1.75650825      -0.32397506
Hf       4.56632500       6.19804924      10.15421488       0.36431015      -2.06153309       0.92000530
Hf       7.08795900       5.14971023       1.12172887      -3.10209517       1.07289022       0.46956777
Hf       8.52395548       0.76482022       8.65499003       0.58047451      -2.54093439       0.89550649
Hf       6.99620030       8.33190693       3.99662286       0.67790021       1.67193179       0.22661945
Hf      10.28699251       0.28940427       1.32521493       4.00751284      -2.15136077      -0.85000034
Hf       1.40907505       5.95992413       1.84089328      -0.27845128      -1.94229017       1.22868293
Hf      10.54959942       9.91931302       6.45864750      -2.75093293       4.19734881       4.63700253
Hf       1.23114144       2.76025428       1.09414856      -1.21441151      -1.02350594      -1.82978369
Hf       9.92476753       6.07083986       0.47512772      -1.23857486      -0.00540524      -2.01044252
Hf      10.24557838       3.36608987       4.13449523       1.28119176       1.77404198      -4.42922227
Hf       9.74502152       6.35301755       6.90717468      -0.19152204      -0.93590694       1.38577500
Hf       2.40094154      10.59245917       5.20233404       2.05643553      -0.24953648      -0.46782117
Hf       4.37284316       5.70911571       5.88065535      11.02618232       3.56582190      -0.99903612
Hf       3.02191962       3.31857190       4.60821997      -3.65761769       0.83136071       0.32597732
Hf       4.37729766       6.80369390       3.00465518      -1.18134371       0.75631149      -3.16174843
Hf       1.66566009       6.81993968       6.29766498      -1.06584564       2.06164695      -1.12874552
Hf       0.41104596       0.23942035       9.71508333      -1.25714232       0.81793600      -2.00223965
Hf       3.98565365       9.68878136       9.17002826       0.23158363       1.37726792      -3.54854195
Hf       0.53114861       5.03457736       9.33912628       2.48645251       1.30773681      -0.16338322
Hf       6.26527672       3.19422423       4.12082847       1.54896506      -4.99182490      -0.23160173
Hf       5.63050793       0.16914878       6.08448607       2.12701175      -0.95055962       4.98576722
Hf       3.93786366       3.19070707       8.71082044      -2.53484746       1.14380661       0.95548414
Hf       7.62792022       7.04967638       9.61794776       2.16991594      -0.95647389      -2.75349544
Hf       5.00789329       2.08465628       0.14472041      -0.75405823       4.65225562       0.84208170
Hf       0.91029360       2.60854000       7.14012841      -5.45749612      -1.16531005       0.54899360
O        0.55929641       6.98365295       7.95441651      -0.75112438      -1.56974176      -2.53248920
O        0.24036170       9.97655129       2.64463601      -2.33455574       1.32000962      -0.21040800
O        8.54050449       3.23476431       4.87378800      -3.06035353      -0.07221756       0.19904343
O        5.38883656       7.51155187       8.77560118      -0.79942106      -2.51566133       2.25926816
O        2.58315594       8.23084446       8.82811381       1.31132688       1.53097335       4.14928364
O        3.89806866       4.21521530      10.78828679       2.25180783      -0.92171281      -2.03049247
O        2.52858378      10.30149043       3.03406044       2.60003306       1.04323562       0.89914336
O        8.79690871       4.53799516       0.62129997      -0.74470070      -2.93287254      -0.43271418
O        5.06381234       3.81795949       5.47949952      -1.10985666       2.52252421       1.29691957
O       10.45720704       4.85743037       2.73402507      -0.75830666      -0.68713176       0.99581277
O        0.69203472       6.93228649      10.90001025       3.07296067       0.48066975      -2.97893014
O        1.06273430       0.68745980       0.91274078      -3.11863257       1.45468896      -0.23200902
O        7.10128554       0.95593086      10.34014204       3.02526138      -1.55838469       2.12736815
O       10.20551281       2.56587096       0.89406792       0.01900747      -2.59027076       0.66766540
O        9.28398786       0.23561096       5.51071695       2.99598350      -2.10813375       4.26571511
O        0.32329047       3.97997255       5.49173187       1.28042358      -2.40965328       1.33216004
O        6.90266774       4.50498344       2.98613583       0.26101212       2.05344390       0.33326143
O       10.12841541      10.01900540       8.76168673       1.02273337       1.33131074      -3.34308484
O        0.81500030       2.42520197       9.77423318       2.04730064      -0.89884822      -0.35303244
O        3.50249518       8.08435653       5.94740310      -2.72966407      -3.52241769      -0.07460769
O        1.49992640       3.75346665       3.09223617       2.01927222      -1.65115736      -1.93336335
O        5.51685045       0.46237610       0.77329283      -1.68218923      -5.29040803       3.71767417
O        7.71135893       8.84056752       9.64135647      -1.47389662       3.98968890       3.19099702
O        9.52398768       5.98177859       9.58327271       0.82547043       1.21952480      -0.14482949
O        8.12382864       2.88968225       9.15498641      -0.71177429      -1.82925728       1.00588183
O        3.91249438       0.06757581       7.55963088       1.17031166      -2.30443186      -1.04915531
O        3.02310167       7.06373867       1.04222329      -1.20046594       1.52731471      -0.70106251
O        6.35670532       1.92905008       6.05064418       1.09801322       1.55334210      -0.07501219
O       10.24392372       1.62371070       8.10772670      -2.05017622       0.48222194      -0.18104205
O        6.66979798       5.35898823      10.12970554      -3.57461517       1.35269390       2.03465802
O        2.56616297       4.85243571       8.88000831      -0.31759957       1.25053139       0.26766489
O        6.54834400       3.25335853       0.92804432       0.30125743      -2.10586838      -1.67266949
O        2.81228152       5.08966845       6.14704977      -8.47709224       0.39517815       0.68094022
O        0.67869263       0.40720725       7.26677210       1.49073288      -3.48370563      -1.37358067
O        6.61755870       9.97105424       4.80572269       1.65783895      -0.82094909       1.14192792
O        5.18372372       1.69713988       9.45281664      -3.50271634       2.14117818      -2.33224278
O        6.94614929      10.99825390       7.70347835       0.82891951       0.87791497      -0.56225435
O        2.58247617      10.69920008      10.16490308      -0.76695800      -2.83132680      -0.41017800
O       10.94330019       7.04265351       1.69476757       0.67205003       4.30357037       6.52899987
O        9.08584169       8.78839867       3.98948958       0.50754855      -0.10868053       0.09837938
O        0.47494467       4.48523795       0.20042252       1.29134389       1.13236157       1.49483659
O        5.47394416       4.14195273       8.15542650      -0.95039297       1.51672609      -0.83058912
O        1.76386342       1.22433883       5.18378204       0.65706872       2.28718733      -0.83455059
O       10.92293568       9.61223789       0.16932339       2.90433669       1.32659360      -1.41849905
O        8.55750991       7.82613715       6.95507985       1.92652350      -1.25087393       0.26480976
O        9.55817689       0.69731306      10.43728172       0.33078911       0.19163343       2.61932557
O        4.47266027      10.93300686       4.66101772      -5.21862804       0.05647920      -2.86582882
O        6.03809428       6.83691366       5.16802054      -0.65731942       0.89710150      -3.14203172
O        6.44808148       0.83344179       3.12411316       0.94131981       3.55992887       2.35318531
O       10.96277600       6.93011244       5.21311110       0.05532490      -0.82791845       2.87940167
O        1.83774589       6.83477227       3.56281186       0.54570580       1.09860771      -1.11956432
O        5.03778239       5.92817155       1.45282562       1.96834134       0.02649517      -0.95110978
O        3.06851701       1.86946104       0.99918337       2.89387001      -0.24684399       1.16694929
O        4.95775009       9.15988899      10.87765574      -0.16889093       0.30267779      -0.29718860
O        4.19077171       2.34479291       3.60438538       1.57937430      -2.14524801      -1.90333753
O        2.74951877       3.07600894       7.06456306       1.54344771      -2.24116966       0.09081656
O        8.19499713       7.12556374       0.56113046      -1.16158716      -1.41972012       0.25617151
O        7.60438322      10.07097366       2.29668869       1.21350351      -0.97471280      -3.04984128
O        8.54206330       4.69450984       7.59962514      -2.55613079       1.92015990      -3.17855330
O        3.80818988       5.02577730       3.80067928       0.86289149       2.11276379       0.72737536
O       10.85419271       4.29952927       7.83088833       1.72119701      -0.95411972      -0.40691651
O        5.54248564       8.40978840       2.44701555       0.45279942      -0.89002717       2.38210559
O        0.78181986       9.24459273       5.24687812       1.21808946       0.34169401      -0.02774278
O        9.77726139       1.38417862       2.99922067      -0.37046403      -0.85186601       0.89748705
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.24108669 stress="0.05380370481062009 0.007879762933811998 0.007429366497718901 0.007879762933811998 0.06653755980209596 -0.001002077897752832 0.007429366497718901 -0.001002077897752832 0.05294928003483198" free_energy=-2686.2413914 pbc="T T T" config_type=melt 
Hf      11.08982811       8.37261974       3.39299986      -2.08059070       2.72935219       3.19657781
Hf       8.33438488       0.13208586       3.93001495      -0.31031382      -1.11146820       0.02825729
Hf       8.37535127       2.47600429       0.12836178      -0.42369940      -0.56926421      -2.78504359
Hf       6.76978104       9.86284249       0.40121825       0.40662326       0.71997661      -1.66972886
Hf       4.12620289       0.30532938       2.46623256       0.08785093       2.55665649       2.38295932
Hf       7.18022720       3.29983207       7.55219759       0.40167398       1.94804736       0.02860092
Hf       1.96440490       8.59961580      10.92012285      -4.44098257       0.15501490      -1.39122246
Hf       4.53085211       6.20895992      10.15521566       1.02550301      -1.77200139       0.98464170
Hf       7.05510257       5.17957622       1.12365767       0.69074045      -0.22935940      -3.60053895
Hf       8.51063939       0.79849283       8.59379631       2.70307018      -1.97034494       5.94410750
Hf       6.95647339       8.25537224       3.97529878       3.51030706       3.36136448       1.62901220
Hf      10.29507091       0.28162054       1.34346637      -0.39590035      -1.60501358       1.19122579
Hf       1.42241314       5.97906316       1.82393407      -0.55022426       0.48120719       1.82564432
Hf      10.49629472       9.91915796       6.45575802      -4.09938983       4.04081759       5.57679451
Hf       1.26652936       2.74179402       1.07318902      -3.03287409      -1.91024531      -2.56435578
Hf       9.94233897       6.06526862       0.42427875      -2.27345107       0.01849020      -0.42539665
Hf      10.25947117       3.33876147       4.08177356       1.17232525      -2.90486873       1.17961421
Hf       9.75642925       6.35598034       6.91011458       1.66090393      -3.19957189       1.23249452
Hf       2.39909627      10.51712397       5.21259494       1.51749509      -3.12755704       0.69927920
Hf       4.45771683       5.70385714       5.87258328       4.71762483      -0.00562454       2.01222400
Hf       2.93308827       3.37283450       4.64296699      -2.69342310      -1.61900839       0.18524007
Hf       4.43189693       6.80578265       3.02013833      -1.85402544      -1.84574735      -4.41882292
Hf       1.66259934       6.81567911       6.30897308      -2.17431305      -0.36766874       0.04956364
Hf       0.39313041       0.20931776       9.71016742      -3.64904618       0.45529202      -3.32959352
Hf       4.00958518       9.71147565       9.19802921       1.32104410       2.97166790      -3.78133991
Hf       0.56613223       5.06222043       9.34533931       2.30635476       1.42665013      -3.06649919
Hf       6.27918151       3.19175072       4.09455672       1.76650724      -2.88474945       0.29573301
Hf       5.57379904       0.19136745       6.14055051       4.01504499      -0.53142267       5.40234524
Hf       3.90718938       3.24058237       8.76966750       0.28410534       2.49359227      -0.09394918
Hf       7.65048933       7.04208948       9.56014057       1.41699528       0.99740706      -0.87614740
Hf       4.99465395       2.07847469       0.08567619       1.76593983       0.91763517       0.24567913
Hf       0.87259789       2.63386118       7.10342693      -2.73950386      -1.39427398       2.15350559
O        0.45377465       6.91406104       8.02063443       0.37458469      -0.68256409      -3.15959020
O        0.27492012      10.15851611       2.67818811      -2.47893892      -2.22376148       0.37252991
O        8.54061279       3.18102398       4.86059520      -3.32514323       0.26640671       0.05106803
O        5.30887624       7.36029210       8.80806319       0.01685375      -1.29406014       0.97961251
O        2.60104051       8.56269017       8.74519281      -1.01279880      -1.49209704       3.57617657
O        3.80656487       4.27860162      10.62531217       2.26417046      -1.74586509       0.36216557
O        2.64565423      10.36548799       3.03365702       2.14252632       0.04740976       0.17567737
O        8.88095966       4.29407843       0.75834195      -1.55697147       5.54294219      -1.24939015
O        5.01664936       3.77935443       5.53787419       0.95879060       2.88241186      -0.08511795
O       10.29490708       4.77342962       3.08191485       0.00179936       3.58829060      -2.59876409
O        0.60668187       6.94431013      10.73696465       3.16702122      -0.01077801       1.20692002
O        0.90479799       0.69092742       0.92707231       1.37697938       2.38699159      -1.69331688
O        7.24345191       1.04345654      10.30245633      -0.83859149      -2.10997968       2.50560150
O       10.13659212       2.65118849       0.89137682       3.65143506      -4.82217511       2.19868941
O        9.45083763       0.23489875       5.59402649      -0.27323797      -1.43952568       0.43258900
O        0.52918338       3.90734688       5.64826554       0.13816355      -2.85182132      -2.13256473
O        7.13449997       4.59949500       2.80846924      -1.41223214      -1.02562377       6.62154251
O       10.05607143      10.00253781       8.62147992       0.84446645       0.96836177      -1.29246556
O        0.80434043       2.59573684       9.85704410       2.65693889      -2.43912470      -0.63700061
O        3.29666402       7.87714251       6.06028862      -0.34720629      -2.38423707      -0.71727129
O        1.41555766       3.56201102       3.08878489       1.56949169      -0.64135649      -2.29388105
O        5.61091039       0.45242643       0.81621945      -2.28981279      -2.68648735       2.26402579
O        7.61605908       8.95629853       9.78135568      -1.59206188       0.31481420       2.36719170
O        9.59972075       6.18234228       9.59302677      -1.25173134      -0.02171995      -0.49192434
O        8.06077843       2.89154918       9.19264391      -0.06129315      -0.62791076       0.50899337
O        3.75504901      11.09347166       7.45840645       2.42284177      -2.08015673      -0.22309920
O        3.09095805       7.13992770       1.02276681      -2.15412375      -0.03747589       0.22198894
O        6.45019200       1.91343231       6.10103941       0.07907844       0.76520213      -0.82814425
O       10.14524133       1.57478643       8.22674627       3.33090676       3.01714144      -1.80025329
O        6.73201869       5.30642917      10.09036938      -2.06487466       2.62608075       1.60572600
O        2.50134269       4.98495442       8.83334972       0.35471637       1.75655146      -0.10710211
O        6.54428381       3.13351235       1.01067275      -1.12327024      -0.82792980      -1.63623588
O        2.81638059       4.94315954       5.87876932      -3.95067706       3.86240502       1.34403140
O        0.54920634       0.25442576       7.31286699       2.57691780      -1.12124006      -0.32663870
O        6.79919663       9.95866806       4.81840422      -1.18725764      -1.70131003       1.46641145
O        5.11951557       1.67297153       9.30247345      -2.75909363       1.83109274       0.77317136
O        7.20664569      11.02162951       7.80036900      -5.59133813      -2.29370235      -4.76770850
O        2.76313743      10.69227451      10.32418983      -2.10062300      -1.93339228       0.33940869
O       10.81507093       7.13922849       1.90371201       1.81419698      -0.89059612       0.40079385
O        9.10235171       8.88805928       4.09695092       0.14430681      -0.93491666      -1.13143787
O        0.42783867       4.39081702       0.03315178       1.07107087       2.54518739       5.73536582
O        5.54859804       4.24286237       8.16020190      -2.26183688       0.06427684      -0.68065318
O        1.83851185       1.02928729       5.33741590      -1.25771989       6.85902615      -0.72152232
O       10.92135488       9.49437016       0.05249852       4.15606789       1.57241694      -0.81336371
O        8.57984254       7.69043605       6.75300266      -0.87217665       1.21066403       0.95674458
O        9.50380444       0.63642157      10.47128588       2.29129754      -0.35817206       2.83049871
O        4.29919050      11.00768207       4.93186021      -2.11821594      -0.65323093      -5.05466189
O        6.09977472       6.72051699       5.13949532      -1.37505949       1.28253443      -3.31924761
O        6.55344463       0.79212774       3.33841470      -0.86221297       4.17153944       1.43962879
O       10.96065260       7.07484817       5.31266075       0.49007829      -1.39670152       1.50154276
O        1.83307368       6.76387846       3.61382855       0.46119755       0.76836415      -2.41153072
O        5.28114597       6.00214221       1.31885139      -1.87547874       1.32743295       0.74135768
O        3.07373648       1.68144881       1.20082104       3.20143936       0.42565996       0.45778325
O        4.89937798       9.08301319      10.87031109       0.92462124      -0.02447229       0.82682038
O        4.30565344       2.38800155       3.76467379       1.28404813      -2.45867516      -2.41211686
O        2.89813498       3.11730389       7.21093847      -2.47660702      -2.97926702      -1.98246784
O        8.27705486       7.28469965       0.55052757      -1.01029325      -2.96950677      -0.08364605
O        7.61956502      10.11720217       2.23690616       1.09864117      -1.37722249      -2.40776138
O        8.46734622       4.65646514       7.52283854      -0.39231417       3.04280812      -2.47605317
O        3.74562062       4.88620129       3.71892412       2.49497446       4.46437204      -1.71468617
O       10.92767254       4.30069888       7.79238146       0.66576117      -0.99414732       0.38632082
O        5.50755346       8.34624635       2.51347906       0.54610026      -0.30695819       2.29996741
O        0.69394219       9.35192877       5.26943701       3.26209182      -1.35443328      -2.31319792
O        9.73127968       1.35642358       3.17153505      -0.01275530      -0.62277169      -1.62839123
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.37672139 stress="0.03290433934410835 -0.02204459210144031 -0.010098294139332383 -0.02204459210144031 0.0367629612212102 0.013161823656789189 -0.010098294139332383 0.013161823656789189 0.05587304551685542" free_energy=-2686.37672139 pbc="T T T" config_type=melt 
Hf      10.67546437       8.18205991       3.28216277      -0.00482975      -2.80751299       1.97915238
Hf       7.71440569      10.78639565       4.85407960       2.47897843      -6.28322296       1.25642518
Hf       8.20847684       2.28415200      10.81324321      -0.98734177      -2.19035181      -1.02430265
Hf       6.87255739      10.03532471       1.48145725      -1.16237562      -2.03791313      -5.21514709
Hf       4.81252175      10.01188745       3.64160502      -6.60376231       4.75749386       2.08631097
Hf       7.25744345       3.55380810       7.25151432      -2.15033595       4.30296196       1.12166546
Hf       2.07858021       9.27356191       0.81827465       2.85147500       1.19784607      -4.11132270
Hf       5.23626245       7.12514521      10.27402419      -1.32983810       3.88317894      -1.18915184
Hf       6.02618638       4.62183363       1.17185264      -0.58286659      -2.29020274       1.62861389
Hf       9.77318020       1.80460077       7.50242315       1.71105421       2.07774505       0.13670265
Hf       7.41704831       7.45476878       3.61534215       1.49018141       0.25600435       0.04026490
Hf      10.28068129       0.21649214       2.13802862       1.24252094       3.17131869       0.34684365
Hf       0.86698077       5.90005108       1.47771706      -1.02425819       0.54126724       1.42786942
Hf      10.71556615       9.39821770       6.81444874      -2.80339241      -2.25971832       0.87101891
Hf       1.42462273       2.85329800       0.29998150       3.05527642      -0.04874033       1.63872601
Hf       8.29062343       6.49476595       0.37654463       4.06795734       5.83140405       0.23375050
Hf       9.54206096       3.60875713       3.07900161      -3.50586224      -1.17720028       2.08645327
Hf       9.11078511       6.05434228       7.74318549       3.96931832       0.50053408      -0.05883949
Hf       2.24568545      10.42566994       5.77115170       1.13304016      -0.84749692      -2.73250490
Hf       5.82079685       6.13003725       6.23261167      -0.59806128      -4.96860723       5.44794499
Hf       3.04388659       2.71536621       3.21133838       2.25621816      -1.74145825      -7.07998594
Hf       3.95859493       6.50964686       2.93502551      -2.12297592      -1.88633059       2.10820227
Hf       2.17426582       5.04859777       5.93180177       1.16567271       0.89147772       1.99112331
Hf       0.55955443       0.03038215       9.38126616      -4.58454038      -5.26812522       1.03569214
Hf       4.45878325      10.28606960       9.25453428      -4.39225932      -2.12653522       3.39283030
Hf       0.96782143       5.96023547       9.04675723       0.73724771       1.56293458      -0.08673160
Hf       6.06671369       2.83489317       4.11217548       3.17931284       0.89976768      -2.16391068
Hf       5.18833529       0.79399334       6.87607399      -2.15771615      -0.82117918       0.71486404
Hf       3.85968962       4.60145212       8.96120333       0.86488118      -1.18348627      -2.90147951
Hf       6.97361986       8.46414796       8.11006892       0.92422132       2.95571279       4.70045161
Hf       4.95148864       1.50112655      10.97688783       1.00638730       3.70020639      -0.87578071
Hf       2.05455048       1.87683179       7.20180120      -0.02369753       4.89662516       2.30499069
O        0.75394775       5.97998730       6.94178819      -3.53113400       0.62246509       2.07558137
O        0.48403484       9.89778968       2.74805870      -1.95694744       0.22112968      -1.21052694
O        8.95305706       3.89927292       4.89206143       1.43541217      -0.64204770      -2.59405755
O        4.81101869       7.64683833       8.29898063       3.44318124       0.09633422       0.34631710
O        3.60071338       8.81535475      10.32014129      -0.80380057      -1.26706016       0.96328746
O        4.56477064       5.00608523      10.69358096       2.41159396       3.06674062       2.01132907
O        2.93772016       9.57823584       3.87921708       1.19591593       0.50639025       3.39496441
O        8.12527704       4.72543481       0.62731029      -1.50865102      -2.21957278      -1.50380778
O        6.47896813       4.28058106       5.40483531      -0.87332319       2.63091773      -0.53892461
O        7.28325569       3.29244088       2.52986169       0.09562254       0.22044602       1.14880813
O        1.22430184       7.26280676      10.92186649      -0.40374419      -1.77083052      -0.33441342
O        1.77213520       1.32360624       9.09322932       0.05090575       2.73521852       2.38179057
O        7.15446117       0.62576481      11.04137356      -0.40523846      -0.37467242       2.47688284
O        9.67305330       2.11429979       0.91765668      -0.56726538      -1.85839279      -0.10946358
O        9.47361978      10.66816870       5.78951533      -2.70611265       1.14716262      -0.04292583
O        2.67092176       3.47122276       4.76444841      -1.71177356       0.75406585       3.38626981
O        4.98994509       4.43144541       2.92373462      -0.74754597       0.64210223       0.51859294
O        0.72899955       9.06841775       8.37718065       0.47016808       2.15844338       0.29144122
O        1.64107244       4.40279923      10.12789126      -0.61016229       0.66103470      -0.42109447
O        4.10904264       5.27385008       6.24631008       0.06298868      -0.22794236       1.60888607
O        1.86460289       1.80841860       1.94801550      -1.85663719       0.44395835       1.00502117
O        4.43496257       9.64880242       1.85702221       2.20618039      -0.31634303      -1.19123700
O        7.17518789       7.07021273       9.55276004       0.46323056      -3.91388510       2.77831214
O        9.87044017       5.52169728       9.45207200       0.73840131       1.44125239       0.86598657
O        8.00575520       2.03789073       8.27856791       1.16015428      -1.55401327       1.45234049
O        3.16895914       0.11967146       7.61955080       1.79729681      -3.33520349       0.57279417
O        2.21049979       7.94167600       1.99881115       1.01215171      -5.46942374       3.57484279
O        6.24076593       2.23947364       6.35059047      -1.67475070      -3.83730143      -3.07557527
O        9.11079355       4.02565380       7.35990368       3.21422075      -0.81273082       0.93963969
O        5.43151682       6.79994283       1.36984664      -0.96475904      -1.98852699       0.69561028
O        2.76394682       6.16009052       8.18331849      -0.32970709      -2.06133008       2.62782161
O        6.20259772       3.04650916       0.07361123       2.43093757       1.01918963       0.44730965
O        2.53743271       6.26941800       4.61340212       2.01195256       1.52625204      -4.69660013
O       11.07800918       0.17648199       7.28105731       0.75680069       1.36773602       2.87520073
O        5.88146164      10.33160901       5.53107880       0.01070990       1.71393763       2.21443334
O        5.28171378       1.74749535       9.02692976      -1.39113491      -3.64486389       0.41282435
O        5.98102140      10.43792950       8.22109006       2.70034763      -0.67840316      -2.93159293
O        3.79099719       0.07222814      10.94505772      -1.21859403      -2.71981777      -0.87797119
O       10.16980277       7.27421783       1.47591533      -0.37015414       0.12652200      -0.98833784
O        8.93425047       8.17605936       4.84618958       0.50337529      -0.25404493      -4.61453040
O       10.94017757       4.01946465       1.62594496       3.34264414       2.80601320      -1.35128917
O        5.76811206       4.16977208       8.42169830      -0.47243503       1.33517043       0.02348650
O        1.49037093       1.01814869       5.67568491      -3.72980970      -1.95266584      -3.64124132
O        0.84481864      10.84707310       0.30775023      -1.09484592      -0.19778823      -0.54167453
O        9.07659412       8.41595733       8.59039456      -0.54141577      -0.45955216      -2.98667306
O        9.68069007       0.66386948       9.66778295       2.62897789       2.16047883      -1.74311862
O        3.58055847       0.83476968       5.37680104       5.55317597       0.04656752      -0.54740970
O        7.45006058       7.55545083       6.63519602      -1.06619521       1.50630014      -4.13830617
O        7.36066275       1.23215943       4.20344102      -1.39282774       4.58753933      -1.84972281
O        8.19819973       5.99124386       2.73545714      -1.00486613       0.61253871      -0.08331102
O        0.07736597       6.23349170       3.45379993       1.39742826       1.37385339      -1.81135701
O        5.22568033       6.86671135       4.72690587      -0.15373867       4.09140910      -8.99243256
O        3.42649086       2.67314724       0.23705114      -1.25198456      -0.08336457      -1.46252946
O        6.30997219       8.87496200      10.52389514      -1.99390795       2.65030606       0.97767280
O        4.86535349       1.50027539       2.68801348      -0.62542952       0.69536572       2.01053085
O        3.44909707       3.10998767       7.85682020      -1.45534999      -1.04722509      -1.81316047
O        7.48341841       8.19024783       1.54818056       0.64658699      -1.69255392       0.74137178
O        8.59616607      10.19840930       2.29330172       3.69721936       2.85482529       0.83886067
O        7.42318103       5.63722102       7.41395601      -3.32242210      -3.12464736       0.54482283
O        2.82168070       4.51423845       1.65474953      -2.96750310       2.12312843       2.35679132
O        0.50951764       3.23938332       7.29597620      -0.14381920      -3.13519787       0.30445327
O        6.65226630       9.51802890       3.50312374       2.22331799      -1.65803793      -1.04484420
O        0.78072789       8.97594195       5.27411400      -0.91500208       0.82931620       1.17963905
O       10.15860896       1.73576605       3.49517330       0.00246019      -1.96506912      -2.01652744
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.4631041 stress="0.012003642894500038 0.015603693853376194 -0.009582180579026461 0.015603693853376194 0.022376521991750685 0.0017209874705469178 -0.009582180579026461 0.0017209874705469178 0.07426162274206118" free_energy=-2698.4631041 pbc="T T T" config_type=melt 
Hf       1.85276763       7.83920966       4.34093707       2.33549321      -1.46753963      -0.99023379
Hf       8.80582261      10.65226936       4.24796777      -2.12905915      -0.70334257       0.68593866
Hf       9.01210028       2.20714202       1.74801084      -6.33805079       3.53434666       8.46532022
Hf       7.33774421      10.50394805       0.78685417      -0.69547839      -0.97849565       1.42780240
Hf       4.51799631       9.44643300       3.43767667       2.79825602       1.47347214       0.21747891
Hf       7.72629860       4.56350995       5.46781788      -6.50964926       2.02098689      -1.05953582
Hf      10.35704226       9.48668940       1.05105499      -0.10521005      -3.69506357      -1.62473539
Hf       8.35195810       4.95056039       0.13421015       3.43707076       3.05777111      -1.12603890
Hf       6.58329863       7.79427771       1.78160981      -0.83614655      -1.21724291      -0.89627803
Hf       7.05035071       3.09838367       8.54262190      -0.40379787       0.06359035       0.17050342
Hf       7.48654880       7.61761278       5.31518268      -0.94981087       3.00071474       0.08304008
Hf       9.21083481       0.96678034       9.59858447      -1.05376355      -2.90976574       2.79563604
Hf      11.04574410       6.05702571       2.14610725       0.43562026       0.42261744       0.23727657
Hf       7.12266615      10.81581924       7.04491031       1.76590937      -0.53905054      -1.10740047
Hf       1.07477827       0.09988765       4.16596180      -1.00252208      -0.43045638      -1.70852697
Hf       0.60083549       2.89782242       0.39557559       4.19368306       6.56785857      -1.59717846
Hf      10.45962223       2.42267382       5.44956566      -2.21180965      -2.93545621      -1.23321488
Hf      10.40807906       7.10815601       5.82055027       0.47084612       1.84102866      -0.34583155
Hf       3.57560135       2.20594243       4.16176198       0.78434453      -2.94611909       2.52837922
Hf       4.60969114       6.38941425       5.26817521       1.50254965      -2.43470289       1.07390085
Hf       3.22090574       4.63937653       1.99286625      -3.92177111      -0.62263895      -6.75776555
Hf       3.12116648       8.56460820       0.68527976      -3.18617249      -5.01229065      -0.61952156
Hf       2.71123881       6.73062060       8.61231688       0.13209553      -0.81853474      -1.01056690
Hf       0.10645478       9.92965367       8.25860927       1.00416290      -1.49332010      -4.49940564
Hf       5.53531638       8.54851537       9.32060737      -1.71063412      -3.27991875      -5.15526643
Hf       4.88847041       5.45264252      10.07421724       1.72596152       1.50571845       1.63104098
Hf       6.10444827       4.19524465       2.64145464       2.62731407       2.05837631       0.49158812
Hf       3.51234688       0.21877426       6.92762083      -3.60893116       1.30378606       1.14897330
Hf       2.30532969       3.10189394       8.20063113       1.00497718      -3.52896442       3.33568751
Hf       8.98229860       7.82823878       8.55437396      -3.59214036      -2.39985729       4.27914857
Hf       2.17001979      11.01295686      10.69077913      -4.66939447       6.25536366      -4.70639683
Hf      10.41894208       4.41474989       7.96961864       0.86020965       0.42694746       5.56117107
O        1.24602534       4.76581584       1.58958147       0.81134212      -1.30490274       0.20574751
O        1.27721545       9.19342109      11.00678815      -1.40631479       1.96364078       1.28033509
O        7.56613459       3.62557206       3.78103186       2.10672728      -1.66577769      -1.58275968
O        1.92043796      10.58219417       8.39639877       2.58506529       0.02770682      -0.52727394
O        3.60754832       6.69723757       0.12622927      -0.76882609      -1.68997357      -2.82035811
O        7.79907844       0.98064281      11.09345422       1.09628287       1.89589122      -1.03445238
O        1.67161099       7.19426506       1.80778093      -0.08836896       1.12717355       2.14351105
O       10.42192886       0.24199548       5.07177567       1.52464693       2.38040928       0.45878165
O        3.86226643       5.47883319       3.63045287      -1.45416118       0.33693441       1.51277784
O        2.56456073       9.27145495       3.10863390      -2.83249885       2.69973947      -0.39354246
O       10.16647177       4.47330605      10.53912127      -1.01981438      -1.65454666      -1.35158242
O        9.03185977       9.89725163      10.38363158       0.14048022      -0.06692514       1.12064738
O       10.88284867       0.05481264       9.51248765       0.50474133       2.64755174       2.84163201
O        3.25140174       8.37175036       9.58165336       0.69813930       2.38857341       0.22652596
O        8.09175905       1.05767333       5.98628019      -0.31210321      -1.09780727      -0.90353205
O        6.60851662       6.37448347       6.47728847      -1.38960768      -0.80399924      -2.76231046
O       10.28318490       2.51684016       3.60018090       0.30213113      -0.41990049      -0.50625856
O        0.80225846       2.94494863       6.65651976      -0.78431078       1.85222902       1.28058101
O       10.01146170       1.88082868       0.41336652       1.27387635      -2.43163747      -6.68051190
O        3.05016271       6.22603642       6.67438367       0.67337235       0.27112748      -0.90178549
O        1.82847633       1.86959866       3.35815253       1.58310330      -1.11045444       2.47835694
O        6.22862744       9.59970232      10.58519216       1.01482879       3.39673895       3.58754167
O        7.16119003       8.50967082       7.61354437       0.77826951       2.02427702       1.49500453
O        8.88811015       6.45726018       9.96877945      -0.43965642       2.78404458      -2.00940963
O        6.82380994       5.12457476       9.26125070      -0.85672590      -4.78637426       1.52559685
O        4.89928690      10.17961359       7.42864009       1.73776011       0.27426213       0.29172595
O        4.58065731       7.99028282       1.81747013       1.82768297       1.06781154       1.50491235
O        3.16473633       1.68813623       9.47473218      -0.80564815      -0.53577039      -3.17541007
O        9.42129097       4.01901736       5.89512995       4.65078484      -1.62844689       3.24114972
O        7.08248284       5.85071872       1.68572326       0.51371208       0.36737754       0.84381140
O        3.34044258       4.49928524       9.04858506       0.64786974       2.84826916      -0.12664863
O        4.77528433       4.76817460       0.88029698       3.13432398      -0.53502670       0.60286706
O        5.86329050       4.82878208       4.56729790      -1.21372524       1.27065331      -0.08331128
O        1.53540218       0.11411599       6.00502724       2.12912647      -0.12231552      -1.26592021
O        1.32923214       8.17617621       6.13679510      -1.98964751       0.72848770      -1.51151731
O        3.55996470       2.37006056       6.50885768      -0.49629534      -1.93839089      -1.53703076
O        9.14101698       2.63391438       8.74676373      -1.27740700       3.44262228      -2.75776869
O        9.41776549      10.40940772       7.31525841      -0.83427260      -0.57210566       2.46258344
O       10.09420354       7.43879269       1.14628909       1.39541386       1.20505998       0.41148391
O        9.47396755       8.60030635       4.92940948       0.06873996       0.21070011       1.32681846
O        6.17282925       9.83912411       2.44144564       0.48081200      -0.10474910      -1.83707702
O        4.74826972       6.90400763       8.48369719      -1.39644251      -2.73023373       0.45584723
O       10.39229168      10.33434154       2.87199340       2.13165528      -0.29496564      -0.64113148
O       10.84184829       7.91028707       8.24891696       1.33327478       2.09424909      -0.51274659
O        0.40793056       6.38267606       4.37786325       0.50394401      -0.12322755      -1.78661555
O        8.49813191       9.11904390       1.61430819      -2.35141583      -0.42738619       0.91806048
O        4.18435086       0.00265778       4.59294331      -1.66521082       3.30205918       0.60003838
O        8.86281452       6.29015805       4.66570327      -1.80813479      -1.28040543       0.18077318
O        8.01752992       0.64588418       2.86784957       0.98308275       0.61827856      -1.98046281
O        5.94276521       7.55064733       3.89795181       2.90351424      -0.48007734      -0.40493305
O        2.86937461       3.21319465       0.56576446      -1.95494331      -0.15902618       2.00626844
O        6.28921159       7.15511173      10.54905438      -1.39961680       0.78071313       1.44364801
O        4.80711645       2.75495894       2.81132506      -2.06612798      -0.46401933       0.81100992
O        3.90850338       8.16650845       4.67706746      -2.60930609      -2.42116259       3.20981385
O        6.34770055       3.50720049       6.90950656       2.32236972       0.47344915      -0.75602285
O        0.74910260       2.71195802       9.53058925       0.32771284       1.30953700      -2.12855566
O        9.94380859       4.39555777       1.74675926      -2.21629773      -0.43765400       0.31943439
O        6.77281380       1.10237236       8.53875897       1.25288623      -0.70645663      -0.54126776
O        9.09013569       6.38282123       7.19071602       1.26210927      -1.33548942      -0.27754045
O        7.60043698       3.26231919       0.70250610      -1.06562508       0.00487790       1.56839037
O        0.89095330       1.11596569       0.77477966       3.63790036      -5.31239272       0.07207706
O        6.94047608       9.70613710       5.02192293       1.87792055       0.64644529       1.66685047
O        0.53197167       5.58249668       8.82639661       1.40030218      -1.06092469      -3.37920988
O        3.58478861      10.66553891       0.57905934       2.73244811      -2.85818364       2.38735485
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.68643691 stress="0.02246415262384036 0.016965274319399183 -0.002758864036970474 0.016965274319399183 0.03510198208479563 0.009586706734199276 -0.002758864036970474 0.009586706734199276 0.07328326096243584" free_energy=-2693.68717613 pbc="T T T" config_type=melt 
Hf       1.76339080       7.96569739       4.35049686       0.15578181      -2.41518483      -0.88562416
Hf       8.93178708      10.59054237       4.26024577      -0.90622175       3.64901339       0.35361917
Hf       9.01947737       2.19555257       1.76488008      -0.79227284       3.63841443       0.26245929
Hf       7.41967054      10.43547243       0.74746326       1.13985076       5.34574816       0.78556499
Hf       4.58687590       9.30299838       3.42709088       0.59981278       0.52309902      -0.57291743
Hf       7.64429596       4.60627084       5.47613587      -0.83519395      -2.83396381      -2.08023020
Hf      10.35566650       9.56963728       1.11828792       1.25673429      -4.50284649      -4.36035390
Hf       8.39159316       4.99264862       0.01540495       0.56780997       0.21586580       0.67326493
Hf       6.47064359       7.85760450       1.62367494       4.24670143      -3.45061648      -2.72464646
Hf       7.06198626       3.12835307       8.53022083       1.31278251       0.74048580      -0.37621203
Hf       7.33692293       7.54979595       5.36431611       2.33835419       4.23631473      -1.63900127
Hf       9.19045653       1.00355446       9.51376622       0.17980901       0.32046541       3.62057061
Hf      11.03713576       6.01262936       2.23653118      -0.42106232       2.14113197      -0.71019176
Hf       7.15702509      10.83538535       7.06671601       3.52961123       1.29547276      -3.30496857
Hf       0.97828049       0.03730628       4.14797760       0.46157448       4.16876841       0.12707058
Hf       0.68555022       3.07570060       0.46077552      -0.51509121      -0.54690014      -3.43630960
Hf      10.48438371       2.50826770       5.54421262       1.52250849      -5.44572231      -4.38924144
Hf      10.27822012       6.99528716       5.80777333       1.41248207       0.18975597      -0.52291952
Hf       3.55979420       2.23535435       4.36823803       0.15338924      -1.79804216       2.84073158
Hf       4.62705644       6.23313760       5.27990972      -2.59983693      -2.90003310       1.67638880
Hf       3.19374572       4.57850748       1.95231684       3.02704478      -1.43868577      -1.64483404
Hf       3.12990144       8.54223236       0.74405296      -3.66243958      -4.22934888      -0.94293609
Hf       2.72647660       6.69804396       8.62329642      -0.67596698      -2.93730907      -2.07853854
Hf       0.23401194       9.92584761       8.20840742       0.73879361      -0.47379645      -1.26097639
Hf       5.47238679       8.57904358       9.23107126      -1.29080554      -2.58649466      -0.45508031
Hf       5.04010195       5.51296731      10.13455469       1.78224196       0.91751116       0.85432149
Hf       6.06720652       4.23771120       2.64758258       3.63291163      -1.04857248      -1.06136815
Hf       3.52336407       0.27401442       6.89470541      -2.68764604       1.03239760       3.25976261
Hf       2.19816126       3.02032571       8.15437196       2.36131404       2.28781819       2.86332707
Hf       8.86393814       7.82845882       8.55695943       1.40379635       0.86370992      -1.24410084
Hf       2.22554397      10.93973250      10.66081894       3.86979033      -2.22825902      -5.93351229
Hf      10.43570880       4.41937645       8.02161877       2.38030951       0.76564386       3.45800093
O        1.38949439       4.76570010       2.05787914      -3.51301840      -0.26883335      -0.70461386
O        1.07271196       8.93574875       0.15119535       0.98251850       5.27244059      -1.49519503
O        7.54965633       3.28611944       3.60751544      -0.56231685       1.60889402      -0.86897484
O        2.32466543      10.41701062       8.34791590      -1.73523493      -0.61183781      -1.80635103
O        4.09363947       6.93422251      11.07058555      -2.11731913      -0.45370432      -0.13148620
O        7.59976743       1.21503906      10.86793633       2.23559970      -3.61600745       0.26620976
O        1.31522672       7.44964917       1.68003617       3.90827617      -2.99441955       3.42813031
O       10.43858772       0.50956007       5.20348166      -0.58257864      -3.19575291      -1.46866492
O        3.75827771       5.58842559       3.61579611      -0.38741078      -1.86489981      -0.56189441
O        2.31012908       9.27608096       2.99318125       0.92618585       3.07726821       1.59666137
O       10.16993450       4.31915925      10.39158014      -1.05544087       1.91498097       0.64651072
O        9.20965710       9.84207601      10.36514755      -2.05271992       0.18992572       1.01153811
O       10.92504998       0.05508777       9.70217110       1.86755821      -1.38550239      -4.35300263
O        3.27997706       8.50881067       9.65269479       0.77450095       1.68798352      -0.61517694
O        7.92702357       1.28974037       5.95149484       0.32351798      -2.46260998       0.17352776
O        6.43539118       6.27138979       6.37656433      -0.81061204      -0.25537839      -1.18890864
O       10.33927522       2.35931716       3.60856475      -0.20136155       0.38209612      -0.46457175
O        0.64056174       3.19374250       6.91541436      -0.77634137       0.27180988      -0.73826219
O       10.12863512       1.73404563       0.04176878      -1.73428077       1.38968585       2.38235159
O        2.97487460       6.00186253       6.67813774       2.01843260       1.37376945      -0.30654676
O        1.79522191       2.18989103       3.76045242       0.15419315      -2.09423278       0.24391062
O        6.24240250       9.55049658      10.76851664      -2.10403769      -1.22164301      -1.24150122
O        6.83287935       8.44028685       7.49146460       2.52924368       1.07694512       1.97228697
O        8.84102859       6.74350918       9.88522144       0.77054833      -1.66250047       2.12032406
O        7.07269034       5.05954277       9.49471804      -0.88966476      -4.74260404      -0.56357750
O        5.30156302      10.40254169       7.19464726      -2.71431672       0.76172327       0.91017914
O        4.60935048       7.89208583       1.98915861      -2.77822910       2.37964622       2.33608676
O        2.95684664       1.47810737       9.09426775       0.69190080       0.00677482      -1.14479447
O        9.46581928       3.92149403       5.84542849      -1.55935720       3.02620162       2.06053438
O        7.17070684       6.05175914       1.93963231       0.17683162      -2.32410034      -0.27743201
O        3.37935299       4.82157505       9.18060372      -0.00948747      -0.58003806      -0.25196091
O        4.89198268       4.79234140       0.82591320       0.38052600      -1.55187361       2.41510378
O        5.86635614       4.80390574       4.49968422      -0.88295661       0.18224862      -0.15294029
O        1.56078312       0.45464713       5.93708134       1.05180490      -0.70477039       0.60039000
O        1.32645729       8.42614525       6.14784884      -1.71889952       0.64035628      -1.59703999
O        3.63191771       2.64354505       6.50537640      -0.71900418      -2.42269565      -1.15735517
O        9.09047658       3.08693395       8.60512496      -2.88026917      -2.60865687      -0.39763984
O        9.67931542      10.22699761       7.08193402      -0.61693319      -0.03410979       3.45087062
O       10.35847967       7.56904139       1.14146982      -2.53015498      -0.36458473       1.31139922
O        9.42552600       8.61133399       5.13257841       0.50931565      -1.78615169      -0.24047051
O        6.31212225       9.88616890       2.48579823      -2.85680813      -0.51237101       0.13721645
O        4.80492196       6.85082356       8.57877989      -0.09897483       0.57764733      -0.93293753
O       10.48755632      10.93583892       2.62112978       1.31992724      -2.90551307       1.47400565
O       10.96825594       7.73493237       8.13066202      -2.65165365       2.45441227      -0.28660668
O        0.47239874       6.41413752       4.23373065      -1.97097395       0.48366877       1.00612695
O        8.32040112       8.85918362       1.49429684       0.69401614       0.83043771       0.90851785
O        3.82499402       0.12081775       4.96055138       1.10424816       0.46005543      -3.04175573
O        8.70179235       6.04110638       4.60965049       0.14489977       3.68940560       0.93349107
O        8.17362729       0.74511349       2.57933000      -0.83302127      -3.60200948       0.93770595
O        6.26226706       7.48609529       3.73610247      -1.13561834       1.35911711       3.02332439
O        2.64811152       3.23664013       0.60925278      -1.46289896      -0.49705636      -0.33263622
O        6.53243589       6.97367673      10.69873157      -1.32617966       2.65684579       0.47105327
O        4.45658310       2.63755128       2.74497518       0.78350724       3.01940288       0.11761063
O        3.63109643       7.76507383       4.63626135       2.50655709       3.34448336       0.02525788
O        6.54999934       3.76822038       6.81976752       0.13323423      -1.56979447       3.01067731
O        0.73078940       2.87944013       9.40871896       0.08241561       0.21091915       1.18114310
O        9.93809306       4.17093146       1.87557022       0.30752777       1.25132945      -1.65033857
O        7.20081542       1.08181214       8.52807466       0.20415533      -0.09305739      -0.65639715
O        9.03169649       5.93358440       7.17543614       1.48145820       2.27839292       0.37944722
O        7.47753516       3.26773305       0.63856940       1.17847742       3.11007391       1.67512671
O        1.14530020       0.83255009       0.34866886      -2.66065787       5.57581517       5.48121993
O        7.32374623       9.94044949       5.04832175      -1.60256801      -1.61283799       1.39734755
O        0.95553622       5.36003355       8.54384204       0.00954283       0.90281825      -1.12210054
O        3.75228805      10.43558773       0.87110039      -1.40648795      -0.94386915      -0.48527258
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.74008133 stress="0.040727598420090494 0.00848308850819052 -0.0029466110656656015 0.00848308850819052 0.018759031482429682 0.010354684630035516 -0.0029466110656656015 0.010354684630035516 0.018782700595751947" free_energy=-2691.74008133 pbc="T T T" config_type=melt 
Hf       0.78221917       7.84166750       4.66611879      -4.62204070      -0.78772120      -2.14399022
Hf       9.07794567       0.36228730       3.93133529       0.63214571      -0.76218556      -2.76885941
Hf       8.65151253       2.82414876       0.08831008       4.47993640      -3.15675581       6.59307429
Hf       7.37032729      11.03532659       0.89123487       4.75231819      -1.64777327       1.00490466
Hf       3.85798808       9.96128107       2.77763524      -0.85214948      -3.14543399       2.00171824
Hf       5.92742002       5.16211774       6.28010187       2.57275286       0.68752432      -1.33008645
Hf       0.98226193       8.31954107       0.86101033       0.01278396      -1.70841757      -1.20412902
Hf       6.54203812       4.75055084      10.55930151       0.16216532       0.59490177       1.17675939
Hf       7.07244309       7.96826042       1.16412689       0.90475921       0.16300757       3.24564009
Hf       5.92459430       2.88529561       8.06531136       6.15497528      -6.21159891       4.14096201
Hf       7.21941141       9.00163945       4.16116507       1.87663018      -0.35120503      -0.52217138
Hf      11.02525552      11.06469086      10.08808437      -1.20560824       0.28288593      -2.17636280
Hf       1.49405903       4.22757260       5.00412045       0.75099072      -3.77089725      -0.63139024
Hf       8.33281718      10.67374983       6.98416000       1.04247216       5.81589007       3.07829927
Hf       0.76078235       1.03577311       1.99131977      -5.32846168       3.91612586       3.05913314
Hf      11.05154082       4.83703220       1.54041461      -2.13497569      -0.27096879      -0.84106213
Hf       9.43663406       3.33340949       5.06971403       2.18084852      -1.35966786       1.50106450
Hf       8.48402941       7.38030595       6.80758971       3.77099404      -0.20736833      -2.10565082
Hf       1.19143341       0.61673183       5.46300161      -3.42334354       2.36692995      -0.46967047
Hf       4.54636502       6.66445899       3.91882615       0.03790697       1.68334428      -0.38495542
Hf       3.71183949       2.02462173       3.22511655      -0.22758171       1.79027520       3.22399488
Hf       3.94906368       7.45515343      10.81991464      -8.99638590       6.73783377       0.20538833
Hf       2.54950233       6.08748817       7.27891803       0.22222607       3.37898092      -0.63104821
Hf       2.31520060       9.19007577       7.79480520       2.35391600       0.84629739      -3.73265424
Hf       6.07437512       9.71173834       9.16664284       0.32765854       2.74825996      -0.65519074
Hf       3.00139050       4.07835215      10.79822091       1.29473788      -1.68781065       7.37888026
Hf       6.70868584       3.55554663       3.49309333       0.81907869      -1.54954740       0.01506325
Hf       5.03566999      11.09527872       6.14284763       0.39303711      -0.65513050       0.77141380
Hf       2.54120144       3.04707764       7.86092438       0.75192541      -7.09074887       0.72326320
Hf       8.91447987       8.04322420       9.93046440       2.52654501       0.43597127       1.67175397
Hf       4.48377955       1.31439555       0.21907727       1.07716673      -1.31383291       0.29422929
Hf       9.76925385       2.57696069       8.39140278      -0.66851429      -0.80418234      -2.86340018
O        1.47306662       4.36010820       7.06603013       1.62611579       5.72382474       1.19175738
O        0.35647347      10.54740316       0.91170112       0.40484080      -1.54852100      -1.15302681
O        7.81371775       4.37439097       5.29871909      -1.75781654      -0.00171652      -1.56485827
O        3.34673469       7.59918218       8.38998992      -0.54005458      -3.78993780       0.32382524
O        4.29639143       5.83256891       0.04136048       4.13657627     -12.56134430       0.03638674
O        5.14273790       2.67413558       9.89951832       2.46121256       2.92588678      -0.39943146
O        2.87371838       8.79147575       1.03606068       2.17316100       1.57726998       1.67517352
O       10.90778854       2.92976649       1.74246214       0.61482401      -1.91807995      -1.66646593
O        5.47478577       5.04212183       4.10634121       3.00657940      -0.42605526       1.32866575
O        1.61441382       1.96646188       3.79325988       6.34730727      -0.95371987      -1.14734262
O        2.02535415       6.99785374      10.53165699      -1.00027609       1.03233927       1.62830569
O        9.09165330       0.46639942       1.83181465      -1.29987635       0.23725624       2.36901016
O        5.49758591      10.70337324      10.99630455      -1.43731891       0.16635523      -1.88914032
O        6.98211891       1.66753091       0.33498989      -1.17812838       1.07821752      -0.47347105
O        9.82481979       0.79669099       5.70379127      -0.95646060      -0.29525453       3.85747491
O        7.11492530       7.26880253       3.29793393      -0.12828427       1.05406522      -1.79801047
O       11.03029461       4.12189978       3.99144659      -3.88899243       0.35111536      -0.62315317
O        9.65661636       0.18127771       8.41630099       1.19511237      -0.03424420      -0.11795912
O        9.45523027       0.82918755      10.75284200       0.95003276       1.94050332      -1.06252197
O        1.58802322       7.87513629       6.35944640       2.51623451      -0.87181691       4.34870814
O        3.18350260       4.20769282       4.16124760       0.07190183      -1.40554693      -1.67904887
O        7.57613024       9.52308165      10.60135486      -1.22024255       0.26635971      -2.81761032
O        8.02938939       8.89700517       8.27602765      -1.75635107       1.38880159      -0.26535620
O        8.68603429       8.98981608       1.18396158      -0.21315472      -4.19834979       0.80081235
O        6.56936552       4.91246227       8.61658956      -1.73947780      -0.30857821      -0.98853460
O        4.52826864       9.49168550       7.62731731       1.08858912       2.76546287      -0.76420204
O        4.74696904       6.94477864       2.14184790      -0.50693002       1.46495959      -1.43204456
O        3.97421992       1.14623311       7.16355701      -0.92207318       1.38099917       0.53420795
O       10.17603968       3.96686072       7.09772340      -1.82154432      -2.67391542      -1.88987852
O        7.55520647       6.13954340       0.40873374      -1.11242387       2.28407825      -2.14969102
O        3.07987520       4.43681339       9.10783799      -0.80122338       4.08773120      -6.50260944
O        4.62068879       2.66484469       1.57833479      -0.62829716       3.50457938       0.42503831
O        4.11645871       5.55390415       6.17204196      -3.07330712       4.09901732       0.41602882
O        0.88505139      10.27646359       6.74488727       1.76295835       1.54020286      -1.54908562
O        2.01772215       9.33481361       3.84984836       0.39143321       0.71905517      -0.51335496
O        1.32595912       2.38607397       6.43314204       0.45409512      -4.47596596      -2.28194564
O        7.69039174       2.12091225       7.32820041       1.36500741       3.12569813      -1.82643908
O        1.43160795       9.49907492       9.26841541      -1.58602700       3.07332964       3.78547698
O        0.41261199       7.06425261       2.42837002       0.53901364       0.55257178      -1.21298050
O        6.99872867      10.85853970       5.35712930      -1.06200137       0.02126856      -0.17368211
O        3.04557969       2.00071707      10.27194655      -3.08822115       2.00513104      -0.77695166
O        4.61018997       3.59442816       7.08575752      -2.47104527       0.89866748      -1.65680041
O       10.74956188       1.52935854       3.91211750      -0.68931810      -3.23723977      -1.39337825
O       10.83422785       8.39372978      10.40588068      -3.64932821       0.38827125      -0.21272185
O        8.81606251       9.27334332       5.91868295      -0.50863031      -5.04716133       0.38759202
O        8.22062266       3.23465502       9.48933918      -1.94324199       1.69065764      -1.19125699
O        3.98464776       0.32347097       4.40588775      -2.13977627      -1.57654966       3.00045715
O        6.62113595       7.10040261       6.10932830       0.33657336      -1.87499865       0.68217509
O        8.26483107       2.13420268       3.64959534      -1.82178410       4.39402434       1.60495317
O        9.22025421       9.49627397       3.72689322      -1.38794978       0.55248278      -0.61264961
O        1.43330538       6.09057725       4.93269471       2.65651379       0.80757000      -0.31056642
O        5.54452329       8.26926314      10.35917977       3.08012155      -0.53370963      -0.60077558
O        4.66199517       0.47065010       2.40878392       1.35989873       0.23248893      -3.68392791
O        5.03526512       8.64286987       4.37667387      -1.30599266       1.01057936      -0.80062985
O        5.56166688       2.44377553       4.53807480      -0.66480396       0.18212723      -2.02362439
O        0.46277174       2.26848425       9.11948808       0.62364373      -1.03703266       0.23272496
O        9.96989952       4.65768506      10.91172988       0.31047336      -0.73043114       2.83112118
O        6.64507082       0.47753646       8.06908865      -3.08285790      -4.94006133       0.85419294
O        8.91943732       6.68679062       8.59316307       0.05270354      -0.66426592      -0.23865035
O        7.51746245       3.84330245       1.34507983      -1.66242078       0.88819626       0.20446430
O        1.65407509       4.79333706       0.85071078       1.32100206      -0.87195427      -0.46835052
O        6.61158515      10.03066994       2.49229927      -0.70001564      -1.96304419       0.09194498
O       10.15591287       6.67581641       5.59345901      -1.77996370       2.89084437       0.98826019
O        2.47304028       0.80059113       1.33406940       3.04077625       0.67052361       0.68844972
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.39895797 stress="0.030632446006791717 -0.0030285941680868646 -0.003473129390205118 -0.0030285941680868646 0.05445756911396819 0.0012644280060636873 -0.003473129390205118 0.0012644280060636873 0.030356850280161073" free_energy=-2696.39895797 pbc="T T T" config_type=melt 
Hf       0.51414387       7.61989680       4.40055254       2.43409053       0.10568777      -2.34045500
Hf       9.12725104       0.28859632       3.92660110       0.94121704      -0.28980864      -0.48972448
Hf       8.33261247       2.62022242       0.20419715       5.54153581       1.00632840      -0.23970868
Hf       7.76489011      10.85732366       1.08177282       0.88089818      -2.54161174       0.48707416
Hf       3.91127534      10.03065239       2.82505180      -1.73326239       0.87947275      -0.79909117
Hf       5.97064621       5.31719323       6.20469180       2.45120683      -4.67076475      -0.99034010
Hf       1.10075490       8.52302968       0.43368415      -0.07781130       1.20619587       2.27621954
Hf       6.61230557       5.00286831      10.50925849      -1.46593073      -2.55472988      -4.50338998
Hf       6.67650396       7.24194986       1.24123073      -0.25277613      -0.53353905      -0.02701784
Hf       6.19126752       2.60259410       8.34328523      -0.42609542      -0.60500187       0.39907888
Hf       7.23409516       8.84185609       3.64144885      -1.29917366      -1.49298735       0.62157887
Hf      10.86333276      10.88455299      10.03957540       0.80175270      -0.12181608       3.19095132
Hf       1.59440441       4.08046166       4.59007038      -1.57027096       1.19769707       3.65948648
Hf       8.36398296       0.11242889       7.25392185      -0.22491018      -2.79671587      -4.56698831
Hf       0.40847382       1.20946004       2.20205095      -1.04122094      -4.36470508      -5.64496186
Hf      10.69162484       4.76547440       1.91303522       0.28314802      -0.97009085      -2.72443592
Hf       9.24876577       3.33484201       5.42948506       1.18652034      -1.66363682      -2.35618350
Hf       8.80090581       7.59821750       6.70437206      -1.33775867       2.68992874       2.93396967
Hf       1.12493269       0.47097122       5.30662788       0.30060912      -0.77192181      -1.80729544
Hf       4.29956037       6.70231442       4.01620508       1.38231696      -2.63623914      -1.04460844
Hf       3.87414300       2.37038311       3.39951690      -0.45135351      -1.66958655      -0.47476345
Hf       3.92543338       7.65997237      10.84937399      -1.02027666       0.20820190       0.30096481
Hf       3.14209769       6.04968628       7.27493792      -2.74524931       2.60507239      -0.28588859
Hf       2.40696064       9.31642322       8.02795443      -3.38585024      -5.28093245       1.99210842
Hf       6.37058289       9.81983257       9.37228150      -4.79628864       1.86310992       0.95258736
Hf       3.01058053       4.04022237      11.06068820      -0.87923369       0.69119093      -0.53959316
Hf       6.68611885       3.46031997       3.10643897       1.79760210       1.90302922       1.80004041
Hf       4.62745452      11.03140534       6.36273230       1.57828478       2.69117385      -0.63976199
Hf       2.39352758       2.89339645       7.79222084      -0.95438655       0.13552389      -0.21861456
Hf       8.73608242       7.91724241       9.78580064       4.04520049      -0.53094784       1.80653768
Hf       4.66087988       1.55199462       0.53648161       2.47729535      -6.85853452       0.60847378
Hf       9.88585179       2.43844098       8.27367089       1.33323551       0.59275984      -1.10948004
O        1.77435612       4.61014965       6.88607686       0.24923391      -0.33214807      -1.23213829
O        0.60236587      10.82256620       0.83023586      -0.42390756      -0.26320832      -1.37717326
O        7.67845562       4.39319967       5.16520582      -0.68086480      -0.80590380      -0.14400492
O        3.61270703       7.61290347       8.54602798      -1.43807301      -1.66225037       0.53273098
O        4.71324834       5.60981609      10.63646088      -0.30775072      -2.17642382      -1.90107855
O        5.63845538       2.47329397      10.29374192       1.20637948       3.39999250      -2.63773243
O        3.18917226       9.33392647       0.95100718       0.27444888      -1.34998628       2.05133464
O       10.49264395       2.62847832       1.36885053      -0.18984008       3.27701228       0.65361554
O        5.97509183       5.50946037       3.97774785      -3.34364998      -0.00297316       0.20764765
O        0.90174479       2.41505470       3.48154486       3.43706573       2.49520174       4.31899555
O        2.17375643       6.97370450       0.14614226      -1.88729054      -0.07614711      -1.48197716
O        9.32854860       0.72517706       1.55140371      -0.88461272      -1.01139816       0.68369353
O        5.07903968      10.82748033      10.51481230       3.11397503      -0.16349306       0.22953177
O        6.79014144       1.53625411       1.02410191       1.98585773       0.14467083       0.34780115
O        9.77804801       1.21326232       5.66623907      -0.20208649      -1.56144638      -1.16132089
O        7.65880943       7.10128598       2.81561707      -0.15883199       1.37773479       2.97431248
O       10.47826921       4.43408930       3.92834185       0.54056108       0.01466321      -0.67492198
O        9.98558482      11.10333991       8.33122460      -1.44918384       1.53961373      -2.61049410
O       10.08974981       1.98835599      10.05336656      -1.43727060      -1.23373036       3.23357324
O        1.54893853       7.55296411       6.92531205       2.31710636       0.35423049      -0.51828921
O        3.31932076       4.50615827       3.70798445       0.17060120      -4.03511291       0.22171889
O        8.71674234      10.59791846      10.46981471      -2.87860185       0.62163416       0.65183669
O        8.03046536       9.02347258       8.43209270      -2.17013622       2.22276733      -2.18652324
O        8.21070287       8.17637293       0.61142861       0.90704674       0.69559550      -2.49912640
O        6.44055489       4.53307992       8.26970455      -2.32186007       0.87770774      -1.59725960
O        4.10423148       9.99611196       7.96790043       4.94305720       1.62233278      -1.65378812
O        4.64168553       6.86734169       1.36613966       0.80906994       1.60383854       3.89161365
O        4.46316490       1.74373483       7.77303272      -2.23891925      -0.32314441      -2.31732070
O       10.84465002       3.31097723       6.46514399      -2.84946415       1.83191504       1.08646174
O        7.80172166       6.25539681       9.71930291      -1.68879238      -0.58708479       2.04719520
O        2.08466450       4.13256809       9.32790670       2.08752862      -0.01676275       0.09146928
O        4.24236576       3.17852593       1.57160283       1.04195054       0.65046956       3.41716605
O        4.84507106       6.82703542       5.91210026      -4.82417121       0.71183007       0.10452668
O        1.85388859      10.43503125       6.53093061      -1.50007212      -0.68288019       3.01881327
O        1.33319758       9.31386563       3.91831632       2.77638270      -3.17668881       1.37836277
O        1.99462489       2.11559880       5.90963598       0.74291188       1.33631180      -1.41482447
O        8.00012186       2.26134453       7.08566144       2.10122663       0.04737170      -0.46328047
O        1.93592677       9.81052136      10.00648226      -1.89500701      -0.87875552      -3.34962318
O        0.28097865       7.12013578       2.11115052      -0.57559916      -0.48775668       0.93969420
O        6.47126905      10.79570564       5.44423156      -1.81662187      -0.32442940       1.47527953
O        3.17827113       1.94589366      10.77649097      -4.80124630       3.13561363      -2.74715408
O        4.15440411       4.35830169       6.57588644       0.74613226       0.75997013       1.33035273
O       11.09317665      10.63907311       3.46828453      -2.97775108       6.76092019       1.59910926
O       10.53190346       8.89638238      10.31901345       1.55974385      -0.44490007       0.30276926
O        8.81779471       9.59367067       5.89350638      -1.36499635       2.29647301       0.35651544
O        7.88050804       3.16843531       9.37532582       2.75481696      -0.72481001       4.11257673
O        3.14446257       0.02056078       4.86781711       3.44081809       0.80405437      -1.50345232
O        7.13991249       6.66042345       6.62369665       1.90776075       2.12522135       0.44383896
O        8.07511829       1.91605943       3.23059760       0.45715729       2.18612546       2.26725527
O        8.75334985       9.75579269       2.90205766      -1.79905895       1.06348223      -0.19468202
O        1.83248676       6.05778746       4.50300577      -0.32915718       1.95092665       0.12750997
O        5.58126843       8.11880132       9.99597323       4.17182611       1.95009469      -0.46133839
O        5.22213885       0.20776684       2.87853032       0.91242692       0.74164111      -0.95142169
O        5.21190395       8.47078352       4.04618981      -1.81375422       0.50534930      -1.26443610
O        5.70220836       2.38453693       4.35497403      -2.94896703       1.36709078      -1.88524724
O        0.62028575       1.87147181       8.26664591       2.85003471      -0.19396431      -0.07292302
O        9.01188757       4.63738709       0.67327367       0.73724308      -1.48063146       0.84936018
O        6.63827821       0.55320056       8.06410854       0.00990526      -3.25922682       1.69152338
O        9.71829603       7.09449126       8.26709298       0.79094590      -0.37479791       0.14587432
O        6.58181479       4.73723963       1.35829018       0.51749273      -1.10947657       0.52336641
O        1.45171732       4.39367084       0.96999315      -1.06742691       0.11315633       1.49522018
O        6.37407116       9.14886868       1.76835514      -0.30790108       1.41502926       1.81067459
O        9.95276126       7.61569065       5.31223978       2.22089011      -1.80922447      -3.48680608
O        3.02258873       0.83757529       2.23408289      -0.98179574       1.12691141       0.94824789
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.67795637 stress="0.03192521008979636 0.016187762025293935 -0.010112581609079987 0.016187762025293935 0.08114008312335 -0.008824537342793313 -0.010112581609079987 -0.008824537342793313 0.0451458074415562" free_energy=-2686.67796594 pbc="T T T" config_type=melt 
Hf       0.45481208       8.62968484       4.32503339      -2.72318827      -3.01722544       1.33172640
Hf       9.62898628       0.26180807       3.56728503       3.31719996      -4.18161655      -0.92855215
Hf       8.24461418       3.03044010      10.64554217       2.47060844      -2.24056760       0.48564640
Hf       6.07395626       9.45092616       0.10864271      -1.10380147       4.30509252       4.25636883
Hf       3.95030860       0.26854004       3.23132902      -1.52385195      -0.90091578      -0.66723332
Hf       6.86942955       3.23158060       7.31887886       0.72029802       0.66989672       2.94594346
Hf       1.29358785       8.51719619       0.72303477      -1.94730996       0.93621007      -2.10550796
Hf       4.89779462       5.20880876       9.46172099       2.19860225      -1.09128249      -1.66674637
Hf       6.75416894       5.11950501       1.34473239       1.08430989       2.25560074       0.69124796
Hf       7.86902223       0.31922161       9.10133294       1.22158720       1.84413331       9.04073625
Hf       6.58965861       9.17626151       3.85723956       0.67399698      -6.10684064      -1.90764679
Hf      10.19558746       0.57838290       0.72483773       1.22229115      -4.01449142      -4.45685660
Hf       1.54539694       5.60211222       2.86559155      -0.63400717       3.95720842       4.34134777
Hf       9.48669362       9.75712424       6.60680964       1.10486624      -3.48598460      -1.86782402
Hf       1.58664745       2.52712061       1.59756413      -2.23814310       0.10863625      -1.84121416
Hf       9.92860924       5.72056110       1.56211290       1.74522342      -0.14167799      -3.96653576
Hf      10.06457624       4.12561431       4.49652728      -2.79678462       3.14209966      -4.08471254
Hf       9.79466967       6.07980008       7.54026103      -1.41900484       2.54238879       2.32978700
Hf       1.65587759       1.10627838       5.46453198      -0.70892249      -4.57695750      -1.95157881
Hf       5.51586279       5.96881737       6.18648667       0.26025108       1.34755934      -2.95074384
Hf       4.16091093       3.75896526       3.89290838       2.20860520      -1.11020144       2.81918888
Hf       4.19713535       7.35146995       1.02245946      -0.29183342       0.89788540       3.45779691
Hf       2.06763198       6.36185170       6.80570734      -0.82227764       5.52187533      -2.31923884
Hf       1.15210903       0.20910595       9.14933020       2.40785770      -3.37798986      -2.68764485
Hf       4.14472436       8.62373872       8.88110794      -4.88402815       2.52255415      -1.89697159
Hf       1.57835212       5.39018944       9.99409186      -2.98655484      -0.51690047      -0.07282695
Hf       7.31093375       2.57119184       3.80387121      -1.57121181       0.80479411      -0.47996983
Hf       6.05877657       0.01312072       6.39288986      -1.35488404      -2.14918489       2.57062919
Hf       2.95906801       2.92706084       8.29014170      -0.74955529      -3.92887671      -0.36984172
Hf       7.19795226       7.34936521       8.72094182       3.07016171      -0.99237234       0.03263177
Hf       4.98893831       1.65323759       0.43963994      -3.14921483      -1.96428216      -0.54048216
Hf      10.69836336       3.11822147       7.14610841       2.37639012      -5.10709731       4.45398096
O        0.48158089       5.93965248       8.33700356      -0.13358367       0.34652293      -0.99237725
O        9.59880684      10.00676783       2.15558296       0.94863360       4.00980194       2.51784673
O        8.33255560       3.00713691       5.69944462      -1.22963059       0.49376031      -0.80652038
O        5.35336600       6.70210060       8.21339930      -5.24442929       1.15273477      -0.31036555
O        2.86299053       6.84398007      10.55442936       1.70585060      -0.62791801       0.01554611
O        4.75666424       2.79777671       9.74275050      -3.53306863       3.62482978       0.36865366
O        2.50754383       8.66289138       2.14689343       0.15579175      -0.07370660      -3.02095419
O        9.29925030       4.52685767      11.10440011      -0.35696739       1.68599877       2.44857210
O        5.95941452       4.35303668       4.18487835       1.85528096      -1.65179810       1.35257703
O        0.11379321       4.27214911       2.36320574      -2.38405911       0.89891275       1.59624471
O        0.39320405       6.34431769       0.10288375      -0.17565062       1.42624113       1.61105321
O        1.20235664       0.72206277      10.89902525      -1.49759538       3.46318543       3.25132790
O        5.16698100       0.19611974      10.50545788       2.67944200      -0.31651849      -1.94475658
O        8.82251435       1.89597483       0.97973111      -1.69829876       1.02119027       1.46080714
O       10.77600757      10.24564592       5.16336221      -1.35221239       5.06427942      -2.22185653
O       10.74748802       5.48883006       5.81753317      -1.74030153      -3.00205747       1.21896435
O        8.66449151       3.84918525       3.01084733      -0.87720909      -0.34471743       1.10328536
O       10.81768194       0.90396005       7.72022507      -1.51411344       2.12520527      -1.41006814
O        1.04614764       3.35555596       8.88830598       0.85265162       0.12936656      -2.54438763
O        2.60000674       8.25390562       7.42553069       1.10396345      -5.18550087      -0.89641418
O        2.33703384       3.74948999       3.21477690      -0.18043747      -0.76610344      -1.46933653
O        5.26445412      10.86015294       1.78022072      -0.75135449       0.59538394       1.69446276
O        6.06572169       8.78387607       9.46781006       1.91729765      -1.17276881      -0.60408204
O        8.68228244       6.66985085       9.66044252       0.71968965      -0.26849669      -1.68076538
O        7.01182473       2.28929117       9.25320640       1.53181898      -2.56876766      -2.50924067
O        5.14976288       9.90832781       7.72944110       0.93041331       2.38422005      -3.00289423
O        3.08288342       6.29551026       2.29598215       1.27514352       0.37308469      -2.23227156
O        5.62138055       1.87828286       6.78661274       1.18832747      -1.63847460      -0.81948105
O       10.69352643       2.53402274       4.91187002       1.30916912      -3.46028843       1.28210069
O        6.67719628       4.89956503       8.91221908       0.13862801      -1.43221444       2.33168381
O        3.02729704       5.25037284       8.05498659       0.97185145      -1.54582470       2.99551690
O        6.33113433       2.93890332       0.96704658       3.02621398       3.78131986       0.26293940
O        3.84214506       5.87623561       5.16659646      -0.23182067      -2.65963376       1.09791620
O        1.84069390      10.94526343       6.72805913       0.25053758       0.10709669      -0.56700088
O        5.42624348      10.42414801       4.73342202      -3.10719640      -0.15173478      -1.82814414
O        2.98974429       0.99137177       8.45940888      -1.23620410       3.82996572       0.98515708
O        7.89854534       0.32833656       7.31518666       0.23600405      -0.56791627      -3.86590810
O        2.13962142       9.59064113       9.50944777      -1.84588066       0.08851742       0.00807791
O        0.16080157       7.43553689       2.61405215       0.96561448      -2.07946911      -2.70893735
O        7.85327161       9.93852014       5.13433938       0.87902836       1.13559232       1.59272296
O        1.39578317       3.82383730       0.02632985       2.09001870      -0.52156412       2.83105891
O        5.15490660       4.16981051       7.18304948      -0.29880221       1.25159664      -0.85715088
O        1.83830303      10.69744922       3.44089359       1.85375536       1.43135563       2.34580732
O       10.66359279       9.95105639      10.86858267       1.51852567      -0.75274891       0.65614748
O        8.41953147       8.58944832       7.82125545       0.93083535       1.95095209      -0.76031391
O        9.60867009       1.52620692       9.93158702      -2.76514515      -1.04232674      -1.47895957
O        3.47291131       1.68004028       4.90072164      -0.50464438       0.72643169      -1.20630453
O        6.21772376       7.19296727       4.33136316      -0.28820651       3.61318971       1.89378102
O        7.87202966       0.72981162       3.21790241      -1.45648018       2.42937378       1.64737693
O        9.66920614       8.09945625       4.43753171       1.42420046       0.84251169      -0.22022635
O        1.63659194       6.54587161       4.73292841      -1.62107527       0.37738231      -0.64546360
O        5.74064126       6.62259302      11.09941156       0.50265611      -3.48080931      -2.78379730
O        2.97864956       1.24896147       1.42374825       3.79466058       1.37177080       1.38627467
O        3.98169753       9.27340207      10.71421139       2.02185342      -3.66976217       3.23475353
O        5.34368624       1.72762689       3.55429860       1.26831670       3.72249575      -1.13424698
O        1.47285624       2.73761320       6.41405610       0.64406342       3.58556580       2.78958638
O        8.32310621       6.36876572       2.14167140      -3.03148201      -1.06091139      -0.92955244
O        7.75371563      10.35319900      11.06416381       0.72225677       1.42205571      -2.71917313
O        7.26883907       6.47272833       6.87575798       3.22358246      -1.32254799      -0.38867139
O        5.18281558       5.45783934       2.11958869      -0.82697005      -1.15345641       0.32163288
O        9.12091472       4.21059251       8.20619638       2.13947601      -0.19410908      -2.87547275
O        5.88214685       8.30087144       1.83591061      -0.72061552       0.89672189      -0.15823706
O       10.92679317       8.28796565       6.49003265      -0.39875668      -0.74388026       1.73585292
O        0.10672158       1.39300244       2.22335915      -0.95103640       0.14594291       1.56070066
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.02887747 stress="0.023812157795031534 0.014528136853212534 -0.00607481689199793 0.014528136853212534 -0.005583843000737912 -0.0031235268977406363 -0.00607481689199793 -0.0031235268977406363 0.008565797966236308" free_energy=-2685.0288775 pbc="T T T" config_type=melt 
Hf      10.94497719       7.71866004       3.03914452      -4.59029430      -1.86179978       3.97923399
Hf       8.10010825      10.70673056       4.44569675      -1.58454596       3.97542006       4.04456111
Hf       8.45576377       2.91863844      10.88610158      -1.41123775       1.36276257       2.64190688
Hf       7.31285366       9.98904610       1.24121984      -0.28141799      -1.55037509      -0.15843261
Hf       4.74688896       0.24841744       4.08082399      -6.01638132      -3.85124059       0.75536227
Hf       7.15109707       3.54877601       6.97225943       0.37512416       3.97639961      -1.28076477
Hf       2.04023250       8.79733256       0.96531794       2.55716347       0.89595126      -5.64499033
Hf       5.06492386       7.14675142      10.21665952      -0.21276761      -0.58574032       3.93448580
Hf       6.08638910       4.64677205       0.97919540       2.34092411       1.64992367      -1.99883079
Hf       8.42694998       0.93391713       7.95410428       4.02730773      -0.19063065       0.83498442
Hf       7.75747126       7.89418713       3.92394321      -0.30365399      -4.39131419       1.77296760
Hf       0.11261505       0.59111464       1.75263040      -3.26627721      -0.41574117       0.51082854
Hf       0.88851289       5.93883009       0.90742889       0.98962031      -1.50414209       1.01949577
Hf      10.08745525       9.23216722       6.55231978       2.84590982      -1.45193325       1.55684711
Hf       1.56399993       3.02647698       0.41235985       1.96935007       0.05994527       0.25387322
Hf       8.79471733       6.97714179       0.02482591      -0.51165483      -8.02370714       6.01859146
Hf       9.25505966       2.70116641       2.72952513      -3.70755282       5.99760909       3.23746460
Hf       9.94275406       5.95563201       7.18088609       2.26616245      -1.57158392       0.92424561
Hf       2.00377771      10.31063492       6.00137469       5.21253058       0.83137484      -4.14796873
Hf       5.11509305       6.06553653       6.68898622      -0.12986499       1.87212593      -3.60966168
Hf       2.62872412       3.53298207       3.64782349      -4.87342838      -0.01832258       2.27418207
Hf       3.50541420       6.11884433       2.71090293       2.54444985       1.30639412       0.57205921
Hf       2.03415964       5.74755128       6.09457480       3.03498533      -1.06549196      -1.13581652
Hf       0.41813947       0.02233263       9.56279823      -2.84163109      -1.66052572      -0.13477843
Hf       4.44987068      10.34727720       9.74224090      -0.69196738      -5.64617405       3.66532129
Hf       1.25314918       5.95978151       9.12665013      -0.51163457      -0.90834386      -3.08687152
Hf       6.10527610       2.73814691       3.95210666       0.72473356       7.07403723      -0.62794158
Hf       4.94337924       0.50891362       7.47552872       1.70343578      -1.66399218      -5.29397082
Hf       3.93038139       3.34701393       8.97971180      -3.72355769       2.82549571       0.38440844
Hf       7.55845716       8.86042298       8.63547912      -3.05030316      -0.11717948      -3.21399911
Hf       5.36908351       1.42909701       0.54179505      -5.47738459       2.37277620       2.56329523
Hf       0.95453922       2.07178315       6.65097029      -0.08454391       0.56988891      -5.37948060
O        1.25476597       7.14422504       7.37071772      -1.54364506      -0.83187952       1.12459195
O        1.23618053       8.85182309       2.65476529       2.24297332       4.00720127      -0.96970292
O        7.87833744       2.48129485       4.56887015       3.59636286       1.27985058       0.54475680
O        6.16859500       7.45310401       8.76132629       0.64788891      -0.77390585      -4.19174119
O        3.73723298       8.44244290       9.82728052       0.65450228      -1.09231990       0.43917368
O        4.28921317       5.21431381      10.33999675       1.53779999       0.02816540      -0.15351171
O        3.84205398       9.73244462       4.62800123      -0.62769415       2.56214802       0.36192836
O        8.45720473       4.81023307       0.51180998       2.01648964      -4.21815748       1.30567723
O        6.12447978       4.41330904       5.31388356       0.09732794      -2.59288533       1.84725087
O        6.96586624       3.07356632       2.09887341       1.27675773      -1.23232043       2.18354166
O        1.13131877       7.42499487      10.38005189      -0.06669516      -1.27544930       2.32413923
O        0.28645115       1.54263964       0.12155417       2.69645639      -0.41443518      -3.11652283
O        6.71203428       0.78049552      10.83056641       4.66505806      -3.99746753      -1.27948303
O        9.51436135       1.84862213       1.13096911      -0.66228888       0.11663001      -1.64177413
O        8.84498893      10.53081605       6.75880849      -1.31872831       0.47595460      -0.82900683
O        1.05629480       4.01781554       4.91473173       4.11374285      -3.77483190      -5.12719993
O        4.84788801       4.38668785       2.41448379      -1.99484651       1.94542225       0.81090368
O       10.62281278       9.81560110       8.58463571      -0.48956577      -2.01882703      -1.04078009
O        1.87715446       4.03925491       9.72254027       0.84888109       2.96404898      -0.27541148
O        3.72463731       7.36061599       6.20681064       1.07414841      -3.13918531       0.97777967
O        1.29863972       2.44731823       2.49182365      -1.52172580      -3.99874978      -2.14078371
O        5.18886034      10.82412390       1.76613843       1.20432504       2.60512293       0.48928294
O        8.36170028       8.31210068      10.16114445       2.13954656       5.06612793      -1.84453304
O       10.40542250       5.58411503       9.13298745       0.30805688       1.90208838      -1.04924214
O        8.27789114       3.17629124       9.16827207      -0.22379799      -1.02220225      -6.03884401
O        3.54382633      10.11928414       8.09707371       2.23008904       2.36159709      -2.25074124
O        2.95548865       6.95564811       1.00952968      -6.98708025      -1.26746037      -2.51896545
O        6.81504743       1.71045931       7.25655696      -2.67224788      -0.53475150      -1.06050330
O       10.31790382       1.35627741       6.92678977      -2.44858415       1.10885084       1.87745560
O        6.98238848       6.12758174      11.07691210      -4.56103019       2.97939983      -0.86800233
O        3.31627312       4.74752930       7.30931129       0.05366130       2.05102343       0.94606137
O        6.31439782       3.06286568      11.05120849      -0.86298100       0.89971562      -2.25846812
O        3.48602025       5.04933186       4.78150847      -0.20173112       1.41529455      -2.83876425
O        1.27603051      11.00830964       7.53296836      -0.75523571       2.54816882       2.10161865
O        6.72906701       9.78241677       5.79603970       1.39738449       1.61460057      -2.39424781
O        4.62646041       1.26553592       9.16625541       0.20523307       1.59862471       0.88019572
O        6.61230147      10.55304560       8.45998591      -0.91431959       1.19420279      -0.30766529
O        2.92369708      10.36836625      10.99734620      -0.58990419       0.99856645       1.22764023
O       10.38889359       7.22184104       1.22549322       3.39818636      -1.09867118       0.46292739
O        9.34337408       9.30179179       4.37227601       1.70428748      -3.68439294       1.05638857
O        0.08391555       4.22457838       0.16761440      -0.89689996       3.44028560       1.88227224
O        5.69956558       4.17906630       8.11425129      -0.06659502       0.12791805      -0.53139576
O        1.76775911       1.02046724       4.94318964      -1.25173707      -1.36256930       2.69210234
O        0.27355025      10.19242786       0.33986614       1.68036060      -0.64265888       0.20104509
O        8.81242318       7.70637238       7.44859852       2.11346301       1.20117924      -1.42711426
O        9.23872092       0.49566339       9.56663784       1.58536043       0.56397574       1.70513898
O        4.01879010       1.24703701       5.94807266       2.73895782      -2.02784511       1.22722823
O        6.68152483       6.89988223       5.49466289      -0.28712671       0.48577089      -0.76843531
O        6.52598638       0.83214989       4.06111792      -0.55955403      -1.09615667      -0.83601181
O        9.41317258       6.58380590       3.86893197      -0.28450271       1.93921124       0.69824336
O        1.26768998       6.39299449       3.10469533      -0.51303742       0.36436069      -0.72110161
O        4.52222011       7.59097804       2.03007012       3.15631876      -0.58597439       2.96031256
O        3.29340000       2.38799199      10.72084105       1.89709958      -0.32071408       1.83681684
O        6.29898121       9.11047477      10.72691113      -2.06230762       0.87765137      -0.16959145
O        4.08158306       2.39121147       3.88773745       3.07079184      -4.05505208      -1.22743194
O        2.22448755       2.59101054       7.83854555       2.53761779      -0.71148230       2.41623349
O        8.08509762       7.86429825       1.73143062      -1.04214018       1.11680375       0.42896646
O        9.02044526      10.67126366       1.93151903      -0.23794279      -0.45229804      -1.34691691
O        8.95483869       4.46451344       6.95480017      -2.65285588      -1.16195287      -0.49954698
O        2.14681857       4.45730986       1.91727991       1.20787559       2.78305135      -2.18229714
O        0.46843862       4.74911599       6.47900590      -4.54323230       2.87163106       7.59395816
O        7.21393869       9.63199161       3.21983687      -3.40837245      -0.82376872      -1.86212722
O        0.59719027       9.37716476       5.17082038      -1.94575408      -1.45736943       1.61704894
O        9.97580321       1.24344876       3.27514079       2.77555712      -4.12077584       4.31657778
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.69141007 stress="0.03595846653987076 0.0077406079198731005 -0.002741144336388509 0.0077406079198731005 0.01957610659325382 0.0063216325020038645 -0.002741144336388509 0.0063216325020038645 0.01737287612903857" free_energy=-2691.69141007 pbc="T T T" config_type=melt 
Hf       0.77331171       7.84143025       4.65010249      -3.80708282      -1.53877052      -0.71455393
Hf       9.08528443       0.35476570       3.91422835       1.70661497      -0.64307973      -1.06603230
Hf       8.60022338       2.79623889       0.07651403       6.27922186      -2.90094873       5.19651334
Hf       7.39056985      11.04338322       0.91393526       4.47050891      -1.61344053      -0.28637464
Hf       3.87912034       9.97026373       2.77930190      -1.80009815      -4.44405971       2.30290040
Hf       5.92034206       5.18032253       6.26865648       4.44226237      -0.20037022      -0.75962665
Hf       0.99758058       8.32752629       0.81811870       0.69726769      -1.98601312      -1.05828891
Hf       6.54807987       4.76746106      10.55887243       0.68928303       0.82234614       0.94083852
Hf       7.01824747       7.91558696       1.17140845       2.11182380       0.35267063       2.34297212
Hf       5.93546721       2.87728663       8.08745927       7.01295884      -5.88605032       3.35227385
Hf       7.21026325       8.98720029       4.08779565       2.64679422      -0.38875285       1.05632907
Hf      11.00431853      11.04977730      10.10574345      -1.36360860       0.46518315      -3.12466143
Hf       1.48697096       4.20695551       4.97451570       1.61835933      -2.21530908      -0.13973098
Hf       8.33492037      10.71287717       7.01095636       1.54631090       3.91740223       1.04350779
Hf       0.71758416       1.04588284       2.00607439      -4.52185338       3.99610502       3.23205004
Hf      11.02382577       4.82294748       1.55549833      -2.84804315       1.42216964      -0.04050187
Hf       9.42686255       3.34228107       5.07024785       1.91669286      -2.09258895       2.60029677
Hf       8.49810970       7.40651073       6.82056325       2.74355012       0.29234005      -3.98888928
Hf       1.18699012       0.61784668       5.46070027      -3.67369043      -0.23178662      -1.68333730
Hf       4.54375967       6.66985441       3.93913967       0.34173240      -1.06724527       3.03618498
Hf       3.71698899       2.04535345       3.24678995       0.20400456       2.06952897       1.98113888
Hf       3.94821130       7.46816863      10.80150259      -7.98942947      11.17738699      -0.99703944
Hf       2.59437607       6.08577608       7.29823545       1.13373037       3.41154486      -2.13394218
Hf       2.30856905       9.16964706       7.79738189       1.92923287       1.52541938      -1.52860235
Hf       6.12957752       9.70434748       9.19700534      -1.06010347       1.97208342      -1.23269448
Hf       2.98080606       4.06416212      10.82351832       1.75298473      -1.13047029       3.50871034
Hf       6.70457600       3.55265348       3.46274938       1.51115968      -2.51087528      -0.08128323
Hf       5.00082044      11.09032849       6.15928012       0.99669189      -1.33254231      -0.35128245
Hf       2.51690781       3.06745348       7.83838449       0.43633611      -7.78210849       0.45158454
Hf       8.90735048       8.03854366       9.88905582       1.34944871       1.03358491       2.54715762
Hf       4.50645495       1.32332756       0.24831925       0.96133906       0.37433860       0.58757614
Hf       9.77765837       2.57045975       8.38980820      -0.96873928      -0.12312174      -3.35154404
O        1.54162598       4.40719465       7.00995336       0.68808465       2.79164107       0.65650565
O        0.40610995      10.50580409       0.87076173       0.38792804      -0.82539215      -0.72745641
O        7.79649630       4.29976853       5.25419978      -1.88781986       1.03805047      -1.02775056
O        3.38963332       7.46188895       8.40612507      -0.89130757      -1.83632414       1.26366983
O        4.34338458       5.90425489      11.05619748       4.90131273     -16.48634198       1.28094869
O        5.11663542       2.73319979       9.86108453       1.90651987       1.88897127       0.90924292
O        2.94977912       8.75591599       1.08438872       1.08715575       1.89641535       1.73541791
O       10.88669160       2.99274650       1.78933988       0.75871110      -4.09826313      -1.24293278
O        5.63204942       4.95686506       4.10726602      -0.12359595       3.43299690       1.25164899
O        1.69076257       1.99490080       3.78862521       5.13068803      -0.73970685      -1.60480602
O        2.08138416       7.05745778      10.61746702      -3.48708851       0.43582823       1.33585362
O        9.15747002       0.38643310       1.84223483      -1.00894828       0.56235239       2.23259295
O        5.54360127      10.73437552      10.94815535      -2.53130599       0.71011529      -1.27045593
O        6.96607028       1.71764746       0.43946544      -2.01834739      -1.12210533      -0.44545944
O        9.78595681       0.77591473       5.74648019      -0.66767451      -0.20487177       1.82073561
O        7.14053872       7.25223852       3.28156830      -0.18868873       1.02179313      -1.70337596
O       10.99855080       4.04680583       4.08743122      -3.43030044       1.48157056      -1.71416506
O        9.70692317       0.16938092       8.31632437       1.63650869       0.30029789       1.91160429
O        9.40965343       0.93175541      10.71991859       1.85918059       0.39006911      -1.26290013
O        1.73676039       7.88325035       6.44367074       0.43243199      -1.10698680       1.43907553
O        3.18399510       4.33337438       4.13479479       0.23276646      -1.27016583      -1.74392592
O        7.51308391       9.64821606      10.53315715       1.87240614      -0.28346945      -1.09374061
O        7.94509541       8.90651543       8.23220678      -1.12087776       0.93566267       0.49340564
O        8.69859564       8.93018583       1.10485975      -1.36510485      -3.93318381       0.00428082
O        6.51374126       4.88748197       8.59908731      -1.32352164       0.02679998      -0.59207855
O        4.55840610       9.32426781       7.66398092       0.56090894       3.83764355      -0.89232544
O        4.81267747       6.94839409       2.26048482      -0.08852898       1.26645818      -5.53992438
O        3.98608428       1.13847215       7.16227366      -1.09944362       1.37296103       1.15518230
O       10.25169256       4.00018989       7.09083970      -1.92238790      -3.38437684      -0.67798196
O        7.65814576       6.18148068       0.39301023      -1.82268871       1.43344604      -2.28307563
O        3.07180024       4.42505822       9.03306237      -0.77016886       3.82301705      -1.92787602
O        4.71730220       2.81721364       1.57597392      -1.46508676       1.23944018       0.17708517
O        4.23133290       5.72156865       6.03252647      -4.98428370       3.12077274       1.34866432
O        0.74131087      10.30246344       6.78688109       3.26763697       0.65934919      -1.25930120
O        2.11514451       9.37113522       3.81810456      -0.60713913       0.16601282      -0.06043013
O        1.38992691       2.24972454       6.29283638       0.97424761       0.28228576       0.84912691
O        7.76551401       2.14046036       7.30584145       2.13666006       3.72006213      -1.81478726
O        1.39371809       9.43605114       9.32446219      -0.33487185       2.83815736       2.10956385
O        0.38358849       6.92038836       2.54939137       0.98702246       1.62521092      -1.48051526
O        6.97022878      10.82154576       5.44720834      -1.69772479       0.08844443      -1.16895027
O        2.99411294       2.03204613      10.33204108      -1.79637228       1.79971212       0.03178680
O        4.62077410       3.56783518       7.11456031      -3.44375674       2.22932171      -2.62530000
O       10.77390150       1.64486884       3.94152476      -0.97355795      -4.73668212      -1.24837363
O       10.79216249       8.39072656      10.36682188      -2.99415607       0.16904480       0.44196648
O        8.85985206       9.28797008       5.86423663      -1.20109482      -3.86944419       2.31012636
O        8.19013720       3.27900527       9.50023197      -1.78920299       1.74390229      -2.10674985
O        3.91512650       0.40394456       4.40305315      -1.37278576      -2.12753849       3.35709314
O        6.58097962       7.15524313       6.20817763       0.98483729      -2.15720683       0.15780995
O        8.34329278       2.17375010       3.74903947      -2.27724040       2.87825653       0.28408580
O        9.27693678       9.39276931       3.73600373      -1.66226143       1.76928257      -1.37847644
O        1.47560910       6.13598426       5.05447325       1.99656400      -0.19077210      -0.56220507
O        5.64751812       8.12808310      10.40734974       3.62549079       0.63784815      -0.81973932
O        4.65624188       0.46033689       2.38575541       2.10735331       1.99337171      -3.73934221
O        4.98490255       8.66004867       4.28900302      -0.81622961       1.41732656      -0.56383642
O        5.59030651       2.48736359       4.57872796      -1.11142637      -0.76347231      -2.05118206
O        0.52886405       2.18895845       9.09201773       0.10713902      -0.69163313      -0.10584852
O        9.87452569       4.63244285      11.05716016       0.75313313      -0.39128796       1.52565424
O        6.80511687       0.59414951       8.12167103      -4.49333572      -5.65186523       1.58315911
O        8.99363036       6.70406317       8.55243116       0.22446572      -0.80327150       0.41034616
O        7.53468268       3.78448526       1.22817210      -3.27840293       3.49774840       2.06712319
O        1.61668772       4.72890454       0.85663068       2.39829583      -0.72269072      -1.21522743
O        6.64021800       9.95370117       2.40865307      -1.16358595      -1.55720988       0.55475260
O       10.07740939       6.66342267       5.51853511      -0.82401039       2.97216862       1.11796353
O        2.47199307       0.85235945       1.41678680       2.55121553       0.71588313       0.49237458
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.08564262 stress="0.0527265139331635 0.0022751599559478483 -0.005621977835066909 0.0022751599559478483 0.03550935721530658 -0.011896776698990016 -0.005621977835066909 -0.011896776698990016 0.02149379541738973" free_energy=-2698.08564262 pbc="T T T" config_type=melt 
Hf       0.65079864       7.77586599       4.54811544      -0.54471394      -3.62191512      -0.97022570
Hf       9.15137373       0.30514244       3.86122722      -2.30383046      -1.61569582       1.63317391
Hf       8.41683248       2.66190001       0.08948069       1.21166442       2.71284855       2.13306015
Hf       7.55681182      11.03029738       1.01369018       0.87376396      -4.17946398      -0.48106593
Hf       3.94866115       9.96835104       2.80834706      -2.92371976       1.03002910      -0.62063328
Hf       5.94918973       5.27182765       6.21994591      -0.59539621      -0.79907156       1.89974544
Hf       1.05021772       8.38982497       0.59621515      -0.47126793       1.07305865      -1.13955007
Hf       6.58977768       4.89059259      10.56175802       0.46778650       1.40318624      -1.00805173
Hf       6.77492376       7.61128857       1.23658284       4.16958144      -1.49023326      -3.32813891
Hf       6.08423959       2.75831404       8.23304983      -2.39616671       1.21132511       0.44497130
Hf       7.22392168       8.89880390       3.76623826       1.50127758       1.90417340       3.33247128
Hf      10.89943256      10.97257783      10.10637202       2.35271878      -1.09416400      -0.64367341
Hf       1.50359439       4.08540012       4.80366705       1.88673994       2.38806457      -2.52990264
Hf       8.37018622      10.96806257       7.15787591       0.51822415      -2.32611118      -0.80297936
Hf       0.46742996       1.14489722       2.13315814       6.04426045      -2.92353979      -1.13670044
Hf      10.85787815       4.78304584       1.68467761      -1.07170892       0.07598858       3.37106710
Hf       9.36771081       3.35562694       5.20452675      -1.46751384       0.30701027       1.13861003
Hf       8.60334566       7.52204769       6.79801003       1.09851415      -2.50135367      -1.56813011
Hf       1.09937636       0.54596932       5.38149947       3.52223880       1.70087217       0.17725557
Hf       4.52530275       6.66798892       4.03760302      -8.15177738       3.32054215      -2.84768813
Hf       3.82578232       2.20259733       3.35090974      -3.16903795       1.08041718      -3.07482957
Hf       3.90645051       7.59943976      10.71749573       3.29053154       0.04540778      11.56226441
Hf       2.87612813       6.10092911       7.33157406      -0.64323717      -1.95480860      -0.81839090
Hf       2.31471165       9.16107671       7.85432993       0.98546105       5.29113173       2.48136463
Hf       6.33473623       9.69972814       9.30104326      -2.99150840       1.12322366       0.64898804
Hf       2.97071100       3.99056211      10.95816888       0.58148962       3.83259995      -0.19700684
Hf       6.70217091       3.48808289       3.27907491      -1.39839035       1.18032671      -0.53843925
Hf       4.81613254      11.03659960       6.24219323      -1.01261062      -0.14568771       2.61835945
Hf       2.41648500       3.03041833       7.75875628       2.18757337      -1.40145521       3.04784382
Hf       8.83043492       8.01230245       9.74969329      -0.15750235      -2.13491420       5.16057838
Hf       4.62267268       1.41890010       0.40787158      -1.67477875       1.01294545      -0.46013894
Hf       9.80162989       2.52875761       8.31783487       1.82006766      -1.40359508       1.67291611
O        1.62899927       4.53029363       6.70108739       1.13661801       1.96026769       2.42884897
O        0.66884448      10.44804789       0.82641014      -0.85691299       1.34324184       0.78903945
O        7.59609155       4.28223218       5.13947099       0.94454399      -0.36824972      -0.46181704
O        3.64914327       7.09353736       9.16648301      -2.26367734      -1.05627544     -12.62311315
O        4.73394707       4.99462374      10.75419521      -1.89623558       3.97657487       0.90153268
O        5.27022386       3.00861708       9.95895241       1.22251260      -3.21144079      -1.21547686
O        3.39167775       8.89025332       1.29201205      -1.69901616       1.31024684      -0.79215058
O       10.82616932       2.65627878       1.68475336      -1.66710881       2.81723805      -1.08164908
O        5.85822776       5.61719062       4.21035426       3.66377908      -4.92662237      -0.60382762
O        1.73201320       2.21576425       3.77105487       0.60963844       0.35505218      -0.52832137
O        2.03999247       6.87648163      10.97108455      -0.36952481       1.68703814       1.47363662
O        9.35739338       0.23415444       1.90377555      -0.90659861       1.78933490      -1.13808327
O        5.26574069      10.90611043      10.56565449       0.22154426      -0.57009128       0.58148386
O        6.72223975       1.62966837       0.85794813       2.57302033       1.80203620      -1.51314937
O        9.61753356       0.72962579       5.81102190       0.16179545       0.58415162       0.05109376
O        7.31554898       7.21405854       3.13626720       0.25558983      -0.29455458      -0.00962450
O       10.78434500       4.29835589       3.85770396      -1.21463507      -1.52836869       1.27385923
O       10.09787131       0.10986864       8.39205300      -3.67405752      -0.58861906      -2.98739531
O        9.54460100       1.28109415      10.41557077      -0.26627231       2.94915709       1.02643130
O        2.12248639       7.81852870       6.68455126      -1.95337778       0.21593860       1.59984236
O        3.14481023       4.73843434       3.75125517       0.32984872      -1.12751085       1.20426164
O        8.21643062      10.36850176      10.43231083      -1.85282911      -1.29879131      -0.70035475
O        7.67671054       8.99266024       8.09032720       1.79255231      -0.25106033       1.84117518
O        8.57022465       8.26065658       0.68338073      -0.01302151       2.07651327       0.57474018
O        6.10889011       4.81464526       8.13907520       2.10699410      -1.45197558       1.36830236
O        4.55622694       9.39677985       7.65888407      -1.30377910       2.15508501      -0.25973924
O        5.02643220       7.10588611       1.68854576      -2.71706231      -1.69382411       1.17367276
O        3.93658597       1.30513898       7.48927944       1.94158096       0.00924534      -0.24598797
O       10.42521998       3.58872318       6.92348310       1.63693339       1.00861623      -2.03398831
O        7.90360053       6.35845240      10.88010437      -1.25384835      -1.68870836      -1.50543323
O        2.76946275       4.81902290       8.93543319      -1.08448721      -2.85256834       0.93759814
O        4.69427447       3.46434440       1.70109967      -1.95237102      -3.83293809       1.70261457
O        4.15969701       6.80329337       6.04347259       3.05251370      -2.58239633      -1.50958494
O        0.95835916      10.33741062       6.75045052       2.05347476      -0.68926584       0.06723343
O        2.05217183       9.45602911       3.80553043      -1.17130518      -0.13303545       0.09029698
O        1.90124873       2.43831591       6.05167595      -2.07725052      -4.18087855      -1.66423327
O        8.41537186       2.59187791       6.98190331      -3.72735070      -2.57208785       0.72171954
O        1.47283492       9.58208911       9.70089197       1.77895942      -0.45041291      -1.48630250
O        0.43192163       6.64454933       2.92339429      -0.35418836       1.84487475      -1.80139422
O        6.63786690      10.67283614       5.57608072       0.97314398       0.89832440      -0.11235814
O        2.64723592       2.21428441      10.62594307       2.21183313      -0.95068423      -0.27077623
O        4.35952195       3.82276855       6.84859131       0.16521880       0.15270217       0.24066798
O       10.88970282       1.06657146       3.95475267       0.27393448      -1.10806973      -0.10265960
O       10.63526361       8.47711184      10.42657986       0.04532121       0.38361827      -0.02226884
O        8.80712040       9.26432678       6.06773235      -0.14626378       3.13177998       0.01811869
O        7.92806633       3.53574359       9.49400084       0.37888181      -2.21442430       0.01822388
O        3.46522011       0.29909436       4.90955668      -0.29963256       0.05652835      -1.19121743
O        6.68368255       6.96367464       6.60009833       1.96636149       0.42266025      -0.80419563
O        8.16647746       2.19403020       3.71551715       0.89539568       0.04061444      -0.12031645
O        9.18661226       9.42693164       3.51728467      -2.36179648       1.41273242       0.73999975
O        1.74113003       6.30768885       5.17394156      -1.13315712      -0.36725240      -1.74044697
O        6.15447473       7.76670450      10.28662463      -2.25663053       3.54904574      -0.52813739
O        5.12143015       0.59886993       2.11947673      -1.71631389      -1.44209821       2.93155167
O        4.89829923       8.85235624       4.04653525       1.53147142      -1.37971402       0.52110342
O        5.43118749       2.43404568       4.36560391       1.67669597       0.78897501      -0.15143646
O        0.75515213       1.74528986       8.86127803      -1.01020860       1.71954167      -0.98019463
O        9.37927838       4.33488421       0.52621094       0.73813190      -0.79144310      -0.62625238
O        6.78779401       0.39164635       8.53922892       0.64401374       1.86223484      -3.02142698
O        9.46790114       6.64944758       8.44477967      -1.23993763       2.18535440      -0.51816595
O        7.03498464       4.19881501       1.26801642       0.59854523      -1.25395773       1.14398922
O        1.36707946       4.50878706       0.96074936       2.57611114      -0.30320472      -1.65278037
O        6.50744337       9.55530874       1.98684127       0.48930493       0.21174624       0.78272309
O        9.85827058       7.09225778       5.30509106       1.39167872       0.39868389       0.64036189
O        2.71323548       1.17004113       1.84905965       0.86217529      -1.03977254       0.00301305
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.61612673 stress="0.04102300248095095 -0.0005971847470363487 0.01092080662197115 -0.0005971847470363487 0.031210794965308736 -0.006107877423098146 0.01092080662197115 -0.006107877423098146 0.038021095308195876" free_energy=-2694.61612673 pbc="T T T" config_type=melt 
Hf       0.51173167       7.45270581       4.16759814       1.59984256       2.42775237      -0.01155875
Hf       9.08006696       0.31642000       3.98853068      -4.32390445       1.15186010      -1.70103580
Hf       8.48874106       2.58942807       0.35757199       4.24749212      -0.90354443       1.74319481
Hf       7.90550511      10.61100152       1.13859589      -2.75057655       0.43920776      -1.56392487
Hf       3.82934157      10.09939491       2.84332334       3.27948051       0.62669830       2.45815943
Hf       6.05769249       5.22600500       6.14818406       1.63244895       2.33712368      -1.01426824
Hf       1.13368065       8.71560272       0.40876395      -2.25859352      -3.90598146       0.72214781
Hf       6.55751537       4.95320217      10.29166050      -2.29853025      -0.07188848      -3.60147011
Hf       6.61654971       6.90579758       1.26235565       1.73051134       5.84370026       3.90255902
Hf       6.26503580       2.41258387       8.42526255      -0.27775722       1.52915182      -0.79463427
Hf       7.11575480       8.75326988       3.61074636      -0.58450231       1.58765896       1.52321799
Hf      10.83584764      10.84634434      10.02520010      -1.90146326       3.48880722      -0.78612231
Hf       1.62984298       4.15199470       4.54705535      -5.54083919      -1.20569269       3.79982355
Hf       8.28082171       0.23967415       7.16826210      -2.88616954      -6.01616435      -3.21341528
Hf       0.36157365       1.21616268       2.08173337       0.08302565       5.06077223      -0.22669224
Hf      10.55076536       4.74114988       2.02548988       1.72359595       5.42836460       1.88090142
Hf       9.15001241       3.26305895       5.51165186       0.32637210       2.02174962      -3.81806829
Hf       9.03453588       7.80575176       6.67738233      -0.38332194       1.56209801      -0.22313745
Hf       1.22204993       0.39316540       5.21131126       2.76206244       2.46975226       0.39765936
Hf       4.04560745       6.65488342       3.92217902       1.99102141      -0.99784318       0.27179934
Hf       3.83718949       2.32808939       3.49391394      -2.96658806      -0.83679065       1.08028804
Hf       3.92172640       7.70080147      10.96726661       1.24145020      -1.64380382      -1.26774772
Hf       3.23675098       6.08453039       7.18893995      -2.70455456       0.51419930       2.60056807
Hf       2.45467943       9.29661519       8.23664840       2.99675342      -3.31267011      -5.99601978
Hf       6.26016921      10.05085295       9.41885601       0.83470369      -2.09016797       1.66952214
Hf       2.97755826       4.12755289       0.03648755      -2.72491743       0.96841434       0.97385290
Hf       6.72986941       3.50807820       3.04088282      -1.56442282       1.37235112       2.63915361
Hf       4.51392678       0.06403233       6.43194900      -0.76836676       2.68073856       0.12092301
Hf       2.40055901       2.76919062       7.80462469       0.34436779       2.64458880      -0.72382138
Hf       8.79246619       7.81137743       9.85320617       1.15958844      -0.51684544      -3.68912512
Hf       4.72928452       1.46022470       0.63750932      -0.06479778       2.70873447       0.27067048
Hf      10.04368591       2.36364037       8.23747001       2.06589067       3.27834207       4.24600783
O        1.90840100       4.53750788       6.59498860       0.49675179      -0.69733935       0.16849523
O        0.53510207      11.01851489       0.71823983       0.35514381      -3.72606708      -2.93369751
O        7.39385641       4.25601785       5.07129672       1.19044494      -0.60522538       0.29692714
O        3.51385593       7.87913850       8.96531551      -0.07927418       0.08493862      -0.17403961
O        4.70352593       5.88029869      10.07587501       0.79870803      -2.20729952       2.60195915
O        6.05934238       2.96057739      10.33598254      -1.01668370      -1.35122870       0.26950855
O        2.96872444       9.26546751       1.09993007      -0.03405383      -0.95703250      -0.82486692
O       10.32184350       3.11176819       1.56195806      -1.48507972      -6.62870808      -1.63412404
O        5.22707875       5.03852714       3.88564104       3.52875911       3.47010445       1.17485622
O        0.99112263       2.50687139       3.62823861      -0.82786208      -1.80366835      -1.71043018
O        2.17556416       6.85191675      10.89594195      -0.11784301       2.42110295       1.21947973
O        9.32337333       1.05824514       1.62354743      -1.52671629      -2.31707050      -1.03172375
O        5.67682142      11.09552564      11.10030660       0.59350456      -2.16503914      -2.24051999
O        6.86042301       1.53267076       1.39683549       1.27051272       2.66500527      -0.96080545
O       10.07058623       1.24708643       5.33694839       0.95594921       0.94351873       1.92837677
O        7.96725854       7.23280103       2.98900454      -2.94934166      -1.75402833      -1.84252182
O       10.31181941       4.45368641       4.21347643       0.92884282       0.66407919      -1.20514960
O       10.00570319       0.50461506       7.84189742       0.15837317      -3.40505586       2.23749485
O       10.51707432       2.10936711      10.35261908      -0.40114697      -2.83290984      -1.20197477
O        1.68272338       7.27496946       7.01628390       0.78788160       2.05623338      -0.64821605
O        3.29849030       4.15929758       4.03872120       2.98294421      -2.57705350      -2.28802549
O        8.35826332      10.82093819      10.22180124       0.76293447       0.54586580       2.05811646
O        7.97931994       9.47298210       8.10971670       0.82534989      -1.90056872       0.19413342
O        7.91358463       8.37026697       0.25375221       0.41268950       0.62706914       2.70657360
O        6.28778574       4.37476773       8.12830525       1.21528849      -1.29411614       0.37344079
O        4.67509878      10.33080939       8.26728891      -5.41778803      -2.69027766      -0.15641864
O        4.62616429       6.99200837       2.13213415       0.84364391      -1.09511964      -6.22261268
O        4.41505190       2.17975176       7.27198957       0.97013189      -2.42092339       1.93615532
O       10.41859920       3.73446235       6.89620180      -1.28171421      -0.27327460       0.22707302
O        7.46335935       6.39803958       9.37086176       1.14892656      -0.64129670       2.27611910
O        1.94991820       3.75672789       9.57116543      -0.29951855       2.70007088      -3.21059730
O        4.54067004       3.41838158       1.52893057      -1.24158757      -3.31171476       1.07688145
O        4.44795588       6.89820513       5.98405094       1.15132969       0.67744371      -1.42912399
O        1.96129428      10.76732348       6.86213332       0.52605296      -1.03970980      -1.09673204
O        1.77602334       9.01698509       4.22567379      -2.54758193      -0.63148032      -0.51884227
O        2.34902116       2.12047339       5.45024954      -0.24973067      -1.44154628       0.96088335
O        8.14201521       2.20743337       7.19686963      -0.81868044       0.64232900      -0.71320543
O        1.55653399       9.91855061       9.61563476      -2.45299374       1.86345702       4.12498877
O       10.93140207       7.47284351       1.26984892       2.37555101       1.41739695       1.45712156
O        6.02823180      10.80477682       5.60316665       2.71591819      -0.40980498      -0.36663855
O        3.13843070       2.27944758      10.49461295       4.32064271      -3.42130606       2.79627695
O        4.40979955       4.58441761       6.65714733      -1.78133025      -1.08657814       0.95998918
O       10.69661150      11.04676098       3.24711984       5.43680054      -1.31457267       1.43862212
O       10.47511393       8.95032942      10.06069032       0.99538703       1.05587344       2.04103999
O        8.62395854       9.97896670       5.24779437      -0.48700586       0.46924335       2.05271783
O        8.42975437       2.86859154       9.59382329      -1.79555095       0.82821604      -1.47555072
O        3.60950411       0.01523434       4.58790622      -2.43440615       0.40930239       1.32328928
O        7.47965411       6.80150830       6.63164543      -1.41553539      -1.12836217      -0.71736046
O        8.31296017       2.44235767       3.68097505       0.12234139      -1.34612585       0.31511072
O        8.68470241       9.73888147       2.67001884      -1.01813096       1.03505579       0.66793771
O        2.11887015       6.17213770       3.95078788      -3.77028912       1.19515905       0.45950913
O        5.86815410       8.30130141      10.18140388      -2.44299092      -0.11377522       1.27305432
O        5.51291433       0.15950012       2.99462054      -3.14053200      -0.01808002      -2.53893881
O        4.83133922       8.54349805       3.71055536      -0.90665823       0.87743160       3.31011894
O        5.49081362       2.68192152       4.22860692       1.44400436      -1.47314136      -0.22391283
O        0.83931415       1.72368032       7.77498317       0.95576967       0.71984601       0.57822519
O        8.91666536       5.15704766       1.06191314      -1.40588877      -1.10688533      -1.46887474
O        6.44793664       0.29011025       8.06157083       3.10638658       6.30528064      -1.00117448
O       10.12940852       7.38116700       8.18047866      -2.05357939      -0.05779129      -0.37727973
O        6.36088636       5.05190522       1.35328941       1.17574086      -2.04109593      -1.61536016
O        1.38831179       4.35170801       1.44271723       1.76540592       0.45040516      -1.09648742
O        6.20492072       9.03926951       1.99033499       1.49593863       0.30131472      -2.49263165
O        9.74885746       7.49608816       4.83293657       3.00653495       0.12003954       0.67036758
O        2.63759382       0.83119532       2.41672770       0.55960775       0.09881708      -1.42641358
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.37536382 stress="0.03581877546767907 0.007205907444982736 -0.008751081103030411 0.007205907444982736 0.04378380220962965 0.010967809511054876 -0.008751081103030411 0.010967809511054876 0.0330361448999119" free_energy=-2695.37536382 pbc="T T T" config_type=melt 
Hf       0.30924895       8.09450180       4.67171592       2.73828926       2.58532045      -1.48747399
Hf       9.43249367       0.43951320       2.52987757       2.59698467      -1.84929033      -3.71607622
Hf       9.75726831       3.35560461      11.03285530      -2.72112582       3.45061341      -0.40235841
Hf       6.09501432      10.07400342       0.73770419       1.82182373      -1.22756150      -1.71166850
Hf       2.99246860      10.42626196       3.29337457      -3.03768723      -1.59232575       1.63272104
Hf       6.69064689       3.57848117       6.41879518       3.03641394      -2.27711380       0.93614573
Hf       0.17534104       8.61412627       0.69152855       1.59831256       0.93851851       6.21450140
Hf       4.86977468       5.21355317      10.13956223      -1.67494654      -0.79470688      -2.43959658
Hf       7.15617015       6.91482323       0.91444165       0.31524672      -1.22730810       3.28412613
Hf       7.43802828       1.70145499       8.75690977       0.51192315       3.68284986       0.67855511
Hf       6.49477639       9.53284149       4.24136243      -1.71709416      -2.49980535      -0.27927170
Hf       9.72660580       0.12470878       9.87892400       1.63568986       0.07515570       4.80989111
Hf       2.08148623       5.01398048       4.18926166       2.13178648       2.35323450       1.89775609
Hf       8.30211569      11.04867112       6.13605957       2.82596273       4.81167718       0.25504184
Hf       1.17217164       1.77643476       1.22548323      -0.44784582      -0.75542836       0.04891130
Hf      10.19765033       6.03241107       2.71700277       0.69964331       0.41712490      -5.01963396
Hf       9.94436907       3.33395897       4.73220510       1.41933641      -1.75163767      -0.61336846
Hf      10.22170694       6.11581113       6.58292686       0.75096718       1.54383292       1.16614016
Hf       1.00523179       0.91167169       5.39984188       1.58179268      -2.60032257      -0.24937941
Hf       5.20040191       5.93146722       4.43330834       1.72181149       1.63504128      -1.34554468
Hf       4.53147223       1.90649686       3.48289374      -1.54423454       3.20685024       2.97712632
Hf       3.55167026       7.64801715       1.52933954      -4.00723475      -1.06273265      -0.36036037
Hf       2.96751351       6.13514576       7.29160633       0.66492964       1.01211548       0.97997538
Hf       1.65013407       9.71091872       8.64187542      -1.02287215      -1.46295518       3.39141135
Hf       4.55971855       8.56866128       8.93351050      -1.06299797      -1.32003779       5.16314653
Hf       1.61127842       4.71445482       0.12716062      -3.11188885      -2.50470844      -2.07684949
Hf       7.30703061       3.72200008       3.05491035      -1.85801342      -0.28862925       1.31339493
Hf       4.25376127       0.06707353       6.58905214       2.68628918      -0.04886665      -4.62109542
Hf       3.55024507       2.29129172       8.49360165       0.97884090       6.71424140      -1.16233586
Hf       7.75124091       7.34727246       8.99003356      -0.07124994       3.08504721       0.66466299
Hf       5.79257975       2.52758178       0.26457348       1.19109985      -0.96706681      -1.94457545
Hf       0.16469649       2.38121782       8.48622890       2.55689985      -1.02719558      -0.95248290
O        1.34661065       5.83145150       6.25406726      -2.57066146      -2.00410543      -0.29617272
O       10.87435007      10.63014511       0.89042136      -1.63904079      -1.82655195      -0.92782994
O        8.47153560       4.11395233       5.41962536      -3.89523490       1.85052879       2.63943587
O        4.71668552       6.72680066       8.34996655       0.88661418      -0.23384837       1.41146415
O        2.63407300       6.11606893       0.46185827       7.03879641       4.78710409      -0.65502408
O        4.91283136       3.20002973       9.75835639      -0.64383062       0.57148672      -2.02092636
O        1.94898918       9.21598431       1.94579314       0.93362474      -1.52335474      -0.43182998
O        0.19760724       3.68104070       1.08771594       0.72346158      -0.35042886       2.51743960
O        6.45585277       2.51611385       4.55941876      -0.89833119       2.83063651      -1.27840715
O        0.79679362       3.46714957       4.04202809       0.74350959       1.14461037       0.67352841
O        0.58787961       6.50092889       1.19417416      -3.50139994      -0.46097104       0.86919396
O        9.66311374       1.77680686       0.75579624       0.01209386      -2.56560988       2.77741999
O        6.24120401       0.86023537      10.19175208      -3.35293360      -1.19294205      -0.27674455
O        7.58229662       2.65769642      10.72593290       0.37947901       2.57281221       1.21723493
O       10.43908633       0.05946552       5.41257228      -2.81737294       0.24474471       1.50495939
O       10.53604841       5.84441894       4.69443831      -0.86764647       0.46959963       0.62174988
O        8.96329530       4.49425948       3.21635493       4.63288882       0.10645256      -0.02667479
O        0.03256687      10.90747608       8.65746786      -0.77890809       0.58363682       0.66900949
O        0.73338497       1.39796700      10.49999126      -0.84800214       0.78079786      -0.59841272
O        2.16504457       7.76449935       8.02987412       1.68451389       0.33665573       0.06331611
O        4.01956706       4.01779377       4.02962947      -1.65616049      -2.39131990      -1.02102130
O        8.03515624      10.83432126       0.31713909      -1.32026252      -1.32509034       1.29154081
O        6.46261794       8.95487767       9.49026742       0.17025744      -1.14145847      -0.48346240
O        8.33855648       7.90820521      10.98391703       2.02351763       0.70498735      -1.23444471
O        7.54064768       3.78784325       8.28291923      -2.04019296      -1.64472013      -0.33919380
O        4.92134773       9.47017649       7.40634123      -1.44338606       3.23169186      -2.34141027
O        4.29138278       6.14075688       2.48841713      -1.16975762       2.32033165       1.44886335
O        4.93114645       2.20334274       7.01867210      -1.50325268      -2.15091344       2.03051465
O       10.37470135       2.93693220       6.86477366       1.17503127       0.56748833      -1.62919604
O        6.91223987       6.24856454      10.17696115      -4.05449030      -3.79493167       0.05637146
O        3.10867422       4.66211902       8.73047063       0.17670958      -0.45010647       0.25678025
O        5.21292050       4.45908404       0.68803117       1.62907152       0.66831054       0.36918911
O        3.52013882       6.19820519       5.34094849      -1.79620047       0.01100137       0.17346577
O        1.58232001      10.29417866       6.90794975       2.42749544       2.05206809      -2.69676245
O        4.49732523       9.62015269       4.48755095      -1.45215405       2.23995009      -1.00501799
O        2.75449055       0.82230496       9.06654915       0.34417332      -4.32889728      -0.17530555
O        7.74055260       1.84077165       6.79611444       0.27033397      -2.76812931      -0.11821258
O        2.92591212       9.14446194      10.58638132       1.27694707       0.44209947      -4.05791635
O        9.98667101       7.95296533       2.90446419       0.88899271      -0.62987666       1.07417842
O        6.06313522       0.32216807       5.59383200      -1.69947866      -1.73536893      -0.03226133
O        2.68010646       3.16044532       0.35686122      -0.32801767      -0.99996421       1.05946742
O        5.59627229       5.01855806       6.19637592      -1.24664598       2.30748368      -0.87765363
O        1.82520876       9.35691687       4.51421724      -2.91552412      -0.09091087       0.99349743
O        0.36698317       8.47332289      10.07882047      -0.34758712       0.64688990      -5.03820989
O        7.49361721       9.49776202       5.85942813       0.41400349      -3.76265789       1.87163723
O        9.52322172       2.18647084       9.34410450      -0.53774137      -1.84624170      -0.78538439
O        3.17194403       1.04395837       4.98473316       1.24201110      -2.10354057      -1.45470833
O        6.06696738       7.66838211       4.69919938       0.12883226      -0.89541617      -0.50787238
O        9.13807686       1.98955636       3.53220889      -1.67081778       2.35236832       1.48875602
O        8.35586790      10.34532241       3.54937292      -1.42248181       0.66130704       1.08049957
O        1.53035698       6.95116305       3.57614539      -0.81785058      -2.97705677       0.86280348
O        4.94027895       7.98964215       0.30705369       3.83063486      -0.43109670      -0.90823945
O        2.86559721       1.30857750       2.41072660      -0.14751692       2.09945818       0.68259605
O        4.17479350      10.69970414       1.89879977       7.50189238      -1.49057030      -3.60850572
O        5.98723765       2.25372020       2.20456644       0.04343559      -0.66001140      -0.65338924
O        1.86214394       1.82776401       6.84376781      -0.54814770       2.38403485       3.27878918
O        8.88851224       5.27484886       0.99069055      -0.33824309       0.81171193      -0.67967390
O        8.59686184       0.02663785       8.24775912      -1.11630285      -0.94399889       0.08458943
O        8.43501228       6.28950616       7.42368709       1.32751515       1.30677664       1.14236415
O        6.71781378       5.61409565       2.85856146       0.32041305      -1.58172028       0.15207058
O        0.51463837       3.89253440       9.70502625      -1.84703797       0.48550898      -1.82615743
O        6.67933778       8.69907648       2.15202649      -0.58268398       1.15129304      -1.84624575
O       10.75586110       8.10352378       6.63870928      -1.10607745      -3.58754473      -2.04350333
O        0.25081375       0.74370474       3.02448354       1.50827206       0.91159769       0.48160832
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.70697549 stress="0.05512061187480286 -0.004058153374347379 -0.0011883722464064556 -0.004058153374347379 0.06758003722831506 -0.003622205850876938 -0.0011883722464064556 -0.003622205850876938 0.037425554349968956" free_energy=-2689.70697549 pbc="T T T" config_type=melt 
Hf       0.35811603       8.68485924       4.66493786       2.68426256       2.11158643      -1.97136703
Hf       9.60369298       0.38397958       3.00526120       0.63934457       0.27594859      -2.45458361
Hf       8.58143700       3.60168928      10.13393790      -0.26786970       1.25661100       0.35407617
Hf       6.63848125       9.86848860       0.48470773      -1.69662921       2.14056704      -3.38083019
Hf       3.27967571      10.42275903       2.59761688      -2.22114874      -4.08506812       1.49490609
Hf       6.64569850       2.77231424       6.74936221      -4.69394079       7.01630209       2.00885735
Hf       0.84324273       8.91912943       0.44230093      -1.13701097      -0.86670613       4.35374115
Hf       5.07340935       5.20865148       9.98974687       0.90600737      -6.26690834      -2.59450964
Hf       7.21815627       6.27972433       1.62796017       1.55869532      -1.81204081       0.97709661
Hf       7.34304399       0.88835672       8.60896378       0.45757606      -1.26813454       0.89639509
Hf       6.43479160       9.05702412       3.84129012       3.65346170      -3.61785140      -2.51089050
Hf       9.58202602       0.41815802      10.56767748       3.93847521      -0.88192642       2.68972258
Hf       1.98096946       5.91379792       3.89731691       4.23852824      -2.22108906       0.35478696
Hf       8.47955169      10.35567828       5.83823190      -1.94363886       1.16024620      -2.43859161
Hf       1.08171672       2.39394700       1.47772095      -1.92947444      -1.16966449      -4.77859708
Hf      10.33483681       6.06880477       1.70566891      -1.81924937      -1.04877356      -0.20461985
Hf      10.57273378       3.63504777       4.38174006      -1.57663910       2.33418675       1.15605093
Hf       9.91214120       7.31503204       7.16500619       2.46135191      -4.42979325       4.22635456
Hf       1.27795542       0.64637801       5.96549293       1.18417258       0.61117021      -0.18659270
Hf       5.61351929       5.65626730       5.65801105       0.20084470      -1.73552706      -0.07739799
Hf       3.64445251       2.32958423       3.79360010       2.78622542       5.62598907       4.80721036
Hf       3.82408344       7.45101926       0.96957418      -3.38119835      -2.07002213       3.74310588
Hf       2.64093514       6.09832310       7.57867150       2.09156142      -2.28414371      -3.98679090
Hf       1.50565881       9.95270672       8.61057080      -0.95853847      -0.41027200      -2.46077254
Hf       4.16726758       8.51485420       9.27651437      -1.92314756      -1.31245151      -2.10890537
Hf       1.20868408       5.00105814      10.28256233      -0.43050941      -1.07384060       3.68113965
Hf       7.18832682       3.45929365       3.68163028       1.15924405       2.87249855      -4.10718855
Hf       4.96722370      10.45529068       5.73343123       0.73086496       3.01941879       6.68697004
Hf       3.32590645       1.80039496       9.04383443      -1.80149493       0.72799956      -2.51441072
Hf       7.71753664       7.18474325       9.17772646       1.23819855       1.07357314      -0.61593260
Hf       5.78681279       2.42036959       0.63598272       0.65396861       2.11831910      -0.18179460
Hf       0.18403812       3.08785509       7.97471837      -1.22493296       1.09132990      -2.07758856
O        1.05080541       4.99773436       7.75772229      -0.41677994      -1.63644300       2.72268560
O        0.44412599      10.90064226       1.43766992       1.77217712       0.58524262      -0.75631850
O        7.78961227       3.67384544       5.42551716       0.61709296       0.44851495      -0.53594840
O        5.26117777       6.83239629       9.13919737       0.68826129       3.20226644      -2.03561263
O        3.44670020       5.68691381      10.77102446      -1.80161249       2.40073410       1.36125228
O        4.27282366       2.75116821      10.28766739       2.61940087       0.99525956       3.65793868
O        2.47817078       8.91414465       1.65925291      -0.33732364      -1.13162150       0.50098066
O       10.42764672       4.85019379       0.02434251       0.57116500      -1.41544702      -1.34792965
O        4.93584710       3.58401198       5.59785565       2.48508739      -1.09377104      -1.84383265
O        0.46591924       5.02245242       3.11995667      -2.13103710       0.49902200      -0.93930037
O        0.15783079       6.92966837       0.39229535       5.63176308       2.95029055      -2.34739720
O       10.28442670       2.24207010       0.40318282       2.26825859      -1.36290809       0.51289623
O        5.94623883       0.54640406       0.20262945       0.53427839       0.09859675      -0.05207728
O        7.75122002       2.53370240       0.51259328       0.53070795      -4.03192152       0.59957976
O       10.14579326      10.90405123       4.71127411       2.93719262       0.39871402       2.92283304
O       10.72851593       4.95092482       5.74559116      -1.02710137       0.80392102      -1.35072361
O        8.56649512       4.66219322       2.33175639       1.21077123       0.55586823      -0.33467630
O        0.37203348       0.55513169       7.63851634      -0.24952695      -0.42277521       1.73165422
O        1.33163300       2.90540954       9.82627719      -0.69694940       0.13737027      -3.66486500
O        1.90341411       7.63514991       8.37316355       0.22011881       1.21649899       0.40126296
O        2.50099047       3.83764701       3.91745316       0.43863987      -0.36860905       0.54900560
O        9.29016679      10.84389805       1.22950332      -4.12436341      -1.28112888      -1.10788151
O        5.67013555       9.16184711      10.01282547       3.36481492       1.31734838       1.45285627
O        9.89496218       7.91653564       9.25259238      -3.20291884      -2.63665192      -4.69169432
O        6.82529278       2.76375844       9.10663339       1.27329323      -1.20131219      -1.19414643
O        4.22232336       8.99230569       7.48942651      -0.15730774       2.14025823      -1.77643017
O        3.55883364       5.93282177       2.62175723      -2.05060585       3.68275271      -1.29039851
O        5.68693836       1.03951808       7.69248981      -3.50063518      -0.11482851      -1.15999448
O        0.22907548       2.56024173       5.77399075       0.80601963      -2.85172673       2.43160445
O        7.68646227       5.48692592       9.83698216       0.83192692       2.06881018      -0.87895513
O        3.83156049       4.38038330       8.38707067      -1.22475359       2.90000615       0.96991048
O        6.58008859       4.20689342       0.07452703      -3.90636420       3.35822657       1.49082319
O        3.82124062       6.29074386       5.75151662      -2.34929405      -1.61243693       2.62652829
O        1.47149614       9.55221256       6.57094932      -0.93643694       2.89482538       0.13813082
O        4.69116340       9.86473608       4.01694216      -3.14904308      -0.10640617      -1.36864403
O        2.90498613      11.06238008       9.64681998      -0.82473548      -1.14617302      -1.55737306
O        7.83220301       1.34918934       6.49753580       3.54765586      -3.67740197       2.09210650
O        2.48128174       8.14714783      10.60050048       1.48435320       1.29677047      -0.87990511
O        0.12916306       8.12598725       2.72847882      -0.39486685      -1.89519097       1.72724301
O        6.73528293       0.04048022       4.61033382      -1.54038522      -1.88987223       0.82290124
O        1.89108991       4.08245022       0.72945118      -1.28250073      -0.71102011       1.32001793
O        6.35180607       4.86724175       7.44587965      -0.26927566       0.36446759      -1.88758947
O        1.54460676      10.11413009       3.75207423       0.44773048      -0.05529394       2.82386840
O        0.08588989       9.86618249       9.96749988       0.41468038       1.78052598      -0.70837965
O        6.85603748       9.76568660       6.74356171      -0.18358758      -0.20778223      -0.99373743
O        9.18526149       1.77846852       9.19133979      -0.04485364      -0.56474359      -0.76380521
O        3.46107472       0.82820754       5.32364651       0.50901753      -0.81881390      -1.35165631
O        5.47719330       7.21508297       4.37380161       2.22387447       5.59290862       0.47788220
O        8.60307420       2.00503151       3.40381890       0.21061018       0.61396654       0.40020500
O        8.47193880       9.46674142       3.73805482      -0.70255373       1.26425589       3.24147317
O        1.46146228       7.10423644       5.49408653      -2.00779464       0.97852456      -1.85312473
O        5.67112821       7.17841459       0.67548359       1.49544410      -1.40393725      -0.32255010
O        3.12767386       1.17422595       2.43496093      -1.46411169       2.38145189      -3.42418402
O        4.71913714       9.74979925       1.48540559       1.50812920      -0.99053539      -1.27989510
O        5.29115495       3.24252927       2.71409530       0.51103062      -2.88474425      -0.44800006
O        2.45587592       1.96327461       7.27442287      -1.44407501      -0.56898007       0.11530341
O        8.96186178       7.11016079       0.68830363      -4.53226166      -0.91975684       2.51576644
O        8.11662305      10.29176924       9.62611935      -0.28568122       2.19326412       1.26453508
O        8.09261543       7.20341588       7.14444563      -1.44827530      -0.77456414       2.18490449
O        6.89947026       5.76256791       3.56292138      -0.22923978      -2.44488238      -0.79847220
O        9.24932903       4.16511386       8.20208365       3.85090130      -1.94289140       1.14799063
O        7.07750861       8.93959913       1.98301322      -0.00821717      -3.03492721       2.44618595
O        9.79820071       8.69201562       5.97798897       0.51291364       2.32126772      -1.36752487
O        0.48526721       2.30801668       3.20352178      -1.17020205      -1.12396510       0.88364814
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.97665398 stress="0.034965209174022176 0.024571451567145478 0.0036618453695014745 0.024571451567145478 0.034923451212302205 0.005333839365183677 0.0036618453695014745 0.005333839365183677 0.04167818017258138" free_energy=-2687.97665398 pbc="T T T" config_type=melt 
Hf       0.45881151       7.94687081       4.44991311      -9.22647185       4.52458581       0.80782083
Hf       9.59427669       0.24067470       4.10751460       1.49048720      -2.83732235      -3.43603385
Hf       8.53213663       2.51094403       0.05117885      -3.30157425       4.00573802      -4.88011214
Hf       6.38507748      10.32248418       0.29127842      -1.35724007      -0.17035925      -2.47553572
Hf       3.69312320       0.89757563       3.26215825      -0.48575948      -4.05644883      -2.84178390
Hf       7.31293763       3.45735330       7.48950870      -1.56949117       0.90703752      -1.61458425
Hf       1.12225303       8.39795869       0.27084637       2.54941029      -3.25623444       3.22804333
Hf       4.78952712       5.24368897       9.65186973       0.75414782       1.26711566       1.74455898
Hf       6.93701346       4.99042581       1.23286420      -1.13664058      -2.59047078      -2.20818567
Hf       8.28654235      10.94875714       9.16596673       0.77561640      -0.70013125      -1.97323056
Hf       6.90508738       8.86162636       3.81602714      -3.71258950       0.15669658      -0.51223337
Hf      10.44850285      11.10048076       0.81684101      -3.26690400       1.69568307       3.80957348
Hf       1.49282222       5.93958117       2.84453360      -1.12356319       2.01905906      -4.83649236
Hf       9.78497247       9.63293152       6.56968285       0.83234675      -2.14907240       4.38862565
Hf       1.49797983       2.57186395       1.50530859      -3.19628980       0.17678813       1.23529033
Hf       9.71299647       6.25588687       1.35687265       1.27032277      -3.26744514       1.61850985
Hf       9.80455702       3.50901844       4.44299365       0.58818080       2.45499874       1.34474194
Hf       9.86640530       6.21401179       7.16765064      -1.05338108       0.46181426       4.26396515
Hf       1.41979457       0.58432802       5.33742168       1.77493185       1.04375416       0.82918611
Hf       5.41287273       6.25610213       6.01521472       0.84876418      -1.46975319       1.46227838
Hf       4.03808719       4.06682712       4.05305662      -3.14786027       2.50496610       3.24571347
Hf       4.17683315       7.56030376       1.06906629       2.00034196       1.29171326       2.80780292
Hf       1.82195873       6.52354042       6.62392746       0.87469105       0.41022071       4.54200916
Hf       1.55041226       0.31768568       9.41337463      -1.11300127       1.49660437      -2.06036468
Hf       3.79961797       9.16592597       8.47688681       1.28894097      -1.88585022      -1.69664425
Hf       0.87813337       5.06341414      10.12126403       0.50709589       2.49923769      -5.80112782
Hf       6.83022290       2.85596255       3.93543180      -0.60979874      -3.55555666       2.49993442
Hf       5.91186667      10.82047257       6.29563333       8.34335738       1.97541276      -1.75693439
Hf       3.19817035       3.37959690       7.95206829      -5.63116619      -2.05025395      -0.82408686
Hf       7.42284526       7.20020107       8.81867142       2.64159665      -2.46697435      -0.83907596
Hf       4.57341407       1.91072922      10.81008105       3.16194241      -2.33405295       0.60557176
Hf      11.05626457       2.63116419       7.40739821       1.04308343       0.43867631      -0.80238282
O        0.45338167       6.73702768       8.32130748       0.19854337      -1.64510512      -0.22241317
O       10.13644817       9.94959443       2.54473348      -1.21789160       3.25595395      -2.84744274
O        8.37908402       3.90014329       5.68713829       0.36551001      -3.58516764      -1.26161340
O        5.10555224       6.90540294       7.96776626       1.78911257      -0.54980605       0.69743752
O        2.82841933       5.88758692       9.61778026       1.72314082       1.80641031       3.00201102
O        3.75553752       3.60210203      10.12660624       0.76818128       0.54827903      -0.00761476
O        2.27327876       9.31237058       1.44648763       0.78288599      -1.34047116      -1.04121558
O        8.66530357       4.73153965       0.25906899       1.33340603      -2.81150164       2.17810698
O        5.84789344       4.02318407       5.14092551      -2.01705753       2.82444355       0.90715949
O       10.63929160       5.42433001       3.03462492      -1.00452636      -2.49470644       0.64558394
O       10.85395668       6.77527942       0.00655403       2.33079723       1.22405834      -2.96483489
O        0.49554410       1.64809342       0.18886017       0.48464496      -2.07840152      -3.10245000
O        6.22473908       0.74971595       9.88370284       0.48047744      -1.89523734       1.64442691
O        9.04281110       1.61016124       1.41946124       2.62033504      -1.65459066       4.21562598
O       11.07917368       9.85244209       4.59742270       0.89439322       3.25609636       3.60029471
O       11.09767603       3.77748283       5.74697603      -0.93717769       1.69184135      -5.17304221
O        7.86532369       4.07048545       3.09324461       0.77465766       2.20234850      -2.71458533
O       10.21827831      10.43193728       8.42906194      -0.83040733       0.51241268      -0.90442366
O        0.99643385       3.07615578       8.95943437       1.52835687      -2.19569930       3.36660569
O        3.15853730       8.00124893       6.69155025       0.29435162       1.47712745       2.99490176
O        2.08303671       4.26919599       2.66027433       3.04873384      -6.81224130       0.49387919
O        5.18438606       0.43621131       1.16079001      -0.16033307      -0.08197320       1.08008013
O        7.05158041       8.94425034       9.68397719       1.40512266       2.22624198      -0.10820242
O        8.99310909       6.13265948       9.13253504      -0.06143212       1.96933382      -0.31126892
O        7.98663227       2.35253154       8.82581291       0.03007972       0.63726992      -0.77847053
O        4.82186795      10.68295419       7.68683604      -5.97214461      -3.62255249       5.40014361
O        2.53545970       6.55967465       1.18178620      -1.52884260       0.43357268      -0.11215385
O        6.57261387       1.41387478       6.35964389      -0.23459123       3.56222717      -0.02179676
O       10.37146865       1.47090145       5.82299323      -0.23068189      -2.92220742      -3.63645931
O        6.87491426       5.17018470       9.92256249      -4.35427002       0.82357663      -1.22510000
O        1.87869073       4.87273802       7.97854565       1.88712361       0.25142497      -2.84289341
O        6.30797797       2.88081089       0.73530600       0.84383892       0.84173896      -0.72556113
O        3.56621705       5.47960093       6.08344419       0.72642392      -1.72260237      -1.62176265
O        1.40874572      10.96011834       7.15017994       0.75665221       1.37997628       1.43407399
O        5.91720022      10.67369751       4.44265166      -1.08371637      -2.48314939      -3.99493566
O        3.40342914       1.38128336       9.09237417      -2.53694254      -1.21819560       1.27837799
O        8.16786966      10.63144822       6.86820784      -2.80717962       1.04409009       1.72906792
O        2.36236480       9.72571366       9.71425438       1.76842079      -0.87083986      -1.45828421
O        0.27881626       7.52375712       2.32937519      -0.52070992       1.45272532      -0.31970231
O        8.38479777       9.87372740       4.50118338       0.92593058      -1.02876238       0.74579833
O        0.18351619       4.43701288       0.65687183       1.66591152      -1.99494795       0.70514602
O        5.11795087       3.42385930       7.80082463       2.05854711       2.30447352       0.60237098
O        2.85957523      10.66959233       4.34059596      -0.96191345       0.20741373       1.24278432
O        0.26282206       9.87173840      10.76376356      -2.09531722       3.37812605      -1.48834033
O        8.66408898       8.29798052       7.65703647       1.03841157      -0.96252927      -2.03264597
O        9.44155863       1.07018925      10.06155270       1.32204760      -0.19572803       1.31480630
O        2.82958117       2.09538191       4.49325115      -2.32483442      -0.65430770      -1.20362876
O        6.61094248       7.56654201       5.18237473      -0.81742195       1.16043220      -0.35532054
O        8.12600602       1.34171884       3.76873576      -0.38194006       2.20346599       0.71815120
O       10.02474492       6.63391134       5.26561906       1.55155468       1.07094982      -1.80387431
O        1.95370882       6.97070029       4.35970000       4.18600117      -1.97657608       3.27253299
O        5.16571087       5.73887407       0.72848573      -1.45922325       1.41354206      -2.14815538
O        3.06538528       1.57209200       1.09846189       0.98228565       0.81861474       0.65848216
O        4.95941309       8.92973443      10.81844613      -2.42830183      -1.27900954      -0.12538322
O        4.78767807       2.37560625       3.61335404       6.31927506       0.99424152      -2.49998815
O        1.73733219       2.66579804       6.41655904       2.13243930      -2.69012622       2.91835608
O        7.79136857       6.59567304       1.50503468       0.61326190       4.20670499       1.89179398
O        8.33214963      10.53374329       0.43050900      -0.15265152      -0.73222683      -0.95596589
O        7.77998739       5.70430654       6.99577100      -3.58064836      -0.03125010       1.07702578
O        4.41567792       5.74218752       3.33039639       0.38423817      -0.99765233       0.30679615
O       10.40333831       4.30328235       7.68452026      -3.32208279       2.84825690       2.36328751
O        5.12759208       8.26283974       2.72574584       1.90758886       0.84341140      -1.54508995
O        0.31776421       8.21343073       6.57346992       0.43938429      -0.39505276      -2.53115934
O        0.63161351       1.06062212       2.54598551      -0.15335426       1.51165903       1.72585296
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.32779882 stress="0.014186677114693296 -0.007966590577028098 -0.008594887455743857 -0.007966590577028098 0.06802106626395732 0.0001881538814674982 -0.008594887455743857 0.0001881538814674982 0.04232854423761169" free_energy=-2688.32779882 pbc="T T T" config_type=melt 
Hf      10.95322431       8.17345912       4.52186079      -1.01878562      -3.11509468      -2.80820582
Hf       9.56183278       0.11931170       3.96002057       1.88261949      -2.19187581      -0.02252248
Hf       8.55465475       2.42163772       0.03185200       0.03536763       4.68073761      -2.66811800
Hf       6.45583022      10.50585374       0.38056706      -0.35833190      -2.82869170      -3.45607538
Hf       3.70540887       0.64314298       2.83869922       0.46613257       3.91547085      -0.54972374
Hf       7.50453467       3.68103481       7.46718262      -1.21730877      -0.36106515       1.96358643
Hf       1.35658564       8.34122314       0.04715965      -1.45880226      -1.70066564       1.87762371
Hf       4.79051512       5.31823522       9.50789718      -0.26683865       3.49348493       2.60181157
Hf       6.83500330       4.95970510       1.18355838       0.89315205      -1.35491084       0.03112491
Hf       8.63235172      10.78312896       8.91373001       1.17480499      -4.12093149      13.01229732
Hf       6.89969330       8.46596813       3.51871841       3.24143415       2.30427015      -0.41138372
Hf      10.19926135      10.88757753       0.91513275       3.16761460      -0.30938439       1.48389414
Hf       1.36147944       5.88448440       2.63748430      -1.08607678      -1.59520311       3.86928347
Hf       9.78784895       9.59927490       6.75844162       1.17687966      -4.71383433      -0.51606265
Hf       1.25494813       2.67084201       1.51287728       0.54496439      -0.33324307       1.89739386
Hf       9.81013126       6.34981274       1.29784987       0.57962728      -1.89192766       0.37387499
Hf       9.73325680       3.40474715       4.23042820       4.34803913       3.52014918       2.12474345
Hf       9.96762028       6.10435308       7.29663998      -3.60766083      -3.95617744      -6.07202690
Hf       1.75485488       0.39130824       5.32322454      -1.80661865       4.41968926       0.41000056
Hf       5.28547586       6.44448824       6.16269498       0.64273706      -3.66716498      -0.09744010
Hf       3.78176462       4.30731788       4.35944053       0.47447272      -0.34657857      -3.56802917
Hf       4.25063776       7.88914160       1.36893872      -3.67038546      -2.48873877      -1.27851364
Hf       1.74095220       6.59766248       6.52989285      -4.53324699      -4.90192611      -1.93968694
Hf       1.61190099       0.38032592       9.55659920       1.94806047      -0.48462548      -1.71121636
Hf       3.87639369       8.99142721       8.43912890      -0.81570038       0.40764956      -0.56490271
Hf       0.87359256       5.07221863       9.78835589      -2.69607861      -1.03040368      -0.77098409
Hf       6.81804965       2.96662326       4.35972166      -1.54617527       1.77994253      -2.68623355
Hf       6.22087027      10.97929103       6.31369128      -0.49999018       1.93176845      -1.24631087
Hf       2.94634638       3.20568961       7.95785091       2.73135115       1.55204922       1.60829384
Hf       7.48979327       7.16298753       8.83264185      -0.16270282       2.09211840       0.51131599
Hf       4.66396452       1.96857706      10.70162127      -0.39232984       0.94381720       1.20419494
Hf       0.09173793       2.71578074       7.53489849      -3.90013593       2.34544050      -4.95070840
O        0.43704525       6.29100499       8.08671852       4.94977336       2.07081565       1.10029228
O       10.19302288       9.81743848       2.67215668      -1.43489459       3.74139568       0.25235541
O        8.34015939       3.95871167       5.67908455       1.60149165      -0.88378083      -2.10224748
O        5.02397502       7.24493597       8.14539730       0.98009905      -0.82998719      -2.29895425
O        2.41391342       5.91545503      10.18661503       5.19707583       1.25863727      -2.08893704
O        3.82893348       3.62357517       9.85780996       0.06958121      -1.19019652       1.41321662
O        2.46188535       9.17526706       1.70729559       3.07805764      -2.11774550      -2.28165973
O        8.94037609       4.37853825       0.58598913      -1.57584369       1.10801569      -0.70254308
O        5.77010450       4.47738702       5.23358469      -1.94888054       2.09490055       0.24026809
O       10.39042764       4.71792422       2.67603727       1.25267821       0.33040805       1.08951293
O       11.07894697       6.54471999      10.80881958      -2.18305758       1.51296971       0.01455846
O        1.24359849       0.67758689       0.68850934      -2.18103203       0.55435770      -2.68936807
O        6.06513144       0.65712852       9.99638098       2.04380891      -0.69660119       2.68185895
O        9.59886004       1.80537096       1.52434799       1.18918236      -1.75342014      -0.11680793
O       10.88059054      10.47137307       5.12624309       2.81440669      -1.45351989       1.59134659
O        0.34966941       3.77398589       5.91364952      -1.46642450      -0.18414051      -1.87223150
O        7.58731693       4.23624558       2.89021608      -0.39297019       0.04391786       0.29659686
O       10.08785145       9.41048671       8.79065713      -2.24724462       3.31343036      -3.01453643
O        1.01259077       2.95956040       9.16861374       3.83847286      -1.51531177       4.82332105
O        2.86087557       7.91655963       6.92656807       4.14737897       3.70174100       1.97692523
O        2.32530466       4.12579325       2.78919048      -0.33443566      -0.26133748       0.43313906
O        5.11212293      11.03880198       1.61166629      -0.47249288       2.91141674       0.13670165
O        7.43832185       8.97294351       9.75896218      -0.69214278       2.68310785      -0.39929443
O        9.32186628       6.87154761       8.79595680      -2.24777158       1.01069412       4.78314001
O        7.94628212       3.01532283       9.18963092      -1.04587294      -1.82544286      -1.14314741
O        4.94934658      10.72971042       7.71592518      -0.28811523      -3.17992818      -0.90464454
O        1.70508689       6.73446321       1.12108065       3.73089722       1.06655799       0.68874572
O        6.37855655       2.06821312       6.02876629       0.12570972      -3.31137406       2.23174823
O       10.25801466       1.70288396       6.14901401      -1.38034917      -2.66426311      -0.68447637
O        6.54363336       6.38765339      10.33880015      -0.60758616      -2.81898449       0.43515885
O        1.82203671       4.60143080       7.54749439       0.25700143       0.56516493       1.65200140
O        6.71822387       3.23406788       0.10371381      -3.41548158      -0.05222107       2.15072963
O        3.40086822       5.20780643       6.10164021       1.98809804       1.42119343      -0.91564986
O        1.40037786       0.00460013       7.63764474      -1.60919931      -4.68475609       1.09303779
O        5.59098773      10.01646225       4.76736021       1.13334131      -0.02847151      -0.64231839
O        3.79327454       0.96892040       9.33389148      -4.65363619       0.14568069       1.23622035
O        7.91837069      10.77541122       7.36901685      -2.66296590       0.02419736      -8.53485265
O        1.97848130       9.49064341       9.76001128       1.41194062       2.90132184      -2.62518599
O       10.67940138       7.61013907       2.52186004       1.87654598      -2.74337382       0.81823536
O        8.35176061       9.82995118       4.96390936       0.14698417       0.74474670      -1.68370485
O        0.77011178       4.31962776       0.50848443       0.49369314      -3.21921363       1.85397750
O        5.48868822       4.20097129       8.20053605      -1.52481614      -1.34374242      -1.31798096
O        2.80387778      10.60832641       4.05672128      -0.80986436      -1.73380950       1.24163510
O       10.78626391       9.14967897       0.31716130      -0.17888892       1.24929936      -0.79714233
O        8.73974697       7.63631685       6.51889920       1.01692596       3.15370877       0.35237919
O        9.59180574       0.96646911       9.90411789       1.82578463       1.70271622       1.98438554
O        2.91274608       2.02698460       4.36421971       1.01763739      -1.41956712       1.15279133
O        6.46994727       7.38698371       4.88156850      -1.91792245      -2.06107717       1.91213257
O        8.67458902       1.75163318       3.92562698      -3.38059012       3.11420668       0.17194003
O       10.68377481       5.97271473       5.20558995      -0.27800971       3.12607142       1.30502615
O        1.40358234       7.23443571       4.21719819       2.62564001       0.16387302       1.29204659
O        4.94243178       5.76392790       1.17488851       0.83151033       1.49333577      -0.63040908
O        3.33290355       2.01859963       1.25877230      -0.29841237      -0.60768153      -0.49217431
O        4.09267402       8.29230998      10.14988966       1.11387590      -0.06475699       4.28361283
O        5.28360237       2.73306317       3.11243674      -0.40111910      -0.64288086       1.75980897
O        1.99459934       1.81298230       7.31975946       1.24440585       2.20925799      -3.97282358
O        8.35388846       7.28786059       2.21435494      -4.40149233       0.41919698       0.50430110
O        8.30881967      10.60719657       0.62495819      -1.15340710       1.01578499       0.52597391
O        7.10726420       5.62008898       7.61261024       0.71663018       1.62927020      -2.10084023
O        3.85571396       6.25033051       3.59120324       0.05445098      -1.23031428       0.75289662
O        9.89016745       4.01291351       8.57452532       1.36934609       1.83625277      -3.30365403
O        5.77977493       8.92780041       1.85823069       0.82193052      -2.33936376       0.61669483
O        0.27386647       8.32715064       6.57946813      -0.85902102       0.42926667      -1.66870342
O        0.61275839       1.53807550       3.27108670      -1.19050382       0.11620647       0.48428052
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.46840912 stress="0.04541063757606917 0.015388646607319163 0.009469425257512784 0.015388646607319163 0.05929440257501978 0.0012888649248725826 0.009469425257512784 0.0012888649248725826 0.05227749235797612" free_energy=-2685.47757742 pbc="T T T" config_type=melt 
Hf      10.54436784       8.24406325       4.40338981       3.68921964      -3.28002502       0.74574175
Hf       9.58235091       0.13787992       3.93521999       0.83861669       3.40301456       2.47158595
Hf       8.51972579       2.48625085      11.00163387      -0.88109787      -2.06202794       0.51843427
Hf       6.46303791      10.35284289       0.34651913       2.00994605       0.56087299      -0.49898726
Hf       3.72180559       0.55617379       2.57574110      -1.00303308       0.84907889       1.98351333
Hf       7.51321609       3.80541336       7.50086434      -1.13867380       2.46066862      -0.19572375
Hf       1.48317545       8.25745665      11.02698371       0.36918266      -2.80795044       3.27822274
Hf       4.78251047       5.60162517       9.58895347       1.29035847      -1.79367685       0.76691803
Hf       6.70260421       4.93779067       1.13661833      -1.09641918       1.22165566       1.84689046
Hf       8.74726656      10.71761236       9.19756115       0.14062061       0.44466863      -2.02409619
Hf       6.95046984       8.32786340       3.38120614       2.33485273       0.88309782       1.81957900
Hf      10.19531578      10.83579021       0.97341478       2.29475103       0.80852020      -0.71867468
Hf       1.31182641       5.77739384       2.70647074       6.08063112      -0.14312151       1.77915639
Hf       9.84618574       9.44722184       6.75102455       5.04521634       1.25836613       1.76937155
Hf       1.12431778       2.62357107       1.64556294      -1.40673500       0.61712715      -1.70368299
Hf       9.79938087       6.31693742       1.31572266      -1.78303264       0.21119055      -1.75162883
Hf       9.95460198       3.49148997       4.13344669      -2.65081257      -0.74187536      -1.14573176
Hf       9.87984691       6.01489249       7.27962513      -1.73806803       7.05792390      -0.61222568
Hf       1.92431055       0.46012541       5.39237771      -2.99469272      -3.26030149      -0.21607115
Hf       5.19728507       6.35189226       6.26645322       0.04156372       0.02911177      -0.86955531
Hf       3.62357883       4.43126747       4.38858077       1.81623669      -7.20007040       1.63409452
Hf       4.18918135       7.91090564       1.52498922       0.61418437      -1.14246715      -0.36558978
Hf       1.66978793       6.60047143       6.37336373       0.82497828       0.14571626      -0.00291820
Hf       1.64229015       0.39891080       9.49288732      -5.40588392      -1.51472115      -0.38181375
Hf       3.84472175       8.84451942       8.53848861       1.32770478      -1.97504670      -3.03321957
Hf       0.91440066       5.06913767       9.56713578      -0.04785829       3.41012325       1.48406827
Hf       6.72128351       3.14292908       4.58930553      -3.47151495       0.95587415      -3.84338100
Hf       6.40596104       0.02167474       6.17715858      -3.55855131      -3.11789395      -0.38800585
Hf       2.96037257       3.08926273       8.08665532       2.57825903       1.33532921       1.33033909
Hf       7.42238197       7.29773217       8.92690949       2.06910644      -0.72902481       1.42086681
Hf       4.74903713       1.99339908      10.77013043       0.80843291      -0.30064425       2.29604865
Hf       0.08071107       2.80566496       7.39299526      -2.80096466      -2.66232261      -4.76642962
O        0.60856790       6.73018153       8.17211369      -0.55727772      -3.62750445       1.12337588
O       10.10490340       9.89937314       2.62734203       0.24348939       1.04407792       0.62942439
O        8.67745850       4.11720546       5.63905451      -3.07973405      -1.38680559       1.90440607
O        5.51524222       7.07272222       8.21907662      -2.34486766       0.56797923      -0.61610727
O        3.05141896       6.12602337       9.15537139      -2.43582881      -0.48121959       1.06909788
O        3.89409921       3.51049572      10.06531600      -0.79512904       1.58410454      -2.57941692
O        3.03208799       9.39163058       1.07972883      -0.98826998       1.94300454       0.95480261
O        8.62292844       4.91190856       0.64064526       1.20634979      -1.65625041      -0.65386862
O        5.57117259       4.80528828       5.26151277       1.46926132      -1.82866109      -0.51740104
O       10.82431095       4.44385970       2.55073847       0.09512835       0.11713465      -1.04824530
O       10.97576221       6.64265341      10.69960961       2.62776411      -1.75178925       2.38461407
O        0.89129118       0.42824564       1.18402334       1.98693107       0.60205013      -0.91174804
O        6.77631263       1.14029277      10.38173255      -1.45406662      -0.94810693      -0.93370453
O       10.26313228       1.95822031       1.26861977      -1.82804843       1.64633294       1.74901053
O        0.10928561      10.12397223       5.07025040      -3.21670450       0.22514966      -0.87261152
O        0.09603361       3.84673530       5.35261736       3.19950499       0.46417544       5.46797373
O        7.25666526       4.39657343       2.97761346      -0.38147599      -1.13860647      -0.14701602
O       10.19242364       9.39765201       8.82768962      -4.86383418       2.66465465       0.42013466
O        1.51032569       2.50595181       9.63972713      -0.98033886      -1.08037142      -3.87496460
O        3.04885582       7.94405220       6.92069304       2.60884743       0.65606541       2.17269960
O        2.07647125       3.58497188       3.17866611      -0.28804623       1.86660520      -0.74517346
O        5.36108775       0.46416550       1.40979692      -1.54212191      -0.76553173       0.40017851
O        6.92076302       9.53834487       9.45946874       2.47686916       0.12735734       1.21630949
O        9.32594858       7.02079106       9.23311402      -3.77294363      -0.63827604      -2.56062809
O        7.95872740       2.85261934       9.12378109       1.00847226       1.45408904      -1.21914318
O        4.85633340      10.07379671       7.23737861       0.41959574       0.43905931       1.80071641
O        2.61478313       6.85308935       1.25349340      -4.55641187      -1.23304664       0.07325218
O        5.46306358       1.74665052       5.81956371       4.30194300      -0.20525403       1.59386294
O        9.84298604       1.31160726       6.49671086       2.65745409       3.11661062       1.89781126
O        6.76118748       5.95024049      10.19290992       0.03487970       1.23381867      -0.60442126
O        1.50096893       4.32094865       7.81010208       0.74486528      -0.58490520      -0.78349331
O        6.11804249       3.52591100      11.05253082       0.68953116      -0.81137817       1.56516991
O        3.45527711       5.28887083       6.31380569      -1.38574275       0.12503340      -0.76301495
O        0.69612024      10.67960198       7.88750770       3.00140076       3.41159775       0.61536834
O        6.11535217       9.82273749       4.79190721       0.35186250       1.41335111      -1.19860340
O        3.38082560       0.79647450       9.75421100       4.83572352       0.34076816      -1.18343380
O        8.28180250      10.68355477       6.90495953      -1.56128207      -0.51230843       3.48843215
O        2.24166302       9.25086707       9.64442367       0.22734202       2.76794117      -2.37132961
O       10.83398171       6.73050475       2.87215946      -0.23864371       3.23812037       0.93593765
O        8.59412575       9.68165064       4.38185380      -0.45999098      -2.04652172       1.29330384
O        1.03776345       4.14108835       0.22280558       0.14343121      -0.00653593       1.72297137
O        5.23473286       4.21846532       7.79502457       1.48601513       0.62129840       1.96018792
O        2.70931346      10.43696027       3.99334662       0.94893048       1.28499526      -2.20652879
O       11.02063084       8.87844850       0.72920771      -0.61514597       1.74035440      -1.19354944
O        9.10290131       7.77568527       6.31964229      -1.00797544       1.65264246      -0.63606185
O        9.91172445       1.25634855      10.28757354      -1.75005888      -3.11438133      -3.61006449
O        3.21232394       1.58066990       4.99074093       1.77745679       1.53817728      -3.75779292
O        6.01815173       7.18641258       4.53581545      -0.64028824       0.23888897       0.59348703
O        8.09408938       1.91352150       3.93859163       1.73896081      -1.88853146       0.35010030
O       10.81680446       6.35817260       5.69462534      -0.97175722      -3.02758772      -2.96477610
O        1.54807127       7.34518239       4.46014591      -1.09259371      -1.26219489      -3.01599490
O        5.20459762       6.21775464       1.26008219       1.07174621      -2.01306238       0.01435937
O        3.21515344       1.94970316       1.15251711      -0.44159371      -1.03854066       1.38079967
O        4.40421731       7.98416854      10.74739616       0.77932914       0.25999819      -3.96813093
O        4.84999153       2.82268981       3.72057145       1.32025560       1.04815018      -1.76149522
O        2.10443021       1.98369999       6.78923386      -1.98693563       0.94734085       3.41992883
O        8.43223210       7.17815068       2.67281991       0.20266787       0.43063263      -0.66623025
O        8.11143868       0.35465641       0.94446082       1.21383888      -2.31348806       0.30734797
O        7.59067459       5.90513315       7.19424217      -0.18481336      -1.25803789       2.47962764
O        3.50129480       6.02065534       3.68452753      -0.88283684       2.98678671      -3.01852573
O       10.12555382       4.41397204       8.10653055       1.04310962      -6.07222882       3.09261872
O        6.59183599       8.55889022       1.28175937      -1.28274003       2.43821582       2.09709028
O        0.56155743       8.10494574       6.41491348      -3.60499879       7.35056105      -0.27815004
O       10.91236278       1.83210611       4.18149948       1.08301586      -3.81716722      -2.13987102
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.11334845 stress="0.03157994223179717 -0.0035987937441759486 -0.004665014495260821 -0.0035987937441759486 0.04808714819564043 0.012178474780300578 -0.004665014495260821 0.012178474780300578 0.029075026514080567" free_energy=-2692.11334845 pbc="T T T" config_type=melt 
Hf      10.86446072       8.07453649       3.77430712       5.51780160      -2.90447250      -2.69591509
Hf       8.23803949      10.96855262       4.53059697      -4.65998230      -2.86515384      -0.97370952
Hf       8.45879231       2.92420458      10.57284819      -0.93473477      -2.93299572       2.19232919
Hf       7.62703052       9.74960199       1.10372102      -4.81130971       1.99762205       0.46364468
Hf       4.68961992       0.47892089       3.95518263       4.78080531       0.58514492      -1.92521496
Hf       7.04516345       3.65032765       6.93154996       4.13306954      -1.86720732       0.15206225
Hf       1.83454796       8.98507222       0.51616974       3.20021237      -2.04946107      -0.77741008
Hf       4.90781049       6.95971652      10.38833867       0.24086160       1.57256833      -8.06752365
Hf       6.48849316       4.99610735       0.75377892       1.00515389      -4.28930486      -0.93020669
Hf       8.20752427       0.70666182       8.42482058      -0.11059665       0.20769342       0.73405794
Hf       7.42644272       7.68329034       4.05582625       4.03801795       7.31101678      -0.59367953
Hf      10.79161857       0.05867790       1.70861904       0.93247110       4.58450758       0.30845650
Hf       1.03606424       5.98780579       1.27705217      -1.14985850       1.90830341      -0.24583232
Hf      10.10320730       9.19276809       6.50674683      -0.14283769       0.23570059       0.48914810
Hf       1.72001555       2.95371980       0.27915570      -1.29060374      -0.84421351       1.29643874
Hf       8.97815699       6.79173213       0.11375011       0.86508847      -0.50189744      -1.20040839
Hf       9.47977105       2.69007968       3.23001346      -0.82365614      -2.86790573      -4.60217610
Hf      10.25786038       5.63787147       6.96555779      -0.99561708      -0.00780884       1.24836075
Hf       2.41205004      10.22051012       6.06593817      -0.12088494       1.22750610      -2.79355832
Hf       5.04295977       6.27484696       6.80465913       1.41144948      -0.22483128       0.61612532
Hf       2.19860255       3.42328216       3.86710614      -0.36800523       0.37743377       0.06505229
Hf       4.07746467       6.20471079       2.61331506     -10.40956368       5.03775643       4.35053828
Hf       2.13968196       6.34092227       5.84068752      -3.36581415       1.30465804      -2.92021005
Hf      10.88203594      11.08225309       9.46381417       3.11511973      -1.13668759       0.18599212
Hf       4.28643344       9.70851375       9.87494888      -1.61622590       9.90775041      -2.75796302
Hf       1.44844620       5.97736440       8.90289276      -4.96576240      -1.71763471       1.54178891
Hf       6.18741136       3.64824557       3.74165894       3.46658449      -5.85040492      -0.58109431
Hf       5.12057543       0.47894188       7.15290747       2.62260936      -0.42444285       4.40473739
Hf       3.56227459       3.30821093       8.77215344       4.62546502      -2.43455412      -3.53261407
Hf       7.78130906       8.45394460       8.71670247      -0.71728066       0.28079046      -1.04404893
Hf       5.35179442       1.41318146       0.73365477       3.88763532      -1.77476932      -1.80848671
Hf       0.47220270       1.82838636       6.64769594       2.09092010       1.44665926       0.20319669
O        0.55365930       6.86789884       7.44457653       5.03991555       3.21930396      -0.42531635
O        1.00906528       9.71967746       2.01481812      -1.20572789       1.35977597       2.33327556
O        8.12406667       3.53207016       4.61784630       0.52560876       0.04359827      -1.96247024
O        5.83527089       7.43461942       8.14510462      -0.11262653       0.43298483      -0.10186399
O        3.18951670       8.25309689      10.01673560      -0.00317740      -3.85896099      -0.63277699
O        4.66806758       5.17884613       9.83369459      -0.68450624       0.32292500       2.05161007
O        3.72534230      10.08795230       4.31635408      -3.00082007      -2.20904153       2.52522900
O        8.35656711       4.66971492       0.21028178       0.75009745       2.93938225       2.42853420
O        5.61336768       3.98101787       5.42606920      -0.83676071       1.37802014       2.93270213
O        7.12137003       3.10349240       1.94202751       0.21226445       1.87503115       2.24545853
O        1.10348699       7.18775168      10.70502258       0.10967834      -2.05688564       1.03702838
O        1.30241312       1.33724967      10.43842789      -1.01222517      -0.04608838       0.80549101
O        7.18645567       0.39565023      10.67664486      -0.11414827       0.81780976       0.97864636
O        9.36910124       1.86694966       1.17304313      -0.00255274       1.54872433       2.24993333
O        9.32586117      10.91496635       6.05347446       0.31517860       1.60246273       3.77071551
O        0.85948950       3.74607991       5.32897051       0.13556540      -1.94140525      -1.97963078
O        5.43678483       5.12148968       2.74416256       5.60260099      -4.46501126      -2.11637535
O        9.51590506       9.74917546       8.57491330      -1.27527728       1.04606641      -0.82898548
O        2.29662827       4.03674120       9.81403862      -2.23570663       1.59317328       1.61352614
O        3.74040325       7.18180190       5.62506043       1.02549313       2.04349648       0.15292415
O        0.32007910       2.63910031       2.26756978       1.90986338       0.71362877       1.82307962
O        6.11033841       0.23113335       2.24591470      -3.41961569       1.99387722      -3.41201592
O        8.50122843       8.73613051      10.80688023       0.32244461      -2.83764256      -2.94052163
O       10.02291776       6.12369871       9.01409983      -0.43742335       1.60433775       1.78475653
O        7.78044368       3.17659691       8.81585369       0.50955892      -1.79941927      -0.12499091
O        3.85452247      10.21440716       7.61194080      -2.05852844      -2.38017466      -0.77396566
O        2.86455823       7.35630866       1.55845023      -2.54823001       0.20512759      -2.20842199
O        6.96026656       1.40146127       7.21768032      -1.60549190       3.60658513      -2.69177845
O        9.83519476       2.05737142       7.27665634       0.08137689      -1.37354683       0.17882539
O        7.47826824       6.36917403      10.00122836      -2.39977977       2.50042123       1.28158282
O        3.12640406       5.97552535       7.62866575      -0.24906768      -1.23054688       0.81640376
O        6.30663531       3.11796622      10.99801475      -1.18897586       0.95580159      -0.75275012
O        2.84934921       5.23896555       4.38781236       1.26578868      -2.86215383      -0.47190832
O        0.65959858      11.04492793       7.76697586       1.46926334       1.04070515      -2.16048676
O        7.06270535       9.40913260       5.33741646       0.75055347      -0.44283803      -0.03489857
O        4.62668201       0.92026215       9.14015471      -0.63855570       2.21137504      -0.47327038
O        6.81442531      10.45800444       8.22503729       0.87274314      -3.93942643       0.28472360
O        3.91752336      10.20792900       0.66204876      -2.63092488       0.54099717      -1.76658077
O       10.45447818       7.17240205       2.03165870       0.42732893      -1.96786519      -2.24653970
O        9.71333236       9.41155146       4.41418564      -1.16553393      -0.57597761      -0.05322012
O        0.05695048       4.67487208      11.01815356       2.89788632       0.71588108       3.06408334
O        5.63512894       4.53650366       7.79727504      -2.08346916       0.81821240      -0.17031546
O        1.34864752       0.54009417       5.15834522      -0.13423565       0.96347371       1.81761947
O        0.30564772       9.57035692      10.52904031       0.84754139       1.30804855       1.09223219
O        8.70615244       7.85174501       6.84086356      -0.59473138       0.42978570       2.31933091
O        9.69000495       1.29259763      10.07133365      -1.75108571       0.30157684      -2.14335540
O        4.13148690       1.19622003       5.74353551       0.31187225      -1.39639671       1.33039850
O        6.01473866       6.78921109       4.53335516      -4.07505357      -2.81685294       1.70107099
O        6.79583231       1.26107108       4.18496876      -0.47927198       0.65006075       2.06990288
O       10.40239396       6.84546624       5.11174772      -0.85669673      -1.28016390       0.78289664
O        1.61830885       7.22768997       3.57530101      -1.09974721      -0.44862826       1.72023894
O        4.97802030       6.74476342       1.01875060       3.76459627      -1.53931522       3.26766079
O        3.62747109       2.29357673       0.66148506      -1.43591250       0.73383065      -0.18935087
O        5.81007000       9.16688209      10.51435690       5.50453723      -4.59837578       1.27550125
O        3.95249753       2.21638659       3.73858631      -1.94165845       3.99935561      -2.70737402
O        2.50824704       2.71125825       7.28482572       0.28511120      -0.10026290       1.99453932
O        7.65261672       7.32385875       1.88410569       0.52830762      -1.54964188      -0.82141178
O        9.44044023      10.08013403       1.45837054      -1.06948644      -1.79021654      -0.15721131
O        8.65645165       4.82534745       6.98146768      -5.77975958      -1.91755759      -0.94435390
O        2.46461666       4.57293368       1.97991981      -0.36629159       0.37723971      -0.10283241
O        0.33438409       4.36202833       7.80172144       2.34491373       0.76754639       0.74575005
O        7.16001631       9.51417930       3.07669627       1.84886914      -1.58639815      -1.62203596
O        0.92713340       8.91763937       5.86289053       1.05394230      -0.00959527      -0.22776345
O        9.69875713       0.58939310       3.28122597       0.32962284       3.06840097       1.96722426
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.70275021 stress="0.017004430845081523 0.008043398550882163 -0.02209417689687961 0.008043398550882163 0.010358896375427624 0.0049714729990397825 -0.02209417689687961 0.0049714729990397825 0.01103718701822665" free_energy=-2697.70275021 pbc="T T T" config_type=melt 
Hf       1.77753606       8.41840073       4.30428179      -4.28147648       0.40494780      -2.35718383
Hf       8.19901990       0.40862522       3.39593721       0.81759083      -2.27394016       0.58138740
Hf       9.68491233       3.09346498       1.94634295      -1.75128369      -0.80105270       0.10016875
Hf       6.62415860       0.28692377       0.51456739      -2.10028227      -3.74297697       1.11545611
Hf       3.73357321       8.95646503       1.65973408       0.77714499       0.37735033      -0.42068852
Hf       6.76393511       5.04729265       6.22773774      -1.49849728      -4.13988016       7.61069327
Hf      10.35229819       8.52515608       2.03341900       1.36641930      -0.04618521       1.82368720
Hf       6.85313845       5.23381516       1.08249313       2.11727157      -1.26580563      -2.74672149
Hf       6.93018175       8.42040462       1.86337997       2.58413481       2.73636502       0.76689513
Hf       5.84295010       2.41965283       8.91425639       0.81670937      -2.14968344      -0.82989200
Hf       7.27729679       8.36223177       5.35143909       0.17589662       1.35407318       2.85408452
Hf      10.46107741       1.00002842       9.89629018      -0.32474632      -0.25660535       0.41646924
Hf       1.20822390       4.30421204       4.10165401      -2.25692065       0.79513399       0.36101601
Hf       8.90762051      10.63726439       7.19398615      -0.55032933       0.13657353      -0.25494340
Hf       1.07358045      10.83385164       1.42400061      -2.36063949       0.44546693       2.97067096
Hf       1.69149444       4.87808478       1.17450386      -7.34544839       1.56607411      -2.44158730
Hf       9.27753058       2.42813066       5.61688927       3.72487376       5.03796157       1.72838834
Hf       9.29060742       6.60962769       7.27208121      -0.44842447       0.83910957       2.37613772
Hf       3.07539193       0.87590501       4.57855091       0.34991487       1.70183260       0.14461199
Hf       5.06049056       6.73789572       3.68469247       1.60356715      -1.11502999       2.42019735
Hf       3.81042091       2.68870325       1.87141650      -3.83232759       1.27411241       0.76756066
Hf       2.04225771       7.84382411       9.98656605      -0.41612282      -2.20114213       3.32263742
Hf       1.73928454       6.33195361       7.21181307       0.91397378      -0.55637557      -1.13315763
Hf       0.89834282      10.35339049       7.03977459       1.33264825       0.58393663       2.08478083
Hf       5.87496470       7.51981666       8.69547102       2.54921336       2.74981458      -1.00514642
Hf       4.61347843       5.25247025       9.85243120      -0.03968509      -2.10645796      -0.51119699
Hf       6.16005186       3.20333040       3.47557520       6.09626829      -3.22989401       7.87092750
Hf       5.92809535      10.88732561       6.63697065       0.85359272      -0.54120149       0.83570003
Hf       2.23579898       2.55397305       7.79522106      -0.28243143       1.21530353       2.81839133
Hf       8.77569170       8.92786572      10.51376754      -0.58001123      -1.64854433       2.09410934
Hf       3.35189185      10.57635868       9.43347289       1.53992850       0.76613030      -1.02848413
Hf       9.91468257       4.03009354       9.45707799      -2.04036440      -2.33620397      -3.00270026
O        1.33300809       5.69045674       5.40598648       1.73619187      -0.98762941      -0.69336167
O        0.25785384       9.43252843       0.24936168      -3.41956911      -0.80267724      -0.71866579
O        7.68838308       3.43037289       5.64332642      -1.49376748      -0.39394548      -1.76590775
O        1.64538078       9.28811681       8.89929607      -0.74664917       0.71077692      -3.68814418
O        3.28335970       6.67000513       8.84266182       1.22017964       1.34710554       0.53263038
O        5.72820398       3.62197737      10.33655146      -0.89861329       3.73262441       1.51959786
O        1.68627230       8.85164370       1.97008689       5.01501226       0.45901675      -0.46319421
O        9.69433861       1.70045688       3.43242843      -1.27621239       0.32710165       1.80664822
O        5.73500648       4.70179617       4.78237040      -3.41644617       1.27018376      -5.12093028
O        2.42770558       0.51395226       2.74190099       1.41435554      -0.03061907      -0.81038565
O        1.09566272       6.37807160      10.76993061       0.11083859      -0.42859286       0.67792140
O        8.61688746      10.50955473       0.88368162       1.46093590      -4.83835090      -4.61255227
O        2.35327507      10.77043400       0.03149578       2.19004896       1.99422185      -0.57596107
O        5.95499023       0.58831646       9.89333061      -0.82936129       0.19129117      -1.91099413
O        9.78500024       0.63416110       5.80582564       0.60438496      -2.62763827      -0.09310840
O        6.07036124       8.36211292       3.87542302       1.15060117       2.49762282      -1.39254535
O       10.31213897       4.08695282       4.46448979       3.13860290      -1.20312898      -1.51525344
O       10.04487107       3.30411586       7.31190920       0.13264732      -0.78074271       0.04259059
O       10.49327829       1.73798586       0.87973494       1.46315245      -2.24605623      -2.10619211
O        1.33044262       8.10153722       6.20090118       0.22347899       2.37566077       0.69374633
O        1.62160663       3.15538635       2.28983210       0.69755535       1.20277985       0.33320337
O        6.83395054       9.00587948      11.05703132       0.21995169       0.36473102      -2.35019049
O        6.76010961       9.15086268       7.44038427       1.40165325      -2.33376996      -0.37434837
O        8.98617941       7.35813194       1.09876457      -1.45676674       2.44804699      -1.16834370
O        8.17592230       4.67379555      10.93620346       1.69351308       0.04059109      -1.60747388
O        4.65991409      10.07969651       7.86529403      -2.74634087      -0.28412008       3.68598380
O        5.14585508       7.51372692       1.76024918      -5.13206641       0.37497891      -1.85710041
O        3.85155068       2.22004181       8.91206424      -1.73171441      -0.99404051      -0.00817300
O        8.38517997       5.00488963       7.62908427       0.75190510      -0.12510948       1.67674927
O        6.85398605       6.63388690       2.58382483       2.72921649      -5.00026909       0.72199704
O        2.15336115       4.67131772       7.97172093       1.39300637      -5.08493659      -0.05690189
O        5.23535987       4.07737225       2.31374465      -5.12024695       5.81455339      -7.63498487
O        5.30199810       7.50730196       5.87045322       1.53952707      -1.62873521       0.00919919
O        1.97931868       0.40353892       8.47966476       1.34813952       1.47703433      -2.48856098
O        1.73976671      10.71321905       5.31617246      -1.17296381      -1.73525084       0.75042865
O        2.52554636       2.19948992       5.94431269      -1.65140426       0.96274402       0.51270661
O        8.91469136       1.91295114       9.54530798      -0.31256671       2.45613556       0.50711062
O       10.97939888       0.73085882       7.90696685      -1.81052246      -2.78910761      -0.83361185
O        0.31150364       7.53547552       3.41469670      -0.89946265      -0.38453948       1.29616859
O        7.63880491      10.53398021       5.54748830      -2.18877776      -2.77241885      -3.59796961
O        5.09898511       1.72109730       1.10426017       1.56581234      -2.04221416      -0.17010156
O        5.88172833       5.71773860       8.16584779      -0.96123580       1.34434364      -0.14726034
O        0.03615344      10.02456309       2.98162190      -0.64370825       2.50908651       0.48456595
O        9.40486459      10.10199082       9.18170479       0.63687725       1.71438665      -1.50587522
O        9.25075744       8.84544256       6.28510264       0.74580092      -1.72320975       1.31542725
O        7.81764099       1.05100912       1.67402085      -0.11597136       5.79831375       2.48137059
O        4.33782466      11.10249520       5.63800142       0.17745595       0.25098008      -2.06281724
O        7.87893668       6.42349305       5.78212769       2.81735327       5.15983082      -2.47793324
O        6.45998616       1.34676171       3.88158062       0.97173777      -1.17464614       0.48950813
O        8.54464722       9.38668424       2.94346490      -1.49701358      -0.97968543       1.92978631
O        2.07379325       5.93514765       2.60486634       0.28131214      -1.76158000       2.84955628
O        6.04553245       6.55935109      10.55869704      -2.90383340      -1.37383004      -0.76907676
O        3.82296604       2.79472695       3.86828674       1.13789397      -1.49819898      -1.36058991
O        3.51626423       7.83944747       3.58859678      -1.36599322       1.76479866       0.09964115
O        5.40833981       3.36539566       7.40311131       0.99624335       1.18539039      -1.70322383
O        0.34955956       2.71459336       9.48169374       0.11476600       1.30122502       0.61791384
O       10.55536716       4.52174883       1.11004634       2.49671429       0.79301015      -0.54010687
O        7.45381133       0.86302510       7.27216640      -1.07218117       2.29150074       2.45100870
O        8.46123394       7.12925084       9.10210979      -0.16351467       2.43526849      -1.25665965
O        7.63620367       3.67554120       1.97170157       0.41325759      -0.44480756       3.10703886
O        3.22601724       4.73231551       0.19659481       4.82340107      -1.28758448      -1.93692629
O        5.41940166      10.13472841       1.87985945      -0.06057167      -0.41130115      -0.98466932
O        0.01578105       5.98364096       7.80102023      -2.74932767       0.93677638       1.36950817
O        3.60084789       8.80674019      10.65809352       1.51312102      -0.93658258       1.06581930
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.47187616 stress="0.04331413035183893 -0.0018111199866036644 0.014986856260585376 -0.0018111199866036644 0.03945968533633468 0.0006404509631950811 0.014986856260585376 0.0006404509631950811 0.04694173249915894" free_energy=-2690.47187616 pbc="T T T" config_type=melt 
Hf       0.52891225       7.39351841       4.07438481      -0.93432856       5.54197452       0.67828778
Hf       9.04022108       0.32911585       3.99078160       1.24728601       5.43057961      -4.16814974
Hf       8.58192173       2.57021006       0.43636881       2.15734398      -0.44437257      -2.03684981
Hf       7.91452354      10.52886937       1.14211660      -2.08935352      -0.79651493      -1.36476105
Hf       3.81888174      10.12134878       2.86208028       1.78068093       0.50698035       2.12161428
Hf       6.10849613       5.20169926       6.11886899       0.36978659       1.36030341      -0.68861092
Hf       1.11861814       8.77910334       0.41516269      -3.30548791      -2.41381042      -0.72010864
Hf       6.52706902       4.92304539      10.17598470      -2.74469290       1.12766344      -2.15881765
Hf       6.60608110       6.82517582       1.29513211       2.23177704       4.09517648       3.19162414
Hf       6.28948117       2.35414211       8.45289862       0.63165493       5.67432917       0.95970172
Hf       7.06481376       8.73502821       3.61048878      -0.75630898       0.13636558       0.96978218
Hf      10.80983791      10.86129633      10.00866642      -4.45635816       4.77565720       0.52820235
Hf       1.60765719       4.17514150       4.57173875      -5.42397937      -3.66708413       0.38225736
Hf       8.23447468       0.22799251       7.10733418      -1.34944809      -2.86084813      -2.96156722
Hf       0.34243250       1.24026638       2.02124397       0.63641652       5.09559101      -2.46569388
Hf      10.50929704       4.76055804       2.06894821       0.57391870       0.48844046      -0.10701732
Hf       9.11536524       3.24998266       5.50753091       1.79528880       3.21141587       1.50524154
Hf       9.11501814       7.89751612       6.66714909      -2.60980037      -0.56724570      -1.37228924
Hf       1.27797397       0.38016209       5.17595866       0.75402895       2.31080470      -0.74214151
Hf       3.95800280       6.62719103       3.87257608       4.04838058      -0.73775024      -0.21913050
Hf       3.81434404       2.25573630       3.52247404      -1.71261155       0.63852862       1.36037016
Hf       3.93898528       7.71045635      11.00555545       0.00365512      -3.04596002       0.22773062
Hf       3.23635811       6.11885877       7.18313534      -1.39038931      -2.71198177       3.88199125
Hf       2.48139937       9.26609486       8.28468075       0.70780388      -1.57845268      -3.20903102
Hf       6.21719161      10.12117117       9.44079400       1.46073248      -2.01703492       1.38792225
Hf       2.94607003       4.16772665       0.07050505      -2.54415443       0.66604071      -0.30851488
Hf       6.73673311       3.53845457       3.03800312      -0.35843308       1.58058502       0.48469986
Hf       4.46639481       0.13734710       6.46007968       2.30778806       1.26309646      -1.01100407
Hf       2.42030772       2.74420910       7.80017285      -0.72090662       2.03026102      -0.84314843
Hf       8.82468673       7.77217167       9.84674800       1.37405720       1.28377763      -0.86359150
Hf       4.75568823       1.42815799       0.66902220       0.50473546       4.00105311       2.29662748
Hf      10.12037111       2.35548333       8.25219241       0.38087755       4.21841637       3.37941530
O        1.94405594       4.49649595       6.45259841       0.15961590      -0.39837708       2.01242620
O        0.58811620      10.93981692       0.72603843      -0.19876928      -4.39344548      -2.61498883
O        7.34027858       4.14652897       5.02602133       0.81314368       1.55255605       1.63232386
O        3.49598913       7.78591262       9.12919527      -0.71621175       2.91589951      -3.45381946
O        4.62269412       5.82784094      10.03681599       1.85964929      -2.72729963       2.45889520
O        6.12566538       3.08570481      10.37802268      -1.14957630      -3.75053322      -0.11171496
O        2.91340431       9.12514719       1.12410452       1.65517922       0.38521693       0.24634870
O       10.19259613       3.00148347       1.56979032       0.54880604       0.95550865       0.23181183
O        5.24240495       5.00472436       3.93299373       3.12186935       5.55028806       0.75233683
O        0.99173442       2.30785806       3.53846935      -0.22180146       2.96236224       1.22797522
O        2.20535618       6.71117923      10.73819102       0.29402007       1.73684805       2.78263339
O        9.28914325       1.03984086       1.61765906      -1.86631833      -4.59900052      -0.34725834
O        5.91888543       0.04723917       0.18266736       1.12221194      -3.26821537      -3.85991359
O        6.97493020       1.79622280       1.47053502       0.49470156       2.01616756      -0.24686766
O       10.24170924       1.20234842       5.30206741      -0.37501029       1.07991336       2.05279305
O        7.91651043       7.10122034       3.00059365      -4.07077217       0.13997544      -1.58952239
O       10.34360599       4.54659661       4.16409731       1.62066533       0.79950008      -1.57981336
O        9.97747498       0.54255990       7.73939232      -0.66611116      -4.30042086       1.88865750
O       10.63893983       1.93492778      10.44046454      -0.67899424      -2.23426785      -1.54254203
O        1.83724306       7.35678861       6.97149402      -0.90832288       2.71440524       0.21991124
O        3.29162538       4.35515664       4.13824119       2.02628941      -2.30933645      -2.26575074
O        8.31697782      10.97218063      10.04808832      -0.08489039      -0.75002827       2.95632286
O        8.08609217       9.44709633       7.96352501      -0.27908528      -1.13286119       0.61552835
O        7.83381524       8.49069985       0.31203535       3.37734377       0.39580426      -0.16258589
O        6.23581593       4.18966808       7.98953696       2.76745574       1.63089611       1.63949884
O        4.57570697      10.31363758       8.29061565      -2.55228550      -1.68636572       0.70860040
O        4.62555560       6.99450387       1.97611431       0.24732218      -0.90625353      -1.82030605
O        4.41618241       2.15747755       7.16535196      -0.22629714      -3.10628374       2.36389776
O       10.16437925       3.96458737       7.18343768       0.34952399      -0.86209407      -1.36362252
O        7.44490509       6.46509845       9.44769257       1.34780699      -0.37922604       1.01563859
O        1.88904559       3.93610913       9.52218306       2.06109556      -0.72861813      -1.25554268
O        4.59010437       3.31133422       1.70919518      -1.92531299      -2.92475155       0.12546942
O        4.33432839       7.06859316       6.10775061       2.37661190      -0.13268416      -3.68279810
O        2.01627841      10.83522040       6.92256608       1.82705701      -2.54469725      -0.53351695
O        1.92093002       9.03046046       4.32188312      -3.41411685      -0.95328281      -1.15588678
O        2.45693068       2.02522408       5.22623326      -0.00678651       0.85423302       1.97293618
O        8.21852747       2.35470626       7.15226402      -1.61097482      -2.41594009      -1.22734787
O        1.29129074      10.05337933       9.55498541       5.06809170      -1.31915072      -1.05499321
O       10.88450134       7.63119246       1.14742204       1.60100592      -0.16289228       2.76761222
O        6.11902661      10.74968228       5.62051784      -1.00138690       0.67782748       1.49358942
O        3.38941961       2.13429432      10.58195669       0.77621285       0.40883963       0.17696631
O        4.50708896       4.41350620       6.74101101      -3.05766075       2.99219717      -0.62705161
O       10.87054157       0.18456406       3.36267924       1.08056149      -4.72672657       2.50730833
O       10.54248225       8.89718778      10.11802334      -1.19997978       0.44792202       1.55653713
O        8.46836022      10.23103081       5.15769689      -0.93421097      -3.12250587       6.60156766
O        8.52639078       2.86012405       9.45723571      -1.92226637       0.32349276       2.50884602
O        3.58958478       0.04895749       4.70539675      -1.41193915      -0.17625475      -2.06468761
O        7.51048256       6.80867557       6.58014668       0.01232394      -0.11853788      -0.36050318
O        8.42063398       2.58167466       3.93338149      -0.79272803      -4.65588366      -4.66465276
O        8.68929576       9.61970728       2.99790011      -0.80770464       2.35690793      -3.90076772
O        2.02790696       6.29822557       3.75628849      -1.78040329      -1.05882193       0.36683905
O        5.86184799       8.33456437      10.37220752      -2.66885186       1.49546216      -0.78840099
O        5.50791811       0.18122917       2.80389655      -4.19093089       0.55861739      -1.35085276
O        4.67612911       8.70790219       3.83764423       0.10432014      -1.86540966       0.89682937
O        5.55681251       2.74347568       4.15274633      -2.00378650      -3.85165806       0.94707407
O        0.83865715       1.57865569       7.67097513       3.41977745       3.51476685       0.65207407
O        8.82672994       5.20081355       1.11964546       0.76215494      -1.16889384      -0.71615477
O        6.50095110       0.56047401       8.06062892       0.74108864      -3.05207266       0.23011790
O       10.17143145       7.45452453       8.14711739      -1.91094237      -0.31295240       0.34632461
O        6.38055144       4.94937756       1.37433558       0.54496071      -0.50722414      -2.00694001
O        1.48349834       4.38154446       1.56706535       0.30252923       0.14851892      -1.46218748
O        6.19800104       9.08062066       1.91795757       1.62609222      -0.05811083       0.61788604
O        9.70287131       7.41598955       4.74793572       3.48658724       0.86154727       1.47567587
O        2.40800440       0.97609788       2.27540704       4.46839350      -1.41058112      -0.35330408
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.81085911 stress="0.0406296202521644 0.007166630682868594 0.010779077553495156 0.007166630682868594 0.04491500854260874 -0.00638634041164009 0.010779077553495156 -0.00638634041164009 0.05090894747875727" free_energy=-2695.81085911 pbc="T T T" config_type=melt 
Hf       0.53764166       7.36799585       3.99565996      -3.99388221      10.22636493       1.26889114
Hf       9.00613606       0.36283678       3.97518504       3.84088132       1.42352276       0.17112163
Hf       8.67150727       2.55198894       0.49557164      -2.38880064      -1.27194837      -4.96121335
Hf       7.91284799      10.45340776       1.13884436      -2.30135506      -2.21991265      -2.50877783
Hf       3.81572857      10.14307250       2.88615155      -0.19783118      -1.01012204       1.47517059
Hf       6.15576741       5.18986189       6.08985138      -1.37547824       2.03339476       0.38686338
Hf       1.09264206       8.82361065       0.41716724      -1.10541451      -3.20397025      -1.47049573
Hf       6.48916538       4.90030089      10.06520348      -2.57786793      -0.70727335      -0.91863285
Hf       6.60739922       6.77499774       1.33670874       1.81599972       1.56684272       0.66707214
Hf       6.31244648       2.32788169       8.48237874      -0.04652515       8.08888379       2.57521115
Hf       7.01528546       8.72068280       3.61853575      -1.06862671      -0.03274899       0.47375685
Hf      10.76567481      10.89596383       9.99465611      -3.83900675      -0.06884765      -1.32500687
Hf       1.55917344       4.18009939       4.59606071       0.83182777      -3.18713339      -1.95343518
Hf       8.18632270       0.20330878       7.03922389       0.33224108      -2.16673566      -1.05231688
Hf       0.32910741       1.28429774       1.95754698       1.93199176      -1.04372137       0.14659649
Hf      10.47797886       4.78638817       2.10815119       0.26336737      -0.24084775      -2.51992757
Hf       9.09407149       3.25306663       5.50992844       1.83990916       2.68724452       2.84268967
Hf       9.17478967       7.97816311       6.65081356      -3.27033877      -1.55090063      -1.55210181
Hf       1.32997244       0.37758073       5.14133781       0.45146964       0.78596865       0.62681997
Hf       3.89880730       6.60039979       3.82993104       3.64094108      -0.40065781       0.61423571
Hf       3.78460122       2.19348571       3.55223329      -0.53474711       0.50491368       0.49907983
Hf       3.95527282       7.70648879      11.04103523      -1.64147106      -2.72890271      -0.56653053
Hf       3.22934569       6.13689884       7.19678410      -0.07119695       0.86757260       1.27381772
Hf       2.50956749       9.23140648       8.30852343      -1.08118548       0.00838410      -4.20051592
Hf       6.18685566      10.17320452       9.46675708       1.22158242      -2.45031120       1.25076174
Hf       2.90892981       4.20755508       0.10029051      -1.82230563       1.94015513      -1.50856088
Hf       6.74184073       3.57286371       3.03611353      -2.09807471       0.05921433       0.72276763
Hf       4.43175131       0.20704775       6.48227103       1.40810899      -2.68432483      -1.01710131
Hf       2.43697536       2.73262398       7.79297193       1.46695569       3.25249668      -0.80854336
Hf       8.86074732       7.74338454       9.83537814       2.93376806       3.43787287      -0.62677348
Hf       4.78211016       1.41662364       0.70855740       5.31125814       0.60981295       4.37293163
Hf      10.18972210       2.36718519       8.28119292      -1.73508815       1.93393343       0.42807428
O        1.97671878       4.44536008       6.43459478      -0.80510636       0.00591227       1.52752754
O        0.63455031      10.66575906       0.61639672      -1.27688871       2.31366980       2.46817136
O        7.34610963       4.11082427       5.04835896       1.66843642       0.66717975       0.48447769
O        3.46066452       7.80889326       9.11082187       0.92405732      -0.11862077      -1.64385468
O        4.62748873       5.65255377      10.11591238       1.33326344      -1.61143972       1.51103106
O        6.11971304       3.00701739      10.42326375      -0.78500918      -2.23276952      -1.05240055
O        2.94936682       9.02623299       1.16071381       1.49824963       1.06500300       0.49457318
O       10.11502012       2.88288176       1.58276764       3.75761889       3.44477999       2.56485426
O        5.41507466       5.22734466       4.00930261       1.73442466       3.46157632       0.25730793
O        0.97951563       2.26736452       3.51375963      -0.53344267       3.90549089       0.73989699
O        2.22622785       6.65927917      10.72627135       0.56222053       0.19464117       2.66494951
O        9.18353318       0.81212248       1.60378638       1.01246656      -1.87360900       0.85844659
O        6.18553566      11.03986962       0.16554865      -2.19028749       0.56515469      -2.20675969
O        7.09154913       2.11974664       1.53118337      -0.33603200       0.87206260       0.79611516
O       10.38404899       1.22819021       5.38534684      -2.48474590       1.38441095       0.98193251
O        7.70009871       6.96571773       2.93754900      -2.43910957       1.42500590       0.09346429
O       10.44323961       4.66754876       4.05881014       1.14647493       0.00595791      -0.24372595
O        9.95800161       0.35577714       7.75123380       0.50586150       0.44214677       2.71567457
O       10.72073587       1.68835771      10.45183517      -0.54197258       1.19629791      -0.61363922
O        1.91374965       7.56751557       6.93498236      -0.04294502       0.19514225       0.74285973
O        3.44069866       4.41733803       4.09937244      -3.89848220      -1.24770963      -0.61925393
O        8.28772418      11.07639116      10.03060985       0.61353715      -1.31151878       2.08511905
O        8.16573049       9.35638794       7.87243197      -0.94448054      -0.46957080       1.41068152
O        7.90952854       8.61456402       0.37767370       2.99164233      -1.34966006      -1.78134758
O        6.31670649       4.12315236       7.93757693       2.12260026       2.69736397       1.31804636
O        4.34692451      10.21229420       8.34363423       1.56759844       0.67943316       0.45090951
O        4.63253893       6.94942486       1.72922591       0.21862243      -1.09593548       1.58614193
O        4.41649853       2.00610582       7.18714511      -0.21273228      -0.28257368       2.74592716
O        9.96165206       4.14791795       7.36964808       1.16768888      -2.89365033      -1.49237340
O        7.48216350       6.50052713       9.55270351      -0.26866633      -1.35694830       0.88439475
O        1.90769090       4.07401971       9.40014561       2.30559608      -2.18391754       0.25023894
O        4.54420875       3.09237535       1.87191511      -1.14418811      -0.62678740      -1.51702772
O        4.36312352       7.22733998       6.03435097      -0.17478969      -3.64336025      -1.14604781
O        2.14804782      10.77910520       6.95237809       1.26077419      -0.97111978      -1.94937447
O        1.88756742       9.00301133       4.35226594      -3.09438286      -1.02730384      -1.50240735
O        2.55169182       1.99218470       5.13625851      -1.33300539       2.83920378       2.88509982
O        8.20173632       2.38424880       7.06035869      -0.49995206      -2.80937512      -0.78054350
O        1.27203530      10.12807175       9.48821522       3.76208722      -1.21381378      -1.05658491
O       10.89934336       7.74339853       1.18816473       0.24822774      -1.97588648       4.15391612
O        6.18327619      10.72340708       5.68502311      -3.14550764       1.35312290       1.49022323
O        3.62638800       2.01336017      10.64134047      -4.00081219       2.44428338      -3.71086713
O        4.42958392       4.37525390       6.80330537      -1.34049388       3.93534974      -0.59204802
O       11.10432536       0.16169916       3.57379707      -1.65844992      -2.66109581      -2.29323386
O       10.55524353       8.86341209      10.24040401      -1.71899625       0.21947191       0.04471300
O        8.29815579      10.29826729       5.37295166       2.99695772      -0.64855905      -0.57543328
O        8.51660517       2.87792542       9.43726529      -0.08730963      -0.21735594       2.28781301
O        3.49776998       0.07104398       4.71142617       0.17612369      -0.77191118      -2.70760664
O        7.51529928       6.79542700       6.51590976       0.43253530       0.00544081      -0.43452648
O        8.47664722       2.47837538       3.93034873      -0.67057659      -3.65681340      -3.48218168
O        8.67189725       9.62277392       3.11094791      -1.15438006       1.80191316      -2.34963401
O        1.88153788       6.32996927       3.58931298       4.18648060      -5.37079753      -0.26220581
O        5.73835880       8.41869863      10.50804679      -0.47555487       1.31560864      -1.79632251
O        5.32172971       0.23568749       2.57058871      -2.94620701       0.99443516      -0.40134551
O        4.55521795       8.76193842       4.01453630       1.44968722      -1.96842154      -1.68349175
O        5.54409488       2.61491886       4.16001035       0.05149323      -1.44352982       0.23257208
O        0.97825561       1.59270576       7.60924903      -0.09212883       2.74606962       0.89715371
O        8.76475137       5.18859365       1.12059959       2.75122089      -1.32771762       0.40148380
O        6.58714967       0.64933247       8.05332848      -0.94193326      -7.64382312       0.32044247
O       10.14166520       7.48937064       8.15575006      -1.45632738      -0.71900634       0.74425190
O        6.41823037       4.80174558       1.30046799      -0.26502459       1.45346752      -1.32445531
O        1.58440065       4.41532859       1.60950924      -0.83739054      -0.43140143      -1.67568147
O        6.25266672       9.12173166       1.85727379       0.82832573      -0.44215743       3.44967642
O        9.81551702       7.38007614       4.73661929       1.33104053       0.81229999       1.85835724
O        2.40674149       1.03742567       2.12374030       3.05089214      -1.30195470      -0.30999820
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.8067242 stress="-0.0006907477150973543 0.00992219786733765 0.001337728233064478 0.00992219786733765 0.023949143547507695 -0.017757638215812867 0.001337728233064478 -0.017757638215812867 0.019962722052472483" free_energy=-2693.8067242 pbc="T T T" config_type=melt 
Hf       0.42430607       7.88504719       3.56995891       2.54497558      -1.19372744      -3.14474023
Hf       9.36617744       0.72155405       3.67845667      -0.65135064      -0.74904400      -0.35736235
Hf       8.98952540       2.41382212       0.66855180      -0.68068472      -0.23519101      -1.66376584
Hf       7.54644851       9.42442526       1.18514885       0.36233241       3.37329175       0.57014780
Hf       3.64710762       9.86687403       2.78203754      -1.96391050       2.08376577      -3.89683976
Hf       6.49523191       5.80027428       6.14256050      -1.68009139       1.59447571       0.03289965
Hf       1.03324385       8.59377309       0.46020805       1.50459916      -0.56761142      -1.52511657
Hf       5.81454928       5.10505663       9.37074113       0.85919727      -1.37006578       4.10819026
Hf       7.16776238       6.68409141       1.26591612      -2.52632713       0.18751043       1.55051853
Hf       7.22324201       2.26362366       8.16001996      -4.22907040       2.44941398       1.62740817
Hf       6.49051104       8.70909146       4.21573046       7.98229267      -2.48430556       0.00713923
Hf      10.18740721      10.87875737      10.08977458       3.43671532       0.78256129      -0.92710408
Hf       1.20107485       4.21843133       4.86190043       1.77811668      -1.96518343      -1.81875280
Hf       7.52330371      11.06145339       6.50233586       1.43137181       0.55948634      -2.02023846
Hf       1.12190248       1.44704978       1.60443583       0.36818226       2.54134259      -1.22885898
Hf      10.68796429       5.02609120       1.88464351       3.57218117       1.26627760       3.07143736
Hf       9.17715432       3.29782830       5.49447706       1.00663877      -0.26773497      -0.18811004
Hf       9.31165493       7.99643910       6.10068964      -4.64754730      -1.18535763       1.40132597
Hf       1.44784573       0.35403395       5.03438175      -2.16784968       1.02655097       0.04125269
Hf       3.87466483       5.94876698       3.61616532      -2.25943812      -0.20143234      -0.22779313
Hf       3.70436355       2.15846389       3.72059667      -7.07885830       2.13079995      -3.60161755
Hf       3.84968631       7.28384593       0.05969956       1.18001095      -1.02804720      -0.62125947
Hf       2.64559836       6.15520449       7.62551092       4.74645620       4.98676122      -3.23849885
Hf       2.64362469       9.13376652       8.12857527      -1.23488046       0.46110781       2.93298646
Hf       5.84729631       9.72196602       9.65704455      -0.52668262       0.33928247      -0.05020947
Hf       2.38848283       4.61461627      10.86614760       0.05858272      -2.84378469       1.61372765
Hf       6.43755678       3.24621048       3.20077715       2.49741755       3.15003588      -1.51811080
Hf       4.31340051       0.44260450       6.57375871       0.39938787       2.22983445       4.18854958
Hf       3.10280641       3.30500389       8.00803266       1.52260397      -1.12920512       0.79475715
Hf       8.76510070       7.46556228       9.66979772       6.53286505      -6.98646085       1.18306611
Hf       5.10463522       2.10749208       0.70551787      -4.10881185      -0.75517035      -3.03910355
Hf      10.63693050       2.71956180       8.88939428       1.68579512      -3.40539620      -1.66346252
O        2.67940614       4.58620501       6.37744526      -2.19171494      -2.86145645       0.82564552
O        0.73249094      10.93003753       0.15753589       0.66772850      -1.37424559       2.82869914
O        8.16488833       5.05650712       5.60398071      -1.00780611      -0.50657260       0.18211662
O        3.89794792       7.16706428       9.11680287      -1.38998418       1.50544461      -1.33069602
O        4.28996592       5.06332939      10.76150154       0.08832107       3.24292229      -0.09033263
O        5.44186002       3.23727936      10.14977070       0.62251423      -1.99214173       0.17718255
O        3.02083932       8.52811376       1.27480148      -0.26513602       3.80444898       5.12518707
O        0.35966517       3.31569776       2.41924164       0.15848249      -2.83872944      -1.42645576
O        5.56371997       6.07341011       4.34414177       2.60069071      -2.68107641       1.00675969
O        1.63455840       2.26161655       4.63584105       0.74359752       1.52038902       2.19281646
O        1.97509054       6.66977155       0.27060457       1.29076425       1.69371464      -1.31701616
O        9.75936527       0.98322039       1.80907216       0.75025842       1.54993069       0.06620887
O        5.63417071      10.76624229       0.09340338       2.41625253      -0.48025547      -2.28456020
O        6.82559745       2.48957374       1.37981041       3.14698499      -1.35534072       1.38804784
O       10.41484323       1.54995041       5.14526150      -2.52111709       0.98181649       0.87979593
O        7.97599650       7.14519927       3.59126588      -0.82179663       3.08993304       0.85717517
O       10.46573896       4.21567770       4.39682512      -1.22942094       1.41791276      -0.05176794
O       10.44342977       0.71704645       8.12345743      -1.29273832       1.79545177       3.73730028
O       10.81189388       1.80918546      10.77210877      -2.99296168       1.43035271      -0.17294600
O        1.44455017       7.62006874       7.48275163       0.19918315       1.48204210       0.83403593
O        2.65108474       4.04584437       3.38832776       3.19442403       1.52235150       2.44979346
O        8.52065203      10.69549610      10.88969193      -1.52890901       0.56105882       1.26023783
O        7.84987497       8.81172730       9.33802554      -5.76922302       6.56333667      -2.04773172
O        8.83441359       7.89785112       1.14043761      -5.83578550       0.48666847      -3.28914266
O        6.81771365       4.12024145       7.92336269       2.31720606       0.57752588      -0.92089017
O        4.27864282      10.41690266       8.19614997       1.74008203      -2.36997905       1.28161671
O        4.66490809       6.34523527       1.87201885      -0.82277316       0.22182348       0.46820995
O        5.16468888       2.07118990       7.94676396       0.04253045      -0.81152837      -1.35566807
O       10.49315411       3.27853687       6.91982133       0.07149311       1.12411723       3.12846133
O        7.44727885       6.06880665      10.33218870       0.27913561       0.55484016      -0.16819849
O        2.19872640       4.94485397       8.96725275      -0.40397881      -0.42242625       0.57693791
O        4.62697302       3.50757336       2.02831194       2.66659215      -2.11094028       3.35294364
O        3.67970448       6.63966152       5.86159041      -0.95677129       1.07644958      -1.56323039
O        1.96163516      10.72429978       7.19341534       0.47084454      -1.28020640      -2.23443018
O        1.92131123       9.52077420       3.63780862      -1.82626110      -3.15184852       0.42607319
O        2.97955237       1.98530146       6.81982228      -0.55059516      -3.02619664      -2.39163462
O        7.37179058       2.00786390       5.99799926       1.92954657      -2.26196457       3.92935361
O        2.47764874       9.12888460      10.23492617      -0.55220860      -0.20888419      -3.57196009
O       10.69209280       7.34873175       1.59436798       5.43836617       0.53923696       3.80644322
O        5.97781314      10.13122914       5.91735428      -0.21821731       1.68165855      -1.17266425
O        2.60515613       2.78297989       0.90459451      -1.56722752      -1.47324344      -1.21573646
O        5.05099352       5.55684983       7.76887922      -1.80088500       0.18691673      -3.27013755
O       11.03804923      11.02961506       3.79325521       2.37362445      -3.38071989      -1.37833836
O       10.61939871       8.88146771      10.38308310      -1.70059440      -0.96166544      -2.33369976
O        9.09552900      10.00590823       6.11589044      -0.18169905      -2.28312602      -0.32905539
O        8.34010041       2.76198670       9.82292353       1.74855865      -1.25978148      -0.66417426
O        3.54725807       0.23803059       4.86444369       0.86652115      -1.16251300      -0.34073978
O        6.80164959       7.79149153       5.97963575       1.82402798      -1.49051730       1.12621975
O        8.18057008       2.51474386       3.81784564      -0.38360473      -0.06751633      -1.96468718
O        8.16870583      10.24559871       2.85302798      -1.57031884      -0.18325687       1.75065911
O        1.10869602       5.89739641       3.55634814      -0.25248526       3.75469172       0.56299382
O        5.75412852       8.02314004      10.85139210       0.92440669       1.36115325      -3.18703198
O        4.02472667       0.47790301       1.52193647       1.12199292       0.92930382       2.28849467
O        4.81166992       8.88484536       3.87219965      -6.43902740      -0.36565234       1.05101021
O        5.28989682       2.19849059       4.62848118       3.30658957       1.11387220      -0.05250964
O        1.47291811       2.80893675       9.20452715       0.12938383      -0.46587488      -1.14358054
O        9.44883564       4.21934225       0.85309354      -2.95124802      -1.38775327      -2.06952582
O        7.02579994       0.17012201       8.26689771      -0.16749277      -0.72440007       1.92649343
O        9.14866420       6.74608964       7.69932097      -0.01771667       2.77329699       0.67925728
O        7.43499896       5.10989335       2.06476050      -1.06697559      -3.58581151       2.03991099
O        0.72893024       5.00410834       0.40443984      -4.31868618      -1.57630168       0.59116361
O        5.87042189       8.57787520       1.83971456       3.82381150       0.97634292       2.49043817
O       10.96602991       7.95581870       5.32474159       0.71519574      -0.29020053       0.09435593
O        2.36526028       0.81508538       3.19334541      -2.78797018      -1.92165748      -4.43595901
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.54998306 stress="0.015685554821946883 -0.0070220098857655235 0.01606665168859266 -0.0070220098857655235 0.029362399768703452 -0.006913710234062105 0.01606665168859266 -0.006913710234062105 0.030665226668622727" free_energy=-2695.54998306 pbc="T T T" config_type=melt 
Hf       0.45520350       7.94860579       3.50586771      -0.12639549       2.80267837       7.58299322
Hf       9.36636937       0.77020297       3.62051753       2.06848848      -2.69533401      -1.29317803
Hf       8.82233452       2.42559384       0.67430999       2.59144714      -0.85928519      -2.21410600
Hf       7.48593257       9.53774274       1.23299782      -0.91028381       3.84880224       1.78431885
Hf       3.63677364      10.00409739       2.64456448       0.36292752      -1.63842394       5.50434883
Hf       6.48942874       5.93276068       6.21672499       2.31228041      -2.42887577      -0.84719203
Hf       1.09954286       8.43787999       0.38512653       0.11130037       2.70301507      -1.45826870
Hf       5.67186452       5.22380185       9.31502202       2.08343725      -2.19733843       0.06705122
Hf       7.21472709       6.67108399       1.33406007      -3.60182266      -4.92353443       3.92084976
Hf       7.34109742       2.28451377       8.09301807      -2.70662416       2.94504758       3.16436476
Hf       6.57311881       8.65522484       4.33543569      -4.37956341       3.01248604      -0.29455562
Hf      10.19834088      10.86460845      10.20951691       0.08175292       0.77971528       3.43133146
Hf       1.13211017       4.26045358       4.81512110      -0.75661490       0.28747821      -0.32372904
Hf       7.46292438      11.07816412       6.41865267      -0.43285065      -4.60842762       2.05213135
Hf       1.27806617       1.39088059       1.54741560      -4.96968126       3.55995428      -3.59062178
Hf      10.79009330       4.98242127       1.84181741      -1.10257781      -1.15177840       0.51509741
Hf       9.20123481       3.28690851       5.46771458       2.71316422       3.38194013      -0.19184245
Hf       9.16016745       7.85265549       5.96445139       1.95673862      -1.04977632       0.67253867
Hf       1.41714180       0.36197107       4.99509780      -2.52425744      -1.42497145       1.82396376
Hf       3.90576363       5.83029811       3.67794495      -0.36742234       2.44428276       2.09229579
Hf       3.55985529       2.20516369       3.74836014       0.27259290      -0.54078646      -1.62836550
Hf       3.83867166       7.25710067       0.01906206       2.65067109       2.56600034       2.46271401
Hf       2.61589342       6.29998443       7.62203575       2.45203769      -1.15918598      -3.52554837
Hf       2.53672894       9.15192410       8.14408352       0.59344261       1.78909379       1.85153818
Hf       5.83432965       9.56902570       9.58497991       3.68907370       1.77894765       1.07038762
Hf       2.26296621       4.60996449      10.82099006      -4.02805156      -1.87598012       1.91447364
Hf       6.59712333       3.14331284       3.29370357       0.46480069       4.93168615      -2.59006855
Hf       4.33365606       0.47888257       6.58402149      -2.50088314      -1.38539854       3.20798887
Hf       3.27889642       3.23173555       8.10543858      -2.56931608      -3.18061957      -3.31060284
Hf       8.70984265       7.35461267       9.70454719      -1.84841291       3.31343705      -2.32998557
Hf       5.15971143       2.17001402       0.60070542      -1.40060614      -1.70362506       1.28725739
Hf      10.75077802       2.75168715       8.95793687       0.39170492      -1.14571592      -0.04119071
O        2.67120622       4.42092127       6.62776839      -1.26222534       0.18396660       0.13762614
O        0.80686713       0.14410372       0.20531322      -0.51325054      -3.87376865      -0.80584413
O        8.19247909       4.99987020       5.84987977      -0.63278960       0.41626336      -1.22703022
O        3.95316920       7.24170383       9.01707684      -0.21717684      -1.29634103      -0.84777287
O        4.17414972       5.17000565      11.07895153       0.72765693      -0.05660264      -4.06780531
O        5.58147336       3.21954030       9.92789759      -1.24115185       0.51666689       0.52171271
O        2.93390388       8.51538213       1.83866225      -2.06858468      -1.28267360      -4.87256210
O        0.50740912       3.31660978       2.41254766      -0.00267625       0.98885248      -0.99596274
O        5.80932136       5.74545009       4.38149170      -1.53393767      -0.91736514       0.01091643
O        1.69304037       2.44344219       5.22583650       0.93950975      -0.73621277      -3.43053614
O        2.02806102       6.81799022      11.04659881      -0.74114593      -1.56122524      -0.27738680
O        9.92324859       1.09296984       1.81479535       0.18012538       0.18422060       1.44487133
O        5.79236393      10.86696110       0.05840032      -0.15746342       0.05911880      -0.21273580
O        6.99347977       2.37333713       1.26406208      -4.37037766      -0.60293744       1.43031349
O       10.49720031       1.82322386       4.77949703      -0.02137793      -1.61593208      -0.02260796
O        7.96053546       7.71118233       3.73704149       3.47650624      -2.38939447       0.47499983
O       10.28135196       4.58041206       4.29501090       1.38641737      -1.00408494       0.83294595
O       10.50364360       0.80706429       8.72517174       0.14744648      -0.15152111      -3.31995945
O       10.37968024       1.98296490      10.72209841       1.12610005      -0.73118097       1.29774224
O        1.31695825       7.70912746       7.44078369       2.49403947      -0.29927058       2.62863766
O        2.75809523       4.09485528       3.61825495       1.22551234       1.11314710       0.82164676
O        8.36585878      10.64770433      11.03550086       1.89118817       1.68639290      -0.86237081
O        7.54312285       8.89923331       8.81817691       1.18695178      -1.94641978       2.49579690
O        8.48604030       7.92820218       0.98139322       2.55425029       0.00825281      -1.20840326
O        7.08086549       4.19288600       7.73548585      -1.31787974       0.07393363       1.82906246
O        4.42980840       9.95939759       8.42794620      -2.60704278       0.83084971      -4.19417910
O        4.28044644       6.41958458       1.82252021       0.64434002       0.38604858       1.51836390
O        5.22748784       1.80644071       7.66343110      -0.08183475       2.28043124      -0.32307427
O       10.46781971       3.06134208       7.04733939      -0.92687040       1.50050594      -0.35720878
O        7.49523523       5.88998478      10.56044412      -0.57819819      -0.43670105      -1.64198739
O        2.05291614       4.91915947       9.00230190       2.52554114       4.66977054      -2.55199319
O        4.71987378       3.40774525       2.40156689       1.47478545      -1.87401644      -1.40280731
O        3.41426929       6.80369301       5.45092421      -0.02557308      -2.00149318       0.32760072
O        2.00059855      10.48376725       6.91098518       0.66746361      -0.36721877      -0.83333477
O        1.85225758       8.95425299       4.09666423       3.14126876       2.39935110      -1.29179821
O        2.61239948       1.69189486       7.06674733       3.05283460       1.48948349       2.58759100
O        8.04075303       1.78125959       6.27160893      -0.06876379       0.49200252       0.43769990
O        2.71551660       9.28668496      10.29435193      -1.42292277      -1.52923089      -0.80402769
O       11.08311313       7.67568233       1.69312423      -0.69955713      -1.27525184      -1.34535462
O        5.70821734      10.67282969       5.58082558       3.56688048      -1.54491570       0.50093761
O        2.41499450       2.64677174       0.77177689       2.73972173       2.69192485      -1.94798808
O        5.01970323       5.28557427       7.37339227      -2.04976599       0.39237490       3.78735603
O       11.10580986      10.31451018       4.16004311      -2.34465247       3.11295613      -0.50857740
O       10.34681225       8.84183510      10.57526582       1.46130297      -0.97572498      -2.22195742
O        8.89016369       9.71876410       6.41316240      -0.70142271       1.24777089      -1.33171074
O        8.50389742       2.86049581       9.54965808      -0.20552531      -1.03807692      -0.01739296
O        3.53232118       0.46934854       4.78901151      -0.46672856       0.31319999      -0.10365901
O        7.12539157       7.78265927       6.27683463      -3.57419517       0.15907275      -2.03730766
O        8.39543909       2.63994903       3.61135493       1.10605369      -2.23470677       0.33977519
O        8.22593210      10.11533402       3.04972742      -1.15325376       1.96437362       0.30533401
O        1.07519246       6.21505310       3.83128925       1.71220353      -3.73208613      -1.54973385
O        6.20161794       7.92897914      10.72890891      -2.70848495      -0.10915653       1.63615161
O        3.93911746       0.73451071       1.86407951       2.65726774       2.46927017      -0.91887881
O        4.45326610       8.97222719       4.08559861       1.73381269       0.64706508      -0.72816122
O        5.83435797       1.85024781       4.38704484      -2.72338570       0.71415700       0.68252581
O        1.60444616       2.97250295       9.35252368       0.37447018      -2.90533493       0.47114761
O        9.31278455       4.15922394       0.85803266       0.71321839       1.73028464       1.53781220
O        6.89127789       0.04353675       8.28954957       1.20306974       1.69520138      -1.70714548
O        8.71716298       7.00651484       7.82526633       2.53976812      -1.07728984       1.34633364
O        7.65159107       5.07061106       2.59286514      -1.80021892       1.36501347      -2.03488581
O        0.17637114       5.35448207      11.03639412       1.89766713      -1.90131958       1.74697375
O        6.05443836       8.62766163       2.31811951       0.69045857      -0.96267685      -1.54349205
O       11.07643826       7.77565528       5.62316617      -3.71838667      -0.28013500      -1.94903408
O        2.04831390       0.82806181       3.09098059       0.12849094      -1.24716508       3.57840304
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.78573345 stress="0.03736000035383864 0.012095725451494493 -0.010374521163403561 0.012095725451494493 0.0532492349734829 0.007334464588637193 -0.010374521163403561 0.007334464588637193 0.04287530257163518" free_energy=-2698.78573345 pbc="T T T" config_type=melt 
Hf       0.31985096       8.13314674       4.68557328       1.88079168       1.63049381      -1.50816697
Hf       9.46191570       0.43716266       2.52866398       4.17908681       0.30306243      -5.87180975
Hf       9.71523106       3.40000907      10.95310524      -2.09632377       0.87005624      -0.14234747
Hf       6.06694872      10.07948680       0.68691054       1.01650910      -0.77669372      -3.16886496
Hf       3.00016491      10.47056723       3.30966022      -0.68543511      -1.98217032      -1.46475030
Hf       6.65571325       3.52213071       6.44481035       1.65858453       0.11868134       0.19242594
Hf       0.21655490       8.62872349       0.69261696       2.10477557       0.32757783       2.35585192
Hf       4.89493869       5.20795827      10.16988630      -3.13289811      -0.02023229      -1.75873140
Hf       7.10368340       6.86308845       0.93545128       1.74990792       0.91126733       3.98256800
Hf       7.37969849       1.70745220       8.75078594       2.44088907       2.53727828       0.11533351
Hf       6.44670627       9.55396497       4.26218700       0.05239040      -3.74259053       1.06573481
Hf       9.77050276       0.16479657       9.83664038      -0.47571971      -0.67984551       4.93568202
Hf       2.08819521       5.05856721       4.16843741       3.42885189       1.30675923       2.85570221
Hf       8.30241703      11.05535232       6.13738057       1.94990295       0.54725649       0.32395069
Hf       1.16509457       1.74548480       1.22283978      -0.94921766       0.62216090       2.41586666
Hf      10.25058293       6.04506050       2.70857737      -0.63753149       0.63212536      -3.27510344
Hf       9.92553927       3.36814296       4.72961019       0.70283773       1.20519803       1.24033326
Hf      10.17931803       6.12339581       6.59039292       1.51843764       0.63817677      -0.14134051
Hf       1.02812157       0.87335108       5.43596022      -0.58507689      -3.47134566       2.79254794
Hf       5.19138160       5.95345063       4.42234068       3.30747663       0.22911217      -2.76436648
Hf       4.56676697       1.88806781       3.50902732      -1.26148154       4.02669685       1.77575005
Hf       3.57913817       7.63286134       1.58982683      -1.30662277      -1.68509434      -2.85350853
Hf       2.97664112       6.13671613       7.31982688       0.02016151      -1.83522224      -0.48292163
Hf       1.61339105       9.69271305       8.68748048      -0.08915875      -0.13848773       1.44778422
Hf       4.54331405       8.55241273       8.91708367      -0.11072130       1.23786011       3.50901406
Hf       1.57834113       4.71404263       0.11754284      -0.24394418       2.07317655      -0.17826063
Hf       7.28541408       3.68598515       3.08504980       0.29949495       1.89579937       1.64761923
Hf       4.29052784       0.05224972       6.52267949       2.27083237      -1.13119773      -2.34586949
Hf       3.55031827       2.31177386       8.46980607      -3.57796141       1.29590158       1.68783785
Hf       7.78511134       7.33704056       8.93738520      -3.39006216       3.32411379       6.78575467
Hf       5.77834641       2.54844702       0.27165844       2.53237643      -0.03605728      -3.82419543
Hf       0.21052236       2.34805426       8.49183202       5.34251654       0.11592251      -2.02044652
O        1.22562807       5.80316487       6.25027297       0.15042788      -0.85423214       1.08590994
O       10.89129628      10.54991809       1.00685858      -1.56777636      -1.49651903      -1.28340148
O        8.22986745       4.14122942       5.37316703      -0.47359197      -0.34358591       2.01930247
O        4.64245217       6.67450962       8.55581159       1.06031027      -0.81288293       0.25214497
O        3.01560485       6.10584958       0.37493517       1.36003179      -0.05247575      -1.53523441
O        4.93363162       3.13717545       9.63070126       1.03695593       0.91008979       0.66354782
O        1.92343329       8.96308881       1.87024544       1.34071277      -0.21516199       0.31771719
O        0.02679413       3.64246095       1.11408110       3.21523443       1.90975887       1.87398775
O        6.43548603       2.55331461       4.64087036      -2.02479497       1.04062816      -3.07537296
O        0.89906180       3.63382218       4.05064199      -1.68284670      -1.29517533       0.11404807
O        0.58128937       6.52862505       1.13905018      -2.09075265      -1.19889566       0.56752800
O        9.75099441       1.79652492       0.77342667      -0.92314447      -2.08172573       1.15385464
O        6.32170859       0.83236381      10.12953271      -2.86094842       0.75302240       0.52531506
O        7.77976691       2.87465018      10.74479203      -3.47850216       0.31223727       1.08948682
O       10.33523346       0.03246501       5.47752707      -0.43338442       1.49567551       0.41648329
O       10.50049165       5.64657888       4.74473945      -1.30946439       1.78885474       0.35109370
O        8.95510271       4.57090136       3.38645116       3.68679021      -0.18480014      -2.79070585
O        0.07730977      11.00433919       8.68893388      -0.18477766       0.41583831      -0.01886100
O        0.67547515       1.38713685      10.60788001      -0.82493478       0.44933639      -3.35724630
O        2.33491766       7.77852166       7.84962006       0.24501680       2.70662093       0.94968281
O        4.01474901       4.06921310       3.93577114      -1.15650802      -3.39970198      -0.61801905
O        7.94476063      10.70785552       0.39410975       0.42361493       0.49459842       0.82964306
O        6.38297351       8.94402631       9.67035076      -0.30232176      -0.88297223      -2.23140555
O        8.32047387       7.94008320      10.96238824       1.52882237      -0.89095144      -1.83714416
O        7.60630924       3.68128273       8.28579260      -2.41653257      -1.06437583      -0.66892574
O        5.03431989       9.51320563       7.29067287      -2.27181022       0.72396539       1.26425532
O        4.41986796       6.13612066       2.58088815      -2.44417021       3.11283726      -0.38122347
O        4.80867281       2.14465018       7.07534645       0.81186145      -1.57802978       0.01581003
O       10.60233276       2.99787656       6.75742485       0.13149478       0.16742861      -1.16750078
O        6.79473657       6.11182469      10.36498727      -1.66635764      -1.47087333      -4.74364400
O        3.04177497       4.53540503       8.82909215       0.44210007       0.29186624      -0.82847296
O        5.22573543       4.43744918       0.71610287       1.74724048      -1.14559797       0.62525083
O        3.66537872       6.21017985       5.43377040      -5.16288376       0.94039431       1.68970732
O        1.33858478      10.32889381       6.76551491       2.42469430       1.51555586      -0.91617628
O        4.48888028       9.61244038       4.58998796      -1.68837095       1.77344069      -1.95790565
O        2.59118381       0.67147882       9.12349729       2.88377410      -0.62475537      -0.98003816
O        7.81850048       1.76144634       6.73093150      -0.54395386      -1.39847108       0.56705805
O        2.85463066       9.03522687      10.51953960       1.48326741       0.88522565      -4.45709455
O       10.17543688       8.13099580       3.02654563       0.59010116      -2.37921505       0.75520643
O        5.97148859       0.29004383       5.60806467       0.18747193      -0.79393503      -0.96502491
O        2.68072648       3.27420321       0.50064794      -0.52064235      -1.65080595       0.88401885
O        5.62273021       5.05432185       6.08293970       0.84512609      -0.84319851       1.73037115
O        1.76025485       9.40777173       4.44302198      -1.42140863       0.75863392       0.13694027
O        0.44407556       8.48034443       9.93975684      -1.19540748       1.14596996      -1.49356082
O        7.38643723       9.39678485       6.05665117       0.87246571      -0.21465782      -0.97618764
O        9.60361112       2.15162607       9.15461731      -3.04190774      -1.46013020       1.56906003
O        3.37928556       0.93958623       4.88248464      -1.53960836      -0.93568342      -0.67263932
O        6.15312130       7.56397942       4.54941778       0.98317410       2.84240721      -0.34589533
O        9.26940386       2.03451075       3.54643423      -2.09596260       1.53074459       0.68430912
O        8.34462056      10.53879160       3.49247964      -4.32509484      -2.24543744       4.10757113
O        1.41049469       6.78895873       3.61731238      -0.87802192      -0.60734604      -0.06469291
O        5.01262782       8.06516141       0.32312286       0.74240958      -0.98886097       0.78336087
O        2.76884074       1.22318866       2.40635395       1.04580839       1.95350686       1.39820858
O        4.24986591      10.78843963       1.75428018       4.06516684      -1.93491002       0.27093358
O        5.97400897       2.14855476       2.12150616       0.50831966      -0.36132632       1.46793854
O        1.89291096       1.79679416       7.12463960      -0.85621031       1.43006088      -1.44759489
O        8.75815769       5.47966125       1.08008860       1.20521824       0.46183988       0.05468436
O        8.57995983      10.98485383       8.26698912      -0.93599329       0.39116383       0.21857874
O        8.36797263       6.32076325       7.53032458       2.23994713      -0.55230728      -0.95580755
O        6.83413737       5.59381822       2.80294142      -0.66297220      -2.18415375       0.25054912
O        0.56688586       3.99137440       9.67366265      -2.42734643      -0.73390332      -1.38766663
O        6.67479542       8.87809706       1.97070457       0.24806255      -1.01443743       2.50646222
O       10.60847103       8.06309754       6.55757691      -0.83253412      -2.92802849      -1.27772853
O        0.33494190       0.80779382       2.94648845       0.82164800       0.26807912       1.91607724
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.22352966 stress="0.0009740822639271408 0.013910406936828023 -0.009921378694230914 0.013910406936828023 0.02191607617047061 0.00846202081218136 -0.009921378694230914 0.00846202081218136 0.03197908622859366" free_energy=-2693.22352966 pbc="T T T" config_type=melt 
Hf       0.34373218       8.19492082       4.70074653       1.87154890      -0.46985573       2.24886256
Hf       9.52343909       0.43312356       2.49632259      -0.45499542      -0.53102811      -1.14134860
Hf       9.64801402       3.47023010      10.83884597       2.05965487      -2.05991922       2.53584186
Hf       6.02896889      10.08598541       0.59346863       2.01573535      -1.35224284      -4.32128766
Hf       3.00687322      10.52222293       3.32534863      -0.03136172      -2.39695299      -2.59089638
Hf       6.61285206       3.44089270       6.48428891      -0.68025976       0.70366301      -0.53564854
Hf       0.28475360       8.64816842       0.70748732       1.46229721      -2.14455031      -1.19123264
Hf       4.91037630       5.19933960      10.20113616      -5.35132758      -3.84724595      -1.49442264
Hf       7.03619168       6.79559384       0.98752683       0.91846463       2.39488186       0.83092469
Hf       7.30969283       1.72626723       8.74199277       2.62491596      -2.32601907      -0.25356970
Hf       6.38061142       9.56575113       4.29503544       1.97211834      -2.92368661       0.90876984
Hf       9.82680679       0.21605995       9.80692212      -2.92312185      -2.21679235       3.18497862
Hf       2.12015539       5.12584278       4.15611920       3.39549959      -3.39624435       4.25863831
Hf       8.31426351      11.06407062       6.13931181       0.21634462      -6.20605078      -0.42393673
Hf       1.15086000       1.70666269       1.23321752      -0.77403425       2.09409297       1.59993401
Hf      10.32256193       6.06498038       2.67934150      -1.58431027      -0.72077779      -0.49655901
Hf       9.90739568       3.42351208       4.73611990       2.17933487       2.50085283       3.39541579
Hf      10.12709630       6.13309534       6.60273889       1.97951291      -3.59653993      -0.37288701
Hf       1.05709664       0.80300576       5.49886048      -3.37062832      -0.07323983       0.35346373
Hf       5.19715089       5.98520855       4.39394442       3.65863834       1.15302762       1.56074971
Hf       4.61131571       1.88508525       3.55466648       0.39389232       5.30906403      -0.79116343
Hf       3.61218698       7.60445530       1.66009663       2.98368590      -0.75803913      -6.50910519
Hf       2.98923535       6.12745412       7.35991389      -2.27856199      -0.29617416       2.00209775
Hf       1.56511456       9.66642119       8.75892310       3.58159680       1.65892434      -2.26364332
Hf       4.51692800       8.53680362       8.91386497      -0.17920564       1.26095741       1.71236497
Hf       1.52885559       4.72411692       0.10181700       0.98402221       0.11461987      -0.23099241
Hf       7.25604403       3.64201210       3.13545558       2.55801939       1.30311243       1.17196072
Hf       4.34918619       0.02476348       6.41976064      -0.07851409      -2.14543115       0.76439533
Hf       3.52918324       2.34924053       8.44822163      -3.31872793      -0.38035226       4.07788345
Hf       7.81405031       7.34575375       8.90068838      -4.10113786       5.11511151       6.95585851
Hf       5.76987324       2.57590293       0.26204721       1.70761066      -0.92516253      -1.37712164
Hf       0.30517487       2.30106089       8.48881203       1.75081558       0.80478387      -1.72749336
O        1.07001920       5.71426243       6.31430197       2.78187086       0.51461675       1.84084480
O       10.82471348      10.37847120       1.10598615      -0.71773420       0.37613913      -0.51777566
O        7.88671996       4.19082802       5.39745723       4.22560205      -0.28883858      -1.83681197
O        4.60161518       6.54899823       8.83138227      -0.36473135       1.86351325      -3.34881073
O        3.62764158       6.10922356       0.17117421      -4.56668557       0.55968257       1.79408710
O        5.04054835       3.10681040       9.48990899       1.42434005       0.61166068       1.88605945
O        1.95338792       8.61097855       1.78573953      -0.44688093       1.76855005       0.26655211
O       11.07249969       3.70080974       1.26537375       1.73317649       1.63251450      -1.78504642
O        6.27996680       2.64268689       4.58387024      -2.18280401      -0.54408536      -1.68025922
O        0.92464945       3.75211100       4.05986945      -1.37419359      -1.36266304      -0.46144118
O        0.46185372       6.49618770       1.07927432      -0.07297115      -1.08843418      -0.65437370
O        9.81229176       1.68972825       0.87674228      -1.36873067       0.40389748      -0.63236484
O        6.25552455       0.81510582      10.09010614      -1.28606693       1.37947565       0.96305375
O        7.84104460       3.19757899      10.83743744      -3.69957931      -1.13662606       0.86799642
O       10.15835927       0.07022136       5.58373205       1.83221026       1.63100791      -1.04952310
O       10.38361225       5.48480830       4.83110074      -0.29346515       3.46424076       1.06021974
O        9.13078596       4.67250721       3.44711917      -1.67665516      -1.90948420      -4.58914724
O        0.14868708       0.05665191       8.68856589      -0.35324362      -0.14126993      -1.60416616
O        0.54226833       1.39772897      10.53777816       0.00238592       1.64271407      -1.17435503
O        2.58076230       7.97328852       7.65159140       0.06244117       0.61396341       0.60905958
O        3.94966293       3.94746133       3.76942553      -0.13581805      -1.53302748       0.33259607
O        7.89072318      10.57988872       0.54469885       3.13046757       2.61179585       0.01430854
O        6.27464325       8.89043448       9.78388439       0.08015701      -0.38916050      -3.68036454
O        8.40433656       7.94260358      10.81563463       0.26668310      -2.29871901      -2.21115219
O        7.56926387       3.51071209       8.26087362      -1.72962775       1.78681219      -0.56983012
O        5.07886630       9.59456848       7.19957505      -2.28622777      -1.29643362       3.37486377
O        4.45339928       6.28442453       2.67530907      -2.58076674       0.58998484      -0.53400330
O        4.72137806       1.97508699       7.11090043       2.18822154      -0.37245926      -1.64051967
O       10.92256370       3.08988163       6.54206777      -0.97852999      -1.47442375       0.92583329
O        6.58018056       5.84246615      10.37200936       5.87913996       3.54506404      -0.98706744
O        2.96376532       4.37125124       8.92103457       0.21808195       0.36432685      -1.20379019
O        5.34807833       4.33857041       0.83562439       1.02390790      -1.37983661       0.28889574
O        3.58952113       6.28466678       5.62426280      -0.56147621      -0.13177059      -3.36588692
O        1.14001597      10.46014528       6.50644682       2.65122895      -0.98160872       2.06891970
O        4.36176975       9.68285024       4.62271589      -0.77559027      -0.54923482      -2.48942415
O        2.52218515       0.39356848       9.16718399       3.27400519       0.58325166      -0.51632190
O        7.88483782       1.62551965       6.67419251      -2.35672800       3.67803714       1.71034439
O        2.84741641       8.93327624      10.18059049       1.94098203       0.54096587      -1.86382664
O       10.43826161       8.26810631       3.20516145      -2.56393070      -1.60387103      -3.22335178
O        5.91313936       0.21643160       5.54348187       3.30705191       0.65035930      -2.11274772
O        2.66647459       3.32148093       0.75608492      -2.25458512      -0.11616646      -0.68172616
O        5.68450051       5.07768614       6.04439594      -0.39990853      -1.13078823       1.76850692
O        1.61033907       9.54236897       4.35026261       1.02718406       2.00994504      -1.19068901
O        0.45366968       8.52584863       9.65279242      -3.72678459      -0.85593835       4.00695001
O        7.28529078       9.20936475       6.28901233       1.47576392       1.94834429      -2.63947388
O        9.51665125       2.03610033       8.97619520      -1.25364984       0.54882343       2.30946438
O        3.55329993       0.75346269       4.71195566      -3.68399689       1.29095586       1.17700693
O        6.33509589       7.56996042       4.32460598      -1.17235968       0.20197169       0.26129450
O        9.30711411       2.15029185       3.57047840      -2.43658786      -2.27063730      -2.16698865
O        8.08697188      10.69018932       3.64468687      -0.23281765       0.28533670       1.36125779
O        1.17670501       6.57940315       3.63706332      -1.32720349       2.99933605      -1.55713835
O        5.15554016       8.10807303       0.38465691      -2.47289428      -1.56557849       2.45818177
O        2.71119449       1.21505572       2.46869218       2.36476451       0.33756054      -0.00915882
O        4.56800066      10.82349444       1.56278722      -2.34645950       0.29679584       3.61564209
O        6.00481331       1.97184841       2.09736125       0.63492471       0.80831740       1.05390298
O        1.89405391       1.84558448       7.42956645      -0.29886727       0.69868875      -3.57618203
O        8.66580629       5.78438727       1.19993045       3.17772359      -0.13658181      -0.00805646
O        8.50220199      10.78715495       8.30628507       0.46436322       1.69393727       1.06189760
O        8.40649561       6.28759591       7.58344701       1.27519599      -1.89005859      -0.76522459
O        6.94271555       5.46758285       2.74509480      -2.83916390      -0.73009860       1.11446958
O        0.49077570       4.10373298       9.55216557      -2.01104232      -0.76878724       1.33414339
O        6.71272693       9.01643960       1.92086582       0.75564530      -3.38533012       4.65732103
O       10.35325298       7.89671895       6.38570616       0.62550684       2.63733574      -1.02185627
O        0.48973204       0.90188464       2.95995216      -2.18178975      -0.88479730       1.32435102
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.34593401 stress="0.03669381225313658 0.011166299862163113 0.004523286700052689 0.011166299862163113 0.06042573623478504 0.0019133050128202198 0.004523286700052689 0.0019133050128202198 0.04658365127231297" free_energy=-2683.35398641 pbc="T T T" config_type=melt 
Hf      10.49937080       8.23752966       4.38395032       2.65974325      -3.34446103       0.54401763
Hf       9.59116262       0.16372571       3.95426627      -0.49567686       1.22338586       1.13768614
Hf       8.51174013       2.49861838      10.98012886      -0.16309617      -3.14711513       0.88324468
Hf       6.46675134      10.32607331       0.32902744       1.91169361       1.35577981      -0.32049706
Hf       3.71370553       0.54725089       2.55437625      -0.47290162       1.25613200       0.62422815
Hf       7.50549568       3.83718327       7.50351990      -0.62243072       1.72112144       0.16609812
Hf       1.50612210       8.24118721      11.01998795      -0.29470029      -3.91276565       2.82253296
Hf       4.78755467       5.63936374       9.60478683      -0.39121129      -0.86157741       0.45448494
Hf       6.68268489       4.93977245       1.14126000      -0.30196083      -0.03281426       0.59189048
Hf       8.75917401      10.72369388       9.23715066      -0.06909159       1.16086637      -2.77360154
Hf       6.95415994       8.32048798       3.37920393       4.37598962       1.78707834       0.78919665
Hf      10.21428820      10.83370647       0.98204045       0.48264235       1.14969094      -1.95609201
Hf       1.32796467       5.76764610       2.72514860       4.06339534       0.94550837       1.77416946
Hf       9.87749148       9.43659529       6.75882071       4.06189915       0.05924707       1.47091307
Hf       1.09830594       2.60840238       1.67166997      -0.79217003       1.05592738      -2.83875823
Hf       9.78403412       6.30736429       1.31742798      -0.06227425       0.16560778      -2.05818104
Hf       9.99287082       3.50125992       4.12006595      -3.33302385      -0.46762644      -0.39780871
Hf       9.85826425       6.01569289       7.27434523      -0.64816450       6.05346768      -0.30262402
Hf       1.94233252       0.46556325       5.39683677      -3.03221790      -2.60241145       0.66971289
Hf       5.18367107       6.33021819       6.27688128      -0.20765963      -0.17731577       0.11630437
Hf       3.60955487       4.42849607       4.39141549       1.28817607      -6.72735361       1.15945243
Hf       4.18067631       7.90550323       1.56075557      -0.88899049      -1.38567144      -3.72185150
Hf       1.66221392       6.60308844       6.34114408      -0.54751767       1.22474394       1.33699563
Hf       1.63412544       0.40198900       9.48067186      -4.01795792      -1.42294262       0.23368102
Hf       3.83602533       8.81503474       8.55219169       2.88333524      -1.83972689      -2.89270377
Hf       0.92428158       5.07108124       9.54238307      -0.13645462       4.39025986       1.51444988
Hf       6.68547095       3.17703699       4.60994917      -2.11467608      -0.82237342      -4.19923167
Hf       6.41976075       0.01690012       6.15651294      -3.17736044      -2.02493515       0.41883031
Hf       2.98309329       3.07031363       8.11292440       2.42423359       2.90902612       2.31531961
Hf       7.41079485       7.32227428       8.94841639       4.18191942       1.93245669       1.84380645
Hf       4.75994047       1.99894611      10.78605432      -0.18659598      -2.46850986       2.54920918
Hf       0.06504665       2.80913457       7.35188092      -2.45316441      -3.34260402      -4.12914362
O        0.54347326       6.80729969       8.22480615      -0.46880253      -3.64810688      -0.50017958
O       10.12001645       9.87770340       2.53840794      -0.00136730       1.00343885       2.69317832
O        8.63435461       4.06150312       5.67866835      -2.56128237      -1.40024511       1.22336800
O        5.69164901       7.02687058       8.36433840      -7.91952959      -0.46690757      -5.16291523
O        2.96698791       6.15600677       9.00632755       0.52508167      -1.22415311       1.94782515
O        3.91291613       3.49539011      10.04426638      -1.59530260       2.43432619      -3.03880382
O        3.05618814       9.54890145       0.96179534       1.02583752      -0.85479682       2.11288110
O        8.60570521       4.94479954       0.60505019       0.63676665      -2.18473884      -0.59046624
O        5.56893123       4.78419890       5.26987597       0.68450509      -0.12164916      -0.01003204
O       10.89595628       4.43421460       2.56495082      -0.12947673      -0.38934317      -1.17147096
O        0.04361128       6.59046100      10.72463501       1.34477155      -0.59964510       2.03933596
O        0.83590763       0.42648779       1.17052275       3.32942608       1.04823379      -0.44439255
O        6.89707706       1.12149562      10.48954698      -1.69699281      -0.42690687      -2.69402811
O       10.28312969       2.02953964       1.26384926      -1.83899103       1.64085063       1.52163949
O        0.04016432      10.13509229       4.95993192      -2.30878785       0.86758926      -0.07647733
O        0.11728093       3.90253749       5.34350597       2.63099898      -0.11221424       4.56407267
O        7.23058089       4.40728828       2.91487226      -0.38125187      -1.21551546       0.68351350
O       10.17564104       9.41680248       8.77808268      -4.49946186       1.94926541       1.00769100
O        1.60889389       2.37524260       9.55378836      -1.90463645       0.10089601      -2.77449043
O        3.07078947       7.97139482       6.91916655       2.44309627      -0.01899977       1.56424600
O        2.07619023       3.46545447       3.24319649      -0.11225249       2.08716150      -0.46503069
O        5.44294766       0.54608661       1.34601740      -3.17100816      -0.88779770       1.37102117
O        6.76182715       9.52683706       9.51302546       3.03575178       0.38038565       0.98897076
O        9.22943947       7.00889516       9.21366409      -0.18366426      -1.18103446      -1.66137198
O        8.04260141       2.79348415       9.10375657       0.19503717       2.10071498      -1.62375577
O        4.94490773      10.03524396       7.13804289       0.45877263       0.80252408       1.61485270
O        2.59075918       6.75347828       1.27712715      -2.11986668       1.28563632      -0.17276723
O        5.43247183       1.83933247       5.83003998       4.84065389      -0.93513888       1.90695243
O        9.82370050       1.29474113       6.62164023       2.68446623       3.18505976       1.15388458
O        6.82889002       5.95045908      10.11478642      -1.19425870      -1.10913509       1.62920147
O        1.41518390       4.26870682       7.83110959       2.76497921      -0.34317504      -1.01580786
O        5.93469569       3.44304532       0.01879659       3.80242845       2.72812506       2.41757849
O        3.33604572       5.31055179       6.30980147       0.90393602      -0.15633580      -1.33966089
O        0.62806181      10.74638439       7.89880569       3.47391028       2.90952315       0.34728729
O        6.22783216       9.87822412       4.73554309      -0.05703572       0.64001345      -1.66419911
O        3.39637384       0.84137968       9.82507526       3.58552749      -1.19644410      -2.04378343
O        8.30114357      10.70955039       7.02967653      -2.04351681      -1.11604642       2.69435172
O        2.33948480       9.16442181       9.64706734      -1.11929636       3.58354282      -2.63010801
O       10.77514564       6.71306493       2.93811647       2.53426138       1.92091069       0.41349730
O        8.63010359       9.56814467       4.26348146      -0.28790719      -1.54321979       1.43945503
O        1.08455366       4.20518010       0.17576267       0.19581271      -1.47311881       2.25380240
O        5.23937674       4.24234821       7.80107143       1.51608701       1.12920083       1.56356571
O        2.70938455      10.51545175       3.95414020       0.57783650       0.08999787      -2.50054456
O       11.07003074       8.85521984       0.70045156      -1.11419001       1.97557347      -1.08010619
O        9.02581024       7.72005335       6.24428798       0.35327292       3.25535216      -0.12804274
O        9.93671130       1.22166473      10.26176285      -1.85492179      -2.96355140      -2.94874064
O        3.26752556       1.50400425       4.94871668       1.53993351       1.81558100      -2.68667945
O        5.97154879       7.20580630       4.43021793      -1.56782875      -0.84595953       1.75475024
O        8.09639972       1.87774593       3.93246458       0.84714617      -1.04481090       0.83515026
O       10.83077845       6.37868862       5.66345612      -1.47346819      -2.98990895      -1.43677926
O        1.52040831       7.33593671       4.50039465      -0.11460966      -1.11513373      -3.79657678
O        5.24537818       6.22892679       1.27577082      -0.23597311      -0.15305628      -0.00445002
O        3.14495029       1.96322041       1.12601744      -0.03759044      -1.46573302       2.07696983
O        4.51957511       7.98500226      10.55477291      -0.43751000      -0.54438274      -0.07958938
O        4.84214116       2.86331276       3.76206533       1.08569529       1.44841892      -2.05084781
O        2.08166173       2.09501003       6.85050211      -2.18170333      -1.89415089      -0.40399858
O        8.59788838       7.04765273       2.64197813      -3.31031631       2.01515056       0.05487597
O        8.09548902       0.46521970       1.02524098       2.46533119      -2.98742917       0.89994595
O        7.67737299       5.89649127       7.16493266      -1.11620068      -1.60318371       2.46788594
O        3.42586629       6.01098369       3.61543645      -0.56191226       1.88444785      -2.42386477
O       10.21924398       4.37086937       8.08920646      -0.63965867      -3.47694716       2.63438816
O        6.64682612       8.55216359       1.27107484      -1.48267987       1.81017499       2.59473673
O        0.57845821       8.18718242       6.38018656      -3.76072764       6.41256801       0.20685383
O       10.77889327       1.76667392       4.27256953       2.07892597      -2.62584313      -1.88349857
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.82563557 stress="0.06150189069092676 -0.009544016016389496 0.019491749963500657 -0.009544016016389496 0.06153358267752849 0.010085756376804074 0.019491749963500657 0.010085756376804074 0.054449925730685085" free_energy=-2689.82563557 pbc="T T T" config_type=melt 
Hf      10.86544628       8.55798364       3.62644910       3.06755350      -2.40609498       0.03841232
Hf       7.79549530      10.97402557       4.12215736       0.69390428       1.52827649      -0.55669911
Hf       8.48876927       2.54132096       0.12008499       1.76036287      -3.24098138      -1.57200651
Hf       6.94964290       9.61702362       0.43607880      -1.26502210       3.03122744      -2.44633147
Hf       4.47819020       0.61738872       2.70078376      -0.76967372      -2.34338855       3.65380359
Hf       7.44562840       3.37462857       7.43738561      -4.18474387       0.22691209      -0.55415904
Hf       1.96534425       8.86246474      11.08722742      -0.10436932       1.25736938      -2.76472272
Hf       4.41342101       6.25176736      10.27108140       3.51715616       1.87603229      -1.29847408
Hf       6.90928120       5.31546214       1.13247227       0.06258745      -0.97763544      -6.70374777
Hf       8.50942379       0.71832324       8.52322084      -3.55314236      -2.78951207       2.89366929
Hf       7.12564082       8.04587187       4.07290442      -3.20742036       0.77892444      -1.30293009
Hf      10.25464224       0.19940742       1.60759521      -1.79951624      -0.53719150      -1.20068265
Hf       1.51643753       6.13006269       1.83068370      -0.30238967       0.99410663       1.41594383
Hf      10.08662008       9.93945616       6.61200412       4.97333437      -5.66615698      -1.81168534
Hf       1.35754943       2.55940601       0.77283009       2.39485340       1.41321500       1.05509627
Hf       9.98029803       6.15860246       0.18920772      -1.43226817      -1.28884320       0.07541391
Hf      10.18355427       3.09458716       3.73135762       0.66464142      -1.70807377       0.64817887
Hf       9.70033238       6.20545143       6.92545633       0.45244878      -3.08803490       0.17978808
Hf       2.53937928      10.26137887       5.30981837       0.97369095       2.69407013       1.64835036
Hf       5.03518904       5.80234825       6.05180779      -1.86469086      -0.42439347       2.51953610
Hf       2.43781264       3.42265315       4.72904949       2.64258443      -2.39590184      -3.41444683
Hf       4.43027747       6.75837897       2.79116659      -2.33286301      -1.99740960       2.99964124
Hf       1.50279943       6.74582829       6.37323544       4.50704850       1.22295486      -5.68440189
Hf       0.22376304       0.13151638       9.44895871      -1.67017290      -3.45722610       0.50451186
Hf       4.15931291       9.92591492       9.28861520       1.92606264      -3.09609987      -1.02906303
Hf       0.99680750       5.31141272       9.28053513       0.31722533      -1.64856215      -1.59428658
Hf       6.45380867       3.19887600       4.01746532       0.82709684       1.04606302      -1.30207407
Hf       5.36586604       0.26411141       6.56478127       1.20405370      -4.06383159      -0.74468652
Hf       3.63014341       3.67093675       8.82388334       5.04956270      -1.01532409      -0.83117908
Hf       7.64087433       7.07941309       9.18515653      -3.91269353       3.04973887       0.26224405
Hf       5.03641963       1.93007607      11.01464407      -0.66465954       0.76172696      -0.13239207
Hf       0.64441889       2.47966062       7.06498714       1.46323583       0.68233909       0.35799756
O        0.68417813       6.83468707       7.99410754      -0.38138192      -0.12962012       0.64226275
O        0.27735508      10.03859550       2.55611745      -0.58931161       0.16601416       0.28314125
O        8.52566957       3.00116835       4.88458049      -2.75608277      -1.06500636       0.07933079
O        5.40222563       6.98417833       8.51291574       1.13631514      -0.11536418      -0.41893834
O        2.69189818       8.55074917       9.23159441      -0.16309406       0.51048659       2.77921126
O        4.58233853       4.08940111      10.84928180      -0.87991014       0.57402428      -2.62959171
O        2.79966941       9.95361153       3.56022417       0.79427803       1.02190583      -2.29081574
O        8.82778936       4.32585501       0.25186818       2.19265962       6.16637434       0.21477764
O        5.13951098       3.62839267       5.17252003      -0.57902084       2.03568683       1.71050015
O        9.94710971       4.78351624       4.06469705       0.17970191       3.15986827      -1.56042856
O        0.87531965       6.55087482      10.74747013      -0.22932158       0.65893590       1.60345844
O        1.00045284       0.67034132       0.15436306      -1.44282630       0.49144569      -0.38535597
O        7.22058046       0.37094906      10.60865642      -0.60698398       0.79712800      -0.89924973
O       10.26706952       2.53114970       1.49111501      -1.30497060      -3.63668364       0.60580041
O        9.17914032       0.20833665       5.93925750      -2.45086592       2.40654792      -2.53328150
O        0.56870281       3.47249645       5.47651686      -0.69453488      -0.78456864      -3.67600042
O        6.71555021       4.98064353       2.87674126       0.37820449      -2.08624625       3.73649009
O        9.63269404      10.09467050       8.30706825       0.44700789       2.31963803       4.59877988
O        2.11579574       3.19823766       9.72930468      -7.29791318       0.25833469       4.09286065
O        4.09221817       7.39084664       6.03244972      -2.37148734      -0.85684424       0.13304274
O        1.69938013       2.96677809       2.78663622      -2.18657371       0.77614298       1.10651689
O        5.45814879      11.06953024       1.01988111      -0.57737271       2.40742238       1.62134395
O        7.71286043       9.00125603       9.51730681       0.39099586      -3.77185307       2.37850322
O        9.79678274       6.22097978       9.16503904      -2.06536485      -0.26194389       1.95399861
O        8.09551435       2.84938587       9.17122419      -0.23825361      -0.92893328       0.01965777
O        4.18664531       9.80765376       7.17824176      -0.43435911       3.21761712       0.24948741
O        2.95500826       7.25186931       0.87575861      -1.25505502      -0.76382125       1.17373302
O        6.27699391       1.87448658       6.94043965       1.75757523       2.38876667      -0.15031489
O       10.24936378       1.74033275       8.24913177       2.75306175      -0.85959805      -1.12663206
O        6.24372594       5.70669108      10.25109676       3.85494290       0.08868386      -0.08328844
O        2.94809691       5.73038336       8.95047959      -1.31357206      -1.79859206       0.12412743
O        6.88712784       3.21402526       0.78123328      -3.74813306      -1.73277189       1.29117553
O        2.69878287       5.22092293       5.45555021      -0.72182443       0.87956545       2.08551804
O        1.11472167      10.35675114       7.56462887      -2.41961656       2.92304744       2.06126140
O        6.62815549       9.48752590       5.06610024       1.31943845       1.81565573       2.14337045
O        4.29642698       1.53441162       9.18512432       1.22597268       0.22801724       1.15950566
O        7.13614642      10.77135458       7.72247865      -2.33915190       0.41134029      -1.54920160
O        3.39429909      10.41611014      10.90944976      -4.02281025      -0.62778921       1.57495636
O       10.80943271       7.18963761       1.89350088       0.96216338      -1.07539788       0.31342260
O        8.92268957       8.76322699       4.11076951       3.04249662       1.15589538       0.02234980
O        0.35622411       4.28282576       0.76196595       1.55549090       4.91355287      -1.21264464
O        5.20986285       4.22795003       7.77195163       2.34829131       0.75670096      -1.32767945
O        1.87593365       1.19615661       5.28654828       0.43368029      -0.10647454       1.12987344
O       11.07064542       9.30534404      10.71457782       3.00034831       1.82554172      -0.50116393
O        8.66801655       7.70962918       7.00560981      -0.81249577       1.56152380       0.95845607
O        9.48974860       0.73763533      10.37355729       2.85833045       0.02320771       1.04495341
O        4.73439459      11.10478798       4.68572933      -2.58065530      -0.27174517       2.69714803
O        5.85268872       6.56568775       4.39338949      -0.15784823       0.37693589       0.02640884
O        6.28722715       1.25625969       3.92499175       3.97220019      -1.65517460      -1.90502558
O       10.86995876       7.00394370       5.48177976       0.14411140      -1.14104586       0.44588139
O        1.97888238       7.39409989       3.57688881      -1.20160425      -2.52560807      -2.91292371
O        5.26151788       6.61981884       1.14324922       1.19507640      -0.75377690       0.07736098
O        3.35884697       2.35480022       0.80054581       0.09050776      -2.97248087      -0.28504649
O        5.40206991       8.79362203      10.44523539      -0.57173496       0.72398499       0.53404711
O        4.14752086       2.37909375       3.14380679       1.08781245      -0.81243304       0.76676810
O        2.50315719       3.10808231       7.37496485      -1.66986873      -0.83426139      -3.15953437
O        8.09647236       6.86482242       0.51823461       1.83777785       0.86838499      -0.32879763
O        8.59353984      10.24784396       1.80756378      -1.31674361      -1.35257286      -1.23415485
O        7.85982175       5.05058077       6.74410187       1.52855874       2.93602890      -0.08822048
O        3.88876477       4.75740610       3.10386850      -1.16754137       5.44409541      -1.12061881
O       10.98797267       4.40205648       7.51972302       0.78905074       0.20579909       2.09282898
O        5.91841726       9.08739483       2.76970400       2.33612283      -2.54335116      -1.00299524
O        0.83020965       9.19590148       5.44645293      -1.90954914      -0.59618622      -1.55921827
O        9.17435348       0.89801071       3.16789105       1.41188271       1.14754806       1.10019338
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.90361192 stress="0.05730887714124358 -0.008820985274983735 0.01342039939970144 -0.008820985274983735 0.06650492360623517 0.013029182469019338 0.01342039939970144 0.013029182469019338 0.04640939896056684" free_energy=-2688.90361192 pbc="T T T" config_type=melt 
Hf      10.84968944       8.54545828       3.65303063       3.83287456      -1.48011017      -0.55418533
Hf       7.78235493      10.92984992       4.14038026       0.00722371       1.54851397      -0.19200331
Hf       8.50696140       2.52494411       0.12561869       1.73376842       0.48399671      -1.61791907
Hf       6.95233466       9.60888813       0.43323308      -0.41232846       2.52129703      -2.50369820
Hf       4.49900045       0.63513533       2.75886141      -1.18299395      -2.26199558       3.62108295
Hf       7.45728427       3.41889418       7.41523403      -5.06960868      -0.31066827      -1.42294356
Hf       1.97367346       8.89034574      11.09765826      -0.90450738       0.40949935      -2.09800405
Hf       4.42293959       6.26907723      10.27955556       3.47153361       1.94024764      -1.54563177
Hf       6.88893223       5.32446990       1.12618216       1.41189785      -0.74140461      -5.70070987
Hf       8.48823512       0.69657297       8.53125904      -2.17299654      -1.95946648       3.12636279
Hf       7.15176718       8.03977447       4.09324805      -3.77957038       0.52047265      -1.76890858
Hf      10.23562205       0.19849906       1.62856752      -0.46637735      -2.00364171      -0.91299919
Hf       1.52962467       6.14618295       1.84421261      -1.08661707       1.61553194       1.09932540
Hf      10.05443742       9.93451048       6.62508929       6.49442035      -7.66231134      -2.60079086
Hf       1.37295204       2.54261219       0.74008673       1.30297593       2.20724192       0.72033739
Hf       9.97906545       6.17199986       0.16804015      -1.16298889      -0.94499533      -0.44513399
Hf      10.14878659       3.06838294       3.67847045       0.26861412       0.42307908       1.30448722
Hf       9.67430421       6.17801018       6.92434271       0.97281590      -2.28078605       0.50982322
Hf       2.57746319      10.26779194       5.31782258      -0.14122309       1.23915817       4.24789717
Hf       5.08432536       5.81617984       6.09144174      -2.49324766       0.11874008       2.38879881
Hf       2.41062275       3.40067829       4.71190679       2.38910726      -0.71541360      -2.20585443
Hf       4.39691131       6.75480428       2.75577134      -1.88106595      -1.79613693       3.71273011
Hf       1.51092438       6.75006498       6.36050393       4.33049979       1.51488529      -5.68437258
Hf       0.21038963       0.13218327       9.40881193      -1.85313839      -3.66318920      -0.35143346
Hf       4.17083072       9.93282560       9.30566971       1.95429208      -2.97942005      -1.23619371
Hf       1.05636522       5.33223530       9.27255625      -1.83986943      -1.24526837      -0.86678416
Hf       6.47462192       3.21785964       4.00925041      -0.01556902       0.91109986      -0.17001811
Hf       5.35019651       0.25675787       6.59747976       1.37793136      -3.53887635      -0.06838259
Hf       3.60147591       3.71043029       8.81270530       5.10819722      -2.41385871      -1.20520152
Hf       7.60863013       7.08554192       9.14439052      -2.98743627       3.48197534       0.62471744
Hf       5.05365441       1.90684318      11.00768818      -1.82176819       0.79097035      -0.03293469
Hf       0.62760219       2.45271653       7.06122985       2.27657201      -1.63836444       3.74428510
O        0.74890178       6.92950009       7.98936724      -0.39452922      -0.99685706       1.69368871
O        0.41551047      10.00607195       2.53620667      -2.51497565       0.84892703       0.16157135
O        8.52226638       2.95796327       4.90844417      -2.57288479      -0.80998793      -0.22853517
O        5.43864188       6.96956755       8.49239372       1.16176636      -0.01628901      -0.88838592
O        2.81902559       8.47379062       9.29011392      -0.58787007       0.72935369       2.48924803
O        4.68797836       4.17375252      10.71444697      -2.21002379      -1.21841578      -1.39623753
O        2.77711408       9.97311611       3.62300058       1.41512673       0.37283191      -4.78927944
O        8.92610298       4.42023250       0.14689868      -0.07939181       1.67966876       0.62661775
O        5.11462121       3.63988237       5.17088736       0.09696981       1.60796575       0.49050762
O        9.96360163       4.79414135       4.12121468       0.34254446       0.67039205      -1.99722646
O        0.83562372       6.53668957      10.80852135       1.04619991       0.33745772       1.00227234
O        0.93631921       0.71607511       0.13042842      -1.34753119      -0.73393193      -0.62333437
O        7.21807919       0.32606976      10.53868930      -0.99907412       1.36851508      -0.18544265
O       10.22324764       2.55617298       1.49703236      -2.02850704      -3.58286409       1.05767885
O        9.09774825       0.14073263       5.96403609      -3.80671657       4.06384285      -3.37995233
O        0.56320354       3.48862549       5.67237657      -0.01850040       1.17290899     -10.09703369
O        6.59635214       4.94297993       2.90907276       0.64309717      -1.46712347       1.45492800
O        9.75466151       9.96729106       8.32720495      -1.02271767       3.69924091       6.72006522
O        2.04726770       3.36166547       9.79834510      -4.95233375       0.16993449       2.34299405
O        4.04609307       7.38406103       6.01338689      -1.65751879      -1.10767018       0.19000545
O        1.69731904       2.97472787       2.76091017      -2.39472799       0.90838781       2.41822989
O        5.40561883       0.01444161       1.09531350       0.21948633       2.39751947       0.23662459
O        7.76758121       9.01058446       9.59749350       0.41279134      -3.84169157       1.89588842
O        9.80584392       6.11469895       9.17910011      -1.70210004       0.32622998       1.27911037
O        8.09727365       2.82740690       9.08701929       0.19624564      -1.07303104       1.31889589
O        4.20607280       9.77913076       7.14371677      -0.48582974       3.18155502       1.20075393
O        2.99129188       7.28298222       0.82007893      -0.99274032      -1.19466493       1.89732795
O        6.22613817       1.87513081       7.06450630       2.06051431       2.42100446      -0.62835287
O       10.30639401       1.67710004       8.20169966       1.22113408      -1.43091124      -0.23683120
O        6.24626076       5.69656869      10.19894112       4.72770318       0.65905055       0.77997392
O        2.99402197       5.63627167       9.01830287      -0.89108863       0.04154074      -0.48520760
O        6.86503446       3.24270943       0.79014729      -2.01003007      -1.98237104       0.61661336
O        2.75250499       5.25446480       5.55778430      -1.00209122      -1.17201011       0.60287924
O        1.03017455      10.32414129       7.58074025      -1.24464492       3.57234024       2.77320994
O        6.63136819       9.48968328       5.07628227       1.09294935       1.96105236       2.26379574
O        4.26265163       1.50770368       9.18018131       1.25256958       0.27690283       1.61708414
O        7.13054140      10.82026508       7.79727448      -3.00404960      -0.94851708      -2.04882145
O        3.41269504      10.39141308      10.96165927      -3.81898868      -0.59797350       0.97672836
O       10.83175767       7.32552597       1.96153242       1.05196227      -2.32657583      -0.00756073
O        8.88706728       8.75009539       4.14462539       4.44560292       1.96854572      -0.06398442
O        0.34634486       4.22284530       0.69383011       1.62099264       5.16475708      -0.61132194
O        5.27823206       4.19866273       7.66339111       1.14335605       0.88937917       0.02209809
O        1.89532582       1.04706944       5.27001881       0.11521454       1.90589837       0.97266539
O       11.00721723       9.13483039      10.77582075       3.66102497       2.45890267      -0.46230306
O        8.73171221       7.77108837       7.15558668      -0.57154940       0.52708745       0.37696904
O        9.49395385       0.85130380      10.36423774       2.40051263      -0.38319600       1.26831934
O        4.72126154      11.04670722       4.77444084      -2.06906101       0.49504004       1.48348936
O        5.93095506       6.60080632       4.44946471      -1.18718716      -0.60917425      -0.07749289
O        6.18661485       1.29858052       3.82966291       4.32450989      -2.10598751      -1.33142607
O       10.87736995       6.91595218       5.48040744      -0.34216455      -0.74516837       0.12414398
O        1.94181158       7.44826718       3.55334847      -0.72695168      -2.83122172      -2.79068071
O        5.31298697       6.57903217       1.15244658       0.58880062      -0.05530949      -0.20964102
O        3.26519779       2.32200143       0.77485164       2.71161220      -2.26609609      -1.33427147
O        5.50134243       8.82302351      10.33095089      -1.58864869       0.73900927       1.00566449
O        4.10199656       2.40970672       3.03465780       0.84418597      -0.38978703       1.28712072
O        2.42786686       3.20349590       7.35257846      -0.22456054      -1.14491271      -1.79847813
O        8.17168838       6.91803848       0.50932048      -0.14687134       0.23058075       0.28624025
O        8.60182828      10.21847024       1.69636659      -0.42404178      -0.60932081      -0.63695961
O        7.85294861       5.13585587       6.71970615       1.19162938       2.29477118       0.03068031
O        3.81225529       4.84721757       3.04321693      -1.29938323       5.05336707      -1.12827440
O       11.00001253       4.40207536       7.49280493       0.11927882       1.30367764       3.31928920
O        6.07748886       9.10119288       2.71612595       1.96626882      -2.05594173      -0.96968469
O        0.74714314       9.19546685       5.56092902      -0.96357649      -0.73099530      -2.56174427
O        9.13821792       0.88147347       3.18790901       1.54739450       0.83955553       0.76934622
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.74380228 stress="0.0595270326141561 0.0077983227740280854 -0.014181954451847162 0.0077983227740280854 0.04952931770429689 0.012088194427858676 -0.014181954451847162 0.012088194427858676 0.060318847513668575" free_energy=-2688.74380228 pbc="T T T" config_type=melt 
Hf      10.85136166       8.01573141       3.57431600       1.67035828      -3.41160098      -1.73510882
Hf       8.27067756      10.93188613       4.52170973      -3.23544224      -1.81519951       3.03987994
Hf       8.43867994       2.97393581      10.69971913      -1.87621801      -0.76919031       0.30566610
Hf       7.53851728       9.84969257       1.13714715       0.14745324      -1.69571151      -0.39687393
Hf       4.66366217       0.41066964       4.05595298       0.19366032      -0.18538755      -0.51877688
Hf       7.10875715       3.69737633       6.86891638      -3.34054272      -2.74179067       2.11857220
Hf       1.86081727       8.83745557       0.65177054      -0.44452013       2.60607130      -0.70874597
Hf       4.93459396       6.99002570      10.38397857       1.24144395      -1.96117539      -2.50632184
Hf       6.41665123       4.96362957       0.71089295       1.08748424      -4.55353863       0.40788498
Hf       8.32691705       0.73960767       8.33064136      -2.98055723       0.71189121      -2.46418194
Hf       7.54013485       7.78798449       3.98329955      -2.35882481      -1.24599725       3.88164678
Hf      10.93542905       0.22661441       1.72827334      -2.16297960       1.85860388      -0.17743827
Hf       1.03443734       5.96028934       1.20314526      -0.52304768       2.76184793       0.69052098
Hf      10.18736400       9.16827485       6.51272494      -5.36269178       2.48240256       0.77978431
Hf       1.62257031       3.01130484       0.24323074       0.79283412      -2.38516325       3.53655094
Hf       8.88613870       6.76695510       0.13421481      -0.00206731       4.89011732      -2.87295261
Hf       9.43026486       2.61037238       3.07733383      -0.32974397       3.17563685      -0.38503728
Hf      10.17334703       5.66501615       6.96629965      -1.70241543       1.00657040       2.51548224
Hf       2.30769467      10.23768980       6.05535660       1.03972166       1.14614113      -2.72241471
Hf       4.96529068       6.21851661       6.84561952       5.05660915       1.67022804      -1.11811800
Hf       2.30600868       3.52583358       3.85072763       0.90641415       0.27495538      -3.29456782
Hf       3.82738356       6.20504368       2.60386134       2.55336242      -0.48858310       1.59342383
Hf       2.12720592       6.20597448       5.93681465       2.28059159       2.13517710      -2.59598847
Hf      11.02983532      11.04348363       9.49302461       0.45592617       3.25205479      -2.26518153
Hf       4.32074172       9.88188945       9.89122576       2.37327330      -1.20607581      -1.73443112
Hf       1.46699754       5.96603075       8.92744275      -1.75020696      -0.44069040       1.90958343
Hf       6.13743855       3.43231880       3.78632720       1.13240241       0.10344970       2.64207511
Hf       4.95688561       0.47724478       7.22017715       4.30594310      -1.75111907       0.78203672
Hf       3.60355332       3.26108705       8.79759203       2.08368122       2.91982573       0.15430473
Hf       7.78235093       8.59104667       8.72108800      -2.94588768      -3.95954991      -2.07897337
Hf       5.40920996       1.35324187       0.74472251       1.51689988       1.05293509      -1.97462919
Hf       0.45898957       1.80882858       6.67523683       2.90263600      -0.23096643      -1.72461969
O        0.94847081       7.01777774       7.33913230      -0.26924737      -0.43108572      -0.44147318
O        0.98660048       9.96342235       2.25757124       1.29170692      -2.01700092       0.13027113
O        8.63956464       3.47871459       4.74493306      -1.76533333      -1.71194588      -4.10181517
O        6.03867708       7.38256042       8.14412984      -2.75906849      -0.41041374      -1.95728771
O        3.17558014       8.14968942       9.72397990       1.67852045       1.58232812       1.34041347
O        4.70757613       5.02046664      10.26925279      -0.27956012       3.60760398      -0.05866216
O        3.80997217       9.75561320       4.62442010      -0.04272459       4.70122607      -0.67934395
O        8.42227577       5.02812785       0.48048970       0.79483985      -4.19053384       0.16061160
O        5.35616695       4.13815900       5.68954005       2.35749916      -0.89565709      -2.52162356
O        7.18122342       3.53003795       2.05367688       1.33909844      -2.45976528       0.86731642
O        0.91458216       7.21625847      10.82313956       1.88422925       0.19539038      -2.59275616
O        1.05320072       1.18187895      10.66653769      -0.21998829       1.95081050       0.14482948
O        7.14545274       0.51577754      10.90065781      -1.60707137       0.25955163       0.39317719
O        9.17995583       1.91626481       1.24468857      -0.40824763       0.12988746      -0.87007468
O        9.00692257      10.81257532       6.38294286      -0.45987358      -0.40742567      -3.70098412
O        0.79054638       3.99263675       4.78452890      -1.06980345      -0.34736109       2.27792455
O        5.43154092       4.80199538       2.69945398      -3.45764354       0.31602126      -0.36958762
O        9.60626634      10.12650283       8.38263049       1.22633071      -1.57580738       1.91722478
O        2.58296523       4.31627400      10.22735260      -0.86559181      -1.33336076      -4.34140264
O        3.65739317       7.42726955       5.66923507      -2.91502057      -2.94372627       1.79561863
O        0.34290990       2.38894723       2.05798000       1.17767511      -0.51831113       0.81836177
O        6.12071671       0.11826327       2.14971404      -2.50629510       2.14626492       0.14216206
O        8.42979269       8.72105789      10.47665131       2.34968068       1.42251587       3.17317531
O        9.96691641       6.16124491       9.10380323       1.51222250      -0.24519822      -1.76513766
O        7.85995549       3.09476944       8.87372841       1.03319480      -0.89494043      -0.37475750
O        3.80004938       9.87366031       7.30294354       1.13865264       2.75083010       2.22120543
O        2.93718467       7.46504990       1.27707428       1.61784335      -3.62501788       1.62664313
O        6.94356960       1.64412298       7.03002686      -1.42330664      -0.93918870       1.15088143
O        9.81607027       1.55342314       7.26940655       2.42780725       2.15188272       0.20226795
O        7.34128791       6.59369292       9.84843388       0.18955390      -0.80753148       3.58426126
O        3.29560482       5.72625575       7.80976530      -2.99983353      -0.52455632      -0.47858332
O        6.13106613       3.46727509      10.67807416       2.43472088      -4.91834561       1.45656013
O        3.22923572       5.26425252       4.20945123      -1.30865388      -1.91219907       1.40977927
O        1.15724509       0.17366571       7.63124833      -1.12401059       0.48716035       1.11573503
O        7.03343805       9.25875276       5.60475367       1.26605228       0.23908138      -3.40647064
O        4.76863412       0.92944396       9.11304802      -1.97804551       0.59298804       0.26064625
O        6.82929644      10.15578769       8.25844410      -0.68714651       3.33434554      -0.07618441
O        3.84912394      10.26117172       0.57657217      -0.98341879      -0.12991751      -1.32871185
O       10.75660396       7.20103134       1.67372984      -2.99740653       0.96133548       2.28777869
O        9.57098938       9.38183697       4.15121196       0.39958585      -1.18567936       2.44725298
O        0.45508965       4.60710745       0.10864438      -3.31186339      -1.29907533      -1.97407787
O        5.62750938       4.70971452       7.93498602       0.41669834      -2.05347801       0.54767358
O        1.33350626       0.54221768       4.89430590      -0.01864490       1.53292393       2.95186031
O        0.54358745       9.96258986      10.85335788      -1.15791796      -1.12601355       0.47586111
O        8.86253505       7.88181072       6.95478140       1.42950988      -1.70806954       1.00187456
O        9.55045404       1.38526947       9.78716418       1.13272296      -1.32890088       0.89647883
O        4.34573079       1.54158733       5.72332384       0.05974808      -2.75533308      -0.63740811
O        6.05400139       6.43284059       4.61979909       1.63947711       2.27209633      -0.40559493
O        6.94328580       1.43829238       4.52381058      -1.84861345      -1.09999973      -2.26806599
O       10.05677164       6.53557584       4.74900591       0.69556102       2.16559612       0.42398238
O        1.53604385       7.17254133       3.54170649       0.30272222      -0.45182334       0.67312306
O        5.31395287       6.33042112       1.19817660      -3.82033708       7.09110034      -0.38284256
O        3.66796852       2.29952741       0.58454739      -0.78698461      -0.50155698      -1.47851473
O        6.04762464       8.67273331      10.36723096      -3.58799845       3.15023750       0.90834504
O        3.73765884       2.28320032       3.18174141       2.63689565      -2.48667980       1.47176783
O        2.44251162       2.71713262       7.26733569       0.91721652      -0.40307832       2.58411759
O        7.77500061       7.68113628       1.78084695       2.26033499      -2.95249906      -2.03742413
O        9.34816714      10.07635907       1.80285136       0.27807520       1.66586202      -1.51856296
O        8.75967973       4.45231520       6.63444194       3.44564019       3.56679936       2.20072794
O        2.08087666       4.49707520       1.83992871       3.90707250      -1.54067422       3.83870608
O        0.79875685       4.51955101       7.76462376      -1.78719559       1.22111655      -0.64727706
O        6.97907281       9.22524965       3.00867783      -1.08222327       4.31762550       0.12223471
O        0.90355119       9.02790921       6.08304755       0.48533422      -1.72772830      -1.93123529
O        9.73812716       0.85015552       3.58175007       1.07729733      -1.15887061       0.24195815
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.75156603 stress="0.04961456949128889 0.005071260524287886 0.008803747144279887 0.005071260524287886 0.06316953485406895 -0.014991288094072283 0.008803747144279887 -0.014991288094072283 0.032154388624318145" free_energy=-2697.75156603 pbc="T T T" config_type=melt 
Hf      10.71396447       9.05636712       3.17848395      -0.63450838       2.14878693       4.24394333
Hf       8.31063550       0.32504433       5.14172102      -0.78607348       0.06859827      -3.45355626
Hf       8.57164140       3.52877804       0.51527849       5.29994552      -1.35992690       0.86622009
Hf       7.81129268      10.67477682       0.29069628       5.20840855       0.56988275       1.52532908
Hf       5.48981318       1.09415978       1.53478805      -2.61779793      -1.88089037       1.70631727
Hf       7.26001347       3.53454655       8.58764137      -1.23140589       3.31948474      -3.11049011
Hf       2.49977710       9.74147293       0.45995491      -1.77176311       1.31955491      -0.01962154
Hf       4.96537932       8.40304621       9.78965224      -0.48716604      -3.01096794       1.12025305
Hf       6.62018149       4.83634188       2.38871697      -3.21416191       1.07636737       2.24481946
Hf      10.43188075       3.73207926       8.57271393       1.25270602       0.34890554      -1.53632905
Hf       6.58646301       8.45873700       2.48698594      -2.38096146      -0.64850702       1.82525414
Hf       0.03832649       1.54719178       3.22139546      -0.62761047      -0.75812155       0.13805772
Hf       1.04799513       5.85456243       4.83061524      -3.24285561       0.13367216      -2.68432475
Hf      10.11185041       7.60898945       6.88642041      -0.25181390       1.92783017      -2.40310480
Hf       1.32840397       2.87492475       0.28513503      -3.32660299      -0.01964830      -3.63124131
Hf      10.94321111       6.09942373       1.64660437      -5.07605791      -4.16412953       2.51605676
Hf       9.25515374       4.09724482       4.99773203      -0.33171841       0.37622971       1.23591178
Hf       8.07865644       6.90656611      10.20186114       2.54884992       1.95166968       0.36397240
Hf       3.17407331      10.29045790       3.52448914       2.30345123      -2.30200182       0.00817932
Hf       4.56985549       5.65092187       4.69125004       1.77127042      -1.69580410       0.99386420
Hf       3.12671685       3.38107530       2.80072061      -0.79039653      -1.62800876       5.34892983
Hf       2.72122458       5.80903079       0.87615903       8.19601625      -2.78548185       2.05164618
Hf       2.44080830       2.76624294       6.49956235      -1.67761555       2.42320346      -3.32215390
Hf       0.09502194      11.04092638       9.69398184       0.48895233       0.29017358       2.85144026
Hf       2.77982872       7.50625031       6.95603720      -0.48529168       0.20575266       1.89952623
Hf       0.29696851       7.15188892       9.69731606      -1.29170933       0.53155758       1.35195961
Hf       5.83857945       2.04429347       4.63012696       0.67302921      -3.22544084       2.37969039
Hf       6.85377723      10.55827418       8.00887249       0.87899624       0.81955537      -1.96003965
Hf       3.79103129       4.56437388       9.12998879      -2.38341617       1.77535896      -2.70793926
Hf       6.55088893       7.17751967       6.70951779       2.17666665      -0.36265714      -5.96932059
Hf       4.14060196       1.11341255       9.08409427       2.26358299      -3.09799266       2.30370149
Hf       1.19528568      10.93036830       6.05058687      -0.41032651      -3.80888638      -1.22129461
O        9.36689353       7.86369868       8.75005996       0.82017991      -1.60274113       0.67480448
O        1.28036751       9.66746306       1.89314600      -0.74664418      -1.56569283      -0.01986190
O        9.07544695       4.38149148       7.09534664      -0.59001847      -2.92515200       0.16086123
O        4.35858449       7.09104464       5.96007908      -0.25319158       1.71839418       0.36686926
O        3.59282380       7.37258076       8.74992145       0.26172661       0.29779701      -0.38438279
O        2.23612320       4.55336024      10.45619394       2.54878758       2.61467066      -2.01223776
O        3.67522531      10.65210242       1.71858192      -0.16743510      -1.94712443      -4.50836180
O        9.71931924       3.09904445       2.28057354      -2.33902001      -2.00689761      -0.93350264
O        4.49307299       3.55787607       5.28849607       0.31462063      -0.12594469      -0.89923020
O        7.11391831       4.23675064       4.22524916       1.92690863      -0.66681859      -0.36453206
O        1.22836282       6.63191178       0.57353786      -3.01115462       5.25169116      -4.06103340
O        2.27125832       0.53287181      10.61519223      -1.49264712      -0.75842302      -2.10083904
O       10.09120854      10.86898976       0.26699466      -1.65527737       0.02082052      -0.50675844
O        1.47926087       1.90594126       1.83947331      -0.89032117      -0.28483224       1.77127077
O        8.10974547      10.35452200       9.67131510      -0.84085011       2.83454630      -7.77751475
O        2.27535595       4.51565453       4.44635408       2.67649791      -0.19238077       1.27647621
O        5.48239722       3.03438622       2.23630570      -0.75557766       0.50934527       1.35857268
O        0.80982636       7.50276437       7.90988331       2.33584217       0.36314137      -2.80810746
O       10.63776777       4.31010395       0.60011084       1.42040345      -0.23877023      -1.24618394
O        3.03978352       5.26604548       6.86364693      -0.88063972      -0.19967948       1.68785703
O        1.86973040       2.20898596       4.31147660      -0.64086964       0.05974692       1.10653673
O        4.69791425       1.35499395      10.86517026       0.04711445       0.62287549      -0.48474148
O        8.00651939       5.33234182       1.10043778       0.16748623      -2.27600596      -0.29828653
O        9.96138015       6.66305413      11.02725374       0.11311503       1.39392772       1.62374358
O        8.66961269       2.71876940       9.47964243       0.59112061      -0.62115224       1.54930634
O        2.28222343       9.22273361       5.74407989       0.55273537      -0.46094690       1.88737275
O        3.39686801       7.92120463       0.35061021       1.62937888       0.03140469      -1.22556944
O        7.80725614       1.95230595       6.09861844       0.33458308       1.38471606      -0.86333679
O        8.38876111       5.07157207       9.63023153      -0.53856756      -2.96024634      -0.50461245
O        4.43169755       5.45796285       2.68385165      -2.47480992      -2.61744042       1.61956903
O        0.52939742       5.16384738       9.11181210      -2.58248222       0.25317314      -0.55287357
O        7.17187511       1.65075420       0.84785796       3.03542185       0.55741252      -1.78997573
O        5.04229721       9.27866498       3.52757067       0.96693094      -1.77314389      -1.11406160
O        0.44516109      10.71138989       7.78068837      -1.90013605       0.04282012       0.43735140
O        6.98879656       0.71556272       3.56929524      -0.18718159       1.23606323       0.05282346
O        6.20076433       1.33435253       8.46286684      -1.60500415       1.56119186       0.69917918
O        6.18919943       8.78866780       7.63929585      -1.84354368       0.29682037       3.58996586
O        4.87055519      10.21116069       9.21330987      -0.36820817       2.45548387      -0.63976645
O        1.06598666       7.37507437       3.63173999      -0.74715295       1.93590279      -0.84037369
O        9.08424744       8.06250941       2.95817564      -0.02842057       0.66240179      -1.93473140
O       10.45909441       5.54967490       3.56032414      -0.50159432      -2.21328272       2.00253684
O        5.55961357       4.46823175       9.65222672       0.66773789      -2.39707638      -0.07011393
O        1.34156645      10.79207375       3.99917112      -3.12063219       1.60454695       0.55278216
O        0.78995913       9.16832772       9.99879250       1.29677871      -0.61228270       1.37736810
O        8.51399615       7.13305589       6.17585179      -2.79024298      -0.77099109       0.07301346
O       11.05546684       2.00536540       9.89372948       1.69822373       1.59687290      -0.28505198
O        3.94666771       0.84110122       3.31757335       3.29315894       6.40710439       2.35363886
O        5.70933808       0.49666439       5.78202628      -0.71485544       2.05759277       0.20550295
O        7.79105635       9.96739014       6.18129708      -0.08857604       0.99157292       2.75680065
O        6.03904018       6.64015769       1.91984872       2.28413108       3.97003992      -0.46756292
O       10.85003100       5.69584616       6.25340003       0.18786575       1.19933479      -0.64097526
O        6.34527848       6.84119412       4.64816114      -1.52324571      -1.45242255      -0.80667650
O        3.20999628       2.75617187       8.60157048       0.21064017       1.66347879      -1.25429363
O        6.19508768       6.99318920      10.01137118      -2.25584542      -1.09283904      -1.12008166
O        3.06186602       3.46963407       0.96180478       2.86798253      -0.27846010      -0.24361660
O        2.58031301       0.83223441       6.82053915       2.11504928       1.73391222       0.86072990
O        7.50480769       8.73899422      10.90227438       0.03343478      -1.73524207       3.39583052
O        9.56737248      11.03510022       3.42373578       2.73355671       0.35146763       0.04907888
O        6.56426334       5.51386856       7.39822228      -0.59537225      -3.60753173       1.78170071
O        1.73610938       5.00553975       2.34504982      -0.97685582       0.46442800      -2.06607615
O        0.56141892       2.98843617       6.99360250       1.19385944       0.05523710       1.25719385
O        6.15813995      10.15942358       1.21551146      -0.19136824       0.22295755       1.46611994
O       10.23324740       9.25537056       5.32945257       2.34425193      -0.82503520       0.08878731
O       10.29884920       2.44793502       4.66616578      -1.41440431       1.24754470       1.78602304
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.70454952 stress="0.032288108039031 0.00930684082916809 -0.010333857225886192 0.00930684082916809 0.061409303370606266 -0.020433581238785734 -0.010333857225886192 -0.020433581238785734 0.0398990434263613" free_energy=-2694.70454952 pbc="T T T" config_type=melt 
Hf      10.83099271       9.04465993       3.21926517       1.19949103       0.26471755       1.78895683
Hf       8.39304234       0.40673685       4.93079868      -1.48017960       3.69418318      -1.34605117
Hf       8.64503703       3.46725298       0.60408407       3.53887212      -3.95585395      -2.74725531
Hf       7.87079419      10.76722563       0.35082647       2.85755970       0.14493407      -4.25873798
Hf       5.31326577       1.09929606       1.42314545       0.00374235       2.77161662      -1.30589458
Hf       7.21300867       3.61909600       8.60537354      -1.71430142      -2.96942733      -2.24851003
Hf       2.56760182       9.86541174       0.51452230      -3.23343009      -1.52062041      -2.25266181
Hf       4.98946136       8.48957578       9.72221827      -2.30547901      -3.03426320       1.39925150
Hf       6.63290512       4.89896279       2.44945363      -3.91367652      -1.31190454       0.57996310
Hf      10.43503391       3.77773152       8.47167877      -0.44170005      -1.53063456      -1.32618786
Hf       6.57746580       8.50801516       2.53352924       0.40464208       3.07125047      -1.05846467
Hf       0.09222366       1.62951009       3.15364016      -3.61421563      -1.49880407       1.25728708
Hf       0.97958583       5.79066150       4.83836909      -4.21472592       0.77597758      -2.58044291
Hf       9.96928372       7.46485818       6.86589140       3.67741494       0.39290574       2.21818717
Hf       1.20577716       2.91006154       0.13994689       0.69297446      -0.09864839      -0.76129547
Hf      11.00157600       6.18155810       1.61578725      -6.29215816       1.00202613       1.55181012
Hf       9.10233727       3.94402959       5.09757903      -2.79394937       0.57497674       2.51344611
Hf       8.10093753       6.92959694      10.13985014       0.14226892      -0.84981986       3.36896411
Hf       3.35841767      10.41379947       3.53790609       1.15257669      -0.69105408      -1.03753809
Hf       4.52497697       5.59598339       4.66141148       0.46020536      -0.40320282       4.82344385
Hf       3.05431355       3.28661350       2.90091094       3.56062260      -0.66890628       1.95014207
Hf       2.69163327       5.76182461       0.88460554       3.70542465       3.33153545      -1.65164138
Hf       2.53256123       2.61632816       6.57412736      -0.67279213       4.11468069      -1.22962881
Hf       0.09397107      10.88056032       9.81184080       2.78953761       2.07797423       0.51922283
Hf       2.69538601       7.46055729       7.05478434       1.61025607      -0.00905113       2.33499253
Hf       0.32081908       7.17689843       9.65395625      -4.14403555       3.55991637      -2.62558540
Hf       5.76553770       2.02626873       4.57335543       4.38259287       0.94665866       6.31374753
Hf       6.83431031      10.45172477       7.88388103      -3.83648351       3.05049157      -0.96041072
Hf       3.92268174       4.76127680       9.14050027       1.52983372       0.94666624      -2.01060531
Hf       6.63645937       7.08162901       6.67635878      -3.84197815      -4.75382726      -1.34955521
Hf       4.24426123       1.17202458       9.02478536      -2.76170498       1.13053575       2.61307163
Hf       1.18962579      10.87963252       6.08483573       3.45293761      -3.05581985       3.39735746
O        9.29093809       7.89515625       8.96535550       0.43913205      -0.26212008      -2.00998363
O        1.34764852       9.79889547       2.02959562       1.13345142      -0.53059577      -0.61709031
O        8.94509284       3.70825958       7.13292394       2.68758112       2.00635928       0.45812835
O        4.49312119       7.19853507       6.09184027      -0.56602798      -0.10510692       0.02085535
O        3.42178833       7.67929468       8.87230822      -0.30700254       0.52094684      -1.24088810
O        2.32250715       4.80944667      10.29568904      -0.33583434       1.16478202      -0.27477595
O        4.01537613      10.43766614       1.62397473      -1.77493692       3.52017721       2.95938015
O        9.37486175       2.68648033       2.17181542       3.02959712       0.05726072       0.94174679
O        4.33600183       3.23961591       5.30775417      -0.30202243       2.02719344      -0.03910188
O        7.09425578       4.29247197       4.20609602       1.82567576      -0.87803300      -0.25811453
O        1.29081900       6.99153830       0.01920457       2.07049060      -3.69194703       6.95345587
O        2.21400684       0.47930887      10.20345538      -0.27974425      -2.76841032       1.32588310
O        9.74903618      11.02898471       0.60538419       0.68283139      -0.78980034      -1.54633909
O        1.28547457       1.41161243       1.61330463       0.58583066       3.40724996      -0.15684828
O        7.93899290      10.58830757       9.34109984       1.26234477      -0.17361299       3.10654325
O        2.22694661       4.30773919       4.59262952       0.54458516       2.21194859      -1.38572763
O        5.23947604       3.09086297       2.16876066       0.46911207       0.10517123       1.97858420
O        0.73055803       7.60137111       7.62882481       1.42889402      -0.17317171       1.86994947
O       10.80278060       4.25912414       0.69231484       1.60492007      -0.58311304      -0.58164905
O        2.99448714       5.40872757       7.05463939      -0.23710524      -0.49576434       0.26178868
O        1.87167274       2.02066705       4.54169292      -1.40752705      -0.97949754      -0.68629712
O        4.45038829       1.88736382      10.99582615       0.67795818      -3.12820835       0.98145096
O        7.83723465       5.11506250       1.01888566       0.30171077       0.53525552      -0.24472242
O        9.85978441       6.77039006       0.11685096      -0.46175871       0.07444718      -2.28235301
O        8.88156912       2.53755422       9.49243347       0.12428643       2.55368194       1.02657712
O        2.24953960       9.08262077       6.07482997       0.13659081       2.91714015      -0.69758549
O        3.38679971       7.98242679       0.30504969       1.94532105       1.49506738       0.44194629
O        7.61478440       2.46968874       5.98441648      -0.47806049      -3.52271168      -3.72711871
O        8.08337819       5.08523216       9.34016693       2.85968659       3.13022943       2.47322965
O        4.36013841       5.27277500       2.75507790      -1.23846712       0.41061230      -0.08678796
O        0.16746845       5.47402225       9.01211094      -1.49671634      -3.31383848      -0.40903359
O        7.41860501       2.05863144       0.99629945      -3.25990239      -3.68809575      -1.08019603
O        4.88646597       9.00994200       3.32640517      -1.18551578       0.73019136       1.09402700
O        0.63499016      10.94511936       7.89063721      -4.23800166      -1.25818039       2.67847191
O        6.86551497       0.48712770       3.68064505       2.29537326      -0.51357658      -0.34441686
O        6.00379354       1.62224153       8.87455880       3.15909837       1.16617974      -2.38070866
O        5.91526387       8.61484181       7.93003934       2.90768342      -0.73136157      -0.95459703
O        5.06047946      10.53651081       9.12000535      -0.48839294      -3.26257209       0.66133920
O        0.96419476       7.66916218       3.60263818       0.95614304      -2.01302031       0.92025142
O        9.61038418       7.64371237       2.70223128       0.48405038       1.46947620      -0.84962642
O       10.47308994       5.36883771       3.58478805       0.70418012      -1.39688043       1.71287979
O        5.64323367       4.10977418       9.72658825      -1.18133981      -0.29051431      -0.06277354
O        1.25561024      10.60538018       4.22798046       0.29929916       0.59339924      -2.81477366
O        0.92527402       9.20276452      10.46989024      -1.45230325       1.96380916      -1.71178683
O        8.45915863       6.76407506       6.15381895      -4.56248758      -0.86492158      -1.51777801
O        0.32887738       1.95431328       9.88048270      -1.00512419       1.13084381      -0.29219250
O        4.38001153       1.34726332       3.61699504      -6.84483343      -4.71892261      -5.78445036
O        5.43404908       0.53159580       5.86757785       0.42124526       0.91105659       0.46575906
O        7.92226950      10.17279232       6.28868799       1.13527731      -0.20921658      -0.76846161
O        6.57213859       6.81323815       2.17046187      -1.32763109      -2.04046485      -0.72720213
O       10.77610121       5.58562764       6.33189563       0.40150239       0.35558225      -2.04807428
O        6.08176842       6.65470093       4.57858523       1.70113578      -0.16422659       0.18793298
O        3.21586576       3.01792018       8.88925577       0.05140154      -1.44119263      -3.40945956
O        5.62378296       6.60973710       9.93307419       1.52561700       2.65043595      -0.07515943
O        3.09192050       3.73980057       0.93641751      -2.01782137      -1.14717890       3.85282665
O        2.62991950       0.81595098       7.18527396       0.98486999       0.56996196      -1.44501137
O        7.64781011       8.43284489       0.48833418      -0.49587964       1.59097098      -0.23707237
O        9.77612599       0.16336072       3.37209309       0.81003340      -2.25813942       1.58515728
O        6.50969973       5.03698755       7.33471856      -1.13123990       3.52536132      -1.77362246
O        1.52351771       5.61721561       2.35615277       3.56308072      -2.09675876       0.67709335
O        0.74758910       3.31455647       7.13541255       0.81259807      -1.69257135       0.11378139
O        6.03063977      10.32178596       0.83260074       1.47957019       0.50384680       1.15677944
O       10.64349719       8.59296870       5.59243125      -0.45270698       2.97612234      -2.87424362
O        9.84507822       2.30930591       4.54455363       1.12608128      -0.59024395       1.61082758
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.69257188 stress="0.03503570698214997 -0.0071875387959724245 0.012455782914891978 -0.0071875387959724245 0.049174389850140554 0.00303710037135002 0.012455782914891978 0.00303710037135002 0.05362759751612024" free_energy=-2685.69257188 pbc="T T T" config_type=melt 
Hf       9.87288624       8.30102772       4.40755142      -0.03420163       1.67689708      -0.63644150
Hf       8.21581927      10.15584289       1.74290200       0.44191664      -0.28860363      -1.22007168
Hf       8.24518165       2.25460857      10.57255318      -4.75878425      -3.23616840       0.01836324
Hf       8.61168853       9.37765837       9.26413229      -4.13536361       5.46104099       1.80849443
Hf       4.94428783       1.65033745       1.29629450       2.80571237      -0.40720792       0.35296410
Hf       8.08235987       4.00064796       7.59670568      -0.82351205      -1.47242591      -3.15858569
Hf       1.10370591       9.18877365       1.76935469      -0.50636208       2.20084461       1.51538930
Hf       3.53131208       8.92270479       9.59397090      -0.63500900       2.36528974      -0.45471206
Hf       7.06850119       4.42854250       2.79143461       1.47236074      -1.56924522      -3.52141200
Hf      10.66049627       3.20836905       9.60722580       4.15368504       6.89912991      -3.39158239
Hf       5.26855253       8.88332431       1.54646825      -0.19519788       5.16266431       0.32500036
Hf      11.09979321       0.55568773       5.01495371       2.72558791      -0.25090869       0.72983075
Hf       0.99354737       6.04887644       3.74244934       0.37343672      -1.12675021       3.05053944
Hf       8.37004693       7.38928617       7.29115115       2.50309549      -0.32966591       2.02391709
Hf       1.34980824       1.92244185       2.05438787      -2.19488947      -1.27954890       0.69182833
Hf      10.31236734       5.52535694       0.84042756      -0.09751591      -1.41761424       0.17221762
Hf      10.03269193       3.89991926       4.42146831       0.93748378      -4.80928225      -0.36594881
Hf       7.70035995       6.87449041      10.78592736      -3.24920792      -0.52255591       1.81421918
Hf       3.46856377      11.01935638       4.19110282       1.68818806      -2.32307951       1.62580044
Hf       4.97718503       5.38754144       6.08895624      -1.94013072      -0.37792618       3.70573847
Hf       4.07347634       3.99057222       3.32947703      -5.52838901      -0.79813694       2.67833574
Hf       3.27960840       6.55743407       0.98814240       0.14838660      -2.56671665      -6.10373459
Hf       2.13633497       4.33125953       6.85868226      -5.36864453      -1.91990761      -1.14255549
Hf      10.98938398       0.14555324      10.37620562       1.64769348       3.26842293      -1.23055982
Hf       2.42456074       8.27474219       5.94559904      -1.70969994       1.16067672      -0.75749411
Hf       0.34917313       7.91294307       9.71021640      -0.09410723      -3.96937980       2.32005892
Hf       5.57628488       1.70226594       5.16869098       5.63558268      -3.71588242       5.86802240
Hf       8.52430192      11.08215190       6.77809292      -4.53395123       4.31777435      -2.09323038
Hf       4.97911649       4.37982893       9.56953587       1.80823079      -1.23971584      -1.00828327
Hf       6.10343439       7.99949907       4.82062014      -3.35162332       3.77376154      -2.35815114
Hf       5.49940941       0.92190149       8.73179319       0.53782903       1.54189137      -0.26352316
Hf       2.59474073       0.83991184       7.24199784       0.50427870       0.48904495       1.68564635
O        7.84750310       9.48892465       7.46174034      -0.85295905      -6.70807275       3.08962565
O        1.73589068       9.29845379       3.81750365      -0.73635364      -2.50062850      -2.57118080
O        8.99150807       2.71836176       8.58143889       0.57965274      -2.06585302       2.86105359
O        2.50115964       6.18962984       5.31250258       0.00464472       1.66790753       0.86327584
O       10.09728451       8.43140149       8.25342667       0.40518374      -1.87332530       1.68790297
O        3.61336814       4.83636620      10.72728667      -0.60314769       2.53090961       3.55797423
O        4.57420714       1.61674937      10.60666530       0.31010698      -0.76659752      -0.22129698
O        9.20864966       0.48613158       0.35498452      -0.09975317      -1.56883011      -0.01460612
O        6.65435771       2.91343085       3.95714509      -0.28506510       1.52389410       0.46848835
O        9.02463075       4.77663388       3.12302708       0.30809460      -0.36867376      -2.01418789
O        0.43042547       7.14004711       0.94449136       1.92454134       0.18116239       1.06809861
O        1.47959687       0.12352328       1.03760228      -2.85992819      -0.00873551       0.40004521
O        7.58190908       8.95972905       0.11196260       0.63584748      -0.60940449       0.81264034
O        1.80720390       0.64042223       4.00477702      -2.68757237       4.10941694      -2.63844926
O        9.35743259       0.52800367       8.65468413       3.51159362      -3.91715178       3.23956077
O        3.62923105       3.90463357       5.52130752       3.23412918       0.27180968      -1.66455621
O        6.62722602       3.21592352       1.18550273       2.64137002      -3.34628151      -0.30213762
O        7.40042432       7.25878999       8.83098784       1.00699374       3.35653941      -0.86833242
O        0.62479291       3.84342818       2.67649534       0.01819721       2.04098677       0.82024348
O        3.44497800       4.65486079       8.06274366       4.03424229       3.18981616       1.01910956
O        1.12159803       2.03483764       6.37799030       1.69616629      -0.94782544      -0.63684332
O        7.21985137       0.03808946       9.37574112      -1.82031276      -1.02404097       0.10006409
O        8.12683908       5.92498173       1.26631210       0.00392832      -0.82943055       0.39017709
O        9.58918939       7.04065696      10.62103360       3.87473430      -0.02746093      -2.06689706
O        9.20464189       3.63875131       0.22313669       1.68927882       1.86644212      -0.96440788
O        2.73862908       7.95733731       7.85268825      -0.83824617       1.19788109      -1.11934537
O        2.64806964       9.08328943       0.70169315       1.92951429      -2.04518560       0.12503489
O        6.24688544       4.54449321       7.84269005      -1.87244033       1.93408270      -3.64824783
O        9.17699837       5.05290166       8.63433039      -0.09168169       3.34186336      -0.47511623
O        5.18595231       4.38806239       2.05915338       0.08268542       3.10732073      -0.93416184
O        0.60734231       4.41769080      10.82473603      -3.20295687       3.09225498       1.12117907
O        6.76064699       0.19536977       1.75169938      -2.92158267       0.76280213      -0.20103679
O        3.83042287      10.55600783       2.39339963       3.12371283       0.14499276      -3.44201579
O        1.45754104       0.37840678       8.76152612      -2.56570271      -0.94237847       2.31783662
O        8.49590977       4.30319204       5.39434960      -1.48286367       0.47089507       4.56579534
O        6.73370579       1.59596866       6.93474244      -0.53019742       1.03948418       0.95684392
O        4.66189165       9.37119531       4.32575093       1.15443537      -4.94278791       0.88410732
O        3.91000355      10.71501423       8.57736737       0.38169383      -1.50286302       0.68939462
O        0.33637975       7.63431030       5.37824400       0.23836772       0.03328579      -0.42476487
O       10.26592490       6.87742420       3.18687647       1.73440790      -0.52589180       0.79275760
O       10.71721471       1.41226965       3.18077229      -0.03842525       0.70116626       1.46487435
O        6.27952273       5.82054882      10.06902664      -2.85346768      -2.20470318       1.14757031
O        2.19813726      10.41908648       5.99113734      -0.38137372      -2.54467344       0.47380798
O       11.02277257       9.29650422      10.92818970      -0.09216608       0.87469796      -1.52713643
O        7.90036206       7.80173921       5.52982622       2.98396178      -0.44195250      -2.69627328
O        0.14307929       2.05453148      10.93975394       1.18358298      -3.40882590       1.25095168
O        4.34101437       1.99555091       3.72167131       0.02756527      -2.13451728       1.53220039
O        4.62346819       0.02985600       6.08746651      -1.21873101       3.70482508      -2.45672871
O        7.20640188      10.89413500       5.11781269       0.54941841       0.62273302       0.05649129
O        5.13458407       6.97496264       1.62481367      -1.18469897       2.20674046      -0.94697757
O        0.35937505       4.62300213       5.44576194       0.78661184       2.56122529      -2.49435342
O        4.88944942       5.89285282       4.20231162       3.25822240       0.27823525       1.37890245
O        6.56900341       2.76728970       9.70927605      -0.67432728       0.34908050      -0.85780905
O        2.46315559       7.28315317      10.35432495      -1.06667745       0.56638289      -1.88537148
O        3.32586624       2.55740979       1.93945981      -3.63022332       1.07388422      -1.79784424
O        4.00002850       2.26932297       7.82294055       0.08212442      -1.90502511      -0.13513768
O        7.18283555       8.66718927       3.20501206      -0.56897003       0.25982277      -2.65353378
O        9.97877443       9.52111875       2.42428095       1.46740894      -0.78505391       2.68030696
O        5.53317088       7.47807664       6.67148442      -0.62815340      -2.85020495      -1.84215009
O        2.62373924       5.87957460       2.56808144      -1.17543381      -1.46991066       2.47483522
O        0.64343278       4.32751356       8.08403897      -0.05914510      -1.50148371       1.08335813
O        4.97550204       9.50342935      10.64486662       1.30096067      -2.34011128       2.71917040
O       10.14393655      10.01933762       6.40499869       1.14018929      -2.42986960      -4.70940050
O        9.77962626       1.13342762       6.16615271       1.49210963       6.77849287      -2.56345787
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.71490478 stress="0.019472181971062753 0.009422699497675756 -0.012537629871274679 0.009422699497675756 0.020412105535325013 -0.004959413785499173 -0.012537629871274679 -0.004959413785499173 0.01521308879031672" free_energy=-2702.71490478 pbc="T T T" config_type=melt 
Hf       1.76221419       8.41258213       4.28393350      -4.80320942      -0.42390892      -3.99269140
Hf       8.21345450       0.40545317       3.40457243       2.10358004      -0.94908185       0.01012132
Hf       9.71472667       3.08467526       1.86264321       0.50426714       0.93572326      -0.12817070
Hf       6.61557903       0.24461427       0.56130518      -0.29338515      -1.82132232       0.66994916
Hf       3.72366275       8.93942507       1.63490362       0.59611682       1.64457464      -0.05151213
Hf       6.75539964       5.02233512       6.25654965      -2.00292746      -3.04376690       3.37500719
Hf      10.35264496       8.55635307       2.03427216       1.45713266      -0.78068403       1.75171973
Hf       6.81782606       5.17156813       1.06833498       3.60596411      -1.11261936      -3.44818581
Hf       6.94134345       8.34854314       1.89525473       1.45554832       0.11089067      -2.36063021
Hf       5.88663568       2.41747178       8.94848659      -1.04126451       0.20566524      -2.40046667
Hf       7.22658223       8.28421546       5.33813533       4.50711220       5.64308252       1.61880548
Hf      10.52733577       0.98194792       9.95573126      -1.23044195       0.36479027      -1.06710731
Hf       1.20941217       4.28717263       4.06080503      -0.79354044       1.31154069       1.13248296
Hf       8.90220532      10.65413407       7.12407013      -0.55934701      -2.45811338       2.36001950
Hf       1.07945848      10.89593784       1.49132339      -1.20451635      -1.34388125       0.17082117
Hf       1.71203434       4.84480082       1.11646508      -6.74795319       2.12417781      -1.93172148
Hf       9.31581642       2.49535225       5.68692526       4.27576329       3.60239336       1.22394462
Hf       9.23937125       6.63764664       7.29704951      -4.93341374       2.86185347       0.82978770
Hf       3.10554871       0.83494217       4.56775552      -0.88768818       1.43118260       2.29212462
Hf       5.01700124       6.78727751       3.74418743       2.67067368      -2.39125219      -1.34483082
Hf       3.82243177       2.71009064       1.81624020      -2.92193386       2.34468046      -1.31271818
Hf       1.92839530       7.81370054       9.97933225       2.58503818       1.34080866       3.36206608
Hf       1.68167229       6.37382791       7.20051885      -2.07220201      -2.33569612      -2.18868509
Hf       0.89478235      10.38891092       7.05716176       1.88457012       0.27601772       2.01588696
Hf       5.86547244       7.52480765       8.71460628       3.04049348       4.51467705       1.82675833
Hf       4.64746560       5.27515809       9.91192361      -3.18524870      -5.29220201      -2.90760623
Hf       6.18200140       3.17929290       3.47435694       1.59460485       0.06101696       0.43244822
Hf       5.96314316      10.77385096       6.61870632       2.38796810      -0.07475229       2.65471244
Hf       2.22018688       2.69138202       7.82907605      -2.79876259      -0.59172975       2.92848489
Hf       8.79659315       8.91701913      10.54964030       2.60245948      -1.24796020      -1.09576529
Hf       3.37301244      10.53216826       9.45521961      -0.25633864       1.23393622      -0.57124932
Hf       9.92126614       4.08698414       9.41978703      -2.09637056      -2.81862434      -2.18872733
O        1.37824994       5.79235560       5.30369175       2.13782418       1.34037297       3.01419244
O        0.10122842       9.50887419       0.20830033      -1.16221613      -0.52935425       0.60943356
O        7.60763857       3.31839074       5.70937896      -1.74453051       0.82797835      -2.33815838
O        1.53902274       9.28197165       8.75355256       0.42719696      -1.79808545      -0.87354035
O        3.58636730       6.78769993       8.89134251      -2.08895477       1.45532222      -0.31015871
O        5.87804378       3.69831880      10.26733165      -0.59169673       1.28513620       1.92540769
O        1.73408328       8.85467269       1.90221762       1.90317628       0.95438463       0.22441677
O        9.63323875       1.89236515       3.50934233      -1.26104249      -1.04732873       1.27329242
O        5.41136657       4.70833165       4.46291320       1.30373796       1.67312429       1.96143042
O        2.49802791       0.51474533       2.65772585       1.16398691       0.81745082       0.84029101
O        1.10755640       6.31717456      10.74579514       0.28155302       0.09829049      -0.39490399
O        8.69363853      10.43465415       0.73864199      -0.62335899      -0.53178625      -1.23217054
O        2.59984935      10.67678359       0.15215936      -1.03211548       2.58251870       1.16570053
O        5.95485794       0.62984266       9.82559075      -0.23460541      -1.06151989       1.36146437
O        9.82832739       0.65948995       5.95700444       0.84919620       0.07726241      -2.73070389
O        6.34580852       8.44924285       3.66701128      -1.90286569       1.07270087       0.33829101
O       10.47545060       4.01503069       4.29816717       0.03063741      -0.51608970       0.28515726
O       10.28930307       3.31583071       7.40368234      -1.92338014      -0.36507099      -2.26485320
O       10.63097272       1.61294720       0.79599244       1.55506031      -1.08070110       0.41373410
O        1.30728704       8.30942780       6.13237680       0.04085129      -0.72304970       2.74648052
O        1.43491629       3.33007649       2.39255635       1.69739711      -2.85721105      -1.87507271
O        6.99391695       9.00465844      10.93080660      -5.35104018       0.55082869       0.18802578
O        6.77745069       8.94196444       7.44733894      -1.18797263       0.19334699      -1.40101612
O        8.88059500       7.47194847       0.90002826      -0.33051210       1.76004481       1.91646406
O        8.18124085       4.80158052      10.80885468       2.36620076      -1.06011857      -0.91035531
O        4.44930376      10.22796006       7.90257165       1.44487526      -1.69692276       1.26114253
O        4.91372629       7.37764196       1.71879385       0.03820755       1.07923609      -1.04267320
O        3.69188984       2.39284681       8.92958515       2.28910462      -0.58504210       1.18372079
O        8.21240608       4.92553922       7.65439679       0.83431236       1.01871358      -0.35801055
O        6.73420607       6.41865167       2.57736344       2.61249608      -0.01711888       0.40840699
O        1.89407446       4.62551651       7.93682684       1.64881520       0.42912299      -0.51484648
O        5.30049305       4.40688575       2.00981591      -2.65800105      -3.63921285       0.16801367
O        5.59984154       7.39201770       5.52367417      -4.07755385      -2.56866379       2.40800508
O        2.07294432       0.39245486       8.38262327      -0.06828577       1.18904463      -1.74071542
O        1.71091449      10.55534261       5.20067227       0.92512629       0.57601461      -0.37468923
O        2.43615086       2.23407511       6.02119705      -0.25550662      -0.80099860      -3.70125393
O        9.06074821       2.10697880       9.64269180      -0.70214954       1.52855565       0.44338497
O       10.83942344       0.55524865       7.99145843      -0.24223055      -1.47513291      -0.98846085
O        0.35198175       7.30881923       3.23571666      -1.53688433       3.17310082       1.35107241
O        7.66261815      10.48488055       5.38662364      -2.26531065      -1.28312670       0.05291736
O        5.04817125       1.62577812       1.18130614       2.35752450      -1.55709686      -0.63090933
O        5.83469297       5.81571700       8.27930244       0.43550825      -0.93574700      -4.31443798
O       11.09130961      10.05600578       3.01556131       0.80460404       1.78193515      -0.37368233
O        9.62111159       9.92436188       9.13081640      -0.60083687       1.94420067      -2.23579651
O        9.19045631       8.67530878       6.32114434       0.82932036      -0.15725780       1.39660944
O        7.81567243       1.26223480       1.67915491      -0.79586098       0.56195617      -0.46641672
O        4.38318536       0.18432103       5.87749041      -2.01580961       1.44572923      -4.19945778
O        7.86640077       6.57999662       5.67452530       2.41981427      -3.67380555       0.17534563
O        6.57439450       1.28630363       3.88701936      -1.16301095       1.23436378       1.00022921
O        8.61572618       9.57311345       3.12646782      -0.97133994      -2.81842191      -1.26561701
O        1.85913339       5.72935648       2.69557040       1.91124807      -0.44633762       1.83185511
O        5.95635655       6.29838541      10.50825505       1.89917948       3.92030993       3.23531803
O        3.97478418       2.62786319       3.68717653       1.01274059      -0.77484544       0.61059817
O        3.51429689       7.92128516       3.48925073      -2.05895107       1.43616360       2.52463579
O        5.45121267       3.60160042       7.50987221       1.08303910       0.11197743      -1.63233616
O        0.35733951       2.75937946       9.37149277       1.33457179      -0.00511047       1.92206768
O       10.55551078       4.81249409       1.14025122       1.13607165      -3.08578261       0.02355869
O        7.41758991       0.92392681       7.31976646      -1.41038944      -0.20708725       1.08945709
O        8.28306418       7.26646087       8.96697162      -0.06052649       0.88320350      -0.91423219
O        7.81877128       3.66510081       2.10284930      -1.63103240       1.08908845       1.99684952
O        3.34718921       4.73605614       0.17087453       1.13549768      -1.73407492       0.55787954
O        5.32275692      10.18642642       2.03762804       1.55137209      -0.68379617      -2.36290882
O       10.86657423       5.93718564       7.77046191       3.92314655       0.70115234       1.33515339
O        3.70770465       8.75720467      10.80736573      -0.87817152      -2.39814986      -3.45769773
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.58683564 stress="0.017499649692803706 0.0014638947102029764 0.006904262892362386 0.0014638947102029764 0.010635964792378026 -0.014668595799547447 0.006904262892362386 -0.014668595799547447 0.015217554533922708" free_energy=-2695.58683564 pbc="T T T" config_type=melt 
Hf       0.41725044       7.81706297       3.57678407       6.50375648       1.12403944      -1.22387172
Hf       9.33080873       0.65074188       3.70215640       0.65515463       0.11947109      -0.56110948
Hf       9.11720929       2.38495745       0.63772891      -3.69518372       1.71685631       0.67854551
Hf       7.59113277       9.39706653       1.15345624       3.36009786       8.65297969      -1.78946271
Hf       3.64119693       9.78701667       2.84518116      -1.89059598       5.18954399      -1.11413877
Hf       6.48201289       5.70781437       6.08079753      -2.10355233       1.15657996       1.08529796
Hf       1.00231455       8.71582243       0.50455175       3.08860785      -6.93611662      -3.64716435
Hf       5.94978253       4.98822699       9.46153127      -0.93146414      -0.87724469      -1.25203928
Hf       7.08036221       6.67934889       1.24825860      -2.89446942      -6.83175145       3.72123572
Hf       7.06733458       2.26574273       8.24674013      -3.92060079       1.53801212       1.74850982
Hf       6.50823866       8.72465291       4.10748094       1.29346954      -2.91785528       1.93338845
Hf      10.22498006      10.90463948       9.98177809       0.11471253      -0.61208704       0.26725788
Hf       1.27355923       4.16767578       4.87136514      -0.45924641      -1.33083837      -5.49795498
Hf       7.59525261      11.04373321       6.55303032       1.48779221       0.37704850       0.69811793
Hf       0.97158029       1.51664324       1.63486863       0.79331332      -4.81225602      -1.79895756
Hf      10.63688285       5.07987074       1.96831626       0.10400653      -2.67720188      -0.33071619
Hf       9.16846412       3.30867522       5.51994320       0.22394118      -1.08638859       0.44820866
Hf       9.37802391       8.09120102       6.22991235      -4.60460266      -0.98434755       2.06117111
Hf       1.44942454       0.35800662       5.08044610       0.32949254       0.21876061      -1.93277591
Hf       3.81429172       6.05168728       3.57443308       2.24206364       0.95306571       3.07862442
Hf       3.73827152       2.14345414       3.64941618      -2.57959264       0.64383883       0.59280053
Hf       3.87773513       7.30629241       0.09473449      -0.10392981       0.21274615      -1.86590408
Hf       2.75181933       6.11924098       7.57027698       1.50448220       6.43922415      -0.91608905
Hf       2.72306807       9.12289761       8.15254213      -0.63519656      -0.72090250      -1.67596650
Hf       5.86130328       9.84921139       9.69467294      -2.00620874       0.69615435      -6.21033733
Hf       2.47082313       4.57894111      10.94154989      -0.82495116       0.39073768       2.19002961
Hf       6.34414708       3.39170240       3.10706221       8.49271746       1.61168733       3.60894530
Hf       4.30447384       0.44406690       6.62371864      -0.12978121       1.59517857      -0.43345694
Hf       2.97793013       3.33524932       7.92745943       1.86859525      -6.27466723      -0.52211919
Hf       8.87152049       7.51298695       9.64129416       0.48836832       2.78395859      -1.27657093
Hf       5.01337946       2.03587662       0.75269662       1.63524772      -0.46936810      -1.52391548
Hf      10.55589753       2.65053959       8.81382915       1.52034022      -1.35082057      -1.10306330
O        2.44318750       4.25778870       6.27312132       0.61275646       1.80832463       4.25655228
O        0.75072294      10.39879939       0.44398981      -2.73497827       7.90115465      -0.15464257
O        8.08763254       4.99360019       5.37168386       0.04865506      -0.72863823       0.53638002
O        3.67343980       7.29760466       8.96552622      -0.89354175       1.86059274       0.29542303
O        4.40686331       5.42099523      10.49849543      -2.07159503       0.71120204       2.80371354
O        5.39054721       3.06732896      10.29127752       1.83154117       2.08487030      -2.67779743
O        2.98510751       8.92454439       1.26030767      -0.26704735      -1.72684925      -0.85904745
O        0.24635114       2.96263093       2.26770585      -2.56726690       3.90155019       2.88437962
O        5.67264515       5.91147325       4.37599876      -2.01840009      -2.39626565      -1.71570540
O        1.70457495       2.26895098       4.38534919       0.20453218       0.95441710       1.45814667
O        2.06062911       6.67751384       0.36339937      -0.10540271      -1.29953113      -0.18007245
O        9.76043425       1.04681319       1.84512497      -0.63292034      -0.66359352       0.74687004
O        5.81268646      10.81007038       0.03980533       2.43596505       1.63006894       2.60662360
O        6.95562089       2.29896882       1.59983837      -0.37120807      -2.07912554      -2.07349805
O       10.28361464       1.59491668       5.77714359      -0.95935568      -1.24935256      -4.06940918
O        7.89611593       7.13006268       3.60020367      -1.02667033       2.98616896      -1.92504028
O       10.46249671       4.13840603       4.41597437       0.33783946       1.39278513      -1.29742823
O       10.20870229       0.83448355       8.08489413      -0.43764002       0.17222760       4.00676765
O       10.80278582       1.81819277      10.83755940       0.79999613      -1.23939704      -1.41213415
O        1.46016127       7.79851074       7.64283600       0.11819483      -2.76716391      -2.09348119
O        3.06893798       4.26466995       3.51868664      -0.30529769      -0.76172027       1.46823932
O        8.54247950      10.99805130      10.82310313       2.17243804      -0.08711739       1.36723721
O        7.64863317       9.20991012       9.58173245       3.65902129      -4.77915139      -0.30430045
O        8.63896662       7.76728709       0.76753709       0.10809128       0.66232955      -0.78703092
O        6.90308316       4.33325775       7.85107224       1.22089076      -1.31582802      -0.30533266
O        4.30085261      10.43914965       8.16854788       2.02665683      -1.11170028       2.01801342
O        4.91784891       6.33139957       1.96986263      -1.29070603       1.19194504      -1.83228312
O        5.03105442       2.22418443       7.97426541       0.04341134      -0.74427288      -0.32962230
O       10.49988974       3.68759828       7.15761034      -1.19430010       0.26347389       0.55901623
O        7.47061192       6.20876732      10.02612102      -1.06477447      -0.41977983       1.87511930
O        2.20043472       4.83500333       9.06533967       0.09245254       0.23990836      -1.45199367
O        4.83257481       3.31564555       2.17798557      -5.78445050      -0.93348868      -0.47733522
O        3.72852246       6.60857971       5.91679502      -2.16034180      -0.22193607      -2.36406825
O        1.96899036      10.79263256       7.03550080       0.35294840      -0.54693814      -2.41024696
O        1.80241328       9.68378115       3.45659711      -2.16571041      -6.01914062       2.01821254
O        3.18020493       1.92457224       6.38405226      -1.95434520       0.37831257       0.90498163
O        7.11277958       1.89022064       6.27623849       2.49081666      -1.52568134       1.39054985
O        2.16549498       8.96474004       9.82272138      -2.15426503       1.32071510       5.92965626
O       10.98575953       7.16668574       1.95382722      -2.29660485       0.96248646      -3.60808723
O        6.22619159       9.86356370       6.00487774      -0.36001293       2.86099820      -1.40739292
O        2.78023425       2.86562820       0.71415331       0.21406032      -1.48110001      -0.11837609
O        4.75919794       5.71380425       7.85800492       2.46276073      -3.97633868       0.32057537
O        0.06928301       0.03909690       3.27620554      -1.79314832       0.36235144       3.59568490
O       10.55747489       8.75228566       9.80433654      -1.05014330       0.86865955       1.92980011
O        9.23060430      10.05163969       5.81071878      -1.47520143      -1.03490734       0.90512364
O        8.47321537       2.52152715       9.91907854      -0.23166307       0.31871614      -3.92279151
O        3.66707760      10.99892278       4.76293603      -0.01235628       1.60219210      -0.16276298
O        6.73980342       7.66258638       5.87887784       2.81499858      -0.70871078       0.70096239
O        8.07052516       2.32551015       3.77408053       2.33970725      -0.03771938       2.06099340
O        7.89802618      10.36841968       3.07503549      -0.84141773      -1.96852838      -0.33020357
O        1.22419732       5.88896979       3.40517634      -0.06775380       1.24065307       2.59560873
O        5.46478201       8.24469115      10.60701930       1.05315902      -1.48577131       0.74715256
O        4.36945785       0.45709165       1.47493021      -1.94857575      -1.43137675       4.76358089
O        4.50866110       8.59820383       4.04306041       1.99162666      -1.53354393      -0.46675121
O        5.18270007       2.66912481       4.85177604      -0.52214324      -0.59949879      -2.94144921
O        1.48809358       2.53839972       8.96554688      -0.20688335      -0.05434593      -1.23693431
O        9.24721951       4.36955215       0.63655230       1.75126755       0.89845528       2.01226924
O        7.14834566       0.20463422       8.46436267      -0.21500003       0.71726968      -2.14398324
O        9.54930442       6.85621486       7.83164119      -1.59100212       2.58731600      -0.01370860
O        7.08728578       4.71720490       1.90501480       0.31707955       4.87069983      -0.59523872
O        0.72197802       4.45366919       0.74972006       1.21043917       2.41383968      -2.46805569
O        6.14504422       8.56100940       1.80504840      -1.21804261      -1.35477611       2.75123845
O       10.83275178       8.06842531       5.21595659       0.90764131      -0.75153384       1.37432284
O        2.20924221       0.59056704       2.85868442       3.44443504       2.33310160      -0.18350872
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.314803 stress="0.0750651553759085 -0.014031797891779598 0.014856738677234357 -0.014031797891779598 0.05279051296964225 -4.892972409050397e-05 0.014856738677234357 -4.892972409050397e-05 0.04230348844820692" free_energy=-2686.314803 pbc="T T T" config_type=melt 
Hf       0.26922347       9.03325730       4.35300069      -3.93728933      -3.99326919       2.93476952
Hf       9.98472044       0.52795291       3.29632302      -0.33251057      -1.62675774      -0.12848169
Hf       8.38638924       3.36195437      10.19775196      -0.75294753      -1.07327258      -1.50860674
Hf       6.63074851       9.86226302       0.61949713      -1.84303946       1.66526349      -2.22794542
Hf       3.18614305      10.37752174       2.69747176       5.60563991      -0.65882755       2.12987043
Hf       6.87622083       2.97435267       6.92824462       0.64158050       0.54125555       0.34278310
Hf       0.78719572       9.12122539       0.50471003       2.10130412      -3.36674332      -0.70896077
Hf       5.33131272       4.94338779       9.73539552      -2.90558499       2.22524043      -0.25709639
Hf       7.14057704       5.76177185       1.66191102      -2.85585787       6.51846968      -0.59996316
Hf       7.50344503       0.09077937       8.74871174       1.53251022       9.34545185       6.31281702
Hf       6.56677394       8.90024653       3.61376123      -2.68364130      -3.35065011       0.46258824
Hf       9.97402203       0.11269269      11.05069666      -4.08940579       3.65632776      -2.28886139
Hf       1.78489637       6.23840461       3.89454295       1.25631514       0.17769700       0.80007992
Hf       8.44489452      10.34447314       5.74851307       2.47774150      -0.29307169       0.80431424
Hf       1.16626051       2.28625930       1.44963169      -0.35545989      -0.10356987      -0.37634796
Hf      10.36683854       6.12491663       0.97091062      -5.25180162       1.85799184       2.89353801
Hf      10.39724469       3.69894403       4.45844148       0.24418674       0.24645131       1.14460960
Hf       9.98057727       7.07946807       7.24188566      -0.35222573      -0.94035172       0.80252115
Hf       1.56452009       0.77682298       5.73982531       0.84935350       3.25912760      -1.65030148
Hf       5.73493739       5.79715455       5.72062785      -2.92836832       3.14464871      -2.06286833
Hf       3.73318889       2.87764851       4.08867169       2.94878337      -3.25396858       0.59979461
Hf       3.81702647       7.29183914       0.97168514       3.28590340       2.78414262       1.43921398
Hf       2.31501622       6.25108470       7.37561052       2.95520313      -1.64761594      -2.08542455
Hf       1.22059286      10.14590900       8.33329524       3.72019642       1.86882025       2.72714423
Hf       4.13622820       8.57389397       9.00209697       1.06477710      -3.60275518       4.33449151
Hf       1.44181553       5.14687607      10.32638043       4.30683754      -0.12243564      -2.66806504
Hf       7.06215831       3.48337414       3.50837843      -1.91904104      -1.93557866       0.92346462
Hf       5.25834528      10.46855580       6.56597898       2.88885099       0.13378887      -5.09311226
Hf       2.90776264       1.83447421       8.94596966       0.32789646       1.49153502       0.35401614
Hf       7.33826281       7.53603178       9.07017249      -1.56534140      -2.78061800       0.43815047
Hf       5.93815876       2.33893587       0.67541562      -6.90010814      -3.32554434      -1.20078304
Hf      10.92883104       3.12885224       7.59087030       4.92177326       1.11195394       1.98974587
O        0.72844985       5.82702154       8.45765136      -0.21336052       1.01560270       0.09219896
O        0.19571399      10.92179773       1.78643008      -2.22028965       0.43698967      -3.23055491
O        8.34236843       3.36045465       5.07483265      -0.36653856       3.30594226       3.36764908
O        5.42813773       6.83972627       8.40686426       1.52317162       4.56362827      -0.30582219
O        3.39854156       5.82131634      10.61051635      -1.51435694       1.15807503       1.87606212
O        4.66879268       3.06869484      10.12142220      -2.21013489      -0.09703940       0.87347849
O        2.09010146       9.33816982       1.73838062      -0.93601280      -2.61004517      -1.99060866
O        9.40588447       4.65106406       0.15925531       2.62927545       1.48178564       0.94373951
O        5.66540580       3.24946006       5.21451485      -0.65202363       0.37196482       0.41674720
O        0.27519470       4.87392840       3.09414242      -1.29250061       1.53670366       0.34936054
O        0.88423344       6.98884721       0.06783305      -1.92500582      -0.73383577       0.98480375
O       10.54713447       2.17752895       0.25929080       2.15695444      -2.58014439       1.84524517
O        5.61589027       0.36990552       0.07364599       1.78574669      -1.64077036      -0.02823302
O        7.61251538       1.86412261       0.67949892       7.14627411       0.20660104      -1.17360410
O       10.65116018       0.04990961       5.13702004      -0.63301037      -1.51880177      -2.67709143
O       10.88287810       4.98954777       6.23230455      -0.63296929      -2.12437748      -1.47413957
O        8.24935337       4.81513943       2.81970137       4.57294998      -0.86085264       0.84342468
O        1.03041324       1.00106496       8.81278305      -3.58854375      -0.61920757      -2.20372373
O        1.65065179       3.51686614       9.12860892      -1.41298394      -0.21711927       0.22042832
O        2.44052984       8.08651403       7.80608742      -0.86649649      -1.00064864       1.79978495
O        2.39828943       4.09207766       4.33751488      -0.96700507      -0.84631644      -1.39938318
O        8.21659945      10.25076509       1.93132831      -1.50589909       1.08524867      -1.76432521
O        6.01004523       8.99468378       9.67662599      -0.18210794       1.61997730       1.00542013
O        9.19092515       7.37594197       9.68812725       0.96576425      -0.13750996      -2.70603932
O        6.63982358       2.46004308       9.07487714       2.52921917       0.93662589      -2.71668690
O        3.99139472       9.70264427       7.63057378       0.19697762       2.31838849      -1.51243175
O        3.20662641       7.29758466       2.80266041      -2.40901298      -3.28353433      -0.62603537
O        5.66877234       1.04270790       7.12787752       0.51791640       1.66328473       0.79154306
O        0.07954468       2.21178636       5.93410989      -1.24793424       2.05601912      -1.64736939
O        7.20392715       5.20598937       9.81012804       2.91150010      -0.77756785      -0.74250841
O        4.01142834       5.36788625       8.32034814      -5.65770916      -1.74151919      -3.11584284
O        6.50505373       4.12956999       0.98411953      -0.31342090       0.66186104      -1.59080732
O        3.53338861       5.76474607       5.31598641       0.64041655       2.15782160       2.33998573
O        1.74823254      10.18937155       6.35997911      -1.29706953      -1.45767854       3.59785557
O        4.61745332       9.38465081       3.61784076       2.09447738       1.30008167       2.81447287
O        2.85407007      11.09868780       9.52433990       1.11120931      -0.58222420      -1.52683515
O        8.57093774       0.80633354       7.15040108      -0.89694825      -1.14244406      -1.70065269
O        2.39198943       9.10269215      10.53782337       0.69348571      -2.78179514      -1.89667952
O        0.29114280       7.66380287       2.88640957       0.27893672      -0.36730321      -0.46013664
O        6.64579658      10.54639194       4.79521354       1.36600515       0.09074028       2.94538741
O        1.76926950       4.07249500       0.75659586      -1.21097460      -2.17458930       2.09196743
O        6.64619433       5.00580077       7.16493377      -0.25605860      -4.89511421      -0.13044091
O        1.83550719       9.81432008       3.97426380       1.19501906       2.60976217       0.73683524
O       11.03016765       9.92367112       9.86048051      -1.30091527       0.91376396       1.91814632
O        7.05023975       9.90113367       7.69409327      -1.76926489      -6.32846154      -7.75713405
O        8.92441988       1.55865605       9.51359072       2.00027741      -3.01264223       1.42773715
O        3.37587293       1.04207811       4.96533455       0.33597398       1.33106946      -1.50675447
O        6.42144885       7.65810977       5.71378892      -1.14572778       0.37198405      -2.85775812
O        8.75810404       1.72170721       3.91774440       0.22920612      -1.33834273      -2.63145582
O        9.05783574       9.18157406       3.86866928       0.29824852       2.43601308       3.04542112
O        1.04281142       7.40615929       5.49784293       0.05102058      -1.01857671      -1.18674425
O        5.82237043       6.87927969      10.88914067      -1.63306865      -0.91395187       2.59417675
O        2.82831381       1.09198673       2.35916332      -1.49546749       5.15437701      -1.83071921
O        4.71792022       9.33763200       1.30905612       0.43602591      -1.34973521      -1.90745886
O        5.77371929       2.07374571       2.61604415      -1.31591013       1.54965123       1.98992449
O        2.51510619       1.98728157       7.10167752       0.35567177      -0.39674510      -0.85691892
O        8.52590438       7.17503050       1.09750888       3.09963824      -1.78207976       0.82506753
O        8.26722438      10.00870441      10.25886727       0.67434505       2.17713364       0.24078753
O        8.16658576       6.79225373       7.08971375       2.51592827       1.42073888       1.83856061
O        5.88510186       5.20924739       3.25804552       0.24511797      -3.98817412       3.20762538
O        9.43512545       3.84338064       8.23974903      -3.77672034       0.18506627       1.92902367
O        5.77487479       7.27288672       2.71874230       2.92944020       2.64180930      -2.21621189
O       10.03070193       9.00258436       6.43367264      -0.64761968      -1.28151456       1.23552661
O        0.48624921       2.30763203       3.23666512      -2.44936221      -1.11118396       0.60562601
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.62768807 stress="0.07033333932543176 -0.00836253143758269 0.0015568967351143115 -0.00836253143758269 0.061604050401582296 -0.006038680351713694 0.0015568967351143115 -0.006038680351713694 0.03495736387167734" free_energy=-2690.62768807 pbc="T T T" config_type=melt 
Hf       0.09691620       9.05459393       4.37875129       3.65415018      -2.80690860       0.40029695
Hf      10.03744767       0.55097042       3.23149008      -3.36632290       1.37848623       1.43328925
Hf       8.39817829       3.34018033      10.14280059      -0.57067257      -0.75462257       0.50382248
Hf       6.65830861       9.90597660       0.51775499      -1.15099844      -0.00601344       3.52954689
Hf       3.32300942      10.45686405       2.78578762       1.43913755       0.40121809       2.52318118
Hf       7.01567755       2.96584041       6.92972779       1.79077655       3.16359603       1.33067600
Hf       0.79138743       8.99663602       0.51161582       1.16212288      -1.11139485      -2.41347699
Hf       5.29050695       4.93652620       9.59994346       1.60657345      -0.19429959      -0.68958817
Hf       7.09065254       5.74139434       1.67973405       1.32004611       2.10069601      -1.09830409
Hf       7.55475362      11.09303792       8.88921634       2.87323341       4.50973833       1.35334125
Hf       6.58994029       8.83965305       3.66183813      -0.38891507       0.31343814      -0.89118545
Hf       9.94988134       0.06198746       0.06626813      -7.50707253       4.79179129      -9.47906196
Hf       1.68748489       6.27502635       3.97726846       1.26562546      -2.40071464      -2.81107520
Hf       8.42870250      10.31389483       5.75416973       5.62809124      -1.79922044       3.40607033
Hf       1.17611132       2.22255653       1.50347199      -1.00201227       4.39310690       2.28960334
Hf      10.27432842       6.13198882       0.88508249      -1.40461682       0.78798680       5.20867804
Hf      10.25507831       3.70145330       4.52405938      -2.05865976       0.42484712      -1.55651551
Hf      10.07805917       6.87869222       7.28365555      -1.40524226       0.14094851       3.70690789
Hf       1.60457411       0.86196890       5.67293694       0.45239186      -1.74311811      -3.59221579
Hf       5.60832603       5.98008260       5.68878141       1.69727546      -2.23159704       1.48539123
Hf       3.93451689       3.01964249       4.11075385      -0.42178225      -1.77011802       0.47081926
Hf       3.86070084       7.27888337       1.06313084       3.57724889       3.53232659       4.63115638
Hf       2.23389873       6.24308038       7.19208790       0.64542563       2.76568980       0.19259145
Hf       1.22187832      10.27590245       8.30349190       0.59442705      -0.57438413       5.24258317
Hf       4.17756869       8.61246916       8.85520606      -2.84575191       0.51440769       2.63985387
Hf       1.61163730       5.14965403      10.26991990       1.79912236       1.35310597       0.77842113
Hf       7.05994805       3.33073072       3.50690037       4.95449135      -2.22013537       2.40117121
Hf       5.47975621      10.52264023       6.72105059       0.46653449       2.10257559      -3.89038191
Hf       2.75718920       1.87238751       8.87457391      -0.94505207       1.85136564      -0.69388795
Hf       7.16192622       7.60499479       9.02857898       6.43313644      -2.32006293       0.51399144
Hf       5.85076237       2.18476152       0.70939679       2.14952379      -2.50912665      -0.79517759
Hf      10.96022219       3.16415552       7.55647738      -1.14126192      -1.62802092       3.40091960
O        0.76861628       6.26176279       8.50126208      -0.33725088      -2.08869329       0.45744731
O       10.77138723      10.91251784       1.57547886       5.59831366      -3.10920844       6.50134752
O        8.24992773       3.79282736       5.43769220       0.43327448      -1.44941070      -0.84306840
O        5.52001284       7.17139905       8.20473509      -2.99459091      -0.46948749      -0.53977947
O        3.33777825       6.10952046      10.80497009       0.11651120      -1.86859291      -2.43452899
O        4.41082554       3.21782255      10.28647702      -0.14471332       0.01489591      -0.76524896
O        1.98433700       9.47912304       1.78272665       2.41774305       0.82387152       0.14573421
O        9.26603177       4.66798883       0.45863680       0.53264440      -2.54132513      -2.38145073
O        5.59614944       3.44710451       5.50759878      -1.23000952      -0.99412049      -2.31890202
O        0.22965229       5.56614638       2.97016885      -1.19155396      -1.59357255       0.65467826
O        0.80176107       7.05879999       0.19890581       0.60209590      -1.85387268      -1.34804104
O       10.84308499       2.01515112       0.33751093      -0.88189898      -1.90111264      -1.80442759
O        5.42567700       0.13377885      11.02623374       2.22546375       3.63894535       0.43470161
O        8.01802775       1.83193150       0.72116296      -3.13599150       0.85501256       0.05626615
O       10.63905401      10.99038842       4.95977042       3.01868379       2.23859864       1.85505246
O       10.76663982       4.60079112       6.41537499       0.25022559       4.15386330      -2.01671832
O        8.65882563       4.77862577       3.03293482      -2.93933958      -1.57926167      -0.02238532
O        0.64548176       1.12530379       8.50506981       0.79926557       0.37839865      -1.88356535
O        1.49452576       3.61320875       9.10536204      -1.31289450      -1.19999236      -0.73424729
O        2.47821288       8.09367063       8.03718911       1.37992423      -2.17516953      -1.84315915
O        2.05166622       3.67356187       4.24455236       2.91790460       1.02328348       0.14625638
O        7.95823478      10.16763094       2.23857916      -2.77179948      -0.54944995      -0.98623489
O        6.12894684       9.13763978       9.91218219      -0.74546659      -0.95789498      -3.20975687
O        9.39721815       7.36868729       9.16022743      -0.28312943       0.76355888       2.22578498
O        6.83225167       2.40632141       9.01353280      -0.02096632      -0.60817219       0.30870999
O        3.96805721      10.17459416       7.81045063       2.17362921      -1.14765782       0.03094655
O        3.26008094       6.56551747       2.89690728      -0.25013528       1.10527609      -2.71940026
O        6.07929536       1.29512067       6.86464670      -2.72407049      -3.93155539       1.17467738
O        0.16134650       2.47985289       5.73952808      -0.61858996      -2.51530685       1.37440688
O        7.31575502       4.97889001       9.85753449      -2.81074417       0.99135597      -1.75612000
O        3.46986089       5.19810768       8.09484824       0.96090427      -0.38725331       2.65745263
O        6.53308922       4.00398617       0.70974845      -0.74716075       0.49641561       1.73899226
O        3.72219391       5.79416111       5.51331830      -0.38109993       1.15485306       0.34588779
O        2.03883708      10.26853791       6.60595404      -2.47344216       2.31766962      -0.76217412
O        4.75144010       9.32436811       3.93819499      -0.81038201       1.43215520      -0.85109876
O        2.80948146       0.11445310       9.40848071      -1.35982269       2.03600970      -0.17394373
O        8.51184265       0.76708968       6.98702337      -0.21926500      -1.72241117       0.95030231
O        2.36021485       9.12315619      10.17862515      -1.17561894      -1.44760966       1.57572810
O        0.24677977       7.98090152       2.56868457      -0.19578085       1.71075554       1.94906293
O        6.73056229      10.54035330       5.20558151      -1.56372587       0.27956031      -3.58128691
O        1.61764818       4.06428031       0.97018042      -0.42694664       0.77782177      -2.42685714
O        6.18656865       4.88255628       7.28450849      -1.12978078       0.03523030       0.77023792
O        1.99622102      10.00805329       4.25327899      -1.46002000       1.35047421      -1.78301702
O       10.70622006      10.18073477       9.73432655       3.13447477      -1.72059962       1.38749439
O        6.88657391       9.27315105       7.38619331       1.10220726       2.76819001       2.04286854
O        8.91026873       1.12230879       9.81302796      -1.02249631       0.56612515      -3.39497387
O        3.75267858       1.00565731       4.32677559      -1.22888794       1.42132431       2.19097412
O        6.87420028       7.88576017       5.32094475      -1.53459792      -2.39600341      -1.03730994
O        8.76132618       1.85161535       3.78334742      -0.50960364       0.39879211       0.29313633
O        9.40643440       9.48296420       4.10531545      -3.71828580      -0.72051384      -0.57126967
O        1.27834041       7.41808774       5.52739059      -1.59498992      -0.46439984      -0.23213862
O        6.13240868       6.80334502       0.01830864      -2.08185728      -1.19784567      -1.19975667
O        2.76791149       1.50371657       2.23564592       1.91599055      -2.55933117      -1.14978896
O        4.55832468       9.25683896       1.05123849      -0.59554845      -1.71837866       1.21703018
O        5.81437334       1.89144179       2.68047401      -0.74775001       1.66890684      -0.59939915
O        2.42860328       2.00097154       6.90121368       2.27084115       0.90150743       1.69662601
O        8.63970726       6.93964180       1.37246998      -0.39438267       1.07481995       0.05413671
O        8.33464079      10.00546283      10.50262272      -1.45054070      -0.04632924      -0.62355567
O        8.31504103       6.50670695       7.47022361      -3.00844831      -0.05006065      -2.25226798
O        5.67480843       4.54551475       3.40892997      -1.77051587       3.28462835      -0.94451104
O        8.91854018       3.84665277       8.24781477       3.55302303      -2.80077562      -0.41128295
O        5.99837014       7.41090559       2.37997101       0.67712667      -1.37561180       0.70395175
O        9.96486965       8.76921298       6.92600137       0.45085518       1.90990238      -2.51811808
O        0.12799079       2.21606548       3.35415943       0.16201961      -0.88680892      -2.35154842
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.87962983 stress="0.06408746685414124 0.012026883078832155 0.003909392490618472 0.012026883078832155 0.06055444325579813 -0.029876293511322722 0.003909392490618472 -0.029876293511322722 0.04100827208250823" free_energy=-2692.87962983 pbc="T T T" config_type=melt 
Hf      11.04827214       8.19212498       3.76782507      -0.98162104       0.80244893      -2.75438593
Hf       8.97241413       0.11742166       3.62860604      -0.56955266       1.65033761      -1.64898971
Hf       8.51288763       2.43558660      11.07367218      -2.15884727      -0.78711543       0.80426294
Hf       6.39043657      10.17471024       0.54576250      -0.03428865       1.43071798       0.85037829
Hf       3.45566453       0.21006507       2.76894892       5.59064160      -3.16150428     -13.05447698
Hf       6.90259077       3.87389220       7.43798430       2.92812086      -0.22614234       2.09512219
Hf       1.58766633       8.14327524      10.73450948      -2.35112107      -0.10302800       1.28388370
Hf       4.47240847       5.83596755      10.19458802       3.93363417       0.77149082      -2.34124295
Hf       6.80802612       5.01755850       1.39954302       1.87611756      -0.78938976       0.38393321
Hf       8.63154699       0.26568499       8.82778192      -2.57468266       0.88576991      -0.03910052
Hf       7.17453522       8.47232256       3.87190464      -4.04990461       0.20864306      -1.39131754
Hf      10.64933668      11.04923082       1.20743760      -2.08963544      -0.48735702       2.05230562
Hf       1.43755640       5.86391463       2.13679537       4.99201260      -0.53920051       3.68876933
Hf      10.84685339      10.05461169       6.84187356      -5.10432962       2.27404525       0.95473918
Hf       1.12089227       2.80587922       1.26738908      -0.30879816      -1.32589850      -1.23347468
Hf       9.85557837       6.10329143       0.66917115      -3.39523270      -0.87627562       2.15443989
Hf       9.97454174       3.71451393       4.10179041       1.42069047      -4.20660371       1.18374300
Hf       9.59436366       6.27765013       7.10836361       1.84015381      -1.62322253      -0.43640432
Hf       2.33693910       0.00482427       5.10063123       0.64632393      -2.28257965       2.48886389
Hf       4.51182893       6.11661830       6.09571564      -2.79546750      -0.49912307      -1.66452813
Hf       3.27594752       3.09802346       4.32644370       3.61234889       3.53294139      -0.04153131
Hf       4.13940236       7.13907810       2.67050901       1.03184295       0.07322969       1.25162105
Hf       1.35682767       7.10513925       6.00386774       5.87813409      -2.57487443       0.54993954
Hf       0.82660130       0.34324934       9.56476180      -1.01833997      -2.30442306       0.29074664
Hf       3.92734729       9.40923968       8.62607360       1.49424440      -2.68305908      -1.40438089
Hf       0.72477353       5.18038873       9.27565421       0.80831827      -3.94065028      -2.84032191
Hf       6.58452810       3.00318390       4.24673451       0.54363606      -0.58593769      -1.39656320
Hf       6.04183502       0.14421713       6.30748614       2.26866670      -2.14476769      -1.61239855
Hf       3.70192481       3.06604051       8.44610945       1.80711696      -1.50827011       2.97760570
Hf       7.68231222       7.36080682       9.69249001      -3.66863661      -1.46553510      -1.57197416
Hf       4.84507429       2.29702813       0.35443171       0.24370635      -3.03679466      -0.10772031
Hf       0.60408107       2.26893910       7.24013036      -3.82791108       3.49554193      -1.46493970
O        0.78280153       6.29074264       7.64823375      -1.88528752       1.40217974       0.96804369
O       10.91853594      10.08763885       3.04417117      -4.34682062      -0.38598451      -2.08787558
O        8.37299972       3.93289621       5.11728731       1.58035643      -0.87650201      -1.20115560
O        5.62295069       7.22990500       8.72293349      -0.19879773      -0.80223698       1.59096116
O        3.16117052       7.60320639       9.74421835       0.42356641      -0.45484858       0.03911541
O        5.06785909       3.67709724       9.89347201      -2.27627457       1.45787422      -0.53627968
O        1.90787617      10.10581809       3.12763631       3.68229596       0.53904492       1.99073618
O        8.69050124       4.37580416       0.76225141       2.08866373       1.36685949      -0.22937939
O        4.85835995       4.04888602       5.01536213      -0.79265113       1.05164581       0.99215498
O       10.97744242       5.09370755       2.78992212      -3.86274855      -2.05468310      -0.23338791
O        0.18328560       6.51983811      10.43997959       3.35483480       5.30293058       2.65908756
O        1.26261445       0.87011972       0.27749748      -1.64329553      -0.15002893      -0.00490747
O        7.19671846       0.88973593      10.76922895      -0.14892727      -0.95607328       0.12650923
O       10.04139057       1.82896639       1.30640456       0.52974726       2.14587137      -0.12107944
O        9.79814495      10.71155905       5.21520606       2.24404732      -2.10719963       6.38914432
O        0.34316970       3.00301018       5.36875884       0.68842861       1.55686534       2.76384505
O        6.53683130       4.66894751       3.31425380       0.67394884       2.20993269      -1.84407847
O        9.98408432       9.97118686       8.76892664       1.87506043       0.45654861      -1.00699197
O        2.22373380       1.52616971       8.74765876      -2.58109213       2.80177185      -0.49662839
O        3.49551863       8.30519588       6.32610901      -2.34970216      -4.56410237       0.24944723
O        2.32365588       3.88371091       2.27276893      -2.89123594       0.73887943       1.33461152
O        4.69975886       0.45619139       1.07702218       1.65864533      -2.14551331       1.72877583
O        7.64932494       8.77029618      10.95342614      -0.53582983      -0.04954334      -1.86472926
O        9.28072440       6.32826873       9.42979901      -0.55715304      -0.51422834       1.13798992
O        7.69973372       2.58129723       8.85868146       0.59905463       1.22109506       0.04143246
O        4.96622836       9.80574995       6.92281577       0.06259581       3.26699233       1.88251561
O        2.59674228       7.33248919       1.23666315       0.73293908       0.57067649      -1.46888409
O        6.67611653       2.37097892       6.30876115      -1.55531041      -2.59809472      -0.95073710
O       10.11213342       1.22117323       7.95343950       3.25805476       1.16089537      -2.08545601
O        6.70082992       5.34418252      10.42147779      -0.97736773       3.21711863      -0.15122715
O        2.79819035       4.73350955       9.27673973      -0.14338153      -0.52304946      -0.08467563
O        6.81425570       2.97154705       1.44586340      -1.53420757       0.87517548      -3.23310065
O        2.50690038       5.34604768       6.20574200       3.08184143       1.66644443      -0.66415931
O        1.13586647       0.50504847       6.84792042       0.12603755      -4.33241793      -2.56824711
O        7.24327208      10.30304213       4.64911916      -1.18509471      -0.22431218       0.81248906
O        4.32587933       1.28180847       9.90130072      -0.26900353       2.33991950      -3.15065629
O        7.42740795      10.59950926       7.50746946      -1.61246633       1.17187993      -1.33650869
O        1.74218812       9.50787741       8.65465936       0.25459054       2.02120319       2.34487365
O        0.26551971       7.52155030       1.85737487      -3.12871770      -0.70974853      -1.41258915
O        8.61395244       7.58420831       4.47605691       2.46796525       0.55059910      -0.59741973
O        0.56772247       4.05187146      10.96791039       0.35761403      -0.24211340       2.00845677
O        5.01391172       4.57685259       7.39674744      -0.40361119      -0.06674165       1.29032526
O        2.50011832       1.31077510       3.74679667      -5.69248531       6.43753451       2.97099959
O        0.20226168       9.68862875       0.09426153       2.43308316      -1.79014016      -2.81609749
O        9.29070095       7.98871202       7.45787663      -0.30042877       2.52364879      -0.41541774
O        9.64595604       0.92515728      10.30253552       3.70497947      -0.15698705       2.25241395
O        4.31990422      10.83005247       4.22200447       0.79313059      -2.01604865       6.20971657
O        5.50970496       7.28479228       4.41583109      -0.61766546      -0.57133417       0.05207256
O        7.89491644       1.61139805       3.35953862      -1.85812518       2.73379774       1.76049804
O       10.80821078       6.48922236       5.22512819      -0.86107941       0.34372643       0.64379904
O        1.73679160       7.12896604       3.71842884      -1.26157141       2.00089420       1.93360745
O        4.90540474       6.17048814       1.07079005       0.10698362      -1.24817685      -0.20199688
O        3.00601573       2.31104677       1.00829576       1.19465090      -0.62197585      -1.13183152
O        5.08357250       9.88048225      10.04937789      -0.11648458      -0.86902985      -0.10551090
O        5.00701781       2.06023246       3.50790525      -2.94258695       0.61334833       0.03262323
O        3.40167584       1.74131108       6.12407925      -0.90860242       0.68392165      -0.38012947
O        8.36105083       6.97536328       1.51791681       0.43907993      -1.93757015      -0.91106213
O        8.22934574      10.52587848       1.65335388       1.36190597      -0.38906424       1.70606058
O        7.89556778       5.53257919       6.82771186      -2.27444584      -0.85470894       1.75123947
O        3.13834617       5.36172420       3.56598169       2.72003511       2.54056227      -0.85979222
O       10.52818104       3.97327790       8.42605839       2.46169354      -0.37438411      -1.02729634
O        5.53404381       8.78403691       2.11691025       0.00434178      -0.51880213       0.08380486
O        0.71852828       9.06492547       5.58086145       1.81056789      -1.35369622      -1.20120736
O       10.48421133       1.62775235       3.81244201      -1.04562876       1.51608912      -1.37345747
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.76246227 stress="0.06141500614387196 0.00842518976045216 -0.004607232469984623 0.00842518976045216 0.05797267388886368 -0.019555952579282575 -0.004607232469984623 -0.019555952579282575 0.03785452039595759" free_energy=-2692.76246227 pbc="T T T" config_type=melt 
Hf      11.07991387       8.19619751       3.74368871      -2.27927501      -0.68727730      -1.58336514
Hf       8.96354832       0.10847122       3.63019306      -0.42182806       0.61892445       0.88299588
Hf       8.48950480       2.40691221      11.07802584      -1.76825858       0.30195085       1.42074443
Hf       6.41486150      10.17411044       0.51278965      -1.16553472       0.66594225       1.61544211
Hf       3.49120962       0.19035101       2.76961104       3.82335811       0.85851129     -10.20827347
Hf       6.91845123       3.82664336       7.44338960       1.01134789       0.49562085       0.90921165
Hf       1.60812393       8.16404084      10.74020568      -1.25338322       0.17539043       0.35906020
Hf       4.47050033       5.87581931      10.21589422       3.54401856       0.44587498      -4.06160727
Hf       6.83074995       5.01286052       1.37173401       1.44932987      -0.04792755       0.52412984
Hf       8.62886767       0.30182300       8.84537047      -1.12896698       0.79371375      -2.35425763
Hf       7.18608491       8.48863920       3.89675376      -5.31230302       0.66349477      -1.11827818
Hf      10.61168962      11.10139279       1.19099056      -0.40016657      -2.27610485       1.26363995
Hf       1.43006402       5.83967730       2.09399249       2.74098360       1.64988554       4.61202855
Hf      10.82284088      10.05998545       6.78189654      -1.15318849      -0.29399931       3.25466696
Hf       1.12607431       2.83567068       1.25465978      -0.51191470      -4.20051263      -3.25783398
Hf       9.86542385       6.09617082       0.66464689      -3.20213917       1.20867845       1.11644738
Hf      10.00149060       3.69585240       4.10546740      -0.30105705      -4.61459626       2.13651557
Hf       9.61504162       6.27630769       7.08452138      -0.37143677       0.74605181       0.01219955
Hf       2.36655529      11.08224742       5.08384496      -0.09997361      -4.00674186       4.85792895
Hf       4.47173702       6.08726414       6.07782341      -2.38473412       0.83848166      -0.79035530
Hf       3.27182412       3.09618119       4.34702181       2.81663227       1.68527587      -0.11899563
Hf       4.13333861       7.10474516       2.68980222       1.52676823       0.93033566       1.36249124
Hf       1.37396582       7.10394065       6.02063401       7.32074920      -1.42521673       0.07739784
Hf       0.76042469       0.35643759       9.58612453       0.41007175      -2.82151980      -0.50997146
Hf       3.92432641       9.44760849       8.66470111       1.08777066      -2.34191852       0.12491242
Hf       0.68425077       5.14491528       9.29378258       1.95857353      -0.80591667      -3.13710960
Hf       6.53642044       3.01520842       4.26288566      -0.46326266      -1.75225177      -2.82176203
Hf       6.01425126       0.15107294       6.27228126      -0.27243862      -1.78514577      -1.80436643
Hf       3.72391278       3.07280524       8.44897593       1.76815642      -1.65997761       2.36975346
Hf       7.67362813       7.33206434       9.70321031      -3.77368380      -1.74008478      -1.68878485
Hf       4.87186009       2.29978677       0.37422119       1.09298530      -3.75197182      -1.45632601
Hf       0.64277311       2.29155463       7.25362217      -1.44979524       3.23745347      -0.74840988
O        0.77246455       6.40382464       7.63396375      -2.86309175      -0.15663649       2.77193046
O       10.88847412       9.97922373       3.20481601      -4.59359164       2.99550563      -3.51404555
O        8.15867863       3.81846310       4.99033884       5.48764199       0.06892968      -0.15205388
O        5.66046012       7.23536073       8.75158611       0.47458953      -0.71281249       1.89663775
O        3.27933894       7.65311156       9.67613460      -0.95739179      -1.00164688       1.30174030
O        5.08894836       3.69740277       9.86111096      -2.06447861       0.77997199       0.57348716
O        1.91385583      10.24775310       3.08260918       2.34906015      -1.26542804       1.51552799
O        8.76392620       4.40744823       0.61745303       1.05990896       0.40533684       0.49245763
O        4.82896735       3.93420333       5.02356338      -0.10125914       1.31210334       1.43478075
O       10.83926105       5.10013995       2.81140137      -1.24110969      -1.39839463      -1.30084997
O        0.23193186       6.64576859      10.41043271       3.15701304       2.96787144       2.54842660
O        1.26453825       0.80555091       0.40130023      -2.08655967       0.49672062      -0.85102010
O        7.22955179       0.88670828      10.87049770       0.08823121      -0.66342478      -0.68523784
O       10.03741934       1.90177222       1.29313712       0.58602276       1.69396425      -0.35798336
O        9.85594214      10.62776224       5.40706168      -1.58773697       0.84880833      -0.02235118
O        0.30936947       2.96843265       5.47764414      -0.15503101       2.48789845      -0.13654567
O        6.55740641       4.70928233       3.38786458       0.16307045       2.42748048      -3.47062832
O       10.09430362      10.09350911       8.78666447       0.58848867       0.94159318      -0.99640756
O        2.27406461       1.60580626       8.73347740      -3.49366013       1.65275310       0.59190509
O        3.54730550       8.24241502       6.25218489      -2.53683886      -5.17647803      -0.12364780
O        2.25521270       3.88399981       2.16586907      -0.49945881       2.79428301       2.89086594
O        4.57086593       0.37779255       1.11623527       2.94188293      -1.60833906       0.70300886
O        7.62821712       8.74944738      10.93554779      -0.45754370       1.04452001      -1.68441642
O        9.32201201       6.36159390       9.48959909      -0.17448213      -1.38644855       0.62096914
O        7.60935455       2.54735327       8.86164424       1.76624539       0.51145738       0.44379895
O        4.80477590       9.78972443       6.97920277       1.75006437       4.54407409       0.66564975
O        2.64096025       7.38983587       1.27868762       0.23347738      -0.43284641      -1.71822339
O        6.65120432       2.28265917       6.27878009      -1.52497000      -1.69452982       0.06720721
O       10.20812060       1.30876455       7.79146443      -1.54243951      -0.36589395       1.74658485
O        6.75941429       5.31436529      10.39480095      -0.99966861       3.28809000       0.55632940
O        2.79617747       4.64246616       9.32290482      -0.93487674       0.56523274      -0.16037425
O        6.78436260       3.04842696       1.42115212      -0.75360188       0.39212305      -3.07771563
O        2.55152188       5.39130562       6.29145007       2.66393903       0.63562951      -0.79024924
O        1.06299655       0.49264618       6.90501985       1.78890012      -4.52126396      -3.01487648
O        7.35961155      10.33232310       4.71997342      -1.84867896      -0.68473223       0.33540383
O        4.47086943       1.22535216       9.91463636      -0.35822330       2.36435277      -2.67507181
O        7.30773471      10.69756696       7.44735782       1.27211514       0.78646221       1.71287587
O        1.76806579       9.47516071       8.64901825       0.23772271       2.17441183       2.67661077
O        0.26007032       7.63668040       1.88231485      -2.58797707      -2.79613889      -3.63879718
O        8.67855724       7.71397261       4.42543676       3.15514118      -0.37789950      -0.29787060
O        0.68625654       4.06531829      10.91129581      -0.36814742      -0.61233090       2.87433381
O        5.01689339       4.67960583       7.51873957       0.63015461      -0.90573816      -0.18402106
O        2.33811770       1.25420116       3.83787893      -2.29213180       7.30656386      -0.26825221
O        0.25811997       9.64855884       0.06102211       1.16839679       0.43266149      -1.31618324
O        9.27586469       8.00888071       7.55668253      -0.15768328       0.05448376      -0.95954178
O        9.72609020       0.79332334      10.36507280       2.36492692       0.51453258       1.42188487
O        4.26049557      10.82350555       4.30453748       1.16742076      -1.85967726       5.88149373
O        5.49072554       7.24894029       4.50502276      -0.18035523      -0.39751528      -0.72853284
O        7.85364482       1.51682174       3.20427742      -1.93799801       2.78046744       2.03702637
O       10.92655358       6.58093364       5.11060133      -3.20284811      -1.84073575       1.58732834
O        1.67637562       7.17510292       3.58462700       1.58330753       0.40073997       2.09879605
O        4.86855464       6.14697369       1.02861962       0.58611804      -1.30239559       0.95508239
O        3.11014917       2.26160778       0.95361364      -2.39699633       0.99131621       0.21785790
O        5.05571372       9.82899217      10.21535307      -0.21835936      -0.87927549      -1.22312146
O        4.96639264       2.01170050       3.38703264      -3.22769483       0.92334804       0.51477394
O        3.44113296       1.78572598       6.27053518      -0.85253367       0.98588993      -1.14768210
O        8.36431641       7.08696722       1.38655193       1.04486854      -3.17937218      -0.62483095
O        8.14039409      10.56444734       1.69527240       2.50684718      -0.88647998       1.78202768
O        7.79484819       5.55450617       6.74717595       0.54048888      -0.90651826       2.19640256
O        3.08750387       5.34188363       3.70313018       1.92449569       1.12147810      -1.68485420
O       10.60681903       3.97373297       8.36690043       1.12623207      -0.36576170      -1.08216183
O        5.54295771       8.72400680       2.18735732      -0.12388320      -0.81339020       0.25544177
O        0.71641677       8.94557290       5.53379833       1.60727747       1.17644239       0.33901596
O       10.39995855       1.60632453       3.80539681      -0.53015326       2.22018387      -1.05998498
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.13237822 stress="0.044755168512068205 0.00305057751845083 -0.006328192546547987 0.00305057751845083 0.04543795279801901 0.00808359752093569 -0.006328192546547987 0.00808359752093569 0.011631464045889542" free_energy=-2687.13239486 pbc="T T T" config_type=melt 
Hf      10.96377522       8.08119026       3.91879005       3.60139090      -2.52933700      -1.49429766
Hf       8.13629358      10.96577689       4.53154710       1.02715156       0.66009361       0.58309862
Hf       8.46255949       2.84018317      10.49606758      -1.34223152       2.22108916       4.89268921
Hf       7.62970229       9.67399254       1.05694513      -4.43364900       0.11987368      -6.32992422
Hf       4.76552705       0.55250813       3.83279141      -3.89811030       1.58983623       1.56486190
Hf       7.02213505       3.57200556       6.99043634       0.23957330       4.15039277       0.21121929
Hf       1.85561124       9.09922909       0.37874689      -0.82169213      -4.25303742       1.79611245
Hf       4.89740831       6.95890890      10.28558354       4.47683682      -0.72133354       0.18797697
Hf       6.57216469       4.97099477       0.78420650       5.79470852      -0.18031255      -7.59868441
Hf       8.09036263       0.68515036       8.51980410      -0.24104998       1.13622656      -0.87507997
Hf       7.36178160       7.65684609       4.13591897      -1.62926254       1.64464547      -0.49691519
Hf      10.66823834      11.08682833       1.69079145      -0.18568201       1.81796937       1.17634151
Hf       1.00601042       6.05458264       1.34409005      -2.49182970      -1.10513979      -0.87933961
Hf      10.02181668       9.22529141       6.52109435       2.55891456       0.61707688       3.65409990
Hf       1.77792215       2.88991518       0.34598487      -4.69100218       2.65648965      -2.87693557
Hf       9.08914925       6.80103224       0.07762400       1.53810174      -6.43019011       0.34062084
Hf       9.51508522       2.73564419       3.30804743       1.02082449      -0.82655036      -5.26488390
Hf      10.30565437       5.61612209       6.99702835      -4.34391931       0.32438206       5.22226175
Hf       2.52524268      10.23384776       6.03447149      -2.07728753       0.55608099      -0.43267839
Hf       5.15689304       6.32195607       6.76042595      -1.60217992      -2.45966772       0.92413673
Hf       2.10017830       3.31779927       3.86446025       3.34380395      -0.94046978       2.66217942
Hf       4.18938739       6.25877068       2.69148099      -3.92033769       0.21443093      -0.66191796
Hf       2.10279387       6.49417293       5.70232187      -0.94781723       1.41864377       0.67002424
Hf      10.79822857      11.10600335       9.42849445       4.88735021      -2.91681459      -1.35515126
Hf       4.25543438       9.67020636       9.82058610       2.43368368       2.13099504      -0.61343001
Hf       1.36042402       5.95698278       8.91829926      -2.63158654      -1.05063338       0.88724596
Hf       6.26621730       3.76054151       3.69311943      -2.64141106      -4.70389416       1.11193072
Hf       5.31629242       0.45995669       7.15817537      -4.34689366      -1.78989946       4.11011226
Hf       3.60149212       3.33141793       8.71536969       1.22738287       0.49101314       0.11815860
Hf       7.75665109       8.31691929       8.69979313      -1.53646915      -0.26715972       2.22073845
Hf       5.34342778       1.45287771       0.67543439      -1.40989117       3.79527062      -9.17606496
Hf       0.52509975       1.87046159       6.62753336      -2.09774606       0.51882223       7.00873586
O        0.77200992       7.18877734       7.37923964      -0.85727483      -2.03966114       0.67962067
O        0.94189934       9.58857304       2.18087971      -1.36363764       1.55287231      -1.26327026
O        8.01129645       3.54656397       4.24741873       4.29554677       0.93853096       3.10733880
O        5.58595186       7.61287670       8.16747602       0.49302973      -0.10175622       0.85208682
O        3.25717581       7.91732038      10.16731971       0.39455493       4.36074035      -1.27684904
O        4.45862242       5.29906575       9.69503393      -0.87116037      -1.30927580       2.54909423
O        3.26825743      10.18306721       4.30714205       2.10315171      -0.25977667      -1.85684126
O        8.55146482       4.66426464       0.28558699      -1.40784596      -0.90440066      -0.00269432
O        5.70570774       4.04479417       5.59129407       0.53083245       0.78157089      -2.63341783
O        7.16420624       2.86138896       2.15413612      -0.56236391       0.41256202       0.57882494
O        1.28213025       6.96089668      10.65448251      -1.44628775       0.88229674       2.01935731
O        1.33467664       1.38680596      10.29986431      -2.14409480      -1.40372021       1.31070356
O        7.18480689       0.41791955      10.61544225       0.19806978       0.26280920       0.46479962
O        9.55858476       2.05156281       1.41353945       0.91744993       0.14504899      -0.63239074
O        9.62368972       0.13926223       6.27025139      -3.96729771      -2.24640914      -1.49902785
O        0.74770240       3.33980635       5.65594952       0.17021623       3.91947440      -6.25583285
O        5.90727210       5.10320936       2.40150380      -4.76141801       1.43842643       6.23465451
O        9.29261897       9.57485608       8.65571179       1.02478777       3.69124482      -1.14856317
O        1.81996418       4.04000566       9.49939348       3.76667788      -1.78050832       3.63293093
O        3.85790622       7.27937043       5.62911451      -2.48821483       0.89922814       1.50680648
O        0.61638872       2.97680718       2.75708823      -2.43699688      -0.30447072      -1.87084526
O        5.61766668       0.48956810       2.05769298       0.29246500      -5.05204267       5.02997635
O        8.64763527       8.48971584      10.74336506      -1.97865991       2.13577746      -1.55695531
O       10.03138770       6.33261927       9.13539353      -0.72918904       0.79610571      -0.01419474
O        7.78827983       2.94167572       8.75476327      -0.49099654      -1.60013162       1.63171461
O        3.65960987      10.19242464       7.88881926       0.87154349      -1.05917526       0.04851245
O        2.55058064       7.18296062       1.59240752       2.28715931       1.41320098       0.38526549
O        6.77044260       1.64155328       7.01108787       1.09164005      -3.21000164      -0.00983914
O        9.72703377       2.34813746       7.38626518       0.00603203      -1.91866280      -0.13494836
O        7.16368075       6.48174487      10.35157210      -1.60218931       0.08834486      -0.42406789
O        2.83307766       5.98013069       7.60280052       2.75377996      -1.03188964      -0.57474119
O        6.40078299       2.86906949      11.10346298       0.81375983       3.58320942      -1.68705443
O        2.68606447       4.89120339       4.59786110       0.48280307       3.29636053       2.29116316
O        0.41347359      10.93149570       7.63091622       0.32659861      -1.10290358       2.40076207
O        7.13844076       9.42271939       5.08795570      -1.38464144      -2.09753284       1.41496978
O        4.36934810       1.27303496       9.15090656       1.84372444       0.47992743      -0.89678820
O        6.85352299      10.21878092       8.18478022      -1.17680662       0.95514331      -1.11299098
O        3.54231761      10.23845521       0.46742530      -1.31580787      -0.03213313      -2.13772282
O       10.16923207       6.90873060       2.10025472       3.10204201       0.66126872      -0.41664707
O        9.60508185       9.37662672       4.63462123      -0.84636341      -0.88794007      -2.10643996
O        0.01539129       4.76990636       0.12233613       2.68116567      -0.07902855       2.56115133
O        5.31142328       4.41847209       7.76379237      -0.27802391      -0.38788497       0.53481814
O        1.37415920       0.66519471       5.56396334       1.94666545      -2.72615921      -3.31207287
O        0.16991652       9.37825606      10.39586326       2.59910096       2.83642088       1.17397881
O        8.45347532       7.79107312       7.03972938       0.88903426       0.97035731      -2.12703102
O        9.51985829       1.27558722      10.06282405       0.09791263      -1.61292142      -1.41278406
O        3.94227062       0.69429862       5.85182379       3.12874949       0.30593740       0.65909003
O        5.59601793       6.80378343       4.61397737       5.74851239       0.18129790      -2.62501587
O        6.55576985       1.17977643       4.16255294       1.67354497      -1.08997177       2.63994662
O       10.54251357       6.92564916       5.51986467      -2.04154282      -0.49667319      -3.57199048
O        1.59266999       7.17469361       3.86481913      -0.78613964      -1.12382314      -1.35221360
O        5.13913333       7.10516768       1.22995684      -0.87550242      -1.77009763      -0.39787624
O        3.45419291       2.35486809       0.70870291       3.51492408      -1.37667403       0.35368600
O        6.09769731       9.08219458      10.78112086      -2.50200386       0.22917763      -1.73528290
O        4.01670469       2.54117201       3.89813097       0.98294203      -2.70648237      -1.49343950
O        2.53292877       2.60352967       7.47550461      -1.19889186      -1.09759654      -1.54267645
O        7.66333569       6.65381034       1.80263043       0.22543367       1.60430559       1.72638601
O        9.46943296       9.83507580       1.10989117       2.65252239       2.37648821       1.97724592
O        8.07786026       5.15261714       7.19538879       1.70879484       0.56614099      -1.52644184
O        3.04332556       4.50121093       2.23476544      -0.93183994       2.06055920      -1.14129265
O        0.21989900       4.34825817       7.93574154       0.32911675       2.35757938      -1.31959935
O        7.47715417       9.86268321       2.89611765       0.34177797      -1.17940966       1.05154024
O        0.97864148       8.68990644       5.57121246      -0.03705107       3.90942830       0.60973670
O        9.77196438       0.78569034       3.33096809      -0.66349408      -1.99161442       2.35643641
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.04291434 stress="0.051341827450288556 -0.008877381678992479 -0.007385464870965118 -0.008877381678992479 0.04544534594047673 0.010108487185334917 -0.007385464870965118 0.010108487185334917 0.057553000201661667" free_energy=-2692.04291434 pbc="T T T" config_type=melt 
Hf      10.35751222       8.87005531       3.10877597      -0.48532910       4.15036278       0.57502186
Hf       7.29529610      10.27630154       3.75622317      -0.39022056       3.01671547       4.88745124
Hf       8.29240772       1.83716864      10.14907049      -1.50833055      -1.61142128      -0.42983424
Hf       6.97824465       9.81510871       0.35194432       5.18514268       4.44052389      -2.59132053
Hf       4.85688422       0.68496742       2.07339405       2.07570852      -3.29990247       4.36199236
Hf       7.19354296       4.03435522       7.28626779      -3.00987526      -2.66975338       0.01330739
Hf       2.34446713       9.24687407       1.16993872      -4.37720850       0.75525334      -6.10753601
Hf       5.15419239       7.47148863      10.59549849      -0.23603171      -3.19123993      -2.16370284
Hf       6.84694508       3.97536954       1.70953284       0.81899469       1.67152078       3.72365657
Hf      10.22367783       3.99677137       8.76259442       2.89516944      -0.30669289      -5.00360000
Hf       7.24762229       6.97538283       2.63876320      -2.02350828      -3.24254007       3.06917024
Hf       0.20134044       0.68874604       2.57852516      -0.02211431       3.71358406      -1.30357493
Hf       0.51211255       5.95259092       3.56556827      -2.46434898      -5.30183879      -0.38878812
Hf       9.85605344       9.87277739       6.80606011       1.92363489      -0.82308099      -0.23974410
Hf       1.81607404       2.76999791       0.13507286      -4.06728173      -0.36637477      -1.50394038
Hf       9.73800332       4.75419851       0.78931824       1.96155654      -0.45204299       3.05674774
Hf       9.86622969       3.25747382       5.25724143       2.81449494      -0.32008190      -2.55619279
Hf       8.50860762       6.57797341       9.38728259       2.97332377      -1.97284821      -1.08986859
Hf       2.56979864       9.52992591       4.50522514      -0.36061372       1.40280143       2.63310969
Hf       5.48091305       6.12062563       6.30542960      -1.20416112       1.17206319      -1.73717099
Hf       3.52662576       3.25758411       2.53375972      -2.61126250      -1.79273603       4.85966334
Hf       3.40827452       6.33993782       2.54657398       3.27965804       0.43136294       2.12239277
Hf       1.95019022       4.42639344       6.02195513       0.55747233      -3.46407295       0.41619511
Hf      10.98310253       0.26047818       9.83490408       2.16537430       0.40079403       2.92564722
Hf       3.39868329       9.35111371       8.26097303      -1.37101046      -2.10229677      -3.41882816
Hf       0.82919377       7.35552648       9.97544366       1.91451333       0.12424612      -2.05056255
Hf       6.66108934       2.27621655       4.58737595      -3.88789100       2.91303525      -1.52529598
Hf       6.43176795       0.41914558       7.15152504       1.37923168       4.64240014       1.64134150
Hf       3.52732752       5.27714887       8.84030761      -0.39932714      -0.06434668      -0.20829033
Hf       7.04247602       8.55864097       7.58515488      -2.47579085       0.72413506       0.46485671
Hf       4.24767475       0.61675516      10.13078529       0.68392227       0.28159147      -1.24550787
Hf       1.64286573       1.09017633       6.85897838       1.36499501       0.62361133      -0.37635291
O       10.29251166       5.85157421       8.29488611      -1.60742997       1.04118687       1.25611262
O        1.07215515       9.99963611       3.34200517      -2.75316257      -2.47751563      -2.77753839
O        8.78769690       3.19001431       6.80256184       1.34509031      -0.81279672      -0.78378797
O        5.00669414       7.99478576       7.53449385       3.32851609      -0.61704119      -3.30761249
O        3.76563436       7.62284892       9.25982873      -2.23389851      -0.39092126       2.40067443
O        5.16126769       5.62451228      10.01601174       0.04642417       1.42077836       1.75154240
O        3.24243519      10.02015013       2.56755684       4.33528237       1.29660973       1.41481892
O        8.12892249       3.38947993       0.55845847       3.28377645      -2.31997944      -3.27340939
O        6.88919826       4.57083905       5.24560044      -0.96722134      -0.59929934       1.53717401
O        8.21953602       2.37910597       3.18959078      -2.55963474       1.96641104       1.85440158
O        1.31267468       7.48316372       0.80858845       1.71969166       1.70104244       0.83815239
O        1.73560899       1.37491505       9.90889518      -0.64018789      -1.20452462      -0.41308813
O        9.13457836      11.04839154      10.93111228      -1.37759782       0.85269083      -3.42463731
O       11.04666090       1.64675954       0.84669135      -1.31458466       0.72505700      -2.46751507
O        8.40570821      10.87942271       7.42524612      -1.79363061      -1.79015633       0.02478165
O        3.15903624       4.64348271       4.24720091      -1.26751712      -0.69181294      -1.56330458
O        5.67417275       2.39268642       1.81772037      -0.57386317       2.39741217       0.78985031
O        1.06135477       9.27243618       9.25694237      -0.83375588      -0.80248080      -0.62762350
O        0.23370637       4.12343738      10.42436615      -2.39994180       0.00522011       2.17174257
O        3.06513636       5.78614268       6.62193068       1.56018353      -0.03659911       1.73766949
O        1.54094343       2.40080426       2.15947422       5.01491415       1.38571344       1.23501528
O        5.21643199      10.12962790       0.37882209      -3.63022352       2.31713649       1.13507580
O        8.13913540       5.73644311       0.10296850      -0.37780301       1.80436943       0.19728309
O       10.19077386       7.18201838      10.52588614      -4.04635239      -0.68626623       0.22512315
O        7.38691885       2.04874787       8.48268120       0.51383747       0.97982428      -1.22096493
O        2.62274179       8.94022292       6.29855902       0.73450022      -0.22256875       2.01416425
O        3.90933166       7.36018225       0.95110481      -1.06926023       1.92289274       1.54546923
O        5.75988015       2.35373514       6.45951554       1.84068192      -0.97427217       0.00031891
O        8.25060506       4.56718227       8.84747776       0.54734954       0.50357023       2.90410655
O        5.52883288       5.66246445       2.23821017       0.53189300      -2.93226556      -2.63065635
O        1.60179527       5.86324019       8.90522009       1.50974704       1.05715414       0.93678073
O        6.38050956       1.26937574      10.27558444      -2.88665432      -1.23778504       3.49822889
O        2.02366716       7.10264775       4.14497372       0.71857675       1.27104069      -2.70817737
O       11.05914116       0.26452105       7.36696053      -0.72213076      -2.32435365       1.96970371
O        5.57110572       0.17256374       4.19004262      -0.70970807       0.60510121      -6.16643062
O        3.14641336       0.15590555       7.81010185       1.55719465      -0.11966787       1.32284849
O        6.02628501      10.30893716       8.92938399      -1.29993630      -0.17569203      -1.66504540
O        3.19884235      10.12979084      10.14653468       0.79548620      -0.27343125       1.98429515
O       10.47384480       6.98510268       2.50288672      -0.73686895       1.30917778       0.61431041
O        8.43070206       8.45674244       3.80799416      -2.82094848      -0.46100631      -2.54996645
O       10.77749941       4.39027176       2.45319937       0.74350297       1.90391871      -1.00612464
O        5.27679510       4.76811296       7.66550763      -1.04903285       0.26474538      -0.56159166
O        1.85477896       0.07612261       5.23659112       1.26411493       0.30401020      -0.49337228
O        0.75942669      10.56030983       0.60753125       2.78428057      -2.51770238       1.06637112
O        8.98891527       8.02667130       7.28990546      -0.21247309       2.98910708       1.10981087
O       10.14892054       1.92982993       8.86957636      -1.57352399      -1.09802346       4.09239488
O        4.08122196       2.08606714       4.03861168       0.12821663       1.31491552      -4.25407113
O        6.04444748      10.25111053       5.87946753       1.19331756      -5.79512077       1.91072155
O        7.47796735       0.88751234       5.33443168       4.56503829      -3.08392361       0.51376996
O        8.39497069       5.13833137       2.75341068      -3.30072703       1.96509787      -2.32594875
O       10.88732572       4.91623056       5.32996951       2.50718052       3.60337063      -3.38243464
O        5.61939477       6.92687297       4.02808099       1.55687136       2.10710610       1.32756250
O        2.89584897       3.70830967       9.79617583       1.24825348       0.01153124       1.35884511
O        7.03931141       8.04600405       9.57842556       0.74235141       0.24310442       0.44472410
O        3.48301692       1.52674497       0.92473187       0.94141357      -0.24355424      -1.84508915
O        2.72709061       2.62940345       7.04612091      -0.31005152       4.35545430      -2.07539286
O        6.57287334       8.10658597       1.02816944       1.51788314      -1.27573572       2.35036716
O        9.75435151      10.61094831       2.24005622      -0.45622190      -2.42698892       2.26148248
O        7.23786856       6.40729814       7.25464372      -1.42043992       0.70372218      -0.03370998
O        2.48717976       4.97774795       1.71719850       0.22945984      -1.19481208      -0.27739078
O        0.22232896       3.32300764       6.89072030       0.30939977      -0.68524192       0.64909305
O        7.10162765       0.06804743       2.12712250      -1.66613112      -2.28364226      -3.11918417
O       10.31403878       9.62506027       4.92552889      -0.76139458      -0.28964621       1.07463876
O       11.01926430       2.11595424       4.15234447      -0.84100811      -1.76637601       0.62420001
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.78784456 stress="0.05271546856539926 -0.018837214117461178 0.008365449767521661 -0.018837214117461178 0.04559073135365527 0.0038998172479137454 0.008365449767521661 0.0038998172479137454 0.04048348228150603" free_energy=-2684.78784456 pbc="T T T" config_type=melt 
Hf      10.68782611       8.89915634       3.86755121      -0.56985737       1.40688489       1.21150994
Hf       7.66736789       0.09563285       3.06711581      -1.14046540      -4.63209975       1.13781601
Hf       8.08293356       2.38413862       0.69953098       0.05003177       2.39018760      -1.95131555
Hf       7.54233278      10.00127045      10.60960932       1.09193717      -1.47287624       1.44353613
Hf       4.37034433       1.51698013       0.76721320      -1.21475783       0.80180476      -6.02764503
Hf       7.43970483       4.67404880       7.86628559      -0.15391777       0.70676323       0.40290175
Hf       1.79944205      10.06957879       1.21154678      -0.23697753      -5.18273619      -1.99468037
Hf       5.12878080       8.95230953       8.80973330      -2.87378169      -3.20415544      -0.97325528
Hf       6.37650002       4.85836317       2.30423627       0.36266546       1.88259405      -0.86423090
Hf      10.38791081       3.49272123       9.33790491       2.30124818      -1.68814961      -1.67803838
Hf       5.19616011       8.91602913       1.60233986       1.87832286      -2.52335335      -0.80203041
Hf       0.28668940       1.08339383       4.92179658       0.26713961       2.91860779       1.92766713
Hf       0.47310239       5.45866506       4.51147327       3.00083000      -0.16416057       0.00027728
Hf       9.83580400       7.51834560       6.74395558       1.96274329       1.29398041       1.04581354
Hf       1.18133702       2.64268023       0.75438549      -0.12838380       1.46288869      -2.00382897
Hf      11.07765296       5.76471286       1.47546226      -1.22608867      -0.97113068      -1.94308638
Hf       9.27822024       3.12880426       5.33431661      -0.46006719       1.12160446       2.18260889
Hf       8.34826590       6.55711362      10.55017690       1.23003130       1.18301506      -1.65566473
Hf       3.50829101      11.07814902       3.70953060      -1.19599573      -1.21706448      10.50011658
Hf       4.53352499       5.12065807       5.46445734      -1.32044862       1.76803216       1.18058005
Hf       3.38560545       3.49591894       3.25235387      -0.31553666      -0.57242727       2.65158317
Hf       3.29237413       6.03693977       1.18728469       2.95819083      -2.76602844       3.82290363
Hf       2.63652029       3.19761009       7.13431081      -2.18683420       1.25918741       0.10417150
Hf      10.43283776      10.55890675       9.95153267       2.67008518       0.85979186      -5.99209776
Hf       2.67785255       7.76316236       6.92157152      -2.32007560      -5.65522224      -2.58677556
Hf       0.20254026       7.31293897       9.78194393      -2.06621713       1.22488324       4.55609099
Hf       6.36843550       1.89826384       5.52016901      -2.42479869       0.14688345       0.71783595
Hf       8.30021877      10.59278895       6.53228516       4.29184334      -1.02876816       6.94113439
Hf       4.29885761       5.37344039       9.04956862       0.38458103      -1.43759818      -4.29934190
Hf       6.52614711       7.77384267       5.66300738       0.07814697      -0.37517027       1.27343921
Hf       5.37534908       1.29381600       8.72357616      -2.78771751       0.06835267       0.65397896
Hf       2.01773515      10.96211689       7.16683014       1.82850884       2.80736827       2.40029319
O        7.40378686       8.93230590       7.27830834      -1.05520722      -2.06368511      -1.32984033
O        0.39377108      10.37973966       2.46001709       1.44762249      -1.33788633       1.48454325
O        9.27981693       3.06869262       7.59621706       1.46826516       3.73312448       2.82119428
O        3.31435443       6.97548024       5.01552429       0.89531220      -0.29482324       3.57611912
O        1.26135354       7.69255135       8.48910516       4.98852882      -0.29127623      -6.43447126
O        3.31824979       5.35065113      10.57518729      -0.21953673       0.16684184      -2.40949140
O        3.88704368       0.52183118       9.97270102       0.32280033      -0.71748284       1.45358760
O        8.63959785       1.16035049       1.93143950       3.46675361       1.12311400      -2.96563144
O        4.71971106       3.15451520       4.86907080      -0.42610332       0.95253193      -4.21492970
O       10.43859761       5.01848719       3.04051828      -1.20896872      -1.14898481       1.46619227
O        2.49444644       7.54176009       0.82306182      -3.83834390       4.16127233      -0.16261341
O        2.14962130       0.77067504       0.89509558      -0.30509103       1.95694073       0.33105668
O        9.51114176       9.85409498       0.24875111      -2.80593210       0.81189237      -0.14754725
O        2.52300698       1.79370864       3.60661696      -1.87834289      -1.78718285      -1.05219088
O        8.55985168      10.69501193       8.63510225       2.38144913      -0.54957917       4.81256690
O        2.18849938       3.91496877       5.22068945       0.55646802       0.95237911      -1.28943830
O        6.24302784       2.85875884       2.46619213      -1.00907277       1.99577311      -2.67115382
O        9.73388814       7.94436176       8.84292085       0.79762803       2.06974740      -0.03587816
O       10.41774982       3.67725707       1.01066541       1.26881032      -2.22620454      -1.76683560
O        2.62201970       5.50408162       7.16052947       3.44125354      -1.41324941       1.56465918
O        0.78458882       1.90466947       6.59604591       2.52883668      -1.83543312      -1.05504211
O        5.53365027       2.08981811      10.48361008       4.26399135       1.32783182       0.56519233
O        8.05182765       5.14426739       0.65950361      -2.38736235      -3.12258948       2.75306550
O        9.82953376       7.29028655       0.41216014       1.41261817      -1.44089464       0.87934187
O        8.72126072       2.12666399       9.93171031       0.25079579       1.01675589       3.63406424
O        3.33824965       9.53477174       6.99060662       1.20675924       0.42151708       2.82375996
O        4.87056508       8.59488550      10.68272738      -1.80248163       2.14474098       0.54825507
O        7.27571610       3.76815629       6.31738671       1.41239223      -2.87704323      -5.94113966
O        8.72647430       6.05900982       8.56535139      -1.27947525      -3.07655548      -0.24985371
O        3.40164485       5.39382234       3.30222716       2.55023919      -0.41304015      -0.10829105
O        0.17164061       5.39222976      10.31672933      -1.12195128      -1.57232428       0.33458805
O        6.65323697      11.05613950       1.17827793       0.13343593      -0.05196587      -3.44594852
O        3.52136075       9.17038803       2.62143579      -1.39748642       2.11002608      -0.57885617
O        0.57864948      10.27159878       8.07618549      -1.16522816       1.04180197       1.08543994
O        8.27081729       2.38860379       3.86318812      -2.44937603      -0.46857144       2.52168332
O        6.79226940       1.01970105       7.32459984      -0.69251485       0.62462079      -0.92401978
O        5.38974804       9.18934790       5.62489559       0.32509571      -1.40161345      -0.43150831
O        6.07872533      10.35190076       9.41400275       2.02763131       5.32738498      -0.21991280
O        0.73868087       7.84494918       5.84198542      -1.04066995      -1.73774675      -1.16144942
O       10.95759407       7.22265888       2.97108365       1.46151488       1.24589400       0.54758009
O       10.91055994       2.91757902       4.22839588       0.93993069      -2.12713949       0.98494033
O        6.10683291       4.24543262       9.12397280      -0.87037528       1.95720819       1.98764071
O        2.04414919      10.88592875       5.25311403      -3.22531373       0.20473532      -2.11564293
O        0.96258985       9.20878228      10.37057306      -1.15380719       3.00491155       3.79164343
O        8.54190103       7.20236856       5.41365736      -0.77169256       1.02588073      -0.47652559
O        0.39088460       1.84674010      10.13094868      -0.92372307      -0.04897461       2.32769381
O        4.41648598       0.39825758       2.31402644       4.61504406       1.10314731      -5.24018879
O        4.88576465       0.59267756       5.07307479      -0.56093251       0.62457277      -2.11002298
O        7.37930695      11.08046569       5.11825421      -3.31190204       2.72204521      -6.01386330
O        5.30620391       6.65444812       1.32974963      -0.55030475      -1.39394962       1.76358122
O       10.27768318       5.36240775       5.75375031      -0.99315317      -0.39262934       1.77617790
O        6.01588749       5.52304716       4.01342357       0.86325646       0.32046506       0.24633324
O        5.04909471       3.56516874       7.00098503      -3.93491914       0.64282796       2.16588353
O        4.14729016       7.21222437       8.53033868       0.05253423       1.08967908      -0.41765158
O        3.45858300       3.35702091       0.48276682      -1.33209952      -3.88033840       3.75534199
O        3.61389052       1.40287058       7.63411792      -1.28687750       0.12770369      -0.39956998
O        6.89838507       9.15496620       2.55024064      -2.24181763      -0.03388460       0.37311266
O        9.12786905       9.93568454       3.43714129       0.83304058       0.10970439       0.31619757
O        5.81642709       6.11351257       6.82251760       0.98004147       0.68385131      -0.71018348
O        1.79358379       4.62649940       1.93687768      -2.70139669      -0.44053611      -1.90002011
O        1.42136849       3.58378272       8.71487252      -0.54524397      -0.49912544      -1.36558960
O        6.94740698       7.81484560      10.72593401       2.16224303       3.28775470      -0.91862062
O       10.10380099       9.51215309       6.01239966      -1.90189832      -0.23631319      -1.27966063
O        9.44281621       1.30657062       6.05878568       1.59992455      -1.61954408      -2.53012047
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.26979493 stress="0.02799265234416283 -0.004943714236726928 -0.01189990214716782 -0.004943714236726928 0.0278672535601638 -0.006930918162103293 -0.01189990214716782 -0.006930918162103293 0.017710810444750688" free_energy=-2694.26979493 pbc="T T T" config_type=melt 
Hf       1.72702276       8.40686649       4.24930199      -5.70844371       0.09732392      -0.80762427
Hf       8.23567906       0.39771209       3.41364317       1.48204158       1.36153354      -0.42370674
Hf       9.74294233       3.08047089       1.78671865      -0.46128972       1.36982567       1.72917262
Hf       6.60462326       0.19603377       0.60630210      -0.66806857      -0.62882021      -0.09768876
Hf       3.71789579       8.93254860       1.61242493       2.56840234       2.96344109      -0.93820450
Hf       6.73601780       4.98630830       6.29846338      -1.89478452      -1.85987576       2.88817048
Hf      10.35819066       8.58061783       2.04201579       1.10939637      -0.06798873       2.33236044
Hf       6.80183708       5.11063865       1.03971957       5.66433896      -0.72126967      -4.15828864
Hf       6.95971108       8.28547338       1.91007688       1.05830007      -1.71195610      -7.76782805
Hf       5.92363495       2.41349534       8.96895296      -1.83426409       2.98845806      -1.39709425
Hf       7.20043243       8.23811524       5.33439847       6.11249542       4.43952024       0.88259724
Hf      10.58402345       0.96436470      10.00571008      -2.39000916       1.40568063      -4.08691697
Hf       1.21018757       4.27566271       4.03110953       2.82262054      -0.61576178       5.58667703
Hf       8.89523899      10.65810696       7.07216963       1.21450517      -2.51785214       2.93877525
Hf       1.07857067      10.94906060       1.55387632       1.12269723      -1.05758851       0.11474144
Hf       1.69886142       4.82272044       1.05401523      -4.51753450       2.93016359       1.16202971
Hf       9.36936304       2.57316274       5.75493836       2.32340945       2.43659299       0.20696872
Hf       9.17340058       6.67599435       7.32249743      -4.17207767       2.29357365       0.29200739
Hf       3.12890000       0.80491368       4.56584516      -2.95669413       2.00629538       1.44913902
Hf       4.98674282       6.81859036       3.79147348      -1.53056231      -4.64657199      -8.53726923
Hf       3.81738413       2.74029352       1.76024174       1.33314120      -1.74747223      -2.24862867
Hf       1.83566914       7.79154196       9.98691848       3.49247191       3.12663973       1.83276949
Hf       1.62332150       6.40624105       7.18199361      -1.96624988      -1.21227531      -1.95189231
Hf       0.89950421      10.42106326       7.07976153       2.55014258       0.14857361      -0.39237385
Hf       5.86924995       7.55168321       8.73989892       2.67861265       2.37999453       3.00784494
Hf       4.66348390       5.27346744       9.95107083      -1.52403299      -3.04595409      -5.15730961
Hf       6.21192471       3.15563027       3.47949699       1.50523840       0.08039802       1.08624494
Hf       6.00448043      10.67114737       6.61288094      -2.15537328       3.15730747       1.61869236
Hf       2.19355491       2.81237549       7.87191670      -1.96999107      -4.59484813       0.02101099
Hf       8.82599352       8.90006270      10.57559538       0.72049096       0.10797276      -7.73336597
Hf       3.39199453      10.49714433       9.47493367      -2.86547136       1.71898051       1.95524578
Hf       9.91788739       4.12902850       9.37695016      -2.11194231      -1.00552132      -1.13673340
O        1.51575987       5.94101358       5.32700583       1.13721978       0.57913966       2.09751865
O       11.00500308       9.54464798       0.18185896       1.24395244      -1.13652190       1.31885791
O        7.44248734       3.24531411       5.65567339       0.62038422       0.54903077      -2.35127360
O        1.45396324       9.21308273       8.56755443       1.61770058      -2.49232279       2.76064416
O        3.77573164       6.96003430       8.91617453      -3.46002689       0.00370338      -0.39964025
O        5.99765249       3.84086593      10.31905655      -0.26816226      -2.71837745      -0.64684908
O        1.85156093       8.88944582       1.84782962      -3.17710841       0.78282431       0.56632515
O        9.53105631       2.01646290       3.64628090      -0.96247724      -2.08635937      -0.49590326
O        5.14897681       4.79743391       4.24543939       1.53655223       0.24509177       1.53422330
O        2.62133549       0.55466562       2.60794142      -0.62606102       0.82103873       0.40180501
O        1.11260948       6.23992555      10.71972987       0.66733938       0.06007304      -0.45583098
O        8.74743017      10.35137450       0.55715457      -1.86262802       4.45300743       2.54684395
O        2.79248293      10.71489016       0.30919686      -1.55576041       1.46615414      -0.55360879
O        5.93514854       0.61358366       9.80154125      -0.08098997      -0.40783857       1.68590232
O        9.92705254       0.66552238       5.95792513      -0.83608780       0.65749248      -2.53180190
O        6.49271042       8.60338576       3.53059099      -3.71142636      -0.20362615       6.87136968
O       10.59075086       3.92431142       4.15941732      -4.04817085       0.25270508       1.20527804
O       10.43218209       3.30844519       7.38671247      -2.67693255      -0.53223151      -3.12104873
O       10.83743411       1.43872556       0.74070552       1.02196976      -0.06220710       2.59052557
O        1.28172294       8.47238476       6.20655306       0.09430889      -2.77861105       0.97562659
O        1.34070107       3.33731196       2.38886637       1.97696895      -4.05383637      -4.02068455
O        6.89235609       9.03298995      10.80729931      -2.75251592       0.65401929       0.79176130
O        6.75199789       8.76095186       7.38780411      -2.24663139       2.66556700      -2.94962032
O        8.76684778       7.62665820       0.81387967       0.87141419      -1.73071412       5.19788781
O        8.31199827       4.86911668      10.63318175       2.47302160      -1.26327057      -0.07966957
O        4.32493465      10.27405073       7.97776335       4.98646992      -2.31494940      -2.85158934
O        4.68578843       7.28258736       1.61906604       2.24392563       0.09883163       1.21117214
O        3.65466087       2.51641064       9.01490323       3.07202926      -0.11113193       0.85660181
O        8.10437827       4.87973345       7.68596633       2.06272080       0.98113961      -0.83719406
O        6.76281626       6.20144911       2.61608780       0.95284872       3.92144003       0.94575399
O        1.73901297       4.58090045       7.89632164       1.69607310       4.14985899      -0.44345602
O        5.18768484       4.58038240       1.70572956      -2.80875883      -5.94858345       2.90601434
O        5.69299244       7.17005183       5.35470067      -1.90259376      -0.55910516       6.73383084
O        2.15096040       0.45415607       8.20900966      -0.62519327       0.01190696       0.20216057
O        1.71660969      10.42855197       5.07314754       1.61106299       1.61007897      -0.54362698
O        2.33433042       2.24085651       5.92004105      -0.30368935      -0.05989252      -1.76494765
O        9.12995380       2.36175489       9.74969962       0.29215977      -1.63377983       0.78165763
O       10.68804071       0.34767053       8.01906518       0.82385547       2.37207569      -0.71031121
O        0.31218775       7.22415682       3.13989687      -1.79469711       4.56038316       0.51753025
O        7.57870826      10.37503046       5.22223804      -1.82904114      -0.01022150       3.41311095
O        5.13171759       1.44906777       1.20502019      -1.27957387       2.90095910       0.18575851
O        5.80938978       5.83879871       8.18730804       0.61054026       1.61699745      -2.24154578
O       11.07445792      10.18545342       3.05457357       0.85888066      -0.17560583      -1.78743865
O        9.79672775       9.85567445       8.97370503      -3.29527386      -1.05900968       0.52658633
O        9.18385474       8.51038625       6.41119406       0.11206667       2.23896722       0.23518730
O        7.79449875       1.52230479       1.67309627       0.06459727      -3.28224467      -0.90162428
O        4.34239402       0.40841229       5.91543681       3.38949195      -1.43110353      -0.33323260
O        7.99423694       6.58008837       5.55897556       1.40735684      -4.10715374       0.71387693
O        6.61669333       1.26575984       3.94735559      -1.09201643       1.42296735       0.57746934
O        8.64031894       9.59885460       3.24529956       0.62115731      -3.11345749      -3.11639454
O        1.76451409       5.56048439       2.87543092       3.27667576       2.56986475      -4.47027111
O        5.97672561       6.25333850      10.61044526       2.24644121       4.45130661       2.07549431
O        4.16182674       2.44497368       3.57111497       0.50837117       0.63578997       0.41421476
O        3.42373412       8.06939999       3.50889881       1.51409927      -0.27492245       2.93188591
O        5.52827985       3.82698147       7.50897984       0.32913402      -3.43133232      -0.40174275
O        0.44090940       2.80353034       9.35850257       1.35243225      -1.34396451       2.16481887
O       10.61480291       4.96077552       1.15908314       0.85181641      -4.33599592      -0.06785658
O        7.32137181       0.99787514       7.42741173      -0.74311567      -2.54843362      -0.48515613
O        8.11517321       7.43791354       8.81653424       0.27722830      -0.48160310       0.50167597
O        7.91492018       3.70346507       2.32205619      -1.42616366       2.00091714       0.29425452
O        3.52696531       4.64448504       0.16586821      -5.05218775      -2.25063416       2.71002768
O        5.30876361      10.20911582       2.08059242       2.14991970      -1.09550359      -2.60706444
O       10.79906563       5.91759931       7.81821847       3.35292014       1.10831021       1.05202646
O        3.77926468       8.60650449      10.78312163      -2.53933865      -0.38561603      -3.59581832
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.57981869 stress="0.038450715895005025 0.0006713337443801503 0.008355310442188173 0.0006713337443801503 0.04824337675792904 -0.0027403322661191587 0.008355310442188173 -0.0027403322661191587 0.04247012925205706" free_energy=-2691.57981869 pbc="T T T" config_type=melt 
Hf       0.52115430       7.51800438       3.64185171      -2.40964895       5.98959450      -1.38837466
Hf       9.19009221       0.45729336       3.82564036      -3.02421651       3.58594603       0.54942700
Hf       9.15195210       2.38046940       0.57969713      -6.06307935       2.79291662       0.34895388
Hf       7.79793960       9.83158097       1.02452211      -1.27357479      -1.69248468       3.80396970
Hf       3.62840577       9.90692228       2.96433002       4.35798035       3.01812983      -2.13053633
Hf       6.34734190       5.43667698       5.98106905      -1.14998648       0.50690039       3.27920905
Hf       0.97606345       8.81850691       0.50338780       1.79048956      -0.78637780      -3.81906412
Hf       6.19987641       4.76869776       9.58649774       1.61690753       3.37636271       2.69083544
Hf       6.74427481       6.54671199       1.35282145       2.46927281       1.04221634      -1.37447404
Hf       6.55514506       2.33575949       8.56665518       3.14870427      -1.61245014      -3.68708477
Hf       6.64769894       8.65711032       3.93715401       2.36793707       2.12016875      -4.85470975
Hf      10.37936412      10.90958116       9.88433307       0.84074463      -1.57223421       0.06982841
Hf       1.42039337       4.11106019       4.66199029      -0.26810384       0.49815812       3.20805968
Hf       7.91341280      11.02149966       6.73479176      -2.38116965       5.75657316      -0.55614683
Hf       0.58549219       1.45417839       1.66904529       0.15173765      -0.24383363       1.89293436
Hf      10.54030431       5.03058625       2.14542903      -3.53720809      -2.77951065      -3.41125223
Hf       9.18245776       3.31471386       5.62574209      -2.92962433      -2.54469228      -2.14908069
Hf       9.29159620       8.26138123       6.50431986       2.86314348      -5.86203478      -0.65510238
Hf       1.47648480       0.40477284       5.04436485       0.87659803      -1.05027639       1.28555859
Hf       3.77157026       6.37083069       3.65787779      -0.05289669       0.36820176      -0.87288291
Hf       3.64306797       2.03904490       3.64775851       1.54394148      -0.61947355      -1.34901955
Hf       3.90681495       7.49200142       0.10131972       2.54318861      -0.03071207      -0.33076417
Hf       3.05893922       6.30492255       7.34261347      -1.74360427      -4.47205834       2.71393322
Hf       2.66553723       9.08665608       8.19642454       1.55981565       1.48078991       0.80656594
Hf       6.01379664      10.19690014       9.65046320      -2.44007760      -5.00792603      -4.79674396
Hf       2.64761613       4.49930657       0.05938810       0.75548448      -2.02781779      -0.79937451
Hf       6.52285632       3.73411758       3.09964880      -0.72870527      -4.89636839      -2.05239475
Hf       4.29644075       0.46963256       6.64822821       0.10861636      -2.69596349      -1.99586923
Hf       2.77749895       3.01105526       7.79487196      -2.30742062       1.00589944       1.01668969
Hf       9.10061207       7.69151725       9.62755343      -6.38929965      -3.62078826       1.98246794
Hf       4.93351832       1.64863280       0.76054354       0.75644683       3.35071379       1.78669402
Hf      10.44853717       2.53921567       8.54392501      -0.48688764      -2.49273959       0.62946923
O        1.55164362       4.79025165       6.72180878       2.17888548      -2.27405168      -1.54916148
O        0.29619910      10.50868813       0.79606187      -0.39845726       3.66283122       0.36568603
O        7.46153696       4.57399199       4.88153674       2.43839968      -1.79327979      -0.69109114
O        3.93634428       7.21499478       9.00006154      -2.40059483       1.55098710      -0.76886498
O        4.60929716       4.95992337      10.49725540      -2.22120284       1.62771954       0.85495206
O        5.98148757       2.51794279      10.38106344      -0.80342008       1.29604208      -2.55392456
O        2.92636008       8.96733528       1.10428205       0.11797726       0.70542021       0.82890935
O       10.14856055       3.01357853       2.14891398       3.12362181       2.20080505       1.15331135
O        5.34681486       5.52927340       4.07249589       4.19953712      -1.54791490       1.63072987
O        1.30967358       2.13824655       3.79416191       0.38569940       2.85977010       1.31108095
O        2.22995983       6.56689845       0.50342401       0.17520031      -1.19866743      -1.45308909
O        9.58976131       1.05877341       2.03983974       0.66738580      -2.78268779      -1.21258194
O        6.40273078      10.90087063       0.12608509      -0.88531062       3.76193032       2.65957237
O        7.00634201       2.40778059       1.35142059       2.14791485      -1.59766839       1.49963192
O        9.92988026       1.35155299       5.55085506      -0.22755740       2.62804526       1.53650387
O        8.06310498       7.26344277       2.89046366      -4.02123875       0.07929763       2.73930098
O       10.49805513       4.96408153       4.52463741       1.11769971      -2.10253543      -2.04188811
O        9.48243205       0.40854724       7.82991533       2.82056824      -0.24747568       4.49912263
O       10.98860091       2.16516442      10.55678824      -0.86896694      -2.62750329       0.87466498
O        1.91792669       7.75988768       7.02729599      -0.54327314      -0.29068816       0.97842811
O        3.25646915       3.95913486       4.17145940      -1.43289819       2.11688950      -0.70779567
O        9.03217356       0.06236955       0.04615765      -0.17227910       0.38823212      -2.52355984
O        7.71497883       9.10115567       9.14344206       1.94936916      -0.47407010      -1.25769235
O        8.41921191       8.02433020       0.76886920      -0.10969879       1.82116559      -2.45255943
O        7.17474582       4.17849038       7.80292504      -0.18936097       0.71725345       0.11927170
O        4.29969511      10.41173750       8.22994020       1.43509265      -0.94937848       2.05811150
O        4.56227947       6.56834963       1.87855677       0.87438351       0.40295224      -3.46336073
O        4.42354239       2.00805006       7.99360060       1.79933518      -0.61165367      -0.79240672
O        9.81940149       3.84032800       7.49731386       0.29487723       1.38326741      -2.73031613
O        7.34298634       6.37107039      10.49803647      -1.14467627      -1.66544848      -2.58212923
O        2.37600590       4.43596556       9.31081076      -0.82669671      -0.14079323      -1.61626845
O        4.63892624       3.41864116       1.87457899      -2.07522218      -3.50460645       0.54293013
O        3.40078747       6.30207184       5.54070102       2.43189952       1.18443371      -0.45262581
O        2.55538914      10.17113388       6.62868420      -1.19001327       3.21811285      -1.59989549
O        2.02687608       9.56594307       3.87173403      -4.03169188      -2.41377698       0.31749907
O        2.72026357       1.88252178       5.95399145       0.95101145       0.97264723      -0.56281357
O        7.51856997       1.97308555       6.48983049       0.60784467      -1.59937626       1.38768051
O        1.56091896       9.71470479       9.60185015      -1.02810854      -0.18627479       1.35942399
O       10.87958998       7.55722002       1.17122918       0.55357788      -1.65190178       4.30621494
O        6.05903026      10.58986504       5.75277730       0.56108541      -0.62556033       1.09490056
O        3.22057196       2.19428633      10.70010211       1.24692295       0.97417957       1.86021061
O        4.99816600       4.71343683       7.55415182      -2.04801938       2.11561749      -0.43945778
O       11.04454605       0.34143084       3.87454209       3.24344039      -3.38939839      -2.10279364
O       10.38333490       8.87773574       9.95711547       3.29977845       4.78511037       1.85250575
O        8.94236120       9.80924134       5.39806136      -0.90151036       0.64653982       0.41163750
O        8.51980221       2.86395987       9.50896527       0.89860144      -2.11990131       1.00964934
O        3.52446671       0.12730080       4.63746617      -0.86119818       0.75490879      -0.86514425
O        7.83851045       7.04436805       6.15802599      -1.85487480       0.50502098      -0.38804861
O        8.22369774       2.41326097       4.02388140       0.59603327       0.10507914      -0.65456819
O        7.83636439      10.28886999       3.05356935      -0.48918935      -2.39875178      -0.20030073
O        1.69897693       6.20804134       3.71723357       1.70601803      -4.12233161      -0.58760095
O        5.57984157       8.50925008      10.47088379      -1.79263280      -0.72272075       0.24905121
O        5.24924699       0.41344749       2.91427846      -4.12405032      -1.08670127      -3.64486766
O        4.72580435       8.35856134       3.63410286      -1.17373936      -0.82500192       2.90140158
O        5.37953435       2.34370472       4.21176112       2.16761621       3.10943209       1.11597504
O        1.26004998       1.77606044       7.80832845      -1.96012619       1.44497149       2.00137335
O        9.08051214       4.75714341       0.93034555       1.24993233       0.40840353       0.92428644
O        6.80142111       0.35546136       8.37249300       0.30397007       1.14631592      -0.67761057
O       10.12789748       7.15015894       8.05119975      -2.26065114       1.81575567      -0.79815144
O        6.45823319       4.61102736       1.14581558       1.25226867       3.99188786       2.50074932
O        0.69598872       4.23283017       0.93447361       3.55562884       0.51936252       0.33531484
O        5.94420928       8.93696301       1.72163168       2.50937151      -0.97515053       2.37645448
O       10.85940808       7.62609872       5.25066463      -2.40604876       1.17666232       1.98595318
O        2.45151349       0.99406420       2.06518747       1.01625484      -1.03660882      -0.11364221
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.17991821 stress="-0.0033637248603147264 0.012321555978106058 -0.005376924908377743 0.012321555978106058 0.02185363495849608 -0.006734995879924901 -0.005376924908377743 -0.006734995879924901 0.025993144456948506" free_energy=-2689.17991821 pbc="T T T" config_type=melt 
Hf       0.23576257       8.15821234       4.03236433      -1.56098542      -1.88598230      -2.70660029
Hf       9.24908567       0.15002518       2.84127925       6.06285660       1.63719574      -0.76035707
Hf       9.74275995       3.00416846       0.35723521      -2.05945226      -2.86306201       2.05614232
Hf       6.83755745      10.20458856       0.97307467      -0.52637566       1.05907521      -2.26436350
Hf       2.73691355       9.70083521       3.13908415       5.73854492      -1.39010995       4.29624363
Hf       6.95107142       4.44469431       6.34064492      -0.20697871      -0.38911230       0.39629156
Hf       0.03051078       8.12896692       0.50191963       0.92820042       6.52062606      -2.08082432
Hf       5.57937184       5.25666617       9.86104021      -2.11819761      -1.39235806      -1.33070466
Hf       7.11938381       6.73681731       1.47780114       0.45982820      -0.63860546       2.03211000
Hf       7.54860257       2.53814769       8.74236987      -4.23181541      -1.98585802       0.93906815
Hf       6.98460018       8.97809478       4.34874490      -3.69517133      -1.25467521      -1.73026517
Hf       9.96181867      10.54642138      10.50231437      -0.03554840      -1.17692677      -2.60517658
Hf       1.44258638       4.72645802       5.14877721      -1.45482642       0.21468822      -2.16941678
Hf       7.92217198       0.25808909       6.51883900       4.58127905       1.41801264      -0.58986401
Hf       1.69348922       2.14403383       1.19208419      -4.62148544      -3.11876036      -2.20433007
Hf      10.26879283       5.50079217       2.46975205       1.19533040       0.74810853       0.52051348
Hf       9.36506281       2.94634694       5.23410307       4.23156216      -8.39312983      -0.95614932
Hf      10.21295198       6.08034090       6.37253968      -2.36456264       1.99054496      -0.05212880
Hf       0.90323829       0.36129996       4.88085163       0.04714559       1.78791021       0.20556646
Hf       4.83428890       5.76349882       4.31610894       1.34984002       5.11972397       0.45609846
Hf       4.15551685       2.44755926       3.34455875      -0.79652532      -3.78133914       4.52568664
Hf       3.49787128       8.11486709       0.82342348       0.30798496      -2.51715297      -3.14193440
Hf       2.89844843       6.49694011       7.30023311      -0.09072410       0.66019124       1.49884334
Hf       1.86471685      10.35581545       8.56046825       0.23523440       1.17576235       1.56463883
Hf       4.98198153       8.96123776       9.01091079      -0.03596882      -3.06539172       5.04187721
Hf       1.58258093       4.85012637      10.58173077       1.05203528       1.63556070       0.75546502
Hf       7.26662070       3.49073589       2.51905875      -0.66989583       1.00816747      -2.34091173
Hf       4.45571373       0.21872639       6.29797866       0.27826788       1.90712885      -0.81069482
Hf       3.00600062       2.57734900       8.45839345       1.12424346       2.85043281       3.08480312
Hf       8.08115249       7.89322734       9.07927144       1.45676359      -1.95113305       0.48437859
Hf       5.52342081       2.32849315       0.39215274      -0.24839472      -5.27666357       0.91920019
Hf      11.10040256       2.22789718       8.95189834       0.40266400      -0.53962887      -6.27420853
O        1.58963734       4.94534914       7.21257959       0.23566480       1.29124112      -2.80352459
O       10.97318396       9.99811040       0.78502134       0.88674471       3.36728521       1.71416104
O        8.81881192       4.58452579       5.59008303      -2.07779470       7.28989713       3.40526677
O        4.34130983       7.06602424       9.37965081       1.62062977      -0.41674532      -1.39027019
O        3.02403947       5.98450390       0.13898188       0.53444835       0.65086207       0.89829795
O        5.68325193       2.98257891       9.78348330       0.23816823       1.98609335      -4.51771114
O        1.80981647       8.40457625       2.24672899      -1.95939418      -2.63788396      -2.97678616
O        0.42530952       3.76014786       0.85495091       1.69927490       0.18676510       0.77341692
O        5.19890575       3.94223330       3.85108162       3.23589913       0.22842235       0.48094316
O        1.21103018       2.24701078       5.02169400      -1.59981300      -2.07813844       0.59956369
O        0.36511624       6.48114363       0.64122374       3.09557250     -13.71384846      -2.77815255
O       10.83299870       1.41065597       1.96609389      -0.55377145       1.64623430       0.43727866
O        6.28321027       0.48218768      10.58986604      -0.87336635       0.30049758       1.32257445
O        7.48576840       2.51727635       0.67482948       4.08278752      -0.35127713       1.36927992
O        9.91897980       0.58509199       5.31051136      -1.23526164       0.25018552      -0.89156187
O        9.69730628       7.01021894       4.82114541      -0.14161116       0.41711287      -0.63652985
O       10.22092398       3.82145843       3.85170219       3.60282083       3.04212422      -1.57908720
O       11.04093793      10.85471554       8.83180424       1.11551324       0.52145929      -0.99936041
O       10.89855563       1.49667493      10.69050899       0.21067649      -0.50680503       0.71187422
O        2.21670282       8.33916728       7.90040904       0.53923096      -2.64917765      -0.67155049
O        2.54445869       3.81212678       4.10126547       5.87413547      -1.47368316      -3.41370647
O        8.63009281      11.02142369       0.77010634      -0.17501628       1.47801057       2.13601615
O        6.43689312       8.18302870       8.03423765       1.81109367       0.99551087       1.11866460
O        8.17574136       8.75566264      10.83510044      -1.47235403       1.28523496      -0.16559113
O        6.92132194       4.42859203       8.22670029       2.15522944      -0.10907175       2.26437921
O        4.34464760       9.87511971       7.60483184      -1.00413791       1.29271636      -0.61697938
O        5.48366102       6.28903798       2.24858703      -0.74043879       0.34375078       0.75434279
O        4.33074170       2.15772669       7.30686467       2.87642717      -2.57634534      -3.06768252
O        9.99302188       2.54993263       7.02325901       1.05770936       0.60370898       2.34550083
O        7.32378989       6.19356719       9.97106813      -1.19085610       0.93992967       1.69494283
O        3.43605877       4.67099883       8.77139003       0.39848097       0.61041611       0.47564251
O        5.93136692       4.13298906       0.79239143      -1.10214355       4.90402162       0.08161563
O        3.12287680       6.48509142       5.06199250       1.90372163      -1.91397623       1.98103813
O        2.67586466       0.06635699       6.54005011      -5.50641657      -1.64619931      -1.27505113
O        1.69565105       9.16305538       4.77300032       1.12701884       1.52339434       0.77987466
O        2.50617085       0.38418529      10.02241370       1.11390068       0.51800941      -1.22824923
O        7.24294930       2.39692356       6.78272470       0.41981762      -1.46701704      -3.16083281
O        2.52167465       9.22053345      10.66046139       0.00395109      -2.19253861       0.54074182
O       10.29112701       7.53951739       2.15130840      -3.10766282       0.81091893       3.75359579
O        6.29337053      10.50284275       6.21175043       2.16929360      -1.16606011      -1.04830681
O        2.30396214       2.85687280      10.41270395      -0.41838329       0.82334952       3.16582708
O        5.38167574       5.11819745       6.75950393      -5.93285290       2.56650718      -2.71801866
O       11.03115920      10.13304086       3.36806221      -2.33620911       0.11351717       1.67588776
O       10.41351346       8.54211007       9.82227653      -1.38923374       0.19321061      -0.00937839
O        8.56290488       9.42441404       4.91109495       2.03645887       1.12325556       1.89513154
O        9.13635688       2.85323247       9.55065475       2.43879348       1.46693225       1.91980633
O        4.43889658      10.93497498       4.34409523      -0.37827877       1.31367935       0.28292826
O        6.44646436       6.91145058       5.11541294      -1.63170260       0.72121016      -1.97947972
O        8.38706034       2.32046606       3.51976517      -0.80698129      -1.52128245       0.17638179
O        7.47502944      10.86809406       2.98700310      -3.80372144      -1.69082246       0.80073218
O        0.97846776       5.69466322       2.90574943      -0.12634161      -0.24174473       3.11457541
O        5.31843615       9.03644679       0.13202855      -0.13795256      -0.62619995      -2.16941269
O        3.60554210       2.16970768       1.64956426      -1.47094895       1.06150468      -3.82421708
O        4.49624504       8.71999292       2.39109440      -2.25707977       1.74835400       1.74480244
O        5.83683503       1.84062914       2.44136145       0.15040918       1.63804501       1.26407930
O        1.65067334       1.43367037       7.97944290      -3.76268778       1.55802228      -0.40655979
O        9.00107842       4.61124318       1.06826978      -0.44693265       1.17690252       0.63443991
O        8.43223343       0.57560605       8.33074199      -1.75018471      -0.57599423      -0.42317806
O        9.26963123       7.21916338       7.64830384       0.53823501      -1.16233887      -0.60869605
O        7.84698794       5.56608229       3.12800986      -0.26364730      -0.60859970      -2.77149397
O        0.43344757       4.15972067       9.12435445      -1.01737963      -0.81269863       0.70223622
O        7.20359860       8.64058841       2.07446914       0.48219203      -3.94765037       3.30685070
O        0.77859383       6.68501744       5.46292230       0.29127681      -0.12588569       1.62520697
O        2.19641984       0.28642838       2.95938835      -2.00989250       6.11045223      -0.57552619
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.82264247 stress="0.016695634047289677 0.006829436048402986 0.01035659900074857 0.006829436048402986 0.04197574069356936 0.0033584176426898964 0.01035659900074857 0.0033584176426898964 0.05710680566810079" free_energy=-2686.83789291 pbc="T T T" config_type=melt 
Hf       0.25489050       8.08641606       4.06831073      -0.14963690       0.09459593       0.26956317
Hf       9.31045944       0.13920314       2.83573566      -0.92951177       1.85932375      -1.14437825
Hf       9.69404793       3.11015273       0.35265574       2.96738583      -0.50590326       3.08084388
Hf       6.78464662      10.15593453       0.94346959      -0.63709574       0.26407201       1.07734432
Hf       2.77531557       9.68457644       3.18802542       1.04210542       4.04373816       0.21631651
Hf       7.07199091       4.34413877       6.38705515      -4.55978075       0.30039458      -0.54900745
Hf      11.03991038       8.15726499       0.54283159       0.59607637      -1.38371776       0.13058880
Hf       5.46068771       5.15674398       9.86865788      -4.25017525       2.38176062       0.98479760
Hf       7.22428222       6.77224077       1.41010815      -0.44027298      -0.42633079       2.10314608
Hf       7.59647131       2.45373108       8.73602832      -0.22097512      -3.85750255       1.77199197
Hf       6.94235967       8.87665655       4.40835859       2.24985564       9.00358011      -3.43037804
Hf       9.91976965      10.53785314      10.54754589       0.89997717       2.40429301      -2.97142689
Hf       1.42595107       4.78314781       5.11800585       2.89537658      -0.28955201      -6.17724440
Hf       7.99300847       0.18040945       6.46377989       0.59419776      -0.34074799       3.27560453
Hf       1.73163999       2.08209736       1.25442786      -5.08572594      -2.96155722      -1.96270048
Hf      10.16261929       5.53147689       2.50131681      -0.81636052       1.78711804      -3.85709899
Hf       9.42296997       2.89695304       5.17223635       2.65569953      -1.62379291      -0.02674682
Hf      10.21599007       6.05840525       6.44845558       3.10273725       3.63268091       0.63401032
Hf       0.96944045       0.45214741       4.90234010       0.34979473      -1.27288163       0.38922494
Hf       4.87323041       5.88388061       4.39623288       3.07935893      -0.67066707      -2.48065413
Hf       4.17979983       2.44583761       3.34481478       2.26963587      -3.72038062      -0.93441325
Hf       3.46000064       8.05415965       0.81651368      -1.12582673       0.24158725      -3.02782959
Hf       2.97371988       6.51388666       7.26813320      -1.02058113       0.74603016       1.21645257
Hf       1.85856380      10.29116889       8.49720189       3.43047967      -1.09162389       0.94206803
Hf       4.90747160       8.87637475       9.06997911      -1.17892907       0.81880160       0.89639356
Hf       1.55300117       4.83582872      10.63121208       1.60332212      -0.15515866       0.48987827
Hf       7.32887229       3.54580711       2.46686946      -2.25560941       2.85803273      -0.15323794
Hf       4.42159871       0.25438078       6.35837087      -1.10844977      -1.79452362      -0.26320303
Hf       3.04957780       2.65668709       8.54685070       0.82112292      -4.26999438       0.46255914
Hf       8.07791436       7.79836012       8.92887383      -1.04118647       0.87394472       4.81824955
Hf       5.52173460       2.37585706       0.39057793      -0.46205764      -0.58280439       1.91680873
Hf      11.08372770       2.27909570       8.91650097      -1.67325887      -2.58941404      -1.71574282
O        1.42025620       4.97479261       6.94997712       0.31919158       0.73244877       1.18302447
O       11.03278677      10.16629428       0.90187397      -0.73732550      -2.26655946       0.46441882
O        8.84669836       5.08859515       5.67862381      -3.62117818      -4.51484887      -0.22117130
O        4.34671957       7.01050839       9.29230130       1.06233439      -0.10239619      -1.96661419
O        2.81229607       6.26900581       0.02120812       2.58076749       0.23939222       0.72413701
O        5.69072909       3.28325962       9.71745031       1.34183188      -3.37898591      -1.21414689
O        1.64680297       8.44085688       1.99575995       0.37436114      -0.23526598       1.25920825
O        0.55625287       3.64632844       1.10283332       0.43660971       1.25924411      -0.07540800
O        5.53837202       3.95181265       3.76875620       1.42009691      -0.23428075       1.82629384
O        1.14326011       2.34735683       4.74909122      -1.78887578       0.53551424       1.10372603
O        0.46340064       6.00811776       0.40955979      -3.91777582       4.60948537       1.79607293
O       10.72431589       1.55388887       2.00906372      -2.23696706      -0.60701895       1.50565792
O        6.11840915      11.02272070      10.32540320       0.20763952       2.57761663       0.12421184
O        7.84760762       2.74183279       0.65512875      -2.67338275      -0.46555585       1.22079698
O        9.36428007       0.40101976       5.33099039       4.30527088       4.80374257      -3.50356018
O        9.86943318       7.26615219       5.04999108      -0.32925642      -0.56614049      -0.75282563
O       10.02278736       3.97281495       3.62052863       0.46153055      -0.13280735       1.85970450
O        0.20758068      10.91732356       8.69402828      -5.55630588       0.37757131       0.94776747
O       10.83284797       1.26429467      10.71147164      -0.02454754       3.14870558      -0.67518916
O        2.23105102       8.20525569       7.81869609      -0.11640457      -3.44938900      -0.11995702
O        3.03180620       3.68867891       3.93158620      -2.26210402       2.95295874       1.09743476
O        8.38624217       0.10070026       0.61180937       1.47548654      -0.07150126       1.56413630
O        6.49438919       8.23808881       7.91100127       0.58278957       0.97648786       2.01892703
O        8.68477161       8.86179752      10.68510247      -6.94034023      -1.18428012       1.12085735
O        7.58940257       4.24578383       8.15685024      -0.46478587       3.13070514      -0.65521263
O        3.84362201       9.78051652       7.54722559       4.54124569       1.25264127       1.62395504
O        5.18189078       6.07338145       2.47107905      -0.62930858       3.54067192       1.06238114
O        4.51657400       2.26756112       7.06898081      -1.56100388      -2.92791008       0.26895921
O       10.30458273       2.72684858       7.03573994      -1.84149076       0.97287762      -2.12489806
O        6.80171690       6.39376168      10.32475664       2.77687300       1.89148616      -0.37908315
O        3.47710668       4.45567629       8.71533248      -0.01659323       4.07942226       0.82759462
O        5.70747904       4.46198029       0.97903834       0.20825174      -2.46852108      -3.60176517
O        3.18593134       6.41960124       5.20354086       0.97008678      -1.25753758       0.53082244
O        2.08002372      10.86397521       6.48911462      -0.30488841       3.05669815      -1.56071758
O        1.71382751       9.29503960       4.86253333      -0.40034460      -0.63765214      -2.91631986
O        2.58156992       0.53550882       9.81165253       1.81219904       0.32340845      -1.00606905
O        7.22767820       2.03865280       6.63245738       0.65830073       3.56273043      -0.86726434
O        2.50038545       9.19922815      10.61224277       0.33101825      -1.82260698       0.07993098
O        9.59645085       7.60771854       2.12243085       2.94232284      -0.85335231      -0.84880558
O        6.34653050      10.50510933       6.03091957      -2.32743618      -1.02889583      -0.18220801
O        2.29141024       2.93993675      10.55313235       1.01838499      -0.70668559       0.46281334
O        5.03183672       5.03834143       6.72773079       3.61947960       0.89866317      -1.82596496
O       10.87035552      10.38377953       3.52542083       1.66961478      -1.21376248       1.71219290
O       10.44706377       8.70253421       9.83607024       4.23464300      -1.70054109      -0.81309721
O        8.72791515       9.36611290       4.80928972      -1.99380992      -0.50568342       0.43875645
O        9.17834981       2.98378251       9.69957619      -1.04663524      -0.01614876      -3.17484446
O        4.33318389      10.90937611       4.46225776      -1.48015748       1.76803065       0.88004573
O        6.53477155       7.25702858       4.86279624      -3.73621978      -7.43884396       2.31371846
O        8.22703929       2.37337922       3.59060699       1.07159085      -1.52976270       2.29376836
O        7.17219245      10.99198233       3.03465013       1.61644634      -1.77772288      -1.54741740
O        0.82928051       5.78304694       3.08584520       0.60175616       1.26587486       3.02298449
O        5.02527236       9.20479573       0.12857393       1.10353042      -3.06416963      -2.29424083
O        3.63589515       1.92439508       1.35524642       4.89394332       2.90307585       0.08739951
O        4.41368336       9.13669365       2.37313231      -1.72702041      -1.06381832       1.23163405
O        6.04573883       2.05582016       2.29058907      -1.74589400       0.04172715      -1.19464658
O        1.47862820       1.66060634       7.98241813       2.37177244       2.76911654      -1.79899773
O        9.17532116       5.09120205       0.60364522      -0.42530248      -0.94006578       2.61882031
O        8.60891680       0.80671807       8.34054426      -0.63791323      -1.41835463      -0.12706446
O        9.17912566       7.05397961       7.69347837       1.00093403      -0.94693305      -0.50080016
O        7.71969348       5.86114878       2.98419915       1.52356410      -3.04036574      -1.13051554
O        0.35956121       4.10064668       9.27695666      -0.35764341       1.10793568      -0.39694244
O        7.08994445       8.53015996       2.27645547      -0.29810029      -1.25993814      -0.82954979
O        1.04887906       6.95218671       5.53558484      -2.11092594      -2.41530553       0.56958109
O        2.45869697       0.62855776       2.73587356      -1.82562249      -1.30802556       2.48178387
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.19817595 stress="0.05176428660442479 -0.007865223194748543 0.0006784392843388569 -0.007865223194748543 0.05511658812366563 0.00020870445596256202 0.0006784392843388569 0.00020870445596256202 0.034213822988272635" free_energy=-2693.19817595 pbc="T T T" config_type=melt 
Hf       0.36155365       8.73620671       4.54301726      -0.04212166       4.20829991       1.08245752
Hf       9.78264947       0.41668074       3.21388464      -1.98656789      -0.02001087      -4.72408175
Hf       8.48640217       3.48916464      10.16848166      -0.83433977      -0.70210849       0.50506465
Hf       6.56967630       9.85459270       0.57747443       2.31293557      -1.07269201       0.10782185
Hf       3.24598311      10.30509756       2.57565335      -1.56101603       5.11240547       1.98259396
Hf       6.68851704       2.81691063       6.79784475       1.26455768       0.82981751       2.56646116
Hf       0.86257936       9.03340948       0.47327300      -4.19389555       1.05047554      -1.24848807
Hf       5.19049457       5.14360339       9.94896486      -1.90378952      -0.96877351       0.23311495
Hf       7.22325512       6.15862423       1.63607423      -6.84465664      -1.32348814       1.95899085
Hf       7.40187039       0.69798195       8.63607348      -0.65029734      -2.60121538      -0.17039216
Hf       6.44620922       8.94770596       3.73196986       3.10411504       7.48267790      -1.71335639
Hf       9.70697638       0.38711942      10.65850649       0.89900045      -2.34236003       3.05108428
Hf       1.96151887       6.04794575       3.86709536       0.68996307      -0.67593009      -1.39113321
Hf       8.54760234      10.35639859       5.82561546      -4.85254151       0.55160064      -2.13759492
Hf       1.10074235       2.39855990       1.41396453      -1.55342359      -5.37360409       2.53067232
Hf      10.35774103       6.09733221       1.48025165      -0.11065323       1.81223939      -0.53493225
Hf      10.56522608       3.66627820       4.40647589       0.01001118      -0.99004472       1.20652004
Hf       9.89691475       7.34998511       7.23062421       0.81680641      -1.65229362      -5.35031956
Hf       1.36649887       0.68800595       5.89146262       0.56958355      -0.46152579      -0.34565058
Hf       5.74258350       5.61925126       5.69044830      -4.29779570       3.05181980      -3.85360571
Hf       3.58197555       2.47459865       3.91810705       2.24558683      -1.01087086      -1.08543023
Hf       3.79655044       7.46151786       0.91109877       2.07821921      -2.57434049       3.31603163
Hf       2.55122942       6.14181242       7.52648920       1.22711923       1.20655383       0.81220118
Hf       1.44004457       9.97875600       8.60559880      -2.42631481       0.14069621      -5.94611205
Hf       4.12847802       8.46627658       9.33990035       1.80466660       2.34290491      -5.39384090
Hf       1.24285107       5.06622286      10.30526206       3.57384387      -0.83298713       0.24069384
Hf       7.11786154       3.54536248       3.66604594       0.47734169      -0.95813146      -3.58832649
Hf       5.02279064      10.43539557       5.92298173       0.12650233       0.13346481       2.66309115
Hf       3.22613876       1.79625323       9.06795535      -0.31944347       1.98092285      -3.23775988
Hf       7.65469803       7.24992485       9.12629302      -2.40626550       1.97535732       3.37423143
Hf       5.84396054       2.40218368       0.59708652       0.64602956      -0.34858723       1.85027121
Hf       0.01727766       3.11715705       7.86608932       3.23919529      -2.32798729      -1.63831626
O        0.77129705       5.43768664       7.95394122       0.38623864      -1.59830463       1.98879318
O        0.47575495      10.83548587       1.24793926      -0.44263365      -0.06121024      -0.03189626
O        7.80862879       3.69825460       5.41186607       1.65230813      -0.65406608       0.25051798
O        5.37259156       7.04061275       8.84526173      -0.36860167      -0.20357819       0.57062725
O        3.39348581       5.68276376      10.71553006       0.02484893      -0.49281517       0.10182373
O        4.52369640       2.90747863      10.41828053      -2.47128590      -1.55108320      -2.30785011
O        2.37725304       9.06752227       1.42603371       3.13393697      -1.99271836       2.64023487
O       10.64027305       4.72327820      10.94081780      -3.47772153       0.92593832       1.23430750
O        5.28505333       3.35102836       5.63047283      -1.59753904       0.58868072      -3.25139288
O        0.39076065       4.99827585       2.65946171      -0.89448523      -0.27791578       2.80696756
O        0.49175070       7.18374280       0.23848311      -2.56399156      -4.88637562       0.65029474
O       10.54787567       1.92089015       0.63672991      -0.05064880       0.83547485      -1.55281864
O        6.20423962       0.51398548       0.24715231      -1.13143992       1.10705817      -0.23846063
O        7.95952990       2.34478202       0.70150599       0.43515903       1.42048853      -3.48525670
O       10.47205462      10.63411689       4.83501343      -0.93931671       4.11886976      -2.36753863
O       10.83462738       4.89829546       5.77419346      -0.67538958      -0.33550749      -1.66037820
O        8.46071411       4.82923493       2.38736865       2.25589219      -1.43941309       0.60566040
O        0.50535159       0.61673894       7.73243987      -0.22808917       0.60444895       2.84463137
O        1.32243941       2.98534365       9.52477242       0.49993299       0.73119239      -0.32841341
O        1.94906904       7.88688880       8.60252183       0.82102751      -0.24084920      -3.96774954
O        2.54817255       4.19894075       3.82597503       0.52806982      -2.63341670       1.61358488
O        8.82918400      10.79608274       1.30128061       0.23348409       0.16936398      -0.78862155
O        5.83323990       9.42147902       9.98738066      -2.24204321      -2.30406927      -0.83325806
O        9.84253163       7.71651921       8.91737990      -1.64096118      -0.27916685       3.91873621
O        7.09378438       2.60223655       9.02833606      -1.11806637       1.99754473      -0.09012817
O        4.01538146       9.23168683       7.28731333       0.52565668       0.60658745       1.31269287
O        3.34211713       6.36163500       2.47764818      -1.86728436       1.41145821       1.09564917
O        5.45891520       0.90880265       7.84943023       0.46583266       0.98453944      -1.19853427
O        0.10105803       2.33377571       5.91553722      -1.20395422       1.91352263      -1.20178159
O        7.29599686       5.49943407       9.85693558       3.55136993      -0.12453449      -1.87862192
O        3.98070853       4.43131657       8.42279548      -1.50387751       1.95381557      -1.10563979
O        6.28800533       4.24850015       0.32011442       1.80824185       1.42036808       0.55000140
O        3.56056961       6.56927021       5.94787028       0.80705044      -2.82670067      -0.97953020
O        1.01400285      10.00863354       6.40953162       2.32735290      -3.79131096       1.31949576
O        4.47565071      10.17763004       3.97958568       2.92020847      -2.91017192       0.65343066
O        2.97157582      10.88266018       9.34113116       0.45379932       1.27924968       1.32268955
O        8.11964404       1.24571667       6.81761435      -1.03289002      -1.19037240      -0.35662628
O        2.57910741       7.74541019      10.59293102       1.89068016       3.92283767       0.35840915
O        0.13488681       7.73193904       2.72929976       0.44422121      -0.33191285       1.31334984
O        6.84187444      10.96668147       4.62233368      -0.97154203      -0.40399475       1.84853168
O        1.78067690       3.92957677       0.84312099       1.11307699       3.11047023      -2.01327848
O        6.56178650       5.12442570       7.17467329       1.54863035      -2.23974064       2.25778104
O        1.76671224      10.62081223       4.02522450      -0.97952230      -3.32826135      -1.62321545
O       11.04062859       9.73152127       9.80177329       0.78734381       1.73984889       1.50199389
O        6.77860042       9.53027302       6.71894496       1.51845462       2.01056490      -0.64913297
O        9.31574678       1.56675456       9.03270938      -0.06535162      -1.30699753       3.51004835
O        3.45133421       0.62983578       5.20464060       0.15554364       4.86946444       0.36847942
O        5.59763450       7.64166173       4.43808119      -2.28423286      -5.81518320       5.05634485
O        8.26588683       1.77521528       3.39485357       2.06782775       0.97074019       1.02471768
O        8.48976160       9.38703067       3.69704933       1.09560950       0.61050693       2.63952438
O        1.14240928       7.17710847       5.47098560      -0.42840317       0.28087363      -1.22854968
O        5.72657142       6.62300843       0.40954746      -2.87235056       1.36045979      -0.68852886
O        3.16172567       1.37978009       2.25382361      -1.23752975       0.20348980       0.94831350
O        4.74236070       9.39025437       1.52741452      -0.46318608       0.33376045      -1.58241221
O        5.22550017       3.04671498       2.36340523       0.20244450      -0.75998568       4.61835364
O        2.45871763       1.96801802       7.23089101       1.51267640       0.32600200       1.77994243
O        8.46353461       7.22434631       1.04353296       7.11088268       0.84911906      -2.89105518
O        8.11461684      10.24603734       9.72365090       1.01262381       1.52598065       0.58070222
O        7.87789525       7.48314306       7.35704686       2.36588115      -1.83706462      -2.92573553
O        6.56215082       5.46808168       3.82480498      -0.27352040      -1.06699083       0.18353005
O        9.49325053       3.72887312       8.28992911      -2.04476764       2.61978548       1.29233143
O        6.69566220       8.32638545       2.00467985       1.02013701      -1.70761637      -1.06811586
O        9.97134259       9.00677718       6.01449796      -0.86138187      -5.85819866       3.19978732
O        0.19183151       1.85145219       3.36337634       0.15320839       2.00473635      -0.78972054
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.70783329 stress="0.0531340615914697 -0.004260206672215598 0.0034622656565979526 -0.004260206672215598 0.05075081009445722 0.00044551475831896 0.0034622656565979526 0.00044551475831896 0.01959323429917821" free_energy=-2691.70783329 pbc="T T T" config_type=melt 
Hf       0.36545368       8.76189877       4.51005030      -1.31598852       3.94597315       1.65413784
Hf       9.82875514       0.42588932       3.25619669      -3.94841008      -0.41378415      -4.40033498
Hf       8.45787140       3.45840284      10.17966158       0.75758907      -0.16710120       0.47331785
Hf       6.55580062       9.84673567       0.59741808       3.38450440       0.88854981       1.36373960
Hf       3.22794071      10.28471883       2.57504066       0.26346141       5.79360439       3.58190472
Hf       6.69712727       2.83673932       6.82057125       1.85684698       0.81935632       1.15986948
Hf       0.85648673       9.06697956       0.48182625      -2.66716075      -0.89303033      -1.68305335
Hf       5.22251750       5.11887112       9.93408363      -2.72851015      -0.41459560       0.58191024
Hf       7.21182228       6.12089820       1.64437212      -5.28471899      -0.09170317      -0.09476490
Hf       7.41747850       0.63784365       8.64392984      -0.70242497      -2.10402139       0.46519160
Hf       6.45559441       8.93038232       3.69905655       2.31822823       5.72521328      -1.14893699
Hf       9.74679226       0.37242601      10.69276735      -0.46687174      -2.50553444       1.91526312
Hf       1.96038047       6.08243864       3.85648759      -0.46243529      -0.68546441      -1.42257593
Hf       8.55218203      10.36035760       5.81644820      -3.98546263      -0.64111508      -1.65131330
Hf       1.09915955       2.38272976       1.40075240       1.57808568      -1.31995301       2.59775453
Hf      10.36186843       6.10886368       1.41750734      -0.44038378       1.38522790      -0.66580312
Hf      10.56233593       3.67378224       4.41431604      -0.78118368      -1.14246549       0.91999852
Hf       9.89634683       7.35526678       7.24151678       1.56846327      -4.76429249     -11.23176591
Hf       1.39523069       0.69881133       5.86448966      -0.24767007      -0.48995732       1.41342273
Hf       5.76746183       5.61548508       5.69013385      -4.61210292       3.55948097      -2.11933725
Hf       3.57120882       2.51641430       3.95379399       3.24179694      -2.24039020      -1.56991577
Hf       3.79099275       7.45765426       0.90544400       4.75621854      -2.70619007       2.85444279
Hf       2.53625232       6.15842941       7.51062996      -0.78650552       0.01806058       2.75180811
Hf       1.41684667       9.98399468       8.58875488      -2.25335289       1.55469986      -5.84089623
Hf       4.11249382       8.45467103       9.34021025       2.11614249       2.68543802      -5.21146298
Hf       1.26080806       5.08234991      10.31409232       2.50929643      -0.79970944      -0.34706143
Hf       7.09836374       3.56912752       3.64810595       1.67355220      -3.81060132      -2.33083885
Hf       5.03848738      10.43172647       5.98540060       0.31532576       0.39136459       2.12457548
Hf       3.19809771       1.80168086       9.06692192      -0.57517603       1.37929732      -3.29242368
Hf       7.63236873       7.27286350       9.12114608      -2.07288992       2.22431740       2.06388081
Hf       5.85997450       2.39605663       0.59108787       0.46494961       1.23683647       2.28315824
Hf      11.08309381       3.12141207       7.83090766       7.88407479      -3.23816490      -2.02952651
O        0.63594051       5.46889474       8.09110905       2.07918891      -0.67571285       0.61435950
O        0.48722899      10.82593374       1.18551906      -0.43628332      -0.12352429       0.72699983
O        7.88762255       3.71003620       5.42651961       0.93556138      -1.25338937      -0.10898515
O        5.41634923       7.09164710       8.75322778      -1.03174861       0.17088757       1.09777722
O        3.31983082       5.70249982      10.73979459       0.90602503      -1.43237045      -0.75174361
O        4.54333804       2.90896924      10.42234472      -2.15228078      -1.05355644      -2.50317499
O        2.44060292       9.03839603       1.43743555       0.36504877      -1.59011491       1.44427218
O       10.60813403       4.69747851      10.90652629      -3.28881109       1.02301147       1.43754340
O        5.34408889       3.29235424       5.53156030      -1.21760338       0.67473905      -2.18572756
O        0.32125826       4.98579370       2.59295899       0.09873822      -1.10043683       3.66365580
O        0.56004138       7.14175809       0.18482475      -2.48726060      -3.17988252       1.01427295
O       10.63717619       1.85061946       0.66495146      -1.56171807       0.83715545      -1.96885553
O        6.23605407       0.58725871       0.24699736      -1.03728972      -1.77275733      -0.28040518
O        8.04653864       2.27741881       0.68750346      -0.13205536       2.32559408      -3.61567402
O       10.58438877      10.66133554       4.85537084      -2.86364072       3.01759451      -2.20301065
O       10.83660016       4.89980173       5.74794870      -0.23304150      -0.23760381      -1.14799052
O        8.50988353       4.83908996       2.41147402       1.02018780      -1.13311876       0.85882157
O        0.48881091       0.65294514       7.90415623       1.07683460      -0.02180858       0.97797839
O        1.32287538       3.02100904       9.39656237       1.00531197       0.66476952       1.11366255
O        1.96888096       7.95609994       8.55060122       1.37019795      -0.83178031      -2.80157619
O        2.58674919       4.20505092       3.85060389      -0.29803731      -1.02415651       1.34758041
O        8.66142343      10.77135202       1.30047299       1.32721224      -0.01176133      -0.74627286
O        5.94651751       9.50997360      10.02582256      -3.63878028      -3.37456096      -3.03090397
O        9.75505472       7.61548572       8.84322541      -1.51940189       1.58961490      11.76076086
O        7.14133179       2.61283389       8.99944530      -1.64083324       1.27288056      -0.49667732
O        3.96499357       9.33181162       7.24909480       0.70323750      -0.11193044       1.39083009
O        3.23482441       6.55294802       2.43443899      -2.31985751      -0.76629846       3.75693179
O        5.35106399       0.89515411       7.84644912       1.66586041       1.02034993      -1.15348441
O        0.03798872       2.29619686       5.95240454      -0.69431358       1.56859370      -2.24951218
O        7.28640474       5.52098574       9.81041939       3.23181230      -1.13918249      -1.39360451
O        3.96957659       4.50774085       8.40575430      -1.53927843       1.97196686      -1.45260973
O        6.22197145       4.34850475       0.41148548       2.70743393      -0.98692633       0.74319470
O        3.51208719       6.55737409       5.99162284       1.03003180      -2.19712897      -2.39310036
O        0.93474429      10.04512509       6.39063062       3.15415859      -2.97868179       2.23180613
O        4.50326491      10.18293748       4.00893374       1.63939424      -2.87985896      -1.09376519
O        3.00140982      10.85668566       9.28686245       0.28302463       0.94314394       1.68820494
O        8.23455688       1.13477317       6.90633341      -1.72285172      -0.64952792      -1.21488631
O        2.66366997       7.72805656      10.62355265      -0.29710995       5.24383298      -2.91783873
O        0.14308873       7.60083852       2.78011441       0.79685870       0.59981829       0.82495728
O        6.83410316      10.89504136       4.67412178      -0.56305417       0.01069699       1.23967945
O        1.79804963       4.01345978       0.81988500      -0.12542859      -0.41153544      -0.73771675
O        6.66053375       5.14844143       7.14876608       1.05633409      -2.77462805       1.93026447
O        1.78183984      10.67023667       4.10360169      -0.13511129      -3.68994598      -3.32893030
O       11.00977081       9.76365328       9.77695704       0.74098354       0.81035115       2.52692076
O        6.80155484       9.50916654       6.68714472       1.26771069       2.19352542       0.21794177
O        9.36616133       1.47911448       9.05558560      -0.79007125      -0.87613493       3.78176295
O        3.45838018       0.68997007       5.17089780       0.08047656       4.98433186       0.21657922
O        5.60137714       7.69069852       4.56995457      -1.17955903      -4.80121856       4.40125606
O        8.21534809       1.75004827       3.42237791       2.46359891       0.66463237       0.96874968
O        8.51479966       9.38377477       3.76939987       1.00562709       0.34892226       2.12966421
O        1.01605139       7.22016449       5.43097811       1.12693747      -0.83674237      -0.73775047
O        5.66353187       6.49503053       0.30552487      -2.06532480       3.21173479       0.42624812
O        3.13653722       1.46823979       2.18832644      -1.75824072      -0.70182201       1.27022466
O        4.80173492       9.25973421       1.44821827      -1.31922532       1.87941404      -0.13355242
O        5.21164715       2.95228706       2.38050950       0.57916053      -0.31048736       4.37617846
O        2.49022852       1.98405676       7.26551930       1.24336537      -0.03494289       0.73898404
O        8.47205354       7.26967268       1.08961152       5.83963234      -0.83052624      -2.62840070
O        8.13360148      10.27246393       9.77969746       1.38025576       1.26690519       0.10207945
O        7.87842708       7.51308469       7.34168411       1.53656811      -2.04307755      -2.42397466
O        6.46582509       5.32895773       3.90148407      -0.41198365       1.63155174      -1.02211845
O        9.56679634       3.65782214       8.34079662      -7.10914028       3.92451814       2.73953332
O        6.62752503       8.07089737       2.02317355       0.31311429      -0.66631719       0.29982528
O       10.01517435       8.91676644       6.12262473      -1.42092441      -1.67189278       0.56439756
O        0.10666993       1.76428750       3.39753412       1.60308903       3.14545913      -1.06602078
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.40309068 stress="0.02116929572537675 0.006266935461201807 0.018677218660860393 0.006266935461201807 0.05663955656442444 -0.016320922213272134 0.018677218660860393 -0.016320922213272134 0.051702531970937125" free_energy=-2697.40309068 pbc="T T T" config_type=melt 
Hf      10.71556527       8.13678341       3.91558179      -1.84620229       0.75776827       0.75720235
Hf       9.06473431       0.26465645       3.63097225       1.59361839       0.47991377       3.50205055
Hf       8.60196368       2.60593776      11.03062994      -0.48313854      -4.15555339      -2.58312519
Hf       6.30366553      10.20690467       0.65726570       1.41910462      -0.53423556      -6.17234997
Hf       3.43489038       0.25745075       2.51582172      -0.35194606       1.93900693       1.42117410
Hf       6.91713812       4.04141052       7.51971236       5.65746610       0.09982267      -0.00012111
Hf       1.44877175       8.05419319      10.74370295       1.72205473      -2.22409662       0.22188959
Hf       4.61672245       5.74253340       9.98037401       0.25042559       3.10821145       0.46746747
Hf       6.75958179       5.06871036       1.48735772      -1.38801153      -2.20870936      -0.46759985
Hf       8.56498818       0.06493103       8.86244575       1.42832569       0.00363496       3.81490907
Hf       7.00723949       8.32532236       3.63317340      -0.66119695       2.42018018       0.71517808
Hf      10.76904068      10.81066474       1.15771038      -3.17062427       3.94034516       2.02374371
Hf       1.65862712       5.91733762       2.57841042      -0.93518679      -7.79843752      -5.03654992
Hf      10.77450508       9.96789708       7.22178117      -3.10446281      -3.44836049      -5.46646926
Hf       0.95772204       2.62546222       1.41902783      -0.36311004       1.75593057       1.92577076
Hf       9.67580182       6.01680030       0.79809818       1.75590935      -1.78227121       2.33928906
Hf       9.99140687       3.66184446       4.07901304       3.64666357      -1.20682213       1.64815276
Hf       9.54842749       6.27574944       7.23997530       0.04897172      -0.88902583      -2.11404727
Hf       2.23818429       0.12989926       5.16012430      -2.73817424       0.96846090      -1.13753238
Hf       4.66743691       6.29486314       6.17663431      -0.29592539      -1.71843625      -1.90275627
Hf       3.38719403       3.39772594       4.26956886       0.34773340       2.15407227      -0.99622021
Hf       4.26898462       7.51896072       2.48446156      -2.44241961      -3.30301764      -0.18095141
Hf       1.46155625       6.98919109       6.00310922      -0.30828309       0.17831696       0.33840308
Hf       1.12872475       0.21178871       9.43345734      -0.87883021       1.57436637       2.36936524
Hf       3.95525094       8.91347543       8.33099479       3.72897206      -0.17006385       1.52373332
Hf       0.97336991       5.22787215       9.14971529      -0.64244895       1.07618397       2.55661145
Hf       6.75230801       3.02310878       4.20157698      -4.69594240       0.76509884       2.31801193
Hf       6.34751828       0.09770871       6.34680152       0.77393262      -1.21031598      -4.25104432
Hf       3.52768007       3.03778764       8.43125532       3.33920231      -3.74058168       1.06179389
Hf       7.54296390       7.47619805       9.47888335       0.74605169       0.08031186       1.24585294
Hf       4.74199349       2.15736059       0.13328757      -0.92761223      -2.89181492       3.26009927
Hf       0.21000609       2.33884257       7.02237098       2.10809348       1.70913636       0.05089264
O        0.34794732       6.68546451       7.90134462       1.10981205      -0.68514270      -0.51062411
O       10.45745229      10.04783074       3.40130608       3.08533250      -0.29905396      -1.79586851
O        8.87278618       4.32765418       6.25758563      -1.42618425       0.48180577       0.07559177
O        5.15841043       7.15341963       8.45135558      -0.10044944      -0.19390782       0.42262741
O        2.98326068       7.26910732       9.68477104      -0.87513046      -0.61402082       2.96773971
O        4.56950460       3.74747077      10.28735139      -0.74185290       2.86527067      -2.03337175
O        2.85998654       9.76345746       3.22537446      -0.22049718      -3.52467563      -1.79570051
O        8.75394066       4.09218773       0.95442059      -0.36254611       4.45373070       0.68408642
O        5.22216551       4.79008582       4.95019429      -1.16431682      -1.04602875       3.93865552
O       10.55919265       4.78522767       2.60360987      -1.02479747       0.30623972       1.26425542
O        0.30982809       6.34933112      10.65759646       2.49591764       5.42158292       0.72310924
O        1.22605004       0.78929202       0.36230907       0.91657679       0.90244096      -0.96710713
O        7.40880418       0.56840547      10.25559547      -2.13941908       2.07586118       3.67757683
O       10.15261386       1.84588527       1.36712300      -0.45234815      -0.59715969      -0.78162563
O        9.73506019      10.66113006       5.70267598       1.17860494       0.24286118      -0.05345953
O        0.61372906       3.63651439       5.64432930      -2.54159956      -1.77524739      -0.11067493
O        6.85927750       4.74345389       3.47920254       1.68591352      -0.26389183      -2.79696369
O        9.78692648       9.77432604       9.17512378       1.05425687      -3.51756262      -1.98766469
O        1.80056745       2.49378177       8.38514598      -2.14267082      -5.01570865      -0.31661333
O        3.01670137       7.52426095       7.33223406      -0.08576979       0.22941855      -3.47833077
O        1.66895088       3.90379907       3.09118430       0.71462074      -2.42833087       0.30505081
O        5.15323916       0.58148653       1.69336037       2.62870041      -1.18443328      -3.30665692
O        7.69956500       9.03353421      10.74677570      -1.08522176      -1.02033091       0.12398549
O        9.20131667       6.26351931       9.96393007      -1.96157140       1.59748609      -1.32025935
O        8.05940756       3.35691306       9.03221299      -1.44392767      -0.26139848      -0.42535681
O        5.06358408      10.09164218       7.00918373      -3.29563732      -2.27001970       2.21338834
O        2.53791432       7.33820872       1.33295522      -0.11537367       1.26342512      -1.52998692
O        6.40614164       2.07762297       6.08445108       0.53846378       2.14411505       1.68525234
O       10.31493793       0.48615380       8.02134420       2.51894384       6.11266882      -1.96778058
O        6.65221820       6.24249091      10.56168537      -1.69038671      -1.67017952      -0.54251409
O        2.79609616       4.69598501       8.90953709       0.66166483       2.93309767       0.69291628
O        6.54806099       3.08127174       0.59226558       0.95118605      -0.76696755       0.48511409
O        2.93927098       5.74498525       5.43314394       0.06172731       0.12160383       1.46602144
O        1.38080630       0.25063592       7.05399183      -0.46747798      -0.66867244       0.48203286
O        6.89518225      10.27238874       4.51552635       0.99786839      -0.39149969      -0.47778362
O        3.98947570       1.19679795       9.73039120      -0.62492179       2.30334050      -1.34435381
O        7.77631228      10.45257948       7.31749166      -1.44896406       0.05691282      -0.76707728
O        2.38380084       9.66798822       9.13316950      -3.72013080       1.72281990       1.37302543
O       10.60684480       7.31601749       2.14687477      -0.05893276      -0.19488009      -3.15611535
O        8.72930547       7.94968454       3.97037432       1.07707948      -0.48656923       1.03366630
O        0.34781403       4.31192434       0.38343010       1.64659172      -2.63404090      -0.58055155
O        5.01424739       4.20683499       7.71062996       0.19840433       1.61724845      -0.39010494
O        1.70429637       1.00279394       3.06291544       1.11818710      -0.32384079       2.07332000
O        0.35179648       9.89767738      10.82195307       2.27562192      -4.68713998      -1.48110011
O        9.45403678       8.03610914       6.76523956      -0.16015000       0.98738328       1.33308179
O       10.07316159       1.00738018      10.22245291      -0.13167546       0.44024702       0.51523538
O        3.94788919      11.05777140       4.78312437       2.75753598       0.62690622      -0.51912341
O        5.36325169       7.40737211       4.35156884      -0.61583619      -0.01317489       0.62358170
O        8.47579173       2.24733945       4.29950472      -0.74477206      -0.53860463      -1.00147699
O       10.79710373       6.40632092       5.32819377      -0.43236281      -0.25974720       0.58077732
O        1.40303241       7.29505385       3.57269966       1.18724608       4.01330989       6.45815816
O        5.00476812       6.00039946       1.04913486      -1.65529644       1.25464973       0.33021479
O        3.03769289       2.23344455       1.36069837       1.94090851       0.34937990      -1.53624869
O        5.26330473       9.91989982      10.02595552      -0.40049762      -1.34688125       2.38450879
O        5.03458246       2.31058515       3.61560140      -1.84370924       0.86833029      -0.06026449
O        2.93970439       2.11903121       5.76291846      -0.39066756       0.79504756      -0.53950164
O        7.86593670       6.42958501       1.97361693       2.54146089       2.95166140      -1.18169779
O        8.77687597      10.48294853       1.87575826      -1.71245692       1.39519703      -0.94445077
O        7.23836062       6.26673668       7.84526363       2.27585442      -3.02015331      -2.20762299
O        3.51105698       5.36668787       3.06539239       0.39924047       2.69576145      -0.76811650
O        0.18962758       3.83424381       8.29009416      -4.45061853       0.16941842      -0.95400143
O        5.69058081       8.76875392       2.05908240       0.88624883       0.45162132      -0.73794734
O        0.98196259       8.85439145       5.45784833       0.16245006       1.09783258       1.90660820
O       10.61270761       1.74969994       3.65111950      -0.67125858       1.02156954       1.29569202
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.15264676 stress="0.057490988405515 -0.008020427163382061 -0.005576523189770914 -0.008020427163382061 0.07136520808979714 -0.003162972405295505 -0.005576523189770914 -0.003162972405295505 0.06147306001807813" free_energy=-2694.15264676 pbc="T T T" config_type=melt 
Hf      11.03195527       8.31299893       3.76868489       0.08900834      -0.09433438       3.28119677
Hf       7.78633204      10.70329160       4.28897447       1.85303402       2.98083560       2.37279773
Hf       8.58127883       2.49930148      11.10501591      -1.13163684       3.08281431      -2.37910521
Hf       7.10190289       9.61861154       0.30958762       0.61870076      -2.80818977       1.87065372
Hf       4.56650672       0.71152663       3.38523068       0.00256810      -0.62626823      -1.42935051
Hf       7.31283744       3.72688745       7.15216827      -2.97645799      -2.43433766       4.72181014
Hf       1.99089114       8.95709149       0.16803160      -1.36330517       3.13844369      -3.73332550
Hf       4.77427034       6.61277642      10.21678736       0.18610502      -1.55047241      -1.66643419
Hf       7.01401311       5.27254641       0.83019088      -1.07062996       0.18637591       2.37170457
Hf       8.02917135       0.47813604       8.78434658       2.46087363       0.21080587      -4.50776355
Hf       7.33977364       7.98930715       4.28107967      -1.47577141      -2.84042629      -1.60830748
Hf      10.11218863       0.06595801       1.74166397       3.33259129       0.44221327      -0.20395647
Hf       1.34784512       6.28716772       1.84316096      -1.14976691      -2.45116442       0.23633841
Hf       9.88920122       9.62706104       6.80820361       1.71080539       1.07981571      -1.40843651
Hf       1.51162437       2.59370263       0.51984362       1.46711962      -2.21198522      -1.10305983
Hf       9.90886030       6.33974677       0.02751056      -6.21541095       0.29597063       2.39711803
Hf       9.91376077       2.90175099       3.35009035       0.97390516       1.93514149       0.77634845
Hf       9.66057492       5.90079294       7.05421231       1.50745698      -0.24282115       0.36844303
Hf       2.85341352      10.27803162       5.48754372      -2.59807002      -1.00059972       3.74433407
Hf       5.32337138       5.99100461       6.53773844      -0.43534640       1.03311088      -1.12870951
Hf       2.25329989       3.17010798       4.44102276      -2.74711553       2.04166073       1.70663065
Hf       4.07544234       6.80412665       2.68566594       3.67622048      -3.18926468       1.69300255
Hf       1.81321311       6.80290505       5.98506004       0.73000195       1.87364467      -0.65338365
Hf      11.10518940      11.06490834       9.26594235      -0.28433737       3.72964378      -3.82438558
Hf       4.28789173       9.96773047       9.45863902       0.97273461      -0.35599649      -4.37395331
Hf       1.24908110       5.66886164       9.21093456       0.92751860      -1.75710327      -2.44137156
Hf       6.53355074       3.36557149       3.91430244       0.06081070       3.55989763       0.00372124
Hf       5.41729403       0.22948534       7.10917034      -1.25919779      -2.25040679       2.73793580
Hf       3.58974195       3.73618378       8.58038702       3.41017708      -1.41130187       1.53454270
Hf       7.34519960       7.38991529       8.77004371       2.69099831       2.70356642       2.16912505
Hf       5.25266052       1.71208932      10.95626363      -1.74316874       1.17863376       1.35788154
Hf       0.57347421       2.28538959       6.92716931       1.04989223      -2.93108305       2.86283612
O        1.27000487       6.99005802       7.88650370      -1.04689353       0.17102287      -1.27840694
O       11.08740625       9.93968142       2.89758316       1.25177982      -0.61121706      -1.80263509
O        7.90006360       3.27560174       5.50557967       1.77219345      -0.72407559      -5.57821168
O        5.47363793       7.37990809       8.06736311      -0.29647813      -2.47076046      -1.27025636
O        3.48485198       8.31794994      10.09436238      -0.60927562      -1.55508992      -0.76214655
O        4.81052597       4.40766860      10.47628820      -1.34786078       0.62501959       0.40102188
O        3.24066534      10.39051316       3.46631052       0.57676281       0.70438972       0.66877492
O        8.83734105       4.56916283       0.31895914       0.55900991      -3.70356775      -3.79566125
O        5.50062589       4.35739422       5.14976999       0.29521954      -0.32060598       1.89594670
O        8.93485882       4.57027601       2.90106111       0.80524586      -6.29678529       3.53901252
O        1.36100871       7.12669014      10.56450643      -3.17462937      -1.67019571       1.10303941
O        0.68674127       0.72926091       0.56276924      -0.17839266       2.03344429      -0.16696650
O        6.78902171       0.62086833      10.45378497       2.99319413      -2.13612982      -1.53156611
O        9.49931572       1.97949840       1.59203121      -0.55191903       0.41927380       1.11919598
O        8.38201426      10.89001560       6.56330766      -1.50076217      -0.78243189      -2.35873930
O       11.10494226       2.76470290       5.27177334      -1.68597892       2.45926360      -5.17092999
O        5.92238871       5.05335762       2.62814843       0.80454763      -1.88133623      -0.45150980
O        9.32651661       9.98683373       8.82400463       0.29731218       1.42056694      -0.94271970
O        1.93653935       3.41034416       9.57075957      -3.16156296       2.09356762       5.23828040
O        3.59167797       8.08614104       5.88506165      -2.32341213      -1.10089750       0.56665962
O        0.68511859       2.83675599       2.31688626       0.23184480       0.67123083       2.48368567
O        5.42671498       0.21977248       1.46926900      -0.79614170       0.41905697      -1.14469614
O        8.22050414       8.02007440      10.63349132      -0.22636565       1.41465796       0.37794782
O        9.15761253       6.31184023       9.08093955       1.67267725      -1.60119269       1.26021754
O        8.22675782       2.90877986       8.69822510      -0.79799227      -0.95176525       1.20002394
O        3.36137623      10.44754183       7.43237562       3.52611547      -1.18883913       0.99496294
O        2.79979881       7.55113006       1.17401302       2.07992492      -2.01340446       4.96957864
O        6.44767750       1.72432489       6.98930528       2.28199308       2.61210180       0.98160669
O       10.09476602       1.13838118       7.53014164       1.10235341       0.68927802       1.66272706
O        6.69568353       5.97872061       9.90341101      -0.37462454       0.12912160       1.33184451
O        3.22460216       5.65235895       8.63747012      -0.76044898       0.88503521       0.86992770
O        6.74449262       2.84650661       0.68215814       0.39739119       0.60785906      -0.23927746
O        2.46983535       4.88619040       5.84988444      -0.02165384       0.67453937      -1.27115388
O        1.04613098      10.93776483       7.01222482      -2.20201748       0.12787208       1.78834987
O        6.40812309       9.29680457       5.24269463       1.83079369       1.85636509      -1.41502025
O        4.55623594       1.09201416       8.81887224       1.53392597       0.13483625       2.83938645
O        6.41154772       9.90616265       8.29087845       0.43355164       3.28474645      -0.55691092
O        2.90781385      10.56385531      10.56428228      -1.05786643       0.46631467       1.47008881
O       10.62637326       7.01683739       2.13964131       3.12254052       2.52702475       0.94338282
O        9.18763136       9.01628010       4.79412136      -1.26720152      -0.73158839      -1.12357161
O        0.09141260       5.12836816       0.91163159       2.62372129      -1.50595217      -2.36771175
O        5.57350103       4.46175537       8.04568960      -0.16664221       0.63265910      -3.71575748
O        2.16126662       1.57194516       5.49483616      -0.33365432      -0.50438053      -1.38484157
O        0.18426749       9.73439153      10.38818805       2.57306740      -5.62293748       3.93525326
O        9.39328147       7.78779211       7.26969390      -1.19458545       2.35733988      -0.11450739
O        9.71050831       1.09930305      10.08368351      -2.01375620       1.17957770       0.82574098
O        4.66558386       0.46159680       5.40235015      -1.32358468      -1.17583911      -3.67082822
O        5.61850695       6.92058652       4.51223912      -0.06885402       0.01591976      -0.67707072
O        6.67913619       1.29270737       3.44880938      -0.03098873      -0.48892192       2.07589666
O       10.71000102       6.40462859       5.52134073       1.93311974       0.06073022      -1.27797414
O        2.13097343       7.76107572       3.91329033      -1.63279867      -3.15142174      -3.01049367
O        5.41430559       6.91642747       0.99755958      -2.03721775      -0.36055356       1.29181566
O        3.33146159       1.92520792       0.29614279      -0.84761164       0.98917623       1.50163729
O        5.89406086       8.58992360      10.13687513      -0.71491763       0.91124014       1.47522880
O        3.79726754       2.48226552       3.78906850       4.00194658      -1.56288924      -2.65777982
O        2.52676484       2.62679155       7.59231137      -1.00675913      -0.55997947      -2.36470079
O        8.48636019       6.21865368       1.69524852      -1.56769297       3.28954673      -2.90334492
O        8.80401944      10.41478747       0.68594453      -0.63515088      -0.08917318      -0.02626668
O        7.57129341       5.92783022       6.61575897      -1.06019784      -0.63964335       0.99031970
O        2.86342305       4.77638230       2.77866456      -1.11532220       4.94866990      -1.22669481
O       10.98532356       4.46560130       7.84456908       0.38619311       0.84198247       0.30519174
O        7.44338482       8.84784109       2.46448026      -0.95799090       1.46458503       1.92619831
O        0.63468004       8.95282247       5.56813827       0.03048761      -0.62253464      -0.29278760
O        9.54618258       0.40074797       3.79089756      -2.29801726       1.58927484      -1.22668293
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.25829516 stress="0.03474773689569993 -0.0046423740325745744 0.0038606172064297793 -0.0046423740325745744 0.05514583724601058 -0.0036495122722989123 0.0038606172064297793 -0.0036495122722989123 0.031172205362141808" free_energy=-2683.25829516 pbc="T T T" config_type=melt 
Hf       0.15189356       8.09358477       4.04788091      -4.95200514       0.38064026      -4.33501081
Hf       7.92441889      10.87877348       4.56026937       4.10461271      -4.10490102      -3.77189870
Hf       8.48595455       2.65551792      10.73186358       0.07007562       1.22877639       0.84112058
Hf       7.35206319       9.53778450       0.54239685       0.93143690       1.33614777       0.59758008
Hf       4.68799369       0.69935193       3.62418752       1.68472762       1.90792584       0.22325234
Hf       7.04365796       3.62547476       7.10710948       1.96440355       1.31963291       1.26603303
Hf       1.94666873       9.03299650       0.24323585      -2.30399432       0.53397552      -3.01947701
Hf       4.91370096       6.80605167      10.09940136       3.35510657       6.62663001      -1.60020831
Hf       7.00907854       5.05562853       0.74739695      -1.85464910       2.95137767      -2.04601848
Hf       7.77946745       0.54307973       8.64288597       5.74599440      -0.77040310       5.19140881
Hf       7.31930794       7.77048757       4.29708409       1.75821851       0.37478133      -0.58246824
Hf      10.30802035      11.10400014       1.73580226       1.53456113       0.28348781      -0.06822214
Hf       1.03017410       6.18728496       1.66696499       1.88124634       3.31664668       1.48001464
Hf       9.90599893       9.46750249       6.72089608      -0.10914804      -3.09613869       0.66126462
Hf       1.65586615       2.71449206       0.43829517      -0.96815642       3.32391543      -1.11467419
Hf       9.52302667       6.51070361       0.10743334      -1.16732052       1.84544353      -1.69883631
Hf       9.79146463       2.81495673       3.28738591      -0.35698496       0.55930657       1.62579654
Hf       9.96674158       5.73440813       7.19282620       1.43305961      -2.82069142      -5.84724467
Hf       2.75831271      10.22461863       5.82125903      -1.17417652       0.81917722      -1.11455570
Hf       5.31886623       6.24726720       6.63358911      -0.79457551      -2.67439155       2.50571058
Hf       2.07775215       3.12176972       4.11870074       2.82997179       1.90061674       4.25568026
Hf       4.14864382       6.59584620       2.88378090       0.35442213      -3.45597046      -5.28773807
Hf       2.02391952       6.91063230       5.57679882      -5.60445473      -8.71924922       4.20673423
Hf      10.91910574      11.03016443       9.25362992      -1.24045119      -0.63079404       1.77605633
Hf       4.32277882       9.88392954       9.56128485       1.01676803      -3.96746717      -3.21198977
Hf       1.20606495       5.87949352       9.08359433       0.80692573      -2.56674726      -2.67748205
Hf       6.43511594       3.66581668       3.78971729      -0.62003514      -1.10716174      -5.15754694
Hf       5.56533865       0.30971980       7.46181409      -4.48124505      -3.80360577      -6.37959616
Hf       3.70003111       3.47992785       8.55522545      -0.54553056       3.90274130       1.71667541
Hf       7.50326498       7.90452455       8.66630079       0.12925789      -2.66654366       3.40363384
Hf       5.36330356       1.61496208       0.10911045      -1.49891898       0.37568408      -1.29151365
Hf       0.53666077       2.05559246       6.77888866       2.41170159       1.96148737       1.02445813
O        0.48140972       6.82488947       7.38964649       3.81475541       1.93608217       1.79930772
O        0.57546988       9.63276691       2.55345601      -1.27573054       0.84909143      -0.35954042
O        8.53034001       4.26233707       5.07780187      -0.60548239      -2.52907910      -1.28762413
O        5.64119235       7.34688859       8.18417487      -4.23807000       2.89922310       0.93544149
O        3.16856327       8.03910680       9.87739329       0.01762158       2.53124523       1.30284167
O        4.26911180       5.40074702      10.70253896      -2.88965342      -8.48434710       1.95174805
O        3.41613255      10.56171670       3.82327049      -2.08778349      -1.91278012      -0.44498732
O        9.15247403       4.57238497      10.69712378      -1.15695126      -2.38487323       2.06448898
O        6.14255972       4.48159983       5.41216441      -1.76779131       0.64956808       2.70138460
O        7.48365611       2.46160933       2.27891365      -0.09605453       2.93405956       2.76192907
O        0.45245620       7.09103619      10.79022892       2.87094558      -1.08227151      -1.37837418
O        0.37072891       1.18598901       0.21165809       3.14774235      -0.58082421      -0.50141696
O        7.03221090       0.31716175      10.69417765       0.67493816       0.48390426      -1.49443793
O        9.53020671       1.83811810       1.16408757       0.41721450       1.38899031       2.54939783
O        8.23671504      10.30821496       6.37746891       0.51094981       2.95359469      -0.67296354
O       11.10157095       2.84859280       5.20195728      -1.50924905       2.16314187      -2.32661642
O        5.77674694       4.95611286       2.25005009      -0.39415480      -0.96258843       4.58772812
O        9.21357012       9.96644878       8.62900918       1.59871816       1.74454393      -0.34971580
O        2.16762848       3.91567698       9.65968611      -1.41999225      -0.61129144       3.46044242
O        3.35058318       8.00165368       6.06436481       2.83600740       2.83696195      -0.52979552
O        0.71730747       3.26331464       2.93388878      -3.44967985      -0.93934380      -4.64499847
O        5.17778816       0.00059436       0.95663796      -0.72950757      -1.68326987       3.80049181
O        8.27850838       8.06990371      10.62861229       0.72311059       2.06821992       0.95013157
O        9.57515654       6.41254494       8.77569792      -0.32827153       1.67226639       5.85204878
O        7.31926940       2.91760912       9.03200028       2.35245067      -0.63071882      -1.57707979
O        3.54071737      10.16015944       7.52437924       2.10894506       0.33329143       4.29618705
O        2.65440296       8.09575405       1.65503799       0.94258257      -3.47943290       2.17060555
O        7.08798822       1.49385487       7.11158653      -1.21543513       1.24506136      -3.39169361
O       10.04894215       2.18258570       7.70389710      -1.62298859      -2.79441466       0.63131499
O        7.30458232       6.15235233       9.97234292      -3.53230111      -1.33184694       2.66537478
O        3.11867287       5.61452362       8.05846687      -0.44296308       0.13908894      -0.06969366
O        6.37909226       3.26226244       0.03150900       1.52820396      -0.35820724       1.05739720
O        2.35449055       4.78241839       5.20491040       0.84087543      -0.20958206       0.52978756
O        0.55996130      10.48724631       7.40664324      -1.42825148       2.15482810       1.41559503
O        6.34309432       9.09188988       4.96847239       1.76101236       1.93515194      -0.31909390
O        5.34197560       1.36577223       8.98740255      -2.21881198       0.34216159       2.47474050
O        6.59046334       9.84218819       8.41314149      -1.61008132       4.05717396      -1.79500993
O        3.02479499      10.95828584      10.11236412      -2.87176325       0.56107409       3.28863370
O       10.37936301       7.36045271       1.70791616       2.32958812      -1.70640726       2.46850094
O        9.38888239       8.50290342       4.60770425      -1.76642634       1.31825019       0.51653814
O        0.63546133       4.78590444       0.66204976      -0.62855901      -4.91399889      -1.99278712
O        5.35797001       4.31951635       7.70417556      -0.74319069      -0.82230112      -0.41129385
O        1.64076466       1.24834979       5.18733218       3.05442000      -1.55548874      -0.06000947
O        0.25847563       9.56700916      10.37770923       1.79453023       1.09667269      -0.17724887
O        8.54224269       8.00989359       7.15251660       3.27707354       0.43698124      -3.70345469
O        9.24356485       1.03987463       9.89813545       0.99662001       0.05198759      -1.51979181
O        4.57668753       0.04330194       5.72501983       1.08731643       2.53531162      -0.53543967
O        5.43945705       6.85386732       4.78097898       0.27294060      -0.15386297      -3.76746686
O        6.57631252       0.85466712       4.43540575      -4.13022021       3.84821026      -0.67117104
O       10.71245975       6.31976602       5.32874469       0.10784699       2.22372751      -1.10460225
O        1.39846350       6.43244094       3.74776978       0.44310979       4.35703272      -1.17067290
O        5.25429775       7.00285896       1.15709880      -0.88171320       0.88913667       2.49517937
O        3.45245794       2.42051488       0.93091635       0.42429931      -1.34622314      -1.22340893
O        5.82235755       8.81374518      10.37738401       0.20327087       0.56910646       1.83661904
O        4.41475267       2.90734134       3.58094578       0.23351384      -3.40533059       1.32387986
O        2.58035066       2.30640366       7.81285493      -1.55253635      -2.17930323      -2.67640675
O        8.23367895       6.14002968       1.79793600      -0.01604270      -0.62327539      -0.77219765
O        9.32798024      10.08222589       0.61709260      -1.75732590       0.21098469      -0.28077239
O        7.09627111       6.11112192       7.48177874       2.89227032      -3.72752326      -3.69338454
O        2.75374968       4.96696378       2.45948549       2.08934238       2.93668832      -0.29467472
O        0.25443632       4.36200956       7.83581280      -0.23026524       1.71623347       0.95600682
O        7.76477770       9.85026871       2.64002778      -1.04802594      -0.86163483       1.16446906
O        0.88923421       9.10313234       5.51640183       1.07131240      -1.40734384      -0.70570962
O        9.70078812       0.97520174       3.69283574      -1.11909884      -1.95581240       0.32438478
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.11670174 stress="0.013243469742683691 -0.0076981994992795745 0.014150745052489535 -0.0076981994992795745 0.04828817423472917 -0.0012120024938513945 0.014150745052489535 -0.0012120024938513945 0.02875331327516023" free_energy=-2692.11670174 pbc="T T T" config_type=melt 
Hf       0.84862070       8.89721432       4.08243733      -7.92764205      -3.74256883      -2.33457522
Hf       8.57500616       0.34791422       4.02346054      -0.67953885       0.59184919      -1.16207809
Hf       8.82996963       2.84653993       0.72354982      -0.76712322       1.62543135       0.74012094
Hf       8.01004398      11.00308872      11.07294198      -3.13788938      -2.04257707      -0.78472727
Hf       5.20985041       1.59139842       1.04418230      -2.59243729      -0.18137232       0.20136346
Hf       7.12437069       3.64732121       8.66671066      -3.07992272      -2.53685052      -3.17388886
Hf       2.39121258       9.58294837       0.66451149      -1.12913829       3.45579594      -0.74209824
Hf       4.60774602       8.91777544       9.72451928       1.90502154       0.31482282       2.48441881
Hf       6.55933999       5.07303903       2.41270172       1.00423841       4.17667621       5.09113288
Hf      10.61991253       3.63365179       8.16888788      -2.15875403       1.42369024       1.61644431
Hf       6.44349757       9.56919742       2.25292080       0.82877618      -4.34274885      -0.82430102
Hf       0.25182830       1.64678953       3.54907846      -2.15696243      -1.02233948       0.24420369
Hf       0.25110477       5.19757764       4.25042772       1.52404861      -0.18832433       3.80537499
Hf       9.71426216       7.11323653       6.56248093       1.70448251       0.99180577       0.91769350
Hf       1.35872948       3.31153804       0.06890425      -5.95878723      -2.29169590      -4.18128054
Hf      10.67633930       6.10813925       1.44999857      -0.58022752      -0.53353456      -0.64280465
Hf       8.87707696       3.85468086       5.00929327      -6.99373318      -0.37966124       2.21327415
Hf       7.70900128       6.89640418       9.84009089       2.92556731       0.30266429      -1.41324947
Hf       3.78787779      10.36410390       3.85056712      -1.03198178       1.85884027      -2.01853076
Hf       3.85260755       5.55303944       5.46111968       0.95695148      -3.36404014      -0.22169697
Hf       3.04274953       3.48807012       3.28562294       2.65193505      -6.07860428       3.39593186
Hf       3.09891938       5.83980648       1.52081518      -2.44233799       3.70529088      -9.28560409
Hf       2.56609533       2.80728808       6.47970677       2.20756229      -1.32733858       2.98687301
Hf       0.06158848       0.19211942       9.66861778       2.84420869      -2.78456618       1.45703766
Hf       2.58783871       7.53916751       7.24381779       0.45284714      -3.77432578       3.81201604
Hf       0.23832627       7.19893249       9.83907934      -1.12099903       1.59207947      -2.90144818
Hf       5.51960098       1.31025216       4.89413729       2.13747309       4.33860857      -1.52490563
Hf       6.83010716      10.41409904       7.42344372       2.01183217      -2.65780667       2.46931660
Hf       4.78081026       5.56576696       8.84770969      -2.92049373      -1.89803243       2.94802922
Hf       6.61395580       6.40682875       6.46632459      -0.04585998       0.21099824      -2.27826950
Hf       4.46255366       1.26764921       8.63001240      -0.17633278       2.21226022       1.97813127
Hf       1.52359747      10.45699722       7.01993846       2.87681571       0.49385642       3.34907765
O        8.65829836       7.74136077       8.40854281       0.68709551      -0.87608192      -1.78358207
O        2.14959164       9.23404159       2.57507354      -0.67755631      -0.20127729       3.14658204
O        8.68287446       3.35317331       6.95563833       1.18190049      -0.41030438       3.07177152
O        4.59030375       6.96070141       6.38825563      -0.47069188       3.81071709       1.38742295
O        3.28060884       7.77629429       9.19722560      -1.91237047      -1.31741429      -1.60373052
O        3.69870678       5.65583545      10.72329368       0.01166250      -0.92113701       1.64722673
O        3.72207484      10.89299782       1.24639744       0.13185253       1.13378973       0.96070696
O        8.72144321       1.79577051       2.34339616       0.93179196       0.04151551      -0.79869929
O        4.17183416       3.00734062       5.16423203       0.65008711       0.95891115      -0.16100911
O        8.34646428       5.50399421       3.70470399      -1.65092403      -3.01002303      -1.95692549
O        1.38252806       6.64013847       0.12030025      -0.76196855      -0.26860203       3.29622531
O        1.96771790       0.31989783      10.41153190      -1.74243401      -1.02205609      -0.08505645
O        9.56474714       0.88402218      10.65231223       1.29043834       1.80394054       0.62210999
O        0.88480569       2.06893955       1.62845456      -0.77451227      -0.74170941       0.92269638
O        7.90530740      10.11553617       9.20839174       0.08257365       1.07363439       1.56313820
O        2.01666417       4.16206577       5.05922965       0.38397843       4.21337506      -3.63574094
O        5.39512368       3.31359913       2.24550617      -1.13721319       0.18695709      -0.77624135
O        0.49770537       7.09396010       7.91608335      -0.74924551       0.09777145       0.77988509
O       10.75745423       4.16529980       1.02651766      -0.47829620       0.26993403      -1.06466309
O        3.10005922       5.45430719       7.46860126       0.23153510       0.04487235      -0.39680410
O        1.63649509       1.93528621       4.87252265      -1.69122599      -2.02724212      -2.26248011
O        4.75160082       2.17586050      10.33925178      -2.43035299      -2.71351098       2.61013869
O        7.88250749       4.61413743       1.28094487       2.31016812      -2.21953930      -2.38879583
O        9.57146744       6.78487721      10.63929326       1.35576882      -0.43831545       2.96540966
O        8.28755857       3.79991387      10.01856544       4.28870099      -1.26494206       2.09996241
O        3.12670640       9.30472858       7.10954344      -0.98372253       2.38594574      -0.49710841
O        3.86779224       8.42081981       0.45377642      -0.70251148      -0.24539982      -0.12649826
O        7.35429033       2.31029402       4.48866546      -0.42962122       0.42279325       0.70515334
O        7.42485592       5.63132433       8.44418987      -0.71620953       0.81342578      -0.25830913
O        3.67293586       5.40610589       3.18893311       1.94796864      -1.21172236       3.91490862
O        0.35660975       4.87730882       9.44545310      -0.51972722      -0.27801278       0.98033511
O        6.84514779       1.64916018       0.08902351       5.07168606      -1.11908688       1.20249327
O        4.92746024       8.95580014       3.45973028      -1.14320612       1.27529247       0.95635114
O        0.09809802       9.57966836       7.93733667       0.48063146       3.45277503       1.36088334
O        6.04970961       0.23735826       3.18467343      -0.80451259       0.03032452       1.11606543
O        6.43448215       1.37549841       8.30915789      -0.11625641       2.42420856      -1.66532897
O        6.57171573       8.75787467       6.37962786       0.66668159      -1.90539106       1.64037458
O        5.29243019      10.42667427       8.62761320      -3.21017650      -0.92169909       0.70558949
O        1.45552327       7.19160561       5.85989797      -1.17676453       0.19901371      -7.54366744
O       10.73041462       6.73811643       3.36653706      -2.75746247       3.11904317      -0.48822776
O       10.22072271       3.64839508       3.75406790       5.81906077      -1.16973003      -2.64261466
O        5.69752104       4.24408362      10.01027466       1.03051131       1.82059572      -2.80563088
O        1.30152508      10.14050081       5.23976306       1.79199196       2.48684336      -2.85331737
O        0.29491731       9.39494413      10.63154042       0.94971216      -1.02774098       0.25477066
O        8.33080341       5.57398054       5.92199773      -2.32441431       4.33899513       2.52607351
O        0.34462388       2.18435999       9.27065988      -0.72195711      -0.55595793       1.15241497
O        3.67114790       1.45342386       3.30271077       0.96783491      -0.30746543      -0.70169985
O        4.09713397       0.28131631       5.75212019       1.62193934      -1.41581754      -2.30925247
O        7.47288549       0.08323789       5.84637639      -0.12356588       1.67612057      -3.81642687
O        6.50561287       7.31082401       2.27319201       0.04447109      -0.98241809      -1.45750497
O       10.51171311       5.17685502       6.05026609       1.29514534       0.70758306      -1.26679480
O        5.64770562       5.31379370       4.89427025       1.71470255       1.15503783      -1.64580262
O        3.68239513       3.07545568       8.27926224      -0.02312409      -0.92033368      -2.33798113
O        5.84791899       7.46134858       9.76707558      -0.25083911      -0.83831269      -0.97645550
O        2.47777058       3.73142415       1.36490685       5.17108997       3.65819760       3.16148766
O        2.67606360       0.73850670       7.72602758      -1.53061955       1.67305389      -0.59671281
O        8.43516634      10.31589760       1.91715617      -4.03271750      -0.67416337      -1.32009788
O       10.27839550      10.34716924       3.22573101       3.63431631       1.13079272       2.17263179
O        5.66174125       4.77132388       7.15958967      -0.16535818      -0.33961617       2.03586118
O        1.25946784       5.82681073       2.47016224       3.71328679      -2.24528651      -1.26596264
O        0.92176975       3.43823526       7.11254043       0.76127169      -0.64871964      -1.31644734
O        5.97159400      10.10614610       0.49461896       1.56749973       0.42988312      -0.81669419
O        9.92204399       8.53542653       5.28147920       1.24481215      -1.69418906       1.04034574
O        9.84383764       1.35132629       4.94854840       2.04579168       0.94959210      -0.59773297
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.18172062 stress="0.06275552572337224 -0.006708966614824793 0.013619220644415985 -0.006708966614824793 0.07221275756241519 0.012823838990822954 0.013619220644415985 0.012823838990822954 0.061815181905817515" free_energy=-2691.18172062 pbc="T T T" config_type=melt 
Hf       0.09369428       9.07571297       4.50383827       2.56282963      -2.04513261      -4.27462120
Hf       8.27732144      10.93552180       2.86428832       0.78856543       1.43114536       0.94349342
Hf       8.12470390       3.01434949       0.55657199       1.07583258      -3.67240495       1.42954543
Hf       7.85577355      10.37039257      10.32374209       0.45725631      -1.69100678       3.60097823
Hf       5.25292221       1.44641888       0.64904945      -3.71604632      -1.33421129       0.87121411
Hf       7.49128244       3.78896154       7.87710652       0.24093273       1.73631135      -2.64873684
Hf       1.57492005       9.92887415       1.17648531       0.30925227      -1.31632567      -1.78816458
Hf       4.87440468       8.98531681       9.06833322      -0.95283248       1.68241710       2.54469015
Hf       6.52935625       5.21969267       2.43535624       1.40254431      -0.43366437      -2.43799935
Hf      10.55937737       3.95026650       8.97694128      -1.35028754      -0.12054005      -3.62524566
Hf       5.30296400       9.00671453       1.64502623      -2.70216194      -1.30283529      -0.97285372
Hf       0.49043592       1.26397977       4.22695858      -1.78319480       0.41821448       0.02625447
Hf       0.43258886       5.53142091       4.44001854       1.86978562      -0.18626127      -2.38001371
Hf       9.47350071       7.30191499       6.59451031       0.05481851       1.73604536      -0.15753553
Hf       1.04871611       2.81028696       0.84804956       0.38959723      -1.03249538      -1.78326317
Hf       9.81927764       5.45846712       1.59907485       2.44363940       0.43853120      -0.35884352
Hf       9.42391043       3.37996089       5.39195896      -5.68296089       0.79761780      -2.47272410
Hf       7.77290865       6.33501791       9.99225803       1.96361289       1.82098694      -1.63318508
Hf       3.38238231      10.87983534       4.04989846       1.90720321      -0.10843238      -1.07893018
Hf       4.87338358       5.37339029       4.88882552      -2.35674062       0.21134847       5.18509105
Hf       3.49164170       3.20512569       3.20258176       0.00337990      -2.47293782      -0.06429617
Hf       3.05897721       6.34479875       1.54262909       2.06528854       0.16175840      -4.50681495
Hf       2.62099260       2.72214316       6.95592957      -1.44934434       2.94912571       0.89249523
Hf      10.85577418       0.54873961      10.08376159      -0.44886346      -1.89572470      -1.11815056
Hf       2.54404371       6.92594872       7.09712327       0.30635475       4.40672214      -3.30664010
Hf       0.45210054       7.36806083      10.03967636      -0.34601606       2.21341242       0.63652507
Hf       6.37071162       1.78331235       5.23865254      -5.03494795       5.71613888      -1.72639632
Hf       7.36159111      10.28872182       7.25029951       0.14313140      -0.11559796      -3.27284407
Hf       4.40876779       5.28544409       9.10483977      -0.13012479      -2.01209181       1.41226612
Hf       6.44802861       7.60342176       6.04679558      -2.22404103      -0.77699844      -1.72038793
Hf       5.01996781       1.62402116       8.62633452      -0.68076089      -0.12516126       3.18137308
Hf       2.06591612      10.60082426       7.34907319      -1.34275558       0.58315452      -0.14078386
O        7.70953455       8.45745443       7.51755197       2.93983421      -2.72440375       1.27742181
O        1.36616643      10.47235463       3.28565460       0.27895776      -0.31685404      -0.65959778
O        9.15581513       2.88692074       7.16017259      -0.06286586      -0.53070924       4.06498234
O        4.48521384       7.34413529       4.98062354      -0.40832733      -1.92208690       1.67184815
O        2.23459572       6.71043281       8.89138006      -2.89948333      -0.62572892       3.16399417
O        3.48098538       5.25570305      10.97912830      -0.45821553       1.81020050       1.08484535
O        4.82940653      10.87880702      10.63074713      -0.22409416      -0.13368289       0.69818314
O        8.91060673       1.36898249       2.02211112      -0.27855509       0.26790507      -0.62198969
O        4.65498908       2.93315125       4.70228268      -1.58433634       2.10988532      -0.02706805
O        8.81419725       4.61731114       3.26587622       0.48585231       2.43673319      -3.41383756
O        1.35933783       7.70528986       0.87442617       1.69167302      -0.07596720       0.29240500
O        0.91873466       0.70334293       0.77559150      -1.16302312      -1.05822172      -1.34112069
O        9.70655585      10.20731909      10.97734890      -0.96870971       0.54329479       1.94579243
O        2.15354343       1.52598966       2.69755362      -0.40281912       3.42340846       2.71959931
O        9.05400036      10.87231809       8.90182411      -3.05434475       1.13509930      -2.56307381
O        2.51682839       4.31489057       4.38622745      -0.28630983       1.25187677       1.05717145
O        6.45031407       3.52643705       1.50793338       0.94328922      -1.50322780      -1.53773266
O       10.46745983       7.35578172       8.18131982       2.29094053       1.07299981       3.43737951
O       10.21705172       3.22659072       1.03800470      -0.85023959       0.93217789       2.84383478
O        3.29904933       5.33495128       6.75620370       1.25327447      -3.54496878       0.21185667
O        1.96575511       1.23367570       5.84475138      -2.20688316      -0.26522874      -2.44978901
O        5.87480631       2.54939137      10.26450538       0.86788504      -1.63273302      -2.71034111
O        7.78391429       5.52018978       0.56248867       1.35251791      -1.96752790       4.53925350
O        9.75960797       7.05671603       0.24804257       1.00282582      -0.95006197      -1.61504784
O        9.06481851       2.88762828       9.89667372      -3.42494088      -0.03463124      -0.51732448
O        3.38876739       9.35437606       7.87597423      -0.02575451      -2.35542017       1.66429737
O        4.14375535       8.35445560       0.13581072      -0.41232762       2.01655114      -1.15402989
O        7.40701723       4.24767620       5.97186158       2.02202039      -1.85278179       0.65549988
O        9.10919597       5.36804153       8.33978207      -3.51019987      -0.33344607       1.16270663
O        4.57341718       4.65632352       2.36689017      -2.15185794       1.09313014       2.25175717
O       10.80118258       4.69929512      10.64663658       1.79487168       6.02695224       1.51757966
O        7.02986480       0.56941424       0.69375003       2.40944843       0.29310325      -2.11379606
O        3.65294344       9.07506996       2.93658188       0.79892880       2.12034309      -0.99667846
O        0.65414485       0.21804884       8.48181882      -0.09208713       0.53063315      -1.22954604
O        7.01889347       2.70443465       3.75424406       1.11996937      -0.22394844       0.59248600
O        5.78996107       2.49973878       7.07207877       2.19936836      -0.71418604       2.47473542
O        5.64696442       9.18730914       6.83649136       0.13614663       0.87819712      -0.04488154
O        6.06263961      10.69379156       8.68793233       2.65299512       1.56027340      -0.67232677
O        0.99638798       6.75575641       5.89728267       2.11971414       1.26332003      -0.67512492
O       10.72378340       7.36173684       3.19100575       1.37095463      -1.45858804       2.49696169
O       10.98227803       3.41657740       4.40934626       5.31608106       0.38344289      -1.74380945
O        6.60732047       4.70513961       9.63907957      -1.08302499       2.69973535      -2.15498997
O        1.96742422       9.64349698       5.64352191      -1.00157633      -0.12990355      -1.60509691
O        1.17846998       9.53359191      10.07372951      -1.00923999      -1.31580438       2.93091575
O        7.96887289       8.20872276       5.00618609      -0.54365550      -1.39362856       1.58225570
O        0.24002037       2.61566361      10.03186953       4.13692713      -5.57758293       2.09080160
O        4.85730963       0.74216936       2.57493548      -1.49171225      -0.84554058       0.55493552
O        4.57144818       0.54802618       5.34984451      -0.71417110      -1.28875190      -0.84923914
O        7.23303584       0.24420819       5.25137217       4.23454013      -6.80828117       1.29866269
O        5.03465644       6.96284247       1.68312602       1.35958550      -0.93587778       2.14674685
O       10.14785923       5.69350116       5.69574841      -3.49937087      -2.62117434       0.13347615
O        6.39815976       6.13291695       4.14439547       1.31313977      -0.69666197      -0.43183418
O        3.95890905       3.36799124       8.58184620      -1.60087457      -0.55955277      -1.58875060
O        4.75943742       7.10189111       8.83447512       0.72638435       0.55778966      -0.73514348
O        3.23652128       2.05250305       0.17371791      -0.33821021       1.38498173       1.70388567
O        3.32432720       0.85133368       7.88400476       0.83561226       3.18238858       0.38635704
O        7.22765820       9.51758149       1.94307638      -0.65220069      -0.44201945       0.15874465
O       10.14354956      10.37436024       3.53581557      -1.78812284       0.64576454      -0.43986449
O        5.79484466       5.65943857       6.92683098       0.05242070       1.26410172      -0.65203036
O        1.08867450       4.93804858       2.40731485       0.02511301       0.49628031      -2.21755594
O        0.81552301       3.53345092       7.38133872       2.70561616      -0.83536509       0.20912083
O        7.04725819       8.16405961      10.26206175       0.03822820       1.35406450      -0.57984240
O       10.21646125       9.09539782       5.99443068      -1.44557111      -0.85858600       3.11522295
O        9.78599657       1.40545249       4.97065644       1.37504322       0.13739306      -0.04974935
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.54397631 stress="0.03698650110148955 -0.009734955302376112 0.0013253728037422626 -0.009734955302376112 0.04815684001272876 0.019064770315240395 0.0013253728037422626 0.019064770315240395 0.007505340955478259" free_energy=-2687.54601743 pbc="T T T" config_type=melt 
Hf       0.97522395       8.74406796       3.82260982       1.61346926      -1.53650327       8.67157758
Hf       8.64100582       0.01983647       4.18255368       1.38313425      -0.18296537      -0.87394654
Hf       9.46022171       1.71389760       1.64513775       0.63447255       3.33748408      -0.58781027
Hf       6.75858524       0.19499701       0.23027763      -1.89597953       0.57578136      -0.87392274
Hf       3.66702917       9.22528986       2.37252318      -1.66863240       2.34437392      -1.26085899
Hf       6.87315630       4.93386632       6.55853226      -4.26104039      -2.38950609       0.74768271
Hf       9.85225993       9.01546260       2.07190844       7.14995572       0.11291856      -8.96268423
Hf       7.39803846       4.43084661       0.28491888       0.68322475       1.69549186      -0.27259860
Hf       6.47982929       8.19664913       1.73680570       2.32567822      -2.41614318      -1.10435021
Hf       5.69869565       1.69030706       8.45451419       0.95361864       3.67947719      -3.18449275
Hf       7.76758610       7.32722473       4.63308664       3.04434248       0.58774387       1.01122575
Hf      10.83513454       1.26447494       9.80833975       0.99273535      -2.07220931       1.06790435
Hf       1.78354705       4.33244313       4.35110011       0.70788336       1.76626331      -2.38915773
Hf       8.98918218      10.51730835       6.95325469      -0.71085087       0.03849058       3.20775907
Hf       1.05086550       0.48646747       2.60315680       0.63280330       3.50569315       2.72681017
Hf       1.08978602       4.63174253       0.52710641       3.29335527      -1.18500694       0.67803519
Hf       9.58787594       3.04332989       5.34583330       1.44050535       0.81578079       0.35444964
Hf       9.07346639       7.58148766       7.71489786      -2.33034233      -2.55188256       2.26125486
Hf       3.43433912       1.48868116       4.96043853      -0.98538180      -1.88848672      -2.01510077
Hf       4.48668646       6.31997440       3.53143326      -3.31560889      -1.07203481      -0.66588694
Hf       4.29530480       2.68487387       1.75966071      -8.07831613       0.98110853      -4.57776049
Hf       1.60798897       7.86798357      10.67741827      -3.95431460       0.24397010      -0.62721537
Hf       1.32752948       6.70167775       7.14450750       3.60445039       1.93497333       0.02908450
Hf       1.70477110      10.75616200       6.89355846      -3.59058562      -2.99160729       1.03864285
Hf       5.67041790       7.64555320       9.23451688       1.72158127      -2.38485153      -1.42836247
Hf       3.59691132       5.56706719       9.67498632       6.90465457      -6.52353251      -5.59836698
Hf       6.54151296       3.19735407       3.21784054       3.31309549      -0.61224699       2.27678611
Hf       5.67739700      10.11434113       7.32512699       3.01236054      -1.86354350       1.03038576
Hf       2.28919687       3.06684113       7.75976883      -0.15505600       3.58226987       2.15640949
Hf       9.10771669       9.40970730      10.36768936      -0.35832914      -1.73231269       0.27538006
Hf       3.28130361      10.98103511      10.35112913      -3.69933331      -2.92581881      -3.25215755
Hf      10.30052120       4.29476653       8.69261209      -1.30477039       0.89946498      -1.55294151
O        2.12476940       6.14851317       5.43372819      -0.89017416      -1.79894437       0.04738101
O       10.71903144       8.50149701       0.10812511      -0.23578554       3.02344035       0.32860380
O        7.82974427       4.33753243       4.32604939      -0.21515315      -2.54971258       1.75855872
O        1.94295553       7.98034260       8.81644250      -2.03450431      -1.92808142      -0.73991647
O        2.50269412       6.15285394      10.92380584      -0.93821950       1.92035712       3.69729902
O        6.39708279       1.87539472      10.10115799       1.35688391      -1.70299060       2.77438143
O        1.42643557       9.76517099       2.33915480       2.17177460      -0.91857274      -3.02104628
O        9.95388288       1.84427181       3.67505359      -0.09700958      -0.79470777      -1.52316367
O        4.98521822       4.34832115       3.32416314      -1.37802951      -0.09785304      -1.62393883
O        2.95180555       0.28578004       3.22906645       1.96954953      -1.68558386      -1.22736947
O        0.24883952       6.36776583      10.65751516      -0.65449791      -3.13159224      -0.17995695
O        9.07528100       0.27496755       9.77328428       1.23506799       0.13803012       1.93092563
O        1.18120428      10.93389468       9.95517634       2.21500058       0.99604981      -0.34865979
O        4.68665813       0.05903133       8.75987345      -0.13430234       0.00369864       2.15361111
O        9.45080031       0.86424291       5.93290896       0.76650593       3.89316851      -3.31197201
O        6.22646550       8.00279152       3.80840603      -2.42552793       0.42647745      -1.93518694
O        0.00992179       4.13770437       4.68907033      -2.67988333      -0.11004812       0.00192137
O        0.25398947       3.67056409       7.08165678      -1.42285135      -0.31123062       0.32493843
O        0.25668756       0.98438866       0.74588023      -1.70457229       0.02279520       2.69711007
O        1.10325506       8.82252301       6.17292455       0.35603668      -1.37874665       0.14980440
O        2.18621592       2.42856418       3.81442501      -1.09427933      -0.42392389      -5.09743686
O        6.74688205       9.88675071      10.17065060      -0.19699122       0.64616545       0.29606434
O        6.81648251       8.29841648       7.60542653      -0.48345713       0.66859518      -1.75565100
O        8.14031623       8.44593817       0.76538414       0.05118551       2.15813699       0.77407287
O        8.31838613       4.36009332       9.64507723       0.87431511       1.72919552      -0.71139254
O        4.07304604       8.61068665       8.65095138       3.95847145       1.14902117       0.35426718
O        4.58203696       7.46747775       1.82217710       0.00205020       1.50587607       1.69763279
O        3.55086497       3.48811244       9.45303079       0.83676799      -0.29191167      -0.95528467
O        8.58657128       3.40159853       7.05529472      -0.21086958       1.75719870      -0.57049857
O        7.38756063       6.16926433       1.33306730      -0.89804064      -1.04588768       1.01512439
O        2.64841053       5.04662543       8.01729022      -3.30572641       4.10685474      -1.86365931
O        5.77707217       3.38719336       0.88188189      -1.15765669       0.71037585       0.32880856
O        5.64220379       5.82877984       5.01339423       2.89290028       1.06942561       2.56809219
O        2.62819552       1.15676225       7.67547173       1.09975237       0.71934561       0.14616472
O        1.50726905       0.19710719       5.12617189       1.53056872       1.37962825      -0.32685304
O        2.65731488       3.15641256       5.69347106       1.93750667       0.62329793       4.52926662
O        9.32655049       2.56473167      10.90986684       1.90551426      -1.44657368       0.78268931
O        0.01878548       0.26143486       7.61942496      -0.76209867       0.03782940       0.91058592
O       10.98332256       7.66882418       2.85488058       0.15599079      -2.56336027       0.27175538
O        7.41824713      10.60203152       5.61278787      -0.46641367      -3.00569312      -0.78688161
O        4.15133514       0.87163199       0.40539341       2.39733778       2.99709550       2.55604980
O        5.20601103       5.87112044       8.08179883       1.88863211       3.90429232       1.96539020
O       10.67748003      10.27851579       3.63504455      -0.36846461       0.51837782      -0.13687155
O        9.38039967       9.34085748       8.51543667       3.43668526       1.46593595      -4.28530710
O        9.33907174       8.45698270       6.05952821      -1.49132205       2.58802044      -2.73233499
O        8.99774309      10.78725403       1.90863681      -1.28036754       4.02541324      -2.50348872
O        4.61845132       0.13500388       6.35814783      -1.79840257       1.35047482      -3.64399493
O        8.47302177       6.07210677       5.99367782      -1.28765032       1.04783378       1.83271529
O        7.43777692       1.07865708       3.30581762      -0.83835187       2.09410661      -0.60385435
O        8.62814436       8.69703650       3.15912099     -10.23586687      -3.84680979       9.90427956
O        2.70000236       5.45366162       2.24550717      -0.21205127      -1.13985959       3.07743245
O        5.35502100       6.34306922      10.87431175      -0.28215036       1.08164069      -3.28466833
O        5.08398258       1.74074272       3.17246685      -0.47633518      -0.24710404       2.67946097
O        2.88447966       8.04950199       4.04032489       2.40823472       1.46044011      -3.44967549
O        5.26677035       3.76655349       7.35987868       3.35294683      -3.99838968      -1.57447249
O        0.81005984       3.28642056       9.31732025      -2.63982832      -0.98048217       2.22706105
O        0.12416940       3.74560529       1.75354587      -2.35380925      -0.89061871       1.25276991
O        7.37447435       0.43307280       7.75598954      -3.87256456      -0.06250415       1.24417844
O        8.25028061       7.87188016       9.48184524      -1.78524288      -3.77802283       0.91212144
O        7.79421262       3.07216123       1.80982891       3.58902154       0.23302480      -1.48346649
O        2.37398880       2.93170373       0.36404793       0.78605608       1.27582234       2.87819415
O        5.38109627      10.11325616       1.36308546       2.04452689      -2.25259470       1.82224633
O       10.67154346       6.34658993       7.90239582      -0.93813927      -1.63591622       0.15890206
O        2.89327227       9.37741312       0.50721574       0.92452804      -0.48235979      -0.67863245
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.69128894 stress="0.02735703928079688 0.007171247146436953 -0.008327115585632693 0.007171247146436953 0.040419877664713465 -0.005230326551523227 -0.008327115585632693 -0.005230326551523227 0.03503411998483207" free_energy=-2699.69128894 pbc="T T T" config_type=melt 
Hf       0.49929029       7.65155830       3.58762632       1.85561287       1.58224503       3.21907834
Hf       9.26345674       0.52319061       3.75932036      -1.87284364       1.65052873       1.90279721
Hf       9.19480574       2.37464269       0.59527158      -3.62874659      -0.38692643       1.26001115
Hf       7.73427859       9.62365340       1.05611885      -1.56125628       2.36597833       1.78514573
Hf       3.61205658       9.81893965       2.91346451       1.23553013       3.55404080       1.06704235
Hf       6.39100793       5.56281106       6.01157149       2.56747849      -3.08846326      -0.08539990
Hf       1.00238397       8.77982743       0.51209666      -0.77542273       0.84861207      -2.64150456
Hf       6.13706379       4.81350453       9.56192197      -3.15795287       1.95068502      -0.84438494
Hf       6.85978500       6.55178341       1.31568590       0.92627340       3.07489213      -0.48415027
Hf       6.71494852       2.32455358       8.47281706       3.69154562      -1.61340706      -3.34110302
Hf       6.58800238       8.67742796       4.00017012       1.58914414       0.84553835      -2.26307116
Hf      10.31676320      10.89417776       9.87177683       0.20319929       4.86829463       2.23092901
Hf       1.39257847       4.10700721       4.73736281      -1.49994199       0.40033122       1.33621819
Hf       7.79612798      10.99563810       6.65246312      -1.78120938       5.22714566       1.05082408
Hf       0.73090058       1.49749699       1.64124494       0.05781332      -0.78808238       1.54152007
Hf      10.56494639       5.08015975       2.10018108       0.94499723      -2.32944958      -1.52243024
Hf       9.16679401       3.30637910       5.57794865       0.42873996       0.42309767       0.83003307
Hf       9.32338166       8.20700500       6.46068404       0.94909543      -0.23520640      -5.28485684
Hf       1.44194704       0.39092437       5.06184400       2.70993544      -1.18936216       1.56588725
Hf       3.76769367       6.27518862       3.60915356       1.01993255      -3.83320076       1.06592478
Hf       3.67490131       2.09702314       3.59702751       1.77484857      -0.36088121       2.41851167
Hf       3.90650161       7.39839223       0.13507553      -1.05233966       0.65246228      -5.14282744
Hf       2.95049999       6.24348402       7.42421846      -0.78386330      -1.63505943       0.62834795
Hf       2.74585466       9.09769361       8.17740947      -3.90142435      -0.21395218       0.88618843
Hf       5.92767849      10.09342391       9.65368512       1.32194227      -2.49917855       0.98823502
Hf       2.57800489       4.53295018       0.00558002       1.54115013      -0.61020646      -3.00546891
Hf       6.41120939       3.65847814       3.07765884       3.58191566      -5.43633859       0.69141815
Hf       4.29834011       0.50178312       6.67977397      -0.16124606      -4.72897171      -3.40627143
Hf       2.86037841       3.16101047       7.83540093      -2.50661710      -0.46127492      -0.42175474
Hf       9.05035580       7.63103573       9.58525716      -2.33057320       0.61320346       4.60279904
Hf       4.91749747       1.83483831       0.76451532       3.95942190      -3.08187214      -0.43625032
Hf      10.48078536       2.55909700       8.66441687      -0.40100715       0.81479657      -2.17434053
O        1.84081753       4.64454724       6.55616272       1.19142063      -2.11693474       1.26945023
O        0.17987296      10.96043579       0.81938439       3.20395893      -4.84108804      -0.73106596
O        7.86205301       4.71150925       5.04998553      -2.30010043       0.84915126       0.85566167
O        3.66068585       7.57266462       8.99906254      -0.55422752      -1.14653416      -1.79561121
O        4.40600816       5.34175300      10.49503959       0.65211162       0.68525500       0.78955895
O        5.83983769       2.95749509      10.10640901      -0.65232794      -1.64975807       1.28937683
O        2.81093730       9.06787349       1.08230375       1.15430711      -0.43291534       1.16111644
O       10.44082142       3.14895240       2.51055893       1.73247142      -1.70004330      -3.27379447
O        5.53874812       5.07429838       3.99727531      -1.48975928       7.41929738       2.30979025
O        1.66052482       2.17706743       4.16296502      -1.48798976       1.15035611      -0.77321111
O        2.11949417       6.48603454       0.47288202       0.72478076       1.32408713      -0.13653644
O        9.61290345       1.03538813       1.95826773       0.63330532       0.87917938       0.85022647
O        6.47769289      11.00627321       0.25021817      -2.45008489      -1.92875928      -2.11573068
O        7.02051704       1.96108546       1.45361602       0.50271149       2.83175188      -0.19440862
O        9.91054929       1.28056166       5.58828452       1.32178178       1.33071558       0.99361044
O        7.93495603       7.48197067       3.02634325      -0.95270665      -1.09551101       1.60913449
O       10.45709286       4.57960977       4.32270917       0.80034812       0.58942870       0.70791726
O        9.62399473       0.63162840       8.27800810       1.54125294       0.21627071      -1.10035601
O       10.97890238       1.79823590      10.59265222      -0.91434486       2.34754345       0.61857587
O        1.66873940       7.57416445       7.26613098       0.97325403       1.37036584       0.71844224
O        3.17650228       4.12829019       4.18663287       0.92967419       0.04812163      -2.59066046
O        9.01463410       0.20153837       0.07091658      -2.57079454      -1.70724511      -1.60961712
O        7.79995037       9.05009066       9.59336822      -0.77420253       0.60580742      -1.85788669
O        8.36963996       7.85791928       0.56505103       0.68208030       0.17240509      -0.26196991
O        7.30939104       4.22703611       7.73018874      -2.01744322       0.20930979       0.16255320
O        4.36160192      10.28023411       8.28071386       1.18979407       0.65193389       0.99241869
O        4.70036510       6.66785152       1.57166781       1.51643447      -2.28231729       4.32440784
O        4.57143274       2.00492199       7.80070856       1.22904962       1.74722149       2.14980399
O       10.11334924       4.21395116       7.55849881       0.32275751      -4.05750151      -0.47283466
O        7.18022387       6.19713777      10.17621029       2.69021038       1.98573336       1.29331158
O        2.20425477       4.73336571       9.10932238       1.18039142      -1.45728020      -0.30711705
O        4.51705329       3.16040145       1.96921618       0.52458052       1.63650976       3.33306320
O        3.24224503       6.40095327       5.43464899       3.10522876       0.70954867       2.73750116
O        2.30692349      10.40872584       6.65874313      -0.22767733       0.47170101       0.54106382
O        1.74506016       9.43868004       3.73007571      -1.35473831      -2.99128409      -0.85413582
O        2.98962122       1.70932780       5.95680051      -1.06819758       2.28240204       0.96523623
O        7.33125472       1.84592115       6.49201798       0.18694116      -1.29532934       1.31746940
O        1.56171447       9.26043709       9.77543833       1.71717397       0.25027184       0.95949790
O       10.82823219       7.21345440       1.26978239       2.01277124       1.78277169       3.28137372
O        6.16656290      10.25992969       5.77502696       0.65923515      -0.09684076       0.78424129
O        3.14870403       2.37738599       0.23079046      -1.55501040       1.17438238      -2.08907476
O        4.98152024       4.98631675       7.91425863      -1.38063232       1.54897402      -2.77419098
O        0.11972656       0.31764492       3.72820978      -0.89228957      -1.03665689      -2.23576693
O       10.44553406       9.13362712       9.60730544      -1.62283089      -6.35277129       1.23302230
O        9.03124353      10.04354962       5.54749397       0.81477734      -2.45034480       0.00867070
O        8.57379545       2.56671101       9.32737388      -0.52774720       0.61868979       2.50497797
O        3.76754671      10.97809121       4.68664625      -1.61164167       0.50309061      -0.84294128
O        7.58443923       7.33738478       6.08897767      -1.80886898      -0.60102887      -0.57959462
O        8.31896915       2.31020361       4.20441825      -1.27007929      -0.41122710      -3.21159609
O        7.53744120      10.27739084       3.23039522       2.06860084      -0.31807174      -0.92280015
O        1.66534942       6.00424117       3.84947704      -2.88606929       2.78474522      -3.17644947
O        5.47367670       8.27963333      10.38388683       0.50510022       2.09719052       0.85090676
O        4.84860010       0.30065172       2.60824898      -0.67609740       0.39609483      -2.15863720
O        4.45764586       8.03167285       3.95118653       1.54469057       3.18737972      -0.60730535
O        5.34522751       2.96416741       4.46426197      -1.71782684      -4.65075653       0.96333751
O        1.41013914       1.95560185       8.23655521       0.06999240       1.57073446      -0.13353352
O        9.29231718       4.75106478       0.85418006      -1.71675877      -1.04537358      -0.93513589
O        7.05239370       0.17459051       8.52899468      -1.19335084       1.00170359      -0.61661704
O        9.88152279       7.31742235       7.92526461       0.22496139      -1.51430660       1.24720387
O        6.60925126       4.70513217       1.52226236       0.52183421       1.77224907      -1.79941072
O        0.86764188       4.26833517       0.64077200      -2.41229149      -0.49073722       2.82780452
O        6.11342126       8.55627954       1.98633255       0.06553701       1.60808529      -0.21861031
O       11.00464709       7.87967732       5.43026002      -1.52056587      -0.35641351      -2.79245544
O        2.53171273       0.80742495       2.33290223      -1.53099736      -0.16344792      -0.49876800
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.07508056 stress="0.02950400895651367 0.006269975675330989 -0.010903857367034177 0.006269975675330989 0.01782963644528547 0.00604630377465061 -0.010903857367034177 0.00604630377465061 0.023031233486339987" free_energy=-2699.07508056 pbc="T T T" config_type=melt 
Hf       0.49376547       7.72775433       3.57225125      -3.95303185      -4.92836906       1.36644022
Hf       9.28346770       0.56545312       3.73725009      -0.28647355      -0.33315914       1.29862538
Hf       9.19039144       2.37686928       0.60793900      -2.86607719      -0.94973700       0.56833150
Hf       7.69477738       9.53134511       1.08563474      -1.44215051       3.35642125       0.61185037
Hf       3.62323173       9.79661757       2.88623552      -0.27730535       2.45125320       0.93937271
Hf       6.41999056       5.61211443       6.03261622       1.09928883      -1.82572128      -0.84024402
Hf       1.00786246       8.76558353       0.50150110      -1.91314161       0.25342135       3.08234511
Hf       6.09422136       4.85061287       9.54793632      -2.94225103       3.77377402      -3.33383649
Hf       6.92501626       6.57388023       1.29183055       0.76603415       6.14895066      -0.16644968
Hf       6.81785138       2.30554761       8.40015918       1.46949712      -0.22337550      -0.40137219
Hf       6.56693877       8.69536539       4.01743333      -0.45943210      -0.36129657       2.48558144
Hf      10.29076636      10.91162036       9.87433487       0.25232278      -3.44241323       7.24062805
Hf       1.35696884       4.10819259       4.78934729       0.44850137       3.26747470      -2.15633094
Hf       7.72714231      11.01662407       6.61919660       0.94051429      -0.48518802       0.37848173
Hf       0.80363011       1.51737155       1.63699159      -0.52461183      -2.14308916       1.46442646
Hf      10.58220783       5.09349917       2.06983458       0.65395312      -2.62210054      -2.27807113
Hf       9.16002339       3.30291626       5.55990448       1.35299114       0.92017105      -0.21680042
Hf       9.35089123       8.17664661       6.41269856      -0.81285705      -0.29852446      -6.06615752
Hf       1.44464203       0.37424240       5.08571744      -0.00430145       1.57918900      -3.21185834
Hf       3.77385382       6.20831014       3.58654557       0.94357829      -1.79779716       2.26668712
Hf       3.70030258       2.11957392       3.58383915      -0.73184882      -1.23676251       5.50969675
Hf       3.90362246       7.35952258       0.12073966      -0.48436608      -0.08209666       0.24097563
Hf       2.89547576       6.19561084       7.47457404      -1.01500451       0.63590423      -1.32593157
Hf       2.77258093       9.10006959       8.17042159      -7.36798477       1.83805093      -0.20061615
Hf       5.88073266      10.01812958       9.65213786       6.20837634      -0.78890919       3.63894475
Hf       2.55265327       4.54313611      11.07219968      -0.75814424       0.33377620      -2.40266907
Hf       6.37481047       3.58983381       3.06925821       1.28539277      -2.22683254       3.14522455
Hf       4.30046351       0.48469729       6.67168757      -0.35418632      -0.11379228      -2.19304256
Hf       2.88749876       3.23560936       7.85398582      -0.56586713      -2.24846275       0.05234018
Hf       9.00557858       7.59833136       9.59319938      -1.24876942      -0.75306087       2.70663324
Hf       4.93129285       1.91361003       0.76639158       2.77611425      -3.50771796      -0.61606610
Hf      10.49476068       2.57113453       8.71229005       1.02212970       2.26872962      -1.50453304
O        2.06519336       4.41845543       6.53253685       0.37159596       0.14444387       0.71355452
O        0.32607365      10.89858473       0.78400735       1.69215176      -4.05214424      -1.33291063
O        8.00185939       4.79278358       5.14283009      -2.38088363       0.44645890       0.39463130
O        3.47410502       7.67571332       8.89263786       3.46938629      -4.31344051       1.77054603
O        4.29500334       5.58715657      10.56439413       1.62947743      -1.94611223      -0.83826864
O        5.69232578       3.10737910      10.07438951      -0.11535971      -3.69758939       2.11814061
O        2.84046008       9.11939434       1.15039127       0.92406266      -1.23813753       0.74812773
O       10.72240264       3.13960097       2.52940851       0.97104554      -2.57961911      -3.84770482
O        5.57551591       5.23454892       4.10266700       0.74195194       3.07022504       0.66684342
O        1.75074814       2.33383780       4.30120460      -1.69677669      -2.30917669      -1.51971562
O        2.06955145       6.49841206       0.43769381       1.24327863       1.39636011      -0.11736268
O        9.67405818       1.00965275       1.93902207      -0.15438620       1.39980962      -0.31089284
O        6.37836928      11.07506450       0.31982863      -2.66279635      -3.10255383      -3.01912828
O        7.08738175       1.86785725       1.50655240      -1.19421765       4.34997816       0.11255190
O        9.97844921       1.36711111       5.74007945       0.98730569       0.52685469      -1.05587963
O        7.78361673       7.51390475       3.23948629       3.02694476      -3.33839004      -0.01299276
O       10.47464420       4.40376513       4.22772355       0.05007850       0.90499227       3.11879833
O        9.80333321       0.75531185       8.47248306       0.22119594       0.85309289      -5.80226895
O       10.92489758       1.70768568      10.67215081      -0.73361196       2.85674812       0.11783738
O        1.52539997       7.59961026       7.42029522       2.26119757       0.99246699      -0.03206202
O        3.33698862       4.23573886       3.99725143      -3.67637945      -0.16884457      -0.80079081
O        8.79998323       0.18413587      11.09942256       0.55821401      -1.62224762      -1.09392280
O        7.83921210       9.04573279       9.68984945      -2.97319827       2.48383295      -2.12303793
O        8.40524159       7.79369357       0.40562578       0.35007554       0.61325067       4.02870717
O        7.27481118       4.28682353       7.69207306      -2.08024924      -0.55559407       1.01943477
O        4.50575774      10.24522161       8.41625701      -3.11623394       1.38935895      -2.92862792
O        4.87761283       6.54930268       1.68891864      -2.03992471       0.29925828       0.44903195
O        4.76158303       2.15239181       7.87595768      -0.69286706      -1.57430007      -0.37556241
O       10.28661786       4.20652354       7.51299939      -0.71863677      -3.96111078      -0.68595592
O        7.24301217       6.19655641      10.05055527       1.78377092       1.17077075       1.51951777
O        2.15837192       4.80235704       8.95582391       1.55138159      -0.96487781       1.66885543
O        4.43967432       3.09834302       2.19287780       4.27420528       2.03216764      -1.81510341
O        3.39188423       6.51450778       5.51958454       0.44125712      -1.05590439       2.58109194
O        2.11904354      10.63069703       6.61609908       1.56181490      -1.78130103       2.89332370
O        1.38689060       9.19358348       3.67371759       5.68471051       4.52384835      -0.78039968
O        3.05403042       1.80284314       6.00402480       0.31527265      -0.32583253       1.82697542
O        7.24569560       1.70203069       6.57801417       0.07492803       2.58225647      -1.46673281
O        1.58650061       9.07838119       9.99340198       3.74517931       1.48657835      -5.39577048
O       10.92743662       7.13197081       1.53808350       0.58720152       1.62660898       2.03276796
O        6.25644357      10.06813550       5.83427489      -0.79314099       1.20152276       0.71077865
O        3.02807323       2.54962307       0.44049132       0.06460733       0.17958266      -1.71773343
O        4.86525275       5.23270487       7.92538468      -0.33850103       0.62880477      -1.30643675
O        0.16534505       0.17215444       3.42770157      -0.17598912       1.00598999       2.43953263
O       10.44204046       8.91629249       9.53052594      -0.33251798       1.04678623       2.17549925
O        9.13759535      10.00619847       5.59227252      -0.62546220       0.08644321       0.78681172
O        8.58375156       2.42409212       9.41452391      -1.00685523       2.41513585       2.22516278
O        3.78802319      10.89775190       4.64742961      -1.17282743       1.09844889       0.92711262
O        7.27684395       7.42192523       6.00628138       0.30281079      -0.38963342       0.13052905
O        8.26944319       2.23717763       4.06272305      -0.69766035       1.22229379      -0.40554510
O        7.50170117      10.22921042       3.25455035       3.05143104       1.84830752      -1.50203084
O        1.47777093       6.01464313       3.71559834       0.41241300       0.29586227      -0.95109997
O        5.42998122       8.24254298      10.40735930       0.73192353       1.99477577       0.25222950
O        4.57768620       0.28047793       2.28378502       3.02099672       0.90230772      -1.21409196
O        4.40295285       8.03645880       4.13132540       1.34622814       3.40679328      -2.67741013
O        5.27684619       3.05922701       4.68003869       0.74857563      -3.84482202      -1.63280397
O        1.44265236       2.12696055       8.47369532       0.15001033       0.60001659      -0.55372732
O        9.26033223       4.68840144       0.72444619       0.11202296      -1.30358598       1.03614701
O        7.16632686       0.23465350       8.50156765      -1.99918631      -1.00135510       0.71889340
O        9.77457440       7.30416690       7.90000940       0.30858349      -2.54151152       0.65440210
O        6.73755262       4.87269370       1.63335503      -0.16624994      -5.35521256       0.83889491
O        0.85542498       4.25946658       0.66154371      -1.36780416       0.29293270       1.47257281
O        6.23008618       8.44782254       2.12861489      -1.98062053       2.80337047      -4.73598606
O       10.96721207       8.00429580       5.40664715      -1.53563909      -1.05712277      -0.96844051
O        2.51973997       0.67389179       2.42057586      -3.55020035       1.44297297       0.78848736
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.56733034 stress="0.06310729257147328 0.015382317660891934 0.0013424899490332147 0.015382317660891934 0.04721435782918148 -0.011619514077483161 0.0013424899490332147 -0.011619514077483161 0.044557121607700347" free_energy=-2692.56733034 pbc="T T T" config_type=melt 
Hf       0.60534009       8.24084288       4.31390512      -4.46383463      -2.67466590       1.68841124
Hf       9.68622278       0.19910630       3.71838863      -0.79461313       5.13939892      10.08315078
Hf       8.43310103       2.72129189      10.94765973      -4.78448878       0.49749396      -2.85178327
Hf       6.15874652       9.86927545       0.17208579       0.66308342      -4.28658932      -0.21779750
Hf       3.73795041       0.69122332       3.41969503       4.34904387      -2.31510768      -2.61669289
Hf       6.90387345       3.31333022       7.33133702       4.32531665      -1.05389986       2.17994122
Hf       1.07353957       8.51979299       0.55571594       2.02340949      -1.59836222      -0.58966748
Hf       4.81059750       5.36164834       9.69536638       2.03812193      -2.21978580       0.67573626
Hf       6.83900885       5.02768078       1.24782796      -0.79878890      -0.50337043       0.01006955
Hf       7.93940187       0.20606174       9.42676559       1.27047034      -2.61593485      -3.82556164
Hf       6.71129919       9.15937028       3.88453785      -1.20043522      -1.02263479      -0.50451011
Hf      10.48138816       0.54559711       0.87413138      -2.56288446      -3.48584533      -2.15276148
Hf       1.63102525       5.65785299       2.84867133      -2.29569534       2.01525434      -1.74177458
Hf       9.73079395       9.58134613       6.58260130      -1.86171789       2.94282317       1.02260219
Hf       1.42520865       2.39756034       1.54330098       4.83050371       3.88031403      -0.22283294
Hf       9.78483152       5.92487043       1.52199456       3.71645939      -2.15532101      -2.23713416
Hf       9.97777033       3.82209955       4.40329007      -2.14737061       1.58619957       2.43144733
Hf       9.68865940       6.33027062       7.45245578      -0.55196505      -2.00160874       1.04487551
Hf       1.40126245       0.87040007       5.44479048       1.14102416      -1.48261685       2.00077933
Hf       5.61115686       5.84164653       6.00229360       0.83100347       2.42498403       1.92189178
Hf       4.02677942       3.92964452       3.95575733       3.13458220      -1.74492476      -1.34998486
Hf       4.27159152       7.31801793       0.99450294       0.06460879       2.64242258      -1.73498803
Hf       2.09852219       6.50076494       6.97148991      -2.46918575      -1.12741273      -2.31061963
Hf       1.31459237       0.35776292       9.14095400       0.95325395      -1.60514233       3.53555084
Hf       3.87150044       8.84517842       8.69186534       1.76709091       1.83088077       0.44784034
Hf       1.08922532       5.30844094      10.02057610       0.84435869      -0.73145517       0.82063199
Hf       7.02733009       2.74179558       3.87286987       0.17306718      -2.48475705       0.62450065
Hf       5.95309264      11.01451089       6.16322502      -0.69275913      -0.67854312       4.02321475
Hf       3.19257711       3.17194380       8.00011320      -0.75717866       1.02615087       2.12334405
Hf       7.33390672       7.23459510       8.74131811       1.11903775      -0.39525965       3.07858900
Hf       4.73839447       1.61476881      11.10174645       1.31032492       3.89085188       1.93412402
Hf      10.94209871       2.75546511       7.20550796      -5.27356219       0.95255269      -1.72937727
O        0.31010922       5.98451556       8.13534934       3.42674749      -1.50035670       2.52439113
O        9.78062126      10.27047593       2.39576317       1.55412546      -3.72803178      -8.01148992
O        7.98723451       2.86443027       5.49452460      -0.10292513       0.99845981       0.49475180
O        5.39939047       6.78744479       8.58953684      -1.41507248       0.53823707      -3.57238206
O        3.03312553       7.01813439      10.36437870      -1.66262166      -0.70178381      -2.32907665
O        3.86308693       3.79597075      10.35058143      -0.30695973      -1.24770774      -1.23493146
O        2.80426820       9.05390805       1.44635934      -1.77702404      -0.76652422      -1.08690098
O        8.75450091       4.40759362       0.47225279       0.98725356       2.80720632       1.04259993
O        6.49530344       4.69836177       4.81913309      -4.69007402       0.73602918       2.74068605
O       10.73469763       4.74599337       2.82508134       2.27511718      -0.40015771       0.63174287
O       10.90233125       6.40656339      11.08622842       3.43671866       1.61312632      -0.86957308
O        1.34205240       1.14051536       0.11853507      -3.84672655      -0.84773264       0.83947478
O        6.27811720       0.87584003      10.10847643      -0.45677390      -2.57772767      -0.17759316
O        9.12865812       2.12411251       1.48271050       1.49138377      -2.95249904       1.35880884
O        0.20222081      10.23693117       5.46258541      -0.42438375      -0.35472596      -3.69571582
O        0.16049168       4.48388218       5.55818450      -0.22873897       1.45831325       0.92276312
O        7.60154450       4.29996568       3.04015718       3.79460684       0.61797880      -3.15487550
O       10.12261091       0.55974792       7.31316522       1.76867306       0.13312784       0.75981605
O        0.65151229       3.21002227       8.81344328       2.39787448       0.70667846       2.74747368
O        3.42153097       7.82677949       7.14482295      -1.87933354      -2.38020848      -1.03468678
O        2.62008324       4.05658044       2.74968627      -0.99084936      -1.42227054       0.41435425
O        5.62870287       0.12273488       1.32128713      -2.91296233       2.90450448       0.85479983
O        6.51774714       8.87040431       9.23895395       0.89232695       2.57499146      -0.34129001
O        8.94511450       6.20520585       9.62038128      -1.36033334       1.08369919      -4.48421683
O        7.88976361       2.11862923       8.76176159      -0.41137940       0.49761442      -0.43747274
O        4.42447275      10.30677655       7.29105396       2.23892041       0.65342930       0.18407994
O        2.69832647       6.25500050       1.21954666      -1.21156503      -0.97181545       4.48924937
O        5.70764231       1.84952972       6.12198684       0.26347561      -0.96696282       0.33899741
O       10.48567473       2.25383116       5.25730763       2.22803665      -5.25499631      -1.80383531
O        6.61460580       4.36458659       9.08520901      -1.11960465       1.22939265      -0.41272495
O        2.76458150       5.19667849       8.61045339      -0.41517708      -0.48464171      -2.45103550
O        6.23317548       3.14701638       0.30101849       2.76953736       0.18145908       0.93810195
O        3.55998725       4.90418604       5.72060664       1.37455315       1.86446506      -1.32229029
O        1.60903395       0.16053111       7.40066513       1.26294554       2.11082919      -4.42739176
O        5.40341124      10.63365882       4.26984288       0.82001254       0.82659500      -0.39538141
O        3.33789065       1.45171821       9.79553515      -1.89906856      -1.09201628      -4.01355269
O        7.84080712      10.57781386       7.52995893      -1.34826863       0.05552190      -1.43986266
O        2.06416392       9.67346327       9.23924863       0.63756613      -0.26268132       1.31938425
O        0.65525770       7.49653313       2.35782932      -0.29075022       0.97908664      -0.52459862
O        8.60166811       9.73340630       4.79559975      -0.56830991      -0.80328848       1.22493777
O        1.16973313       4.09591848       0.55583068      -1.00233856      -0.71125598      -0.53429458
O        4.87552608       3.92798441       7.43408949      -0.06284922      -0.10075931       0.16302662
O        2.82057952      10.55759819       4.63919504      -2.28959087       1.85815445      -1.00926017
O       10.80436341       9.76781011      10.80771373       2.73741339       1.49603105       2.56910881
O        9.23095974       8.19276643       7.91437015      -1.42369973       0.05181676      -0.98658925
O        9.56900727       1.11461237      10.29617921       1.31656040      -0.28152797       0.73133868
O        2.79735063       1.98037422       4.36759236       0.32065512       1.90366598      -0.35884973
O        5.66256630       8.35027978       5.44894309       2.63668358      -1.57937990      -2.48052054
O        7.96577415       0.82842358       4.12873360      -1.57348484       1.32642860      -2.15998824
O        9.84792494       7.44334550       4.12468973       4.19702139       1.43366684       1.36882023
O        1.85223881       6.54265802       4.63857080      -0.47014880       1.66206466      -0.36951240
O        6.17656833       6.53835957       0.07994644      -2.78677840      -1.65639409      -0.50511732
O        3.42338246       1.82572592       1.56328206      -2.78189835      -1.71873301       1.32619733
O        4.65268329       8.50801338      10.45914173       0.16351420       2.36791456       3.20889540
O        5.27691339       2.55372358       2.93714746      -2.09372341      -0.74980644       4.09642449
O        1.83738812       2.71466167       6.41705421       0.49805486      -1.02876250       2.55570757
O        8.39973532       6.88956247       1.65742285      -5.85227719       1.95617649       0.96590219
O        8.03544947       9.85617062       0.04054653       0.39787626       2.78308680      -1.15582667
O        7.51906713       6.12188321       6.99193306      -1.47353258       0.25540442      -1.22307623
O        5.14575822       4.88285418       2.13075939      -1.66673452       2.15307922       1.99582049
O        9.13516439       3.92066153       7.14506865       2.53990151       1.40377465       1.21456788
O        6.07423128       8.68654679       1.95067772      -0.74613035      -0.35638756       1.86198504
O        0.24869502       7.77580212       6.62166788       0.98221861       0.43787904      -2.43830947
O        0.16035817       1.51632390       2.82552808       0.23203386      -1.40684271      -1.00319997
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.45541357 stress="0.02795658416712805 0.002362514457432283 0.020834573527438158 0.002362514457432283 0.04354883467539361 -0.0038900891256844886 0.020834573527438158 -0.0038900891256844886 0.02641552708394133" free_energy=-2695.45541357 pbc="T T T" config_type=melt 
Hf      10.87282214       8.18537835       3.83728391      -3.35923018      -2.88378809       2.90468021
Hf       9.00503687       0.20696555       3.59496920       3.43680233      -1.35253395       4.25788655
Hf       8.57083822       2.55455197      11.05840252       0.83498480      -1.27187495      -1.23284508
Hf       6.30827398      10.19470687       0.67435630       2.46348024       0.06179204      -6.47455105
Hf       3.41497416       0.24215710       2.60273694       1.69950743      -0.47889023       2.86725249
Hf       6.88612473       4.02447009       7.47493714       2.64987380      -3.47883346       0.36606497
Hf       1.45405076       8.07386516      10.73994654       7.34770372       0.97313460      -0.65153529
Hf       4.55559560       5.70981959      10.06553892      -0.39555713       7.93793419      -0.27702555
Hf       6.75904408       5.04599098       1.47463142       1.73102746       0.94078873      -0.00557801
Hf       8.58768513       0.12858626       8.80924791       1.21604777       0.61170527       3.02253993
Hf       7.06688606       8.38262594       3.72912281       1.45537850      -0.27589663       0.33061292
Hf      10.75187310      10.86851902       1.20750747      -2.38781578       1.61827565      -0.49704765
Hf       1.57366969       5.93396216       2.39909538      -1.33932065      -1.94558338       2.09744516
Hf      10.84039023      10.04598392       7.11864450      -3.24432297      -4.88024932      -5.04791731
Hf       1.04482186       2.66803851       1.33352992      -2.39973091       3.15470303       2.68189208
Hf       9.75150779       6.08315629       0.73432621      -0.31115185      -2.96909900       1.34545156
Hf       9.94077039       3.70963612       4.07011979       3.47988284      -2.05617740       3.33552831
Hf       9.55927519       6.26385975       7.21167189       0.33791863       1.90006304      -3.42037229
Hf       2.25246573       0.09529219       5.17211039       1.29690276      -1.18887779      -2.32607664
Hf       4.62597902       6.21863335       6.13726028      -1.69286183       2.28855838       2.10637600
Hf       3.35835924       3.23859125       4.26844469      -3.31034797       2.09355154       2.15744213
Hf       4.19995319       7.33156661       2.58175775       1.53327040       3.05278981      -2.38850466
Hf       1.40090712       7.05220598       5.97557766       1.18539491      -1.41939125       1.53687881
Hf       1.05445219       0.23207181       9.47422757      -3.67188800       5.43975014       0.71576416
Hf       3.95275045       9.15625321       8.41378195      -2.30077909      -5.83001846       5.93463435
Hf       0.90182088       5.23798977       9.18631136      -2.36384021      -2.05069704      -0.07588873
Hf       6.73304057       3.00355022       4.19023700      -2.12760106      -0.80770849       2.24998685
Hf       6.23835208       0.12351240       6.38443114      -2.68332707      -2.27868483      -4.41223732
Hf       3.61794561       3.02543644       8.45944676      -3.80696630       4.67548100      -3.88128918
Hf       7.62561188       7.44772026       9.59419250      -2.70801341      -1.95526111      -2.78436277
Hf       4.75076055       2.23830081       0.24850875       4.85998559      -2.41728396      -5.01713091
Hf       0.37118532       2.26133365       7.14189360      -0.64293472       6.35882756      -4.35655966
O        0.47427522       6.37741293       7.65221497       0.75733723       0.29604912       2.96317288
O       10.54788466       9.86030679       3.17360103       1.26745382       3.73843681      -2.82309112
O        8.95680303       4.29178920       5.82539598      -1.53514038      -1.41716662      -1.21234067
O        5.34697970       7.12430383       8.73188316       0.06232754       0.73032086      -2.21589402
O        3.10447208       7.31222632       9.67745038      -2.06678614       1.27533805       1.33634706
O        4.68743221       3.86221245      10.06023170       1.22903502      -3.11280420       1.23627214
O        2.50217652       9.82697640       3.45470841      -0.32919164       1.46277044      -3.27781816
O        8.84732704       4.31266176       1.13497977      -2.34641491      -1.78350275      -2.70432084
O        4.96294646       4.85529131       5.06531683       1.65299627      -5.10912822      -1.63175120
O       10.76454841       4.75801601       2.66574483       0.58521619       1.66152475       0.38983410
O        0.45953283       6.63063743      10.69727062      -3.16890900      -3.80469210      -1.17189414
O        1.13371042       1.06973018       0.21866008       1.00704138      -3.20267327      -0.05582660
O        7.14910841       0.66519149      10.37285275       2.45483520       0.38009537       0.15718097
O       10.16555786       1.91066601       1.46697132      -0.51282682      -1.35335042      -2.08786841
O        9.92109431      10.61177382       5.61306344      -2.36439048       1.45311876      -2.30880315
O        0.60692190       3.37943429       5.56592024      -1.12757641       0.13959930      -1.78090067
O        6.58580290       4.71871151       3.41012112       1.50083144      -0.82504459      -2.19263962
O        9.88581402       9.70090530       8.76131274      -1.39334800       2.26512364       2.88708695
O        1.67612959       2.06180105       8.38855362       4.19303823      -0.79183598       3.54119814
O        2.97800167       7.76423244       6.81215396       2.76385533       1.82414055       1.56452799
O        1.95945311       3.94729838       2.86443138       0.88681659       0.14156713      -1.07993864
O        5.16316450       0.45834689       1.40110339      -1.96849758       1.11544563       0.20819720
O        7.68621080       8.88804728      10.76501215       0.00120085       0.33701573       0.70523800
O        9.16480734       6.15849494       9.56707880       0.60466370       1.54045495       1.77196436
O        8.07626713       3.00996740       8.90341014      -1.57630598       0.22972698       0.76298033
O        5.03734587       9.82199429       7.25905224       3.44083067       4.20920458      -6.36710052
O        2.58809085       7.22825300       1.14070274      -1.00195347       0.81296536       1.51396563
O        6.51496396       2.16328283       6.15926368       0.16295315       0.58109806       0.26858499
O       10.51083174       0.95089411       7.92085375      -5.59875071      -4.76368798       3.06039301
O        6.50738484       6.04918945      10.38090538       2.34629465      -1.67929030       1.59383486
O        2.77317629       4.86356420       9.05976331      -0.41612995      -1.41007349      -0.06497278
O        6.51736160       2.81624097       0.91398336       2.17043986       2.54265815       0.91779621
O        2.88528317       5.59611168       5.75544030      -1.99727816      -0.78268102      -0.36292173
O        1.12159225       0.13243774       6.73722361       4.45607059       2.46350197       0.09839593
O        6.78602860      10.24415697       4.52686311       2.30958293       0.17520446       0.38056862
O        3.87886331       1.66998276       9.48560210       2.50157712      -6.08484984       4.71913264
O        7.55675273      10.39694090       7.32328328       1.56190187       1.46818011       1.86749790
O        1.91059659       9.82405771       8.99903310       2.73005806      -2.68589793      -1.03846603
O       10.83331937       7.25132749       1.91307121       1.60142885       0.79789555       1.10529480
O        8.67333599       7.49068597       4.35248209      -0.81005256       3.10387186      -1.86822679
O        0.22216024       4.14886041       0.30762616       2.20539137       0.33395235      -1.14414555
O        4.83352726       4.20790897       7.46589617       2.84460872       1.03224001       0.14068717
O        1.97201646       1.51590315       3.36324683       3.00804105      -2.31507769       0.15011127
O        0.36825296       9.63175647      10.86167443      -1.86529911       3.48088125       2.52987912
O        9.33943617       8.27213573       6.92132294       0.64679486      -3.42744777       1.56559411
O        9.98683040       1.19944839      10.30421274      -2.11213927      -1.90955563      -0.56109534
O        4.29765257      10.76651298       4.57473752      -1.82960058       2.11622562      -0.17632784
O        5.48619295       7.35409973       4.22032092      -0.28855140       0.45209526       0.86784597
O        8.42253446       1.91629391       4.02669567      -5.14648478       3.91007195      -0.11020451
O       10.56887174       6.31255611       5.51685767       1.41879487       1.04969580      -1.66006908
O        1.52513639       7.25339680       4.02367924       0.79047770      -2.43430147      -4.79650325
O        5.02107399       6.05133828       1.12451050       0.14738438       0.12907352      -0.35968532
O        3.19932730       2.26280304       1.02757175      -5.11662638       0.54147056       3.55814332
O        5.26213112       9.99249528       9.68216980      -1.08003980      -0.89793892       3.02358646
O        4.85974448       2.24720438       3.79032875       2.18537860       0.10261646      -1.79888701
O        3.11404498       1.76456385       5.74050808      -0.06896551       1.96046981       0.59242086
O        8.14021859       6.43604285       1.94978880      -1.02428491       1.14709007      -1.95012925
O        8.71978965      10.37626627       1.86731887      -1.16835753       1.53548848      -1.40400111
O        7.62759078       5.70095567       7.42672562      -1.46336057       1.70358677       0.69099172
O        3.66972027       5.73628172       3.03669345      -3.41143530      -3.20999793       1.79322831
O       10.87717179       3.81718242       8.38818874       1.20662618       1.16414229       0.08592041
O        5.59536993       8.97221309       1.88642247       0.10446671      -2.39382681       2.22013459
O        0.96969392       9.06715084       5.43082750      -1.37578639      -0.67106193       1.30508737
O       10.55584911       1.80759532       3.61573135       0.57626067      -0.90502712       1.57121355
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.84458969 stress="0.046980732175716945 0.01089644887046401 -0.007189249549933266 0.01089644887046401 0.07523817797304362 0.010659584210804632 -0.007189249549933266 0.010659584210804632 0.045271771562727325" free_energy=-2681.84458969 pbc="T T T" config_type=melt 
Hf       0.09935860       8.05948742       4.07681599      -4.95624092       1.95108905      -4.15088636
Hf       8.00856370      10.94899506       4.57105098      -0.62822850      -1.61697425      -1.25229600
Hf       8.46094304       2.74660108      10.56859617       1.05893008      -2.13020438       1.82216550
Hf       7.49693899       9.56163129       0.78652284      -0.68876528       2.73560790       0.60715288
Hf       4.76310563       0.70940756       3.72251447      -0.80763879      -7.70965701      -1.19165570
Hf       7.00976453       3.56240933       7.08359946       0.05919734       1.56442479      -2.12749098
Hf       1.86962932       9.10462739       0.22871616       3.15665700      -0.07757248       3.54143151
Hf       4.95800856       6.92082377      10.11485584      -2.99999870      -2.98478676       5.02161068
Hf       6.83605328       4.95467523       0.69480101      -1.43575286       3.01349134       5.84217053
Hf       7.89103085       0.62956398       8.61901575       1.38171610      -0.26159268      -1.85312827
Hf       7.28481839       7.68522091       4.23327536       1.59145215       2.20461748       0.48841325
Hf      10.49128307      11.06366931       1.71366734      -2.38801862       1.21570457      -0.88536229
Hf       0.93068310       6.16334931       1.51829846       6.90570990      -3.82209646      -0.82195120
Hf       9.94776615       9.32158238       6.64598696      -0.65802545       3.16722679      -1.40616412
Hf       1.72747850       2.85003065       0.38963647      -0.16003815      -6.47790211       2.70536752
Hf       9.34334575       6.64524410       0.06156271      -1.12799133       0.37917958       2.41938758
Hf       9.65461292       2.76865269       3.29289884       0.38544513       0.59887949       0.82634261
Hf      10.19512829       5.63708406       7.14443953      -3.19690476       2.62627582      -2.62135303
Hf       2.66131132      10.22627785       5.95745007       0.59234094       1.51563292      -2.57912438
Hf       5.28389250       6.32605980       6.69442029      -1.43472322      -2.87759246      -1.31968191
Hf       2.07473883       3.14392652       3.97793768      -1.38129897       4.03152932       0.82499626
Hf       4.21615898       6.41468733       2.83399013      -2.81761693       1.87309520      -1.84877448
Hf       2.01826708       6.79032060       5.54686551       3.90126541      -4.15516036       4.10324620
Hf      10.82881266      11.04490993       9.33868709       1.86561382       2.37111701      -0.76964505
Hf       4.29640543       9.71988550       9.69024687      -1.62112831       4.96479302      -0.32582814
Hf       1.18176043       5.90725677       8.99526325       6.09740199       0.96531263       0.98684859
Hf       6.34626426       3.77602487       3.67174648       1.25338798      -3.95084122       5.03281594
Hf       5.54079410       0.35097331       7.33855138      -5.91254182       4.12874016      -3.11020231
Hf       3.68705579       3.39237696       8.62510915      -1.98511863       1.08871097       1.24979681
Hf       7.63734451       8.08713105       8.71854040      -0.81936565       0.51640525      -3.14055466
Hf       5.34790294       1.57148009       0.36488320      -1.19715256      -2.01326274       0.97340750
Hf       0.57055264       1.96582354       6.74158615      -3.40681484      -0.25644510      -3.35282441
O        0.78782740       7.13617985       7.50917822      -1.34395564      -1.20388989      -1.31824263
O        0.53071743       9.80299410       2.35606691       1.63989837      -1.75851346       0.60793350
O        8.57425374       4.18281804       4.81651485      -0.77192444      -2.42028341      -1.69590727
O        5.48024783       7.73356005       8.41403420       1.46692798      -1.84902390      -1.34796317
O        3.11605086       8.33925180      10.04976854       1.23177718      -3.45210907       0.04965737
O        3.92458544       5.05582924      10.31086062       3.15105852       2.57240946      -1.58685112
O        3.21058108      10.26064534       3.81098039       0.80120295       1.42393673       2.80498782
O        8.75566286       4.57999420       0.19022061       0.57253789       0.86200075      -1.62439243
O        5.92631028       4.49609175       5.52300150       0.00321327      -1.70711254       0.26175753
O        7.21604554       2.51090515       2.41751799       0.72074203       1.12623629      -0.89817733
O        1.01841293       6.96071952      10.69498760      -1.19994261       0.00913258       1.67417501
O        0.72088216       1.16727028      10.65340176      -0.08954130       0.88499775       0.82651661
O        7.06172812       0.51066548      10.78609575       0.47130472      -0.91864983      -0.95430798
O        9.98453362       2.17984728       1.19980272      -3.11748844      -1.60841241       0.99480336
O        8.83735460      11.04639488       6.27079310       1.63728619      -2.31382372       0.82001966
O        0.34035342       3.29862225       4.89203422       1.11940357      -1.99050967       3.18065810
O        5.70785413       5.19570615       2.86645115       1.54376820      -1.12388063      -4.86626709
O        9.09783689      10.20728588       8.44476934       0.59398987      -3.93126318       0.82153791
O        2.01060231       3.67291619      10.01194999       1.93268727       2.63306830      -7.62683511
O        3.71674907       7.81573197       5.97056312      -1.92746797      -1.68179123      -1.02608304
O        0.26174720       3.44880017       2.63523450       2.90569405      -2.05196710       4.00064862
O        5.06893640      10.92954280       1.59768087       1.90764505       3.62882057       0.40652459
O        8.45032682       8.41861477      10.41861330      -0.36390430      -1.45731587       0.89193458
O        9.80546905       6.73840666       9.24460206      -0.17171168      -2.33245027      -2.19728364
O        7.29790222       2.51448984       8.80427302       1.96569172       1.75489981       1.49592408
O        3.39965163       9.90444400       7.99798858       1.06571499       1.59690652      -2.57602295
O        2.80935961       7.62358723       1.71990692      -2.90093070       0.23235407      -1.61413021
O        6.98436460       1.47661332       6.65971158      -0.78804857       1.41802422       4.06562993
O        9.69926296       2.37770466       7.54342686       1.23727164      -0.30188167       0.16545525
O        6.85189620       6.39307580      10.60109428       0.58680374       0.94281052      -3.57454721
O        3.08908512       5.65806937       7.62084059      -0.81942262       0.97164238       1.43428357
O        6.49696666       3.33258588      10.82524197      -0.04526416      -1.77156772       1.54303575
O        2.62729171       4.86189121       5.31018836      -1.21227261       0.37033348      -2.40951686
O        0.36890097      10.48238550       7.57742258       0.40259728       0.91860346      -1.08777887
O        6.62370576       9.14016904       5.24084303       1.07570712      -0.37466350      -2.17002756
O        4.76050839       1.72515783       9.03737848       0.08119891      -0.87531186      -0.24306658
O        6.47991837      10.04249309       7.91336704       2.80964740      -2.35401353       3.33999355
O        2.96183186      10.89904247      10.69363261       1.49821597      -3.82776538       0.27946801
O       10.40396910       6.81390704       1.91916650      -2.18357354       1.93258942      -0.91329795
O        9.35302629       8.92498202       4.54620430       1.33098010      -0.12386306       0.27436323
O        0.54551613       4.15525872       0.82243447      -1.53021128       7.85056079      -1.93270344
O        5.14025184       4.27794695       7.67254260       1.34900023      -0.37875293       0.85218013
O        1.52620903       0.76706502       5.36811939       0.21792150       0.71167986       0.73487766
O        0.45131236       9.78135757      10.38905154      -0.51373278      -3.39022680       1.15284097
O        8.48368642       8.02221213       6.74043554      -0.27999787      -0.29591331       3.82621910
O        9.31769857       0.99121815       9.90818464      -1.63049267       2.71274841       0.99187921
O        4.41705357       0.15804816       5.80778043      -1.17452395       0.18360147       0.50554370
O        5.76542340       6.59050788       4.48327049      -0.61471930       2.71084669       2.82952614
O        6.40951640       0.93842495       4.74903202       0.73139297      -0.66503901      -4.20118794
O       10.26271431       6.68716439       5.36105120       3.00491850      -0.56859814       1.07205257
O        1.43847187       6.59710978       3.46555911      -0.40008500       1.40385852       3.62337816
O        5.24227166       7.18794739       1.41182358       0.60011504      -0.84967893      -1.84040442
O        3.67813178       2.29103770       0.87515837      -0.06598711       0.33088050      -0.29611512
O        5.91774559       9.00211663      10.65977907       0.50225275      -0.86612839      -0.94641603
O        4.40426796       2.47771471       3.62535813      -1.74850691       3.86437203       0.60043381
O        2.20870906       2.20140284       7.43678536       3.41617790       2.34409802       2.60698922
O        7.97614523       6.17973905       2.05622758      -0.34249040       0.64142127      -1.87027545
O        9.53693279       9.64952052       0.83474868      -0.64158568       2.08334092       0.16054317
O        7.34896534       5.70665320       7.21203810       0.13350674       0.26962393       1.44005906
O        3.37410897       4.78430076       2.27670361      -2.89962030      -0.30698816       0.84116909
O        0.39204877       4.53736037       7.97502049      -1.86329550      -0.85304256      -1.18733747
O        7.98638346       9.97885530       2.68617321      -1.95253500      -0.58431592      -0.23842710
O        0.92137655       9.21192723       5.34608622       0.01751352      -2.81292645       0.51087901
O        9.70676001       0.80340974       3.98020058       0.24171365       2.03812955      -3.13254317
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.58299977 stress="0.01969457850673438 0.0073719343215122276 -0.007448256244084623 0.0073719343215122276 0.054420758921362486 0.006445435887613721 -0.007448256244084623 0.006445435887613721 0.02767262284595184" free_energy=-2687.58299977 pbc="T T T" config_type=melt 
Hf       0.02154156       8.05478577       4.03586838      -2.78562277       3.30703726      -2.88114058
Hf       8.04067239      10.96594483       4.54807912       3.29778838      -2.87895778       1.93630282
Hf       8.45512987       2.77618128      10.51542676       1.33891337      -0.42603281       3.63559882
Hf       7.55082527       9.59839942       0.90159973      -0.35808484       1.19748612      -1.89173937
Hf       4.78434907       0.65898079       3.74366005      -2.38628536      -1.87242590       1.71503471
Hf       7.01468866       3.54848999       7.05292741      -0.41544482       2.50872491      -1.36348073
Hf       1.86409595       9.13208064       0.26068911       1.67087719      -4.59597318       4.20036635
Hf       4.95064203       6.94891625      10.16732182      -5.82472407      -2.16888709       1.90686455
Hf       6.74144831       4.94113521       0.72018784      -1.49860480       4.93646399       3.87628728
Hf       7.96105906       0.66972774       8.60216917       0.93679724      -5.25170370      -4.31220378
Hf       7.28882704       7.66509777       4.20720753       6.27552336       2.67481574      -1.91658503
Hf      10.55647934      11.05712828       1.69499649      -0.06563941       2.33232500       2.06224049
Hf       0.94115870       6.12381956       1.43781332       4.49668799       0.04280113       2.34667931
Hf       9.97320208       9.27179572       6.59755207      -0.59358991       3.41725288      -0.24365919
Hf       1.76196739       2.86660987       0.37618908      -3.03333329       0.03289122      -1.18498480
Hf       9.24877877       6.71173837       0.05300846       0.03399356      -0.55472628       3.04040808
Hf       9.59109998       2.76251152       3.30457526       1.20514957      -0.89417837      -0.00795845
Hf      10.26732688       5.61081786       7.09632709      -6.00313979       4.18756773      -2.36687101
Hf       2.61719143      10.23937824       5.99102915      -0.77689323      -1.35558983      -2.22345398
Hf       5.25360276       6.33148265       6.71953410      -3.59314919      -1.01350227      -0.44512130
Hf       2.06496977       3.19189190       3.92216247       1.05560120       3.82609920       1.08844139
Hf       4.22236535       6.33953473       2.78968076      -2.82034539       4.14314847      -2.00638265
Hf       2.03328660       6.68432356       5.57566586       3.84782763      -0.72089499       5.19853330
Hf      10.79939418      11.07280892       9.37422052       3.44905565      -1.13409835      -0.14533099
Hf       4.26455055       9.68734162       9.73768031       3.02528892       2.80746410       0.94099116
Hf       1.22470571       5.91789099       8.95942837       5.55000446       2.03321287       1.41502112
Hf       6.31621843       3.78725733       3.65275495       0.30507588      -2.64658703       5.53582315
Hf       5.46930361       0.39742452       7.24822609      -0.46976187      -1.09476687       5.20773451
Hf       3.67870992       3.36390494       8.65370957      -5.71606850       1.05700747       1.58405977
Hf       7.69462443       8.16453922       8.71700303      -2.41376724       2.00623295      -2.89978232
Hf       5.33084866       1.53385103       0.48648724       3.43802803      -2.10763177      -0.37906408
Hf       0.56291908       1.93333775       6.70154812      -1.32144413      -0.61800508      -1.98263662
O        0.90526261       7.27868633       7.43269285      -2.21863760      -2.65865772       0.49876792
O        0.62233373       9.74455579       2.30563092       1.21075079      -0.48925620      -0.14325182
O        8.51670802       3.88899892       4.53159675      -1.88008816      -0.32006231      -0.39321074
O        5.44697764       7.80789970       8.36563386       1.52673416      -2.69724746      -0.81137421
O        3.26651079       8.18960227      10.08390810      -1.06286431      -1.63303325       0.67099479
O        4.06230308       5.09451605      10.01723788       1.53384067       1.41506975       0.69022134
O        3.07324509      10.14939805       3.98758278       2.72211698       1.98805265       1.70369959
O        8.63057321       4.63125325       0.36832227       0.91511073      -0.23665427      -3.04829230
O        5.77819435       4.33591131       5.64510960       1.44202516      -0.32774738      -0.71795005
O        7.18713444       2.66613159       2.42084588       0.31002356      -0.19779481      -1.87151428
O        1.19762100       6.88529445      10.78820582      -1.53624132       0.81194720      -1.96520269
O        0.97661993       1.18407077      10.39830900      -0.22697355       1.70238161       2.35588589
O        7.16331798       0.49577702      10.68841903      -1.11424278      -0.35496482       0.61883074
O        9.89366306       2.24207199       1.42234194      -1.83040157      -2.10418393      -2.05771599
O        9.23077380       0.20598799       6.31972282      -1.39285620      -3.81243671      -0.73387065
O        0.56392697       3.35757795       5.06222443      -1.17965197      -2.04979982       4.04579929
O        5.79497006       5.25002751       2.74475070       1.48920458      -2.44981694      -3.04759392
O        9.17330250      10.01425555       8.54263034      -0.65264207      -1.72139654      -0.25159516
O        1.78543241       3.78729743       9.90463405       2.14148511       0.40882233      -1.47402032
O        3.80654387       7.67560824       5.82474320      -0.41804706      -1.78399408       0.14282475
O        0.38060349       3.31627756       2.79857611       3.53286381      -0.71108856      -0.40027600
O        5.17722579       0.03333716       1.97514564       1.20848556       2.20168167      -1.93773023
O        8.52096893       8.48183570      10.40118925       0.43441219      -1.52769706       3.29027651
O        9.89609335       6.68398601       9.30129451      -0.05112038      -2.16849095      -1.71453277
O        7.59788528       2.47495764       8.80791413      -1.82995843       4.73556968       0.72043141
O        3.50096980       9.94058134       8.12253730      -0.43304141       1.73850590      -3.88127329
O        2.63449308       7.36823122       1.66183738      -0.23982040       0.64491995      -0.24708567
O        6.84577836       1.53016427       6.69817492       0.74053143       1.66116802       2.37374011
O        9.63713311       2.35502559       7.48621469       1.68295848       0.62910200      -0.02604796
O        6.64814090       6.56341618      10.59346695       7.11286365      -3.34703802      -1.14034136
O        3.00982101       5.77049903       7.55989523      -0.94743466       0.50702090       1.07529803
O        6.52222342       3.21449399      10.89460629      -0.69794759      -1.46699774       0.87708325
O        2.66504029       4.89986349       5.12498096      -0.54324717      -0.91516585      -1.94634066
O        0.32939487      10.65393047       7.64777246       0.96163352       0.25027314      -1.69013571
O        6.90753367       9.15598852       5.15438433      -1.43958675       2.11100703       0.08967915
O        4.46309359       1.69873923       9.05808821       2.80958664      -2.79017747       0.48008446
O        6.62489625      10.01805483       7.96143238       0.06846493       1.73458983       1.30221751
O        3.04803576      10.54264575      11.03268925       1.51818734       0.91729505      -0.20044850
O       10.35441192       6.72411723       2.02890318      -1.01785266       2.27393641      -1.15406920
O        9.35123000       9.15765841       4.52029676       2.26395644      -1.28811487       1.85436930
O        0.35586078       4.54884242       0.65752883       0.79866708      -2.31197020      -1.10911492
O        4.93393963       4.28182243       7.78774112       6.14853924       1.44400615      -2.32070111
O        1.55476147       0.59101856       5.48027360      -1.57441998       2.76350321       0.21646514
O        0.39002867       9.63252554      10.41498097      -1.12821279      -0.35428110      -0.54596934
O        8.36431985       7.88325679       6.86449809       1.94791651       1.50774730       1.52834232
O        9.31743510       1.06559046       9.88111459       0.58539162       2.10655930       2.14445972
O        4.23995834       0.27610073       6.02462601      -1.48689047       0.77672316      -4.70031137
O        5.82577752       6.74513197       4.42365724      -4.26056514      -1.85107085       3.01493877
O        6.56717903       0.99639342       4.62728425      -3.14808164       0.47112944      -2.86361926
O       10.34300974       6.84500595       5.41996269       1.18826803      -1.25102440       0.72884121
O        1.46580727       6.87974409       3.76726725       0.48684681      -1.23736103      -1.48161974
O        5.29803054       7.23154745       1.35386755      -1.71276699      -1.49473201      -0.00812196
O        3.73702927       2.24886582       0.81571972      -3.68689302       1.71541257      -0.15007890
O        6.08727891       8.96601117      10.78626436      -1.27556993       1.31668323      -1.23726253
O        4.22636023       2.57651906       3.74114667       0.21561953      -1.42176247      -0.01636483
O        2.25575241       2.26928054       7.37009926       1.08616870       1.80763254       1.65579187
O        7.79205534       6.23283826       1.98784505       0.85814313       1.64113263      -1.23241477
O        9.64420285       9.70066882       0.95071483      -3.34452099       0.15379093      -0.64700717
O        7.59330882       5.56584293       7.17769872      -0.16836211      -1.86520972       0.88854618
O        3.41278456       4.72784545       2.27966828      -3.15418624      -1.30781930      -0.07029617
O        0.30378545       4.55546575       7.98267271       0.44700794      -1.62009592      -0.14976418
O        7.88940506       9.97765381       2.80990387      -2.02028587      -0.76649322      -2.17048121
O        1.03879688       9.06614706       5.39068983      -2.03654538      -2.23181298       0.27867360
O        9.70656940       0.74813359       3.86321022       0.47143843       2.15321663      -3.12925382
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.64031217 stress="0.023708249569284943 0.0004077410826740233 -0.007859943115205393 0.0004077410826740233 0.06479224890210057 -0.002695157902031971 -0.007859943115205393 -0.002695157902031971 0.027379629405712026" free_energy=-2682.64031217 pbc="T T T" config_type=melt 
Hf      10.46512828       8.81284670       3.81661994       3.27789741      -2.80793821       3.05552228
Hf       7.63028854       0.01033009       3.03468112      -2.11135388       2.42658179      -0.49239282
Hf       7.87626624       2.46898630       0.62009415       0.49078797       0.94048321      -1.32223308
Hf       7.48449360      10.09339859      10.64372189      -1.51487756      -1.35176002      -5.10273924
Hf       4.36918394       1.62761973       0.61508794       1.12477893      -0.18760440       5.24377535
Hf       7.18749799       4.81516131       7.74152894       4.65068515       2.16251996       3.88237306
Hf       1.88493619       9.71007812       0.97874977      -0.89978667       1.90463214       4.08684179
Hf       4.99861940       8.80430278       8.73354560       7.73475580      -2.54097271       5.71763588
Hf       6.19431261       5.00637236       2.35695017      -0.78202416      -1.06414950      -2.26873204
Hf      10.63044234       3.31053926       9.36407570      -3.46543428       2.26188378       0.55186678
Hf       5.15256572       8.84704835       1.57676921       1.75921372       0.12751363      -1.37586729
Hf       0.28848646       1.14005773       5.09552249      -0.15252675       1.97520976      -2.73627213
Hf       0.57109468       5.56948471       4.60835303       0.19158983       0.88198659      -3.21094369
Hf      10.24243821       7.27671965       7.03433241      -0.62943198       0.81020634      -0.69409479
Hf       1.33055025       2.65517104       0.77641889      -1.95158240      -2.44581682      -0.37820761
Hf       0.16386699       5.67471934       1.41549146      -3.44397865       0.52178934       4.06036018
Hf       9.08200053       3.12210184       5.36041375       2.31672366       3.49593315       0.57792721
Hf       8.54614594       6.38994629      10.90485319      -5.63213494      -2.87444186      -5.76751181
Hf       3.42143145      10.86953802       3.97703764       1.06732155       0.79585555      -2.35628269
Hf       4.41022996       5.17470163       5.62971575       1.75129194       2.17109044      -2.83531201
Hf       3.12234442       3.57779506       3.18322814      -0.08679056       0.47625416       0.69292946
Hf       3.30991625       5.76933531       1.03095062       0.66471261       0.30462635      -1.99511963
Hf       2.37159915       3.41963882       7.13567413       0.07351444       0.98315408       1.74497104
Hf      10.42145902      10.39378962       9.74509672      -0.03218790       1.46752904      -2.33848083
Hf       2.60204739       7.62151881       6.59880288      -0.22604090       3.83947127      -4.60288822
Hf       0.46495834       7.30062120       9.80209973       3.04990916      -2.70512712       2.25860030
Hf       6.38313491       1.87515769       5.51103896      -3.06479436      -1.04515957      -2.96148121
Hf       8.53027759      10.77395881       6.68152783      -1.24956477      -3.79316420       1.94474242
Hf       4.45521089       5.46920431       8.97063895       1.96673735       2.56310316      -4.02509929
Hf       6.54458671       7.80622549       5.47325750      -0.29082899       5.42622546       2.04922084
Hf       5.24362788       1.55907880       8.72779397       4.46852215      -4.33890771      -0.64944387
Hf       2.32264389       0.07207819       7.31855742      -0.02924972      -1.92067177       0.54371065
O        7.36297798       9.30597949       7.04320866      -1.16354908      -4.07556500      -0.23736117
O        0.80473418       9.66306920       2.91704153       1.16865860       2.14053284      -3.15317642
O        9.06140576       4.14719664       7.85128161       0.29828125      -3.04657837      -0.85427738
O        2.43037990       6.44426654       5.07865414       1.87849915       1.57654715      -2.56366575
O        1.37447176       7.30023611       7.92332670      -3.80556039      -0.21682406       3.42932773
O        3.29194660       5.12288311      10.23952997      -2.34966764      -1.65525067       2.57235099
O        3.80199551       0.70905468      10.28654955       1.28261858       0.81475556      -3.32835378
O        9.00746972       1.24355817       1.66685025      -2.15509993       1.49951835       0.24965555
O        5.18167252       3.69812108       3.51051749      -1.07410312       0.01673415       1.73194313
O       10.25206477       5.10113361       3.18223425      -0.12478690       1.66982122      -0.40841339
O        1.71529402       6.88222270       0.94165242       0.87604130       0.97510479      -3.18736526
O        2.35246056       0.96483010       1.24424183      -0.36666457      -2.02183349      -0.52509134
O        9.29173804      10.13351370       0.04169836       0.38131754       0.05915272       1.50495219
O        1.94545925       1.96118020       3.55009978      -0.03988386      -1.46686160       1.10091482
O        8.57275958      10.95912134       8.69857654       3.73139959      -0.81837127       2.07105402
O        2.63894870       4.27789041       4.97378894       0.80113402      -3.29840417       2.38428416
O        5.59971625       3.31635620       0.93504375       2.36691639      -0.13272727       1.24825719
O       10.35540715       8.29772494       8.94063567      -2.94273432       3.51504091      -1.92506104
O       10.93209795       3.88837879       0.27573707       2.57270227      -0.03128868       1.40528931
O        3.10717961       5.89995033       6.88898833       4.36229362      -7.40568074       6.50207905
O        1.10780576       2.07462486       6.66704757       0.32493674      -3.42041044      -1.53080602
O        6.55283916       1.84234513       9.93173253       1.46978436       1.22834714       4.88782367
O        7.90733661       4.69609153       1.19580961      -0.93750087       0.27927656       0.54581252
O        9.96460629       7.02323824       0.65415130       3.26069259       2.39921346       2.54546302
O        9.04691217       2.85445406      10.23082755      -3.22855880      -1.31060655       2.07640551
O        3.96318751       9.46844118       7.57178558      -8.76490221       4.70484865      -7.02201206
O        4.66340759       9.33078885      10.62840002      -0.18385300      -0.98635362       2.97433114
O        6.97774193       4.11578549       5.92629140       0.02420763      -3.60146015      -2.48462250
O        8.43451733       6.20918862       8.82395520      -0.40832439       1.30376703      -0.06708534
O        3.68575745       5.64249203       2.81683244       1.76901742      -1.90791256       2.53310999
O       10.51401623       5.64336640       9.87012683       1.95657123       0.55360575      -0.45717630
O        7.08013884      10.98433634       1.11159760      -1.47688501      -0.01901353       0.26390467
O        3.49580664       9.53162479       2.21004472      -2.98076010      -1.33800836       0.68296295
O        1.06425324      10.88579346       8.63828651       0.54787584      -0.75787978      -1.10370209
O        7.60750073       1.95708569       3.88976110       0.13250891       0.63887645       2.09952065
O        6.90307950       1.49266238       7.24777357      -0.72099682       0.57697063       0.48880654
O        4.63717771       8.26578120       4.87469869      -0.17573551       1.24667667       2.82786804
O        6.07158872      10.49417954       8.87803386      -0.83769314       1.76353828       1.44988956
O        0.50745955       7.41558436       5.50098122      -1.96412451       1.04700334       2.51407701
O        0.90121342       7.15848349       3.16308088      -4.24766515      -0.30395603      -0.47949005
O       10.52576785       2.76285430       4.18181771       1.07105118      -2.60389294       0.49950391
O        6.28348784       5.08510932       9.48899141      -1.73533964      -1.32458178       0.64905625
O        1.41887155      10.29136716       5.35070489       2.87851769       3.73000259       1.27614641
O        0.39183473       9.07023580      11.01592742       2.73851661       0.60985966      -0.56328046
O        9.07455158       7.06771068       5.68683306      -3.19876013      -0.52699591      -1.66284798
O        0.35039517       1.47997197      10.45427258       0.08559583       1.26158867       0.03776654
O        4.94302780       0.17941078       2.14349335      -1.14654403       1.85421126       1.01073456
O        4.30087893       1.25133301       4.83760123       0.69309764      -1.62542681       0.77722823
O        7.15966998      10.79443906       5.32734283      -2.13008838       3.97652729      -3.98545654
O        5.47666225       6.48918926       1.20741650      -1.33263680       0.57099999       0.42363087
O       10.71552839       4.45463620       6.02912606       0.57517072       0.84076809      -0.75882883
O        6.04659098       6.24913935       4.76769177      -1.34601064      -5.50158218      -3.40267915
O        4.60571925       3.54532294       7.41806819      -1.29413164       2.27796103      -0.44456863
O        3.68119920       7.34520704       9.13559957       1.19781691      -0.86449191      -0.53457629
O        3.22120130       3.48952419       0.88025322      -2.31945766      -1.09970811       1.63552066
O        3.55972734       1.41985344       7.90953732      -5.64731593       0.49783653      -3.23329494
O        6.21663346       8.96189566       3.09792549       2.13171210       0.60893795       0.07353887
O        8.98958394      10.06165378       3.54292841       2.72861907      -2.12661711      -0.55684115
O        6.05360608       6.44754988       7.30526698      -1.96226876       1.22533233      -1.63477816
O        1.39060902       4.71114038       2.53344027       3.91834155      -3.94168328      -0.40512546
O        1.29061418       3.68673712       8.76638382       4.46327143       0.38568973      -2.70257627
O        7.46723527       8.06684717      10.81653511      -0.60096569       1.46496977       0.59613022
O        9.93482927       9.41277683       5.86935381       0.67705231       1.12117767       0.36925897
O        9.54776927       1.27715336       5.89338187       1.27249537       0.53443686       0.47653984
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.91517255 stress="0.028157574442369496 0.0015047275242327642 -0.007949708112480278 0.0015047275242327642 0.06456676848670193 -0.0068077591498955925 -0.007949708112480278 -0.0068077591498955925 0.04662279640724115" free_energy=-2691.91517296 pbc="T T T" config_type=melt 
Hf       9.94274417       8.53907275       4.30439286       4.78465895      -2.40825211      -5.78842037
Hf       8.10564440       0.20001399       2.61995395      -2.25122898      -0.89329948      -6.30922388
Hf       7.47677441       2.75117466      10.69351821       4.01954258       2.27734147      -0.53173497
Hf       7.77759330      10.28954899      10.04275133      -0.64898244       2.89452009      -4.45682820
Hf       5.22075421       1.20600797       1.09913522      -0.99200747      -2.81575483       0.05850232
Hf       7.91519098       4.71338251       7.56263176       0.53722128      -0.18845391       1.46832072
Hf       1.88445891       8.91717142       1.37510244       2.71770327      -1.16178646       2.16099125
Hf       4.84402297       8.38520941       8.74497344      -1.87678572      -1.59488403       1.34112811
Hf       6.40151830       5.32180513       2.71218583      -5.51957220       2.22516289      -0.30294951
Hf      10.91681051       3.06304229       9.77438091      -2.24211319       1.33602019       1.44611588
Hf       4.97203397       8.65595404       1.12292159      -0.47946507       1.70360983       0.94049223
Hf       0.19347763       0.34847926       5.46470748       2.30302138       3.12794760       3.52557374
Hf       1.20181926       5.92533738       3.92812614      -1.04036776       5.06871780       4.01491929
Hf      10.11035135       8.14101933       7.46820384      -3.47831451      -1.67913216      -0.48455515
Hf       0.59741664       1.35206260       2.18641008       1.42172139       4.08488583      -1.65712779
Hf       9.35580458       4.85933240       1.77406256       1.31219480       0.44769807      -6.04443386
Hf      10.38164847       3.61409868       4.31369764      -2.22510292       1.53128147       1.75423933
Hf       7.68852880       7.21047574      10.64285685      -1.21204731       0.98152515      -0.74023110
Hf       3.56953494      11.01126232       3.97769498       1.62919463      -0.74293942      -3.46497053
Hf       4.47177501       5.25308293       5.72213179       1.40630459       4.63582625      -1.23685061
Hf       3.10991869       3.30492103       3.20326054       1.26823082      -2.13829175      -0.01249797
Hf       3.06405961       5.47235170       1.01926787       2.36475034       2.38214933      -5.02763281
Hf       2.25414239       3.60860841       7.08980761      -3.60837939      -4.44148466      -0.23986907
Hf       0.24722962      10.59260268      10.08739293      -2.17353875       2.50182561      -2.87977759
Hf       2.72927799       8.35162588       6.04755100       3.19879698      -0.30469526      -3.58168585
Hf       0.25202113       7.08887614      10.14405528       0.39484208      -4.01447070       5.02034306
Hf       6.02000489       1.76450731       4.94791439      -5.39503588       0.89632566      -1.65252180
Hf       8.21530144       0.63812244       6.57379159      -1.08233214      -5.39447102       0.73510509
Hf       4.75967823       5.09683639       8.90195785       4.08834531       1.83202299       3.00873375
Hf       6.48617494       8.40826624       4.56089216      -7.64541568       3.29470595      -2.39944674
Hf       4.85343260       1.79283516       9.39300556      -0.34861213      -1.52384325      -1.38175988
Hf       3.11848927       0.20601676       7.28400044      -0.78473148       2.32358242       0.39772973
O        7.61715183       9.95751589       6.94769777       1.39994096       1.17608367      -0.57275392
O        0.98876820       8.24401515       3.02784652      -1.23455464      -1.36710819       1.36730054
O        8.92860703       3.14757075       8.85205357       1.67413559       0.49698151      -0.98934521
O        2.92909272       6.94845618       4.56361058      -1.59153781       1.28041738       3.44746745
O        0.66739164       7.62903996       8.32499080      -0.51367854       0.64423715      -0.30915477
O        4.35355006       4.02021629      10.40068498      -1.39878591      -0.61986872       1.19062474
O        3.75972378       0.78530658      10.87872883       2.27825676       2.40615113      -1.49380730
O        8.65832325       1.51984650       1.03625584      -0.37180967      -2.04746666       2.81634189
O        5.32997028       3.78705762       4.78243005       1.45912759      -2.34449623       0.77791101
O        8.03829019       4.55042089       3.02279011      -0.27848648      -2.65539572       2.79459797
O        1.52908207       6.76419258       0.85506010       0.74691749       0.31532372      -1.21317413
O        1.04351530      10.68506371       2.10835423      -0.07526307      -0.86017385      -1.00193538
O        8.57245490       9.91315442       0.41016959       1.37151425      -1.44060894       4.91026395
O        2.25884559       1.48426731       3.69957071      -1.19287903      -0.78270406      -0.68889247
O        9.60338586      10.69837514       9.19444653       1.61781532      -0.71045683       0.74672786
O        2.69977776       4.62007888       5.12649356       0.72258091      -2.59834968       0.07960163
O        6.65069294       2.63707688       1.27124323      -2.61990462       1.15636242       0.04502999
O        8.78166692       8.06549474       8.86577619       1.79876989       2.03605928       2.03880396
O       10.80968529       3.32530198       2.08276714      -1.00514637       1.26023108       0.97845897
O        3.19294344       5.14540278       7.74166323      -0.48037005      -0.27230644      -1.37584319
O        1.81276026       1.56396516       6.50003863      -1.07165089      -0.22550000      -1.68167116
O        6.58605937       0.95133385      10.25292170       1.05824169       0.89133692       0.93034943
O        7.17208349       6.28303577       1.22683811      -0.94146804      -1.92380012       0.87793288
O        9.36173559       6.74130791       0.10563872       6.28830869      -0.87375205       0.15381866
O        8.88155035       4.21272735       0.00153782       0.07770570      -1.83102293      -0.32515318
O        3.29979975       9.34390501       7.87110486       0.77110126      -1.85008938      -2.15447486
O        3.19138474       8.82036374      10.80634308       0.54355029       0.95739618       0.95256564
O        5.84495642       4.93955663       7.11794085       2.64243017      -1.12697567      -0.71133560
O        9.04894683       6.40543144       7.33860337      -0.00835866      -2.04148512      -1.11320142
O        4.68269635       4.09646841       2.55916443       1.79602133       3.30969926      -2.46994510
O        1.08108727       5.16554670      10.05733578      -2.70556128       0.11471260      -0.21499758
O        5.96795344      10.52120793       1.49178312       1.74837960       3.08046564      -1.22757656
O        3.70281973      10.08820788       2.01156732      -1.46639335      -1.49962455       1.45876837
O        1.19827001      10.71765679       8.04549655      -0.16706262      -0.14222456       2.60776736
O        9.06140132       3.87734415       5.69783349      -2.38137356      -0.73026086       0.89936492
O        6.50942049       1.47389700       6.71837971       0.51321752       2.16870234      -0.17447539
O        4.47230694       9.11864003       4.60216800      -1.67349363       1.78493836       2.15837472
O        5.31514892       0.08360277       8.43796385      -3.84153324       0.11710067      -0.62741482
O       11.09271647       7.20620517       5.27626105       0.03073899       1.05505249       1.38806469
O       10.27040951       5.68326193       3.20985410       3.91614457       0.61455411       2.93807072
O       10.84340222       1.70849097       3.96412919      -0.67357732      -1.61436406       1.96546951
O        6.91724297       6.02092680       9.48053735      -0.29387719      -1.50756846      -2.68176164
O        2.38528901      10.45097724       5.42152039      -2.84322770      -3.16063491       1.88045897
O        0.38622483       8.89912735       0.23183811      -2.61937043       1.53924539      -4.85530510
O        8.17998461       8.00928268       4.34507213       4.75507828      -2.37689734       0.52687217
O       10.71945763       1.35180191      11.01052767       3.94727495      -0.65417546      -1.51385273
O        4.83243452       1.55943746       2.92239941      -0.93764350      -0.73139702       4.17569397
O        4.19665485       1.00543172       5.53905946       2.89816811       0.02734838      -0.70666324
O        6.89978005      10.84405922       4.18089724      -0.54025540       3.27056299       1.40645582
O        4.23384717       7.01332234       1.93296743      -1.28419049      -1.43635340      -2.08561958
O        0.52730524       4.18013249       5.61010077       0.17409139       0.06786024      -1.15829291
O        5.55700945       6.84487155       4.09732224       1.38424670      -5.04568843       1.06839896
O        6.39306836       3.64765033       8.99056938      -0.12690317      -2.63814022       1.40928087
O        4.45856910       6.88574441      10.14457289       0.66385369      -0.50547916      -2.93073074
O        2.59791633       2.78892523       1.43167726      -1.60560169       0.50231587       0.70204119
O        3.78250726       2.38883160       7.84817943      -0.84709292       0.25219004      -0.28406685
O        6.59307302       8.43268028       2.29919630      -0.51746283       0.05968337       2.22803570
O        9.41523189      10.61613802       3.67791963       2.38264684      -1.09629281      -0.08847280
O        4.78970461       6.96813159       6.95289314      -1.69296999       4.27769101       1.36284742
O        2.35067483       5.19597451       2.66174984      -1.26220867      -2.44446777       1.62187557
O        1.13779471       2.63050042       8.59757726      -0.08484052       1.68886607      -0.47524393
O        6.42342452       8.85448442       9.84704001      -0.83587298      -0.69358865       1.24200341
O       10.44395692       9.73031711       5.57090923       1.11972564       0.20756846       5.11496550
O       10.02677513       0.82574936       6.96857089       2.96192670       0.84619094      -2.81712166
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.23989081 stress="0.02120052172090714 0.006916252038721548 0.003594663288198694 0.006916252038721548 0.07255920247541288 -0.0008640988215823053 0.003594663288198694 -0.0008640988215823053 0.039115869384429854" free_energy=-2688.23989081 pbc="T T T" config_type=melt 
Hf       0.21483192       8.76926486       4.41507967      -1.64408586       1.57943962      -0.18457192
Hf       9.69080679       0.40346894       3.52750802      -0.92517870      -0.99969365      -2.93946045
Hf       8.25450408       3.23010388      10.37244388       0.61359342      -5.11231610       1.66076894
Hf       6.11850378       9.61067275       0.25728325       1.37119197       0.99670727      -0.09141892
Hf       3.95744088      11.08448212       3.11298378      -0.72001017       0.75270840       3.22406584
Hf       6.98558141       3.22537757       7.48434432       1.21572585      -0.99025698      -3.62643280
Hf       1.36189486       8.42279715       0.58881485      -3.47979500       4.17088824       4.34365535
Hf       5.00879966       4.95923482       9.12255572      -3.20501611      -0.74289255       5.01091210
Hf       6.73089451       5.39122687       1.47762287      -0.01256484      -1.87691781       1.64703282
Hf       7.80973053       0.35343382       9.00845161       2.35214365       0.55687578       3.07738100
Hf       6.60427215       8.89633195       3.76334879      -2.09527582       2.42340736       2.50939548
Hf       9.87868841       0.33613439       0.29694952       0.62041092       2.44040972       1.21397834
Hf       1.43109112       5.82958802       3.16518074       0.37297148      -1.38028125      -0.21809599
Hf       9.25710420       9.84988672       6.41925392      -0.70180498       0.28582857       0.24204150
Hf       1.59879272       2.55935481       1.57632513      -2.11135810       1.79771105      -1.33798467
Hf      10.00289058       5.70524356       1.40473395      -1.19335890       1.84520909       3.10559641
Hf       9.93025735       4.24427878       4.38877515       0.71898914      -2.27634825       6.79472883
Hf       9.74664831       6.25596418       7.64935471       2.46834105      -0.02273147      -3.52183271
Hf       1.76230039       1.13919658       5.33474468      -0.23199706       0.11854632       2.51146004
Hf       5.44252735       6.23441462       6.08022983      -0.15165067      -8.24950511      -3.12301259
Hf       4.38949591       3.59509671       4.01120153      -1.76432633      -2.14298766       1.26116238
Hf       4.10074487       7.33101391       1.30832603       3.60382492       2.29187371      -3.35856425
Hf       2.02448755       6.38890853       6.53821351      -0.54257511      -1.69543338       5.61691961
Hf       1.09077880      11.00151980       9.01818891      -3.38625470      -1.39141152      -2.22405467
Hf       4.02395737       8.66044565       8.85195882       0.84290403       0.24778149       1.17152868
Hf       1.88791053       5.34696703      10.02592186      -0.69251830      -1.62045786       1.93506755
Hf       7.35403531       2.60194876       3.71542606      -0.40748297       0.03180081      -0.08172840
Hf       6.17631075      11.01343903       6.61673087      -2.58951109       0.77827898      -1.28514648
Hf       2.68914955       2.79944537       8.44412623      -0.91811658      -0.55798461       0.01786438
Hf       7.27865412       7.25081578       8.61400398      -0.78495384       2.92495262       0.22157428
Hf       5.24022246       1.69625862       0.72280974      -2.68397174      -0.57484274      -0.50565984
Hf      10.77573222       3.06851701       7.37715579       5.13622213      -0.70575420      -2.91923650
O        0.45103001       6.13901958       7.97819876       6.00991608      -1.02737542       0.76642359
O        9.82229663      10.16324041       1.83473045       0.51199265       0.36859879       2.72622910
O        8.37926873       3.37406043       5.49553548      -0.96930576      -1.84486232      -1.31987510
O        4.93201394       6.96308884       7.60704022       0.47334891       2.94544721       6.41662183
O        3.73747945       6.06124074      10.52598245      -0.74728274       2.48323164       0.07549297
O        3.85183348       3.18969352      10.06605664       2.64010474       0.50214882      -2.36411979
O        2.56240467       9.01344672       2.26571129       0.84185335      -1.30120974      -1.54071810
O        9.31375100       4.38394355       0.35124177      -0.01931892       1.28178939      -1.19883338
O        6.03593744       3.86565640       5.13307647      -0.50103939      -0.88123384      -2.50715821
O        0.07243384       4.41459061       2.84999444       1.60361291       3.35474380      -2.74383724
O        0.78296214       6.72192396       0.19323027      -1.54045578      -3.86773634      -1.86765225
O        0.26807797       1.93349181      11.05196057       2.22297032      -2.31415868       2.27654705
O        5.45609248       0.08535396      10.54674638       0.00349640       0.94796696       1.30097941
O        8.26614663       1.92712717       0.94885701       1.01656966      -0.91094717      -0.39917718
O       10.65709508       0.25236179       5.21012355      -0.55944943      -3.10864070       0.24042363
O       10.32848539       4.83791013       6.33694671       0.51105913       0.80698325      -2.39315659
O        8.82032064       4.20989797       2.88289464      -4.72642734      -1.41023668      -1.42949271
O        0.13585227       1.19025081       7.85684864       0.75159027      -0.41179690      -0.47794929
O        1.05371022       3.59610959       9.13133956      -0.82108171      -0.61584335      -0.50783589
O        2.69172635       7.61292391       7.99642777      -2.36796969      -1.35240770      -3.00963610
O        2.36262805       3.40732917       3.33962574       0.15644974       2.64998110       0.31529958
O        5.60260139      10.25415540       2.28849022       0.20611127       1.22751011      -2.74545356
O        6.10812326       8.58890583       9.64567347       1.94252757      -2.60811955      -1.30147803
O        9.00230656       6.89465843       9.24916719      -1.72622843       0.73848710       3.04320237
O        6.71759230       1.94824476       9.13931255       1.97008268      -0.67257708      -0.23620350
O        5.02823526       9.80971551       7.73704866       1.02847754       2.28519071      -1.78585879
O        2.81598728       6.22812284       1.95061319      -1.40932194      -0.38494100       1.69804739
O        5.66747677       1.91787149       6.88229690       0.92794150      -2.37633004      -0.20389961
O       10.93357356       2.73259910       5.00267871       0.82296152      -0.84359471       0.69169708
O        6.96985079       4.30673341       9.30729583      -0.31914254       0.86653804      -1.55625720
O        2.88451299       4.88015476       8.42589067       3.62282557       1.74103157      -2.08155638
O        6.30140462       3.07379557       0.56416755       2.42945593       5.58274831      -1.29825129
O        3.65939106       5.28615396       5.47043889      -1.32436057       3.07881970      -0.60423391
O        1.80077261      10.30310611       6.32710068      -0.74916275       1.58903573      -0.69126588
O        4.75256528       9.82863940       4.48879375       1.97497787      -0.40670661       0.36048534
O        2.69934369       0.63325752       9.05145565       3.48879828       3.23424600      -0.09774753
O        8.19775321       0.76303360       6.98114790      -0.68669709      -1.55367917       1.87107406
O        2.17189939       9.22321467      10.37192372       0.42841655       1.66305867      -4.95907404
O       11.03712021       7.37556287       2.48689053       1.73165781      -0.79173781       1.51816382
O        7.39244800       9.99999388       5.47685930      -0.35625947      -1.04164288      -0.22906923
O        2.33226744       4.24887380       0.52955926      -3.55632743      -1.37945537       0.79079229
O        5.68484084       4.65524210       7.32740701      -1.17834414      -0.48519815       0.51032689
O        2.11206743       0.31438568       3.75880875      -1.42988773      -2.44643623      -2.78662162
O       10.83796126      10.07601552      10.11339667      -0.55459659       0.51411152       2.05099163
O        7.96810792       9.36700972       7.97918899       0.38034462      -0.29669902      -0.50571733
O        9.47560667       1.57768734       9.84530148      -4.57086646      -1.70112493      -2.93303190
O        3.78004431       1.61292865       4.92601384       0.13331647      -0.25027193      -1.09031425
O        6.43757422       7.33805066       5.10246528       2.24980290       4.76786250      -4.86819712
O        7.52890650       0.52727014       3.56376609       2.43416097       3.48877686       0.93809173
O        9.32185651       9.03073781       4.55202413       2.77675616      -0.49313079      -0.47495961
O        0.95089044       7.04742403       4.76037655       2.44740274      -2.20980705       1.69351177
O        6.00770546       5.65593808      10.88443280       0.54519377       2.20489108       0.13286976
O        3.26353145       1.69020143       1.77540588       2.57028970      -2.91041223      -1.86891326
O        4.24864188       8.75149736      10.83707200       0.99719889      -1.85635962       4.92847366
O        5.52346979       2.20200375       2.73486145       0.17645854      -0.36772585       2.21034703
O        2.13186758       3.45422690       6.56246250      -1.19130318      -2.64041504       0.99076478
O        8.25172568       6.51648323       2.09284509       1.70732109      -0.75366837      -2.01829127
O        8.01180473      10.44346331      10.79227246      -0.53485015      -0.24152440      -0.54924465
O        7.88727844       5.97162010       7.00417085      -2.51822284       2.28857184       0.87700114
O        5.24898864       4.78943193       2.69891683       1.13596101       2.33841841      -1.49829017
O        9.51013799       3.71288025       8.42152702      -5.54444672       1.99300905       3.29420749
O        6.14309010       8.00627624       2.00814036      -2.07013800      -2.65606352      -1.09232388
O       10.65047107       8.17523331       6.92473157      -2.61518105       1.89959132      -2.45522135
O       10.77652262       1.47913969       2.46736851       0.64175104       0.66867687      -0.17508153
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.11867709 stress="0.03856686806423783 0.014604576709099861 -0.005231067880528145 0.014604576709099861 0.0601451209741682 -0.0020222079313466914 -0.005231067880528145 -0.0020222079313466914 0.06945655061701922" free_energy=-2690.12506697 pbc="T T T" config_type=melt 
Hf       0.29353255       8.71252431       4.36681451       0.45305926       0.04854477       1.56440696
Hf       9.64684386       0.33602276       3.55452097       0.61960630       4.36503047      -0.08051408
Hf       8.25502402       3.18807407      10.49214378      -0.54060816      -2.13192432      -1.63775539
Hf       6.07661648       9.52364535       0.16367606       2.08039422       2.52744748       2.09949402
Hf       3.95641755       0.07691757       3.09578243       0.00877550       0.70613967       6.42727424
Hf       6.93037069       3.23140411       7.43730352       0.78500793      -0.72396003      -1.75686973
Hf       1.37473345       8.44677589       0.66817038      -1.35306330       1.10141294      -1.29661202
Hf       4.97176795       5.02793158       9.23552865      -0.04667272       3.30972391       0.44411985
Hf       6.77156555       5.25316224       1.39287137      -3.79559669       0.73888158       2.97087901
Hf       7.84614400       0.36247490       9.04584287      -2.24527484      -2.91204047      -2.76813665
Hf       6.61687549       8.96843113       3.80366961      -1.75444760       1.64079972       0.21403346
Hf       9.99921925       0.39089660       0.44833958      -0.93064065       3.66497483       0.53146869
Hf       1.48516812       5.77729809       3.00204139      -1.08536083      -3.80150822       4.27313634
Hf       9.33269454       9.80042963       6.51251967       1.03723677       1.35570586      -2.18088689
Hf       1.63622340       2.56873889       1.58909408      -3.26905558      -1.05736681      -0.35136637
Hf       9.98824782       5.68039722       1.45528535      -2.00559550       1.17456012       1.61794063
Hf      10.01257189       4.25085802       4.44619625      -3.10228980      -5.47564799      -2.43280243
Hf       9.76782166       6.15904820       7.56428432       0.94946290       2.33054246       2.92353234
Hf       1.73957311       1.14540128       5.37797998       0.17279995      -2.09500420       0.63786617
Hf       5.45987154       6.17658655       6.14966134       1.45420223      -3.45859630      -2.89495856
Hf       4.29062781       3.64291158       3.95525150       0.85040333       1.26833747       0.56339456
Hf       4.08444788       7.37782501       1.18845419       5.70580847      -5.12094350       3.00068265
Hf       2.04652494       6.40856228       6.58540170      -1.23542392      -2.26177385       4.38124416
Hf       1.10099171      11.09394695       9.08639161       1.01396279       2.45575486      -2.56092564
Hf       4.10057337       8.62088334       8.86230558      -1.96035277       2.12583900      -0.23011868
Hf       1.81271961       5.37443883      10.02353633      -2.99927998      -1.19931778      -1.67149063
Hf       7.37146314       2.54170250       3.72511626      -0.91731103       5.42054781       0.65226500
Hf       6.14325782      11.05349861       6.57765685      -0.79877681       1.93216894      -4.35289175
Hf       2.80001796       2.83144832       8.42040217      -1.49589845       1.19441657      -2.94246195
Hf       7.21584260       7.30381413       8.65363293       4.42537871      -1.73232826      -0.10614198
Hf       5.10423802       1.66124435       0.64854806       5.14776379       2.18972024      -2.67843558
Hf      10.73607595       3.13751067       7.27750706       1.07675717      -4.06085822       0.63619091
O        0.61325888       6.24341982       8.29035452      -1.62891618      -2.16130465      -1.24005170
O        9.61045560      10.27653746       2.17611709       1.10201896      -3.07259227      -4.14399322
O        8.47365167       3.14407603       5.59642924      -0.73366989       0.70268038      -0.43247242
O        4.69795479       6.97762297       8.05901613       4.22359209      -1.50466901      -2.26680813
O        3.40362597       6.16943094      10.56362806       0.33591026       2.24880631       0.83927127
O        4.32417213       3.39374850       9.65595647      -0.88240163      -4.71650203       2.64975275
O        2.39746760       8.88065532       2.35915743      -0.55696970      -0.58601937      -3.51718701
O        9.37815376       4.33724464       0.38419029      -0.34763193       1.23393331      -1.39788142
O        6.41522560       4.13996884       4.74825239      -2.94125364      -1.05562907      -0.30350504
O       11.09764504       4.37887325       2.55023631       0.94703732       1.18512255       0.58902028
O        0.51381253       6.45202360       0.26085483       1.25020566       1.42422671      -0.90285547
O        0.54414193       1.85450872      10.90572312       0.10962001      -3.79053236       1.12282264
O        5.45240282       0.10830938      10.49030040      -1.37431015       0.48429590       1.89491783
O        8.52308877       2.06446660       0.97850597       0.54929518      -2.39762058      -0.90629965
O       10.60866675       0.10067283       5.14053430       1.05149783      -3.50310240       1.35563850
O       10.42635771       5.10079606       6.06302470       0.46874078       1.26886469       2.56432246
O        8.54093957       4.18785424       2.88374635       0.15584690      -3.67924161       2.56627742
O       11.00594943       1.05027970       7.70999606       1.19020634       0.10768147       1.08690285
O        0.92730545       3.38798254       8.71342623       1.14527230       0.91979806       2.87319741
O        2.44379608       7.60782651       7.95659167       1.76429195       2.03793288      -1.70191545
O        2.26044606       3.33559220       3.41841934       0.82145606       1.35909441      -1.43731953
O        5.51023223      10.30296705       2.17696080       0.12608569       1.08527827      -1.85319894
O        6.16706540       8.56842392       9.51075745      -1.70207618       1.44135061       2.03084783
O        8.86322471       6.90963474       9.55767640      -0.94936269      -0.56755095      -2.39404765
O        6.81448273       1.92454281       9.04881365      -0.82608434       2.55311452       1.13383222
O        5.17360756       9.90328061       7.66533757      -1.51496611      -1.70490454       1.82411365
O        2.91674830       6.31850278       2.14977858      -0.06887020      -0.28340988      -0.87459552
O        5.64255590       1.79466021       6.93465036       0.56641306       0.00254008      -0.84908913
O       10.72586104       2.57591748       5.20402714       1.29550698       1.33192144      -1.29998906
O        6.91490442       4.59950633       9.24028395       0.21828956      -1.18968077      -1.24151876
O        3.11417271       4.96233145       8.31395739      -2.55645371       0.88674262      -0.67783124
O        6.25173581       3.38019204       0.97853529       0.28554604      -2.08342892      -1.78419414
O        3.81737391       5.17502264       5.18380881      -0.83396689       3.87442684       1.82242564
O        1.74405605      10.44868490       6.39448122       0.03981400       1.78882320      -0.27292696
O        4.68066425      10.15055022       4.79960696       3.24586604      -0.41754247      -1.59810292
O        3.05022814       0.97676233       8.73464257      -2.56946233      -1.24783069       0.82170189
O        8.27805675       0.97075123       6.90140028      -1.85047282      -3.21130791       2.56143190
O        2.01695785       9.44405257      10.08990065       1.82075832      -1.68304916       0.79763116
O        0.19524037       7.04503094       2.59703552      -2.09988728       3.76354972      -0.70407843
O        7.59189451      10.21558510       5.31277360      -0.67724022      -2.59351804      -0.01060551
O        1.93490856       3.97826490       0.32959558       0.24657234       0.48942765       0.44083082
O        5.27874600       4.50186327       7.10901773       2.08875962       0.03921061       1.73060520
O        2.10480931       0.01092478       3.66734373      -1.26297099       0.37500920      -0.34312341
O       10.98043931      10.14862453      10.21317902      -2.87757411       1.02259518       2.66019591
O        8.25568369       9.02228320       7.90300084      -1.33261812      -0.09345668       0.26267541
O        9.05780241       1.41023644       9.67619936       5.84550221       2.27680043       3.12277136
O        3.67618843       1.50556406       5.05342349      -1.51431140       0.81096057      -0.69963403
O        6.44491654       7.31357175       4.59338127      -1.42702654       0.04000126       2.14833114
O        7.73341132       0.70257063       3.45007752      -0.16427685       0.46719040       0.32331946
O        9.57251798       8.69774604       4.55584685       0.03475845       0.25926722       0.00053152
O        1.07444449       6.83130521       4.76207043       1.79025984       0.31478003       1.87876494
O        5.73856573       5.93981931      10.87127599       1.40858596       1.75441473       2.01407195
O        3.56067302       1.64824071       1.60569052      -3.99440835      -0.82083560      -0.31845736
O        4.23338676       8.65772145      11.04065447      -0.26860698       3.74857667      -4.31753429
O        5.25364807       2.10345965       3.24518593       2.54715688      -1.54174527      -1.67303548
O        1.67187235       3.33539616       6.49779771       0.76854075      -1.84017108      -0.05136403
O        8.17985043       6.23599664       2.36744543       1.89337375       2.51999245      -3.05168788
O        7.84160119      10.62778778      10.80754445       0.45576265      -2.64071754       1.89905201
O        7.70888188       6.01592093       6.91788898      -0.54042535       1.89970297       1.34901260
O        5.03559324       5.20590629       2.55230806       1.39943067      -1.08974003      -0.58382206
O        9.25286229       3.75793471       8.74557468       1.04935279       0.88924114      -3.37918884
O        5.86500349       7.94244596       1.97497591       0.06136232       0.42085756      -1.05018649
O       10.78980206       8.38924061       6.84542470      -1.39118184      -0.55516183      -1.53335567
O       10.88161908       1.44602579       2.33578671       0.33973615      -0.51622605      -0.54797385
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.77586664 stress="0.03575957205104662 0.012591112688891386 -0.005066721960994926 0.012591112688891386 0.036877530599902265 -0.003710176838700754 -0.005066721960994926 -0.003710176838700754 0.06682786883167582" free_energy=-2687.77820585 pbc="T T T" config_type=melt 
Hf       0.31829748       8.69808337       4.35444665       1.20601635       0.07238795       1.97340863
Hf       9.62919855       0.32522782       3.55515642       3.12277280       2.25435103       1.24436586
Hf       8.25171691       3.16547886      10.52279096       0.22008554      -1.13822069      -1.35885990
Hf       6.06994683       9.50313189       0.14135364       2.30685788       2.65001274       2.72610161
Hf       3.95612187       0.11026195       3.10610531      -0.06038412       0.04003725       6.32189273
Hf       6.91715089       3.23283130       7.41568332       0.67341781      -1.01283800      -0.56566377
Hf       1.37302013       8.45806189       0.69352244      -1.70246353       0.74631131      -2.29426576
Hf       4.95553939       5.05442148       9.27189402       1.21702045       4.02245852       0.91572087
Hf       6.77447836       5.20985308       1.37438490      -2.81679534       5.70072993       3.75443661
Hf       7.85698493       0.35954233       9.05252318      -5.12704647      -4.20798471      -3.07482869
Hf       6.61538899       8.99568867       3.81857573      -1.20493585       4.19680481      -1.49685926
Hf      10.03425785       0.41794532       0.49590909      -0.94622666       2.95133693       0.46763002
Hf       1.49452732       5.75004056       2.96517463       1.41440210      -2.52170937       3.74071245
Hf       9.35835561       9.78919772       6.53598237       0.87434847       1.74424375      -2.69993905
Hf       1.63870446       2.57020406       1.59113417      -3.77578632      -2.56165786       0.22472802
Hf       9.97902235       5.67670268       1.47673361      -2.05977889       3.48452577       1.06143769
Hf      10.03072714       4.24089303       4.46192764      -3.45168427      -5.54983754      -2.32562494
Hf       9.77558450       6.13525573       7.54318028      -0.06693647       3.23141969       4.61788122
Hf       1.73263244       1.14388323       5.39430617      -0.92378778      -2.53904017       0.72067370
Hf       5.46643879       6.14850240       6.16353125       1.36401233      -4.14764077      -2.70301074
Hf       4.26097597       3.65904740       3.94146034       1.78538753       1.48171156       0.49853692
Hf       4.09323527       7.38376246       1.15505093       6.04019028      -5.83942960       2.85195942
Hf       2.04992703       6.40793293       6.61283895      -0.54795857      -3.44304948       3.59372621
Hf       1.10928127       0.02245992       9.09691253      -0.23800003       1.54320234      -0.90349619
Hf       4.11926022       8.61394867       8.86577852      -2.46593155       2.87496732       0.06527106
Hf       1.78015307       5.37900763      10.01868173      -2.68403074      -0.49809575      -0.93472634
Hf       7.37462508       2.53459721       3.72923710      -2.13710538       7.59999615       1.43193478
Hf       6.12941835      11.07132064       6.55462057      -0.40908057       0.09206097      -4.40903983
Hf       2.83043732       2.84110964       8.40488426      -1.52956339       2.85383523      -2.88763643
Hf       7.20526793       7.31786343       8.66477020       4.67324976      -2.65178129      -0.17092592
Hf       5.07014466       1.65352116       0.62045181       7.68109592       1.76623627      -4.28128037
Hf      10.72960701       3.14956663       7.24650633       0.36092861      -5.10670229       1.28806497
O        0.70657607       6.21365135       8.37420920      -3.13839088      -1.93214913      -1.54206160
O        9.57463305      10.21375182       2.17982607       1.16654446      -1.17607262      -2.32199075
O        8.47192169       3.06958687       5.60770713      -0.57929145       1.52018404      -0.07410724
O        4.74080088       6.96513848       8.18655307       3.71285245      -1.80710789      -3.21578291
O        3.34003960       6.29658157      10.61015225      -1.02611068       0.53963685      -0.57877411
O        4.49235601       3.35304158       9.59794824      -2.32547993      -5.01618424       2.59641449
O        2.34774037       8.82030298       2.30215964      -0.42084343      -0.06134416      -2.96994855
O        9.42122444       4.39769761       0.37625984      -1.99175455      -1.33423018      -2.91354460
O        6.46208401       4.18384725       4.59440915      -4.01862082      -0.37334101       1.14501128
O        0.02089267       4.42444931       2.42798204       0.72365935      -0.68198713       2.45822543
O        0.44045644       6.37348825       0.24244567       1.97089064       1.79509483      -0.82420277
O        0.64692994       1.71782740      10.90822939       0.04176305      -3.50825834       0.26755953
O        5.41065803       0.14520347      10.52066323      -1.21785835       0.33121757       1.27193059
O        8.61801419       2.03331892       0.97947220       0.20003857      -1.72323861      -1.18165361
O       10.67420868      11.04299446       5.24483847      -1.17553582      -2.23898879      -2.04351574
O       10.48347291       5.23211029       6.04325921       0.08450215      -0.53176878       0.76415805
O        8.40236177       4.08142823       2.92787379       2.30401649      -2.58677486       1.89631764
O       10.96323063       1.00382682       7.67847651       1.13058467       0.29290212       1.63434811
O        0.89073815       3.35278600       8.66092404       1.98881286       1.00335610       3.66653750
O        2.37504922       7.64633627       7.88169454       3.09313218       3.25264761      -0.75531461
O        2.24556038       3.37057137       3.41620286       1.08664577       1.24940373      -1.42256871
O        5.51059122      10.34342472       2.06302009      -0.89754537       1.59514268      -0.31041111
O        6.16858600       8.56528497       9.49724808      -2.28678889       2.66829815       2.42474171
O        8.79640465       6.89956878       9.61279015      -0.28527266      -0.65463978      -2.24197479
O        6.82254636       1.99181672       9.05879797      -0.23123190       1.62856861       1.15583009
O        5.18652456       9.90740157       7.67264501      -1.44450510      -1.64091772       1.76322181
O        2.99674994       6.34538389       2.16266104      -3.52177492      -1.82522121       1.27984650
O        5.64045260       1.73312572       6.92123041       0.33552881       1.48806676      -0.56679290
O       10.71271722       2.53045893       5.24589834       0.76235074       1.96639184      -2.54008314
O        6.92306636       4.65215303       9.17314666      -1.07319581      -0.46141939      -0.60346371
O        3.14663262       5.03788947       8.22824510      -2.62940646      -0.06956279       0.50025264
O        6.27628304       3.49718973       1.05744063      -0.53104666      -6.33063759      -2.73341154
O        3.81715532       5.26832116       5.13665271      -0.00729559       2.65887314       1.83507579
O        1.71729691      10.53954568       6.40316386       0.86131770       1.57715978       0.32199210
O        4.76137599      10.22472992       4.87351964       2.83087614      -0.36665781      -2.25392475
O        3.11334843       1.06548505       8.65605467      -2.52831417      -2.75402150       1.07709113
O        8.25320563       0.94222123       6.95818526      -1.86852373      -3.24154272       2.23061970
O        2.02696183       9.49138194       9.97225328       1.32463903      -1.28879853       0.86871447
O        0.22666951       7.03181337       2.62138025      -2.05596037       4.21454117      -0.49125308
O        7.63131419      10.20305774       5.25643103      -0.40410539      -2.20734135       0.13662502
O        1.79127868       3.88146488       0.30569170       1.25876153       2.30717573      -0.95548741
O        5.19878179       4.39883545       7.13416985       2.55219516       1.43689848       0.25390776
O        2.01724798      11.00977281       3.61385643       0.69265135       1.04485560      -0.18270338
O       10.89183843      10.16681444      10.36004837      -0.41557776       0.87420562       0.89535981
O        8.30674336       8.91120875       7.89306017      -1.38547870       0.27164050       0.18395859
O        9.02528631       1.37269324       9.67059590       8.06031952       4.39159399       4.20361419
O        3.61950642       1.49659262       5.07451609      -1.07309504       0.96917788      -1.06633982
O        6.45342569       7.37243548       4.41490995      -1.73730880      -3.19098926       4.22150136
O        7.79396226       0.79844362       3.42892916       0.34799516      -2.68097954      -0.24330496
O        9.65459115       8.59528248       4.55493871      -1.30406553       0.18663974      -0.33021372
O        1.18714574       6.73835546       4.84318203       0.62874577       1.11185817      -0.45105045
O        5.70720724       6.10423889      10.94463963       0.90543681       0.18462770       0.38673781
O        3.57324137       1.59103287       1.51758659      -6.13740255      -0.58901113       1.80080550
O        4.22706588       8.69182047      11.05537909      -0.89430601       5.00135405      -5.59071689
O        5.25264397       2.02065228       3.36531836       1.32001800      -0.62899961      -2.02466677
O        1.53914526       3.23848573       6.47951506       2.03773969      -1.40927351      -0.37208386
O        8.22213471       6.22679717       2.36527627       1.71073836       1.68446852      -2.45824640
O        7.81180895      10.60681770      10.87375249       0.20443320      -2.00903444       0.66516240
O        7.61539531       6.09687725       6.93294227      -0.24346596       1.07208695       0.43045503
O        5.01448175       5.33042058       2.47547191       1.43800074      -2.15885820      -0.04531471
O        9.15498897       3.81589996       8.78643621       1.97542702       0.61009520      -3.91199828
O        5.77083381       7.90457209       1.92841929       1.72619800       1.94021103      -0.28224606
O       10.77922561       8.45715697       6.76164099      -0.14861058      -1.60763976      -0.58375821
O       10.94467262       1.44551907       2.26572951      -0.27094139      -0.87002458       0.35456956
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.46947529 stress="0.03609436758047593 0.009011732191417583 -0.010476917826711556 0.009011732191417583 0.029645361137702605 0.0012811794363689173 -0.010476917826711556 0.0012811794363689173 0.011740523520189417" free_energy=-2695.46947529 pbc="T T T" config_type=melt 
Hf       0.55564818       8.42928864       4.31997742       1.22819899      -0.92042708      -0.16831955
Hf       9.70592029       0.18367480       3.62878331      -0.95066649      -0.40047615      -0.87394340
Hf       8.32507156       2.82958828      10.81079781       2.10371410       1.35456057       0.81129538
Hf       6.06639346       9.57711921       0.16776657       3.84986132       6.03304107      -1.26359176
Hf       3.86169951       0.45938877       3.39326066      -2.57549306       4.01702836      -3.77559586
Hf       6.85436570       3.25453591       7.29139374       1.79708330       1.21254371       1.41225702
Hf       1.11883029       8.57777767       0.63253931       2.24509745      -3.52373605      -0.20368219
Hf       4.84314682       5.34367547       9.65332635      -0.16873194      -3.39128134      -3.83255043
Hf       6.78874646       5.07923484       1.30628960      -0.22661973      -0.44095584       0.23983579
Hf       7.91339170       0.28929075       9.34093079      -1.17485998      -1.44166469      -3.34944048
Hf       6.61607898       9.19739576       3.84448116       1.90700103       1.10115683       2.81387353
Hf      10.41654500       0.65970133       0.88312881      -3.06355607      -5.26275551      -3.64997689
Hf       1.58303855       5.56990579       2.84717250       0.79310060       2.70886625       1.60907637
Hf       9.65813130       9.66014462       6.61209987      -2.99051965      -0.56932548      -0.78904800
Hf       1.46009852       2.44788026       1.56347244       1.73055164      -0.04943047       0.30477350
Hf       9.88739205       5.80546121       1.55471049      -2.04187216       1.61959463      -0.50112979
Hf      10.02951721       3.98440051       4.43571654      -0.31033351      -1.15521897       0.57270256
Hf       9.70416010       6.18993074       7.58518154       4.50595691      -0.48981647      -9.82743224
Hf       1.51238978       0.95616367       5.47814831       0.26043060       2.01240957      -3.16892472
Hf       5.60423151       5.80922373       6.08930434      -2.12013607       2.14748591      -2.11857427
Hf       4.08777221       3.83589315       3.91124557       0.06984464       1.44912332      -0.52637005
Hf       4.29102234       7.33755439       0.96778745      -3.87008747      -2.15223086       2.73727827
Hf       2.08740347       6.43519202       6.98132584      -0.65375114      -1.19628415      -4.24251644
Hf       1.25141976       0.34867952       9.16061308      -1.43184402      -3.40773626      -0.48561850
Hf       4.00614267       8.72974243       8.82461976      -0.10130678       0.52820263      -3.09051394
Hf       1.25105444       5.37425478       9.97417286       4.10139144      -1.74976460       3.80436290
Hf       7.14491026       2.64006255       3.91172830      -0.11921609       2.46287843      -3.28303522
Hf       5.97214648       0.00736087       6.19407769       0.46320938      -4.20163712       4.56498958
Hf       3.10647929       3.00838838       8.11075180      -1.89109023       3.49763813       1.26924034
Hf       7.28493812       7.30448091       8.75256167      -1.49783229       0.15777752      -1.40076791
Hf       4.84349537       1.61232407       0.20761645       0.32512775       2.33847156      -1.93594078
Hf      10.77196893       2.90311986       7.15865843       3.67813303       2.80214429       0.91212450
O        0.74502596       5.71323755       8.27455004      -5.06968228       2.57595008      -2.73856462
O        9.92775797      10.21413614       1.87273950      -2.15093392       2.09208939       6.66126521
O        7.89267608       3.12623079       5.55436144       0.88069822      -1.70553593      -0.42262299
O        4.90756168       6.90949124       8.11008702       4.32615520      -1.67251417       2.12821381
O        2.80596419       7.12236525      10.25991869       0.84621205      -0.57092837       1.27750003
O        3.97988558       3.35529749      10.07573973       2.27410364      -0.16106188       0.04063158
O        3.14590419       8.65683685       1.61784800      -2.50074272       0.98199649       2.10539592
O        8.91396482       4.78546481       0.19561502       0.15213645      -2.31072909      -0.34070141
O        6.22932721       4.56497123       4.54322441      -2.71987805       1.54429082       1.62400221
O        0.01214315       4.41634069       2.76846820      -2.96069774      -0.29556112      -0.57330297
O        0.28159000       6.56892244       0.18963758      -1.35603004      -1.92478548      -1.56584606
O        1.16691385       0.51145710       0.35960608       1.50276628       1.98326374      -2.69351783
O        5.74680097       0.27566665       9.96877012       0.08571767       1.56728548       2.06391276
O        8.95380692       1.84521572       1.38700900      -1.04705263       2.14534517      -1.78216105
O       10.95169749      10.34280148       4.90759445      -0.93019181       0.40787187       1.22843917
O       10.91348441       4.99495685       5.78731573       0.58091862      -1.05591528      -2.15481882
O        8.55635785       4.17493868       2.78022292      -0.80551100      -0.31750046       2.17880157
O       10.29705725       1.16266749       7.41432789       0.44588363      -3.43591448       0.78280149
O        1.17541478       3.50975852       8.84450421      -1.66892182      -2.05258460      -0.18209179
O        3.30048396       7.72656817       6.90325677      -0.93458095       4.05132821       2.28504552
O        2.59181082       3.68934736       2.56822361      -0.04083823       2.67270423       3.21852970
O        5.16867743       0.43007070       1.51962202       1.54506100      -3.64929673       1.58279046
O        6.21093459       8.95683891       9.32780174       0.69830136      -2.25665208       0.04311246
O        8.97837880       6.35644351       9.10472136      -2.45908830       0.26776165       7.82534317
O        7.49504796       2.17852828       8.76890453       0.28745382       0.09458065       1.76228208
O        4.80244457      10.09157998       7.48042130       0.64701157       0.99196025      -1.11908817
O        2.99098876       6.16684092       1.94972115       1.40200475       1.90591911      -2.63586949
O        5.72543191       1.82898327       6.42168288      -0.09302003       0.09837978       0.06678038
O       10.88310303       1.91550373       4.86480456      -2.65120074       3.69815439       1.14256403
O        6.75681216       4.56771298       9.12483418      -1.79891714       0.78020287      -0.96455361
O        3.01743701       5.19947256       8.79526115       0.04561257      -0.36629283      -2.29907626
O        6.67005645       2.95010479       0.63170826      -2.27144741       0.05214963      -0.24404136
O        3.59435396       5.68213297       5.63454569       1.65884901      -2.04438859      -1.05248422
O        1.92295923       0.03646945       6.91585355      -0.77340415      -0.99933931       3.42126112
O        5.23304664      10.74637106       4.34199649       3.36066175      -2.07809354       2.02106658
O        2.70691160       1.34089312       8.93598411       3.19526142       0.18936117       1.01159228
O        7.77061786      10.70241067       7.42564854       0.05124864       1.34513184      -0.40322270
O        1.94185523       9.66364734       9.03493308       1.12621065       0.40775061       1.63828211
O        0.34097744       7.53739710       2.12128290       0.43390198      -0.19278737       2.98993619
O        8.26224893       9.83584698       5.07454708       0.60459597       0.30798355      -0.19524220
O        1.51245875       3.91289091       0.36092797      -1.76812358       0.47422786      -0.96663378
O        5.01769301       4.14136981       7.07107988       0.66647859      -0.02940159       1.32622323
O        2.28206715      10.79560179       4.15395660       0.60979076      -0.66931936      -0.88458367
O       10.76373546       9.44604213       0.17125007       0.11120803       1.23911963      -3.68681116
O        8.70535105       8.50846889       7.88707795       1.38873485      -0.42491944      -0.66157874
O        9.63642701       1.29298028      10.05467223      -0.53841548       0.21805431       0.20035594
O        3.14659230       2.16124696       4.42179387       0.02729984      -2.35852207       1.30729102
O        5.82534388       7.99812220       4.93264961      -0.16664104      -2.09184879       0.73735115
O        7.64757786       0.84660171       3.52111250       2.07044613      -1.18474296       1.20742570
O       10.07258567       7.74757347       4.19760009      -3.38726196      -0.64485658       0.13262749
O        1.53941061       6.76327555       4.38233997       1.18806622      -1.27267227       0.64970240
O        6.04321967       6.43204552      10.70727971       0.07417031       1.27343799       2.72107754
O        3.17643874       1.56395539       1.71195225       0.25242484      -0.53497958      -1.48188515
O        4.34758095       8.91102925      10.95159797       0.23944894       1.18122644      -4.05606129
O        5.27635691       2.53251291       3.27524897       0.97078509      -1.60809302      -0.26603130
O        1.84046898       2.89804723       6.59576889      -0.83336020      -1.38550881      -0.98957671
O        7.87172754       6.55037777       1.74071328       2.29449901       0.45805985       0.53415039
O        8.01506597      10.25722048      10.77689805      -0.71911951      -1.43237057       1.95276119
O        7.78341990       6.40211677       6.82721502      -2.46966903      -0.40603586       0.95127367
O        4.94793049       5.05842748       2.00940016       3.23015826       0.27994524      -0.36252746
O        9.20921680       4.07592107       6.95549382       0.07361016       0.36721417       3.83950387
O        6.19960672       9.00195146       2.06906450      -1.17858511      -2.04258226      -3.23319319
O        0.16064785       7.71405992       6.59004548      -0.72775385       1.37828675       0.33972498
O        0.01017592       1.30062739       2.59496888       0.80239589       1.05451948       0.39223231
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.42015577 stress="0.042136701986258324 0.010276815231381013 -0.004560473137070008 0.010276815231381013 0.035967427293519025 -0.007388724343068382 -0.004560473137070008 -0.007388724343068382 0.02198327794373468" free_energy=-2694.42015577 pbc="T T T" config_type=melt 
Hf       0.57190429       8.36998928       4.31690545       0.73560652       2.77190290       0.18686998
Hf       9.70244501       0.18908810       3.64494134      -0.75206939      -1.39557170       0.25455780
Hf       8.36046870       2.79495921      10.85079219      -0.25731672       1.62527067       0.84668399
Hf       6.07491005       9.64548376       0.16894818       6.44569617       5.90761578       0.11557682
Hf       3.82260438       0.51722317       3.40896840       0.12181615       2.93211065      -2.05334762
Hf       6.86005558       3.26607294       7.29767863       2.05009926       1.94755857       1.14289200
Hf       1.10691539       8.56759675       0.61497509      -1.51596387      -1.88115545      -1.09217106
Hf       4.82623582       5.35234868       9.67083437       1.73024851      -1.40980387      -2.40465342
Hf       6.79881343       5.06117345       1.29172115       1.06721118       1.22715627      -0.00528489
Hf       7.92149820       0.27569353       9.36898994      -1.01412495      -2.92314747      -0.69908903
Hf       6.63781769       9.18666635       3.85300931       1.76512763       0.61823266       1.34756485
Hf      10.45283762       0.64624905       0.89380257      -6.10357450      -5.85191821      -4.15166595
Hf       1.59358635       5.58838604       2.84264457       1.30357025       2.36823770       2.84275258
Hf       9.68613036       9.63567493       6.60162082      -2.65761706       0.08583072       0.23928648
Hf       1.43967813       2.42637003       1.55775336       2.96367308       1.96057120      -0.02734665
Hf       9.86743085       5.83168987       1.54960109      -3.24926653       2.41732663      -1.23767306
Hf      10.01804861       3.94149988       4.41787662      -0.00985642      -0.67920431       2.51659936
Hf       9.69028175       6.23024657       7.55681726       3.40284189      -0.17299330      -4.41549926
Hf       1.48355366       0.92807708       5.46495040      -0.66215940       1.66422960       0.68158131
Hf       5.62000756       5.79760840       6.04982557      -3.40192040       3.85278489       1.69245077
Hf       4.07658074       3.85304174       3.91911594      -3.35130508       3.67781023       1.21135156
Hf       4.28905089       7.33306145       0.97518597      -2.43701967      -1.35992353       0.68444005
Hf       2.09091618       6.45599605       6.99070159       0.22707797      -0.46757471      -4.18090053
Hf       1.26758468       0.35778480       9.15951412       0.33209951      -2.67280561      -1.80425659
Hf       3.96597790       8.76356665       8.79497802       0.76662487      -0.52687462      -2.88081743
Hf       1.19340020       5.36261124       9.98538611       4.26997046      -2.12509268       1.13709224
Hf       7.11598739       2.66831375       3.91786947      -0.90093584       0.77370014      -4.74139944
Hf       5.96387858      11.09961927       6.15993712       0.63779215      -4.26966806       7.11853190
Hf       3.13612014       3.04743096       8.07232656      -2.43454436       2.30119915       2.27216752
Hf       7.30538594       7.28377785       8.74407485      -2.14740015       0.75725476       0.72284254
Hf       4.81271646       1.60245860       0.15124255       0.61376446       2.86007805      -1.18253792
Hf      10.82169871       2.85746260       7.17072072       0.48123454       1.37108949       0.54445955
O        0.71684418       5.76970541       8.22741694      -3.84176671       1.38527787      -0.60938689
O        9.92651872      10.25536688       1.87316847      -1.87618238       0.68679439       7.64988435
O        7.85130450       3.08521242       5.49036899       1.39958508      -1.56044010       0.13647518
O        4.91318858       6.95042985       8.21635698       4.78445997      -2.71057847       2.08397506
O        2.89893093       7.10242660      10.23845555      -0.20596677      -0.12019795       2.03567073
O        3.87624297       3.57083706      10.15160453       2.67699270      -2.02806608      -0.10292832
O        3.16195537       8.71314843       1.53063111      -3.17590191       1.58071155       1.52106991
O        8.81617747       4.69154705       0.27030533       1.11263867      -1.65253895      -0.16740762
O        6.31386111       4.71204474       4.74929326      -1.84375190      -0.83652349      -1.21319596
O       11.09401170       4.54589529       2.80824132      -3.92754172      -1.27266672      -0.62207686
O        0.17984275       6.47218163       0.10503948      -1.52594472       0.60362038       0.65413792
O        1.08913502       0.63344868       0.35699629       5.25655414       1.93786929      -2.68968072
O        5.93543211       0.43120387       9.97427205      -0.59324230       1.00534863       1.34175990
O        9.06330668       1.85346818       1.40357878      -2.68941237       3.34330642      -0.79139324
O        0.00794700      10.30088052       5.11397087      -2.27173515       0.75308230      -0.55829631
O       11.02709956       4.87621796       5.75936510      -0.72041950      -1.51041560      -1.93766382
O        8.25989994       4.25791199       2.79337208       0.13486276      -1.43535045       2.15245251
O       10.19182561       1.02347923       7.35258391       1.52673676      -0.74767102       0.88917136
O        1.04419507       3.48504469       8.84988518      -1.01195396      -2.23372161      -1.04806502
O        3.41913066       7.69020247       6.95043463      -2.58063927       2.84910910       1.18132514
O        2.68946222       3.68066071       2.54312669      -1.96148461       3.63074177       2.96989383
O        5.32834872       0.37476823       1.42338348      -0.13859941      -1.91766094       1.14540736
O        6.22998155       8.93279152       9.35611603       1.68471084      -1.18563509      -1.26518281
O        8.97981021       6.32903558       9.18465025      -0.44975134      -0.64500703       3.69280484
O        7.56187590       2.25432755       8.68021969       1.33010539      -2.87153582       2.83536184
O        4.61461949      10.06698555       7.48521170       1.97215171       2.04282236      -1.53842489
O        2.87221400       6.16733420       1.78194925       2.40801493       1.77533667      -2.68536046
O        5.73378067       1.80293988       6.34766234      -0.18356925       0.60076338      -0.24856351
O       10.81112714       1.94853633       5.00508035      -1.99387447       3.21799616      -0.22084112
O        6.79924228       4.43859268       9.13829911      -2.47836978       1.91624986      -0.86144797
O        3.00910525       5.21493260       8.90743712      -1.44594326      -0.58869754      -4.21811504
O        6.54275787       3.04575652       0.54578927      -0.25275715      -1.00095740      -0.43023533
O        3.55322452       5.47020308       5.73185343       1.18594891      -0.77888068      -1.81465817
O        1.85083095       0.01406651       7.00009855      -0.85100881       1.22914407       2.31576949
O        5.30471686      10.70852862       4.43818238      -0.18734778       0.03490743      -2.24923928
O        2.82991683       1.34630653       9.19789526       1.91235426       1.09752101      -0.13213526
O        7.80200412      10.66639796       7.54476019      -0.03118914       0.45228425      -1.93418752
O        1.95379079       9.68460287       9.00358280       0.72609422       0.18101525       2.37362824
O        0.40939529       7.52522418       2.18725191       0.78433485      -0.03017716       0.20041319
O        8.33072077       9.82889442       4.95336623       1.07640402      -0.14534149       1.05779050
O        1.48642470       3.99814879       0.41536096      -2.12288565      -0.88671996      -0.04899357
O        4.98341527       4.09695269       7.11890230       0.33732096      -0.30566132       1.60249008
O        2.41282279      10.80416425       4.37218149       1.50999291      -2.00135674      -2.92120577
O       10.62114468       9.54645782       0.07136631       4.91852736      -1.14669177      -1.97206994
O        8.80146474       8.40180529       7.97530295       1.75578967       0.65246062      -2.32043755
O        9.59092004       1.21508904      10.13061490      -0.17219479       0.90925709      -0.33677866
O        3.00669683       2.16851274       4.40591841       1.15425611      -2.53921083       0.37994489
O        5.74931746       8.18543322       5.08665047       0.37022112      -2.45912155       0.25146828
O        7.74898944       0.77967213       3.70704987       0.87931702       1.36725251       0.17853979
O       10.11501268       7.68780571       4.15359905      -4.80796599      -1.27786811       0.36786270
O        1.51409420       6.82863599       4.44226645       3.51717799      -4.49439352       0.11865228
O        6.14173189       6.49814604      10.80148759      -1.51900999      -0.84772795       1.45228516
O        3.26788844       1.75463351       1.71777486       0.02791189      -3.37544526      -1.70495269
O        4.54330816       8.79837699      10.82242136      -3.45597242      -0.60216623      -1.93739670
O        5.13417277       2.69276067       3.15374701       5.30398371      -4.90633631      -0.26824522
O        1.84812197       2.87906270       6.47504378      -0.37995903      -1.05289036       1.72447961
O        7.96876659       6.68766322       1.69886253       2.29114065      -1.63487670       0.33957503
O        8.06272800      10.09399083      10.92343818      -1.52838133       1.23437864      -1.36831327
O        7.83553578       6.32192985       6.91171538      -3.60527864       0.03949677      -0.51763083
O        5.00507702       4.93826751       1.99494289       1.53563571       1.69783278       0.54956913
O        9.08809860       4.00849555       6.91628907       2.67421959       0.25573960       3.00408132
O        6.21000157       8.99014930       2.04087928      -1.34125064      -2.04378419      -1.25170025
O        0.21469008       7.67439498       6.62503320      -1.09097010       1.49380598      -0.13156328
O       11.08603815       1.31704166       2.63475955       1.99539807       1.48796173       1.23077575
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.78536304 stress="0.02100895213612145 -0.00467927380956076 0.009704761995738142 -0.00467927380956076 0.027958276826953937 0.00249489284646039 0.009704761995738142 0.00249489284646039 0.04134763155944811" free_energy=-2694.78536304 pbc="T T T" config_type=melt 
Hf       0.77028761       8.67486781       4.28188774       0.20277025       2.16997444      -1.40048337
Hf       8.46672899       0.22828374       3.84604153       5.07074289       4.33527088      -1.71878284
Hf       8.75830619       2.89088941       0.73447439       3.24128470      -1.10835336       0.69354601
Hf       7.83375115      10.81759109      10.97086951       3.68680907       4.02792243      -2.21461392
Hf       5.23211262       1.75229807       1.15821509      -1.53932287      -1.53866565       2.90286801
Hf       7.27601967       3.43844541       8.62727853       0.26712292       2.08566743      -1.62792153
Hf       2.19005819       9.53155759       0.82053400       1.60114782       1.87923870      -0.14684984
Hf       4.50754136       9.05850207       9.81850401       0.52385212      -2.77020655      -0.40204723
Hf       6.76011872       5.24711793       2.46358434      -5.01821010       2.09243725      -2.60598285
Hf      10.64955460       3.70952782       8.33920415      -0.87977678       1.94517854       0.58099955
Hf       6.39688174       9.61521145       2.01777213     -10.20801433      -6.67853025       2.50266591
Hf       0.38240311       1.68511358       3.66227065      -4.88424205      -2.65479685      -2.57488614
Hf       0.22746324       5.11505428       4.21415521       5.54219764       4.81178258      -1.48876437
Hf       9.76309536       7.12114244       6.57286112       2.21666608      -1.31644397       1.22767549
Hf       1.29658185       3.38797077       0.11649464      -1.46984740      -1.90515857       1.74426805
Hf      10.57165881       5.92632650       1.34461487      -0.21029143       1.00707889       1.70402640
Hf       8.77294896       3.91114705       4.79321721       0.12147206      -6.19811357       4.86216977
Hf       7.59275622       6.87749784       9.64991749       3.10896902       1.09070677      -0.58303694
Hf       3.71342140      10.41300752       3.87007248       1.78636479       1.81572574      -0.85206999
Hf       3.78261356       5.56438842       5.68000435       5.11867424      -2.01110336      -4.60070530
Hf       3.10539910       3.38274563       3.21617254       4.51303709      -0.83890348       2.92094134
Hf       3.10600923       5.97324967       1.43707279      -0.30878453       2.98568329       1.40404400
Hf       2.49721507       2.80903705       6.46253708       1.20476087       0.79990270      -1.06480214
Hf       0.07563433       0.39462091       9.60364677       0.96586978       3.90176784       9.82512339
Hf       2.55021176       7.38551521       7.23597775      -3.87473616       0.21316719       0.99347257
Hf       0.32559381       7.07316596       9.93843373      -0.39293803       1.27377321       0.53636489
Hf       5.65455499       1.22005360       4.89066657      -1.38682691       4.98443194      -0.85328882
Hf       6.96475828      10.21568362       7.41728745      -1.84351438       1.63033622      -0.70096491
Hf       4.71154735       5.67491239       8.95506372      -1.99251107      -2.40458320       0.89340816
Hf       6.68441597       6.56186314       6.46154164      -4.71239511      -0.84709949       0.59031609
Hf       4.41146422       1.27430965       8.55252391       0.56982567       2.46085321       1.57053888
Hf       1.73195389      10.55299528       7.28109574      -0.97349278      -1.47379460      -4.70356477
O        8.51149954       7.74059136       7.88107152       0.19021432       0.25606593       3.74768738
O        2.47621955       9.19477708       3.06920733      -3.60417000      -1.15572032      -3.81290019
O        8.68821479       3.47913434       7.17470594       1.29841422       0.02612325       0.10681352
O        4.29889348       7.32860883       6.74635311       2.11742057      -2.72212472      -4.12425913
O        3.38021548       7.28164723       8.85776443      -0.87175839       0.97643996       4.89059356
O        4.01985130       5.68618939      10.88294897      -0.12965984      -1.00092001      -0.34360845
O        3.93798139      10.79966998       1.08197264      -0.24863886      -1.84999668      -0.22744252
O        8.94404741       1.66298866       2.24404644       0.04040127       1.10570322       0.82571290
O        4.35672578       2.84937287       5.41840466      -1.43357952       1.28944021      -0.45413758
O        8.02273184       5.02440532       3.65246183       2.36095517       2.66386882       0.20834765
O        1.43206902       6.89605529       0.52740165      -1.13727597      -0.31151935      -1.50928896
O        1.81574981       0.36175436      10.55296763      -0.15307373      -2.18927052      -0.61057810
O        9.55804349       1.01326577      10.68104994      -0.73854922      -1.32706869      -0.65312298
O        0.58010821       1.82539647       1.57255051       2.71031100       0.06698296       1.76841066
O        8.01783371      10.31201046       9.03391986       0.10873999       0.13356620       0.43300978
O        2.15328596       4.53271515       4.66996373      -1.21413071      -3.07572742       2.38051183
O        5.11807061       3.44805997       2.12123536       0.92203531       0.48789193      -0.44435277
O        0.24073657       6.76750658       7.88207885       1.10210536       1.18271803       1.11072830
O       11.00926510       3.98534208       1.18402034      -2.47068361       0.80312336      -1.02051749
O        3.00645236       5.20358429       7.63166008      -0.33646990       1.12677267      -2.41492459
O        2.05733377       1.62842757       4.67184932      -1.58011863       2.30016081      -0.24813652
O        4.34829282       1.81290632      10.60075362       0.62752827      -0.16405398      -2.67358513
O        8.28969052       4.83109708       1.10260317      -0.51364243      -0.59369034       0.60719458
O        9.65372788       7.16548547      10.95018766       0.17732202      -0.98096660      -1.69909442
O        9.11097671       3.85077394       9.76352055      -2.34397734      -2.58486908      -0.51514405
O        3.05193656       9.25149519       7.52367737      -0.85206847       1.26386397       2.00442698
O        3.57325847       8.18528394       0.25143188      -0.64733345       2.32871751       0.37443503
O        7.29574672       2.72664987       4.27735914      -0.61412442      -1.43254765       1.27726699
O        7.52302225       5.61999434       8.37069227       0.99546856      -0.85355134       0.34468542
O        3.92771939       5.30538097       3.62229860      -0.20953677      -0.45227704      -3.80088377
O        0.18802068       4.90243085      10.08275760       2.04832622       1.78230562      -1.63581187
O        7.27764457       1.57573811       0.56419099      -3.69002250      -0.84681498      -2.26437882
O        5.16403710       9.13766355       3.48847299      -0.43085353       0.06982053       0.15007941
O       11.01446258      10.52414562       8.16578625       0.67640385      -2.76879584      -5.78386902
O        5.88386905       0.25213931       3.03997179       2.39760662       0.44252142      -0.53313847
O        6.28812174       1.42252322       7.56944148      -0.68809945       1.08885660       1.51565952
O        6.61471643       8.47419671       6.78639636      -0.64729998       2.68999804      -0.58787141
O        5.18856532      10.51614108       8.61946560       0.27654423      -1.84136454      -0.09399846
O        1.66310828       6.96385658       4.61419630      -0.05063792       1.51438382       3.05106585
O        9.99436621       6.81834066       2.98287015       1.99980051      -1.50597065      -0.01668772
O       10.58311164       3.59927909       3.42395693      -0.94881712      -1.35638881       2.12340152
O        6.19816110       4.32200752      10.01079948      -0.29663381       0.34385887      -0.59162641
O        1.94830796      10.30254674       5.25519489      -2.21736090      -2.57937318       1.06747372
O        0.60177995       9.11389207      10.59637731       0.70823790      -0.29537156      -0.34380312
O        8.31133660       6.12776579       5.83661344       1.52255656      -1.72277855      -2.32649410
O        0.57867736       2.50836922       9.59638609      -1.21929163      -1.59190108      -2.49738641
O        3.94672613       1.35915489       3.04023082      -1.05981596       1.49440367      -0.17667624
O        4.31122458       0.01687835       5.63482893       1.15180221       0.12465659       0.01475197
O        7.07731035       0.00688469       5.31621411       3.03922438      -2.19423832       2.05844905
O        6.53023885       7.15903175       2.25433188       0.54323063       0.16240679      -1.66656939
O       10.48663974       5.23585315       5.86526940      -1.54535147       1.15954792       0.59313150
O        5.76259135       6.00810621       4.81603901      -0.35997161      -0.17350835       2.23548295
O        3.62461993       2.92663121       8.08644816       1.11922220       1.03065382       0.54187827
O        5.70721035       7.49436496       9.21587146       1.78194552      -0.09325573       1.15080073
O        2.70241044       4.11213949       1.48306627      -0.88063605      -2.85024056      -2.67442722
O        2.46758000       1.10489718       7.57395274      -0.01052735      -0.88283188       0.35213585
O        7.91490352      10.52359447       1.89077890       5.46219259       0.38805892      -0.46534911
O       10.49802070      10.52561257       3.59532241      -0.23008503       0.34745118       0.04927300
O        5.66850931       4.80854175       7.38267060      -0.59102192       0.70379322      -0.75908593
O        1.28230708       5.70866897       2.47266341      -1.34392398       0.16778002       0.23242193
O        0.68604339       3.53960930       6.71116923       0.09792052      -1.96314992       2.09103304
O        6.27326927       9.62880079      10.89293040      -0.62084820      -0.66557163       1.87476774
O       10.39291902       8.52346009       5.47880009       0.15638915       0.78106361       0.38240893
O        9.70044012       1.57061338       4.76399378       0.25100746      -0.04228655      -0.00855277
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.8620175 stress="0.06160030977154052 -0.012754234742107655 0.018601662228174737 -0.012754234742107655 0.04994393033275249 0.01112486345051029 0.018601662228174737 0.01112486345051029 0.06337401276602125" free_energy=-2691.8620175 pbc="T T T" config_type=melt 
Hf       0.67904829       8.56024710       4.37624879       4.20291218       2.02293335      -4.81197051
Hf       8.50156932       0.22952744       3.69389594       2.18136280       2.51306156       1.11332153
Hf       8.77665982       2.88644545       0.75248569       0.92206091       0.83103988      -0.19620254
Hf       7.78864060      10.76361561      10.86296322       2.23206411       2.66196905      -0.05427726
Hf       5.21376233       1.82209969       1.27348892      -2.62378749      -0.58547358      -1.70405379
Hf       7.37608126       3.33090466       8.56072983      -0.25979536       3.67767574      -1.86366095
Hf       2.04487128       9.54282681       0.91872299       1.44623564       0.49674588      -7.61963861
Hf       4.45746181       9.08853234       9.88944503      -0.29265347      -2.50545710      -0.95881167
Hf       6.80399025       5.39604892       2.45918925      -6.96523120       1.30942759      -3.80260266
Hf      10.64102057       3.78617103       8.43347946      -1.45100192       1.91461691      -4.00754444
Hf       6.22715161       9.52288450       1.88850133      -2.69212612      -2.52876095       3.89879149
Hf       0.37791984       1.64724271       3.67690952      -2.65361638      -3.14823908      -1.73588524
Hf       0.31218664       5.16348273       4.16593136       1.50204118       1.08261218       1.43688130
Hf       9.84534513       7.12818664       6.61377453      -3.33611057      -1.92457184       2.38496273
Hf       1.21125344       3.38005797       0.15292166      -0.40541186      -2.03997034       2.11470518
Hf      10.49442457       5.84278137       1.29810234      -1.45933293       1.64013453      -0.74286688
Hf       8.69843392       3.82052508       4.76595324      -0.99413698      -2.09999003       1.71194432
Hf       7.60834955       6.89757701       9.54436474       1.55765290      -3.11103443       2.60422715
Hf       3.66717167      10.49348244       3.87227896       1.55969620      -3.50217920      -0.97931865
Hf       3.84128479       5.52116923       5.72815522       7.58506103      -4.51750953      -9.19456164
Hf       3.23101557       3.26901862       3.25022502       2.23216274       4.44117243      -0.14744441
Hf       3.10781085       6.13670957       1.39136787       0.15936874      -1.10856529      -0.70358953
Hf       2.47115980       2.81275736       6.43969085       1.03314832       2.78652999      -0.50215143
Hf       0.08239828       0.54047927       9.68524199       0.14833644      -1.15394281       1.05262376
Hf       2.44550928       7.27156560       7.24916144       0.83129042       2.07737913       4.21146648
Hf       0.37595916       7.04082068       9.98894503      -0.94908700       5.76420171      -0.22237796
Hf       5.73568870       1.27065232       4.88555372       2.92557519       3.46339746       1.80159562
Hf       7.02569675      10.12943851       7.40602622      -0.94017556       5.01349617      -1.45590135
Hf       4.61642766       5.70215249       9.06554804       0.37103732      -3.20793789       0.63574099
Hf       6.66934169       6.66974789       6.47166325      -1.78153953      -4.50909030      -3.16060438
Hf       4.37198300       1.31693081       8.54165977       0.57150359       2.44937434       1.09219161
Hf       1.82817621      10.60604907       7.35859200      -1.51346268      -3.30336763      -2.37299990
O        8.46431024       7.73408332       8.15665753       2.06938121       0.98246308      -1.67287550
O        2.20650579       8.98143822       2.60134863      -0.65769930       0.58884269       7.09688726
O        8.97095606       3.52134708       7.31666027       0.08554535      -1.44146528      -1.39618029
O        4.21620719       7.24827452       6.40781519      -2.32635857       2.23276994       2.49717286
O        3.12304952       7.01103788       9.35389766      -1.09481133       0.73672113      -3.96973157
O        4.24806718       5.43621602      10.94520100      -1.63606139       1.58159902       1.55503479
O        4.25735629      10.74204839       1.07394366       1.21834847      -2.71624921       0.77654948
O        9.06273954       1.80649469       2.28953131      -0.55141688       0.02860700       0.58316460
O        4.31003908       3.13991376       5.41987616      -1.44168658      -1.65079348      -2.30138983
O        8.18097550       5.21953739       3.48056119       4.40992965      -3.87493761       4.70185144
O        1.29026763       6.96793943       0.68191222       0.60064239      -0.93012820       0.94343657
O        1.96669580       0.01422146      10.69991473      -3.22425071       1.20161571      -2.10237015
O        9.41193178       0.96180423      10.67043172       1.81497734      -1.00929531      -0.13909102
O        0.99263890       1.75111691       1.61078892      -0.09406593       1.04044829       1.87288686
O        8.19324416      10.43721507       8.93993290      -0.37489677      -0.05115710       1.67101363
O        2.14092210       4.51901763       4.60610001      -0.57101378      -2.39073843       2.23824328
O        5.11387690       3.68307957       1.93604685       2.37109063      -2.66796942      -0.17525019
O        0.35517979       6.79915442       7.92902368       0.31689167       0.67911997      -0.51791270
O       10.59981815       3.85797742       1.00310039      -0.21506476      -1.55208044      -0.19003381
O        2.82533381       5.35298069       7.30812369      -2.53938897      -0.31362510       1.88060169
O        2.19418081       1.76247755       4.57840373      -1.65252219       0.15585168       0.07332917
O        4.14593328       1.50406723      10.43227517       2.17209196       0.54302495      -0.45651061
O        8.33075076       5.02303744       1.14514381      -0.14997977      -2.95523630      -1.50597239
O        9.57874123       7.18847722      10.99147217       0.93470661      -1.14594885      -2.21188959
O        9.25432347       3.34456875       9.68134830      -2.78169817      -0.75513607       2.13150164
O        3.16920472       9.27803974       8.15074485      -2.52109905       0.15402091      -0.02714923
O        3.40344103       8.10941414       0.27840551       1.87559677       2.23348796       0.95926479
O        7.05452743       2.74689942       4.41593372       0.52959725       0.06376026       0.14996767
O        7.97116956       5.34586540       8.27123670      -0.99738740       2.13555958       0.86760181
O        4.09471044       5.22026715       3.34528429      -2.29185664       0.46217706      -1.83532690
O        0.55027143       5.26246668      10.41079570       0.52842813      -6.37579974      -1.20806358
O        6.94383284       1.49574757       0.48075838       2.43507623      -0.57776807      -2.33198909
O        5.16909407       8.98149498       3.65305007      -1.71264848       3.18729892      -2.94801239
O       10.94567351      10.92542229       7.70884911       3.08527577       0.22960323       3.22829802
O        6.28984993       0.33858657       2.77821349      -0.72218410       1.11998622       2.22969033
O        6.31936438       1.81620533       7.22028323      -0.50234587      -0.72019417       2.00860289
O        6.52472314       8.52247431       6.87692681      -0.62046443      -1.29849428      -1.57836806
O        5.21858704      10.50611299       8.34032056       1.19727301      -0.09369807       1.75464951
O        1.95434172       7.00534601       4.39470616      -2.55127241       2.27881528       3.87216418
O        9.88094099       6.61067656       2.84934466       2.09700304       1.38208084       2.88840176
O       10.75078869       3.42330015       3.56082186      -1.02595620       2.05355880       1.76330038
O        6.28425892       4.56346963       9.94665375       1.08017922      -0.49613586      -2.34762476
O        2.10240633      10.11085929       5.39409713      -0.75263071      -1.46726410      -0.30923748
O        0.91831047       8.84821685      10.50001359      -1.36009897       1.58760447      -0.84002257
O        8.25111466       6.19037182       5.42445596      -0.87930698       2.81322640       3.68268131
O        0.56596340       2.46921234       9.44264227       0.93841724      -1.58396823       1.30189946
O        3.92762475       1.50491317       2.79086392       0.48697367      -2.55455626       2.39998230
O        4.74195961      10.82416377       5.43976061      -2.38611526       1.21698094      -0.43370260
O        7.23942981      10.74239028       5.36066322       1.29759317       1.81159668      -0.77854163
O        6.60757183       7.18471570       1.82770070      -0.42926792       2.05928464      -0.04555843
O       10.23902136       5.42564723       5.95206865       3.55084040      -1.92452281      -1.87959906
O        5.64002041       6.26061884       4.83308464       1.46502519      -0.55660839       1.21200092
O        3.88986996       3.13877969       8.15604551      -1.71276691      -0.96814143      -0.48319480
O        5.74691416       7.52673556       9.04055019      -0.64616941      -0.97472696       1.20167591
O        2.83105101       3.81490407       1.03793706      -1.48826070       1.20885879       1.74955304
O        2.25570809       1.27590567       7.61001900       2.24845940      -1.23832255       1.02992329
O        8.26875464      10.43790273       1.83645765      -1.36115846      -2.36849616      -1.97838963
O       10.70484830      10.73560566       3.87116367      -0.16128162       0.19457480      -0.97546659
O        5.45394697       4.59459220       7.04363030       0.81903802       4.75006898       1.39021153
O        1.12424125       5.70144050       2.58434777       1.18945328      -1.58034193      -2.79740604
O        0.59264490       3.19221935       6.76483603       0.12775650       0.53119399       1.04724124
O        6.44504439       9.20253293      10.95525308      -0.54059337       1.30822545      -0.31071641
O       10.67055268       8.63412313       5.80157918      -0.82864763       0.19012903       1.38763553
O        9.37968480       1.64114253       4.96378129       0.71279536       0.59096521      -2.22083060
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.19032215 stress="0.056809016695395786 -0.020991409082730762 0.0018144676574723864 -0.020991409082730762 0.05489336853266858 0.009610424425187069 0.0018144676574723864 0.009610424425187069 0.04691725350009552" free_energy=-2698.19032215 pbc="T T T" config_type=melt 
Hf       0.57229139       8.45679154       4.46416212       2.44550343       3.02384361       2.33711262
Hf       8.67329667       0.29376870       3.41654986      -2.62208822      -2.54373103       0.36972963
Hf       8.68593844       2.81621887       0.76906969      -3.85718987       1.23898634      -2.21578558
Hf       7.79508788      10.73414171      10.68106360       0.59512016       1.60303499      -0.48280880
Hf       5.14848686       1.85100600       1.34740893       2.06261355      -0.20064702      -4.88916247
Hf       7.57850744       3.26412070       8.34016594      -4.21051219       1.39017353       0.45226987
Hf       1.76343967       9.53791779       0.86928922       0.49892166      -0.20575593      -2.70698538
Hf       4.41318797       9.07705152       9.99236821       2.88965945       2.24722596      -1.13148492
Hf       6.73782175       5.72896539       2.35617254      -0.85610589     -11.69377970       3.80227007
Hf      10.61625154       3.97701021       8.42571040       1.28718098       1.15784012      -1.03905635
Hf       5.87701491       9.16907047       1.75512001       2.16580903       1.12078899      -4.56324058
Hf       0.26898822       1.49013323       3.63836777       0.72005528       1.52301549       2.12343874
Hf       0.57622418       5.34753329       4.13982044       1.07182168      -1.34384196       3.03144341
Hf       9.90385176       7.08206842       6.79313133      -1.36063526      -1.36736977       1.31229813
Hf       1.13119037       3.20752244       0.32986349       5.46184011       3.24147955       5.87140973
Hf      10.27332620       5.74920361       1.25397202      -0.15294518      -0.08054750       0.15716151
Hf       8.65020452       3.49831358       4.87376323      -0.22211587       0.83615527      -0.32285883
Hf       7.73884162       6.81748228       9.45850262       1.33197945      -1.36823300      -0.41946713
Hf       3.54261407      10.51396392       3.88365371      -0.47495283       0.73172378       2.91844599
Hf       4.20391819       5.34083353       5.51683924      -1.20653449       1.65182606       0.71784035
Hf       3.46008016       3.19995420       3.28056997      -3.61191397       1.19777149      -1.18524229
Hf       3.06929186       6.43043984       1.27174762      -0.56940867      -3.62634680       1.01572168
Hf       2.39312294       2.95373991       6.42469754      -0.25920266       1.85983802       2.08413095
Hf       0.07654380       0.71992515       9.85759536      -0.73704158      -1.01962854       3.73311110
Hf       2.18356270       7.14773176       7.40806143       0.90794124      -3.04994392      -4.11228717
Hf       0.50176424       7.13728126      10.05158015      -0.20574941      -0.31084417       0.46241308
Hf       5.99467771       1.46552203       4.95429536       1.10491852       1.70499271      -0.06084816
Hf       7.15883404      10.13136054       7.29256957      -1.60247523       0.58723658      -2.29533508
Hf       4.42258882       5.57871573       9.31444532       1.07822583      -3.02817456      -4.84362565
Hf       6.56585447       6.76158057       6.40951773      -0.05596168       4.08735843      -2.68966240
Hf       4.39605571       1.51171011       8.54235754       4.17532699       0.56138654       4.39980319
Hf       1.96077889      10.52856036       7.38965449      -1.93297091      -1.40900892       0.10001575
O        8.69313292       8.09745648       8.25470213      -2.87004204      -1.68788378       1.22092258
O        1.70537790       9.47072897       2.75276346       0.43411470       0.15993000       3.45285246
O        9.01431254       3.07583456       7.17153523       1.40210984       1.17133245      -1.86154015
O        3.84567065       7.32607756       6.45329051      -1.03499904      -1.18161371      -0.03804347
O        2.69243989       6.61872920       9.25559138      -0.59233516       1.71037881       0.45539412
O        4.38763265       5.78879235       0.01397132      -0.93823366       0.34398329       4.29096564
O        4.47002360      10.52253549       0.64534502       1.80048080      -3.27780168       1.44809805
O        9.18825760       1.93892844       2.30889894       1.30932033      -1.88334858       2.54547971
O        4.59188877       3.08971391       5.02211386      -4.16847716       1.09229676       0.42802501
O        8.15935207       4.90543318       3.36706755       2.59513565       1.69626191       0.74902451
O        0.94864408       7.27295225       0.92224981       1.18833157      -2.00294676       1.24079520
O        1.53603285       0.06695879      10.94538016      -0.32227837       2.71158729       0.58281434
O        9.71810998       0.54058123       0.20744895      -0.15146941       0.74309971      -2.46915106
O        1.57829492       1.85448273       2.35082445      -1.25809115       0.31746315      -1.13073764
O        8.36461531      10.53189169       8.63996440       0.67309840       1.37485103       3.00219217
O        2.16875522       4.24970652       4.74800669       2.29660504      -1.37994671      -2.27983400
O        6.24714580       3.52091401       1.85589759      -2.96262291      -1.48357716      -0.34891940
O        0.12729869       6.83854278       8.24048145       2.06391333      -0.23274010      -0.97717941
O       10.46886847       3.85226156       1.10561294      -1.61634312      -1.71636375      -1.99894117
O        2.25840974       5.02280908       6.87621416       2.28064935       1.74970574       1.14377954
O        2.01389588       1.59936930       4.81774988      -1.25476592      -0.09402096       0.37541528
O        4.42051463       1.28989554      10.64307666      -1.08040353       3.21262938      -3.26466212
O        7.96893909       4.72607404       0.82409425       2.20577066       1.82907870      -0.21871606
O        9.62893930       6.49168321      10.54056434       0.62780332       0.87364270       2.22426316
O        8.56950855       2.58578406       9.78807321       2.55740886       1.13323307       0.15053993
O        2.64810674       9.63865516       9.00982304       1.95094691      -1.12698152      -1.78566232
O        3.47171249       8.37482200       0.80555568       0.12909179      -1.82812487      -1.33790756
O        6.68189160       3.39466963       4.51140984       3.93047359      -1.35783492       2.00489198
O        8.86265879       5.53506380       8.26695780      -0.38663844      -1.14057638       0.00878644
O        3.86840215       5.26830183       2.73741660      -0.39725392       0.73023483       0.28306560
O        0.87205452       5.01767124      10.00491345      -1.57447221      -0.79095451       1.90112533
O        6.78027608       1.38373354      10.97789594       2.01558715      -1.31136659       2.58506736
O        4.61850030       9.11744877       3.09279843      -0.70008490       0.48779087       2.44328522
O        0.41511127       0.44042867       8.09530397      -0.00223107      -2.33808269      -2.85324524
O        6.68367566       1.00889345       3.18400921       1.15625838      -1.73960865      -1.26864307
O        6.16519747       2.05610251       7.35048772       0.55951023      -0.59383450       0.72001746
O        6.14310199       8.61609273       6.55407197       0.77333056      -0.92877735       0.85015884
O        5.44410627      10.62714944       8.65575188      -0.62840630      -0.12625715      -1.19945684
O        1.56515987       6.86272468       5.37051992      -1.31778927       1.86137021      -2.77924127
O       11.07977825       7.05892018       3.30086273      -1.87890643      -0.80831587      -1.36159281
O       10.52274786       3.79712647       4.11966453       0.60238249      -2.45444609      -1.36342745
O        6.47458760       4.99737071       9.07665199       2.11566159      -0.72443253       1.31796025
O        2.23503501       9.64294161       5.61656627      -0.00517266       0.55942716      -1.65220805
O        0.75380547       9.04278522      10.35237605      -1.92555181      -0.86268362      -0.48375392
O        8.33385472       7.28759468       5.76703420      -1.66673825      -1.20337754      -1.67574845
O        0.71581053       2.71945795       9.70216643      -2.83609595      -3.42026952      -1.25669970
O        4.27624607       1.18796924       3.13331552      -1.49492188       0.92671930      -0.92387257
O        4.74062517       0.05830291       5.37483625      -1.55565229      -1.26659935      -0.42380087
O        7.89306884      10.82890852       5.33060618      -2.58870538      -1.01170557       1.21498016
O        6.51087011       7.25726317       1.54490288      -1.09041558       7.22031010      -2.69995409
O       10.66762155       5.41887561       5.97510338      -0.99295911      -0.01275168      -0.36587221
O        5.65192109       6.16113706       4.31827777       0.60701392       0.02812045       2.90279769
O        3.82031659       3.42601580       8.14081828       0.01271974      -1.38910903       0.19187225
O        5.40991639       7.21686382       9.15174983       0.85267640       3.12794532       0.84237897
O        3.19572606       3.29801790       1.01997185       0.49457452      -1.33450954       0.90140164
O        2.77870499       1.05490171       7.67711019       0.54698584       1.76610427      -1.87382795
O        8.24284466       9.77277256       1.30470768      -2.95046639       0.95022900       1.47328207
O       10.68739082      10.68653632       3.84763766      -0.30719422       1.05081521      -0.87262426
O        5.25533073       5.57044106       7.23123300      -0.62249548      -2.37602972      -3.24788953
O        1.29797838       4.65440394       1.96929371      -0.41902966       3.53555301       0.44874194
O        0.69446035       3.02179233       7.34071155      -0.49132086       0.14500378      -1.23460474
O        6.44536472       9.18262726      10.44870833      -0.21306528      -0.73546851       1.76843891
O       10.90555717       8.65832891       6.40093205       1.50836783       1.10201245      -2.63992716
O        9.03845168       1.56666182       4.72753400       1.74619256       3.69440633       0.78810573
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.22920233 stress="0.060707602630872194 0.003716225922100286 0.00028125629481161383 0.003716225922100286 0.07889864559182064 -0.0020074918384428843 0.00028125629481161383 -0.0020074918384428843 0.07569648940417245" free_energy=-2685.22920233 pbc="T T T" config_type=melt 
Hf      10.48891475       8.73570088       3.87681000       2.67342915      -1.13431781       0.25198236
Hf       7.60239544       0.01868385       2.99204852       1.45326194       0.38681704       0.53187054
Hf       7.74636232       2.55819042       0.60998987      -2.64458961       0.28876386      -1.35213285
Hf       7.48010896      10.11175544      10.51410787       1.79406679       3.23447599       1.20111596
Hf       4.48147754       1.62776990       0.63413611      -1.12515477      -1.77382533       0.09131233
Hf       7.16425411       4.91345071       7.74297212       4.13421904      -0.08489503       0.50092559
Hf       1.88606348       9.58807699       0.98185207       2.23138677       3.12214548       0.46004481
Hf       5.06223331       8.78194905       8.75865552       0.35985752       2.20152986      -1.09595173
Hf       6.07324317       5.03443862       2.39161522      -1.38237357      -0.39242744       1.89661877
Hf      10.69777834       3.27272904       9.41212260      -1.79598873       1.24070298      -1.25858730
Hf       5.16486760       8.82885745       1.57929492       2.66160678      -0.04641736       1.36125603
Hf       0.38196704       1.13832987       5.06389376      -2.67949193      -0.05303433      -3.22980720
Hf       0.61679081       5.61497758       4.57267954      -1.47994025       0.46621038      -0.68719999
Hf      10.30789340       7.22267010       7.15947604      -5.77039754       1.29953326       0.08330776
Hf       1.32165290       2.60841504       0.76948666      -2.94356772      -6.80739906      -1.09175181
Hf       0.15761209       5.59955286       1.53337652      -3.23032753       4.96669041       2.76102066
Hf       9.08822878       3.22866414       5.35920327       1.13268336      -1.93533499       1.35945000
Hf       8.50723097       6.26548998      11.01182613       0.22304976       2.62538174      -3.26881315
Hf       3.41028785      10.82387132       4.08168925       0.28409416       2.97064640      -2.65818633
Hf       4.42590216       5.25740082       5.55025937       1.59007347      -1.27114265      -0.28392376
Hf       3.02402136       3.56596214       3.29870223       6.81292566      -7.11679035       5.34855384
Hf       3.29001214       5.66777800       0.94823489       0.95581207       2.18431319       0.06274987
Hf       2.29199049       3.50674042       7.11622576       1.20450228      -1.89417616       3.10945557
Hf      10.48169562      10.36104126       9.64062972       1.88718913       3.31512055       1.51703773
Hf       2.57568600       7.57804615       6.37926909       0.40721018      -0.13991234      -0.41250725
Hf       0.61701840       7.32614554       9.92800155      -3.68187789      -0.40538317      -1.23704463
Hf       6.21911896       1.82910734       5.41426815      -0.35295478       1.76928034       0.09205038
Hf       8.54753458      10.71997779       6.80110155      -0.56307657      -1.02982784      -2.36601233
Hf       4.53456353       5.52642725       8.90965560      -3.20348090      -1.97872098      -0.35658232
Hf       6.54213120       7.88457346       5.39049590       1.35242894      -0.26697269       0.67354496
Hf       5.28826281       1.56417843       8.77350832       3.69521863       0.47373249      -2.99418065
Hf       2.44266468       0.11795937       7.38280445      -6.67660625       3.38567694      -0.05999843
O        7.16104130       9.06131946       7.05660129      -0.80681215      -0.29426093      -1.14253908
O        1.11267269       9.47822035       2.55583932      -4.26850498       1.47616868       4.60722816
O        9.08204229       3.72746881       7.68320525      -1.11101854       1.23334705      -0.72413040
O        2.86523855       6.36768608       4.77437086      -3.79765181      -1.59888636       2.72043606
O        0.99565700       6.91552621       7.79570490       1.62827768       1.20009381       1.22893153
O        3.23486150       4.99726597      10.38121172       2.73257017       0.99832122      -2.04443398
O        3.80433172       1.21582335       9.88532530       0.90046684      -0.15936286       4.44995920
O        8.50251056       1.49195184       1.91653538       1.37487761      -0.78929174       0.16319712
O        5.20670325       3.67589542       3.67666039      -0.51620282      -0.90670057      -0.94533155
O       10.22555465       5.24681225       3.11394512       0.83336944      -0.64888558       1.04833337
O        1.59047262       6.52480289       0.32847696       2.21354337       0.50320972       1.57241287
O        2.14126165       0.38868690       1.16662050       0.04484803       2.30818428      -1.51244957
O        9.34685458      10.41852656       0.18890549      -2.38624082      -0.76130207      -2.50061094
O        1.85336532       1.85401677       3.51751170       0.26024507      -0.30031999      -0.42721670
O        8.88208806       0.02766473       8.65353318      -0.14853775      -1.52987663       0.32283162
O        2.88345045       3.59644148       5.30724523       1.90586538       2.94324370      -4.52276604
O        5.71723010       3.48001015       0.74394988      -0.70512019      -1.64835798       1.98951650
O       10.39938641       8.73855592       8.71867925      -0.17971386      -4.24112573      -1.68421730
O        0.28156267       4.20748511       0.06147474       0.41511770      -2.07360608       2.09234622
O        3.14366961       5.36182428       7.44403249      -0.27205076       3.80116065      -4.00182805
O        1.02427630       2.04732012       6.42010097       1.78729341       0.11334765       2.27767096
O        6.98980311       1.40790456       9.90754941      -3.30970648       0.22872542       2.64237282
O        7.96343915       4.82423105       1.19145052      -0.40476192       1.23366024       0.03677247
O       10.27805795       7.42275451       0.79008598      -2.90566720      -5.47119862      -1.41086104
O        8.70583655       3.00668606      10.25915406       4.70168765       2.02762653      -1.28895119
O        3.29338767       9.69022388       7.46406767       5.47883858      -7.99049795       1.41076051
O        4.76281296       9.68028077      11.00377738      -0.12416414      -1.56458837      -1.70593359
O        6.60574000       3.92594443       5.90015649       1.33077093       0.96967696       0.41243389
O        8.24258086       6.56619680       8.39707699       0.12250530      -1.70298976      -0.67123394
O        4.04605241       5.51786167       2.89170591      -0.33303131      -1.04955178      -3.87451939
O       10.27733041       5.81073533       9.63163884       0.50822399       1.42045364       1.67047406
O        6.90460232      11.07114214       1.03105569      -2.08777435      -1.63420052       0.85563081
O        3.44193946       9.35275938       2.31381584       2.31019322      -1.77866275       0.87946864
O        1.10597082      10.93884658       8.73877840      -0.27642034      -0.41599018      -0.58968005
O        7.73577642       2.07037795       3.97229501      -1.49743552       0.36431763       3.41163461
O        6.78422154       2.07874993       7.35582115      -1.29963652      -2.92013990      -1.86568658
O        4.23842630       7.98549598       5.31862364       1.87129631       2.16920038       2.23429664
O        5.71214281      10.62063751       8.74088647      -0.43486489      -0.64272996      -0.16585295
O        0.19185995       7.46781863       5.43294201       2.60436764      -1.24123883       0.12334170
O        0.62471194       7.30654211       2.92586858      -1.01470271      -2.97895265       1.02878473
O       10.38584139       2.54584578       4.10461424       0.71285156       0.16145972       0.58630939
O        6.26078856       5.23106520       9.62970604       1.82197424      -0.77437462      -1.05671755
O        1.61622110      10.39553859       5.57929054       1.39504658       1.87155017      -1.92630963
O        0.40824590       9.07214139      10.95684321       1.55172142      -0.49039425      -2.42714127
O        8.73102456       7.07978263       5.50886880      -1.39623781       0.64192988       0.05768468
O        0.35051302       1.53636730      10.40119159      -0.35808257       3.74577236       0.96581937
O        4.42671766       0.52297846       2.52753880       0.57961830       1.03701751      -1.31882167
O        4.16327481       1.39000133       4.87439302       0.94425713      -3.43175681       1.05748167
O        7.00140966      10.97394115       5.16171354       0.41662624       1.64749441       0.22389670
O        5.67546554       6.87918450       1.06588258      -3.09160208      -2.06815778       1.92850576
O        0.02806771       4.48354007       6.14966656       0.42964074       2.24372556      -2.49410024
O        5.95617205       5.85972859       4.51449770       1.65454580       3.30548283      -1.37950448
O        4.47059585       3.52493244       7.68968009       2.55137888       2.73623213       1.63259930
O        3.73984244       7.33594959       9.06980728       0.03771262       2.04841867       0.30394246
O        3.03385129       3.06184069       0.23865660       1.10524424      -0.59175045       3.49455187
O        3.27038349       1.76201781       7.64283122       0.52679819      -0.40806541      -0.45316677
O        6.46802769       9.04026629       3.31371242      -1.05515216      -0.09215864      -0.21340224
O        9.14811627       9.89963772       3.25770463      -0.72735992       1.08513174      -0.32604785
O        5.70268964       6.65562006       7.16548148      -0.36861406      -1.51989985      -0.32784855
O        1.67369740       4.65166641       3.05922679      -5.21348312       3.68976048      -3.88445318
O        1.40191867       3.83288538       8.74155903      -3.34204167      -0.64734553       1.97220166
O        7.23728298       8.18212422      10.90680542       1.50467237      -0.00779222      -1.00897716
O       10.01445781       9.46245896       5.94250097      -1.23699606       1.62636292       0.28984201
O        9.64028850       1.49500849       6.23051437      -0.91004572      -2.05710605      -0.74655388
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.02636817 stress="0.04513733476143856 0.006236506119413224 -0.0040215040191903416 0.006236506119413224 0.051233229922562115 -0.0029716135650654477 -0.0040215040191903416 -0.0029716135650654477 0.054704028639636984" free_energy=-2686.02637191 pbc="T T T" config_type=melt 
Hf      10.52174275       8.68711727       3.91144517       0.68023411       0.91365403      -2.69860485
Hf       7.59184619       0.02669217       2.97468844       1.38153983      -1.80028893       1.42523259
Hf       7.65996660       2.60899784       0.59682406       1.97542728      -1.18075794      -1.82855686
Hf       7.48817970      10.13137820      10.44005845       1.25233890       3.59420258       3.80613163
Hf       4.52993386       1.61603794       0.65049285      -0.51027236      -1.52047167       1.77014894
Hf       7.18243980       4.96192892       7.75214449       3.02539003      -0.29233491      -0.35078508
Hf       1.89828083       9.54834597       0.99243430       2.08948545       1.05484981       3.54868179
Hf       5.09940641       8.78185219       8.76801116      -0.65090700       0.51272900      -2.08486723
Hf       6.01019629       5.04616403       2.41294263       2.40425455      -0.44610353       2.21080501
Hf      10.70299692       3.25999475       9.42969571      -0.13497495       3.38757747      -2.14885469
Hf       5.19377613       8.81623034       1.58464013       2.34152802       0.50865836       2.35360598
Hf       0.40940173       1.13490135       5.02448518      -1.84828411       0.68928905      -1.04144722
Hf       0.63153832       5.64066420       4.54764393      -1.63870523       1.72600526      -1.21071440
Hf      10.30137280       7.20420895       7.21682061      -6.23817423       0.38780823      -0.01474143
Hf       1.29878445       2.54336805       0.76305837      -1.64812542      -4.54619181       1.54274564
Hf       0.12976897       5.58785111       1.61101951      -2.70529526       4.19072298       0.95480324
Hf       9.09255188       3.27942135       5.37130366       0.06761677      -4.15087431       0.76754194
Hf       8.48698087       6.22205331      11.03796726       1.01121453       3.91581879      -4.02352205
Hf       3.40685066      10.81607537       4.11359423      -0.31268571       2.69537163      -2.24565957
Hf       4.44311073       5.29258325       5.50883769       3.94753512      -1.96845044       0.45124035
Hf       3.01798027       3.52126145       3.37755859       2.51463557      -3.67784368       3.86284329
Hf       3.28888518       5.63268687       0.91065759       0.96621283       1.99789983       0.18649812
Hf       2.25831510       3.54347756       7.12275512      -1.53223625       1.04897525       0.94256074
Hf      10.52302766      10.36744434       9.59289893       3.16984229      -0.61797157       1.98896928
Hf       2.56551041       7.56146748       6.26906656      -1.52794634       0.43055953       2.89671085
Hf       0.66973596       7.33345076       9.98016297      -5.00735090      -1.85871160      -4.22442299
Hf       6.13457540       1.81533939       5.36597900      -1.78735546       4.31209751       0.91571822
Hf       8.55414159      10.68601628       6.84187889       1.20445039       0.93920614      -2.41920444
Hf       4.55862969       5.54748419       8.86742064      -1.57791481      -1.78513735       1.40064805
Hf       6.54576498       7.92452596       5.35432823       2.53509007      -1.61073097      -0.70225576
Hf       5.32763051       1.56472291       8.77420720       3.44210657       2.27655776      -3.45413442
Hf       2.45798488       0.13212218       7.40859392      -1.14601011       2.13872608      -0.02039618
O        6.98349011       8.83624497       7.02002198      -0.31336876       2.72772711       0.65522562
O        1.02691808       9.52816906       2.61139337      -3.06572934       0.58277938       3.26206606
O        9.01753913       3.56470067       7.54959035      -0.63511265       2.58709572      -1.56407177
O        2.86883279       6.24525710       4.74358462      -2.62463403      -0.82966135       1.34259879
O        0.83132294       6.78999827       7.90821643       4.07725342       0.63934156       0.87079209
O        3.26888922       4.92933706      10.39774252       3.92628896      -0.08785310      -2.63597889
O        3.86798451       1.46228712       9.92434056       0.89623783      -2.08560942       1.61776276
O        8.41322014       1.50892216       2.12753147       0.15552464       2.87980321      -3.99665545
O        5.18207339       3.59478037       3.73936716      -1.41408753      -1.30640366      -1.10523420
O       10.22962417       5.29219061       3.16281820      -1.56960790      -2.32253640       1.67333566
O        1.73235120       6.42974884       0.05881774       0.77353468       0.94976725       4.27362589
O        2.03214821       0.24726427       1.02806614       0.23385416       3.24154291      -1.36700104
O        9.19961446      10.51776620       0.19330491      -0.89486498      -1.31519883      -2.86731444
O        1.79534843       1.73383115       3.49254806       1.17315280       0.86162858      -0.22701089
O        9.05528070       0.03430351       8.75444804      -3.43749880      -0.65299826      -2.53369647
O        3.10660914       3.41255975       5.32833739       0.93961970       3.70717300      -3.90119006
O        5.75618827       3.45938717       0.78956204      -0.20408461      -2.40160024       1.11044777
O       10.39181828       8.69638038       8.48312627      -0.31469320       0.68125327       1.55034222
O        0.55391876       4.23249995       0.13318416      -1.19860735      -1.25528194       1.11486794
O        3.19389067       5.23617704       7.53514652      -1.45543640       6.54452959      -5.19133678
O        1.11846097       2.01959830       6.46950286      -0.73805464      -1.50526698      -0.01662015
O        7.07892381       1.24724294      10.17419174      -2.79143699       1.42982101       0.62157157
O        7.95493867       4.95939510       1.22179357      -0.44537328      -0.89937426       0.53346852
O       10.23783376       7.28728767       0.77435280      -2.09748875      -3.81781818      -1.70577086
O        8.85576921       3.20908858      10.13164877      -0.19901024       0.48006069       3.02818271
O        3.17762957       9.42123633       7.44057776       1.52732437      -0.65769343       1.22743002
O        4.78727665       9.73554658      11.07658132      -0.63506867      -1.13192486      -2.21643867
O        6.50126055       3.83801455       5.85444236       1.07297814       4.04008618       0.68898344
O        8.16995708       6.66572746       8.16774593       0.51699754      -2.49636611      -0.78453834
O        4.22051008       5.39304626       2.72780271      -5.40048110      -0.39663392      -2.24533132
O       10.21607071       6.00299259       9.59849694      -0.41987656      -0.26897809       1.66052529
O        6.62367943      11.09164805       1.18625048      -0.98378799      -1.78965284      -0.08801935
O        3.41483810       9.15485512       2.46025456       2.61347627      -0.45994449      -0.31133036
O        1.12547673      10.93209495       8.73803810      -0.42992376       0.28718039      -0.47619102
O        7.71068727       2.16008790       4.23665345       1.39131865       1.93460552       1.23621739
O        6.65267405       2.19998975       7.26888906      -0.98475832      -4.30181663       1.22189269
O        4.19761419       8.01059669       5.67141423       2.52179683       1.38340486      -1.92993178
O        5.52313490      10.69343979       8.67873585       0.17785948      -0.33709419      -0.40909148
O        0.20110985       7.44608414       5.42761202       1.83678088       0.12394271       0.69900442
O        0.38382375       7.18977334       2.86733963       0.84888078       0.59334807       1.53476168
O       10.45627669       2.40649890       4.00524220      -0.85983448       1.22269176       2.14899894
O        6.39788763       5.22264879       9.67916358       0.60349456      -0.04279953      -1.73878606
O        1.82519598      10.60524489       5.57313171       0.33535889       0.36695009      -1.60910492
O        0.57511555       9.05798302      10.80904395      -0.50381514       0.85775494      -1.41622843
O        8.45680287       7.11226897       5.42049984      -0.92737295       1.15754070      -0.34548913
O        0.31904712       1.78959202      10.43619941      -0.76972141      -1.04378073      -0.40773384
O        4.23474509       0.78814685       2.64503466       0.34324271       0.52703434      -3.03094756
O        4.16885072       1.24034658       4.98398375       0.33890455      -3.04761247       1.37581562
O        6.89304952       0.10219310       5.00515810       1.52635936      -2.95567477       1.19604353
O        5.56875129       6.92508312       1.12808308      -2.42069606      -1.93787762       0.87652204
O        0.26562101       4.63542019       6.07371590      -0.64508601      -0.42510094       0.05732483
O        6.03915281       5.83877572       4.26120200       0.03517024       2.74776857       0.74078881
O        4.52927286       3.70288160       7.90160331       4.52715679       0.96655801       2.19230626
O        3.75272768       7.46661981       9.06809996       0.22275294       0.04549285       0.91558347
O        2.99681581       2.84070266       0.16000506       1.30317543       1.23142103       4.05311827
O        3.25860866       2.07563175       7.51543302       1.90771516      -8.62425835       1.62835262
O        6.56319181       9.08499419       3.41658374      -1.95010175      -0.63254915      -0.27850056
O        9.19924936       9.88111759       3.08085088      -0.02659043       0.07508414       1.16586867
O        5.49290614       6.68425147       7.05564172       0.97932105      -3.28464406       0.52120718
O        1.49979655       4.80951498       3.02452675       3.31155322      -2.39083904      -3.74887897
O        1.45204777       3.90436543       8.75963953      -4.21569011      -0.93980915       2.40476784
O        7.22318337       8.20853604      10.90465025       1.15930293       0.34356356      -1.33251259
O        9.99801765       9.59680917       5.99550188      -1.40116682       1.12152686      -0.31224518
O        9.65445553       1.42664550       6.38618422      -1.04599007      -1.95866541      -1.96333858
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.03466028 stress="0.03600164472578478 0.013334792289836415 -0.004715456380974798 0.013334792289836415 0.04598074842910603 -0.0039274327675921615 -0.004715456380974798 -0.0039274327675921615 0.026716310913728697" free_energy=-2693.03466107 pbc="T T T" config_type=melt 
Hf       1.32743629       8.37745056       4.18129999      -1.10480286      -1.25770468       1.47839997
Hf       8.47977773       0.32055317       3.49073912       0.07440843       0.62651775       1.82362454
Hf       9.66950660       2.86630364       1.56206347       1.93166950      -3.14648115      -0.31052789
Hf       6.45994917      11.06905951       0.65161592       5.50839022       1.99377014      -2.48103024
Hf       3.77937364       9.05770567       1.49992884      -0.45769552      -2.11882915       3.98839637
Hf       6.49525812       4.72721466       6.66747876       1.95148575      -3.11808386      -1.15226038
Hf      10.28578225       8.79152040       2.19706129      -2.84635100       5.31405089      -9.19890396
Hf       7.15655935       4.74445455       0.67819624      -2.05408788       1.00387369      -0.22364979
Hf       7.04242615       7.85710877       1.75047612      -0.82332976       2.44130709       0.66641791
Hf       5.99518643       2.32516715       9.09237394      -0.78949215      -1.67483535      -4.68845823
Hf       7.41566244       7.79457494       5.17001654      -3.80417407       0.83212038      -2.25758366
Hf      10.80156079       1.02661463      10.10686208      -6.18349616      -0.85790679       1.74768428
Hf       1.50474978       4.19986877       3.99518934       2.00386730       0.13905917       0.91150390
Hf       8.99999178      10.53571896       6.92243112      -2.73706956       2.78514047      -0.93455008
Hf       1.39633888       0.14240885       2.05417660      -1.28605139       1.38188272      -0.59803623
Hf       1.37739600       4.76217117       0.68398986      -1.14190703      -0.09680598       3.95369465
Hf       9.71518885       3.19946725       5.74530381      -0.13833433      -1.45568607      -0.23272237
Hf       8.70648933       7.08835476       7.60345786       2.82014346      -1.05900281      -0.43150775
Hf       3.28061073       0.97290562       4.68796025       2.86128280      -0.11127829      -1.24596347
Hf       4.61571946       6.68949460       3.77307586       2.19900112      -2.62272070      -0.96343345
Hf       3.78966864       2.64591137       1.36225618       2.14976281      -2.20071488       4.76307086
Hf       1.34619156       7.79357683      10.21036518       3.72338045      -0.74670170      -3.38211924
Hf       1.23702825       6.86294872       6.97198275       1.71390393      -2.64548686       1.20013952
Hf       1.09966582      10.55941169       7.09272996       1.38454130      -0.73498733       5.48061838
Hf       5.95832722       8.09877348       9.19118284      -0.17997557      -2.62201325      -1.08467474
Hf       4.57984558       5.07477944       9.93277940      -0.49884348       2.86710314      -2.17398863
Hf       6.48347362       2.94013957       3.60029197      -3.07672591       1.41485946       0.62987048
Hf       5.84727620      10.43292540       6.71647157       2.30405494      -2.14093440       2.70396925
Hf       1.97864702       3.20023222       8.29728409       0.09107494      -0.25177879      -2.59811194
Hf       8.90361618       8.90218777      10.27754712       1.60120810       3.06758055      -1.77067626
Hf       3.49386640      10.43361250       9.52678097      -5.16914848       4.93112625       1.50428046
Hf       9.96659929       4.49267712       9.00446995       0.67021282      -3.68953274      -1.63723412
O        1.56455052       6.21038633       5.26554842       0.98997819       2.24401754      -2.99291418
O        0.03630773       8.80713561      10.92636820      -3.98395952       2.02234227       2.19110921
O        8.04005848       3.67769348       5.10413739      -3.72730670       0.12699850      -1.55432813
O        1.79441863       9.43787053       8.90472714      -1.55925649      -1.39346209      -2.61958872
O        3.10889193       6.63926477       9.45304934       2.46685178      -1.24233649      -0.30090738
O        6.69447194       3.82384274      10.15183390      -1.79179553      -2.23279460       0.20428413
O        1.40775883       9.25251729       2.25522614      -0.71254054      -0.76679433      -0.30918899
O        9.54458667       2.40352668       3.50747829       0.31283198      -1.27337162      -0.25192795
O        4.54723451       4.63288037       4.03743585      -1.36631566       3.10614966       0.21552226
O        3.06877959       0.65655282       2.81667216      -0.98111795      -2.46754761      -0.17423435
O        0.83822929       5.87854406      10.28754144      -0.56890962      -0.09118300      -0.24941251
O        8.59330292      10.82839713      10.58810741       0.82579035      -0.64985990       0.63973972
O        2.66578926       0.36723208       0.58301557       0.17085060      -1.36161154      -2.59430599
O        5.09050940       0.50546966       9.56445224       1.68279875       2.84457745       1.77219776
O        9.74067176       1.02213668       5.69941363      -1.33679950      -1.79254183       1.14520799
O        5.80039669       8.50315701       4.06989109       0.08059903      -3.55811746       0.15995137
O       10.95651577       4.57707385       5.03339686       0.39096112      -2.00455161      -1.64428096
O        0.17876256       3.43232757       7.55368420      -0.37104805      -1.34557063       1.40941315
O       11.06003542       1.21228320       1.32189926      -0.35429576       0.97000101      -3.10805272
O        0.61122401       8.59409698       6.11603939       1.87698700       0.30546919       0.53393252
O        2.01670804       3.25422368       2.16968491      -0.92366897      -2.09215648      -0.30085707
O        6.87837366       9.10029374      10.69401804      -2.58938207      -0.72526980      -0.00408395
O        6.23591411       8.34523947       7.03047948       2.09284472      -1.68980220       0.96609312
O        8.99682606       7.78622341       0.73844694      -1.81798048      -0.32179431       3.21235233
O        8.90946644       5.14811821      10.19922591      -3.56807409       2.47296639       2.63804528
O        4.74941367       9.59230168       8.57582766       3.37273326      -4.82222659      -2.52242443
O        4.18627121       7.17377603       1.73550558       0.59200418       2.77266577       0.42693317
O        4.44207274       3.33820810       8.57174392      -2.03334522       0.52340003       2.80576664
O        8.48208817       3.88678810       7.50726831       2.08984760       1.82082703       1.75225126
O        6.59266149       6.18154644       2.55201860       1.13278518       1.37220322      -0.98107573
O        2.09053909       4.86008848       7.29232054       0.73000266       0.65608455       1.92283608
O        5.60910899       3.51098367       1.80466542       1.49888718       2.54627934      -1.73791752
O        6.24652845       5.95152006       5.01173501      -2.83161115       2.60749110       0.53586708
O        2.88135427       0.53150238       7.98595516      -2.31043889      -0.44855298      -0.35526818
O        1.72686626      10.76666270       5.41917651       1.35920773      -0.36757666      -4.35647391
O        1.99317859       2.20795886       4.87771157      -3.89527763       6.18430390       0.79369694
O        9.55954188       2.71141409      10.39749116       1.76469037      -2.13090991      -1.28754152
O       10.86881604       0.45753994       8.13273688      -0.62371422       0.56827548      -0.26053300
O       10.39432766       7.63535939       3.39573072       3.06001801      -5.00891913       6.80705947
O        7.29083204      10.21229953       5.46244024       3.67816276      -0.97645338       0.26134016
O        5.44069252       1.43262894       0.87622279      -2.76661349       0.54003274      -0.92157934
O        5.97312671       5.53331683       8.49900873      -0.68726177       1.79903300      -2.13373156
O       10.38600767      10.58313141       2.89157862       0.00181154       0.15071086       1.62124531
O        9.75669194       9.49844180       8.32550663      -1.31620881      -3.13555608       1.60298013
O        9.23424297       8.14426546       6.07670801      -1.55646591       2.76828968       0.37834104
O        7.94897933       1.02706792       1.81657798       0.10881163      -0.22402127      -1.77139183
O        4.72874270       0.21267975       5.68483285      -2.02999342       1.25735977      -1.01374922
O        8.05291107       6.04465219       6.01755016       2.23675100       1.04783722       4.59572368
O        6.64155944       1.13931687       3.94994783       2.07542193      -0.41564529       0.13904728
O        7.97498939       9.27807806       2.92407473       2.34098738      -1.38354871      -0.58318596
O        2.07610437       5.50306629       2.40136107      -2.09898024       1.80727082       0.21964340
O        5.75475698       6.13343800       0.07269676       0.36688555       0.77392538      -1.41245964
O        4.38189468       2.29292740       3.52317236       1.61679237       0.56158242      -0.22584008
O        3.11466877       8.43430152       3.69475199       1.66613157      -0.94949772       0.73033194
O        6.06961116       2.63023140       6.84209992       0.85158773       2.17458427       2.08757875
O        1.13663810       1.94953755       9.81314981       4.76049323       4.45940397      -0.92618051
O       10.49545556       4.48206201       0.88501207       4.35653704      -0.66460091       0.96180438
O        7.20486873       0.01407295       7.95441951       2.60156032       0.27731462      -0.56403562
O        7.83307860       7.30395875       9.44372302       0.04876995       1.71524269      -2.53512169
O        8.43530007       4.19082658       1.90104968      -3.11488156       0.74584537       1.96365266
O        3.12953468       4.09394104      11.03687996       1.18410555      -1.18390008      -0.61095006
O        5.81836889       9.77943633       1.80275095      -3.87651990      -2.86460716      -0.02779553
O       10.75556709       6.67477642       8.06741210      -2.52947547      -1.12401604       0.02838385
O        2.95105692       8.74888446      10.86966731       2.24085664       1.23940528       2.12276805
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.26976462 stress="0.04139906398514338 -0.009180531365297027 -7.159796773387047e-05 -0.009180531365297027 0.05559929247096401 -0.014704490025722886 -7.159796773387047e-05 -0.014704490025722886 0.037276793222821195" free_energy=-2690.26976462 pbc="T T T" config_type=melt 
Hf       1.43771901       8.39196126       4.13651211       7.02833021       0.92974122       4.23880904
Hf       8.32492760       0.38937633       3.43773509       3.02151094      -1.65779135      -1.01925908
Hf       9.79833599       3.07460830       1.59667809      -5.97779528      -5.82691584       3.03118749
Hf       6.53211511       0.01970584       0.72838132      -0.53350992       2.36841494      -4.32876105
Hf       3.77428979       8.98875866       1.49329584      -0.20907686      -1.21576572       1.75939734
Hf       6.61097780       4.82631390       6.47720439      -0.22902774       0.50289756       1.51629490
Hf      10.35955276       8.72454861       2.12231933      -1.25583225      -2.66477005       0.64121003
Hf       6.87805077       4.84876194       0.87495299       8.04099697       4.92231988      -0.48381097
Hf       7.00537334       8.03307393       1.84099413       1.82535887       4.22578326      -2.73537210
Hf       6.00730448       2.41941247       9.01793599      -1.84815413      -2.19239103       2.85073654
Hf       7.29584580       8.07227002       5.32054022      -1.37982614      -0.14450786      -3.02507141
Hf      10.72316861       0.96009936      10.08981868      -0.27084669       0.15992169      -2.23351426
Hf       1.28762718       4.18397754       4.04209063       3.07568359       0.94736257      -0.61066635
Hf       8.90684776      10.60168619       6.94951216       1.11115184       1.93481377       2.22922961
Hf       1.20784269       0.00575774       1.82826795      -0.31997702       1.20910656      -0.83570350
Hf       1.49897516       4.79945135       0.86418993       2.19624228      -1.14680949      -0.31810465
Hf       9.56270382       2.91128691       5.88958147       1.66426656      -0.33129203      -4.62878622
Hf       8.85937711       6.85269893       7.42477417       3.42146679       1.06189102       1.49681521
Hf       3.17589681       0.78705699       4.59340004       1.52777693       3.45300949       0.83093315
Hf       4.83983515       6.81104033       3.77804764      -1.96666743      -1.22107194       0.42254819
Hf       3.80641947       2.74131352       1.50861037      -0.33044298       0.04006148       1.82568093
Hf       1.59210496       7.79205612      10.09724175      -1.25291801      -0.41816853      -0.97943924
Hf       1.38137811       6.62197922       7.09513904       2.39681580      -0.14513665      -1.11636781
Hf       0.99482128      10.51740243       7.11947500      -0.11006801      -1.12101154      -0.08552085
Hf       5.93061584       7.80410553       8.92864468      -1.48607834       3.79097476       0.89136856
Hf       4.68000181       5.18583824       9.99638842      -2.27282514      -1.25655780      -2.49570164
Hf       6.37177027       3.05590646       3.54519720      -0.82227669      -1.01395842      -1.76513254
Hf       6.00548109      10.46694367       6.65144879      -3.17497303       2.04551087       0.33571935
Hf       2.05785715       3.09832724       8.06449241      -0.02403328      -3.67313847       1.93749631
Hf       8.92226282       8.88115904      10.45675941      -3.48249855       1.17410570       2.17591121
Hf       3.44847738      10.39704997       9.57032549       0.76870065       1.79747835      -5.54760577
Hf       9.90676445       4.28889617       9.12622716      -0.05656289       2.02588363       4.23429577
O        2.12227701       6.22921058       5.05934706      -2.82545723      -0.55206283       2.42031293
O       10.77939910       9.19182740       0.08051225       1.34583054      -0.13371722      -0.07704616
O        7.25395628       3.47661973       5.21641999       2.09512350      -0.38914056       0.89872260
O        1.52727923       9.03176447       8.57336904      -0.31542108       1.66257947       0.16539642
O        3.41289764       6.69295489       8.68454313      -0.64623931       0.48162277       2.48392690
O        6.36269309       3.93333129      10.30592072      -0.83383890      -0.22445858      -2.02686114
O        1.58082174       8.99746252       1.82110768       1.08492836       1.05000042       0.78588182
O        9.20981560       1.98297690       3.80996151       1.63126028       2.24506613       0.47170989
O        4.55832702       4.90523613       3.92247714       1.55272741      -0.88181543       0.44908856
O        2.68877967       0.83462150       2.68603004       0.30612901      -1.54309988      -0.01190563
O        1.15377492       5.92101006      10.34004762      -0.11718858       1.44421229       0.71186200
O        8.46637744      10.89270437       0.18945586       1.03343221      -3.51825278      -1.51963220
O        3.09487929      10.96835491       0.13639519      -1.82511203       1.62610772       4.93449202
O        5.65582823       0.61033564      10.04716163      -0.13534769       0.27187832      -1.06728919
O        9.89416911       0.55636606       5.62254393      -0.06739479       1.27360758       1.40782894
O        5.83275673       8.57719498       3.97848149       4.97035453      -0.52095717       1.46982015
O       10.51780319       3.94463150       4.13744002       0.40226987      -0.00915196       2.18181886
O       10.97737567       3.42236602       7.33254173      -1.70222033      -0.93156962      -1.50175452
O        0.06813362       1.38631435       0.70421019       1.71475405      -2.46776091       5.50675550
O        1.04093405       8.42519668       6.25454310      -0.36878458       0.55616941      -0.64006599
O        1.64023583       2.82449420       1.80228155       0.59557557       2.66393571       1.84136878
O        6.36533820       9.17244012      10.67484502       2.13642945      -0.46883719      -0.98254786
O        6.06655574       8.39691837       6.82141763       2.49344274       1.81424825       0.03497705
O        8.95944992       7.55980993       1.23271825      -0.42558814       0.62475815      -3.15094494
O        8.91587241       5.24994487      10.57666069       0.85524844      -2.51763132      -2.37290471
O        4.70301454       9.68267952       8.26942209       1.42823041      -0.04616168      -0.04481295
O        4.35036713       7.21007576       1.78656348      -0.20253194       0.94183862      -0.68409095
O        4.10113762       3.08868736       9.25276932       0.64291575      -0.34482611      -1.96614999
O        8.60989791       4.70459113       7.82252114      -1.97910611      -1.23829541      -1.20254806
O        6.83105429       6.57643270       2.75433493      -1.91510154      -5.27590475       2.93297129
O        2.03203758       4.88763292       7.85810533      -0.63636045       1.03090602      -0.91950754
O        5.47976310       4.11281316       1.61244692      -5.34952447      -2.58002661       2.28205522
O        5.81529203       6.37112249       5.81517962       0.59092339       0.89946767      -4.62969919
O        2.29395394       0.56647767       7.88628622       0.37639314      -0.72430280       0.15737643
O        2.01003650      10.34761231       4.79937926      -1.17586849       1.70175903       2.00219131
O        1.78665734       2.56348876       5.11136019       1.40120594      -0.36932643      -0.14301908
O        9.51546498       2.25344785      10.48777924      -2.28897937       4.35230193      -1.62934613
O       10.59538575       0.64681387       8.08784047       0.78485517      -2.87065229      -1.52077009
O        0.05879830       7.43453145       3.54009014      -3.94679179      -0.47847292      -2.97341346
O        7.63217480      10.21599341       5.37102286      -2.18554113      -0.18252497       0.48350122
O        5.17919913       1.65521471       1.04293027       0.89255893      -1.88912978      -0.12149729
O        5.75885882       6.16738652       8.02068808       0.46163918      -3.70974562       2.97391662
O       10.87065309      10.48260531       3.05266210       0.49630917       0.16625741      -1.34560539
O        9.40740474       9.16435872       8.75735185       3.42310525       3.97121061      -2.51958620
O        9.10919986       8.82762697       6.40702768       0.05161502      -5.81981761      -0.91152479
O        7.92047976       1.58502167       1.58779574      -0.87438192      -0.81233429       1.90538953
O        4.87841712       0.72151495       5.81745975      -1.93210252      -1.83113489      -0.13352771
O        8.62322400       5.95945695       5.67785429      -2.21230806       2.20556811       1.18776173
O        6.83449525       1.07327711       4.08046799      -3.21692894       2.35755644       0.09448114
O        8.58972900       8.98292739       2.96000570      -1.93537181       2.51762491       1.65559679
O        2.22128718       5.58005373       2.44350939      -1.68574625      -1.28285607       0.34030519
O        6.23805851       6.66550808      11.03235225      -1.96253826      -2.63960481      -1.06434969
O        4.56013785       2.19628089       3.49511243      -0.69332280       0.77749396       0.10617519
O        3.60150234       8.55120735       4.03199834      -2.96976583      -1.57089901      -2.30825167
O        5.64790033       3.34372381       7.47986626       1.65578614       1.51157551      -2.97391634
O        1.10479866       2.48232772       9.66809263      -1.07917066       0.15408911      -1.58378504
O       10.75995906       4.39647124       1.07789811       1.06364856       3.81929975      -1.24764531
O        7.25150399       0.50901725       7.69698608       0.39026733      -0.41779184      -0.48578162
O        7.83093332       7.77322732       8.84521630      -1.12995330      -2.59502777       0.21904279
O        8.08365488       4.38050337       2.43711032       0.19240048      -2.81328235      -1.86274074
O        2.96579109       3.92529465      10.87441971       2.12991040       2.95508666       3.01347978
O        5.63920047       9.57601170       1.68336650      -1.17261992       2.54538528       1.48143597
O       10.64102313       6.38852732       8.24089031       0.78744860      -0.34498716      -1.66842258
O        3.15967780       8.73930034      10.53342362       1.74497835      -2.18603668       2.48248530
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.35560553 stress="0.053831680746242984 0.0015106596792003322 -0.0027494961309573996 0.0015106596792003322 0.05069985908260234 -0.006361917498777674 -0.0027494961309573996 -0.006361917498777674 0.04390161598718044" free_energy=-2690.35560553 pbc="T T T" config_type=melt 
Hf       1.53324845       8.39596536       4.16042710       2.36225158      -0.12731504       2.12228329
Hf       8.30585333       0.40068310       3.43420850      -2.98157677      -2.05255617      -0.83789583
Hf       9.80272486       3.09320030       1.63425617      -3.84897075      -3.54552142       3.91917606
Hf       6.56152470       0.06154394       0.70850953      -0.77139524       4.19338526      -4.27296802
Hf       3.74849354       8.96521943       1.53426978       0.75526915      -0.16676383       0.33490274
Hf       6.65459563       4.87973789       6.42305009      -0.29396195      -0.28879552      -0.52419835
Hf      10.36975923       8.66178986       2.09726639      -1.58705949       2.18607007      -0.91104279
Hf       6.83883635       4.93445890       0.91985695       1.18602435       0.43805964       2.60509471
Hf       7.00370023       8.10579657       1.86123757      -2.07565746       1.72360833       1.54345987
Hf       5.98664485       2.43329104       8.99379608      -1.06434674      -3.89264795       2.35361134
Hf       7.24416767       8.14504509       5.33605480       1.36034755      -1.76073499      -2.60985591
Hf      10.68970204       0.94746581      10.07187891      -2.15309929       3.12979204      -0.28604796
Hf       1.25370288       4.21967136       4.03701311       0.89776704      -0.25178287      -1.11718924
Hf       8.89626664      10.62253477       6.98229862       0.90414145       0.15927563       0.78109781
Hf       1.13055014      11.06506718       1.72842940       5.10131535      -0.33605164       1.47124071
Hf       1.58187994       4.80574102       0.91351696      -1.91801523      -0.21353852       2.41541485
Hf       9.51647675       2.80646291       5.88932745      -2.54709341      -1.83979410      -7.31711884
Hf       8.95465686       6.79496216       7.39045066       2.17472006       0.17162081      -0.14097331
Hf       3.15191152       0.77109656       4.57943850       2.41255967       3.76378644       0.54980421
Hf       4.88898713       6.82494945       3.79188245       0.23240842      -1.31060781      -0.34090923
Hf       3.81585531       2.76936745       1.58461480      -1.31404050      -4.83842698       1.92951275
Hf       1.66024058       7.78908334      10.04146188       1.76004117      -0.80450803       3.78388083
Hf       1.45437699       6.52463450       7.12776978       1.75187254       3.04893823      -1.74295591
Hf       0.95723709      10.49411401       7.11484122       0.51379438      -1.23776763      -0.83107766
Hf       5.91570095       7.68880127       8.85518707      -1.71923855       5.19663273       1.20661735
Hf       4.68043422       5.22335967       9.98547397      -1.33100586      -1.65113676      -0.22157229
Hf       6.31635661       3.09472068       3.52255379      -0.18445611      -1.77185094      -0.72780298
Hf       6.04502862      10.48594664       6.63003452      -6.61060583       9.11190317       1.19470103
Hf       2.09933481       3.04050984       7.99090128       0.85518282      -6.04588479       2.16606557
Hf       8.90431650       8.87145084      10.51147864      -2.20088596       3.07379982      -1.04005487
Hf       3.41743345      10.42786776       9.54924700       2.97210904       0.02902954      -1.83042235
Hf       9.89930106       4.23982838       9.22588533       1.24559816      -1.50981508      -1.97346976
O        2.00835751       6.23819624       5.23539652      -2.15754062      -1.27253004       0.67374866
O       10.76549532       9.37332871       0.19594091       0.55883867      -0.71213028      -1.59986877
O        7.18224542       3.24837220       5.20747432       1.89901586       2.84358198       3.62168339
O        1.50475045       8.85682797       8.60857280      -0.66486145       4.62005058      -2.26494009
O        3.64806763       7.05234493       8.78822428      -1.13191231      -3.94055661       0.34402570
O        6.26881143       3.86694275      10.36676678      -0.49022604       1.55447380      -0.60313503
O        1.61171317       9.00474574       1.80996531       2.48410439      -0.50329345       0.21151714
O        9.16725741       1.88460275       3.79591532       3.16569513       3.47325205       0.13046685
O        4.69536777       4.96654181       3.96997023       0.95421877      -0.82808321       0.75388964
O        2.75599493       0.79121060       2.60256355      -1.38708586      -1.42036454       0.99956055
O        1.16353031       6.00027739      10.53392534      -0.39453259       0.61644053      -0.86589544
O        8.53531257      10.81934950       0.40320625       1.31973698      -3.41799931      -2.14051486
O        3.05572718      10.94793298       0.33542041      -0.86253176      -1.53431910      -1.98614331
O        5.81099836       0.55613891       9.97254408      -1.01555668       0.85954614      -0.24298775
O        9.99902343       0.64619041       5.63574362      -1.39479865      -0.67148635       2.47119514
O        6.11082002       8.78255407       3.88157218       0.64596745      -3.45965747      -0.39330303
O       10.40433475       3.86158254       4.04284071       3.34584623       0.64773934       1.64815099
O       10.63980776       3.31775551       7.16689123       2.01877016       0.60140683       2.22656521
O        0.15852789       1.24974621       0.80999942      -2.99877353       1.10788779      -2.09044156
O        1.16744411       8.44853841       6.38000151      -0.71645417       0.60869966      -2.01629978
O        1.46784636       2.84815483       1.90262582       0.76646302       3.42328255       2.14815712
O        6.37886323       9.16858752      10.68602327       2.69034982      -0.89150236       0.14726515
O        6.29428389       8.67802509       6.90433885       1.10489201      -4.70940353       1.97377189
O        8.74245062       7.66667668       1.29266328       2.03720180      -0.85898025      -4.90019212
O        8.86142798       5.01557639      10.38922426      -2.16108021       1.45410105       2.74282844
O        4.66521199       9.94830842       7.95708672      -2.75634453      -0.44220630       4.33802801
O        4.44651581       7.11418255       1.64293882      -0.30058467       2.57593604       1.07627701
O        4.00314579       2.86071774       9.27802686      -1.35881942       0.64352799      -1.63741611
O        8.35127344       4.82306621       7.76145282       0.53582553      -0.91867436       0.12134590
O        6.91773714       6.38769049       2.74430918      -2.15125156       0.67013903      -0.79494856
O        1.80410494       4.78249803       7.83636339       1.11338342       0.99918658       0.13034119
O        5.04185147       4.19234351       1.55407503       5.18656828       2.93912111      -0.30494884
O        5.71823521       6.55291358       5.90436130       1.27991031       1.10598052      -6.32892699
O        2.25621570       0.60166610       7.90529330      -0.52148082      -1.68242085       0.96854563
O        1.95139248      10.34699474       4.76565656      -0.98836359       0.13074205       2.10523684
O        1.97544043       2.36958261       5.39482645       0.17419503       1.18811967      -0.41614517
O        9.33220615       2.39577428      10.23585642       1.69025068      -0.03701412      -0.64614923
O       10.52013918       0.48166208       8.05010889       1.35756122      -1.18388694       0.33296273
O        0.07025880       7.50664718       3.21011824       1.75764037      -2.42547839       3.15859210
O        7.35608185      10.21700151       5.31745148       4.95905470       0.07638344      -0.78256947
O        5.13494251       1.55393963       1.19301177       1.01682490      -0.72223103      -1.68864486
O        5.78034107       6.16747338       7.83659042       0.33590587      -3.25544055       4.58674769
O       11.03177778      10.44224894       3.01650910      -1.29343261      -0.70860585       0.36656241
O        9.59594602       9.36482956       8.77158641       0.15533769       1.79524017       0.96370404
O        9.17437414       8.68641761       6.52746977      -1.02624274      -0.74991224      -1.61240708
O        7.84956086       1.65336777       1.55323354       0.09358607      -0.60700612       1.38758519
O        4.76717938       0.70084388       5.93400004      -2.59969276      -1.07259022      -1.73679478
O        8.50077136       6.06004215       5.47562960      -1.73265772       2.32173656       3.17242716
O        6.69977072       1.21553434       4.12006651       1.35592475      -1.05259397      -1.82732517
O        8.76921287       9.12711864       3.01102327      -3.47188932       2.08226713       2.03316339
O        2.07949923       5.61266635       2.60447491      -1.35694858      -1.93822024       0.96649107
O        6.24941048       6.68795734      11.00753090      -1.36197039      -3.58764809      -1.53004941
O        4.57529300       2.17945408       3.45122013      -2.29570232       1.55347716       1.15678929
O        3.57717605       8.42284635       3.92190756      -2.17426159      -0.77159110      -1.70379242
O        5.61568401       3.54289264       7.59775033       1.00313023       2.28005422      -3.10036258
O        0.89352943       2.63737889       9.62195842      -0.50089194      -0.31348588      -1.77568039
O       10.73002587       4.54323296       1.17785896      -0.28710298       1.57551716      -1.13509455
O        7.11375292       0.75013403       7.62479205       2.89257199      -0.79287773      -0.19805510
O        7.80976741       7.76687833       8.73177619       1.89372522      -1.89541702       0.71762907
O        8.02257878       4.15915985       2.66191745      -0.35900060      -0.77773260      -4.39612774
O        3.12201709       4.10743474       0.11595882       2.72529398       1.30938945      -2.63132245
O        5.60878510       9.94611404       1.77002646      -2.30299070      -2.64347144       1.66701531
O       10.84341210       6.14734334       8.12472068      -1.99806060       0.81367865      -0.95589032
O        3.42970834       8.47289603      10.41723788      -0.18874080       3.34745067       3.31279524
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.73644523 stress="0.07955836225244213 0.005420692205372118 -0.009168161761507587 0.005420692205372118 0.07527450290079779 -0.015924968345412523 -0.009168161761507587 -0.015924968345412523 0.0587570000696892" free_energy=-2693.73644523 pbc="T T T" config_type=melt 
Hf       1.47164931       7.57729907       4.64565498       1.59907320       0.46584667      -4.86717147
Hf       9.26217139       0.05435290       3.61290863      -2.45493304      -4.96363321       1.87250358
Hf       9.33686526       2.65358313       1.93026123       6.69416164       4.81539203      -0.20295314
Hf       6.64238361       0.80209085       0.80782248       0.92980541      -0.25100462       0.18312823
Hf       3.30984572       9.77861549       2.54461019       2.25574957      -2.20703966       5.59829662
Hf       6.78648089       5.17994632       6.86925183       1.25840645      -1.23786221      -0.22983403
Hf      10.60282748       8.60649116       2.19100099       1.31864425      -1.06237431       5.25982092
Hf       7.51625074       5.46650665       0.92651683      -0.70014272      -1.17942402      -1.90710911
Hf       6.15570976       9.08583302       1.46089947       1.28819890       1.32322854       4.31404467
Hf       5.81791893       1.90501413       8.32902956       0.52073999       0.84857872      -3.54641995
Hf       7.35905252       8.47102421       4.88366680       3.10363911       2.84729322       0.06247367
Hf      10.82093097       0.66302321       9.42555044      -0.98573194       3.06698517       1.01868294
Hf       1.59893645       4.04619825       4.87432404      -3.65064621      -0.54755455      -0.57802408
Hf       8.81947204      10.86417037       7.24010492      -2.62368975      -1.43454736      -0.04905928
Hf       1.39986692      11.05514506       1.03949431      -5.04574991       2.43530975      -1.96767597
Hf       1.27027722       4.60302549       1.80897908      -0.95841677       2.06724033      -1.81008673
Hf       9.19775897       2.78994156       5.67902446       2.48667128      -0.97246532       0.81041788
Hf      10.19445473       7.11547578       7.30881657      -5.42245906      -2.73863769       0.83859281
Hf       1.41267351       0.83216688       4.46405415      -0.34447530      -3.88690677       2.10337402
Hf       4.78676027       6.49462589       2.87319233      -1.08479624       0.87118732       2.25624104
Hf       3.69510965       2.72554036       1.94898607       0.95687485      -1.78205194      -0.30815404
Hf       2.99516514       7.84234050       0.04020564      -0.41872417       0.98203824      -2.49525497
Hf       3.00143515       6.37627420       7.56661609       0.17890014       0.45824857      -0.54992524
Hf       1.22714012       9.13419882       7.49912026       3.45877845       7.56957359      -0.16040462
Hf       5.55424359       8.63498673       8.09045460      -1.06888426       0.84115072       0.85607920
Hf       3.61873912       4.14590096      10.15424709       1.97950276       1.95694382       0.39083483
Hf       6.21024360       3.48060251       3.70737898       0.73418453       0.84927379      -0.13405831
Hf       4.99630695       0.05612753       5.48350296       0.96773123      -0.59802798      -0.25904473
Hf       2.11341587       2.19475495       8.01864243      -0.08680788      -0.94732086      -0.51011833
Hf       9.45288706       9.11503291      10.07003908      -3.36560699       8.23256058       5.20787316
Hf       3.59601862      10.91190593       9.47551492      -1.07085275      -1.52138442      -1.35243448
Hf       9.24360850       3.64206475       9.10570259      -1.21573683       0.56444769      -3.00995789
O        2.12522602       5.59597995       5.76424813       1.06715995      -0.24908208       3.27124903
O        0.04525295      10.41166397      10.75063874      -1.88001481      -2.78679747       0.53181369
O        7.21199567       3.64116206       5.45974925       1.69813150       0.37884442      -0.63564037
O        2.45911294       9.00684649       9.25036424      -2.43812214      -0.51534632      -0.49407574
O        3.18161901       6.39063761       9.87187880      -0.56090079      -4.69970131      -4.67692608
O        5.66532827       4.79268750      10.65528424      -2.14864971      -0.55444304       2.45547323
O        1.41315469       8.94931909       1.40385636       1.78240606       0.45620376      -0.52940956
O       11.06301820       1.93310927       3.88116454      -1.29823935       0.23769965       0.28058156
O        6.09800720       5.72458542       4.13848278      -0.88762974      -0.08797163       0.36735733
O        2.39271941       0.43717110       2.65417771       0.09488264       1.50965988      -1.20752603
O        2.29360872       6.08778385       0.87548815      -0.26940386      -0.75342568       0.95528816
O        7.73562436      10.71585106       2.01956620      -0.80181132       0.29203229      -1.28119826
O        1.74231008       0.21798608       8.87254326      -0.56142141       2.40714595       0.59384608
O        6.15421504       1.08347569       9.95100252      -0.76665299      -0.55704473       1.95904682
O        9.54537629       0.62819221       5.51505528      -0.09659527       1.96869517       0.42467702
O        5.83578228       9.12111987       3.83171366       0.27456900      -2.30038801       0.59204120
O       10.71171667       4.14618564       5.24668396      -1.50584360      -1.21383739       0.68075168
O        9.59305099       1.61940426       7.75372219      -0.19437956       0.88095302      -0.48674125
O        0.28445071       1.55857030       0.88237339       0.44474154      -0.63842884      -0.35653666
O        2.76608677       7.74590692       6.25582300      -0.84081203       1.66269910       1.73641665
O        2.26012916       2.86194010       3.16238834      -0.50244846       0.83593189       2.92412014
O        6.58601705       9.23569715      10.87395076       1.77154914       1.59285401      -3.28202334
O        7.56391788       9.16475536       7.36938250      -1.76635842      -1.59697087       0.77076138
O        9.19003711       8.38626461       0.98766456      -0.13679826      -0.38249558      -3.86019587
O        8.14484216       4.94258217      10.15391520       1.20877828      -0.11973384       2.97387404
O        3.89953017       9.67060068       7.24468528       4.10122250       0.07898364       2.10434005
O        4.26335350       8.13674420       1.66580593       0.88951830       0.11454194      -2.50557675
O        3.81888141       1.25256804       7.43640316       0.66254631       1.07667572       1.43178355
O        9.29779923       5.29259736       7.73895502       0.09473296      -2.65903525       1.29299582
O        6.66244411       7.20515918       1.83176634       0.01785944      -4.47452199      -0.46735975
O        2.98638619       3.98886124       8.22202619      -0.77992700       1.20168373       2.02134104
O        4.38556578       4.47589852       2.91220504       0.56128853      -1.67810309      -1.61744415
O        5.28997957       6.86431515       7.17650656      -0.20036960      -0.71312092       0.85626045
O        1.35055555      10.94715990       6.25482500      -0.51285314      -0.61659679      -0.21039141
O        1.18063281       9.46654237       4.06953299      -0.25891536      -2.07851603       0.45945308
O        1.37740788       2.46554946       6.32288509       1.14999586       0.76459337      -2.54294271
O        7.69443160       3.10174621       7.81376818       1.45355232       0.80743249       1.15336747
O       10.40932242      10.23159785       8.35343350       0.94043109      -0.34187950       1.57487110
O       11.08968327       6.93321362       3.23972010      -0.35110427       3.39178773      -0.01080655
O        7.41287526      10.57567846       5.28607532      -0.11440405      -1.80618501      -0.87441774
O        3.73004572       1.82689330      10.35732239      -0.36577916       1.27815216      -2.10918662
O        5.48346586       3.92945758       7.79363581      -0.20851501       1.20571193      -0.38720010
O       10.83567270      10.78858736       2.65538575       0.99640265      -1.05070618      -2.30857531
O        8.28274407      11.09506191       9.47127156       3.66841663      -2.08180220      -0.89818073
O       10.32456048       8.92705777       6.79881198       0.53886290      -1.72021329      -3.37754808
O        8.72847896       2.02377601       0.38070957      -3.18628988      -0.68756663      -2.87116978
O        3.40722021      10.40970185       4.50329256       2.34126017       1.96119810       0.35488912
O        8.11851053       6.71722620       5.98540759      -1.22606655       0.66523349       0.37011668
O        8.44558551       1.71689549       3.24877184      -2.82396341       1.90115762       2.49673547
O        9.08883680       8.90263940       3.65793999      -1.56923320       0.82973174       1.34311546
O        1.74027243       5.49355837       3.39454567       0.90341656      -1.85181923       2.35552077
O        4.62180042       8.15369252       9.92929334       1.92785081       1.79096589      -2.61443385
O        5.75772865       2.31435766       1.72512939       0.03021880       1.29417903       1.05745950
O        3.20762285       7.82424334       3.66944080       0.39095366      -1.70002741      -0.17483617
O        5.34713809       1.86381082       4.52164375      -0.67336702       0.00313116       0.00759106
O        0.13357370       2.65068477       9.19507243       0.59419848       1.20048388      -0.08485316
O       10.48778946       4.58512515       1.56028018      -0.90046383      -1.76292163      -0.40014303
O        6.12455886       0.24739912       7.19207435       0.12492771       2.04350323       1.42195373
O        9.83839535       7.65527450       9.26318628       1.47426934      -5.43776468      -4.21920239
O        8.04756130       4.22367324       2.64303277      -2.49358074       0.38827815      -2.94075719
O        2.27930263       3.18543884       0.68016725       2.79239980       2.41951066      -1.04684007
O        5.06302027      10.87257622       2.00927987       0.22423749      -0.88384086      -1.61603593
O        0.94680237       7.26194916       7.68509884       0.66732826      -3.91028268       0.84145174
O        3.36380042      10.28481224       0.17448532      -1.80060269       0.40585146       1.59295331
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.43957923 stress="0.03496158130932577 -0.004143840013521686 0.020159913570497658 -0.004143840013521686 0.08406100886227587 -0.01419412985108015 0.020159913570497658 -0.01419412985108015 0.03765655803907234" free_energy=-2693.43957923 pbc="T T T" config_type=melt 
Hf       0.48287745       8.09989421       3.66005772       1.18362576       1.41763258       1.20579286
Hf       9.41255668       0.69096185       3.51374907       3.95708300      -2.70910545       0.17673415
Hf       8.63497984       2.42404036       0.63003371       3.72691636       0.49662102      -1.05270681
Hf       7.37093131       9.80266610       1.33448860       0.45526060       0.35441476      -0.11030413
Hf       3.60357765      10.11322272       2.63328137      -1.91677711      -2.30069208       5.73130946
Hf       6.51545558       5.98787566       6.29814193      -1.18965026      -7.18505911       0.83440728
Hf       1.20047538       8.32698736       0.20939907      -5.70731205      -0.15630973      -1.98353983
Hf       5.56496000       5.31308072       9.25629458       2.46179461      -0.78004580      -1.24357244
Hf       7.16887723       6.52548810       1.53182937      -0.67327731       2.75936422      -4.93580928
Hf       7.40171722       2.38151416       8.09708005      -2.18122524       1.17333157      -0.45603820
Hf       6.58709113       8.68401142       4.48642066      -1.60424356       6.50942377      -5.94386409
Hf      10.25395958      10.85792246      10.42429251       1.65416875       0.74102581      -2.00145672
Hf       1.04055207       4.31243884       4.76941830       5.04173065      -0.93119150       2.25742462
Hf       7.41691646      10.99757046       6.35483694       3.45744302       0.77233963       1.66174708
Hf       1.33646138       1.41247169       1.36575957      -2.77801054       1.42807802      -5.21352784
Hf      10.89716776       4.93398605       1.82069971      -1.52418710       1.43134113       0.02612188
Hf       9.31651297       3.36880274       5.43387125       2.49921974       0.78851177       2.14933839
Hf       8.97578500       7.62604241       5.81976586       5.20797730      -0.51113097       5.93398934
Hf       1.29998993       0.33049883       5.06834104       1.59209743      -0.83233286      -2.08410800
Hf       3.94690707       5.77188701       3.81731215      -1.00416278       0.41689840      -0.16343258
Hf       3.39665497       2.27579925       3.73461264       8.48216726      -4.03360363      -5.29465020
Hf       3.90606331       7.29895732       0.04136237      -1.57360339      -1.14998173       0.74842482
Hf       2.69962037       6.46750431       7.46893204       1.30832618      -3.73827335      -2.83787629
Hf       2.41443014       9.25912341       8.22864964       0.86543392       0.41514562      -1.90593031
Hf       5.88813940       9.42984744       9.49439915      -3.84143088       2.07403855      -0.03878151
Hf       1.96493928       4.55629503      10.79687936       2.90244637       0.95366924      -4.35214654
Hf       6.81495102       3.16645153       3.35414765      -5.10205290       0.36942993       0.36134931
Hf       4.28165593       0.46554226       6.69351970       0.08478115      -0.58916079      -2.82941166
Hf       3.45953823       3.08139292       8.15455457      -1.51205781       3.73748528      -1.59980230
Hf       8.61389091       7.28911917       9.73306119       1.32995477       0.05549105      -2.91897353
Hf       5.13533182       2.21018700       0.47137053      -2.62690349       0.58373583       3.65363554
Hf      10.90720373       2.75540335       9.03009292      -0.19567049      -2.42165944      -0.93513722
O        2.13950291       4.09304645       6.72892584      -0.51669341       0.29203243      -0.72369802
O        0.95557132      10.54654156       0.36132728      -2.11383542       1.58274818      -0.62861870
O        8.11578167       5.11496642       5.71579858       0.65520481      -0.26081600      -0.64343377
O        4.09131647       7.24216834       8.66980407       1.01284011       2.70737546       0.54328719
O        4.28614442       5.43452681      10.53664532      -3.57824201      -0.14307613       4.49022296
O        5.41776809       3.20697107       9.76035227       0.00878743      -0.74472172       0.69042096
O        2.47280347       8.56851589       1.45552782       4.74913287       2.04174523       3.08409420
O        0.87664109       3.31076885       2.06162766       0.50359700       1.19446406      -0.07988712
O        5.77701141       5.03228657       4.59351567      -1.41031777       1.97883874       1.29970642
O        2.15785987       2.27920899       4.99382112      -6.89432029      -1.01704248       4.09474207
O        1.97987139       6.65788108      10.59789047       0.53905411       1.08980148       3.55720125
O       10.40301686       1.25540653       1.90337535      -2.38093667      -1.66702124       1.57943419
O        6.01363780      10.86984580      11.06497599      -0.65903405      -2.45106915       0.43187630
O        6.92287231       1.96738312       1.57054107       1.56210649       0.66008998      -2.13967575
O       10.88967016       1.96228905       4.76472254      -2.30043159      -0.96328441       0.25027411
O        8.82112804       7.88489480       4.08883152      -4.55505093       0.36353945      -6.04741107
O       10.32814161       4.80072114       4.32549257      -0.57854872      -2.16505865      -0.20678615
O       10.62179979       0.82273804       8.61901330       0.40428474      -0.75636216       2.20815174
O       10.60206473       1.94282991      10.94567895       0.03256850       0.09273120      -1.10652702
O        1.28045448       7.71417899       7.97457042       1.49476420       2.44646545      -0.31305983
O        3.12058679       4.03410319       4.14792006       0.09382492       5.15598989      -0.59222305
O        8.39624827       0.15576260       0.02546425       2.38451423      -0.80911115       1.21123511
O        7.36408994       8.63852099       8.90087388       2.31502095      -1.23791393       0.42034452
O        8.49387078       7.96244348       0.62015602      -1.59266010       0.97666665       0.75439909
O        6.94744097       4.66891141       8.00734944       0.69201187      -1.17191851      -2.61406365
O        4.46939681       9.76117144       7.60336900       0.12487954       0.92595503       2.47183479
O        4.09437989       6.64658276       1.90613587       1.16749301      -1.01388926       0.80372577
O        5.33373835       2.29344989       7.24991119      -1.15220197      -1.55586300       0.01571203
O       10.29683244       3.42672045       7.23308194      -0.38230310       0.92141076      -1.51218968
O        7.35017582       5.60218975      10.35870404       0.66062677       3.13619964       1.52529299
O        2.26069619       5.40704946       8.86288894      -1.87856626      -5.33684137       3.27896152
O        5.08380664       3.15709689       2.40553589       0.22356969       3.32738029      -2.17847603
O        3.08110735       6.63411960       5.27643877       1.38580961      -0.15306543       1.28836988
O        2.18855803      10.20481038       6.27815852      -1.09181447       0.84296152       3.67817498
O        2.45097467       9.28387546       4.08999047      -4.07441187       0.53505134      -3.18520224
O        2.92731765       1.28516545       7.80841664       0.50709325      -1.64202078      -0.90857973
O        8.74946449       1.56998681       6.76621879      -3.66320807       0.80805710      -2.21499309
O        2.71138610       9.10445790      10.14824688       1.35270165       0.58773705      -1.05419840
O        0.08504440       7.43639194       1.76098549      -0.39293799      -0.80371212       0.56999057
O        6.03289246      10.64892570       5.15081097       0.67079362      -1.00721132       2.59255980
O        3.13783890       2.94541714       0.34484614       0.61787626      -0.51056041       1.55081508
O        4.34478655       5.03438053       7.70912013       2.04931338      -0.60592029      -1.41254735
O       10.49471881       9.96268060       4.14310967       2.08540915       2.10923743      -0.74151548
O       10.33813249       8.65062005       9.96479800      -0.22161778       1.83521089       1.00229132
O        8.63215268       9.53302499       6.33810577      -0.96506358       0.34614768      -0.57437567
O        8.68858799       2.74367706       9.43550177      -0.07995290      -0.00501691       3.09149331
O        3.50856659       0.51041889       4.70801942       0.19643921      -1.19703960       0.84014836
O        6.49842839       7.93546474       6.15164823       0.30196361      -2.54255513       2.03376117
O        8.70830217       2.47791031       3.33504972      -1.06984561       1.53691386       2.01879663
O        7.78840412      10.54170396       3.42569946       0.46375120      -0.36229843      -3.30595352
O        1.46612239       5.85199862       3.51332633      -1.05779925      -0.61398392      -0.80667195
O        5.80002525       7.88486303      11.00052358      -0.17652159       2.15748139      -1.61107230
O        4.21699281       1.16906535       2.05080151      -2.73323486      -4.64916654      -1.51425605
O        4.69774253       9.23582289       4.04784370       1.80624003      -1.46191977      -3.35682603
O        5.78745957       1.79536653       4.35640211       1.16750696       2.95526023       0.28097210
O        1.83547187       2.66801674       9.54505562      -2.02305664       2.65996881      -0.90057192
O        9.08159022       4.37815815       1.21133852       1.12128916      -2.46841276       0.00898047
O        6.90750723       0.33487948       8.23289377      -0.89165335      -0.40623725       0.02440279
O        8.97475701       6.86626205       7.72389040      -1.09498590      -0.08382379       2.72413578
O        7.39098782       5.23986725       2.69052442      -0.28582121      -2.27309945       2.42151340
O        0.05176632       5.01787684      10.90910143       0.84390000      -1.32727868       1.58279481
O        6.53730770       8.28986635       2.31166556       0.23901866       0.21743146       1.11569729
O       10.84731668       7.39113499       5.26767460       1.27563638      -0.14091986       0.53177026
O        1.51545175       0.52504088       2.89475500       2.32618199      -1.07609285       3.46602310
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.85282274 stress="0.01772726425493476 -0.015991072018768534 0.018843775778556164 -0.015991072018768534 0.06527788747646168 -0.01696654240680829 0.018843775778556164 -0.01696654240680829 0.032029278940780316" free_energy=-2690.85282274 pbc="T T T" config_type=melt 
Hf       0.45540432       8.01525912       3.54694573       3.31278016       2.69541048       8.40608476
Hf       9.37252353       0.74549058       3.55282209       4.20385343      -3.63108848       2.70367457
Hf       8.72314731       2.41380834       0.64917652       0.38537009       2.94783954       0.40908288
Hf       7.42091557       9.66689681       1.28722687       1.14034027       1.51148730      -0.24013895
Hf       3.62278543      10.07607117       2.60994341      -0.97768747      -4.14333229       7.01174253
Hf       6.50502085       5.99363273       6.25754709      -0.35166780      -7.57335453       0.16639295
Hf       1.15624498       8.36507549       0.31229560      -0.27407808       2.68615740      -3.95532576
Hf       5.60090174       5.27933036       9.28643227       2.96912536      -2.26818686      -0.41811443
Hf       7.19591706       6.61177831       1.43391762      -0.04032297      -3.50704186       0.56320644
Hf       7.38261207       2.32213306       8.08845427      -1.46056893       2.81223095       1.26719163
Hf       6.59377767       8.64909711       4.41411244      -1.50204014       4.07592631       0.24560572
Hf      10.21503773      10.86378883      10.32630889       3.14119346      -0.49882903      -2.00522080
Hf       1.07960943       4.29551762       4.78250736       0.95964154      -1.95851894       1.95817916
Hf       7.42533564      11.03789984       6.37814802       3.55072657       0.14384728       1.74286825
Hf       1.32014618       1.39040209       1.46955057      -2.50926235       1.88466619      -2.83291513
Hf      10.85520893       4.95566701       1.83185664      -2.31781231      -0.11705885      -0.75723506
Hf       9.25202268       3.32244861       5.44828542       2.36231010       1.44826084       0.52218650
Hf       9.06496402       7.73228903       5.87442511      -1.12066541       0.89708449       2.55336446
Hf       1.36532827       0.35416946       5.01095438      -1.86280488      -1.82620969       5.82954751
Hf       3.91749326       5.78242260       3.74518287       2.71846969       4.41962184       1.40186241
Hf       3.46033363       2.24254416       3.74716921       2.89838874       0.31726904      -0.48031770
Hf       3.86787377       7.27527114       0.02389155       0.50673243      -0.04982229       1.41201392
Hf       2.65176618       6.40473156       7.56016325       1.51811501      -4.04764155      -3.17791890
Hf       2.46932630       9.18802623       8.18682920       0.60332267       4.98112196       0.10072981
Hf       5.86417210       9.48672250       9.54589856       0.05641295       1.66980907      -2.57381160
Hf       2.11421549       4.57909450      10.81422999      -1.76846808       1.21800106      -3.06928333
Hf       6.71456609       3.14254710       3.32515770      -0.96811425       1.97848076       0.42649251
Hf       4.31794999       0.48547158       6.64347602      -2.42096071      -2.59860139      -0.59544805
Hf       3.38126834       3.14983121       8.14046862      -2.13356851       0.74780065      -2.33583145
Hf       8.66191038       7.31224364       9.71655728      -0.61522456       1.52272456       0.36827877
Hf       5.16281728       2.19171397       0.53291847      -3.32005551       0.24820973      -0.29179708
Hf      10.83163683       2.75734303       9.00122781       0.01218385      -1.23067574      -1.58708714
O        2.44198057       4.15302269       6.67911519      -0.72519704       2.04163300       0.35752553
O        0.87894066      10.90158883       0.22354822       0.17568519       0.32743083       1.87844114
O        8.17766949       4.98273261       5.83879604      -0.73475389       1.58933350      -1.17052813
O        3.98780015       7.18215522       8.79084074       0.56382906       1.30423986       1.10761985
O        4.31471630       5.30888035      10.78338199      -1.53821163       0.46810440       0.12940907
O        5.52158365       3.21229340       9.85142910      -0.48985969       0.17276066      -0.33331174
O        2.61860151       8.43274659       1.69723252       1.54893138       2.90966368      -1.28163030
O        0.66086038       3.29334080       2.25675740       0.75698763       0.46657259      -0.76249430
O        5.88627069       5.33585787       4.42504955      -2.01586115       1.04295982       1.85024261
O        1.91371166       2.40735606       5.24418191       1.14201597      -1.09839135      -3.52515096
O        2.02278168       6.75868398      10.74164397       0.30418638       0.26646374       1.84067529
O       10.14586390       1.21191855       1.92645761       0.67484887      -0.73745907      -1.55438946
O        5.91228087      10.95079191      11.08144614       0.12032416      -2.11563647       0.60356015
O        6.74364835       2.18698689       1.42922553       5.62644771      -0.48762151      -0.32752838
O       10.74127665       2.05036732       4.83217283      -1.03496497      -2.95230661      -1.31258940
O        8.38719341       7.88450548       3.95821273      -0.89955097      -0.90421085       0.81266594
O       10.23433226       4.74523807       4.33331518       1.77057774      -1.30572570      -0.38705917
O       10.53714937       0.85327392       8.74903996       0.49417343      -0.77512668      -0.44028252
O       10.25541087       2.02643312      10.84775376       4.67717723      -1.15024221       0.00573047
O        1.32847139       7.85255485       7.72399237      -0.49844128      -3.48021943      -0.38707771
O        3.04571432       4.22690282       3.89322639      -2.54083929      -5.00896646       0.07053970
O        8.49428831      10.96884142      10.94613680      -2.69138236      -0.14738330       3.24288140
O        7.42965797       8.79609231       8.73572520      -0.53585443      -0.24029576       3.03691249
O        8.53555548       7.86127071       0.66302243      -2.24238647       1.41766360       3.50955021
O        7.08451804       4.50736498       7.80181785      -1.84251202      -1.30575810       1.76256129
O        4.30387326       9.76364006       8.03456754       3.79823479       1.97063006      -0.37930994
O        4.12212959       6.51709192       1.95106770       1.18471743       0.52547822      -2.40224061
O        5.24059645       1.95508469       7.41744484       0.61343737       1.50192334       0.27248739
O       10.35648312       3.15955529       7.10002130       0.52575789       1.84090990       1.20251089
O        7.46250908       5.66044590      10.42296618      -1.06511168       2.03659875       0.81729729
O        2.14489721       5.21678976       8.96317478       0.52432818      -1.57274780       0.24178586
O        5.00656441       3.09657350       2.50016586      -2.23930349       4.33472926      -1.48764879
O        3.21480300       6.73709666       5.20625651       0.69958020      -0.47412885       3.11200488
O        2.09707512      10.30504935       6.53247265       0.13299723       0.80943678       1.05483440
O        2.40000441       9.05752951       4.25540750      -5.95144860       1.43230762      -3.68102347
O        2.69088907       1.53438685       7.45351243       2.07614543      -1.03929317      -0.33725131
O        8.52528904       1.64522227       6.55747183      -2.87519907       0.44966801      -0.37024665
O        2.71722003       9.21836851      10.15721621      -0.04233962      -0.70357514       1.39666110
O        0.19246808       7.67962268       1.72832199      -2.93911111      -2.38116587       0.51188477
O        5.91870172      10.80966430       5.34648786      -1.28749125      -3.18413115       0.44437258
O        2.72154392       2.90658515       0.39504188       1.34103158      -2.49556894       3.87421265
O        4.65843937       5.13385143       7.54729390       0.52991112       0.47157986       0.06405253
O       10.75201794      10.03655474       4.19876536       1.07431368       1.55368851      -1.08111143
O       10.25501000       8.69998906      10.29042325       1.80036328       1.29949931      -0.51679381
O        8.70417366       9.68586367       6.44760708       0.85802997      -1.66614626      -1.66057629
O        8.68195499       2.80400829       9.45715629      -2.07547397      -0.21350259       0.27948995
O        3.51586870       0.55900184       4.69310875       0.06587082      -1.08480862       1.22405457
O        6.91532195       7.85663327       6.26257752      -2.09357732      -0.08944622      -1.63483270
O        8.66571866       2.46656167       3.43654783      -2.95992557       2.24660408       0.64857325
O        8.09834762      10.31502690       3.37410774      -2.23247796       0.35912794      -2.88186617
O        1.31925981       5.96657213       3.79855899      -1.21767904       1.60337201      -2.71344371
O        6.11452567       7.87020061      10.80734319      -2.64934114       0.97538280       1.24697485
O        4.27150833       1.20586613       1.92737186      -4.77910255      -5.84883038       0.98506864
O        4.36186328       9.07595978       4.23485338       5.29495785       1.01954116      -4.04631991
O        5.84548614       1.71936532       4.30903820      -0.21727498       2.76855317       0.84888780
O        1.80590267       2.77635378       9.50136715      -1.85948753       1.63760397      -1.39759905
O        9.20229390       4.39156888       0.98482329      -0.00808932      -3.02198676       1.39337398
O        6.93131348       0.12842642       8.21059346      -0.81673797       1.39069019       0.98424655
O        8.76354233       7.02662333       7.97149534       1.70354299      -1.69978623      -4.26310102
O        7.56734451       5.04995309       2.77850206      -1.06853562       2.58517867      -3.30184239
O       11.07041017       5.25567018      10.86606007       3.40231529      -1.68563451       2.48590477
O        6.30712804       8.51531382       2.44379019       0.42107650      -1.14993692      -2.85774726
O       10.80010461       7.60294081       5.55595213       3.68701873      -0.53934995      -2.64785589
O        1.67588700       0.65450640       3.21645556       1.88304351       0.98446566      -6.92220080
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.65605944 stress="0.06786674359017086 0.013736382883312137 0.0032463748955485947 0.013736382883312137 0.08904308940593923 0.006823954586567889 0.0032463748955485947 0.006823954586567889 0.024245276547977455" free_energy=-2686.65605944 pbc="T T T" config_type=melt 
Hf       0.27280772       8.09220224       3.96474765       0.00012978       0.11237054       2.05203413
Hf       9.63515255       0.39976730       3.38833242      -1.79514896       1.13162954      -0.65075440
Hf       8.87982415       2.31804943       0.71923227       0.36946271       2.27199489       1.40398774
Hf       6.93035980      10.36445434       1.20010295       1.46031747      -1.99314765       0.63019115
Hf       3.21902403      10.23032805       2.92444183      -1.46902458      -3.55306761       1.62363588
Hf       6.29930110       5.29927346       6.31582923      -1.17355511       0.75772998      -0.14380060
Hf       0.95511325       8.28727611      11.01585344       5.42066138      -1.23591385       5.78207280
Hf       5.42466445       5.53815032       9.57163016       1.21755696       0.26724036      -3.09541745
Hf       6.72526740       6.30804395       1.84924148       4.51415107       1.27352462      -5.99004342
Hf       7.10439105       2.73179482       8.30212158       2.13833165       0.11489130      -1.14065803
Hf       6.80317974       9.13021815       4.24937685       0.65691706      -0.66516910       2.51171357
Hf      10.37135236      10.74075727      10.58724614       0.57291021       0.50424721      -2.16848744
Hf       1.59051660       4.31479382       4.79204172      -1.33997448      -0.60987042      -1.04081800
Hf       7.86906443       0.13601765       6.64510925      -2.39065488      -0.88271379      -1.53269781
Hf       1.49738069       1.66977183       0.90794727      -1.48113604      -1.29081490       0.98340881
Hf       0.02422677       5.12258265       2.21785133      -3.96448670       1.39962941      -2.37573068
Hf       9.68741038       3.35688096       5.70371996      -2.78429887      -2.02681232      -3.86862097
Hf       9.38823583       6.65887731       5.82066834       0.56847166       3.01313792       4.42910659
Hf       0.95918766       0.31786651       4.98997241       1.67946331      -1.60883225       1.20550481
Hf       4.09430480       5.92519788       3.87443613       2.56950163      -4.69904496       3.51279530
Hf       3.57205854       1.99377495       3.46748257       5.56063749       1.15879783       1.17594067
Hf       3.82630614       7.39412543       0.70556396      -1.07509737       0.96779496       0.43103867
Hf       3.04351372       6.24270895       7.12175313      -0.32384746       0.86530807       5.95291082
Hf       2.27788488      10.14274939       8.43201650       1.19276037      -1.55581127      -3.06496154
Hf       5.60288341       9.25058916       9.18249708       0.40731956      -2.67606174      -1.12263741
Hf       1.94791420       4.53020655      10.45274154      -2.15417380       4.04054913      -2.93045971
Hf       6.97381247       3.36163792       3.02631681       2.21172353       1.22132597       0.59762372
Hf       4.21220886       0.17800592       6.58506370      -0.71541578       1.01736925      -1.92166773
Hf       3.65057457       2.91399400       8.38360806      -1.64652568      -0.19336699      -3.94350261
Hf       8.55288879       7.43964885       9.74520679       0.49465077      -2.02931144      -1.33846965
Hf       5.02284451       2.36971378       0.30725640       1.81048029      -1.84463174       3.78570650
Hf      10.94700717       2.42970324       8.74514416       1.82498267       0.52234903      -1.41368731
O        1.11629247       5.45820210       6.04960342      -0.88202852      -0.35820554       4.16774364
O        1.19171465      10.55367361       0.10270493      -2.32688317       0.18144558      -0.23118281
O        8.11075491       4.88615152       5.69736620       3.83463388      -1.30923747      -0.71086763
O        4.95461214       7.13224106       8.38173846       1.41973740      -0.40552050       1.88244188
O        3.80540337       5.57025801      10.98083495       0.20054667       0.25040774       0.53282475
O        5.55174588       2.94478446       9.71929903      -0.88722521       0.70722353      -3.45286749
O        2.74864073       8.22785612       2.19831987       0.85761431       1.28584206      -0.85658637
O        1.04627993       3.61499638       0.75249813      -0.15913172       0.62089305       4.14924068
O        4.73609180       4.70829877       5.33212423       1.48191489      -1.13070523      -1.09438043
O        0.87246838       2.38575285       5.13962949       0.18410410      -0.79958400      -1.31036761
O        0.93955157       6.40914297       0.06435755       1.95733092      -3.14886916       0.21995642
O       10.56128517       1.99939096       2.28919509       0.56978997      -2.11322754      -1.79367489
O        5.81846941       0.25875420      11.08036705      -0.28310034      -0.32942346      -0.45776923
O        6.89741695       1.88175792       1.80389501       2.58923109      -1.23187402      -3.77297145
O        9.84144066       0.47246039       5.61796369      -0.00803091      -0.48788412      -1.90742312
O        9.11251353       7.78996871       4.33239015       0.09394350       0.05703091      -0.73457900
O       10.77604412       4.45136629       4.04264022      -2.24301454      -1.87728069       1.78507481
O       10.94984256       0.24847187       8.76304050      -0.35943988      -1.60546104       1.89086725
O       11.08297296       1.82317377      10.76090241      -1.65994130      -2.31824538       0.13770725
O        2.18072488       7.73700823       7.47562369      -1.63111518       3.30957415       2.30672777
O        3.05682559       3.96324826       3.27341881       0.48230735      -1.21848165       0.60196464
O        8.89764440       0.35491232       1.02943624       0.86485659      -1.01935672      -1.19554363
O        7.47186850       8.73901888       8.84361928      -4.42926899       1.71170988       0.28424628
O        8.44044746       8.89284368      11.07334329       0.97342113       2.43991751       0.60887696
O        6.92126896       4.75737089       8.32367858       1.82185512      -1.34668061       0.43401219
O        3.88196327       9.30458852       7.41089626       1.59992627       3.77324463       2.62531472
O        4.92525987       6.59256985       2.38564378      -1.76148138       3.31920224      -5.88192953
O        4.05773683       2.23138779       6.61131813       0.22746725      -0.12646797       1.43307922
O        9.45549063       2.37275354       7.45547666      -0.74537420       1.23815826      -0.29595641
O        7.61665477       5.75794713      10.74582146      -2.93655710       3.70338010      -1.03821152
O        2.90211898       5.15483707       8.73021116      -2.12133953      -3.95313378       3.22984857
O        5.60032838       4.01453608       1.26450815       0.10498918      -0.77797352      -0.19671826
O        3.11540830       6.25662129       5.36194857      -2.21151481       2.93875484      -6.47523867
O        2.10594459       0.04580965       6.60895303      -2.35047358      -1.72039011       2.30937107
O        1.90013399       9.57124141       4.41775155       1.07341283      -2.14682374      -0.08281248
O        3.61445900       0.58293382       8.49895386      -0.52014339      -0.71137427       2.46838407
O        7.09812338       2.47154323       6.16988935       1.49880404      -0.64134083       3.75654635
O        2.94235039       8.63406604      10.43072680      -3.23927291       0.18573979      -1.02877891
O       10.84756005       7.29068453       2.29947531      -0.59413631       0.32620639      -1.99534320
O        5.88422771      10.91577397       5.72477735       3.16397486      -0.95934138      -0.38839416
O        3.01658019       2.42884053      10.68725486      -0.67750192       2.09517023      -1.63550726
O        4.85109882       4.62870710       7.78802369      -1.41053569      -1.69563872      -0.25200274
O       10.90684207      10.01872871       3.65629321      -3.47018339       1.48280076       0.33556660
O       10.84110588       8.48170819       9.80461789      -4.72293870       2.19688947      -3.47082952
O        7.71920131       9.14120836       6.19635381      -0.49577409       3.38404918      -2.51758586
O        8.39158749       2.36456840      10.00069820       0.04707347       0.15160565      -0.39428327
O        3.27302816       0.36138704       4.67433160       0.31197179       2.98523988      -1.94696189
O        6.06778522       6.84832828       4.88803045      -0.91978814       2.72674447       0.89776954
O        9.05042078       2.47152279       4.04194379      -1.92250728      -0.29661436       1.28230566
O        7.94660568      10.18849429       2.99246182       1.06507518       1.97660731       2.39248971
O        1.12683561       5.93555885       3.44012107       5.15422393       1.24944372       1.17136730
O        5.21647308       8.38657440      10.95810290       2.39515668       0.54674985      -1.44259385
O        3.74862539       1.26457257       1.52564367      -2.18852892       0.37703951       3.53621356
O        5.17528577      10.68118156       3.20207138       0.53352148      -2.78047938      -1.54871127
O        5.75176409       2.41634294       3.92720745      -6.04654218      -1.36645077       0.58802892
O        1.43842755       2.73642249       7.55558245       0.94668577      -0.59682330       3.27333596
O        8.79153684       4.78157123       1.57285396       1.45165876      -2.45079544       1.10130484
O        6.84768727       0.61469874       8.29173495       0.76935729      -0.61155126      -0.96102538
O        8.49830519       6.75468510       7.73513419       1.39283032       0.27733244      -0.39575495
O        6.64213836       5.29612173       3.27586299       0.82480982      -3.14231622       3.71476001
O        0.08666352       4.22879519       9.35076338       1.88124257       0.19072810       1.83795647
O        6.75306475       8.35313215       1.82684021      -0.24914874       0.21564152       2.47715951
O       11.07346248       7.60383140       6.31070284      -2.54535859      -0.45155651      -4.18055793
O        1.48075371       0.06465856       2.78351771       1.86772228       5.44901594      -2.12033226
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.36586605 stress="-0.0009055409317329618 0.012107324665812526 -0.0009419566547203983 0.012107324665812526 0.02722653253311035 -0.01889523529864255 -0.0009419566547203983 -0.01889523529864255 0.014701529603046373" free_energy=-2693.36586605 pbc="T T T" config_type=melt 
Hf      10.43681754       8.48894010       3.95363093      -3.70227699      -1.44125602      -2.94898372
Hf       7.72958272      10.20426522       4.60089820       0.15103098      -1.66886983       0.17881879
Hf       8.06063992       1.90371312      10.46280461      -0.67849080      -2.83733465      -0.95987277
Hf       6.75567421       9.77533859       0.53942107      -0.51697657       0.01337574      -1.04169507
Hf       4.83290458      10.70566736       2.90442876      -3.32820425      -0.92967275       0.75837350
Hf       7.27303467       3.61115422       7.58590463      -9.51265694      -2.20595420       0.85353508
Hf       2.47170706       9.20386915       0.76400372      -1.87440227       0.40728110      -3.26008842
Hf       5.07870413       6.99338213      11.03857605       1.05406987      -1.86599182      -1.05658062
Hf       6.58447856       4.23355504       0.60294801      -4.10421734       5.27104048       3.12239869
Hf      10.11959581       3.45056668       7.54408242       5.81112359      -1.37075895       1.88964464
Hf       7.15493801       7.19095805       2.61664017      -1.38973301      -1.82181858       5.30487384
Hf      10.87149447       0.88240872       2.07678936      -1.03025858      -2.22933764      -4.06360306
Hf       1.14425399       5.44001320       2.74666383      -6.66165401       2.20954378       4.13261093
Hf      10.43333082       9.74805595       7.35967686       1.83714698      -1.34041618       0.25776177
Hf       1.05002590       3.52884113      10.58182607       4.36132210      -0.24412292       2.05853200
Hf       9.51634669       5.56000233       0.78359504      -2.70876373       4.66548749       2.41943814
Hf       9.75879502       3.36500224       4.16363191       3.35219283       2.72102834       0.36039307
Hf       9.15508605       6.57829752       8.30502738       2.78772756      -1.61747342       2.50308375
Hf       1.89159885       9.95433840       4.97401942       7.52847171       1.87408729       0.98151331
Hf       5.79185943       6.43537529       6.28187172      -0.10116063       0.64982940      -1.96846469
Hf       2.92253025       2.67201129       2.92186370       1.81114501      -2.60595409      -2.16372307
Hf       3.85801285       6.41047330       3.27003117       4.45500009       3.18151153      -2.05293726
Hf       2.12461923       4.65343027       6.00032582      -1.55931431       3.26268409       2.76468263
Hf      10.77223706       0.37671702       9.83156364       2.77597683      -1.77093160       7.55655154
Hf       3.90827812       9.02308438       8.19455417       0.50766667       3.84020724       4.60473625
Hf       1.08415513       7.03734041       9.61218691      -1.63187685       3.46127883       1.08728446
Hf       6.57517490       3.29375822       4.41766792       0.22098016      -4.44683070       1.43850933
Hf       6.22735443       0.60119804       6.60296348      -2.48652508       3.43329585       2.47212336
Hf       3.91233976       4.33433039       8.93163813       1.60275307       2.69491665      -1.26663098
Hf       7.07242932       8.73987948       7.81443051      -1.54063861       1.13003498       4.65074144
Hf       3.84704675       1.27065787      10.48840592       2.39825540      -7.36902474      -0.45303112
Hf       2.15535171       1.58624381       7.49124801       0.08380222      -1.44140458       1.30144900
O       11.06318292       5.42100423       7.70249313      -0.87924166       0.20023042      -0.12301548
O        1.00083282       9.17251721       3.33105694       1.44112250       1.94716733      -1.82967882
O        8.65623439       2.97136445       6.47339578       2.43073101      -1.16018019      -4.05040429
O        5.15500534       7.68372552       7.70438471      -0.31669650      -1.52598756      -0.75889153
O        3.46976325       7.87334744       9.93076096      -0.67340361      -0.26839432       0.16111377
O        4.46469916       5.13786087      10.55639159      -0.34349684       2.48936564       2.92565379
O        3.62929570       9.39872642       4.40274269      -1.52458303      -0.68202135      -1.40097182
O        8.39470967       4.15599058       0.15989232       0.63616557      -4.82297060      -1.30968441
O        7.06687662       4.81427938       5.47500881      -0.73362615       2.00131081       2.19380518
O        8.14203343       2.74872614       3.39888578       0.32308238       1.28911426      -0.27080209
O        1.08814313       7.59099526       0.26107976       1.30143881       0.87438983       0.79068863
O        1.09919898       2.18029868       9.27401009      -1.49682387      -2.24812856       0.21705312
O        7.94377874      10.95623120      10.78577619       0.94351949       2.97998581      -1.65947463
O        9.71280976       1.33554335       0.53423380       1.12495207       0.24383859       1.73968114
O        8.95095965      10.37007057       6.37585368      -3.49267893      -0.15003232      -0.99707002
O        2.14105528       3.77228313       4.50029934       1.33397965      -4.34147432      -5.09546352
O        5.58874526       3.41266638       2.88887130      -2.59612290       1.06025987      -1.39369647
O        0.25135701       9.53701532       9.32560470      -0.87791415      -0.49042876      -1.14113602
O       10.82171659       4.66252500      10.98575742       1.90951367      -1.58019422      -2.53607926
O        4.10927190       5.24086891       6.31097963       0.20261404       1.29050406       0.19625166
O        1.20695299       2.37220817       1.61511325       1.48382015       0.50915099      -1.54333227
O        4.68045199       9.75294520       0.90622374      -1.17111072      -0.59798184       0.94471477
O        6.86337513       5.90690545      10.69735581      -1.44426983       1.54158593       0.96847541
O        9.96538370       6.84093320      10.11050030      -0.03124174      -1.00835118      -1.02055927
O        7.13669845       1.51274632       8.46295836       1.30077396       2.17550615       0.06988908
O        2.41226808       8.84922485       7.16846437      -2.45190240      -0.07252273      -2.36369635
O        3.29514053       7.67852027       1.88237916      -0.01834439      -0.84216803       0.63781825
O        5.65533628       2.61145091       6.60560582       1.13952773      -1.45665666      -2.20486993
O        8.64100960       4.63192903       8.26173422       2.56159732       0.72944490       2.29235893
O        5.31102230       6.04519590       1.84348952       1.26112569       0.95718381      -1.05831504
O        2.02490574       5.46391163       9.80815415       0.56584976      -4.42114628      -0.63072898
O        6.07079565       2.54626575      11.00777837       1.19933710      -1.94462138      -1.26766080
O        2.37320039       6.21705166       4.41402625      -2.10075003      -0.12161759       0.43698083
O       10.62331517       0.33731311       8.08216327       0.01067144       2.91974071      -5.80557612
O        5.82180362      10.56138881       4.47064672      -0.08053975      -1.03891689       3.70815396
O        3.78099088       0.53928111       8.36549890      -3.24203859       3.74288618       1.46351924
O        5.46537115      10.44652673       8.10406104       3.91634620      -2.67144509      -3.29460586
O        2.72233809      10.40175484      10.26760145       1.16898049       0.83388834       1.69540442
O       10.62658030       6.84373282       2.84860901       1.57616696       4.58292501      -0.59061211
O        8.32985029       7.90951355       4.10266889       0.95267464       1.61100015      -0.55008735
O       10.48654888       4.77437275       2.27811958       0.10861221      -4.69070596      -1.58976341
O        5.80166470       4.61596693       8.78559861       1.03650073      -2.35030697      -3.55508079
O        2.68907379       0.61390633       6.05770115      -2.05747305      -2.78573744      -3.06887867
O        0.62870193      10.62769037       0.64878054       0.22441654       1.28913399       2.29927275
O        9.14374907       8.55912970       8.22565786      -1.48160860      -1.14436994      -0.81302560
O        9.76388209       2.19182216       9.43600716      -1.35290889       2.12944141      -1.87188538
O        3.87737148       0.90640034       3.89410765      -2.82679906       4.83413935      -1.49702118
O        6.59110645       8.71088364       6.06827939       1.37011806       0.06985272      -1.58320990
O        7.35384382       1.00698232       5.02736455       0.30719007       1.64791026       1.91914573
O        7.96393998       5.56703153       2.26467686       0.42782587      -1.49100816      -0.70019508
O       10.84594548       5.14785918       4.41911254       0.95637386      -2.78031271       3.12718287
O        5.68874353       7.28962155       4.29226348      -2.26565632      -3.26539851      -0.13920583
O        3.31735265       2.90796724      10.04228049      -2.23778400       2.87416861       0.19708496
O        6.23273640       8.82131664       9.93569964      -0.48816566      -1.74065792       0.26955662
O        3.86557343       1.52874141       1.27145383      -0.98818284       0.10446033       1.54357476
O        2.63517629       3.43546052       7.49152902       1.50397486       1.86289780      -0.01860855
O        7.61043797       8.12996247       1.10865814       0.43322863       1.24581760      -1.30959991
O        9.15371828      10.45218583       3.41298105       4.47288838      -0.47682231      -1.87075486
O        7.25914043       6.57808193       8.02307784      -0.14056773       2.20926431      -2.52859478
O        2.78080440       4.66263963       2.11012064       1.79293562      -0.90852722       0.18087342
O        0.51512143       2.60253434       6.42360890      -1.57653805       1.59256986       0.99102985
O        6.61096336      10.74481025       2.31411008       2.66046968      -0.07546285      -1.74029046
O        0.13068511       9.48553068       5.51947902      -2.26435380      -2.07664021       2.65285453
O       11.03065482       2.11293470       3.52528532      -0.83521714      -0.21639507       2.09894442
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.46581977 stress="0.0342815621242649 -0.009352864725062403 -0.006485147739087519 -0.009352864725062403 0.06776122996089597 0.016530885999806497 -0.006485147739087519 0.016530885999806497 0.04609974087820618" free_energy=-2693.46581977 pbc="T T T" config_type=melt 
Hf       0.56722053       8.72811398       4.62586661      -5.65619289      -1.07804462       0.08796796
Hf       8.70671381       0.14861210       3.11605542      -3.16659712      -1.20053057       0.27560809
Hf       8.21719181       2.74258242       0.71129304       5.06361219       3.21462019      -0.42268843
Hf       7.90196919      10.75019544      10.51546719      -5.09472127      -3.09029355      -2.88907434
Hf       5.31120668       1.67017081       1.03889485      -2.73120002       0.03253168       1.13389347
Hf       7.61556503       3.36743265       8.07404765      -2.67465287      -0.11397904      -0.24823819
Hf       1.43658206       9.59252083       0.68938549       4.45954837       0.66548263       3.82024305
Hf       4.61308123       9.21102553       9.89348290      -0.98825026      -1.98364717      -2.87826463
Hf       6.62884937       5.49508175       2.34440615       1.62933380       2.58720455      -2.59982339
Hf      10.61275538       4.24301121       8.38149676       1.04675098      -2.98637739       2.39858917
Hf       5.57374573       8.95389012       1.46628678       2.35296614       2.29029427       4.72134136
Hf       0.15763264       1.47850179       3.75973311       2.37357058       0.47754787       2.15060808
Hf       0.85430335       5.39204971       4.21604680      -3.13226573       0.48627294       1.36829970
Hf       9.77536969       7.01796834       6.99995404       0.12775467       3.14353155      -5.09664155
Hf       1.42891074       2.97865656       0.84980064      -3.42274662       1.01717101      -2.27155004
Hf       9.94339684       5.59767060       1.39801998       1.14105443      -0.03541333      -1.15050444
Hf       8.93215573       3.32530376       4.99095264       2.82071371       1.74323325       2.73427121
Hf       7.94501588       6.50640428       9.58715285      -2.78905955       2.89286593       2.78713473
Hf       3.31940829      10.55376903       4.14256441       3.60257710       0.10053993      -3.16087538
Hf       4.45927387       5.22930634       5.22586138       0.09699500       1.93365535       1.27805470
Hf       3.40024987       3.16672711       3.13787555       1.50953469       0.76768971      -0.01748058
Hf       2.89447731       6.42862178       1.28973970       7.42521435       1.51008453      -2.20322682
Hf       2.38114062       3.15332460       6.55841563      -0.21914372      -3.83020535       2.42722378
Hf      11.03686029       0.68184957      10.16060752      -0.56462678      -0.92064611      -7.83678474
Hf       2.02009913       6.79806557       7.27542642       3.85406633       2.82596667      -0.33447434
Hf       0.63826451       7.21418338      10.11859515      -1.19352337      -1.41261917       1.11133346
Hf       6.24358066       1.68888909       5.07195661      -4.75359558      -2.31717165      -0.36448059
Hf       7.23750157      10.16395351       7.16049837      -0.86336785       0.10651631       1.20930445
Hf       4.31993033       5.27606856       9.35524055       0.85027576       2.06922978       1.81703906
Hf       6.46623062       7.14317473       6.19186076       1.07091577       2.33780515       2.00015393
Hf       4.74562682       1.72697755       8.64697427      -3.37223830       0.28335027       2.08298580
Hf       2.05631500      10.37756972       7.26125584      -3.25948106       2.06954957       3.45201921
O        7.76625599       8.07397834       7.99973988       0.84723895      -1.03904777       1.33837050
O        1.75640658      10.60699964       2.34424732       0.43191925      -0.04764310       3.62517758
O        9.17187609       3.25663865       6.95008741      -1.05574721      -1.26103655      -0.78371918
O        3.64896144       7.58866359       6.00976366      -0.59615350      -4.13309954       1.42490215
O        2.53317802       6.61185728       9.56831994       0.25247667      -1.25177547      -2.03080269
O        4.35158461       5.34828615       0.13956358      -1.18210889       1.14696114       0.40529387
O        4.68985340      10.62270826       0.78552484       0.76626160       1.27570562      -2.15825606
O        9.59049984       1.68365096       2.03470279      -1.70371052      -1.32595441       1.66625129
O        4.06091132       3.23517662       5.23013662       5.44278642      -2.72276831       0.55440712
O        9.00210219       5.48822316       3.05283526      -2.39668104      -1.51865655       1.02304289
O        1.34508349       7.52627150       0.88149002      -3.68546043       1.61788668       0.00784926
O        1.17274612       0.90302514       0.32225471       4.50829759      -0.54841158       3.76445538
O        9.45571866       0.20191336      11.04911708       2.55559355       0.77879945       3.87780796
O        1.61428197       2.70200357       2.90926991      -0.42521510      -2.57223168      -3.00916697
O        8.40037555       0.10560651       8.69243037      -1.92548013      -1.58773473       0.29842134
O        2.56097449       4.40102860       4.74317731      -4.26438223       3.42181568      -3.49880292
O        6.57195598       3.31425491       1.60283770      -0.41084325       1.27306972       1.06023308
O        0.19030291       7.14542675       8.22578226       2.22001253      -1.05473157      -0.63250477
O       10.46468398       3.75347909       0.96494295      -0.69330265       1.25294700       2.20174688
O        2.55318221       5.04148715       6.90697986       0.08824133       1.98786150       0.90438336
O        1.18719961       1.26507885       5.38618223       1.36274381      -0.30572732      -1.93832899
O        4.83574697       2.82615643      10.59977994       2.11796836      -4.19704541      -1.75131752
O        8.13999789       5.15292704       0.70429083      -0.34746038      -1.36868079      -0.79184756
O        9.75431519       7.24007915      10.57723905      -2.01973190      -2.73160493       0.36929087
O        8.78106679       3.25708850       9.56415045      -0.23467146      -0.60306512       1.37770607
O        2.77669633       9.21235242       8.78044633       0.26979777       1.33010447      -1.29713986
O        3.15482099       8.57210957       0.39274209       5.20617903       0.73795180      -1.14637217
O        6.77836439       3.46622255       5.65635672       4.34144608       0.51339097      -0.99103225
O        9.02840049       5.80769246       8.23400073       0.88694948      -3.51907645       0.74506891
O        4.12977603       5.67905634       2.77417151       1.64633543      -1.48284471       2.28734823
O        0.37603369       5.03234588      10.04405234      -0.77182834       1.47188011      -1.90089869
O        7.14424759       1.12109520       0.53754214      -0.03156943       0.28216021      -1.93408669
O        4.43085805       9.15814158       3.26982624      -0.52812952       0.80205842      -0.78793959
O        0.42736294      11.00140795       8.17734616       3.14761105       0.47533136       1.02437160
O        6.93124128       1.29160485       3.38252781       2.77606832       1.89421977      -1.00606360
O        6.39934747       1.67234452       7.82387535       2.02274801       2.66457888      -1.20079290
O        5.80034137       9.02662508       6.57156456       1.60252531      -0.71025279      -0.59048463
O        5.23523169      10.72714117       8.62783013       0.23792668      -0.60521940       2.18719608
O        1.00758722       7.00415286       5.56435898      -0.64099659      -2.12218616       0.06923279
O        0.24611910       6.90696630       3.11404576       0.50170487      -0.08037586       1.09373911
O        0.05926803       3.60265784       4.01084354      -4.50540115      -0.92229915       1.42480145
O        6.82390702       4.93944378       9.01642883      -0.71735246      -0.27590661       0.75814983
O        2.10585773       9.45514708       5.34340401       2.71625292       3.04887063       0.52302654
O        0.01671573       9.29436150      10.73375962      -1.13813323       0.63063519      -2.70001825
O        8.46001435       7.47940153       5.70159778      -1.94980970       0.00984792      -0.73978005
O       11.10396559       2.53884879      10.20595133       1.00335956       1.11238482      -1.69328554
O        4.37737819       1.46809784       2.95932092      -0.74085916       1.19001858      -1.54228817
O        4.67201671       0.45685350       5.11715225      -2.23718534      -1.52959243       0.48639763
O        7.29311861       0.21818391       5.58874026       1.96852915      -2.33949220       2.17108942
O        6.71710969       7.08531278       1.07328844      -2.13669968      -1.22486584       3.84849833
O       10.20562055       4.99998528       6.01174410       1.18528178       2.61120631      -0.63091387
O        6.39467659       6.21119495       4.47661406      -1.96282687      -1.43124594      -2.54941302
O        3.53968927       3.61188309       8.54830866       0.75750720      -2.10364225      -1.71419203
O        5.23217460       7.06799325       9.35385335       0.17087813       3.03251151      -0.19934873
O        3.32535808       3.29315309       1.14713114      -0.56955249      -1.31319379       1.22538695
O        3.27486355       1.24197015       7.46653917      -1.67322636      -0.96415971      -0.59566842
O        7.08957924      10.32754070       2.27739493       1.27588727      -2.53551984      -0.86460254
O       10.41295498       9.88798652       3.56234479      -1.29761851       2.25720300       0.04123611
O        5.62624825       5.30457279       6.84632207      -1.42871409       1.97331958      -1.18092214
O        1.58726080       5.30878172       1.45608208      -4.45341981      -6.41252313       1.49723481
O        0.61207484       2.94868149       7.36370751       0.77154790       2.09072336       0.71180470
O        6.63199498       9.06366878      10.82147567      -0.89774050       1.47756382      -1.49177893
O       10.92055015       9.02152635       6.74995968       0.64441134      -1.06463425      -3.91141518
O        9.56306826       1.23136870       4.85972316      -0.64769629       2.95902264      -2.11270189
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.44896872 stress="0.03262825250433214 0.03238611219660109 -0.015622301140246424 0.03238611219660109 -0.00037212873553372475 0.0016317755333956749 -0.015622301140246424 0.0016317755333956749 0.017830182321432114" free_energy=-2691.44896872 pbc="T T T" config_type=melt 
Hf       1.59425724       8.58363938       4.37967353       2.17555182      -1.87477251      -2.91937036
Hf       8.20223959       0.10179556       3.49054407       3.41457364       0.54715043      -1.48369869
Hf       9.26693935       2.99209683       2.25330734       2.15432335      -0.95104718      -1.84964846
Hf       6.64325943       0.54590723       0.30826551      -1.71830500       3.01094058      -0.94452569
Hf       4.02184463       9.21462899       1.98893135      -2.51639597       1.05458056      -3.92188056
Hf       6.81628413       4.87424351       6.58158764      -1.00837659       1.57376460       1.18888699
Hf      10.29656919       8.42188357       2.31195547       0.18239885       0.35917556      -1.90056304
Hf       7.21360491       5.41973788       0.84438845       0.26113253      -0.63270581      -2.41811957
Hf       7.05020721       8.76457121       1.79676129      -2.11247517      -0.40110361      -3.89927281
Hf       5.74826482       2.39444939       8.57123964       2.18577561       3.40357825       3.42735332
Hf       7.60560325       8.79851772       5.38130853       0.41662389      -5.73872474       1.25547545
Hf      10.07688723       1.09118533       9.63785265      -0.16448415       0.15379661      -2.91228810
Hf       1.21852167       4.09574832       4.32590621      -0.74176289       3.80377547       4.17999955
Hf       8.72384496      10.58126737       7.41459113       4.13791929      -2.39797896       3.84135494
Hf       0.84005490      10.66697288       1.09410479       0.03041180      -1.27776062      -1.69863411
Hf       1.38808531       5.23155548       1.18248152       1.38678825       0.26103559      -0.10051167
Hf       9.25344798       2.30640066       5.33762883       1.55301581       0.72642002       4.26382271
Hf       9.78942265       6.70249192       7.40939921      -3.38997296       1.94607988      -0.40643965
Hf       2.85025691       1.08909081       4.50095513      -2.20513397       0.05642851       1.79608465
Hf       5.24949635       6.54465013       3.26104107       1.85427872       1.70085869       0.67178941
Hf       3.56633512       2.49771290       1.95419354       4.01512177      -1.97720748      -2.03958863
Hf       2.53044749       7.91223442      10.29178757      -3.66402407       2.53384286       0.49977288
Hf       2.27833240       6.20191373       7.37174415      -1.46528821      -1.69741685      -3.85379274
Hf       0.85742075       9.74240595       7.05332416       2.94266525       3.59210775       4.38353578
Hf       6.07953506       8.00220005       8.46028248      -3.69611450      -1.02423612       0.14622419
Hf       4.21439113       4.83374208       9.48294121       4.07276248       1.22381651       2.97654366
Hf       6.22947549       3.28910522       3.87728739      -0.41054030       3.54504416       0.32640178
Hf       5.60344911       0.33648483       6.72017821       7.52666330      -4.31399771      -0.38029466
Hf       2.21452433       2.16563226       7.79344666      -4.00789885      -2.82895983      -2.15675158
Hf       8.77167894       8.73802888      10.15509481      -0.24714183       1.31605155       2.43140366
Hf       3.45292812      10.85405076       9.30384354       1.44727909      -1.11609997      -3.37576897
Hf       9.48631352       3.85543249       9.41238962       1.36514312      -1.25351793       1.13971932
O        2.37633423       4.77926467       5.97359833      -1.63667312       0.70217968       0.21317490
O       10.62304882       9.09649356       0.17470547       0.36457842      -1.48138542       1.29729622
O        8.16696797       3.92806294       5.47649109      -1.37230816      -0.12146086      -0.87091846
O        1.66361845       9.32821060       8.88549714       2.14910165      -3.44004478       1.55059733
O        3.02909166       6.43477805       9.13023248       0.46131468       0.15936525       0.71326906
O        6.29247083       3.72195454      10.35774181      -2.28095461       0.13228188       0.94077647
O        1.57110377       9.11603935       2.30958682      -0.27156873       1.14878580       0.99426112
O        9.88474838       1.15480768       3.43271700      -1.76445399       3.46866406       1.05471002
O        5.36086216       4.82380697       5.24165898       2.11405853      -0.08262446      -3.14512296
O        2.95089408       0.73181672       2.55262717      -1.33954431      -1.63579721      -1.72398200
O        1.30100992       7.08776685       0.76313812       1.02689186       1.13480699      -4.35922590
O        7.57722565      10.65851205       1.66391246       3.50836338      -3.16758458       2.55361254
O        2.25661701       0.36002050      10.58321527      -2.54054693       3.28868915       1.99730134
O        5.62321760       0.71145254       9.58829081       0.51915684      -0.38357809       3.73410887
O        8.75786667       0.32907531       5.78121667       1.84274914       0.36906142      -5.69868508
O        6.32984798       7.90899783       4.36290671      -2.25309226      -2.14720392      -2.23822317
O       10.44465436       3.76972010       4.00705092      -0.28328585      -1.29763279       1.05771983
O        9.87043817       2.39918591       7.26236891      -2.04648025       0.06515587      -2.89652215
O       10.60728365       0.31507911       0.07649171       0.70728474       1.86296919       2.89763247
O        1.80151003       7.71949265       6.39423574      -1.15070619       3.34145360      -2.37578141
O        2.00354701       3.00182491       3.16836178       1.61011771      -1.86855035      -2.69504106
O        6.75146173       9.09425987      10.41328253       2.23676411       0.99849224       1.37928190
O        7.28669031       9.21753701       7.44204460       0.73470594      -0.07755513      -0.91775041
O        8.31997082       7.46355995       0.63706646       2.37085642       2.26812286      -0.42098511
O        8.91308734       4.91599175      10.91486961      -1.39697918       0.24779475       1.53735876
O        4.75036646       9.59463157       8.46519728       0.37769048      -1.58124622      -0.17101867
O        5.29245108       7.77105282       1.39466799      -3.54813227       0.66800578       1.82640021
O        4.40148945       1.05137544       7.81329645      -5.04525437       4.03969514       4.50053737
O        8.98697536       5.06268072       8.18624051      -2.40277567       0.95787975      -2.96380391
O        7.10259921       6.95588580       2.26194111      -0.81355460      -6.60668618       4.32190522
O        3.61103426       3.36963491       8.32774155       1.27260672       0.67474732       0.67972787
O        5.63983592       4.66581923       2.16804335      -2.36361048       1.40165881       1.57206092
O        4.91183459       7.17629496       6.90567240       1.18626264       0.02866909       2.65391604
O        2.39498054       0.09067662       7.28393379      -1.01366307       0.97931219       3.06622740
O        1.36135515      10.50284609       5.12120422       0.47102187      -2.82571693      -1.30180953
O        1.71327359       2.07697130       5.74671845      -0.15804467       2.42689043      -0.29031217
O        8.40898244       2.32348416      10.03641035       1.75738472       0.28963426      -1.89001816
O       11.09224618       0.09161564       8.40358870      -0.84271296      -2.67854105      -3.46364357
O        0.04192729       7.55078095       3.87977701      -0.62703237       1.62061479       0.83095139
O        6.52461684      10.24037135       5.36439297      -1.53304892       2.94429559      -2.48890456
O        5.12873570       1.69329706       1.13300265      -0.49168144       0.89524728      -0.07781514
O        5.81773277       4.81464848       8.38113999       0.68710602      -1.02096908      -3.56241799
O       10.20895921      10.27182315       2.39524112       2.44545807      -0.43690039      -0.50909543
O        8.69446769      10.72390769       9.52889193       0.80083027      -1.31748256       0.85584142
O       10.25706742       8.89965140       7.17453944      -1.51296578      -1.50445006      -1.34194195
O        8.09698508       1.61007316       1.31965046       1.01527843       3.05883002       1.10057224
O        4.21559261       0.66499244       5.64110794      -1.54579200      -0.42505025      -4.59543260
O        8.03729208       6.79593983       6.41455260      -0.89362682      -0.74729705      -1.99771449
O        7.29976482       1.72674530       4.10919015       0.31120398       0.23932652       0.34154128
O        8.69391443       9.17187886       3.75665270      -1.05495097      -1.02490781      -1.11890671
O        1.88232229       6.18206849       2.89127106       0.29365942      -4.76703638       0.96676115
O        5.70952735       6.76689523      10.08889188      -1.05507381      -1.23365788      -0.36757765
O        4.50608330       2.35431672       3.75409833      -0.81284131       0.98949016      -0.84491550
O        3.64206542       8.13358015       3.51073886       0.13075733      -1.00235428       2.46733599
O        6.24929108       2.70393937       6.73200758      -0.36894437      -0.62168944      -0.69505591
O        0.53523713       2.54133695       8.78124595       1.12644725       1.13277204       1.65528560
O       10.92744328       4.16794036       1.38448718      -1.02289871      -1.18192167       0.45708637
O        7.51447600       0.66706697       7.73103623      -6.72700710       5.22521438       1.11394458
O        8.63392975       7.56190278       8.69719433       0.21314330      -0.10720782       1.76490177
O        7.83841537       4.19528275       2.58322692       0.50397845      -0.21594888      -0.07840929
O        2.65723657       4.34844422      10.72388892      -0.04735924       0.36458519       3.63037926
O        5.43264889      10.38663202       1.62614933      -0.44624772      -0.88757699       0.49079729
O        0.26020127       5.97170663       8.06416841       4.98387178      -0.55739885       0.15457694
O        3.16761337       9.60733776      11.04240644       1.66665397      -4.00015236       2.46196081
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.40793119 stress="0.06854032482084763 0.0128820608864548 0.00403012280679511 0.0128820608864548 0.0542525652050758 -0.006643711680604247 0.00403012280679511 -0.006643711680604247 0.06294350526700683" free_energy=-2693.40793119 pbc="T T T" config_type=melt 
Hf       1.57267669       7.82997697       4.33497640       0.15091295      -0.66730068       3.23227885
Hf       9.17941234      11.10603134       3.58724956      -2.17643665       0.03036624       3.26642314
Hf       9.30128207       2.89687829       1.95851299      -0.40732790      -2.08169067       1.21146950
Hf       6.66139713       0.93197144       0.89668949      -0.13116269      -0.35955074      -1.98278099
Hf       3.59311882       9.80141729       2.55277912      -0.73758215       0.15963386       0.18755347
Hf       6.87387461       5.26268116       6.90345992       1.13652697      -2.51730578      -0.36729554
Hf      10.48359365       8.56584767       2.21708414      -1.69339868      -0.13584442       0.31657588
Hf       7.66028271       5.32843813       0.74314526      -3.91738490       1.40314404      -1.19268166
Hf       6.26376534       9.05043799       1.53957811       4.86124154      -4.75370172      -2.81673346
Hf       5.82660746       1.97552773       8.38463005       2.68366457       3.81247175      -3.60954251
Hf       7.39738090       8.41942750       4.93222731       0.96134332      -0.01539368      -1.24810073
Hf      10.71698212       0.65723104       9.48627165       3.50482986       6.92083050      -0.93417882
Hf       1.48124410       4.10089737       4.81038491      -1.83284084      -0.22026274       1.39966550
Hf       8.70207214      10.67816902       7.30052868      -0.51848929       4.81405708      -3.54786494
Hf       1.26251660      11.01976424       0.93479694      -2.09702121       0.01247235      -2.59073786
Hf       1.10908289       4.56947972       1.71740942       2.78889507       4.93875395      -1.62817711
Hf       9.28447459       2.72302709       5.52454166      -2.18214515       1.75541367       1.03461142
Hf      10.04793060       7.00671600       7.41259136      -0.22765979      -1.69158245      -2.80873829
Hf       1.50532670       0.78382952       4.30270932       1.87863140       1.18559005       2.40555056
Hf       4.78560832       6.62913682       3.11179129       0.88323966      -3.51376344      -4.05887175
Hf       3.70815706       2.57317296       1.72411418       0.45048548       2.28735899       0.82979216
Hf       2.97803510       7.85477178      10.93756023      -2.53707347      -2.64664610       1.94236144
Hf       2.96973977       6.37565630       7.37742892      -0.00081331      -0.13705218       0.45049208
Hf       1.16642201       9.10631505       7.57432195       2.16678926       1.33859789      -4.32675786
Hf       5.57018659       8.38052364       8.21807229       0.95908159      -1.14493049      -0.08854264
Hf       3.82817329       4.25440783      10.28614568       0.08872941       2.66799533      -1.69599230
Hf       6.21881918       3.49212032       3.71849148      -0.10125551       1.36559425       1.38790396
Hf       5.11462110      11.01704160       5.80649009       1.50829203       5.59228700      -1.64972303
Hf       1.79780771       2.22371325       7.88006630       1.54437001       0.43003508       0.94476289
Hf       9.38041300       9.14546305      10.36191819       0.33392550      -9.75826453       0.56968589
Hf       3.53951800      10.92590247       9.49504338      -1.62050306       1.45870094      -1.06598591
Hf       9.39829157       3.87328485       9.07635764      -0.00062563      -5.67933498       0.20876072
O        2.13504140       5.44956355       5.95065079       1.55336934      -0.41120769      -0.29688223
O       11.10186829       9.43409546      10.98265879       0.94711617       1.36304983       2.45654481
O        7.20945497       3.61954974       5.72472626       0.19515711       1.42095621      -0.39005188
O        2.28882333       9.03182601       9.36379357       0.66779248       1.09275618      -0.84246560
O        2.70566013       5.73189219       9.11774311       1.05432482       2.22692154       1.85442032
O        5.53595194       4.69572443       0.23137549      -0.23830582      -0.16783508      -1.32092683
O        1.98974674       8.93118883       1.35008515      -0.88067908       1.76132951       1.83383739
O       10.65456559       2.16494416       4.06113725       2.29919101      -1.63929275      -2.88813661
O        6.18670771       5.46838003       3.84573463       1.64113408       0.88465610       2.89747147
O        2.47273316       1.00142895       2.10211443      -1.50397190      -1.86842846      -0.05168615
O        2.32960566       6.00260405       0.81430264      -1.23785071       1.96634932      -0.37179799
O        7.76167608      10.78299223       2.36894704      -1.52978855       2.26461078      -3.55202288
O        1.59248028       0.70430327       9.68650190       3.24287089      -1.59293471      -0.60176086
O        6.07561537       0.96683054       9.80626822      -0.01543173      -2.74073899       4.99177194
O        9.48642093       0.85298180       5.73022020      -0.26817089      -5.60465352      -0.00022873
O        5.56154381       8.29918534       3.74695861       4.16602870       2.11221125       1.16855205
O       10.59835720       4.12224589       5.61605877       2.34902964       0.53792671      -0.58401161
O        9.52060282       1.54348991       7.96940293       0.38658454      -2.55490696       0.57254501
O       10.78910652       1.18046542       0.39456859       1.46074576      -0.87016127       0.45138859
O        2.72183126       8.35931586       6.22406086      -1.30016051      -2.41082149       0.92338726
O        2.38610018       2.81870159       3.61141213      -0.73931865       0.09340508      -4.22980976
O        6.68010642       9.74460899      10.75407048       0.91423028      -1.40279019       1.92974399
O        7.13081898       8.87797199       6.88945162       0.34523316       1.29124912       3.52008763
O        9.20073298       7.82046883       0.90076856       0.31661383       1.13859814       0.66151269
O        8.28011506       4.91046105      10.03674346      -1.62059400       3.10383735       4.17551127
O        4.67461672       9.94425933       7.59709055      -0.86575995       0.16815983       0.80120317
O        4.71338896       7.85520663       1.23862349      -3.50624622       2.68699409       0.80276536
O        3.85962764       1.38551906       8.13810219      -0.72160961      -1.62284798       0.03484039
O        8.96602261       4.95163448       7.67855004      -0.20637157       3.97377472      -4.29495335
O        6.60519773       6.76778460       1.53334975       1.79522450       0.69821278       0.97023127
O        2.72748559       3.65623134       8.52992870       0.47991301      -1.90355999      -0.77814948
O        4.36069534       4.48493049       3.03052663      -0.81098767      -2.71744674      -1.56294535
O        5.48123705       6.83181159       7.00111965      -0.96845389       3.10682438       0.15092715
O        1.58786705      10.86341051       6.58633661      -0.09391485       0.60346139       0.35688266
O        1.23972134       9.69061975       4.11518447       1.66619257       1.69961954      -1.08842579
O        2.10018152       2.33321701       5.72089998      -2.35797802      -0.80683470       2.50282965
O        7.61649871       2.99560899       8.71230149      -1.41558860      -0.71947199      -0.69352210
O       10.77090573       9.88197908       8.46725625      -2.78395692       0.69663001      -0.18139985
O       10.91497446       7.28662256       3.54060019       0.43605019       0.54462040      -1.48530912
O        7.41940730      10.44956105       5.05779402      -0.24069338      -0.25771198       0.02944489
O        3.99163320       2.35472903      10.60794776       0.58039501      -0.89277691       2.03359535
O        5.31016625       4.73122165       7.79370579       0.22573587      -2.36350603       0.99941871
O       10.89054320      10.73876949       2.55911533      -0.37941552      -0.10685591      -0.65395401
O        9.25601979      10.82612734       9.84945020      -8.82229005       2.56096681      -0.10195145
O       10.66475607       8.78822673       6.01036279       0.01243263      -1.52144899       3.47946677
O        8.14582938       2.08599683       0.68997441       0.56391171      -0.76594016      -0.31014217
O        3.87154465       0.12378464       3.94227851      -1.61108661      -2.89555123       1.21604813
O        8.42954089       7.02420114       5.78963996      -0.22014454      -1.21626445       1.36346092
O        8.24623985       2.28597262       3.86411248      -0.53365796      -0.89600532      -2.37535706
O        8.78461016       9.03383567       3.45865320       1.98105225      -0.62518767       0.34566814
O        1.79058813       5.71338639       3.39011683      -1.59203072      -2.82040256      -0.71067479
O        4.43095824       7.59340245       9.86091136       4.12800510       1.24381170      -4.02959252
O        5.83864976       2.53093599       1.79966309      -1.92426109      -2.42607871       1.29606381
O        3.34653687       8.04064740       3.51250427      -1.71511942      -0.31638694      -0.03643234
O        4.87069159       1.89321764       5.19392197       2.47145902      -2.10584870       1.02065666
O        0.22438116       2.87647846       9.22090500      -0.43817648      -0.94030078      -1.63668479
O       10.08972604       4.20467660       0.83466371       2.86188083       1.34103640       1.37151398
O        6.73498503       0.64891538       7.05468537      -0.09603836      -0.63704668       1.18474808
O        9.68526654       7.15710084       9.26024426      -0.86806762       3.20804043      -0.42684244
O        7.83754921       4.14909211       2.25038698      -0.17855113      -0.03288788       1.16419341
O        2.36548376       3.77077219       0.54247149       0.18429998      -2.90489206       2.33700196
O        5.30247716      10.59926234       1.82464361      -1.58859049       2.03116159       0.72114911
O        0.90079022       6.73023129       7.58021442      -1.43635677       2.48742300       0.18298493
O        3.33755754      10.61033674       0.26293303       0.06440640      -0.40024708      -0.08093323
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.19558839 stress="0.07049046388756293 0.0024075392499947786 -0.0061098160046251 0.0024075392499947786 0.08585339121433272 -0.005669119660143777 -0.0061098160046251 -0.005669119660143777 0.06159195418213408" free_energy=-2688.19558839 pbc="T T T" config_type=melt 
Hf       1.49908757       7.68900864       4.51811249       2.45443053      -0.73361938      -0.91036000
Hf       9.24289963       0.04789895       3.59031265      -2.27159518      -2.32996130       1.36167654
Hf       9.31417219       2.75585242       1.95887509       0.78735719      -0.54854543      -3.24731725
Hf       6.64669905       0.84111111       0.83619542       0.54562081       2.73091373       2.72893775
Hf       3.42085742       9.78598458       2.53245982       1.05347737       0.73595817       2.41198786
Hf       6.82276185       5.22638954       6.87812241      -0.91143827      -1.71701423       1.20437160
Hf      10.55591631       8.56699218       2.20207761      -0.14179291       2.54911067       0.79522874
Hf       7.59888261       5.41636401       0.85156061      -3.79214254      -1.07504672      -0.27077273
Hf       6.18048990       9.07230333       1.49999437       2.80663534       0.96784947      -2.00099583
Hf       5.81827425       1.90360016       8.33811841       0.53708035       4.24343604       2.83062591
Hf       7.34546940       8.43969227       4.88615841       5.06329375       1.66150204       3.43761688
Hf      10.79373963       0.64811909       9.42872215      -3.01521178       0.53363777       3.68675063
Hf       1.56805179       4.06382390       4.83786559      -2.27562064       0.16691006       1.47841402
Hf       8.78056951      10.78617539       7.27412252      -1.34063023      -0.54070586      -1.14809293
Hf       1.36957406      11.03145411       1.01879902      -4.20660862       1.70062868      -3.03530605
Hf       1.18243798       4.56537477       1.77531569       3.52114064       3.61367313      -0.48606729
Hf       9.23477168       2.76720040       5.61354717       0.79010175      -1.56499870       0.05077385
Hf      10.16492363       7.07631124       7.36924888      -5.13650830      -0.51084052      -1.80260692
Hf       1.44448863       0.82243325       4.38035986       0.79952338      -1.54811400       2.34167111
Hf       4.79355521       6.55273098       2.98191824      -1.23436680       0.26633572      -1.18566673
Hf       3.71161445       2.69628716       1.86938018      -2.98957515      -7.71646892      -3.32473306
Hf       3.00123944       7.86831979      11.08880456      -2.72864622      -3.21171498      -5.29512984
Hf       2.97577808       6.38895040       7.48050794       1.53994145      -2.36997627       1.13933642
Hf       1.18339577       9.08346604       7.54252661       2.25593132       6.18958030      -1.43037992
Hf       5.53996760       8.51784897       8.18268648       3.93674593       2.70956094      -8.80704505
Hf       3.69296437       4.17584038      10.21973549       1.25685086       1.74733610      -1.30010432
Hf       6.22192169       3.49170757       3.70972753      -1.44862772      -1.15736645       0.22073393
Hf       5.03948827      11.08340937       5.61887372       0.62021466       2.82434221      -0.06066040
Hf       1.97369401       2.21244514       7.96550579       1.79579521      -0.84307876      -1.44126402
Hf       9.42658887       9.11623850      10.21239450       0.42144163       2.56656515      -3.18230063
Hf       3.56222317      10.92412095       9.48113026       1.77542442      -1.40168675       0.87192952
Hf       9.33355426       3.74826673       9.10424163      -4.46518156      -1.04276770      -2.33541025
O        2.08678401       5.67899591       5.81317707       0.36142957      -2.35628995       0.59720656
O        0.06271121       9.99350983      10.76266304      -1.88876674       0.03143919       0.51687920
O        7.01319383       3.52764808       5.58020712       3.04077034       1.55972653      -0.21699016
O        2.52669808       8.95736306       9.33963666      -1.88667295       0.67210249      -0.23422050
O        2.97523870       6.17316636       9.60138053       0.26252736      -0.68151371      -1.01944164
O        5.80400725       4.75721994      10.78548184      -3.20246830      -0.02927851       2.65287231
O        1.66655979       8.83933494       1.24882863       0.13202639       1.31354212       1.68196293
O       11.08531040       2.06386291       4.01867092      -3.23046527      -0.56609942      -0.31412555
O        6.18714745       5.59906713       3.86794786      -1.65821682      -0.00532466       1.41710253
O        2.29125074       0.78511031       2.47989187       2.17440453      -2.26609259      -1.07168003
O        2.33950901       5.89670020       0.85097702      -0.33976063       1.75042529       0.01574599
O        7.62344272      10.84696091       2.14206127       2.42960405      -2.21147006       1.16168377
O        1.80564698       0.24795793       9.23869204      -2.93833534       3.02679495      -0.43522267
O        6.30391733       1.01551557      10.22966383      -3.13786107       0.96039546      -7.48112923
O        9.29902871       0.65716029       5.63877294       3.91251629       3.15820887      -0.73639940
O        5.76960100       8.86335578       3.90567333      -1.08988785      -1.42048075      -1.76039015
O       10.67985068       4.12221767       5.37557989      -1.03193467      -0.65577263       0.35676023
O        9.47147050       1.66311617       7.91284099       1.47873328      -0.93741019      -1.17730587
O       11.05750704       1.33676317       0.83527228       1.22912837       1.16431196      -2.57431192
O        2.87175104       7.78553520       6.27964469      -1.70961542       3.52688830      -0.75585834
O        2.25336998       2.74552599       3.51064645       0.67470872       2.34661741      -1.11261340
O        6.57001308       9.49072227      10.78777163       0.35880142      -0.78422895       1.71135101
O        7.36373761       8.98952729       7.06829659       0.56863926       0.86784456       0.71422519
O        9.22813779       8.31236970       0.72573165       0.07643048      -1.80213853       3.15753403
O        7.88624046       4.98501785      10.18173588       5.36760497      -1.09473438      -1.37575991
O        4.03683061       9.67131055       7.30428264       3.20543311       1.60010126       1.34095179
O        4.24423024       7.86523905       1.36989396       3.97159830       2.01501786       2.30567586
O        3.84472608       1.41012048       7.62100576       0.13460281      -1.15822415       1.85393730
O        9.15690788       5.33521008       7.69031521       0.00045968      -3.89147320       1.37415071
O        6.68115940       7.01933966       1.65258303      -0.89388814      -0.07241064       0.51682389
O        2.97689459       3.78891500       8.28871385      -1.66631494       0.92771663       1.37427114
O        4.29227837       4.03772820       2.75449354       2.05899304       9.04512574       4.76922492
O        5.36717893       6.77071884       7.11618699       0.39203256       0.41011102      -0.13026827
O        1.45217239      10.93879837       6.34903655      -0.06277991      -0.57275659       0.66581732
O        1.15492553       9.63066017       4.17550427       0.72175263      -1.90980076      -1.18765713
O        1.68672615       2.37332757       6.02196701       0.22586579       1.14094524       0.34128378
O        7.60207077       2.87245269       8.11568959       0.75333226       2.88594108       1.18493725
O       10.64292149      10.12062347       8.40263346      -0.90001675      -0.28400239       0.13679881
O       11.00890866       7.16069186       3.25033077      -0.14251584       0.22681828       0.73554885
O        7.57821809      10.77784440       5.32135317      -3.07645795      -4.18575271      -2.09801983
O        3.81392540       2.01322643      10.51901334       0.34323207       0.86369496      -1.35834540
O        5.32302150       4.32413425       7.79694682       2.00395626      -0.29895955      -0.51580586
O       11.04370189      10.98368167       2.46338796      -3.23838755      -3.62875310       2.85983291
O        8.56510592       0.04175212       9.73860589       3.65181343      -3.48027712      -1.83443140
O       10.47445337       9.14338252       6.45890808       0.02133644      -4.12101759       0.14292452
O        8.46630357       1.87617013       0.31143367       0.57389102       3.19917551       3.90621334
O        3.62151486      10.83103536       4.28169280      -0.09188353      -0.99503784      -0.49701866
O        8.33719238       6.83693077       5.92307681      -1.50692715       0.48398956      -0.55035565
O        8.36913690       1.83264071       3.50287816       0.70437699       1.81516971       0.09473390
O        8.92895936       8.87692634       3.58280627       0.24928878       1.42387555      -0.21166686
O        1.76894549       5.84776415       3.35385942       0.04550405      -3.82273567       0.56418434
O        4.68632003       8.00720427       9.51785885      -3.76874805      -2.20211685       8.14845877
O        5.67566880       2.61460741       1.73106130       2.36688370      -3.10893232       0.23749343
O        3.29596803       7.92876066       3.57483461      -0.00015084      -0.16614404       0.33187169
O        5.06244480       1.96062050       4.83882771       1.14956058      -1.20688897      -0.78700468
O        0.08530953       2.58298656       9.27179028       1.16571865       2.47801583      -0.86206514
O       10.49577934       4.49503322       1.23015188      -2.86687914      -1.42183882       0.36175833
O        6.26938646       0.58752384       7.19598326       1.23886588      -2.15594085      -0.69683537
O        9.80097311       7.28363256       9.21277494      -0.31999804       3.03655859       0.48684302
O        7.88024002       4.22069179       2.68146557       1.26852921      -0.69837948      -3.20049711
O        2.29189741       3.55094061       0.45814507       0.95506134      -0.94849565       1.97726226
O        5.13978400      10.83701469       1.71018451       1.10674129      -1.87327632       3.77076620
O        0.96089276       7.07893436       7.56711359      -0.17037614      -0.31282669       0.81233267
O        3.68427672      10.50367603       0.38812053      -5.55990654      -1.49911252      -3.37784213
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.01501668 stress="0.07147871176825502 -0.006762045900151985 0.000679404246615755 -0.006762045900151985 0.06857660587079265 0.0018403527936437607 0.000679404246615755 0.0018403527936437607 0.03728240865240817" free_energy=-2694.01501668 pbc="T T T" config_type=melt 
Hf       1.04342655       7.03345271       4.93582133       2.32502266       0.37396010      -0.56734802
Hf       8.70669926       0.26802021       3.22687662       0.54087053      -2.48312999       4.48641461
Hf       9.15022079       3.37863045       1.84667867       2.88281395       1.50236066      -4.72773301
Hf       6.80379764      11.03454774       0.54963953       0.90444081       2.12986435      -3.84943269
Hf       3.44059180       9.71298947       3.05950170      -6.54946888      -2.16905881      -3.97257278
Hf       5.73652153       5.58822987       6.11359876       1.89624891      -1.13390022       7.69234239
Hf      10.92794889       7.93212697       2.30598125       0.13042000      -1.25453747      -0.52818212
Hf       7.18823774       5.88423982      10.78391959       6.19007703      -2.87065863      -2.87930098
Hf       7.58819308       8.34768209       1.62702437      -0.36181051       0.29803770       1.01611717
Hf       5.59272392       2.10569845       8.25851296       4.61368971       1.31734980       1.21271528
Hf       7.63848024       8.12142778       4.78137596       0.14639938       0.83023449       0.74974876
Hf      10.69128862       0.28608349       9.59048907      -2.15486829       1.55850685       0.67432352
Hf       1.77351629       3.90603465       4.89330735       1.22812765      -0.38753383       1.34358462
Hf       8.84326229      10.81083157       7.01085728      -0.51695203      -0.05065094       2.72236599
Hf       0.77231104       0.43893417       1.53907173      -3.22517473       1.28924858      -1.66729661
Hf       1.35499139       5.01455006       1.56124496      -4.72509828       2.62945483       5.65100410
Hf       9.36124831       2.83641299       5.71387034      -0.61141574       0.16410758      -0.04049135
Hf       9.57715365       6.43757367       7.21143664      -0.65387786       0.02092747       2.15384395
Hf       0.96433016       1.06793401       4.58344960      -0.42209941      -0.59811229      -0.51859288
Hf       4.45633418       6.20855717       3.40153389      -0.40604225      -0.71263366       0.20367873
Hf       4.28563359       1.79773563       2.73410304       1.73392431       1.82564367       2.03129670
Hf       2.74130818       8.29330620      11.00660887       0.23342609       2.03604133      -0.49268371
Hf       2.90719128       6.40732680       7.81418315       1.46509390      -1.22638235      -2.96506409
Hf       2.20601363      10.04867813       7.22648671      -2.50871452      -3.68386499       3.85382087
Hf       5.35340599       9.36681367       8.43065452      -0.27935249      -2.64615629       0.83622184
Hf       3.93115879       4.58826543      10.14396276      -0.77777994      -0.22984800      -3.13019186
Hf       6.54746041       3.71159757       3.81394473       5.11238403      -3.40224587      -1.89964875
Hf       5.26302116       0.04587219       5.61428615       4.97945738       4.87787261      -2.24566144
Hf       2.50871466       2.33938361       8.14603565      -2.54118587       3.72055804      -1.77414003
Hf       9.32725337       8.26429158      10.29908635       0.37231300       0.42172220      -3.49546978
Hf       3.04568122       0.38179421      10.42279479       1.59454537      -2.34456250       0.75313311
Hf       9.26814739       3.22794582       8.98329982      -2.70566006      -0.56157375       3.40141589
O        3.02584630       5.15052462       6.24502340      -3.31614527       1.02379247      -1.94274464
O       10.69939779      10.13813094       0.41391067       1.90077451      -0.76515748      -0.47113110
O        7.59467791       3.51006309       5.94370134      -1.24397984       0.54626780      -2.75943115
O        2.26613548       9.72376386       9.32276698       0.20160505      -2.02792765       4.22546488
O        3.24514806       6.77714280       9.92136555       0.53716997      -0.92282113      -1.06204864
O        6.19291963       4.50359891      10.13100888      -4.45050612       1.25018982       0.86454871
O        2.44008310      10.14237474       1.09469249       0.39652136      -1.62493711      -0.58383557
O       11.03262860       2.31513296       1.79915637       1.06933696      -2.54756054      -0.13579725
O        5.16407975       4.57271242       4.64856068      -2.60358054       0.87774471       0.01210872
O        2.17067813       0.40390969       3.02895593       0.92199907      -1.17064536       0.67195357
O        1.15079192       7.22049682       0.98515974       0.05774861      -0.20449361      -0.06267236
O        7.96753511       0.95363996       1.68753143      -0.59577005       2.47218125      -0.42948710
O        3.21547922       0.44498304       8.33208076       0.62853161       0.37345481       1.94641102
O        6.24990143       1.12407253       9.85889815      -2.44589715      -3.35884147       1.69720655
O        9.34495966       0.76599794       5.22442487       0.19782925       0.45796463       0.84198825
O        6.75691169       7.01026614       3.30506643       0.05636727       1.57845023      -1.90878007
O        0.00324558       3.24302788       4.32759065       2.42413948       0.66080278       2.22962568
O        9.52590171       1.35382367       7.78030795      -0.30462792       0.69884932      -0.61832738
O        9.31191384       1.11107911      10.80419202       2.52220292       0.07044821      -3.70940156
O        1.92660890       8.01757513       6.62180173       1.35334739      -0.82165927       0.44198629
O        2.69828038       2.61672381       3.57120027      -1.56729225       1.99547988       2.10505064
O        8.13452017       9.56489575       0.21977382      -0.29757904       3.49426974       0.58365792
O        7.12027507       9.97045133       8.21539552      -2.75742479      -1.97861546      -1.85109113
O        9.28186313       7.11097107       0.93646238      -0.67416134       2.09601391      -0.50062103
O        8.52199303       5.85872470       9.01623889      -2.16944710       1.42773010       2.72633925
O        4.17450349       9.93060968       6.38634405       1.28476404      -2.18994695       2.53073693
O        3.54699571       7.57500162       2.19627478       2.58671692       1.47181916       0.10670761
O        4.04668809       2.16401536       6.91611435       1.77717737      -0.84675822      -2.30658396
O        9.34549337       4.41787996       7.39391995       2.65415366      -0.85250262      -2.03541540
O        7.11570704       7.90828763      10.46506197      -0.75598478      -3.87559943       0.52060806
O        2.49307512       4.48360427       8.61984358       1.18431272       1.13452360       0.88551662
O        4.94685608       3.85111805       2.49386353      -1.93474311      -1.30325130      -1.35527055
O        4.87533848       7.39335714       7.55548204      -0.59936786       1.94071504       2.10647408
O        1.89797238      10.82180856       5.61990260      -0.65565378       2.58885334      -5.25236677
O        1.57773322       8.49682224       3.61822230      -1.04757717       1.31284247      -0.56527170
O        1.29733960       2.23332881       6.17560421       1.44693908       1.52131298      -0.10349152
O        7.42886013       2.79079416       8.79499846       0.78099992       1.14997550      -1.71725717
O        0.35963307      10.21878403       7.64151789      -1.35483622       1.91165243       0.03685841
O       10.89497039       6.26908756       3.36097403       0.09131037       4.58870190       1.30195382
O        7.15936652      10.27753512       4.57001954       0.46577011      -1.85706633       2.18772637
O        3.94969458       2.68442868       9.71455628      -0.41156931      -1.50905994       0.15466073
O        4.86263196       4.66928562       7.51048234       1.32514604      -0.33294841       3.12642344
O       10.70306034       0.04716053       3.23861091       0.64480826       0.30145311      -0.40931277
O        9.27163500      10.09011336       8.86405155       1.61003318      -0.89775417       1.03911968
O        9.33950471       8.34572752       5.64673694       0.33436752      -0.25587668       0.29231507
O        8.98802324       3.91125990      10.94247025      -0.86415106       0.13831563      -0.77488504
O        4.77977527      10.78772587       3.63761380      -0.50058225       2.02462940       2.12073386
O        7.51890585       6.55160713       5.96052682       0.97806794       0.36730860       0.84305771
O        9.01367220       2.86945958       3.72442449      -3.36605020      -1.35838029       0.33104907
O        9.15450091       9.16786754       2.55643534      -1.07033807      -0.52710629       2.09439814
O        2.21442370       5.75797467       3.60947389       1.41573746      -1.91916273       0.25044319
O        4.50328057       9.24817231      10.52858957       0.87298918       0.73844135      -1.22460282
O        4.18702707       0.75637672       1.18635678       0.86157017       0.51802780      -2.29979976
O        4.89947950       6.88855436       5.13791707      -2.98055397       4.50449444      -4.32178630
O        6.16697121       1.80409238       3.94555119      -2.32863035      -0.32689965      -1.03529156
O        0.73770197       2.24915995       8.81744216      -2.77634038      -0.58420482      -0.78427719
O       10.61499052       4.77997054       1.66182605       0.02733988      -0.80989185      -0.83525061
O        6.58625719       0.88078570       6.87096981      -1.18057375      -0.68352480      -0.42533758
O       10.37297459       7.47442664       8.70349422      -0.63408325       0.47613465       0.16570359
O        7.36811170       4.47674468       2.17136012       1.54262555      -0.09788247      -0.45998916
O        2.25960634       4.81640811       0.06213274       3.22733640      -1.88337181      -2.35092574
O        6.41949828      10.03047322       2.15048689       0.64349190      -2.73045540      -1.71428992
O        0.31834502       6.05751832       6.35579529      -2.38679447      -1.53162497       0.87094097
O        1.40040940       1.31456860      10.67850635       1.34125647      -3.15795357       2.66678817
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.22822354 stress="0.05357933790541553 -0.013271868128610257 -0.016921100531639966 -0.013271868128610257 0.030238738077334452 -0.017345432544212048 -0.016921100531639966 -0.017345432544212048 0.05165038960478632" free_energy=-2691.22822354 pbc="T T T" config_type=melt 
Hf       1.07049182       7.29401186       5.11947069      -1.36289324      -0.75636947      -3.37245205
Hf       8.79542543       0.10649977       3.77377430       0.33884363       1.07660887      -1.59037208
Hf       9.14934430       3.23606543       1.55353355       0.28603254      -0.07004084      -1.93107074
Hf       7.12077745      10.82967759       0.47184148      -1.23777537      -1.53735640      -5.52016326
Hf       3.18008263       9.89954586       2.76927259       0.23872235      -2.95637131      -0.61872403
Hf       5.75602588       5.58819711       6.47436568       0.70667214       0.56615375      -1.26107837
Hf      10.91307621       8.08515615       2.05136743       0.31641241       2.01755295      -1.32020803
Hf       7.59943576       5.78783223      10.44366813      -6.57664226      -1.03613483       2.90850859
Hf       7.87297646       8.22217803       1.79153459      -1.37072713      -0.27245880      -0.90150907
Hf       5.87722195       1.95153588       8.35059989       0.49911218       4.72246570       0.04564204
Hf       7.45927005       8.21621114       4.81415242       1.14633300      -2.37043069       5.19022092
Hf      10.76378056       0.13073031       9.72188361      -0.54921299       4.32065416      -5.42939694
Hf       1.98645129       4.15256906       4.96375053      -0.38355948      -1.48714233      -0.79962526
Hf       8.54392424      10.50427450       7.12351665       3.92189228      -2.45250884       2.12904386
Hf       0.82244114       0.50529083       1.57196637      -1.68227915       2.05118057      -0.26209151
Hf       0.98451984       5.31874504       1.78523426       3.25992728       0.13558508      -1.57163882
Hf       9.36128419       3.13314625       5.58368462      -1.11927904       2.45220643       1.84525472
Hf       9.52091538       6.48605898       7.29645427       0.01796963      -0.91136528      -0.80236574
Hf       0.71160794       1.00170619       4.87215655       2.77119216      -0.01863988      -0.79106399
Hf       4.05699819       6.30754301       3.22162660       3.18242477       2.22288327       3.45483201
Hf       4.32664286       1.87314570       2.96178399      -2.23630410       0.01404607      -1.40008355
Hf       2.94913045       8.24546822      10.76128562      -2.01652935      -5.46528375       3.30103821
Hf       2.61271849       6.52137337       7.74550138       3.76841392      -2.08522765       4.89136766
Hf       2.29110723       9.88083036       7.14319539      -1.54349917       3.85620072       2.97180447
Hf       5.19753287       9.45699113       8.85729503       0.30362194      -3.25119864      -0.80405317
Hf       3.72896808       4.28976965       9.95256555       1.63807840       4.44698331       3.82283446
Hf       6.65183133       3.58455469       3.57447773       2.19756205       3.64654449       2.19461842
Hf       5.22113608       0.33074775       5.78795741       0.94441117       0.77346271       0.45741293
Hf       2.03643988       2.54795962       7.84800571       0.82982113      -1.99998228       6.05008283
Hf       9.16039960       8.07816238       9.59921537       6.09188732       5.89447711       7.37178030
Hf       3.32851058       0.17664071      10.54178737       2.00610023       5.80676244      -2.17186036
Hf       9.65773032       3.05937663       8.84176723      -1.47098272       0.77141790      -3.16763343
O        2.70542598       5.92780467       5.57308439      -3.09731667       1.33086107       3.26656944
O        0.21768940       9.80573985       1.06863033      -0.55419049       2.13310656      -1.12059148
O        7.45282177       4.92965528       5.11981358       1.12323086      -4.57443255      -0.38197130
O        2.34228464       9.22234262       9.31398737      -0.08343624       1.62845249      -2.10968270
O        2.46373029       6.51602838       9.81703551       0.40172449      -0.52193485      -1.19982543
O        5.36454070       5.67331215      10.93354346       0.87577786      -3.23783061      -2.41015952
O        2.76909154      10.08885467       0.71993037      -2.11823403      -3.13556544       5.50773456
O       10.73936874       2.11167201       1.57421106       0.49124338      -2.52618385       0.53902139
O        5.08974821       4.98474427       4.65614569      -0.68243741      -1.48299675      -2.13986738
O        1.84509076       1.06867109       3.16816229       1.65843198      -1.80549989      -1.45831551
O        1.24235613       7.12304114       1.09793229       1.37677658      -0.59078507      -0.53793878
O        7.67414818       0.80401653       1.74283502       3.54025366       3.48130263       4.95935689
O        3.53069584       0.20762089       8.61176873      -1.85219150      -0.92690136      -0.29183216
O        5.42970143      10.90896792      10.06360424       3.39264095       2.67480671       0.64686666
O        9.97767436       1.16371436       5.54989561      -2.61495752      -0.40289671      -0.28209792
O        6.95583704       7.16632186       3.44195657       0.17465033       0.49830310      -3.42160981
O        0.20679483       3.52546204       4.36930490      -1.42535220      -1.02448318       1.43495696
O        9.78209255       1.23176545       7.98764860      -1.61523407      -3.96282497       0.71393385
O        9.25819639       1.89080245      10.24613720      -0.35658820      -3.68929515       4.65562029
O        1.52874952       7.99507533       7.04348446      -0.44970751       1.95398885      -2.25183882
O        2.85791356       3.19960009       3.69010510       2.82616019      -0.91094312      -1.36540878
O        8.68849802       9.51574355       0.16281945      -1.45693533       1.50928095       0.07090882
O        6.89923589       8.86845018       8.09292988      -0.44853134       3.20107969       1.23313590
O        9.76286665       7.19399903       0.67869696      -2.34860726       1.32042859       0.29631740
O        8.24611801       6.84022833       8.84263161      -7.05510626      -5.97784037      -1.83054114
O        4.22135913       9.94177083       7.04214991       2.39379782      -0.88349125      -3.16855397
O        4.15208622       8.05711221       1.99750392      -2.75134882       0.28074820       3.64975326
O        4.56719893       1.75951110       7.06893771       0.72209808      -1.69881345      -2.99504644
O       10.17245744       4.29041110       6.97497208      -0.19453132      -0.45568974      -0.24360305
O        7.08259858       7.36665830       0.39658014       0.72899678      -0.61879848      -1.56041467
O        2.93031364       4.55254462       8.03137861      -2.98192902      -3.04057377      -0.85403133
O        5.46118388       3.16835901       2.13900963      -0.89281007      -0.29054916       0.74350699
O        4.50029934       6.64342604       8.27099700      -0.27230502       1.03339675      -3.36951135
O        1.94445969      10.63123652       5.24966863      -0.06346656      -0.90454637       2.50157925
O        1.21324322       8.92734312       3.43901766       3.53268860       0.20483867       0.42325524
O        2.14848490       2.21360764       6.00369524      -1.77949939       1.18332808      -1.16990470
O        7.97891941       3.07347590       7.64666216      -0.75700844      -1.02666693      -1.65256324
O        0.80359934       0.36083656       7.89541250       2.61853790      -2.24007539       0.27513577
O        0.03538037       6.78009714       3.38963521      -0.26446915      -2.37950509       0.43014864
O        7.53344798      10.21110416       5.30758045      -0.17351700       1.79556619      -1.86221360
O        3.81970746       2.39276317       9.50791373       0.31789492       0.13843960       0.32401076
O        5.46240403       4.04645061       8.07693613       1.15931550      -0.73891101      -0.14342048
O       10.68413013       0.02931296       3.49915796      -0.77133547       0.45550869      -0.92246409
O        9.64262594       9.67055258       8.64097595       1.73972874       3.89123154       2.09144333
O        9.28012938       8.41909461       6.76572673      -0.51615166       0.44360687      -1.78982063
O        8.71717786       4.43131501       9.85802244       0.35535079      -0.13601134       1.68895566
O        4.41291140      11.06651569       4.00802449      -0.91239533      -1.29786318      -0.42461711
O        7.30323244       6.88888714       6.34359915      -0.65654784       0.49647449      -0.17236088
O        8.41213517       2.30186007       3.75288029       0.26165676       0.95540211      -0.30593028
O        9.11787696       9.08416036       3.37822070      -1.72697250       0.24291415       0.02867344
O        2.21368928       5.68934278       3.39259955       0.45644036      -0.02368381      -0.76590135
O        4.75736922       8.58056629      10.79435032       1.22498905       1.07310721      -4.10180644
O        4.43355093       0.75887010       1.21668684      -1.25337340       0.61622836       1.79531253
O        4.63298034       7.31321809       5.10866420       0.31994813       0.52369215      -2.08909061
O        5.74234569       1.96607212       4.61588051      -0.16277080      -0.26232659      -0.91679569
O        0.42796574       2.65690635       9.04222908       4.16927782       1.04757958      -1.59597964
O       10.44930447       4.63618260       1.25641775      -1.63180941      -0.99141325       0.24673714
O        7.14396246       0.54029799       7.31142403      -5.83405330       2.58054417       0.73967858
O       10.65497967       6.83385224       9.05381153      -1.40293663       1.22302605      -2.46602119
O        7.66979886       4.58182115       1.87130598       0.75919018      -2.01565150       0.94906820
O        2.77242021       4.06605560       0.68760542      -1.12850815       1.87142465      -1.09085071
O        6.40429393       9.73301166       1.68426120       0.59221702      -3.12288235       2.67485546
O       10.53584125       6.40794215       5.70205408       3.72277307       1.00884124      -1.20132953
O        1.47245360       1.00772407      10.73460344      -1.56497301      -2.00431739       0.85832425
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.16781159 stress="0.06120909291575652 -0.0012737941270051518 0.0038675043934332264 -0.0012737941270051518 0.023865511781658376 0.003698285016193391 0.0038675043934332264 0.003698285016193391 0.04505343015425931" free_energy=-2691.16781159 pbc="T T T" config_type=melt 
Hf       1.03105703       7.41306509       5.03000589       4.75298168      -0.08515005      -0.66176254
Hf       8.82754344       0.08072007       3.97769598       1.02721135       4.87179698      -5.98035706
Hf       9.10264595       3.07035506       1.37717208       4.00076003       1.25119242       3.24562881
Hf       7.21740397      10.83113988       0.34922523      -1.63018204       1.67026533       7.96488226
Hf       3.06955744       9.83631827       2.67966073       8.84458639       3.50446953       0.38886047
Hf       5.77344349       5.54979397       6.59561261       0.02788555      -0.25071200      -3.03371347
Hf      10.94517790       8.21087381       1.91790992      -0.66349342       2.29248827      -2.68224301
Hf       7.54940130       5.68061370      10.38203867      -4.70233065      -3.89306439       1.58398004
Hf       7.94897389       8.13055728       1.82859007      -2.76916409       3.90225774       1.25193785
Hf       6.03890523       2.01971304       8.35287691      -4.97186279       5.78735670       1.80879507
Hf       7.40577331       8.21309662       4.98738405      -2.78319880      -1.21789754      -2.67561361
Hf      10.76912643       0.17910333       9.64168170       3.00280652       3.72133531       1.34208130
Hf       2.05064645       4.14829205       4.89418728       0.33764322      -0.67426998      -0.20058730
Hf       8.40209808      10.28658976       7.22311017       0.92517279       1.71873231       1.99214720
Hf       0.76034516       0.48917568       1.57480553       0.88899248       3.60853771       0.79424517
Hf       0.99361079       5.42931223       1.80880036      -0.67009920      -3.69563425      -2.89788164
Hf       9.20087759       3.29060872       5.57202042       1.59826252       2.79463820      -0.22326769
Hf       9.43770503       6.50489900       7.24426231       1.40817338      -3.62648051      -2.65695307
Hf       0.71022762       0.92071477       4.90782460       0.75650774       1.28610616      -2.45454845
Hf       4.03703032       6.42997866       3.22851918       3.36359070      -0.44519995       5.20249997
Hf       4.22785962       1.90767002       2.96825726      -1.28014392      -3.38560776       1.91045066
Hf       2.91229979       8.04188831      10.79133566       0.73097902      -0.08081855       0.57575579
Hf       2.56462993       6.54649362       7.83702761       2.19793856      -0.96042192      -2.66667617
Hf       2.33266908       9.95158965       7.22284659       1.72855286       1.27221106       2.08022370
Hf       5.22237822       9.46500611       8.87203731       1.24559436       2.48752168      -5.76010374
Hf       3.66749601       4.28805145      10.00683914       2.02145206       2.01408945       1.79495663
Hf       6.76105252       3.60221588       3.49920950      -0.40180722       1.19668907       1.15376019
Hf       5.30354436       0.46664622       5.87402491      -0.31518353      -3.10518578      -5.05528180
Hf       1.99934453       2.50317507       7.86687272       2.08878236       0.34212760       2.65493398
Hf       9.16806459       8.11571403       9.51388007      -1.57291181       1.15351861       3.65635764
Hf       3.53586000       0.21494721      10.57501235      -2.78772502       3.33338917       1.18575115
Hf       9.66682572       2.91065023       8.78666569       1.39242923       1.60876304       0.15149012
O        2.68003915       6.11539671       5.86526073      -3.28437738       1.13018747      -1.15008052
O       10.76451498      10.06653725       1.22257498       0.63517295      -1.22292703      -2.71924143
O        7.84745878       4.61514109       5.19966405      -1.17810758       0.26866345      -0.75576721
O        2.44524737       9.08197132       9.08033498       0.68645939      -2.73484786       3.39905439
O        2.58072987       6.29160512       9.77784941       0.38757981       0.59390102       0.95047808
O        5.27514532       5.11931819      10.73797165       2.09600290      -0.18177149      -1.20596827
O        2.40377771       9.96991884       0.88557876       0.01500284      -0.69341420      -3.76911139
O       10.95043036       2.10365658       1.69676756      -0.59799447       0.97903254       0.31908887
O        5.25920610       4.95456827       4.49166868       1.21214851      -0.67309231      -0.34222235
O        1.96927571       1.13909950       3.18327567      -0.36852167      -1.70470121       0.32675597
O        1.56447522       7.44059120       1.06719537      -1.78385248      -1.52019008      -0.73787799
O        7.22433598       0.98380863       2.23039201       2.91097036      -0.76910786      -1.19924914
O        3.45699375       0.15802639       8.58037736       1.06017637      -2.50292609       1.91826371
O        5.68353306       0.00252360      10.28933917      -0.61195577       0.08821104      -2.39070408
O        9.76280134       1.19879095       5.73183332       0.51636721      -2.44479058      -1.63606816
O        6.80254018       7.43741349       3.22746032       1.58032157      -0.38468865       3.09357212
O        0.16894229       3.81075180       4.32156889       1.89762925      -0.49280864       0.99447685
O        9.72741942       0.86161568       8.20773642      -1.93287025       3.09417508       0.16342563
O        9.40243962       1.82001538       0.01945881      -1.48487962      -3.43237840      -6.14547433
O        1.13965431       8.09446903       7.03609815       2.63962945       0.24950972      -0.90402704
O        3.39201108       3.56514730       3.55844677      -4.12505371       0.92657029       2.04132860
O        8.42680159       9.53606041      10.96710677       0.56740398      -0.29467282      -1.19590647
O        7.01305965       8.75313093       8.43028420       2.09855387       3.37079928      -0.11820979
O        9.62874148       7.55883314       0.44171980       2.58099035       0.35901864       0.83449528
O        7.92366259       6.23146738       8.61046950      -0.04568381       2.42041153       0.30624119
O        4.28716308       9.62546446       6.82476129       0.07683969       0.40692008       0.90083575
O        3.81615632       8.06403934       2.04058605       0.75287598      -1.75193266       0.51085609
O        4.55695936       1.60393555       7.07960380      -0.31729240       1.88650572       1.10646395
O       10.28370250       4.72807137       6.75544595      -0.79835435      -0.99048268       1.94819889
O        7.26763770       7.09175940       0.52509697      -1.69648038      -2.93669809      -4.73181907
O        2.78232133       4.48610199       7.46140612      -1.71910458      -1.19553197       2.50869193
O        5.31637506       3.19431231       2.28344380       2.61786537       1.35069906      -1.81396930
O        4.80029840       6.33131826       7.99708966      -3.38583335       1.96081017      -0.07244417
O        1.85643374      10.68217579       5.56071332      -1.37546746      -0.09293878      -0.51036264
O        1.83347443       9.13340175       3.69381364      -6.28045443      -4.54722425       2.83158735
O        1.97240311       2.16873278       5.89970397      -0.66253655       2.48677629      -0.30555578
O        8.12144466       3.23454006       7.23545659       0.88671503      -2.96907664       2.82705463
O        1.26347628       0.79360191       7.92306557      -2.55260777      -3.70344972       0.36636002
O        0.20479273       6.62329523       3.04039521      -3.42028123       2.65577513       0.62742767
O        7.56756111      10.40490923       5.17837529      -1.56612717      -2.83861955       3.14254750
O        3.96542620       2.37949673       9.48675993      -0.35310154      -0.88883789       1.03005536
O        5.55959536       3.85943893       8.04985787       1.52303730       0.46370899      -1.31165604
O       10.64640743       0.13601765       3.25118692       0.33922932       0.59353398       3.84623072
O        9.75796019       9.91873399       8.75478137       0.12170107      -4.87862361       1.11814815
O        9.26941885       8.62694642       6.72599626      -1.37383536      -0.24933540      -0.87564363
O        8.84450832       4.27454897       9.73688836      -1.04279413      -0.38260117       2.38174379
O        4.41652808      10.88333562       4.03403599      -1.02410657      -0.43085051       0.71474772
O        7.09957444       7.17487811       6.47466435       1.03116273      -1.97901859      -0.54457383
O        8.73073776       2.55884176       3.78260323      -1.32768030      -1.23213127      -1.42924328
O        9.20465155       9.27964954       2.92668030       0.37343068      -1.28159746       2.73179983
O        2.10996069       5.79709290       3.57159725       2.80512470       0.55049525      -0.63478103
O        5.03533177       8.51077145      10.32222149      -3.82663336      -2.69861970       4.06051338
O        4.12519490       0.56392930       1.50613298      -0.86178287      -0.08466633      -2.82019051
O        4.87400426       7.15408085       5.14139446      -0.32577014       1.13751272      -2.29962498
O        5.52155321       1.89309090       4.58908638       1.85068904       1.32577418       0.09594158
O        0.59007498       2.90258004       9.61383380      -1.68522966       0.06215020      -5.00638632
O       10.33230222       4.71836796       1.07932352       2.04167343       0.02989418       1.23567335
O        6.83346137       0.60939429       7.44936715       1.80023657      -4.02019628      -2.14098489
O       10.37068147       6.65961050       9.01321202      -0.22109524       2.20885505      -1.47500937
O        7.78334826       4.40659307       1.98899677      -1.10117608      -0.23358110      -0.41511014
O        2.81723086       4.19017546       0.57653730      -1.72977307       1.36882927       0.76749033
O        6.55746983       9.59706986       1.96249943       2.03121037       0.45486842      -3.62029959
O       10.58265590       6.76346671       5.51887144      -3.14516932      -0.22474167       0.39974691
O        1.42733349       0.81754134      10.59831255       0.27758366      -2.15755988       0.98851870
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.00078013 stress="0.08117873038557824 -0.014604149278071903 -0.016960803339167038 -0.014604149278071903 0.030696248710359413 0.015851741218966615 -0.016960803339167038 0.015851741218966615 0.03858513576307954" free_energy=-2683.00078013 pbc="T T T" config_type=melt 
Hf      10.48017779       9.18775532       3.06520501       0.06352720       2.69853723       1.95216412
Hf       8.62332341      10.71963224       4.67667870      -6.77856306       1.78853508       6.37340897
Hf       8.91270602       2.01175459      10.85082762      -3.61833264       4.54802823      -2.36777482
Hf       7.97557575      10.30396205       0.24529960      -1.38290537       0.67006533      -2.97306722
Hf       5.63249471       0.89846134       1.75488476       1.57816112      -1.53584251      -2.66449349
Hf       7.24228519       3.60064863       8.00779762      -4.78154482       0.02302259      -2.36230727
Hf       1.95156309       9.21816713       0.08827509      -0.90870079      -2.16242520       3.78058923
Hf       5.62774752       8.23213724      10.01219257       0.83811445      -1.17205416      -0.46180838
Hf       6.94718572       4.47108880       2.60018702       0.87978632       1.26067342       0.55744400
Hf      10.48208560       4.42300857       8.52866124      -1.04466336      -2.76512710      -0.47967535
Hf       6.54412486       8.25553529       2.54757686      -0.09643978      -2.20572569       1.90176831
Hf      10.71605099       2.01949744       3.19197076       1.13005517       1.18002465       0.71624977
Hf       0.62310725       6.21345553       3.46741137      10.35993813     -11.66220313       8.22787028
Hf      10.04073445       9.32035001       7.38980488      -6.35468146       2.76361450      -4.28983247
Hf       1.98853515       3.16745520       0.61590267      -0.41647051       0.97818630       0.40423046
Hf      10.11940565       4.73074192       1.16558307       3.70258430      -0.58521536       1.83041897
Hf       9.55782212       4.71860443       5.31430564       4.99153787      -2.70832622       3.25239641
Hf       8.26532168       6.39805702      10.44553495      -2.28056031      -0.72766104      -1.72415420
Hf       2.59480382       9.63196684       3.23059604      -0.66802883       1.17242822      -3.49895111
Hf       4.75639844       5.84837217       5.34166237      -3.45120431      -0.72252997       1.15240191
Hf       3.87748611       2.95022064       3.18232566      -6.42693496       0.99526716      -0.17310834
Hf       3.34082378       6.29376640       1.17185008      -2.10872158      -2.45247920       2.84584484
Hf       1.76575767       3.65321402       5.88107655      -0.24521450       7.42672397      -3.21773205
Hf      10.78776819       0.01493300       9.76950532       1.93770987       1.69197411      -0.96558159
Hf       2.77562813       7.97768449       7.67203855       5.27682710      -4.17819130      -0.80087145
Hf      11.07115581       7.27467134       9.37938413       1.36127941      -3.63070044       5.33312249
Hf       5.67256895       2.41273881       5.25601073       2.91044496      -3.72480130       1.87046051
Hf       6.64814424      11.00683658       7.55373596       0.93015472       2.58529907       1.89783574
Hf       3.75284120       4.68984196       9.38256306      -0.05831529      -3.62530390      -5.68126729
Hf       6.79486730       7.56518402       6.87948840      -1.56188529      -0.92228816       1.54784084
Hf       3.81294328       0.17770091      10.17555962       1.63134426       3.55526300      -2.96121078
Hf       1.90465103       0.24042856       5.95326414      -0.69855983       0.82804104      -1.45764498
O        9.10318721       6.71249823       8.71719397       3.12749467      -0.21209087       1.44224651
O        0.91071401       9.71055996       1.79144718      -1.21037911      -0.61622845       1.45407672
O        8.87597855       4.82996801       7.28610018      -1.47947869      -1.35938548      -1.74095261
O        4.56538776       7.65039602       6.60012143      -1.09240548       0.23479800       0.57944570
O        3.59348725       6.49580549       8.50672748      -1.88818142       4.19713683       0.39775014
O        4.40872291       5.58388078      10.88665073       1.12548849       0.70599105       0.28963867
O        3.76285140       9.83762639       1.66538863       0.56501565       2.73499663       0.82013374
O        9.32180342       2.97907075       1.89700615       1.15831779      -3.78621875       0.45004065
O        3.81578189       4.01983397       4.89184340       2.77477630      -1.89607128       1.09203626
O        6.49069943       4.01217898       4.77221769       2.19519853       1.94931013      -5.37274773
O        1.63679232       6.85942257      10.70788928       1.37783749       4.34365616      -0.22360958
O        1.67792232       0.28759687      10.78488271       0.11651003      -2.71352878      -2.78078379
O        9.73875007       0.27328234       0.34283492       0.30411625      -1.20650186      -1.03016918
O        1.01235218       2.05766899       1.60405440      -3.49094516      -2.02232747       0.90644879
O        8.69242571       9.42492565       9.07719214       5.05717620       3.25243689      -0.99948884
O        2.58109341       6.02531922       4.47190841      -0.67652277       2.20994862      -1.02209623
O        6.04397342       2.89994604       2.25924202      -1.89192705      -3.60858771      -0.81768711
O        0.56967115       8.40291181       7.97776058       3.41959656      -0.45943069      -1.91291162
O       10.94887000       3.65008362      10.86338097      -0.19272131       0.05945129      -0.63126377
O        2.68062918       4.82930512       7.09561188       0.30557501      -0.63103352       0.21686739
O        1.79637386       3.15003714       3.57663267       0.64768916      -0.33233336       1.10164170
O        5.56847260      10.96648276      11.00050914      -1.08061345       0.50886144      -0.07188592
O        8.32566413       4.55178021       0.77619352      -4.28784972       2.96373109      -0.79487083
O       10.14297254       6.49625823      11.06859800      -1.86733717      -0.60428893       0.95939547
O        7.37477891       1.62016922       9.51552041       1.68056004      -0.19941451      -0.40062424
O        3.17837110       9.41340362       4.96558125      -1.12848006       1.26687001       3.08281077
O        5.56907407       7.76235207       0.97621662      -1.12797589       0.20426139       0.28934350
O        6.76901552       2.01248046       6.82109196      -1.19073023      -0.11473601       0.01940172
O        8.03851700       3.99026543       9.55573382       3.79581783       2.15712761       4.11725788
O        4.30790391       4.71760954       2.47966095       1.01917823       2.66751180      -1.77840144
O        0.96168227       5.40163528       9.01307518      -2.94006439       1.32430424      -1.21296977
O        7.42282326       1.02146080       0.71997047       0.55657230       2.67847442       1.03544904
O        2.58033522       7.86125549       1.81070150      -0.76313340       1.83166903       1.20789992
O        0.25252307      10.91381718       7.12644289       2.82993595      -0.09247887       1.18701650
O        7.46555206       1.24476921       4.19854655      -1.87115189       0.24221806      -0.26330278
O        4.31712482       0.28282425       8.22239506      -0.71772962      -0.07667973       2.00418451
O        6.10499908       9.31104835       8.47376763       0.66346387      -1.16154239      -0.91994358
O        3.87775757       9.30550354       9.92014263      -4.05063092      -1.31437095       0.10227545
O       10.81644414       7.29397732       2.58416450      -6.60629056       8.31914364      -4.66967078
O        8.47224903       9.15812236       3.36211487       0.32344836      -1.48633162      -1.57627775
O       10.24947741       4.54876244       3.36200313       0.34027832       3.22092643      -1.12909955
O        5.14409500       3.73098185       8.48303819       1.76863197       1.11490301       0.35846486
O        1.41631907       0.19600078       3.91348171       1.14059803      -0.80503089       2.88623116
O        0.07422180       9.23360119      10.42968826       0.94812392      -1.12378199      -0.82438704
O        8.63737193       8.05969135       6.36579427      -1.51978063      -0.17814065       0.97450080
O       10.03833715       1.75378824       9.01864642       1.12807347      -0.94276359       2.86071557
O        4.07843734       1.41542637       4.50204865       1.61168921      -0.21904320      -0.97554167
O        6.53081099      10.44341355       5.85982056      -1.19199708      -2.23195864      -2.88697435
O        8.55329587      11.03202269       7.00661848       2.24281725      -1.36440983      -1.02723805
O        7.35908962       6.45289676       2.33318258       0.08442229       0.15378887       0.11861286
O        0.14951224       5.84057567       5.56211707      -2.97344059       0.75358226      -3.42535828
O        5.82316306       7.15749937       4.47580288       1.73291806       1.99255099      -2.55758664
O        3.26967240       2.84013785      10.28400451      -1.34233213       1.02050810      -1.12643827
O        6.35365123       6.75334544       8.98975010       0.98175303      -0.08436013      -0.22679841
O        3.49349875       1.69543223       1.29401927       3.44284554       0.29339232       2.16856634
O        2.22189875       2.14108071       6.64708004       0.65052230      -7.65376156       1.02258854
O        7.65688718       8.31630849      10.56002515      -1.07486162      -0.62720370       3.87369691
O        9.99580750       0.16414768       3.62722972       2.68034457       2.36311231      -5.48126014
O        6.30253602       5.34227805       6.49271942       0.38582481       3.39880798       2.19199725
O        1.46701231       5.27479432       1.73094222       0.45636324      -1.18914275      -0.99747596
O       10.98407742       3.94593917       6.74100157       1.17349930      -0.87244546       2.22691478
O        6.90554567      10.30936324       1.80032598      -1.59747819      -3.88528485       3.12663319
O       10.30040979       9.77418819       5.29151361       1.30029830      -3.15410119      -1.07493380
O       10.21683857       2.64867622       5.02629091      -0.56807193       0.67672982      -2.17609965
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.78003081 stress="0.07116863750206584 -0.0061163624988529106 -0.0033985873587901506 -0.0061163624988529106 0.039181987481913455 0.008165886500994686 -0.0033985873587901506 0.008165886500994686 0.041302796165480035" free_energy=-2685.78003081 pbc="T T T" config_type=melt 
Hf      10.42935382       9.19699290       3.06151436      -0.35101647       1.64197459       1.18570339
Hf       8.56417356      10.80313049       4.78713436      -3.69947685       0.71153767       3.12731029
Hf       8.92288739       2.03931081      10.93432298      -3.73440719       6.54469912      -2.31518959
Hf       8.03086167      10.34847058       0.24911765      -2.13664619      -1.57814529      -0.95627635
Hf       5.78093765       0.86754114       1.76427217      -3.31580159       0.07082251       1.43109331
Hf       7.31361363       3.61692295       7.96989965      -3.91622527       0.54871188       2.27180108
Hf       1.95795806       9.23642535       0.08724933      -4.12138095      -3.68066510       3.04663827
Hf       5.61080431       8.23589010       9.91232325      -0.07294984      -4.95161620       1.88422514
Hf       6.95452348       4.59050701       2.58437509      -5.09894568       0.29975979      -3.03831843
Hf      10.42800460       4.39892264       8.55669885      -1.77879629      -2.28599719      -1.26434538
Hf       6.52570781       8.26091405       2.52445950       0.02591737      -4.95843157       3.10079742
Hf      10.72617804       2.01894485       3.22914042       1.24750585      -0.88961832      -1.17066565
Hf       0.62015035       6.18677547       3.55228772       2.89931953      -2.47971699       0.84014094
Hf      10.05648029       9.24516087       7.31925041      -2.85020404      -0.41892650      -2.00152746
Hf       1.93630120       3.16828836       0.57334948      -1.25755058      -2.41859402       3.16139944
Hf      10.13261312       4.79402461       1.26210718      -0.57087014       0.49362642       2.25095624
Hf       9.49565062       4.71066020       5.34058828       2.12624561      -3.71663781       1.86507038
Hf       8.23364896       6.45373536      10.49175247      -0.35853300      -0.43701594      -1.85289421
Hf       2.68021521       9.64936201       3.17921270      -3.73944564       0.06837653       2.49843456
Hf       4.79600517       5.84037496       5.28421517      -0.48739161       1.62962391       1.50843173
Hf       3.88412566       2.93237762       3.21815377      -4.27990720       1.46476434      -2.11384791
Hf       3.33790298       6.25912178       1.15632539       0.67687061      -2.77716771      -0.07648310
Hf       1.78031069       3.62301813       5.85401250       1.65833527       2.25488064       0.59700914
Hf      10.80512437       0.02852611       9.76952398       1.94260168       0.41678011      -2.02038369
Hf       2.80093310       7.93547185       7.65230472       4.95895088      -1.65734110      -2.74148558
Hf      11.07154534       7.24312380       9.38934890      -1.59640434       3.90763864       4.19662744
Hf       5.69535943       2.32229722       5.23434510       3.88856394      -0.37164234      -0.77322694
Hf       6.62890246      10.93831475       7.64032384       1.12941109       0.45322835      -3.43578039
Hf       3.73468417       4.61674422       9.26933422       0.35814879       1.40978394      -4.99202303
Hf       6.80756849       7.61090325       6.89105974      -2.53414841      -2.16187411      -0.54879135
Hf       3.81369781       0.16346790      10.15658331       0.04698819       4.85574535      -3.52145688
Hf       1.81491287       0.22311314       5.93461661       0.45030118      -4.67860424      -0.44586860
O        9.20145407       6.92154731       8.64914365       1.04670243      -0.76937537       2.89908666
O        0.90477689       9.88153023       1.73086481      -0.40901106      -1.41936130       1.89598489
O        8.72870422       4.96522426       7.38597805       1.15029768      -2.65703955      -2.40285208
O        4.63924979       7.74190959       6.54586905      -1.10341883      -1.63001511       0.22300536
O        3.47760074       6.54117851       8.57340292      -0.02984547       2.54721099       1.36226510
O        4.51762421       5.47178722      10.80767507      -1.17320253       2.09369094       1.65857131
O        3.79822955      10.01497408       1.84101535       3.10066662       2.62794483      -2.13133432
O        9.35485101       2.78158891       1.97812853      -0.14939897      -0.29646425      -2.60150166
O        3.94390719       3.84318860       5.28206033       2.60467345      -0.99748922      -2.19560173
O        6.52116555       4.01099049       4.22140178      -0.73858744      -0.98456890       6.58849486
O        1.50902890       6.99532182      10.56753253       3.97058360       3.47551779       2.90343230
O        1.48117468       0.50716820      10.75207637       0.86661582      -2.28502529      -2.98076994
O        9.72568689       0.38197281       0.26204988       0.37348181      -2.87898088       0.02426861
O        0.84918151       1.98574031       1.71299390       1.66742771       1.00710481      -2.39382077
O        8.82405350       9.53492524       9.04287619       1.61089821       2.87388396       2.06069356
O        2.49372713       6.18333695       4.52113681      -1.29642189       0.59397627      -1.48188154
O        5.75062980       2.77129181       2.26713359       2.05391217      -0.49713584       0.22168692
O        0.95928241       8.29055323       8.05103891      -1.39940437       1.32794062      -1.85975057
O       11.09878022       3.71762133       0.02450379       0.02005054      -0.47376756      -2.65651770
O        2.77947640       4.83604376       7.10986911      -1.51034940      -1.05188249      -0.08354271
O        1.76769913       3.05399665       3.75257395       0.70407557       0.60554761       1.81196061
O        5.42709252       0.12425504      11.07235029       0.24437032      -0.90717440      -1.30856052
O        8.08981748       4.77012750       1.17618974       6.32430866      -1.68527922      -6.85876044
O       10.10252531       6.62823202       0.09948667      -3.00262417      -2.47160621      -0.83582504
O        7.27291571       1.72719981       9.59151661       1.71631010      -0.49880141      -0.85787038
O        3.22282554       9.38552996       5.03925457      -1.59208624       1.29117073       0.29552100
O        5.59349822       7.83232730       0.81564664      -3.28248167       0.08491127       0.52869995
O        6.94178586       2.13326933       6.70350980      -0.52057257      -0.32857697       2.92445406
O        8.37305404       4.08255596       9.67196211       1.84912112       0.78383936       0.78751384
O        4.34581988       4.79126576       2.33533897      -0.33314650       1.98847121       0.54679526
O        0.72385994       5.67302869       9.05899024      -0.18118901      -7.33757922      -3.32091412
O        7.40473066       1.07055924       0.81068930       2.98717170       0.02509963      -0.01104209
O        2.55966315       7.95402497       1.55647856       0.30739403       0.70270416       1.71661246
O        0.22200074      10.83764848       7.00368457       2.17157397      -0.22370528       2.75940677
O        7.48955424       1.49474513       4.49759492      -1.71418338      -1.13586791      -1.46172109
O        4.35396370       0.28711837       8.11027540       1.13350741      -0.55867702       2.67719398
O        6.08100135       9.14769763       8.34282827       1.37543315       2.64607757      -1.72166639
O        3.70252716       9.35648380      10.02965983      -0.73180346      -1.48245972      -0.69454105
O       10.53816236       7.29446482       2.27132930       1.43658105       1.17908600       3.84146552
O        8.45123340       9.08197787       3.51444795       0.83075641      -0.10189970      -2.06204222
O       10.27189079       4.58733685       3.33949712       0.53988560       2.92073786      -1.01738885
O        5.05239727       3.71656613       8.37454320       4.59013172      -0.23186914      -0.97852144
O        1.34505072      11.09488952       4.12527943       0.26686139       0.05575819      -0.89106958
O        0.00239420       9.12093360      10.45351250       1.19363986       2.85144773      -0.94808598
O        8.54130545       7.86550018       6.29042185       1.09043107       0.34551660       0.68720116
O        9.95246913       1.83142645       8.79673643       1.38139317      -0.76334740       4.21996926
O        4.20975735       1.31509387       4.31479060       1.71605173      -0.04575520       0.10343574
O        6.59134304      10.29812000       5.54553718      -0.05773736       0.66042674       3.66988273
O        8.75603251      10.62948988       6.91355487      -3.56729100       2.65349269       0.08754422
O        7.23734151       6.44766207       2.04001912      -0.77594972       3.86093174       1.79726521
O       11.00551702       5.82866033       5.45232785      -0.13868127       1.13835489      -1.59183127
O        6.11708381       7.22416148       4.46864084      -1.04862810      -0.09280190      -1.79575861
O        3.34517288       3.07756042      10.25217795      -3.64182800      -2.99865898       1.95579460
O        6.51329275       6.68385460       8.79424049       0.09964049       1.63532874       2.81755736
O        3.68394672       1.86029122       1.46656391      -0.96400686       0.00115117       0.11362315
O        2.11301878       1.88330574       6.62018705       0.30178293       2.58441875       0.25214069
O        7.52940445       8.27569987      10.86435986       1.03996239       1.88260535      -0.15026256
O        9.98562725       0.18145077       3.50196969      -0.11296384      -0.85907406      -2.32879399
O        6.36984069       5.51002141       6.46159184      -0.61300446       0.17324179      -0.09241180
O        1.50216276       5.20333626       1.81023977       0.43641943      -0.48049077      -0.98659321
O       10.96344622       3.73178781       6.76687413       0.28391842       1.20898706       1.51855937
O        6.73290495      10.05239910       1.91076609       1.38684606       2.57978866      -1.80251957
O       10.11377187       9.66706653       5.43818192       2.08268897      -2.25927299      -4.86249958
O        9.99679673       2.66703162       4.80884853      -1.37680789       2.68767822       2.71909204
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.23332016 stress="0.041193483441947384 0.0008341476168418198 -0.010392503350651816 0.0008341476168418198 0.05260764534057044 0.012355811096603914 -0.010392503350651816 0.012355811096603914 0.017627156702547737" free_energy=-2697.23332016 pbc="T T T" config_type=melt 
Hf      10.23939879       9.35568373       3.09777465       0.49136787      -0.19705147       2.82408897
Hf       8.17108459      11.04369756       5.21884373       0.73294056       0.54873713      -2.23190537
Hf       8.88777715       2.48011235      11.06302153       1.42637887       1.94598690       2.67511595
Hf       8.18556785      10.45789059       0.16586088       1.48130345      -0.65733401      -0.93254741
Hf       6.05433939       0.77465159       1.88253399      -0.64676486       1.63030911       0.37416847
Hf       7.31936137       3.57404299       8.06072389      -2.73709125       1.92932577      -1.95822808
Hf       1.76553097       9.23791830       0.23374114       5.10706133      -2.79648222      -4.36940028
Hf       5.38792020       8.02257845       9.78493404       0.03329522      -0.27096964       1.32625331
Hf       6.70113082       5.01240934       2.39685014      -0.45935083      -3.78183454       3.53914593
Hf      10.20804129       4.02343588       8.61043062       6.66733027       3.38330849       3.33120338
Hf       6.47658526       8.19464414       2.55293496      -0.11524403       0.25325424      -1.69803533
Hf      10.75897650       1.92196090       3.24797833      -0.73664129      -0.24764674      -0.36534381
Hf       0.74455112       6.12821653       3.86707704       2.77810371      -2.78936249       6.43679519
Hf      10.01383124       8.89297686       6.92627384       3.34334252      -1.83403590       3.38192238
Hf       1.65362268       3.07430540       0.58601090      -0.27506495       0.67937778      -1.89198116
Hf      10.23344389       5.04022302       1.48582201      -0.05142261      -0.15024385      -0.32113415
Hf       9.33877206       4.57806651       5.45522088       1.41880595       0.34936285      -2.75982697
Hf       8.06701034       6.61310575      10.63849908       3.21849782      -0.37998248      -4.08114406
Hf       2.86150569       9.80731288       3.06978281      -3.77244934      -5.74009762       5.66570028
Hf       4.93574113       5.82576297       5.08620995      -2.11887283      -2.66297132       0.37646642
Hf       3.75229505       2.92652225       3.24766733      -0.02838108       1.97285103       0.16140941
Hf       3.37602854       6.14566246       1.04454895      -0.60630200       2.12535596       0.17892255
Hf       1.88152222       3.63272099       5.99263517       0.23454498      -3.25965846      -1.07390702
Hf      10.92442818       0.15626287       9.56910968      -0.57432983      -0.15442573      -0.44144161
Hf       3.11212496       7.75168165       7.41946128      -7.33538325       3.92258432      -5.22492970
Hf       0.10103449       7.26449297       9.68685123      -1.36629073      -2.34311853      -3.18654566
Hf       6.00258995       1.97636234       5.20592951      -0.55433942       4.85043449      -3.21182874
Hf       6.66881731      10.90884041       7.81336210       1.29696484      -2.00025416       2.26142808
Hf       3.75557195       4.39950411       8.67866232      -1.79729923       1.02763143       3.83744064
Hf       6.80930013       7.63078970       6.79793272      -5.17106818      -0.81208682       1.98719823
Hf       3.81954729       0.34623634       9.88948568       0.91108937       0.38182691      -0.94129516
Hf       1.52134722      11.01094598       5.91603628       1.42073472       0.45235394       3.33021805
O        9.28435241       7.58148600       9.09974770       1.65047665      -0.31511649       1.63103730
O        1.18211520       9.50200871       1.91727558      -2.43713163       0.92227204       3.18500034
O        8.78837867       4.70101033       7.54130313      -0.03840032      -0.42149682      -4.22571213
O        4.42861847       7.33474299       6.28819438       3.11738146       0.67649055      -1.36327045
O        3.97250927       7.10052968       8.75754711       2.49735319      -4.09058127       4.82632681
O        4.08937501       5.04995198      10.75077425      -0.43533522       0.32825635      -0.79472036
O        4.01926905      10.81131741       2.27098764       3.62818516       2.06818239      -3.56909126
O        9.88753211       3.19271851       1.90768268      -0.46981050      -4.03518158      -1.10993815
O        4.28616430       3.60939003       5.13142691       0.99581748      -0.24688607       0.71266203
O        6.99358140       4.49131158       4.81361716       0.85872373      -1.02011787      -1.45188708
O        1.90401769       7.06642977      10.97906721      -0.28194719       2.63623519       0.86076617
O        1.74629197       0.18448819       9.92628157       1.46835832       0.37047721       2.27447220
O       10.16218177       0.21659877       0.41411216      -1.82111032      -1.45042861      -1.37741223
O        0.90024818       1.77854528       1.75329029      -0.82636975      -0.28285851      -1.26940255
O        8.73967843      10.60748803       9.38976498      -1.15195994       1.08318244       1.73814640
O        2.69858383       6.51219967       4.66672459      -1.51369093      -2.53141089       0.06069926
O        6.35159614       3.12584525       2.33680803      -2.40922265      -0.33697108      -0.64618813
O        0.48354778       7.88261734       7.62486458       1.33135756       1.22995240       0.69717141
O        0.04701125       4.14743478      11.04138944      -0.40878621       0.30911795       1.07392774
O        2.81560129       5.02570710       6.93038990       1.02509514      -0.36473161       2.15352591
O        1.88085911       2.75826217       3.86224610      -0.74825294       1.31999972       2.87359061
O        5.72924641       0.64520985      11.00745748      -2.28471505      -1.05113551       0.18075628
O        8.05389474       4.49008932       1.10595971       2.52318630       1.45126533      -1.88528958
O       10.36387742       6.61086706       0.24768636      -3.06110968       0.13627620       0.79209176
O        7.76706150       2.45937808       9.39661369       0.60212097      -2.68598490       2.42094275
O        2.93523622       9.68259266       5.70895976      -1.13719146       0.82047774      -0.42490673
O        4.35584074       7.95396221       0.37552553       0.88642377      -0.18373663      -0.11430530
O        6.96858844       1.58504277       6.85130939       1.18529276       1.36432747       0.41910489
O        8.79702744       4.72060332       9.80864354       0.22453603      -1.35592356       0.38246685
O        4.82409354       5.45336617       3.04157970      -1.82795472      -2.19463708      -2.82417313
O        0.61927043       5.58015303       8.75977259      -2.20002002      -2.92657335       0.13689349
O        7.87062447       1.18634556       1.07189657       0.14899447       0.19630750      -1.23356150
O        3.28695705       7.85817442       2.69960982      -0.13663078       2.99499120      -0.83724590
O        0.38653084      10.64243965       7.60559492      -0.96784648       0.33038172      -0.56918150
O        7.32200682       1.34342816       3.90631700      -0.32721213      -2.35293619       3.02858443
O        4.96044330       0.33448594       8.38926560      -0.05610647       2.23891109      -0.85167243
O        6.02781150       9.01640895       8.21359612       1.26735479       1.35485719      -1.12003433
O        3.69658438       9.58896791       9.25131192      -0.65178066      -0.36308660       2.13206758
O       10.85164657       7.14596979       2.86249392      -2.83544291       5.03339873      -4.11635871
O        8.18985297       8.91892938       3.19176672       3.12160739      -1.24327529       1.67986346
O       10.15365051       4.68076522       3.63477997       2.18657740       2.01801893      -1.46954179
O        5.58168051       4.22728248       8.31365871      -0.77209882      -1.44107280       0.42597517
O        0.93020837      11.08064563       4.10581883       0.13663251       0.11596203      -0.99438815
O        0.37674212       9.23344857      10.17136658      -2.12563543       0.60010350      -0.37480987
O        8.56647746       7.66929092       6.66874233       2.48970088       0.11668994      -1.61569610
O       10.52121849       2.24111620       9.80185870      -0.95525864      -1.48594086      -1.98022348
O        4.95588605       1.40290257       3.71277251      -2.28704764      -0.84309773      -0.43297492
O        6.32081923      10.31578942       5.94514197       2.51383091       1.05276211      -1.61124153
O        8.84016433      10.61839948       7.11594207      -1.51725254       0.63023011      -4.38644432
O        6.87492126       6.78973558       1.17757750      -1.17547282      -1.16333326       3.51674873
O       10.66913204       6.35080340       5.43291046      -0.06420021      -2.09405336      -0.58002047
O        6.02239076       7.06522629       4.10233911       2.83443840       3.08945482      -0.13158521
O        2.87463441       2.86775371       9.52058116       0.51201731      -0.25147633       0.33238525
O        6.84383812       6.75219216       9.04647654      -1.44397558       0.00283226       1.61917789
O        3.17214296       2.42831637       1.54368018       3.31655427      -0.86788746      -1.31845440
O        2.27625221       1.72502565       6.70021279      -1.05212108       0.94090840      -1.92155816
O        7.54059636       8.46268501      10.93453558      -0.34589626       3.90989791      -0.16630569
O        9.57072125       0.16045525       3.13256766       0.58638999      -1.54169835       1.56756386
O        6.45671781       5.82131490       6.69711216      -0.98222688       0.06028970      -1.26767006
O        1.94525565       4.80708490       1.71532101      -0.65575989       0.49265117       0.59856601
O       11.00637240       3.75778721       6.34111443       0.82240218      -0.25854377       1.70776142
O        6.85925262      10.02422587       1.80920501      -2.52141614       2.37378047      -0.53109791
O       10.60781159       8.95825910       5.12608748      -0.88089293       2.25025172      -3.51024303
O        9.37956295       2.62147044       4.57843184       0.66100807      -0.49416402       2.05034784
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.71511056 stress="0.046856668525418047 0.007151800632491167 0.0029608831251271748 0.007151800632491167 0.07255925415510844 -0.008010761680938392 0.0029608831251271748 -0.008010761680938392 0.04431878966286811" free_energy=-2688.71511056 pbc="T T T" config_type=melt 
Hf      10.21821455       9.45701934       3.19034020       1.80905629      -3.91045109       2.04180802
Hf       8.02244494       0.01180438       5.28894303       3.74076691      -0.37115878       2.65954681
Hf       8.96030197       2.92793822       0.15536962      -5.14532482      -0.04709509      -3.20294877
Hf       8.31835003      10.53669286       0.07951170      -9.16258058      -1.48289071      -2.65335529
Hf       6.01368434       0.88849445       1.95857452      -3.32884328      -0.51713365      -2.06248370
Hf       7.17006616       3.51386792       8.15301286       3.70947504      -0.86859321       1.06710997
Hf       1.80742949       9.19495991       0.23241203       2.70270016       3.77460135      -0.29329890
Hf       5.15830102       7.90468195       9.89379968      -0.41083855       3.40469038      -3.39203475
Hf       6.48450606       5.02669344       2.45497244       3.34433993      -0.28449487      -0.61758882
Hf      10.38294026       3.77188904       8.68640306      -0.10869545       3.61177532      -2.18743568
Hf       6.45992685       8.27671898       2.49822717       0.17243756      -3.96213810       3.32883972
Hf      10.71967900       1.77824849       3.26042616       2.32517687      -1.72493608       4.12214789
Hf       0.87229510       6.14484629       4.22384507       0.27559725       0.18593594      -2.83051645
Hf      10.18098336       8.61287791       6.75303954      -1.07974755      -1.39650359       2.29313041
Hf       1.50798558       3.01093374       0.51767746       4.15257752      -1.00916669       0.18960482
Hf      10.29393918       5.21861648       1.55856586       1.12258469       3.73286040      -2.69003444
Hf       9.36176392       4.51012361       5.30878816      -0.60778331      -1.11044139      -0.25563149
Hf       8.11537103       6.69651947      10.60654523      -0.29174145      -0.24589099      -1.81469711
Hf       2.89208467       9.83645744       3.21553309       0.38859456       3.62664562       0.20452895
Hf       4.90682393       5.68028548       4.92978835      -0.07435939       3.51947127       3.18642255
Hf       3.62264104       3.04479074       3.16028627      -0.94520874       0.56100336      -2.98184741
Hf       3.39953500       6.16602964       0.96691540      -3.26136089      -3.60816947       0.58301644
Hf       1.97626448       3.52884002       6.14431491       3.34936191      -1.94079709      -0.10547664
Hf      10.95216867       0.27430677       9.38737056       2.83026704      -3.69251472       3.40142478
Hf       3.08326896       7.72638346       7.13426016       1.06345370      -1.02510136       2.05588166
Hf       0.22287700       7.16913025       9.80254092      -1.54599614       3.65916733       1.84269606
Hf       6.18510203       2.01169317       5.07696093      -4.64089379       0.61661616       1.69717222
Hf       6.78643990      10.96145656       7.98370892      -4.92640466       0.05047688      -2.38764460
Hf       3.69732391       4.32217557       8.56701950       1.84399581      -0.70534250       6.67281133
Hf       6.64709925       7.55475729       6.74301912      -0.79931934      -2.38374298      -1.31994557
Hf       3.98830565       0.56778234       9.66848005      -5.23854764       0.06004970      -3.88435533
Hf       1.31824626      10.86161101       6.04269596       2.58310922       1.57803488      -1.68210048
O        9.45593481       7.88942295       9.56954275      -0.24402064      -1.19460764      -2.92377105
O        1.28044059       9.55276837       2.11762379      -1.70777924       0.24610779      -0.20492933
O        8.73242298       4.16755193       7.07525792       2.35335019       0.50393078      -0.22866013
O        4.83933365       7.65517809       5.93125785      -2.85911159      -1.57198464       0.58655622
O        4.33474470       6.52107081       8.32530337       0.68170398       5.04460059       3.38695166
O        3.28576401       4.83612850      10.64795547       0.10849387       1.75962702      -0.49833492
O        3.86591354      10.61623732       1.84620939       0.04530968       0.74372162       0.59164598
O       10.01636673       2.57683451       1.61153045      -0.13319189       1.20363937       1.65855805
O        4.65372706       3.71342151       5.32849034       1.21531697      -2.11141033      -1.96665134
O        7.58216266       4.81590828       4.09931390       1.38970744      -1.62029324       1.28110224
O        1.53510517       7.29628366       0.45724326       0.34288285      -2.85162707      -1.43198333
O        2.03628726       0.03473703      10.66303253      -0.52051605       0.91395167      -2.51261355
O       10.04769968      10.80456734       0.08364775       4.26806279       1.10577060      -0.23012064
O        0.93368154       1.43642245       1.40986568       0.20033851       2.30222398       1.71662028
O        7.88859867       0.29924197       9.32712052       2.61622924      -4.71068524       3.40803612
O        2.67974814       5.48528714       4.80094796       0.67694745       1.54069217       0.14406136
O        5.89943117       3.34776201       2.01339071       0.82726247      -5.56779531       0.52354733
O        1.04661482       7.64640536       7.66140967      -0.69921519       1.26731484       0.02008410
O        0.10770081       4.39066518      10.98152961      -2.44285938      -1.11087468       2.09137703
O        3.03962424       5.35816417       7.23949457      -3.94813816      -1.41317632      -4.86994973
O        1.64278931       3.21002371       4.33816066       0.43090567      -0.68810588      -3.28229759
O        5.22996445       0.44467880      10.88318111       3.63812855       0.32663413       3.31101821
O        8.39005279       4.76392936       1.12578729       0.79965467      -1.70122372       0.28931787
O        9.69104349       6.98955386       0.53756713       4.08126278      -2.16520656       3.87743508
O        8.19105634       2.22679855       9.37635581       2.50011842       5.64509531       0.95408897
O        2.78321381       9.36931439       6.08768922      -1.98124168       1.86757163      -1.15896424
O        4.01690962       7.91613589       0.37943833      -0.05520026      -0.11264132       0.49589850
O        7.40807409       1.86732331       6.80760415      -1.42020576      -1.81425074      -3.49175319
O        8.14512462       4.83418160       9.59063846       2.66799422      -1.12023303       0.37271009
O        4.49857670       5.05219379       2.65742218      -1.14242650       1.90832714       2.29145271
O        0.02099274       5.59439448       8.99446830      -1.41828155      -6.07073607      -3.51224469
O        7.79841899       1.22964728       0.83179823      -0.63450722       0.67495919       0.98299418
O        3.97476407       8.40004144       3.25787824       2.27411771      -3.22122904      -0.61694586
O        0.12357160      10.91221350       7.58368326       1.75748154      -0.25998597       0.99641096
O        7.04293475       0.86361568       3.77669121      -1.06309572       2.86580802      -1.79683874
O        5.11325211       1.36384998       7.97706570       1.65191730      -3.47675843       1.80589172
O        6.17522889       8.96301795       8.09177371       0.72047318       1.37129470       0.01982806
O        3.64292113       9.42697740       9.19868211       0.61373136       0.06521209      -0.04958178
O        0.10553198       7.52141201       2.87205316      -0.52572159      -0.52068721       2.73404853
O        8.37746656       8.17792963       3.50014385       1.68871493       4.12892275      -3.17459692
O       10.89484343       4.77882081       3.30379619      -2.17749499      -1.32210264       2.43734325
O        5.59992040       4.05960965       8.75051325      -3.87145110       0.72050019       1.15130713
O        0.94968218       0.49734972       4.11429699      -0.98846625      -1.15007211      -0.83606887
O        0.30593717       9.13219905      10.09905603       2.01161212       2.37757638      -0.39197518
O        8.63440781       7.51309158       6.33524828       0.83157741       1.83780769       0.62350634
O       11.00247204       2.13233486       9.69585810      -0.45522031       1.92295039       0.58457870
O        4.48010678       1.25278041       3.78834275       1.44117477       2.95119986      -0.44760015
O        6.16596055      10.67613348       5.74828914       1.90241214       1.17200301       0.82829667
O        9.28115026      10.49599638       6.74739132      -4.53823077      -1.72448692      -0.45066455
O        6.40429848       6.44461164       1.12299190       0.19459216       3.14918213       1.26903384
O       10.72722125       5.98724742       5.67384330      -0.40355896      -0.50123964      -0.66020427
O        6.46095417       7.21829945       4.36351972      -1.91173645      -1.38028339      -2.76008927
O        2.76297226       2.52207896       8.81709650       0.35418944       1.12890281       0.41743397
O        6.51298141       6.69931032       9.69160064      -1.59649370      -1.79950169      -2.63518998
O        3.63275520       2.65164933       0.99911828      -2.70826044       0.20354816       3.57730825
O        2.23126250       1.43544300       6.04205273       0.00653384       0.68268834       1.83568798
O        7.15895622       8.91562760      10.53651969       0.59584443      -0.03987904       2.46601721
O        9.28798597       0.09453022       3.85038852       3.08904285      -2.09686950      -4.16965320
O        6.41109365       5.60189541       6.59263139      -1.03481466      -0.15546293      -0.89779692
O        1.91758781       4.89511041       1.98691503       0.03522203      -0.61637509      -1.20850237
O        0.33152471       3.60598428       6.93688706      -3.15892973       0.08390890       2.17197234
O        6.43780992      10.02355743       1.88717788       1.52393635       2.84397273      -0.13712761
O       10.94418079       9.48565230       5.22108376      -0.00933002      -1.60196987      -2.80442506
O        9.65770055       2.18995512       5.10387592       0.26740759       3.03734307      -2.53733268
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.7359426 stress="0.029747433598302075 -0.0197963558812654 0.0019515558081472663 -0.0197963558812654 0.048912302746541236 0.00535517266861369 0.0019515558081472663 0.00535517266861369 0.05215142470889313" free_energy=-2686.7359426 pbc="T T T" config_type=melt 
Hf       0.00000900       9.00662556       4.33700938      -2.10490084       1.73378045       0.38743478
Hf       8.06496469      10.97222928       2.84162236       1.10859239      -0.05028530      -1.60926267
Hf       8.22042539       2.90084696       0.59398912      -1.83918445      -3.27474146       1.13226294
Hf       7.88178839      10.15854832      10.40479427      -1.41427760       2.88286016       0.60734849
Hf       5.01609910       1.32797578       0.53799232       1.86380943       1.25778406       0.58774157
Hf       7.46971800       4.02721672       7.88535720       0.64621259      -1.26405863      -2.81358505
Hf       1.73246183       9.82469716       1.34916290      -2.57538457       2.38671189      -2.53172892
Hf       4.96715405       8.90899749       8.91764304      -1.64016893       1.95227914       0.77318881
Hf       6.46716131       5.14302003       2.46981836       1.42528714      -0.72794496      -2.96058922
Hf      10.44882385       3.73264929       9.21654623       1.58526965       0.68447297      -2.38559588
Hf       5.14709444       8.97690529       1.66707151       5.20966928      -0.53683363      -1.63868979
Hf       0.59551594       1.15303716       4.34652542      -5.13243580       0.70167401       0.89527321
Hf       0.39671965       5.62327613       4.41735824       0.80988499      -7.66267623       2.37201909
Hf       9.38460282       7.55223769       6.48098057       0.02459197      -3.14638987       0.80394095
Hf       0.92876496       2.77964612       0.66265411       1.50658998      -0.39421213       3.46937578
Hf      10.03321086       5.56884437       1.60697742       3.02511696      -0.62738705      -0.84765833
Hf       9.30452831       3.30167201       5.45391843       7.28173184       0.18449526      -0.93488947
Hf       7.80004222       6.42645217      10.00832631       3.50730874       2.31051957       3.26674965
Hf       3.44336077      11.01403028       3.95534513       0.83669277      -0.45331070      -0.80498868
Hf       4.93617454       5.42573020       5.02281630      -4.12659555      -1.92731821       0.23910916
Hf       3.46878780       3.08213989       3.27260986      -0.69371983       3.09506977       3.31296583
Hf       3.11382827       6.47416085       1.51589482      -0.34869905      -2.37051945       2.45490619
Hf       2.68656974       2.73353934       7.03120857      -2.09771887       0.98639616      -1.23909057
Hf      10.67989988       0.41794021       9.99001167       2.21057973      -5.59715971      -1.85734468
Hf       2.74274659       7.18663517       7.07333213      -3.79726729      -3.22330571       1.29639133
Hf       0.35060776       7.47744885      10.08741304       0.87754466      -0.51818513       0.15835740
Hf       6.34258260       1.90481375       5.25909125      -2.44484640      -1.99110978       2.24705048
Hf       7.57946590      10.34833896       7.09737296       1.53686385      -2.55117662      -0.58466873
Hf       4.45189989       5.31306895       8.92743920      -7.75060330      -5.28779625      -0.50351982
Hf       6.37368907       7.50998917       5.95528991       3.44853802       6.06398825      -0.23931298
Hf       5.12958053       1.42169283       8.70333528       0.89952280      -1.04311674      -0.94591505
Hf       2.08527841      10.68730262       7.30523221      -6.35960566       2.63683155      -0.31953691
O        8.15440506       8.24483877       7.67287660      -4.46341975       0.21529351       0.41359256
O        1.63225729      10.30828071       3.29249931      -2.26047031       0.91534297      -2.96483805
O        9.19835233       3.04078386       7.55808073       1.56806042       1.65042103      -1.74933111
O        4.82265158       7.51217133       4.86870170      -2.48407838      -1.65759691       0.59216012
O        1.65533644       6.58698650       8.92755727       2.79287094       1.06493556      -3.58146267
O        3.42999802       5.33738569       0.19528158       1.12471785      -0.53355468      -2.94129530
O        4.55257894       0.10773257      10.31841021      -0.32147746       0.63301482      -1.20906271
O        8.86102456       1.25480507       1.87260343      -1.05301469       0.54761711       1.32194998
O        4.69202645       3.05312439       5.21672578      -1.29901003       1.22737160      -1.85625135
O        9.34160023       4.85939293       3.15721807      -1.21473001      -0.63228967       1.41760240
O        1.62172781       7.64819143       1.16484487      -0.08621145       2.89429223      -0.48116804
O        0.38533313       0.35605516       1.22609658       2.43315122       0.19476624      -1.46579451
O        9.52895868      10.27699786       0.14068354       1.15008900       0.66065098      -1.78972521
O        1.98299334       1.80420301       3.08768259       3.03423820       1.12533219      -0.12535587
O        8.67864110      10.83748042       8.51947909       5.16754859      -0.09480283       2.98439860
O        2.72096167       4.81398237       4.40391874       0.53314092      -1.91961087      -1.28751618
O        6.42193157       3.23184463       1.30317575      -1.66163394       0.84331167       1.34109800
O       10.14408161       7.47192626       8.85275655      -0.85090048       0.19928684      -3.07211417
O       10.07604596       3.06206695       1.12086050       2.49020124       1.87873951      -1.97410002
O        3.76053495       5.30840306       6.79144823      -1.29007752       0.91182668       1.12914745
O        1.67646070       1.05728213       5.85722798       3.74439664       0.96921087       0.46578816
O        5.99849565       2.35177057       9.99009275      -1.20983357       1.26327352       3.47800188
O        8.10532484       5.14120141       0.93109896      -1.79582493       0.57350813      -2.12158750
O        9.84099748       6.97259698       0.04309423      -2.74930221      -0.38037383       2.10718444
O        8.55622911       2.81745045       9.71503634       2.04889135       0.87935296       2.09730980
O        2.84894746       8.99229014       7.92731514       2.18008398       0.26980076      -0.05759293
O        4.85055811       8.96652155      10.85337632      -1.05131161      -1.39106091       0.53584348
O        7.76522678       4.24676073       5.71830496      -4.04739315      -0.97098025       2.32971548
O        8.63404793       5.29752860       8.77952808       2.85332449       0.34676956       0.07567194
O        4.54730115       4.75202568       3.03208011       2.52943777       0.06263107      -1.95322533
O        0.41621590       5.24427955      10.60962942      -2.54493493      -3.95012782      -1.42630630
O        7.09209995       0.40537608       0.60769264      -2.15508473       0.94051995      -0.86514528
O        3.65768363       9.34148904       2.80932573      -0.97858234      -0.41412113      -0.45529696
O        0.27147416       0.51427982       7.89251791       2.15561461      -2.70496342       2.87876794
O        7.08447673       2.46947625       3.73170339       1.26659120       0.16271013      -0.64660518
O        6.42560912       2.48766160       7.38387676      -1.68607605      -1.96841354      -1.52531273
O        5.80910555       9.25153796       7.14133146      -0.29738932      -1.10874961       0.19965332
O        6.64445958       0.12155661       8.73204888      -4.15050641      -1.62035030      -0.81336901
O        1.43055019       6.68098534       5.68254872       0.71747883       2.29018501       1.38339728
O       10.79682182       7.05163928       3.53281702      -0.73848541       5.46762800      -2.48552184
O        0.34219969       3.51422036       4.60587098      -1.69682201      -1.48929487       0.38311073
O        6.16765398       5.05852866       9.29517778       4.98739028       0.69572955       1.81110831
O        1.40340484       9.80657057       5.31751812       1.48767637      -0.72596028       4.08154453
O        1.18605099       9.88711725      10.24216886      -1.14625235      -0.43339842       1.66215517
O        7.91000705       8.09090001       4.99382401       1.70870105      -0.64853225       1.42179433
O        0.73622025       1.97698224      10.03915998      -2.26612779       3.20501364      -0.25087094
O        4.91008173       0.44579521       2.64354116      -1.21704397       1.06455191      -0.90925510
O        4.50448994       0.56327396       5.41185219       0.48027680      -0.37297192      -0.17264485
O        7.39846442      10.73446804       5.10949648      -0.52401784       3.45882994      -0.43330610
O        5.05034463       6.99500859       1.84167713       0.37520919      -0.22726037      -0.35379479
O        9.87137430       5.57534008       5.72346024       1.55124951       0.07820804       0.28716945
O        6.78029918       6.08295103       4.04326112      -2.09841659      -1.69468312       0.74909414
O        3.44862111       3.35521474       8.59449874       4.38373996       1.62669401       1.94894345
O        4.26925908       7.11187655       8.57350299       1.70114851       3.13371571       0.25224448
O        2.91599622       1.85753393       0.50772624       1.08362370       1.72580366       2.08102437
O        3.28677234       0.89511735       8.05245744      -0.76314161       0.17813823      -1.35496394
O        7.09783336       9.28037940       1.56888263      -0.67732737       0.79538722       2.59268440
O        9.94596842      10.41982701       3.40615845       0.59200405      -1.70675269       1.21451175
O        6.00710344       5.85196774       6.71401861       1.50670652      -2.39328637       1.69321559
O        0.74171341       4.72334629       2.08247412       1.75441722       0.39615860      -0.07138730
O        1.14079260       3.41780144       7.71760684      -2.93015011       0.52069811       0.83206962
O        7.32817764       8.33911452      10.23806812      -1.76408950      -3.25707160      -1.75106853
O       10.05298901       9.23173892       6.39902803       2.67007366       1.39260800      -3.73035157
O       10.20762077       1.32178574       5.55445530      -2.07731491       1.60754249      -1.67407068
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.93856661 stress="0.06213190134449377 -0.010361479498877483 0.0017507591070698516 -0.010361479498877483 0.033531234904161204 0.017743888196174583 0.0017507591070698516 0.017743888196174583 0.04813924851898576" free_energy=-2686.93856661 pbc="T T T" config_type=melt 
Hf      11.03891050       8.98203991       4.21916497       1.35282085       8.89999269       4.34432807
Hf       7.93777064      10.98815817       2.80899417       2.15306667       1.11475514       0.95805802
Hf       8.26604588       2.76290428       0.63918575      -3.82343655       0.50248718       2.02204934
Hf       7.86903156      10.05913618      10.48017890      -0.52508485       2.29815719      -0.77089909
Hf       4.87696494       1.27777737       0.47772118       2.34884210       4.17825974       1.85029502
Hf       7.46791938       4.17272242       7.84756253       1.36210882      -2.79699523       2.40070395
Hf       1.79873296       9.79265112       1.37175322      -3.10659472       9.44769420      -0.06586103
Hf       5.03257914       8.92946841       8.85309177       2.69816212       4.19255663       3.35561877
Hf       6.47960847       5.07700992       2.41828973       0.30309060      -1.02560005      -1.48476154
Hf      10.41210160       3.61689463       9.31890794       1.94913293       2.42822547      -3.51526089
Hf       5.12170106       8.95431109       1.65127902       4.09521294      -1.85872044       0.45297700
Hf       0.55596541       1.09962228       4.41570613      -2.18495050       1.40750511       3.32062263
Hf       0.39114985       5.57451092       4.41856406       0.49050162      -2.26040751       2.84647601
Hf       9.33667366       7.69107584       6.45502815       4.16419736      -2.42752183       7.90974284
Hf       0.89726896       2.75354942       0.60413205       2.68437435      -1.75863401       1.73283698
Hf      10.23351554       5.62774653       1.60268597      -1.50982479      -3.01885774      -0.40984545
Hf       9.32642975       3.26151735       5.45311203       1.93901721       2.22831405       0.41647065
Hf       7.88830532       6.49943861      10.07332687       2.83790660       0.13798160       0.69012788
Hf       3.48734603      11.08825163       3.89061315      -3.09745576      -0.95347634       2.86812313
Hf       4.88912608       5.41299258       5.11452890      -2.38437928      -3.15864031      -0.85425081
Hf       3.46457099       3.08219720       3.34136605      -0.32911685       3.24987359      -0.37464485
Hf       3.14218333       6.50588545       1.51633934       1.68911745      -5.45641816      -1.35581218
Hf       2.68331128       2.76788006       7.05497972      -3.27081874       3.84866668       2.95064770
Hf      10.60673984       0.23432916       9.89398184       4.31443816      -0.72981007      -0.86722530
Hf       2.83215941       7.31551755       7.07907909      -6.60433275      -3.18750662      -2.18647705
Hf       0.29536649       7.53997346      10.11659515      -2.28930941      -2.62372045      -5.25440739
Hf       6.27844020       1.95113523       5.29504698       0.35879261      -0.44008372       0.79666314
Hf       7.74289781      10.34894198       6.98730417       1.66967721       0.42142106       1.34904537
Hf       4.37714649       5.22875786       8.82792009       1.71084100       4.04441106       4.31617005
Hf       6.36966075       7.54402833       5.90053469       3.24350327      -0.63355629       1.90631790
Hf       5.21067425       1.28910291       8.74733809       1.14112137       6.26313394      -2.88063625
Hf       1.99323569      10.76973545       7.30442782      -1.94429718      -0.28375372      -2.69970064
O        7.79949974       8.02122246       7.79840011       1.89859056       0.30475312      -4.97377077
O        1.36149866      10.49685587       3.33763807       0.09508350      -0.63691586      -1.38626397
O        9.52302278       3.29060983       7.59835590      -1.84774141       0.31152613      -1.73237517
O        4.49537122       7.41104688       4.95608998       1.86560755      -1.07872700       2.58443706
O        1.57832924       6.64694997       8.52750429       0.78281550       1.60538667       0.43600904
O        3.57674486       5.45709792      11.05520359      -0.56171636       2.87664641       1.55125302
O        4.23154483       0.38237057       9.99394102      -1.33475675      -2.93947139       3.66751898
O        8.73391636       1.37067570       1.93582625       0.29488779      -1.02281510      -0.11256461
O        4.73585876       3.27122277       5.62556059      -1.75877163       0.02598466      -2.41036043
O        9.45658704       4.95170545       3.26233363       1.64456061       0.74844039      -1.77658114
O        1.88233106       8.00181607       1.27636096      -0.46369019      -6.16517904      -1.12459378
O        0.36656664       0.29750056       1.18071689       1.73414042       2.78381933      -0.00344261
O        9.55693264      10.42483022       0.11617941      -1.87945711      -1.56855777       0.21442694
O        1.99992056       1.81122255       3.28818464       2.31096728       0.25618667       1.27730233
O        9.11982230      10.88047035       8.68179194      -2.53166033      -1.29452145       0.22024638
O        2.77560536       4.99943591       4.28283986      -1.67542982      -2.39222449      -0.28268641
O        5.95182307       3.21876190       1.44530458       0.09651661       0.00951911       1.77445295
O        9.92000723       7.66324761       8.80057004       3.27962948       0.07100397       1.71546692
O       10.18326026       3.34304826       0.99641919      -0.97003636       0.40928697      -1.36699539
O        3.70794835       5.27895626       7.04118401      -0.10718786       0.89020592      -2.91298578
O        2.19375340       1.23033682       5.97971983      -3.01905745      -0.17250013      -5.11334954
O        5.95604243       2.41906947      10.27049581      -2.94178258      -2.26898233      -1.10980810
O        7.88228523       4.91322468       0.85437178       0.58465309       1.28924471       0.29914124
O        9.55675204       7.00071434       0.10907824       2.24593092      -0.12091054       2.10587013
O        8.41092435       2.83520806       9.88109005       2.61324857      -0.93303575      -0.63508506
O        2.39052192       8.96171705       7.83123044       2.33208726       1.86882329       1.96589905
O        5.04160356       9.07140375      10.89424685      -2.16118404       0.38938868      -0.36672527
O        7.46550563       3.90854903       5.97926498       0.87051995      -2.14736111      -3.18264072
O        8.73952593       5.16105776       9.00700743       2.69118665       0.23020771      -0.55132428
O        4.62362603       4.80579078       3.18161501       1.72961310      -0.87927584      -1.21661338
O        0.53053637       5.11504384      10.38144376      -2.66705795      -0.25919309       0.38321992
O        7.01193636       0.45882906       0.33392669      -1.59246685      -0.91047426       0.62712439
O        3.53664785       9.46848694       2.65224613      -0.80979935      -1.11024055      -0.54368054
O        0.39967766       0.25999779       7.91250910      -0.77392417      -0.51241950       2.42308498
O        7.39613176       2.30892593       3.72989988      -0.85877662       0.02188404       2.29799414
O        6.59491551       2.10848208       7.28419537      -0.70211424       0.18560295       0.05493979
O        5.98811991       9.13116062       7.17234640      -1.32093744       1.42722049      -2.38343283
O        6.64125054       0.09145147       8.55956000       0.94972491      -4.64880449       0.12240734
O        1.57065581       6.96413626       5.48110088      -2.04684761      -1.15197989      -0.49372078
O       10.81915612       7.42094167       3.42892849       0.00544385      -6.74660868      -3.17155663
O        0.40254370       3.22384764       4.86141970       0.05691358       1.37071151      -1.84761105
O        6.42379340       5.58872971       9.31169458      -4.09384656      -2.20266416       0.37875131
O        1.37872344       9.64025195       5.48618017       0.96651119       1.79564399       1.00682560
O        0.94628576       9.91569723      10.65662746       0.33438894      -3.37036899      -2.06866020
O        8.16405372       7.90510003       5.13322109      -4.10158682       1.18522931      -3.02901493
O        0.78702400       1.95760118       9.93574907      -3.08416457       0.82069962       2.15381728
O        4.79347124       0.36742135       2.66784502       2.32950968       2.14500365      -3.27799081
O        4.55944897       0.47900175       5.41837889       1.30285853       0.26317712      -1.09907665
O        7.45155308      10.96020975       4.97854135      -0.62055818       0.03171292       1.99550727
O        5.17686680       6.87913007       1.93825333      -1.39630022       1.53148491      -1.09420474
O        9.94028577       5.22597335       5.69541452       2.21671986       2.96817230      -0.21629383
O        6.88600666       5.87380531       4.17791046      -3.26889530      -0.22533272       0.47167547
O        3.84600365       3.57540231       8.92860114      -0.66803915      -5.91049347      -1.38870860
O        4.29638777       7.41026436       8.40675552       0.69753065      -3.60088180       0.44822994
O        2.88878555       2.10675488       1.10923295       2.01794716       1.11866264      -0.18523209
O        3.14569915       1.13788779       7.94915682       3.08981676       0.47788459       2.10324584
O        7.01544641       9.26308853       1.83053019       0.34929003       1.61640539       0.95062305
O        9.75736905      10.34629309       3.39160310      -0.37558142      -0.76007217       0.58584115
O        6.55311796       5.71039073       7.01209109      -3.41448810       4.30763756      -3.47317225
O        0.89849199       4.72602706       1.80832008       1.68237772       1.83472996       1.71177508
O        0.96401838       3.42440600       8.05729704       2.34264206      -0.49246507      -1.89221123
O        7.09235464       8.28301231       9.94983768      -1.36388375       1.40367284       0.42906554
O       10.17227627       9.43416500       6.34430958      -2.43833387      -1.80941740      -1.73897693
O       10.09971869       1.56447655       5.67409067       0.00203642      -3.29379830      -1.56193365
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.85578456 stress="0.06122096080207639 -0.0030307768800017683 0.008589045939971814 -0.0030307768800017683 0.028762205097581713 0.0029060025028171976 0.008589045939971814 0.0029060025028171976 0.07043716431441266" free_energy=-2683.85578456 pbc="T T T" config_type=melt 
Hf      10.62889130       8.84323208       3.83304633      -1.87267979       7.64150392       2.98581232
Hf       7.65454452       0.08364076       3.08268593       0.09793262      -1.82243918      -1.40042638
Hf       8.05301992       2.37315941       0.68188911      -1.67038438       4.29642253      -3.25783271
Hf       7.49780237      10.03258574      10.65137533       2.12290429      -1.61033707      -1.75116098
Hf       4.30993245       1.58939487       0.76215900       6.67623450      -9.58707116      -5.43609949
Hf       7.39677988       4.72076138       7.85870735      -3.53543266      -4.84648986      -4.85945906
Hf       1.82780966      10.03398394       1.15782045      -0.50536904      -8.34606634      -1.41040435
Hf       5.08114553       8.88285991       8.78755884       2.67518941       4.56933608       0.91839345
Hf       6.33785196       4.87928649       2.30410998       1.87426768       3.56583533      -0.02846591
Hf      10.42061808       3.46169118       9.32898679       1.55653794      -2.02942945       0.19874763
Hf       5.18098431       8.89874026       1.56756385       1.33961145      -0.68047674       2.79953658
Hf       0.25060971       1.11492893       4.98244349       1.40130394       0.33296472      -1.38389533
Hf       0.49607059       5.48843953       4.54131649      -1.02314960      -0.71945316       0.22619203
Hf       9.97029039       7.44576724       6.80477176      -2.02601629       2.67028556      -0.58601835
Hf       1.23975189       2.64994668       0.77967469      -2.96040572       0.10386041      -3.11981235
Hf       0.04036848       5.76991379       1.43871024      -4.36531831      -1.79443765       0.49345940
Hf       9.21352458       3.10469711       5.34998691      -1.40062224       1.84652521       0.38397501
Hf       8.39848429       6.52267660      10.60444616       0.62450792       0.27231911       2.03430497
Hf       3.46659465      11.03116587       3.73110759       4.70700882      -2.07141208       4.52260867
Hf       4.49588282       5.11084680       5.53083122       0.72399284       1.22379102       0.11959312
Hf       3.32954401       3.53936238       3.18904008       0.67239997      -2.51588780       3.67804726
Hf       3.31058114       5.97284069       1.15333006       0.23357538       2.25337934      -0.88260996
Hf       2.59167809       3.24118150       7.11517955      -2.10125115       1.45393784       4.81705538
Hf      10.40853801      10.51993769       9.90905212       0.24675831      -0.02350092      -2.83499898
Hf       2.66259589       7.77156899       6.86157007      -1.92886240      -7.69412197      -1.66206252
Hf       0.25870211       7.27827058       9.76439548       0.42069167       3.14845756      -0.12603783
Hf       6.42354437       1.90888572       5.53633371      -3.08124364      -1.29798120      -0.55837523
Hf       8.37412312      10.66158446       6.53088096      -1.29518869      -1.10293063       3.68854253
Hf       4.33063518       5.40674978       9.02084946      -1.05105780      -0.81699647      -3.12987361
Hf       6.53354041       7.78779322       5.63828655      -0.24568294       0.58241392       0.13418742
Hf       5.32878612       1.35428485       8.70130829       1.63171825       2.74667548       0.34889811
Hf       2.08207004      10.99278040       7.17230652      -0.02280215       1.68734465       2.60007570
O        7.35388802       8.82956721       7.12950042      -0.24344478       0.37641319      -0.53441821
O        0.53251005      10.42706503       2.41617433      -0.86575467      -1.83797071       2.96594553
O        9.23540814       3.32880048       7.74464356       0.52062501       1.85737723      -0.36311529
O        2.96860892       7.01075875       5.06783110       0.39029850      -1.40649456       1.21886118
O        1.34935362       7.78147356       8.35034076      -0.92411679      -2.23294190       0.56649419
O        3.11832543       5.05081369      10.45143842       1.46279634       2.66183395       1.21965930
O        4.24366410       0.52618761       9.83773602      -6.15511462      -2.00378526       4.25860837
O        8.80651327       1.21578148       1.77342321       1.44395010      -1.94848831       1.12346574
O        5.00740646       3.38837474       4.47547788      -3.30414724      -0.49733469      -1.02737596
O       10.29399394       5.12667106       3.06428032       1.87483261      -0.02684431       0.40828894
O        2.38318294       7.69685513       0.84322518      -0.55123879      -3.82328406       0.75453197
O        2.33404484       0.63967881       1.09457775      -0.07649320       6.04373548      -1.71083440
O        9.55294009       9.74755656       0.37769313      -1.96982473       2.44986944      -2.90836375
O        2.41134039       1.47739483       3.82236935      -1.85152176       6.18547611      -3.17184629
O        8.58357362      10.69982410       8.71907312       2.61810714      -0.56141655       2.66109661
O        2.30778609       4.03588082       5.40464038      -0.10377434       1.07631669      -4.43944336
O        6.13861649       3.05936030       2.16924772      -0.89423272      -1.42576287      -1.83834371
O        9.58927992       8.19679742       8.77768770       3.09570666      -2.38179898       0.80208673
O       10.44489739       3.73994330       0.95912224       2.51067549      -1.61545968      -0.97569752
O        2.91500899       5.59924674       7.37096086       2.97487450      -1.71584971       0.82540096
O        0.93747727       1.67410282       6.62624146       0.98479754       0.73541115       0.32679611
O        5.68563091       2.20095343      10.57876043       2.73601565      -0.12790699       0.04811012
O        8.02666019       4.94311355       0.88415191      -1.70751843       0.71651905      -0.22961633
O        9.85171444       7.41744718       0.72386527       1.01239005      -4.59948101      -2.46068704
O        8.84192152       2.26341628       9.96729150      -0.26148091       0.59063450       2.99219797
O        3.25285325       9.46139865       6.81961035       2.15191788       4.44449208       2.97643256
O        4.74882364       8.54661189      10.82038515       0.30730505       2.57212789      -1.80812328
O        7.33919839       3.66583223       6.01945630       1.00266659       0.28373592       0.12940625
O        8.50407481       5.89837753       8.58537446       3.47439211       3.42363523       3.28600710
O        3.47968993       5.41828325       3.35819208       0.37297736      -1.00756146      -2.21592718
O        0.14999575       5.14561560      10.15329763      -1.93196521       4.16247210       1.25020484
O        6.86619430      10.90598825       1.08953299      -0.94081458       0.72734300      -0.65507924
O        3.42207268       9.18210088       2.58100411      -0.44370774       1.65509439      -1.17984260
O        0.63292152      10.29301727       8.38201759       1.19911227       2.50099793      -2.33237289
O        8.10155144       2.28933205       3.85279827      -1.46870850      -0.47818679       2.35439051
O        6.84040327       0.90300870       7.49739884      -0.07119298       1.56043560      -3.33776419
O        5.23250405       9.14417803       5.40134137       0.99205692      -2.60602205      -0.04239579
O        6.00086364      10.54763519       9.33866399       2.64964247      -1.94258424       0.36032985
O        0.70583687       7.83638205       6.05828851      -2.25284163      -1.97890474      -2.19744690
O       11.01342137       7.29123313       3.15340479       2.82722005      -4.35296927      -1.88185626
O       10.85322493       2.84208498       4.16436444       1.33379450      -1.80631355       1.38036004
O        6.13931381       4.31798009       9.22415435      -0.83305649       2.13596688       0.90494255
O        2.18462479      10.99761778       5.21071257      -5.06634268      -2.35723738       2.63822751
O        0.91846064       9.09151334      10.36083366      -1.04037737       1.51149281       3.58515009
O        8.49746214       7.04233251       5.38813258       2.45098727       1.49134688       1.40800407
O        0.34877327       1.80544460      10.13441274       0.46738342      -0.13377785       2.71241711
O        4.51277128       0.34633131       2.19679460       2.50352891      -0.16764666       0.31410159
O        4.87952197       0.59494557       5.12829585      -1.45872158       1.95740512      -1.63733291
O        7.16237885       0.07466787       5.03026780       1.69231407      -0.02461993      -0.08886462
O        5.26635182       6.60351485       1.28425332      -1.61550679      -1.99451408       1.17815591
O       10.23257496       4.97644028       5.74097704       1.68726193       1.55172128       0.26499561
O        5.98565318       5.55238111       4.09063325       0.58151037       1.63144765       0.60271347
O        5.01858705       3.72322201       7.04690342      -3.08838431       0.38333730      -0.04165989
O        4.12438684       7.38252810       8.76172061      -2.22139172      -4.09632679      -0.65251218
O        3.63468100       3.13733962       0.62371716      -6.77025190       8.29134824       3.53039141
O        3.46711925       1.64974254       7.69075106      -0.12863314      -2.58621901      -0.56504941
O        6.84064208       9.07921702       2.74019578      -2.73388163       0.31337121      -0.76158564
O        9.03261752       9.98062048       3.50237333       2.46462496      -0.66829253       0.38688270
O        5.90982269       6.27977109       6.99001959      -0.15284777      -0.63519303      -0.97307157
O        1.64574699       4.39399374       1.90688650       1.19755263       0.62094458      -0.52265230
O        1.55550911       3.77597900       8.93382828      -0.01040840      -2.34597351      -3.59425807
O        7.15427834       7.92512554      10.79423547       0.63018289       1.42187867      -0.86004832
O       10.07940616       9.58521484       6.03339374      -0.85026265      -0.96634722      -1.11809121
O        9.35242338       1.24998057       5.97649824       2.45729065      -0.41669285      -0.83087709
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.31987402 stress="0.03387716232739576 0.016967749084009102 0.0014447144153459366 0.016967749084009102 0.05534556859637832 -0.004371374902788746 0.0014447144153459366 -0.004371374902788746 0.058788024807757834" free_energy=-2686.31987402 pbc="T T T" config_type=melt 
Hf      10.54830930       8.82980269       3.81482876       1.79525065       1.30199718       0.64492351
Hf       7.63767218       0.05653017       3.08713022       1.51449909      -0.49240360      -3.93868594
Hf       8.00204522       2.39465310       0.63961705      -1.08483667       1.10228459       2.58801914
Hf       7.46864758      10.05389094      10.67837295       5.07750570      -0.40302023      -4.55768757
Hf       4.28445143       1.61630807       0.71324594       5.41219959      -0.76227300      -1.54642431
Hf       7.32309279       4.74606101       7.81675385       0.01643062       0.93292562       0.90057686
Hf       1.85873152       9.92799644       1.08202151      -1.54340383      -1.41565755       1.47517312
Hf       5.04121069       8.83101661       8.76434106       0.44572555       2.64806947       1.58436120
Hf       6.30353790       4.93083189       2.30366080      -1.23402748      -1.24272885       2.20073439
Hf      10.47494421       3.40910769       9.32230880       2.14730057      -1.12777019       2.84472608
Hf       5.17357657       8.87295168       1.54857610       0.12494950       1.01999583       3.75672405
Hf       0.22034152       1.14815624       5.04151514       4.78028168      -3.41103580      -1.78537623
Hf       0.52300967       5.52045602       4.57619625      -1.48983826      -0.69381678      -1.18694564
Hf      10.11039834       7.37637993       6.87649729      -7.95965476       1.43380757       0.93143291
Hf       1.28862974       2.65630788       0.78626937      -2.73821988      -1.37496016      -1.92074429
Hf       0.09383001       5.76334576       1.39660434      -2.75813270      -3.26131924       3.70203440
Hf       9.13332945       3.09243611       5.37065932       4.86678504       0.93119668      -2.41814342
Hf       8.46472732       6.48207409      10.68303217      -0.88552375       1.13344175       3.20098646
Hf       3.44423592      10.96005480       3.80015035       1.00793124       2.76812733       2.87365983
Hf       4.45415725       5.11338084       5.60781298       1.07534777       2.43913328      -4.37238855
Hf       3.26532341       3.56705522       3.13802828      -0.19549203      -1.72381501       2.53538387
Hf       3.33338172       5.90537840       1.11061260      -2.89121470      -0.33838642      -0.57633778
Hf       2.51883272       3.30655660       7.12715221      -2.30762411       0.02123789       2.98882311
Hf      10.38481252      10.47698097       9.83762872       3.18747868      -0.00631416       2.64170357
Hf       2.63577998       7.72733769       6.77852900       1.81506117       0.33933700       0.14403309
Hf       0.32306455       7.25761450       9.75198974       1.18763424       3.96398041       0.02308585
Hf       6.46217232       1.91249462       5.54973255      -5.12459976      -2.57717581      -2.86343037
Hf       8.45546809      10.73174862       6.56284881      -2.64808655      -2.89034205       2.11784467
Hf       4.36740498       5.43658123       8.96895262       2.62618518      -1.88084570       8.18229007
Hf       6.54151507       7.80143098       5.60308590      -0.84595296      -1.84608220      -3.60619125
Hf       5.28275344       1.44438589       8.68043151       0.79208367      -2.59673696       4.42939349
Hf       2.15898771      11.04671566       7.20601934      -0.61763675       1.55681196       4.18161114
O        7.29434120       8.77488375       6.97152712       1.13353509       3.65152833       2.21282380
O        0.61751246      10.32827679       2.62172280       0.35856979      -2.60672179       0.03999670
O        9.19476720       3.78200276       7.86994358      -1.16195520      -1.06719317      -1.05020327
O        2.59779237       6.90369473       5.16297234       0.62729257      -2.46401685      -1.38539817
O        1.40874772       7.73047331       8.20263791      -3.04744811      -1.95104172       3.92734361
O        2.97952849       4.91107673      10.39678973       2.77301766       3.40099335       1.12608914
O        4.18080083       0.39424737      10.01681869      -1.13316023       3.10250347       0.41212267
O        9.14507984       1.12811074       1.67902428      -3.31452944       1.06432778       0.51458254
O        5.10552914       3.59537528       3.92754023      -1.56308276      -1.25226398       2.21012574
O       10.21854688       5.19907191       3.14509302       1.76325239      -1.50842128      -0.27510292
O        2.16462471       7.63525976       0.91742054       0.29186784      -3.67147748       0.20689500
O        2.50544409       0.94621689       1.19347206      -2.67503151      -1.83551063      -0.75182513
O        9.42158676       9.79458869       0.34387569      -0.61056961       1.29517359      -2.16778957
O        2.13520213       1.56969202       3.82551518       1.71321559       1.30993219      -1.68091660
O        8.79187784      10.68158043       9.01089568      -3.01826826       1.20233589      -3.42870427
O        2.43671300       4.27048789       5.26362329      -0.06445769      -0.66486912      -0.24334563
O        5.93765126       3.14607214       1.66038308      -0.02701520       0.41780769       0.87136633
O        9.67087892       8.32436812       8.77594995       3.68209450      -2.80880962       0.82968435
O       10.64933334       3.68063450       0.81352846       0.28848926       0.69450094      -0.68031390
O        3.40582390       5.58778314       7.57784078      -7.23559581       1.20210335     -10.24545649
O        1.17914131       1.52686670       6.71683245      -2.64259346       5.15676864      -0.93118383
O        6.10463909       2.32276174      10.66522258      -1.32641126      -2.94433619      -3.19913235
O        7.87182540       4.74046666       1.14508205       0.91869787       1.83139477      -1.74675283
O        9.95976136       7.22471074       0.90271858      -0.64457105      -2.12123439      -3.52559571
O        8.96445724       2.46429799      10.20126867       0.40722597       0.60836801      -1.99727157
O        3.39110016       9.66018017       6.86770957       2.31593553      -3.83770189       2.71159132
O        4.60976478       8.69923021      10.81168007       1.54704388       1.61085208      -1.86051599
O        7.43114436       3.61966492       5.67735624      -3.85303636       3.79336306       4.53593598
O        8.50233595       5.95772398       8.84529050      -0.55174210       0.12344566      -0.54512396
O        3.60494108       5.44916280       3.25240896      -1.14752181       0.33164462      -2.33328884
O       11.08649678       5.20176923      10.05620494      -1.21454533       3.99108810       0.12831864
O        6.98541158      10.86225568       1.05503666      -1.54091500       1.94728537       3.83236073
O        3.25389990       9.32387861       2.45154048       1.50738117       0.74719109      -0.85618273
O        0.79119327      10.50210689       8.55287268       1.15206277       0.54301620      -2.36707273
O        7.76932018       2.12105886       3.99369118       0.82689205      -0.22744025      -0.67485861
O        6.89903352       0.90670724       7.43180448      -0.70686887       2.68959804      -1.89499669
O        5.07290107       8.92487428       5.11978114       0.16544562      -1.60079570       0.68071437
O        6.12196673      10.68080136       9.25553284      -0.61348314      -2.64214225      -1.15791765
O        0.54820634       7.67453494       6.08326037       2.66864302      -0.39564670      -4.11820983
O        0.22248535       7.06826682       3.22628571       1.46754733       2.42692201       0.32576008
O       10.88786310       2.65379439       4.16282296      -1.23935164       1.96472447       0.20515604
O        6.12344168       4.55796358       9.43617010       2.06740372       0.58901107      -2.49888245
O        1.94315291      10.91776297       5.28462292      -1.01854659      -2.84466253      -1.50278095
O        0.80393034       9.09453500      10.64473500      -0.18789839      -0.22576920       0.45658352
O        8.63448245       6.96828776       5.44600241       2.14139000       1.40730275       1.56365284
O        0.33446295       1.72088948      10.33660711       0.26432708       0.21029496      -0.41522211
O        4.90060890       0.26784582       2.01401739      -1.51415410      -0.06684880       1.43774355
O        4.73982055       0.74472295       5.06254499      -1.39525643       1.11604015      -0.96609250
O        6.99655896       0.16129130       4.89245275       2.44672215      -3.00117201       3.20711410
O        5.14067670       6.40703823       1.32356714       1.70111685       0.77578654      -0.18120680
O       10.28580968       4.65739127       5.80162383       2.33914491       2.49455446      -0.31183239
O        6.01217407       5.75402566       4.27376868      -0.06661925       1.36458752       1.42419177
O        4.75422916       3.89557060       7.13073234       1.43292515      -2.97166148      -0.21379306
O        3.91368453       7.31755509       8.98755884       1.10679649       2.49186942      -0.82528611
O        3.35637646       3.42877343       1.10356363       2.01745009      -2.86072563       0.06375658
O        3.32693877       1.68981667       7.73763924       2.99679604      -1.90106761       0.75255783
O        6.57559843       9.00821991       2.92173674      -0.57692798       0.51620045      -1.38473451
O        9.10579578       9.97362060       3.60684933      -0.89510053       0.43009578      -0.73529927
O        6.01217096       6.41848751       7.12664871      -0.27848391      -1.55563578      -0.30567463
O        1.55099229       4.22880841       1.87184291      -0.27608265       5.09158151       3.12942030
O        1.69541835       3.81058074       8.88542494      -1.35474515      -2.11371807      -4.20747050
O        7.41377885       8.15347004      10.81171905      -0.99736983      -3.89798616      -0.30209287
O        9.99966088       9.58905066       5.96131366      -0.01707207      -0.96929902      -0.15945648
O        9.44981320       1.13760456       5.82396112       0.23972259       0.86631314       1.14593092
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.52612478 stress="0.01625742078734994 0.01097882461998287 -0.016506203839621026 0.01097882461998287 0.050818114977452054 0.0017412850392280548 -0.016506203839621026 0.0017412850392280548 0.032616338586882475" free_energy=-2692.52645717 pbc="T T T" config_type=melt 
Hf      10.40595488       8.82227798       3.85233864      -8.07362661       2.69762332       4.69370164
Hf       8.31979632      11.09380966       2.29278611      -3.01060053       0.31367400       3.26974081
Hf       7.40416907       2.97502711       0.00506619       1.15060059      -0.35437335      -0.16262646
Hf       7.92921506      10.61633551      10.41816357      -1.79071608       1.08146554      -4.01252610
Hf       5.24683702       1.19135222       1.06784515      -2.32780749       1.58172420      -2.15165022
Hf       8.00721260       4.59342715       7.68966842      -1.07094103       2.10860213      -0.69066509
Hf       1.60880703       8.91526461       1.32740808       2.34967407       3.23428156       3.06143471
Hf       4.80895172       8.99966156       8.72170223      -1.76267916      -0.72081046       1.06782087
Hf       5.84079793       5.00247500       2.31155982       2.57387285       2.42158897       3.88163238
Hf      10.22892830       3.39350125       9.40816271      -0.72380747       0.08393953       2.41057846
Hf       5.60685252       8.78962837       1.07510083      -0.09327152      -2.30192187       2.83925142
Hf       0.11610644       0.72957469       5.21762881      -0.00883756       1.38838183       0.05720958
Hf       0.90441890       6.02970609       4.70847083      -0.42968690      -5.75481938       1.18703680
Hf      10.19967143       7.60940642       7.25890884      -1.52931894      -4.01616674       4.44056473
Hf       0.89993629       1.47915313       1.80121013      -2.25166786       1.41749444       0.77283809
Hf       9.84473989       4.74691639       2.07119912      -0.51721098      -2.97190116      -0.64934476
Hf       9.51468369       3.28474346       5.01553562      -1.02910686       4.59475184       0.30470728
Hf       8.14680228       6.78204415      10.52723103      -0.83792892      -0.98801303       2.84761035
Hf       3.43261103      10.38009643       4.05116525       0.90213395       3.11763392      -0.42105781
Hf       4.91740661       5.56921869       5.98286167      -6.21748968       2.91018354     -11.68779631
Hf       2.99501063       3.13767939       3.35734081       1.07934039      -2.27383648       0.48989997
Hf       3.24126558       5.28339122       0.57119942       0.33883661      -0.60186140       1.23180860
Hf       1.82519243       3.63336756       7.11550089       2.10937157      -1.35299964      -0.59488785
Hf      10.82036371      10.83591850       9.49554854       1.75965542      -0.15955390       0.50345884
Hf       2.84101123       8.15335042       6.36862177      -1.24962599      -1.91462301      -1.22991362
Hf       0.25771855       6.93428315      10.36985131      -2.01190194      -0.72140587      -0.15140978
Hf       5.79921597       2.05632811       5.31113193      -0.10984887       0.97971366      -1.77127368
Hf       8.25651619       0.06470466       6.52796272       0.83453979      -0.70575883      -1.13396934
Hf       4.93100950       5.43459068       8.76735361      -1.85270466       0.16952820       6.36020305
Hf       6.57670395       8.46316152       4.91181748      -0.16240112      -0.71330841      -3.93257448
Hf       5.52160453       1.82921630       8.81056180      -3.16745033       1.78723667       1.24226029
Hf       3.16795392       0.24704268       7.45538236      -2.46457249       3.03041757       0.55915949
O        6.83418769       9.57156496       6.57358366       1.63198259       0.21001061      -0.21395430
O        0.64610277       8.12850752       2.93132342       4.21714656      -1.65346301      -1.35216596
O        8.82688133       2.97052739       8.23065274       1.17710260      -0.69294619       1.21316246
O        2.98204720       6.11698385       5.50403553      -2.91565297       1.77456087      -1.26442664
O        0.39615650       6.55835021       8.51182666       0.74442218       1.84940964      -1.14145776
O        4.20388776       4.15882252      10.54861142      -0.38283317       2.07076630      -2.81940443
O        4.52035807       0.85419417      10.22355099      -0.51990296       2.29918356       5.29664980
O        7.55597943       1.58986682       1.80294388       0.11966360      -0.09070271      -1.56662277
O        6.07373945       3.99830430       4.26237272      -2.01817587      -1.24512443      -0.37126593
O        8.86172510       3.38677128       3.08822874      -1.17689503       4.37014997      -0.52006997
O        1.24788894       5.70898431       0.51464114       0.62366561       1.30164032      -1.02392981
O        0.82981500      10.62663173       1.65959068       1.25199693      -2.10544094      -1.59480060
O        9.37569525      11.07975903       0.27029234       0.86799601      -0.44463217       3.18877040
O        1.37287163       1.07381804       3.69339622       4.07865439      -0.95023927       0.12128640
O        9.03593307       0.08475039       8.58525861      -2.78512482      -1.54008544      -1.28058617
O        3.75825072       2.95118465       5.30145262       0.68585516       0.07066122      -0.91103323
O        5.95000656       3.25431743       1.21078904      -0.65200968      -0.18680766       0.02952816
O       10.52458991       8.96504505       9.10750665      -2.39358888      -3.28196787      -3.17701480
O       10.94971493       3.10488660       1.75168805      -0.55999098       2.15255220      -1.79296594
O        3.15270003       5.23601287       7.69606983       3.42519831      -0.89343147       0.57388968
O        0.95561286       1.85931277       6.52104315       0.94282112       0.00184232      -0.16059558
O        6.87905166       1.13952402      10.20302264       1.93235512       1.81418935       0.54897608
O        7.12526462       6.19739413       1.26116994       0.76956559      -0.35659332      -1.83098964
O        9.75344992       6.80025106       0.58018608       0.99009300      -1.30246278      -1.01687834
O        8.95159011       4.19894208       0.02428286       0.72152369      -0.10475870      -0.20248577
O        2.90189616       9.29453733       7.90110514       3.40975060       0.15891811       2.59957631
O        4.59342581       9.31108578      10.78918938      -0.49170340       0.84299248      -4.03662007
O        5.99981366       4.88158394       7.11448423       2.72563858      -1.96234785       5.64127696
O        9.30801348       5.76726612       6.50965807       0.94965629       2.73315851      -2.27956907
O        3.97980983       4.50973718       2.37798512      -2.08968893       0.44111720      -1.25572159
O        9.25366036       5.85398162       8.55418591       0.99100428       2.15471575       5.86065637
O        6.22485749      10.71194326       0.89949555       3.61458901      -2.35845484       0.23360175
O        3.47593185       9.69969848       1.97688605      -0.24870987      -1.76002563       1.77819480
O        1.33310339       0.20661700       8.75412948       2.00177891      -0.60870051      -1.21348035
O        7.83934750       3.81044101       5.99221598       1.23028891      -0.88135115      -2.83818722
O        6.49609406       2.25742773       7.05529517      -0.81080531      -2.89709409      -0.11124795
O        3.78807806       8.59813530       4.75745897       0.08710482       1.77936774      -1.01285550
O        4.98031975       0.05345220       8.24373014       0.52876758      -5.14734154      -1.31849265
O        0.59911484       7.82455968       6.19668903       3.26936900      -1.14003633      -4.37238035
O       10.18948251       5.92938925       3.69357116       2.95270635       0.04254230      -0.03652115
O       10.54839405       2.22137559       3.91813382       2.44150897      -3.41294092       1.05159326
O        6.98049745       5.95864878       9.27554036      -3.19812720       0.61864760      -1.18884209
O        1.99359445      10.45713073       6.00588018       0.74328470      -0.79534847      -3.68675844
O        0.29776225       8.69998840       0.06738343       1.19255373       0.18061794      -0.74890875
O        8.25708833       7.80466112       4.40287165       2.11429845       2.02933874       0.55757527
O       10.52440620       1.60666586       9.87706306       0.28860906       2.35793115       1.62570840
O        4.30490303       0.85078487       2.72225590      -0.35277139       0.50701389       2.29512857
O        4.73508225       0.14430965       5.86445767      -1.95291235       0.97002182      -3.43071577
O        7.58032683       0.59847084       4.44032322      -1.28289327      -0.37562326       1.21460722
O        4.51161644       6.71356787       0.66886448      -0.14289514       0.20142869       2.36367479
O        0.48311593       4.40206548       5.89802376      -0.26878279       2.51305136      -1.64297421
O        5.61668334       6.49843872       3.68083310       0.16489906       1.00380647       2.65128778
O        6.46050276       3.58912882       9.54841083      -0.47416359      -0.00743967      -1.01326016
O        4.25282914       7.34006677       9.51601124       0.85899099      -2.44144788      -3.02519847
O        2.39594200       2.44304977       1.27935740       1.93940907       0.48687807       1.63630912
O        3.58284270       2.25433621       8.10869082      -0.17078656      -0.59489008      -1.50492146
O        6.54810008       9.33637831       2.98267866      -0.02905689       0.07207598       0.92713723
O       10.03629016      10.74681868       3.22661393      -0.01368014      -2.90488509       0.72056020
O        4.80818675       7.58316532       6.90073906       0.90176189      -1.08450678      -0.15391707
O        1.64312398       4.26732662       3.72777704      -1.43725603       3.21407537       0.03597734
O        0.62506971       3.94849465       8.46857603       0.88695702       0.06157124       1.08075404
O        7.61516227       8.78198737      10.89881188      -1.56459666      -2.72114581      -0.15832592
O       10.03408135       9.87798042       5.85709613      -0.80354861       0.66058497      -0.49865134
O        9.34088713       1.57288484       5.90858866       0.85876047      -2.36947326       1.89109293
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.27876033 stress="0.07351545012009203 0.006513589709472311 -0.002664227672894527 0.006513589709472311 0.06257162285887226 0.006323473016939432 -0.002664227672894527 0.006323473016939432 0.04299488008107627" free_energy=-2691.27876033 pbc="T T T" config_type=melt 
Hf       1.18759114       8.49887411       4.82533934       3.29368156      -2.24741983      -0.84854315
Hf       7.89258678      10.96343134       2.92434120      -0.00073923      -1.52088854      11.08748960
Hf       9.52945785       2.24337200       1.74696075       4.08883046       1.79197000      -1.90166361
Hf       6.36687957      10.69407080       0.67993743      -0.87183034       1.16532161      -5.93747412
Hf       3.75572790       9.51606300       1.88108615       2.39099922       0.44999696       1.71287573
Hf       6.81559303       4.28212855       5.87696126      -5.07892682       4.22739118       9.15348250
Hf      10.31373377       8.45725238       2.11666867      -0.86276785      -2.80516262       0.34938227
Hf       6.76985291       4.74192218      11.07874637       4.76608264       2.50133019      -0.66882704
Hf       6.74009521       7.66665025       2.12475618       2.06524077      -0.88391288      -3.60475656
Hf       6.35193913       2.03221863       8.89605538      -2.62212604      -1.52167530      -2.91547184
Hf       7.33368746       8.48183348       4.91616714      -1.46252060       0.34164272       3.78517862
Hf      10.59832321       0.93243762      10.09162752       7.62487340       1.37757606       0.99559635
Hf       0.82350456       4.97273496       3.62980097       1.05104699       0.78459141       0.32517171
Hf       9.06093425      10.71910641       7.49245638      -0.53245152      -0.22702472      -2.40885338
Hf       0.85264713       0.73011851       3.77722592       2.01612349      -2.10782164       1.30410484
Hf       1.10819130       4.56627780      11.10008034      -2.98964361      -1.41307889      -0.62369522
Hf       9.87325378       2.90405733       5.54730914       4.97476869      -2.71500483       0.39663391
Hf       9.60962088       7.02620336       6.77735939      -0.05333234       1.87494457       4.32692570
Hf       4.24635209       1.62045690       4.59450723      -2.81441435      -0.75541384       3.71055279
Hf       4.25271729       6.49695411       4.38993898      -3.09884777       1.39049232       0.28341263
Hf       2.98372119       3.57810640       2.01318845       1.98857108      -0.30694969       1.28026066
Hf       1.85414617       8.07805031       0.18751462       0.78488578       0.31914124      -2.49286849
Hf       2.09209979       6.88087516       8.13337711      -3.06309442      -2.98519152      -0.67153903
Hf       1.24923516      10.58066601       7.42437652       0.86047441       1.74887371       0.33760044
Hf       6.50281226       7.25019654       8.18116776       2.08035352      -1.67877097       0.06255550
Hf       4.41124962       5.02066568       9.65343209      -0.97265324      -1.69402241      -2.99658840
Hf       6.30985290       3.85381748       2.62304991      -0.34894509      -0.45976142       1.87713686
Hf       5.51886589      10.36157675       6.76157679       1.54602691       4.18316247       4.20551394
Hf       2.50544442       3.09162549       7.69777160      -1.42013192      -0.24604042      -2.46871860
Hf       9.11702524       8.85755328      10.09408525      -2.90326615      -5.98203444      -0.07335763
Hf       3.18586592       0.44717686      10.16061118      -0.57078890       0.40171768       2.31526895
Hf       9.58825426       3.99725609       9.27456802       3.03593027       0.71647775      -1.90840684
O        2.01764295       6.22691269       4.79007371       0.14728625       0.19447024       0.12783869
O       10.78194114       8.44213823       0.14384692       4.75649814       0.05211087       1.52131088
O        7.49519768       3.77486826       4.29378531       0.44752663      -1.94885186      -4.85166395
O        2.40110105       8.24139570       9.32777664      -1.31528570       0.84112145       0.96713054
O        2.41334606       6.04257833      10.40459578      -1.13490380       1.80929959       0.96177581
O        6.72417510       1.12414851      10.69899304       0.11407087      -0.38789598       0.44321355
O        2.17585051       8.55576583       2.39179805      -0.11026883      -0.77920750      -4.93044948
O        9.93858956       1.36554830       3.57116473      -0.46060727       1.15308609      -1.42115769
O        4.20098151       5.26124820       2.91682616       2.11075550      -2.06943103      -0.61943278
O        2.85921846       0.34604751       3.71542606      -0.55554952       1.68155338      -1.32296046
O       10.09674591       5.29088205      10.57702646       1.82266918      -1.11588254       0.03267705
O        9.42303006      10.71284562       9.93860134      -3.09791693      -1.24945321      -2.07822638
O        1.27652790      11.10207856      10.79437764       1.20853481      -0.18821607      -3.79633036
O        4.69702933       0.48238839       8.96458820       1.81997753      -0.97370766       0.26017853
O        9.60226279       0.05804278       5.62925680      -0.89851149       0.10446254       1.98261243
O        6.12501838       7.24403394       4.00512001       1.76808362       0.66199749       0.33320093
O       10.23521041       4.20845945       4.19914823      -0.63328465       0.29409389       1.28589234
O        0.81157967       2.71221426       6.36453469      -2.54239878       0.13802935      -2.70341362
O       10.83540889       0.91827081       0.96396973      -2.82036595       2.13866174       2.46413793
O        1.86497332       8.28931065       6.85250788      -1.26385262       1.88614306      -1.96579288
O        1.56708079       3.11923435       3.32733886       1.89398811      -1.96488055      -0.02219288
O        7.04469550       9.10869237      10.25241831      -0.43923592       2.44444788       1.02288067
O        7.78553253       9.24727461       6.95522136      -0.07926873      -1.21338485      -1.49926883
O        8.60701199       7.78523763       0.65868944      -0.00123295       1.10240822       3.20568404
O        7.64930939       4.06674392       9.21623101      -2.48480930      -0.67681288       3.38313312
O        5.39122243       8.43957120       6.59014467      -0.15650651      -4.04423962       4.27774565
O        5.09733033       7.76950101       1.28360998      -3.41731950       1.67510425       0.00634962
O        4.21311678       3.12903462       8.85875388       1.79523642      -1.27027366       1.81717494
O        9.36880878       3.55976921       7.18878500      -1.65945750       1.17559182       0.04185756
O        7.22597732       5.80236736       1.97715652      -2.07723687      -3.99398014      -1.36286760
O        2.92786713       5.01513376       8.40965844      -1.57368429       2.26486815      -3.11504609
O        5.10506552       3.87670826       0.31029571       0.55472254       1.01390621       0.22131594
O        5.07408801       5.33840568       5.64788256       1.97863368      -1.16929195      -0.67366185
O        2.44604332       1.19089692       8.07884582      -1.21640501      -3.89996799       0.89468303
O        1.55789786      10.69141902       5.51494876      -2.33947632      -0.74409932       1.32964696
O        3.61684231       3.00311159       5.71734928      -1.83984314       0.41724143      -0.36293730
O        9.33932310       2.29939634      10.25627713      -1.23705007       2.18196329       0.99326146
O       10.98321838       0.71771256       7.95663732      -1.49390695      -2.13917000       0.46238528
O        0.23824896       6.64293742       3.02212733      -2.95348823       5.08705422      -3.23807743
O        6.00474900       9.92474753       5.05793664       3.51468620       1.35717133      -4.78459107
O        4.10860346       0.36043892       0.94199942       2.57280280      -0.96502492       0.51101767
O        5.68358537       5.05584112       8.00631590      -0.38138526       4.14409297       2.53019445
O        0.54088846       9.81188334       3.35696971      -2.88267622       1.08237460      -0.17361982
O       10.21376604       8.86229147       8.04577734       0.57511295       2.20723140      -1.06813890
O       10.31385085       7.76355734       5.09324548       0.98811855       0.92560352       1.20247897
O        8.71003370      10.65476219       1.45830434       1.22915087      -1.14267161      -5.64547221
O        4.79348068       1.10754074       6.41412252       0.82164508      -4.37597415      -1.66077662
O        7.50711502       6.48558003       6.55848083       1.42743979      -0.14055908      -1.56165960
O        6.97740215       1.33622335       2.49066149      -0.96514991       0.85925876      -0.67821695
O        8.55605795       8.61295933       3.18772963      -1.38463183       0.78737833       1.59502098
O        2.18753048       5.32531818       1.64421372      -2.21471326      -1.33168832      -0.05766891
O        5.79697561       6.41254028      10.28918167       1.01647743      -1.40057506      -1.00868081
O        4.69501889       2.49511122       2.95531838       1.34136283       3.22266652      -2.07377642
O        3.66468118       8.54495778       4.42848218      -1.55743915      -1.13205971      -0.79883176
O        6.43262333       2.81964438       7.04243048       1.20255692       1.13307503      -0.95769021
O        0.74093533       3.39967707       8.94746660      -0.35442588       0.69264625       2.28584222
O        0.00369265       3.60225398       1.51475998      -3.08932525      -0.05500935      -0.12712671
O        7.18021232       0.55920521       7.65174946       0.96448509      -0.84667545       1.41540765
O        8.59760936       7.28119915       8.81427533      -2.87462968      -0.32568931      -0.96512808
O        7.68626834       3.34848377       1.36104659       0.37106533       0.86939050      -1.06507597
O        2.19127790       2.93356222       0.34815037       1.27597604       0.45715884      -0.59001346
O        6.02970542       9.56902537       2.54895907       1.74118978       4.17601659      -1.33375167
O       10.87916857       5.97779836       7.66688494       1.75842528       0.66949529      -0.05864592
O        3.29845242       9.62200040      10.90412943      -0.61364399      -3.08095727       3.00791667
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.85621445 stress="0.029826955486429725 0.0019643253803245113 0.012606784569053675 0.0019643253803245113 0.06831766057436657 0.030051283638104127 0.012606784569053675 0.030051283638104127 0.04018967856855149" free_energy=-2684.85621445 pbc="T T T" config_type=melt 
Hf       1.21442438       8.34379795       4.75530836      -5.14119320       2.69226223       0.93723123
Hf       7.96962530      11.01131774       3.32917824       0.26264773      -2.75927892      -0.59277883
Hf       9.91244954       2.17327704       1.48304661      -0.78588197       2.70109358       2.07277147
Hf       6.17025911      11.00056223       0.49003794       5.51881840      -0.09928788      -2.59807796
Hf       3.98351703       9.68405195       2.01654521      -1.69562186       2.00730308       0.46162323
Hf       6.75612328       4.32704361       5.99630561       0.16423418       4.12877820       0.87369995
Hf      10.18911852       8.72603989       2.03942721      -2.16884827       4.21829080       0.36141552
Hf       6.83080426       4.81874055       0.03531628      -0.78058526       0.10886066      -2.01021895
Hf       6.83660199       7.45803758       1.93560422      -1.67313489       2.97410815       1.30213027
Hf       6.20081598       2.00910715       8.92395381      -2.53728317      -1.27691186      -3.26101596
Hf       7.31222221       8.46304389       5.04188580       4.80051693      -2.18198645      -2.33964151
Hf      10.96643011       0.98947474      10.00401742      -0.58369926      -3.02391078      -4.36719190
Hf       1.12419727       4.77178539       4.07931216      -3.71279492      -3.11527855       2.84663378
Hf       8.85264059      10.84235001       7.42915736       1.14459294      -1.43326023      -0.69478944
Hf       0.80303786       0.71475033       3.77050994       2.45119583       0.86063224      -2.55161863
Hf       0.93129434       4.47949320       0.07720713       0.38457093      -2.80808978       2.09696733
Hf       9.88052068       2.80687200       5.38492265       0.22673762       4.45670499       2.68360123
Hf       9.63584865       7.13427804       6.89494811      -5.24918803       2.25106717      -1.40477781
Hf       4.26718900       1.60879792       4.62521961      -3.26551810      -3.33297227       1.09569897
Hf       4.32158033       6.52458707       4.19178170       0.17887205      -4.36732566      -1.13210811
Hf       3.17822137       3.51386814       2.12657135       1.73246554       0.19395443       0.10701985
Hf       1.77605911       7.92890061       0.24506934      -1.06591692       3.93662467      -3.18125281
Hf       1.75034861       6.84083668       7.88552137       3.85131394       1.72816697      -0.62932239
Hf       1.31691537      10.77747064       7.40381419       0.78550466       0.92903546      -3.59570014
Hf       6.27495781       6.99250876       8.39450874       1.23914801       1.87996371       2.25853127
Hf       4.26308348       5.12751400       9.68760698      -4.56137971       0.52049675      -5.58494997
Hf       6.47413320       3.70101767       2.71383583      -0.62624965      -0.67517836       5.22920696
Hf       5.69380017      10.04254840       6.69189591      -4.37898263       3.57843551       2.37316149
Hf       2.45925001       3.23962169       7.32406524       0.21203254      -2.79285060       0.90470125
Hf       8.83132440       9.03496251      10.15478680       1.84891684      -0.74718841      -0.78764720
Hf       3.24765544       0.29163430      10.21838627       1.45066550       3.00789729      -1.26818178
Hf       9.74384403       4.06660019       9.38228560       0.86552150      -0.78548374      -4.17290849
O        2.22731782       5.80390118       5.18457799       1.60502876       2.22451513       0.07039944
O       11.01700783       9.04678044      10.77922561       1.45699051      -3.51400292       3.41044325
O        7.61076663       3.20042948       4.74037047       0.87637555      -0.29425961      -3.74807000
O        2.66524045       7.95968696       9.20170065      -2.78702270      -1.15651343       1.53162767
O        1.91857459       6.06515288      10.49921330       1.46989621      -0.95729367       1.82030196
O        7.12230350       1.57834812      10.49426007      -0.71296575      -0.21462453       1.04390383
O        2.12357646       9.40819692       1.87039362      -0.10254511      -2.02839675      -1.70096907
O        9.89353654       1.83897159       3.63293559       0.10319222      -1.30664050      -1.46329694
O        4.70712050       4.99280646       2.82805590      -2.12514059       1.24285258      -0.28573449
O        2.84791802       0.25202301       3.81586786       0.54687592       0.54655199      -1.73640012
O       10.66241963       5.46350088      10.28306982      -1.41977945      -0.71465540       0.35083226
O        9.04777788      10.94168796       9.71829958       1.65780150       1.31404141      -2.11673056
O        1.12143264      10.67148026       9.19391004       2.29791419      -0.38013387       5.47754670
O        5.02145242      10.90978042       9.65853649       2.34247455       4.18389565      -3.08443974
O        8.80871908      10.63916964       5.35361470      -0.61351925       2.08738681       1.00862616
O        6.26477278       7.01899211       4.04243840      -0.42349673       1.76192714      -0.30585799
O       10.60347237       5.28242555       5.07875356      -0.71504463      -2.24160944      -1.16992096
O        0.74203452       3.06929319       5.57609005      -2.13634803      -1.09066287       0.29213207
O       10.98766733       0.71136246       0.73390813       1.64493508       0.52147034       2.80312674
O        1.41226243       8.73826524       6.67900101       1.53970397      -0.89943545       0.88905476
O        1.96001271       2.70597002       3.27885199      -0.86751217      -1.16240565       1.33140597
O        7.01679707       9.07033722      10.27562121      -2.32618112       1.34252259       0.13896649
O        7.50506349       9.08285558       6.97469406      -2.70658230      -1.04339432      -0.73189039
O        8.27295302       7.33917329       0.75864840       2.36519000       1.13691438      -0.30934820
O        7.89521923       4.28848331       9.66804675       0.03357511      -0.85390131      -0.89095843
O        4.37141663       8.65708699       7.54891080       4.80819540      -0.18378569      -1.99212684
O        4.82372777       8.03909214       2.06232110      -1.64551453      -2.94144779       0.00855570
O        3.82723949       3.09202469       8.80636354       2.85684053       0.96849020       1.50021029
O        9.00376441       3.27496862       7.20847952       1.71303722       0.13415628      -0.07042880
O        6.66666236       5.46170360       1.71754005      -0.09266218       3.45024273       3.73827552
O        2.86170474       5.08717085       7.75942705      -1.52366007       3.43935312       1.57538723
O        4.84312461       4.22237490       0.02802517       3.62235940      -1.99543237       2.44945045
O        5.03596567       4.76379363       5.20104958       0.93202126       2.08545758       0.14750353
O        2.55054343       1.30058573       8.00614962      -1.29648249      -2.78618853      -0.86878800
O        0.59179974      10.74206639       5.14429282       1.87689996      -1.12487863       6.78871437
O        3.20632984       2.77409087       5.57855623       0.28402199       0.80645627       1.59356022
O       10.26694312       2.65871474      10.69718142      -4.60760420       2.82223709       1.29321584
O       10.74770905       0.64631003       7.80554927      -2.22199475       0.74866434      -1.95213534
O        0.27731410       7.41207031       2.45583949       1.80220960      -0.53847534       0.05753406
O        6.39383143      10.14394921       4.60443612      -0.70572581      -1.29491839       1.43404550
O        4.58412160       0.80159979       0.70248766      -2.78753175      -0.55635760       2.03118458
O        5.46218088       5.13234116       7.96969372       1.64824827       4.74364917       3.00670511
O       10.78072888      10.25041199       3.27887420      -0.41991868      -2.08034727      -4.26602423
O        9.66695290       9.04375468       7.88166044       0.08241223       0.63189198       0.95110567
O       10.44414942       7.92153919       5.43295934       0.75632965       0.52567953      -1.75722157
O        8.84432971      10.63053131       1.05776997      -1.42795371      -0.60604823       3.04290269
O        4.31233087       0.09543225       5.81832212       2.29800676      -1.45620428       2.41333635
O        8.01923102       6.36755413       5.76990957      -1.27722351       0.55346390       2.23810579
O        6.55751393       1.00485358       2.63997791       2.53838109      -0.03768867      -0.77273453
O        8.60370321       8.80019050       3.51468843      -1.62344014      -1.24916011      -1.40821609
O        1.67788056       4.89908297       2.27363808       4.34260868       2.59190182      -4.42812851
O        5.40515121       6.74108021      10.49536148       1.71698857      -2.45646896      -3.35190788
O        4.96485238       2.56398026       3.16520151      -1.00382464       1.83830872      -2.83757047
O        2.92472774       8.06057683       4.21958983       4.65391624      -0.77065573      -1.22303925
O        6.14458404       3.08898060       7.12097694      -0.40167446      -3.44851056       2.71485843
O        0.86033689       3.02513621       9.44727682       0.47022342       1.70015025      -1.16494534
O       10.90067536       3.95017264       2.01173527      -2.78946281      -3.76932607      -3.19382226
O        6.89733675       0.70212800       7.57973714       0.45624041      -2.28834887       0.47945360
O        8.27565944       7.00357927       8.84875989      -2.58957305      -0.25680136      -0.97406485
O        7.84469871       3.59735573       1.38617373       1.51764812      -2.52416384      -1.67515262
O        2.79199143       2.63643398       0.50767470      -2.01658173       0.70720242      -0.95589181
O        6.49188114       9.61282192       2.04173444      -0.23516929       1.15476795      -1.15489189
O       11.04632735       6.37971161       7.67607975       2.98195248      -3.25205709       3.28217651
O        3.70366978       9.72198135      10.75206826      -2.58783652      -4.56362866       5.24384651
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.88660671 stress="0.05757186098118353 0.01019323732975545 -0.01808506151184003 0.01019323732975545 0.035309071481615266 0.0005428988032328677 -0.01808506151184003 0.0005428988032328677 0.023929877413175645" free_energy=-2689.88660671 pbc="T T T" config_type=melt 
Hf       1.14436218       8.52994747       4.40827673       1.08596455      -1.02019404      -3.32036150
Hf       8.27025448      10.99621913       3.94101771       0.96131040      -0.70790424       2.30019577
Hf       9.69386144       2.15423308       1.55616178       0.03240059      -6.59399471      -0.18144839
Hf       6.65378268       0.26341098       0.23799693      -8.09993935       1.29095986      -3.82445814
Hf       3.71007697       9.72386594       2.29646132       1.96301263      -2.63026119       1.37053640
Hf       6.84956787       4.69131768       6.56713571       0.27284329       4.48146317      -0.83464873
Hf      10.06440008       9.07222392       1.91769821      -1.73817088      -4.30161906       0.81515854
Hf       7.39204402       4.52044060       0.23532627      -2.55421872       0.81625085      -0.76661751
Hf       6.42838141       7.88575051       1.90888161       1.58873939       2.49031478      -0.82563773
Hf       5.76011485       2.05152383       8.26918750      -1.26121136      -4.24760131       9.17568427
Hf       7.83762252       7.57081202       4.83988325      -3.06810342       2.06307853      -0.63369491
Hf       0.09492164       1.05278119       9.75096531      -0.15176694      -0.07893487      -1.00171542
Hf       1.42636293       4.14178112       4.55298647       0.44353233       0.62526866       0.67394694
Hf       8.87605586      10.80949491       7.27496991       0.27603969      -1.25045383      -2.44258216
Hf       1.07425478       0.76607702       3.27260930      -1.84092267       0.34187394       0.66855300
Hf       0.92020528       4.21901624       0.68187379      -1.15921022       1.46810348      -1.08588361
Hf       9.54384625       3.04814650       5.32420222       4.89829131      -3.02696868       1.92777316
Hf       9.15157456       7.40770344       7.54975319       2.78954701       1.21366823       1.03012903
Hf       3.88526483       1.31063725       4.74312522      -2.58486425       2.10041116       2.31554289
Hf       4.43613373       6.24237395       3.52932108      -0.21230343       3.81275291       2.15841399
Hf       3.48105747       3.18510839       1.82188143       5.62661099      -3.53590359       0.20106411
Hf       1.51890437       7.99866479       0.21358189       3.13423573      -0.25143721      -4.32154256
Hf       1.49734493       7.06462438       7.31611468       0.83523357      -2.78534954      -0.28559123
Hf       1.47203818      10.71098125       7.03129154       1.93673255       5.76794384       2.80909728
Hf       6.23812537       7.52558861       8.87280173      -4.40463012      -1.29275309       0.50719338
Hf       3.58866764       5.21794981       9.40288925       2.74561802       1.23788888      -0.22234025
Hf       6.86576355       3.32555701       3.12715259      -3.76973774      -1.11364234      -3.32879686
Hf       5.55105588       9.95783711       7.15829566       1.23947829      -0.50787370       3.07455821
Hf       2.31639198       3.01520731       7.47434889       2.73708237       1.62949380      -3.82869813
Hf       8.71712155       9.15490411      10.07581192       1.21802753       2.09357993       5.74372201
Hf       3.31680339      11.06859711      10.76703225       0.15469143       0.52121314      -6.28132101
Hf      10.03495672       4.21823495       8.61952280       0.14021102      -0.56687402       2.64510627
O        1.77209288       6.08317106       5.04298532       0.32355521       0.97220292      -0.18904961
O       10.78670432       8.63338993       0.07418082      -0.63023492       0.11321100       1.10484462
O        7.80900711       3.29054529       4.64074552      -0.58368125       1.49583123       2.59915427
O        1.70156229       7.61314784       9.05285874      -1.21405589       0.29723727      -0.27258974
O        1.98078119       6.05460541      11.01790098       2.30918249      -1.76575475       1.24462634
O        6.89172541       1.72002199       9.95285412      -0.12078117       0.90082714      -0.59940100
O        1.98184317       9.59943429       1.37691172      -0.95880795       0.57307054       2.33723946
O       10.10370547       1.95915455       3.55971256       0.82278678      -3.77433037       1.09521058
O        4.62445819       4.73116733       2.56139957       1.19820004       0.37990638       0.63223874
O        3.10163003       0.36528696       3.08315566       0.92123912      -1.38748751       0.62616430
O       11.04600212       5.13142658      10.45895812      -2.29790296      -1.85588619      -1.66454965
O       10.02388199      10.76997404       9.94510105      -1.19435479       0.85499144       0.54309794
O        1.83852785       0.14334720       9.28250458      -0.47447275       0.34952411       0.43419360
O        4.64456746       0.50590951       9.24981442      -1.15816122      -1.52793597      -0.36673502
O        9.52570488       0.77517220       5.86905702      -2.86106707       0.19084682      -1.84504698
O        5.90295166       7.96121789       3.99046026       1.99606556      -1.57555270      -0.88071876
O       10.59380850       4.22523416       4.39617956       1.33304969       2.52327761      -0.53839509
O        0.28308605       3.00125299       6.47537534       1.13008624       1.34224814      -0.07836270
O        0.26870631       0.80175396       1.47266442       0.09940733       0.89128402      -1.82430755
O        1.65678562       9.10110258       6.12879756      -0.56830338      -6.65535068       1.75855707
O        2.45091725       2.46138130       3.63895913      -2.40650930      -1.21885884      -2.19600018
O        6.84110537       9.73845894      10.20732131      -0.47504475       0.19953177      -1.93231606
O        6.99952052       8.53148874       7.25866970       2.31091637      -0.39876424      -0.73216484
O        8.05410122       8.00998745       0.55374049       1.02413808       3.97701058       2.49483451
O        8.23522743       4.58727187       9.42818567       0.88451261       0.06330370       0.64608453
O        4.54115877       8.36876114       8.14597700       1.82969790       2.20791042      -1.16254756
O        4.11800664       7.69018980       2.09383821       3.02074363      -2.30278335      -1.27860348
O        4.20907080       3.27455343       8.64277268      -2.21912739       2.48817009       0.63041099
O        8.95724333       4.23656492       6.91079102      -0.91794966      -1.67368383       1.16067840
O        7.54008065       6.28679729       1.77227160      -2.51913240      -4.03622377       0.42620591
O        2.59305119       5.21970445       7.71732038      -0.59178512       2.27543591       0.72283605
O        5.63308307       3.46191200       0.89879367       2.35569074       1.51728726      -0.50462830
O        6.49482271       5.64375538       4.63376974      -1.02873880      -0.82267932       0.58841335
O        2.46429565       1.36864138       6.62278906       1.64370032      -3.59778823       0.87689252
O        1.40373762       0.07166788       5.12874214      -0.91846050      -0.54173499      -2.83031514
O        3.12976071       3.30883506       5.53969836       0.37673923       1.93887059       0.36543052
O        9.67684581       2.42264272      10.34966940       3.25772823       0.23496803      -0.68419373
O       10.89223219       0.24139335       7.62917380      -0.97996464       0.50606038       1.69953724
O       10.62608169       7.33581874       2.85165000       1.27580461       3.93172929      -0.34694802
O        7.24874603      10.22861496       5.43824146       0.63864337       0.82277067      -1.25696492
O        4.60973024       0.86968831       0.73910561      -0.44474498      -0.83389854       1.69626618
O        5.64022523       5.76368965       8.04076702       1.79958538      -1.96784779      -2.87276346
O       10.87028132      10.14199709       3.35730759       0.53940392      -0.69395022       0.58973620
O        9.80194856       8.99505877       8.44465749      -0.02229238       1.31890123      -2.14471444
O        9.48377182       8.81350914       5.96055836      -1.30296882      -1.68848925      -0.08847773
O        8.22713692       0.15272128       0.89472437       8.01303354      -1.18091715       3.41810235
O        4.30939352      10.64505011       6.08414663      -2.90644905       2.72860128      -4.22937609
O        8.08741262       6.33992805       6.43358656      -1.07144775       0.85812178      -2.48580989
O        7.71804447       1.43689529       2.91483361      -1.67365255       0.43398686       0.39654518
O        8.23695052       8.99728380       3.24190859       0.79116454       0.10941529      -0.77907599
O        2.30192683       4.48429271       2.39182693      -4.38875961       2.31375576      -0.39427364
O        5.04294011       6.62885470      10.10432926      -1.78644484      -2.20419701       2.36825367
O        5.20164583       2.52406741       3.93124954       0.32630781      -1.27403137      -0.65424002
O        3.10806154       8.35582003       3.97983948      -3.75760421       1.64906285       0.33182265
O        6.33785241       2.97408465       6.82993200       0.47481873       0.83681746      -3.34780563
O        1.28002362       3.05784292       8.90351710      -5.73247426      -0.14091814       5.65740000
O       10.52212740       3.61819908       2.12341152       6.17630122       5.00812897      -3.66846055
O        6.67578753       0.60451015       7.37457676       2.55126524      -3.36089332       0.07935315
O        8.17604148       7.45603880       9.53110774      -0.24819837      -4.17356298      -5.01133777
O        8.31898537       3.39652712       1.36046478      -4.10412932       2.56231859       0.71690692
O        2.70859370       2.59232776       0.10858473      -2.25290377       2.38513857       1.83517229
O        5.69418038      10.00126157       1.94999384       0.19107629      -1.51676728      -0.59833407
O       10.78798845       6.14778197       6.99092518       0.40130143       1.91398871       3.16827816
O        3.12510239       9.07188336      10.57103302       0.55993654       0.96204337       0.98268281
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.38224619 stress="0.06176534180144742 -0.005281748566381278 -0.011744910527157782 -0.005281748566381278 0.04872262579329232 0.006741611729802118 -0.011744910527157782 0.006741611729802118 0.03303989262030805" free_energy=-2693.38224622 pbc="T T T" config_type=melt 
Hf       1.05708753       7.09981914       4.98152113       0.81536577      -3.05065494       2.39876095
Hf       8.71444633       0.25647652       3.28976311       0.63384135      -2.55478766       1.95660978
Hf       9.13973163       3.37357570       1.84109599       2.81523504       1.47229580      -4.89686606
Hf       6.87435423      10.95794073       0.57100293      -0.93315519       1.13523334      -2.95189963
Hf       3.42727593       9.77902591       3.02853985      -3.31082535      -1.09503669      -3.83251263
Hf       5.74489461       5.60731815       6.14527903       0.67075384       0.71959685       2.96208519
Hf      10.91436411       7.92270868       2.27341271      -0.92688711       3.95535060      -1.08338729
Hf       7.25443967       5.89611728      10.73756656       4.29445971      -2.16688840      -3.75998012
Hf       7.66432780       8.33150107       1.65572731      -2.28199448      -0.20529102       2.39369917
Hf       5.61190861       2.05508241       8.28155935       3.32032469       1.08548010       1.03320013
Hf       7.59931336       8.10743758       4.77299710       0.17910102       4.27907865      -2.15830740
Hf      10.70710965       0.25974743       9.63518054      -1.45341375      -0.15407109      -0.25733907
Hf       1.81811569       3.98521302       4.91754068       0.09697202      -1.42254143       2.52666158
Hf       8.82215714      10.80101397       6.99021230       0.09011741      -1.56879659       6.04544117
Hf       0.81618834       0.48628542       1.57748352      -3.51963780      -0.54793638      -4.38224852
Hf       1.28192698       5.04122446       1.60682692      -4.13634595       2.71055430       0.34145480
Hf       9.42143293       2.87580824       5.67611099      -1.49813779       1.87003441       0.71751135
Hf       9.59507109       6.43223557       7.25544678      -0.90210037       1.29701601      -0.19738842
Hf       0.90225784       1.07463776       4.66677824       0.19782378       1.59336467      -1.54583370
Hf       4.37208941       6.21774609       3.36174000       0.04872844       0.35390921       2.44391089
Hf       4.33892974       1.80447881       2.81223065      -1.23825886       0.75993212      -1.74548435
Hf       2.79440851       8.31799126      10.92663833      -1.07565852       1.84281079       0.94599833
Hf       2.83551340       6.42424969       7.79953073       0.16589427      -1.11987056      -1.88703195
Hf       2.22349877      10.01363231       7.17540204      -3.15453379      -1.01512490       3.13741913
Hf       5.27475656       9.38307378       8.56473404       2.69883690      -1.37071838      -1.27577515
Hf       3.93366695       4.53595684      10.12444630      -1.76378455      -0.89068667      -3.85302426
Hf       6.55315795       3.70343353       3.77533599       1.49639957      -1.51091716       1.39802818
Hf       5.22996834       0.08338184       5.63379150       1.11828282       0.60723755      -0.49575995
Hf       2.41775724       2.37823782       8.07082551      -3.10302710       2.44085438      -0.45433190
Hf       9.30277201       8.21957245      10.17023040       0.50381613       3.10757647      -4.00379907
Hf       3.05364710       0.34753157      10.44332769       0.90824301      -1.28837025      -0.35312580
Hf       9.37069637       3.23999601       8.93525647       0.44256997      -1.64382361       2.02971119
O        2.62404580       5.17727933       6.18493208       1.46978272       2.30814423      -0.10155594
O       10.93312094       9.97654129       0.36794529       1.05546558       0.42399567       0.90479031
O        7.63973104       3.75545932       5.93779865      -0.97484387      -0.11396319      -3.27882495
O        2.31362091       9.61101308       9.58108178       0.00269025      -0.55052534      -1.20711437
O        2.85782148       6.73900791       9.86269521       1.84436516      -1.22984658      -2.39673001
O        5.91980068       4.68351541      10.08658176      -1.09514723       1.36022484       1.93195645
O        2.64368222      10.08382035       0.83309746      -1.92228348      -0.88403385       3.35310050
O       10.75771670       2.16009767       1.70606834       1.72221528      -1.33888656       0.33573296
O        4.96053061       4.59433173       4.66454554       0.89656740       0.04743897      -1.48266568
O        2.18543163       0.35432452       2.98093402       1.40615870       0.12476085       1.26018887
O        1.02433217       7.25176924       1.01607682       2.55001434      -2.14581632      -1.57949360
O        8.28888701       0.65845274       1.49732782      -0.16203346       3.16414070       3.97461591
O        3.25722790       0.40892656       8.28379616      -0.17006321      -1.36873397       1.87210841
O        6.36174885       0.88460976       9.83301071      -2.93681960      -0.81799177       0.44498558
O        9.33262846       0.78937022       5.40178189       1.03964175       1.16595664      -1.51354455
O        6.98391597       6.98956386       3.18542140      -0.99120487       0.72094317      -0.78267471
O        0.13913572       3.03263792       4.50521503      -2.53954347       0.51618323      -0.01576822
O        9.81743671       1.19895089       8.00693080      -4.21979975      -0.53983774      -3.19991786
O        9.26082096       0.95063730      10.64673832       1.53719226       1.47014861      -2.23562300
O        1.90291828       7.95742839       6.65534427       0.49792954       0.07937011      -0.09399116
O        2.64348140       2.78420581       3.60684178       1.23398081      -1.18532586      -0.53479603
O        8.25543544       9.62254633       0.45670500       0.17374911       2.30448765      -2.34478833
O        7.31226175      10.07903918       8.26757737      -4.60677925      -2.42853068      -1.74876106
O        9.03706281       7.26805411       0.80220214       2.80488884      -2.25024379       1.52252318
O        8.10212236       6.18862129       8.87334799       0.47884989      -0.28628080       2.02563093
O        4.31182038       9.63972424       6.52180078       0.93785959       3.14721701       0.51941877
O        3.52516780       7.76762353       2.49297927       2.39634159       0.19398665      -0.95485668
O        4.01741245       2.07484757       6.85814055       2.56241348      -0.32564738      -1.16458338
O        9.61745537       4.46785955       7.20669323       0.17535424      -3.12358454       1.35449843
O        7.24986176       7.87642675      10.55761041      -2.91503737      -2.04072244       0.01157499
O        2.28785887       4.55620662       8.45621118       2.83047930      -0.25551314       1.57573406
O        5.16294291       3.62564270       2.30482508      -3.08984075      -1.39350658      -0.07873353
O        4.78994575       7.54358547       7.37774014      -0.42024937      -0.93266067       3.99499555
O        1.79947293      10.80275061       5.48494581       1.44987329      -1.15290793       0.06413203
O        1.57047298       8.36935539       3.67232106      -1.21011015       2.64467702      -1.16524414
O        1.47325855       2.39079916       6.27593804       0.82321101      -0.91850027      -1.53131083
O        7.64395463       2.73289622       8.52695514      -1.74837415       0.45741240      -0.55813453
O        0.39019872      10.28562108       7.83975059       1.93651622       0.61724420      -1.56411123
O       10.78780362       6.34677720       3.09888950       0.92825402       0.05588344       4.58689081
O        7.15901942      10.40987745       4.64698176       0.85272395      -1.00521533       1.68533268
O        3.81642245       2.60312692       9.71342444       0.85937174      -0.19682223      -0.03201239
O        5.15727481       4.57921791       7.56166653      -0.93252330      -0.76885265       2.06532910
O       10.92097323      11.08312824       3.16940976      -2.78331043       0.27805395       2.10031486
O        9.38701457       9.84980697       9.00509130       0.77755255      -0.59548376       0.58780546
O        9.16152555       8.30275959       5.86517498       2.30314689       0.76750103       0.44536369
O        9.13241631       4.03067390      10.92749160      -2.35110621      -0.25442286      -2.56367977
O        4.76758769      10.90360860       3.68711522      -2.20332741       0.59953888       1.46976345
O        7.43735895       6.72564472       5.87817285      -0.98050833      -4.20426439       3.19556371
O        8.86307709       2.82575711       3.72820923      -1.71211486      -1.69755624       0.78868164
O        9.12014209       9.07887424       2.82205347      -0.74656518       0.34616101       1.70235942
O        2.19066721       5.52330551       3.64600810       0.73580159       1.38618230      -2.30631642
O        4.58047260       9.14603974      10.58748595       2.24326421       0.06606788      -2.55407927
O        4.12680836       0.59470299       1.05789515       2.23028376       3.52825907       1.69486362
O        4.77375396       7.01382495       5.05537472      -1.02004670       0.61478463      -3.27187523
O        5.94863069       1.82437215       3.97443618       0.03310449       0.12130789       0.27003972
O        0.51686440       2.29628150       8.54521458       0.21587829       1.05544520       1.43639919
O       10.43958383       4.84882336       1.55694107       2.99308434      -1.52430806       0.29303674
O        6.37029199       0.79570343       6.93653873       0.97801144       0.75277366       0.36368713
O       10.41011604       7.52390140       8.57305148      -0.01568779      -1.12674008       1.19744591
O        7.36618446       4.35407844       2.19460356       2.21389849       0.87720960      -1.42177079
O        2.31633489       4.76588992      11.09805257      -0.61520975      -1.00563682       3.84326869
O        6.27575066      10.01008383       2.26261544       1.57823614      -1.69866076      -3.31561413
O        0.29567250       5.83268553       6.36897332      -1.42223781       2.11471134      -1.92054213
O        1.32426735       1.20104153      10.48840059       1.81761035      -1.57399880       2.85058454
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.43190578 stress="0.05439723990385168 0.003129656465400347 -0.015810733024771897 0.003129656465400347 0.03230288411283751 0.003329526545791424 -0.015810733024771897 0.003329526545791424 0.02665817485133035" free_energy=-2693.43190578 pbc="T T T" config_type=melt 
Hf       1.07171163       7.13719662       5.02592825       0.67204510      -2.88006814       1.52782262
Hf       8.72407333       0.23462829       3.35260761       1.08499001      -1.51484208       1.31688942
Hf       9.14434542       3.37629468       1.81189310       2.66025724       0.12463174      -3.59358691
Hf       6.92097406      10.90608599       0.57023074      -1.09881389       3.23592886      -1.84656879
Hf       3.39701518       9.82091165       2.98495723      -0.83142121       0.29995952      -2.50606469
Hf       5.75842375       5.62424348       6.18822687      -2.24205988      -2.05351798       3.46918745
Hf      10.89944944       7.93532890       2.24299768       0.76290467       3.59718261      -2.03383214
Hf       7.32741678       5.89371931      10.68791220       1.33889681      -3.23347373      -2.75636733
Hf       7.70873992       8.31606579       1.69044479      -1.74233886       1.98967376       0.17353884
Hf       5.64246504       2.02333305       8.30497318       2.24606366       1.20570910       0.21166365
Hf       7.56843093       8.11799559       4.75606722       1.73350861       2.18038938       0.66873283
Hf      10.71635922       0.23775502       9.66720515       1.02784673      -1.87863308      -1.42567809
Hf       1.85314118       4.03970110       4.94743266      -1.54387045      -3.79954235       0.48131793
Hf       8.80475985      10.78450950       7.00063248      -0.86076190      -1.33949114       5.04383398
Hf       0.83362972       0.52041010       1.58526392      -2.42861275      -2.29023537      -2.68301592
Hf       1.20661777       5.07515909       1.64878264      -0.82259025       2.77146159      -1.50234992
Hf       9.46170544       2.91447051       5.65163874      -2.70178203       1.92092477       1.31562138
Hf       9.60283105       6.43435663       7.28758568      -1.00735924       0.37946558      -1.64156736
Hf       0.85373521       1.08715157       4.72276304       0.74557896      -0.50285143      -2.45453307
Hf       4.30783882       6.22370421       3.33803127      -0.84553713       0.25941842       0.44614694
Hf       4.37343129       1.81321699       2.86401674      -5.39771455      -0.04207268      -4.05330793
Hf       2.83071090       8.34281905      10.87336051       0.93548330      -4.68405647       3.55238136
Hf       2.78296412       6.43335119       7.77864717       1.32734698      -0.21212009      -0.42028738
Hf       2.22517432       9.97769380       7.15494445      -2.17353696       0.54163676       1.23808278
Hf       5.22651372       9.38858160       8.66262058       4.20431814      -0.09792216      -3.53199469
Hf       3.92673294       4.49362891      10.09115978      -7.34500900      -2.13679413      -3.52932742
Hf       6.56870940       3.68922118       3.75222496       0.48700929      -1.70480877       0.59877442
Hf       5.21123939       0.11844976       5.64439884      -0.11033741       0.00602284       1.78536713
Hf       2.33540494       2.42162784       8.01106908      -1.33748812       1.58852135       1.98310284
Hf       9.28636695       8.19561537      10.05346697      -0.70348114      -1.07862518      -0.29832388
Hf       3.06816124       0.31385919      10.45753116       2.76923137      -0.38957726      -0.01489811
Hf       9.45209210       3.24289392       8.90982177       0.04262952      -3.10156797       0.47971684
O        2.37609742       5.32243703       6.12713445       3.47024890       3.40223881       0.52741386
O        0.06301967       9.86497178       0.37014033      -0.18002645       1.13672541       1.53756437
O        7.60061881       3.95070324       5.76343929      -1.34833711       0.33850168      -2.72181394
O        2.33061211       9.50810034       9.71358905      -1.52173894       3.13224677      -6.22417052
O        2.65538730       6.62466899       9.69447246       1.79913532       1.49631513       0.71295405
O        5.64899552       4.87123985      10.13677839       6.02926453       2.74839902       2.98406683
O        2.70643042       9.99452993       0.80363599      -0.79065235       0.19531567       4.39511757
O       10.64298125       1.96781876       1.64589572       1.66326448       0.62214673       0.55685801
O        4.80701970       4.59956220       4.59909269       2.73160278       0.98711690      -0.28661065
O        2.27171884       0.32751017       3.01801160      -1.45440903       1.95751405      -0.46236539
O        1.05993546       7.16645471       0.94654090       0.93134739      -1.55072458       0.62839969
O        8.53122382       0.63254131       1.51325760      -2.64697837       2.64738933       3.61064840
O        3.29453274       0.31777743       8.34644040      -0.61108928      -1.07042057       0.74950903
O        6.29534698       0.63671280       9.85362558      -2.32094043       0.28265246       0.12740974
O        9.38259683       0.86000911       5.46378990       1.10355277       0.28382974      -1.37770945
O        7.10616790       7.00357050       3.04580706      -1.20428593       0.33498658       1.84831836
O        0.12368456       2.91060091       4.64379949      -2.87204170       2.52090509      -0.78996653
O        9.84454118       1.07370252       8.02708094      -4.97506547      -1.93102443      -3.60115918
O        9.26782094       0.91896247      10.41996119      -1.57578054       2.89002650       0.81679137
O        1.91402345       7.91995672       6.68279307      -0.53940905       1.38963182      -0.57589003
O        2.64610852       2.86389201       3.61471314       0.97875559      -1.85161132      -0.59409067
O        8.38744133       9.81097798       0.50740124       0.12882932      -3.62189601      -1.65544289
O        7.22360434      10.02797850       8.21602986      -1.54858422      -2.21727626      -1.22808926
O        8.99863846       7.27520027       0.77161506       3.90596751      -2.09647693       1.69806381
O        7.79554318       6.43741272       8.86162902       3.17163369      -1.51239887      -0.22584230
O        4.46094475       9.53581394       6.66381321      -0.95540091       5.41502173      -1.07766307
O        3.63102956       7.93998334       2.65860678       1.32121687      -1.83562784      -2.36654829
O        4.13444958       1.98583994       6.72033227       0.80888324      -0.49651814       0.66560240
O        9.85258071       4.33883122       7.11357109      -2.26225787      -2.12483135       2.23303102
O        7.19493328       7.75559345      10.62209825      -2.42469470       1.48222813       1.78378883
O        2.26125634       4.59018545       8.41462311       2.48454030      -2.61622920       0.58554313
O        5.16456214       3.39115970       2.12661800      -0.20732474       0.85293098       0.78075862
O        4.70353559       7.62114938       7.44971537      -0.47016899      -4.08108204       3.06431956
O        1.79363600      10.74667773       5.31624055       2.26370408      -2.66931674       3.57890404
O        1.50610155       8.42863730       3.63909186      -1.75092799       0.93140582      -0.54201483
O        1.64841098       2.47403284       6.27884229       0.07705591      -1.12283647      -2.60847003
O        7.71186232       2.71293558       8.28051537      -0.90429207       0.35733502       0.53540330
O        0.46385538      10.38003134       7.92252619       2.84046500      -0.41839971      -2.25198987
O       10.74243082       6.40351508       3.14907269       1.06976120      -0.52346083       3.61225002
O        7.20193937      10.44946219       4.80310934       0.82429084      -1.53805180       0.58424577
O        3.75502191       2.49832192       9.71931613       1.01275889       0.29746323      -0.64616886
O        5.32708669       4.44385048       7.75502197      -0.59243778       0.52652209      -1.52410112
O       10.95012913      11.03161905       3.22562815      -2.28349556       0.87141764       1.59261284
O        9.52107921       9.65930624       9.12711941       0.05484933       4.35820182      -2.12538350
O        9.16561196       8.31150843       6.07028727       0.05241947       0.01500935      -0.83032507
O        9.12709065       4.11412261      10.78362202      -2.17914953      -0.27795064      -1.78084553
O        4.68217697      11.04514719       3.81008269      -2.33514146      -2.50981385      -1.09939846
O        7.35476951       6.65118777       5.98836560       0.51147829       0.34547313      -0.31660797
O        8.63972403       2.69618541       3.77392724      -0.23415231      -1.01654908      -1.31071921
O        9.06404066       9.03256542       3.13368618      -1.01860806      -0.19588433       0.04223445
O        2.21930939       5.40248033       3.55912076       0.34900568       2.99468023      -2.50352978
O        4.76445596       9.08174573      10.51461048      -0.49651202      -0.40860882      -0.40689846
O        4.19879291       0.64147765       1.02664373       1.04435618       2.09134658       1.33439063
O        4.59871049       7.22111362       4.82056405       1.39694153      -1.01924144       1.27612115
O        5.79236371       1.82453931       4.02645764       4.15831475       1.93009011       2.71279312
O        0.30154487       2.37973998       8.40870409       2.58068895       1.78600404       2.17107076
O       10.43152398       4.83297467       1.48035706       1.42583765      -1.85478430       1.13828459
O        6.27897747       0.76451066       7.01038210       2.89115351       0.72324661       0.66966905
O       10.46120937       7.52199759       8.54217249       0.07295768      -2.22754993       0.81506783
O        7.47925791       4.31880804       2.11902366      -0.09128082       0.87197645      -0.02806626
O        2.34453066       4.66193120       0.08719468      -0.85072903      -0.32830752       4.00863882
O        6.23660222       9.89073459       2.19361611       1.49014462      -0.94819392      -2.00962095
O        0.19239044       5.73638480       6.30358889      -1.37475405       4.35292111      -2.56160328
O        1.33473507       1.04440767      10.49921319       0.53084485       0.33512491       2.35478353
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.45020551 stress="0.04983766920162015 -0.012110079642974654 -0.006067413295012425 -0.012110079642974654 0.03390166596169571 -0.007838025987253253 -0.006067413295012425 -0.007838025987253253 0.0500908486980214" free_energy=-2694.45020551 pbc="T T T" config_type=melt 
Hf       1.10562905       7.21120571       5.13816810      -4.47295897       2.95339694      -5.52192609
Hf       8.77134027       0.15056434       3.59212493      -0.43593643       1.18787190       0.74197763
Hf       9.18410133       3.34407592       1.66449049      -5.01098842      -5.45219328      -0.38229847
Hf       7.03332553      10.83139702       0.52492348       1.43079449       1.65435308      -0.20626173
Hf       3.28131972       9.91681352       2.83470812      -1.55149848      -5.24293321       2.18759558
Hf       5.74991315       5.61887072       6.36864287       2.35846031      -0.86223456      -1.67527327
Hf      10.88605459       8.02397398       2.13009406       2.10426384       0.06574133      -0.33146451
Hf       7.54688726       5.82281517      10.51737666      -6.43530543       1.47279922       2.34441562
Hf       7.80252284       8.28784669       1.76364294       0.32973844      -4.39304654      -1.14248348
Hf       5.77231087       1.96426206       8.36431785       1.43760895       0.76292186      -4.09019682
Hf       7.50452545       8.19062704       4.74274957      -0.84669999      -2.06312000       4.30861320
Hf      10.75601138       0.15043871       9.72505543      -1.34245268       2.29715060      -2.38614937
Hf       1.93568063       4.13481745       5.00315333       0.12350693      -3.27973887      -5.02109779
Hf       8.68271963      10.65126758       7.07426081      -2.09657663      -0.24704325       1.66090133
Hf       0.85124716       0.54745615       1.57039845      -3.21836152      -2.79213380       1.13298112
Hf       1.01819089       5.22453227       1.74517501       4.89951026      -0.91183854      -1.43101417
Hf       9.45981940       3.04987925       5.60970090      -3.30671394      -0.66350056      -0.74396882
Hf       9.58008056       6.45288687       7.32139491      -2.12611925       2.16217653      -2.57782016
Hf       0.74150059       1.06918881       4.83149750       1.82202841      -2.54676568      -1.53048297
Hf       4.12122601       6.24403106       3.26080326       3.71262738       3.98096087       1.03484256
Hf       4.36791647       1.83332259       2.94449345      -1.07226942       2.58665678      -2.07579143
Hf       2.93979402       8.32907621      10.77928525      -3.05820454      -3.61751094       1.89269382
Hf       2.68031029       6.48320105       7.72230516      -1.94471328       0.07776067       3.93903837
Hf       2.23956372       9.88269340       7.12182421       1.59839808       4.68735764       2.90692980
Hf       5.18312892       9.42359009       8.82167219       1.95962397       0.81080818      -1.78756310
Hf       3.80294774       4.34993616       9.96305514       0.94155248       1.67367209       4.91434744
Hf       6.62086071       3.62312443       3.67612667      -0.06043236       0.00225064      -3.15441243
Hf       5.17713571       0.23328063       5.72220421       4.29791567       1.59523882      -0.08540936
Hf       2.09710433       2.54869338       7.90160198       7.24212812      -6.22217979      -1.04412544
Hf       9.20517782       8.10159975       9.74307873       0.47011670       1.99781692       1.57263473
Hf       3.19316903       0.21486957      10.50232370       2.24814373       1.46027615       0.41034705
Hf       9.63424485       3.17412285       8.85803067      -5.31281314      -4.74821091       1.29967078
O        2.35316755       5.94706022       5.71538583       2.07134236      -2.68074183       1.96311504
O        0.47307840       9.75403672       0.71505822      -2.89509306       0.47276312       0.65375840
O        7.34103577       4.62539599       5.07505291       1.42953451      -0.80240711       2.69788900
O        2.25172887       9.45261204       9.36571659       1.19992965      -1.56413082       2.08229116
O        2.41625230       6.60256484       9.76778578       1.21128430      -0.81774178      -1.90743143
O        5.53150399       5.65956920      10.75799361       0.08743533      -2.98731725      -2.01874401
O        2.77391004       9.85320417       1.07240207       0.00478492       2.27676815      -3.53726064
O       10.64320806       1.87241905       1.56878255       0.35637712       0.76472805       0.29802996
O        4.89066801       4.79311447       4.51110961       0.34388111       0.56498224       1.21638063
O        2.01944035       0.78525293       3.05303564       0.84879088      -1.17481792       0.92708559
O        1.24626260       6.86879931       0.92818416      -0.89547716       2.34811287       1.07029359
O        8.38437502       0.95000340       1.82654808      -2.84909987      -3.45100076      -1.77644246
O        3.39795942       0.09603894       8.57322720       0.54692074       1.19868522      -0.00639998
O        5.69736276       0.01726610       9.95541315       0.81474673       0.38651543      -0.03215001
O        9.81416513       1.01528687       5.39823486      -0.85672243       1.12069987       1.56458346
O        7.11022921       7.00766335       3.20794763      -0.21179361       1.94276790       0.19967003
O        0.07178140       3.18299721       4.58548992      -0.49490763       0.18678111       0.45783767
O        9.61559122       1.00882714       7.91742745       0.35627606      -1.18591205      -1.20477790
O        9.08489212       1.49195618      10.01943215       2.33627201       0.16202968       2.16607796
O        1.77867612       8.09048637       6.79715976      -0.58748291      -2.47665576       1.11546164
O        2.68170826       2.92924345       3.66172239       1.15985547       1.92423079       0.07211981
O        8.76684833       9.64792227       0.34253291      -2.11835460       0.71640803      -0.31495715
O        6.88795578       9.37420042       7.99250530       0.74036749      -0.08447094       1.64839346
O        9.59827968       7.08206476       0.85842753      -1.96782330       1.49654143      -1.49074121
O        7.83503106       6.87533212       8.74186237       2.74396711      -0.59440821       2.55343252
O        4.53101772      10.00293745       6.84334384      -1.98117823      -3.09206401       1.68537915
O        4.08696104       8.04191453       2.36788451      -1.46833590       0.18485166       0.25261644
O        4.45950446       1.71270678       6.59460173      -0.23078415       1.42862133       3.53910487
O       10.10176523       3.98160522       7.16414792      -0.17250751       2.45305425      -1.85987851
O        6.88024870       7.74537476       0.19567300       3.26085590      -2.59102029      -1.59230856
O        2.64823792       4.23594169       8.34043408       0.30602834       5.19497376      -1.27541680
O        5.28196770       3.14254354       1.77488361      -0.03744175      -0.07694125       4.24849686
O        4.34151543       7.06271590       8.08163411       2.74166521       0.49411927      -1.60416283
O        2.01627297      10.43361450       5.30584359      -1.37149682       2.25038091      -0.46251689
O        1.06116950       8.71164838       3.39286924       2.89775076       0.26057828       1.36712581
O        2.07555378       2.41732439       5.88336322      -1.21205107      -0.38879279       3.19069645
O        7.82120436       2.80569039       7.78046745       0.70684008       1.30322204       1.06902481
O        0.74158756      10.86724179       7.89217925       0.52118072       1.20790273      -0.10152206
O       10.87949313       6.58557109       3.69779675       1.03270228       0.41373783      -4.78404253
O        7.42414538      10.23656740       5.24567175      -0.01194551       0.99959760      -0.97588668
O        3.74300072       2.34773359       9.60953491       0.50171029       0.76064005       0.00957053
O        5.54441444       4.14901536       8.04836925      -1.17946757       0.41517968      -0.67384528
O       10.68467350      11.08613579       3.61572835       1.27661416      -0.17943567      -2.44366718
O        9.81968229       9.84201481       8.93103311      -2.55351758      -3.09495088      -0.22777856
O        9.22266385       8.29809293       6.51995374       0.29292508       0.83827595       0.35387377
O        8.75828287       4.39969805      10.18550917       1.55284812      -1.17660319      -0.11711020
O        4.30883415      11.02956563       3.95436890       1.99900138       1.11071969      -0.00941034
O        7.40901722       6.69783370       6.22051694      -2.10590005      -0.17495637       0.17113426
O        8.20340054       2.22486698       3.66304528       2.57788218       2.68428633       1.79400492
O        8.89020301       8.92447397       3.71870896       2.15418727       1.48975020      -4.07418489
O        2.36134903       5.57404974       3.22037091      -1.76741058      -0.44542426       1.93114102
O        4.77603941       8.69582557      10.80470540      -0.45374923       1.30457286      -3.46543195
O        4.49402034       0.93535987       1.12495879      -1.55857071      -2.37331265       0.20884046
O        4.49678652       7.53898324       4.81505512       0.46151663      -2.63567402       0.28172643
O        5.93030439       2.01394497       4.56001656      -2.25501541      -0.93129831      -2.30429984
O        0.48669806       2.63363970       8.47146795      -4.85427203      -0.15575029       3.25025512
O       10.41647935       4.53984143       1.40613182       2.01715547       2.70491854      -0.59752303
O        6.76114293       0.67124501       7.22610705      -0.26269789      -0.35494694       0.06706554
O       10.70139912       7.15142041       8.77931927      -2.15113736      -0.21096461       0.27915694
O        7.62129266       4.49966900       1.89843645       0.69151251      -0.95516094       0.56822807
O        2.53981713       4.22814730       0.68293376      -0.24089086       1.22072405      -1.97009856
O        6.37862020       9.52155427       1.73898964      -0.33075034       3.79786059       1.04237474
O       10.70772878       6.13854718       5.78921399       1.55012298      -0.43810759       2.84290392
O        1.34773316       0.89185066      10.87281892       1.59723674       0.62826670      -3.17040015
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.07326138 stress="0.043515208763430735 -0.013865419718150467 -0.00768696731066418 -0.013865419718150467 0.037283704826608345 -0.01226217749962564 -0.00768696731066418 -0.01226217749962564 0.054073159566353855" free_energy=-2694.07326138 pbc="T T T" config_type=melt 
Hf       1.10010978       7.23327876       5.13965271      -3.88632418       1.47084236      -4.98967224
Hf       8.77984809       0.13663934       3.64569143      -0.69306152       1.00487029      -0.39139972
Hf       9.17810522       3.31701698       1.63346732      -3.04619624      -3.19720496      -0.66042439
Hf       7.05697283      10.82810579       0.51178854       1.49981277       1.76461747      -0.13243180
Hf       3.25318259       9.91819006       2.81551410      -0.96257121      -4.76304591       0.12765861
Hf       5.74929780       5.61018741       6.40199448       2.25048018      -0.32550793      -2.24442399
Hf      10.89219654       8.04051066       2.10853162       1.62467646       0.38347088      -0.77257482
Hf       7.57320266       5.80956295      10.49048956      -7.65405377       2.27668067       3.51683090
Hf       7.82025445       8.27170510       1.76877910       1.35937720      -2.97925714       1.21731849
Hf       5.80239446       1.95724086       8.36462875       0.45943632       1.84400489      -3.94867325
Hf       7.49055691       8.20119761       4.75711131       0.47858940      -2.44330640       3.89878717
Hf      10.75999049       0.14150304       9.72959369      -1.47134198       1.82614620      -3.90350984
Hf       1.95109936       4.14404281       4.99567772      -0.20893521      -3.65184380      -3.88471473
Hf       8.64202615      10.60945481       7.08532422      -0.76229604       0.18257239       2.39613667
Hf       0.84756028       0.53718237       1.57071912      -3.61517642      -1.69659600       0.27732193
Hf       0.99987425       5.25281313       1.75808302       5.89709030      -0.56281355      -1.16423263
Hf       9.43401005       3.07320588       5.60205569      -1.80422356       0.15638049      -0.06591334
Hf       9.56513068       6.46169892       7.31536215      -1.55252227       1.50050318      -1.45932130
Hf       0.72828502       1.05071300       4.84416403       2.81256073      -1.28496537      -0.93734139
Hf       4.09594903       6.25741824       3.24710751       4.43410696       3.90596443       1.57132697
Hf       4.35811020       1.84203279       2.95228350      -1.20028879       2.54023919      -2.33069983
Hf       2.95230072       8.31470003      10.76813932      -6.34359565      -6.18897947       3.41639294
Hf       2.66277672       6.49685503       7.72274623      -1.98335127      -1.22265714       4.45563527
Hf       2.25370009       9.87483970       7.12349454       0.72130166       5.26147381       3.01522522
Hf       5.18678436       9.43502360       8.83377935       1.06163368      -0.30812064      -1.38696405
Hf       3.77924213       4.32773882       9.95202562       1.27157846       2.60600059       5.57420748
Hf       6.62898887       3.60911946       3.64827067       0.48077054       1.48720516      -1.32257617
Hf       5.18514980       0.26063191       5.74045132       3.47808621       0.92081532       0.63047980
Hf       2.06833353       2.55456663       7.88596499       9.22988966      -4.63821253      -1.22953649
Hf       9.18621828       8.08900042       9.69405959       2.76492671       2.59376612       3.09940422
Hf       3.22947553       0.20026035      10.51335423       1.92176776       1.88820993       0.34375902
Hf       9.64531093       3.14311280       8.85512287      -3.84257749      -2.98499527      -0.45563800
O        2.45339853       5.93681832       5.62218983       0.36945316      -0.29366692       2.98022448
O        0.43436704       9.75271106       0.81784024      -2.58909622       0.98180258       0.41632305
O        7.35506385       4.76544718       5.07723762       0.87387728      -3.06660232       0.78158099
O        2.28200961       9.35761708       9.38648530       0.35414859       1.01098014      -1.07475330
O        2.42061795       6.60456384       9.81945247       0.88995340      -1.51699836      -2.65138431
O        5.46803325       5.71213114      10.84672244       1.06830144      -3.09498334      -2.50485817
O        2.77798901       9.89215845       0.95068518       0.15545441       2.67551167       0.33741709
O       10.66615426       1.95593207       1.56555619       0.30575914      -0.65855076       0.32329661
O        4.95244287       4.85525543       4.55493582      -0.04570687       0.06267821       0.38352989
O        1.93522690       0.88938194       3.07616511       1.72028413      -1.54153501       0.79407575
O        1.24719751       6.91433906       0.97023674      -0.63149715       1.76711548       1.02986700
O        8.18549765       0.93728089       1.80536285      -1.43514464      -3.18836378      -1.13195769
O        3.44772441       0.12536411       8.59266813      -0.44308596       0.33697949       0.05864352
O        5.58639527      11.03462671       9.97950497       1.66016114       1.01344936       0.12253076
O        9.90228062       1.04611298       5.41623194      -2.10282596       1.29309730       1.76878856
O        7.06987839       7.03920123       3.30294070      -0.05305049       1.75855337      -0.85264723
O        0.14397077       3.29335624       4.50716749      -1.88513577      -0.55733609       1.19731885
O        9.67216548       1.11968089       7.95500520      -0.30580182      -2.79892240      -1.37340364
O        9.12326926       1.64391460      10.01540638       1.49654568      -1.19305560       3.53246047
O        1.71912329       8.07368544       6.86964303      -0.54242834      -1.35516511       0.33078352
O        2.68881943       3.00421355       3.69684718       2.40031129       1.01551768      -1.02143571
O        8.77240492       9.58374566       0.29579979      -2.11435483       1.46764096      -0.38822543
O        6.88197212       9.20769587       8.00222016       0.28015617       0.97048035       1.53893511
O        9.69290520       7.10260443       0.82850311      -2.83505986       1.06806907      -1.44171314
O        8.00347640       6.92493928       8.77035427      -0.50473044      -1.96614649       1.68745121
O        4.44680571      10.02142692       6.91058687      -0.88674015      -2.35084824       0.12648226
O        4.13923919       8.03867084       2.22615888      -2.10474560       0.45011693       1.95516994
O        4.47835570       1.71536855       6.69925278       0.92818952       0.72596412       2.90630899
O       10.11946130       4.04948460       7.12750098      -0.08214329       1.35141804      -1.47555723
O        6.93945164       7.69803362       0.33932688       1.00188236      -3.79123289      -4.52511548
O        2.75698082       4.29313897       8.28862399      -1.19177549       3.10922170      -2.25278651
O        5.33261018       3.15181188       1.82130573      -0.04046467      -0.43252671       4.60196043
O        4.33261730       6.92585775       8.16778458       3.34191601       0.78214523      -1.94922854
O        2.00949157      10.47788134       5.27876111      -1.15015332       1.30985743       0.67017697
O        1.03553386       8.75577837       3.37206165       4.20788229       1.01638886       2.12223004
O        2.12353503       2.35856407       5.89139476      -1.85034580       0.04714227       2.47512695
O        7.87213696       2.87532673       7.74264079       0.12288980       0.83030440       0.46204583
O        0.72891103      11.05266034       7.89286191       1.87634168      -0.36023363       0.06384053
O       10.95139415       6.65936903       3.66315024       0.72847239      -0.43436401      -4.27525025
O        7.45787319      10.19604898       5.28330803       0.07148855       1.81242760      -1.04996732
O        3.75476400       2.36405079       9.57751753       0.71715149       0.19751568       0.11857981
O        5.52195897       4.12172384       8.06229637      -0.43891242      -0.07739495      -0.49236779
O       10.66832787       0.00550804       3.63012209       0.99393236      -0.61049886      -3.10199482
O        9.77632370       9.77581032       8.84610278      -1.13138002       0.01674563       0.16045095
O        9.23773391       8.30253688       6.59825151       0.18358443       1.67893186      -0.00116475
O        8.71250887       4.44380294      10.08777270       2.11003537      -2.15490041      -0.11839390
O        4.33054766      11.04239966       3.98195133       0.78048010       0.18762501      -0.75275015
O        7.40527459       6.75123581       6.24650757      -2.15853366      -0.02622895       0.49340015
O        8.23575748       2.20668795       3.66701051       2.06817918       2.87968990       1.78841480
O        8.95012160       8.95435552       3.64985981       0.51160083       1.14139755      -2.40538086
O        2.34778035       5.61694492       3.25790079      -1.87891575      -0.57966598       1.05749600
O        4.67100816       8.62854433      10.86315427       4.98803387       2.08290491      -4.07792243
O        4.49905554       0.90505046       1.13880937      -1.60260883      -1.70863744       0.78374745
O        4.53103272       7.49312849       4.91139562       0.27460069      -1.89376880      -0.63187836
O        5.89848183       2.01000896       4.60779611      -1.72948234      -0.55655592      -2.42174700
O        0.54287791       2.62746199       8.58598570      -6.56259634       0.73007068       3.93549285
O       10.45168100       4.56292692       1.37569879      -0.96322627       0.54738887      -0.59018962
O        6.90587745       0.62714534       7.24567872      -1.27767670      -0.15336455       0.27608077
O       10.71360392       7.05769336       8.87385404      -2.32145997       0.05278336      -0.73228021
O        7.62443250       4.54256241       1.87969406       1.00609813      -1.47399810       0.68146608
O        2.62028606       4.15656550       0.71008989      -0.75215584       1.60651193      -1.84095254
O        6.39877067       9.56287332       1.68270605      -0.28319639       2.72798573       1.73151229
O       10.60601308       6.21968355       5.75664623       2.94713298      -0.16349592       1.64694072
O        1.38167390       0.92655470      10.86545494       0.74056395      -0.07362903      -2.46528097
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.11039298 stress="0.05207633766890128 0.012369375368930612 -0.014978537546014853 0.012369375368930612 0.016975692178318923 0.007725660822475035 -0.014978537546014853 0.007725660822475035 0.02574209996860791" free_energy=-2698.11039298 pbc="T T T" config_type=melt 
Hf       1.05826347       7.50937827       4.92889554      -6.93563578      -4.08094718       1.59372212
Hf       8.85605256       0.14452547       4.06406504      -2.42982004       0.02760076      -5.14215999
Hf       9.13456303       2.92579904       1.25173743       2.64947181       1.56214138       0.89850786
Hf       7.29599842      10.86499387       0.36233484       2.19473668       5.74365535      -0.22564931
Hf       3.09757894       9.81725865       2.61827185       0.03129820      -0.68499569       2.61822015
Hf       5.80387763       5.50769708       6.64707970       0.16266511       2.09119528      -2.64575193
Hf      10.96607867       8.39177843       1.74068041       2.58773959       1.08274741       1.53356133
Hf       7.39239168       5.45041282      10.32984571      -0.08049588      -5.83929689      -2.94154828
Hf       7.98326384       8.09081503       1.86806762      -1.06235978       0.04461980      -0.58171706
Hf       6.14037512       2.18072121       8.40825735      -1.68510068      -1.11252867      -0.56689622
Hf       7.31433916       8.19307144       5.11522878       0.08446859      -0.71661288       0.84821485
Hf      10.83425906       0.29893396       9.59040310      -1.04106027      -4.00210829       2.19770240
Hf       2.10590339       4.15134169       4.85126454      -2.35262227       3.42511034       3.25487545
Hf       8.28959688      10.11903700       7.35727933       3.53617536       6.92184094      -2.45010301
Hf       0.70888529       0.54038352       1.58577686      -2.56149165       1.03535578      -0.45124732
Hf       1.00046705       5.46781244       1.77594293      -0.96021453      -1.31277210       1.87520413
Hf       9.12623071       3.46929397       5.56093058       1.57845097       1.26379304      -0.92742475
Hf       9.36729562       6.45904725       7.12344600      -0.38484413      -0.94605181      -3.16834336
Hf       0.71488028       0.87924777       4.90126890       0.98786959       3.20255379       1.26246802
Hf       4.10847506       6.53176089       3.34190420       4.29566478      -2.86552743       0.30503652
Hf       4.11098899       1.89269737       3.00007594       2.40519347       3.72165113      -0.99938072
Hf       2.91152349       7.83673182      10.83908389      -1.77161786       0.74229325       2.63131248
Hf       2.55992795       6.57081259       7.89044994      -5.08573927       2.32846819      -1.22457127
Hf       2.38441408      10.02993718       7.36019269      -1.01144546      -3.56464374      -1.22138344
Hf       5.26127385       9.48984523       8.79157627       0.19382312      -1.47264835      -1.28840065
Hf       3.63971632       4.33650688      10.10495838       1.33064727      -0.63717395       4.82362266
Hf       6.88856936       3.64898044       3.48425918      -1.90093125      -1.99776882      -3.00363651
Hf       5.37769929       0.52687138       5.85595507      -2.99250766      -1.47533059      -2.82440320
Hf       1.99866576       2.45769764       7.95866086       1.42993946      -1.95205605      -2.12863205
Hf       9.13343119       8.16929974       9.52183873      -1.52730756      -1.20963814       4.55755850
Hf       3.68963981       0.33554659      10.62040415      -1.94963776       3.05426635      -1.11268700
Hf       9.69465828       2.80057511       8.73098823      -1.88958947       3.52513577       1.95499796
O        2.05808640       6.33831736       5.99550166       2.13586760      -4.21020027       0.68358196
O       10.40212461      10.29195996       0.80407485       3.12594520       1.60743212       1.82008816
O        7.63467685       4.69262536       5.07320964       4.00004897      -1.89523365       2.91676115
O        2.55893895       8.55185602       9.14317959      -1.09507597      -0.41209751      -2.84851206
O        2.74070483       6.03238452       9.86159291       0.06264612      -0.02326630      -1.49287728
O        5.69145774       4.51096955      10.30250309      -2.85482312      -0.31769318      -0.51520750
O        2.04258415       9.57533792       0.70775212       1.81568028      -0.62510065       2.30738916
O       11.00462210       2.30121018       1.85439764      -0.21587713      -1.89703038      -1.64281404
O        5.60012822       4.80106714       4.24847704      -2.80125760       2.29596720       1.02888749
O        2.10666835       0.84405190       3.19126966      -0.80899877      -0.06145622      -0.35935181
O        1.36480166       7.19588251       1.02344869      -0.06079942       0.12738758      -1.55584590
O        7.44850144       1.08999362       2.58477240       1.02828730      -1.93943958      -1.54104733
O        3.65263610      10.70126072       8.83133295       1.10080615      -0.50574723       0.29312545
O        5.84159655       0.33829556      10.01088456      -0.41003595      -1.23647613       0.78209594
O        9.62686777       0.74489634       5.64198420       1.05305411       1.52991902       2.29921651
O        6.92732371       7.52619830       3.43723215       1.85156494      -0.61281326      -3.88787973
O        0.30110768       3.95960515       4.39714579      -1.04985669       0.15611060      -0.77886431
O        9.15229254       0.91433491       8.39223805       2.77432993      -1.96857507       0.80260903
O        9.23970759       1.07353580      10.89502781      -0.09523200       2.80594412       0.11714015
O        1.27736673       8.36647091       6.88758702       1.73218654       0.72784999       0.65905561
O        3.39195099       3.84088437       3.55117598       0.11446847      -3.93216612      -1.29963171
O        8.18715765       9.58936278      10.59888080       0.56523411      -0.57208344       2.10392939
O        7.42181249       9.30771236       8.69353078      -4.11842512      -3.47797070      -0.12949489
O        9.86452104       7.88425312       0.37595261      -3.10658293      -1.89557364      -1.46416767
O        7.52514476       6.07763558       8.44660395       1.57155763      -0.51334559       2.28739486
O        4.61517597       9.40818192       6.76307606      -0.31443802       1.72107374       2.88253890
O        3.60544935       7.95612960       2.16541778       1.34129700       1.55100477      -1.32155724
O        4.20139526       1.77062304       7.05466904       2.47245555      -1.60124464       0.01170694
O       10.28284568       4.70585748       6.92389019      -2.37646208      -2.69781114      -0.32964521
O        7.09763954       6.85793251       0.21112927       1.17916277       5.54792448       4.21871437
O        2.34124277       4.17516671       7.36364787       1.78608974       2.58334845       1.44383553
O        5.18104762       3.21939335       1.79011207      -1.02885848      -3.59955978       2.71081984
O        4.33203705       6.49487803       7.72463726       4.42314478      -1.18993833      -1.32521000
O        1.58650372      10.63844110       5.66902225       1.85276162      -1.39326919       1.38247102
O        1.64934034       8.87006431       3.98780426       2.88931537       5.03117349      -5.81065435
O        1.69227818       2.44062025       5.73124374       0.32059109      -2.27661484       2.86132858
O        8.27930666       2.75324541       7.44177625      -2.04077398       1.91975814      -2.86189827
O        1.20784158       0.39266690       8.03570183      -1.03324297       1.51272266       0.92757557
O       10.85356803       6.81206976       2.97542864       1.08282908       1.09975375      -0.93477551
O        7.28774385      10.14580103       5.47329605      -0.41720890       1.49901180      -1.81093960
O        4.00375147       2.17807543       9.68553923      -1.64135457       1.39153912      -0.10995390
O        5.92687420       3.90806253       7.72772279      -0.51880645      -1.04329826      -0.04144330
O       10.73760588       0.29506071       3.54544668      -1.60865896      -2.03170296      -4.70893657
O       10.22566739       9.54705518       9.10813433       2.08228720       3.52409191      -1.82497946
O        9.00014562       8.68213138       6.41402200      -0.69267022      -0.54367041       1.31340158
O        8.81710261       3.95876843      10.18357682       0.40838926      -2.27214326      -0.18014576
O        4.20420821      10.60364521       4.13940058       1.06693463       1.64230982      -0.20289104
O        7.04135251       6.97181147       6.58214235       0.19584539       0.54404314      -2.23589808
O        8.84135604       2.57127126       3.56734445       0.83007104       1.58612917       3.68482608
O        9.30356741       9.20847105       3.07585811      -1.56361318      -0.42415429      -0.39459055
O        2.32277318       6.06081378       3.58493778      -2.96587234      -0.19031608       0.62048610
O        4.73649921       8.12845043      10.37695037       2.49208103       2.79561416      -1.57225134
O        3.70895879       0.38969634       1.41011304       1.41285540       0.16633381       1.80584786
O        5.01552196       7.28219937       4.73754986      -0.68238972       0.85139225       2.49218249
O        5.67235314       2.08668582       4.54528816      -0.76271733      -1.85510749       0.09445860
O        0.56171082       3.11416183       9.11859294      -0.41807646      -2.27236456      -0.67229650
O       10.54000541       4.74939534       1.11640421      -1.60267151      -1.71672891      -0.48041065
O        6.58938481       0.22311192       7.37162397      -1.31165844       3.38596930       1.56941326
O       10.29796650       6.83462476       8.74689391       0.40592580      -0.01038811      -0.34009318
O        7.78081833       4.27472203       1.85107409       0.48008158      -0.37975596      -1.08218730
O        2.49097605       4.59483056       0.66018750       1.99262473      -1.28882724      -1.33808141
O        6.88862345       9.63920008       1.60512260      -1.88383572      -2.77285384       2.93397252
O       10.02991919       7.02349893       5.34972600       1.52349703      -1.24319559       1.01620829
O        1.45096158       0.32736999      10.69616599       0.46463388       3.39308122      -0.42759732
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.32779422 stress="0.054319437014718426 0.008871438994599015 -0.009086053766488715 0.008871438994599015 0.0959827272434008 -0.004578809242851736 -0.009086053766488715 -0.004578809242851736 0.04214331899705624" free_energy=-2692.32779422 pbc="T T T" config_type=melt 
Hf       0.31027194       8.16861353       4.00484977      -0.83741549      -1.95596523       0.80766865
Hf       9.71428771       0.38764702       3.38370775      -4.93771015       2.38634442      -0.48793098
Hf       8.77898105       2.35765271       0.65648507      -0.07181408      -0.47415942       0.70999868
Hf       6.98784277      10.32062369       1.26065589       1.33482609       0.52810991      -0.24794585
Hf       3.29764414      10.21583990       2.91107198      -3.22214577      -1.17160497       0.95292455
Hf       6.34986694       5.35846929       6.35989236       0.46110708       1.17435384       0.22805174
Hf       1.02204149       8.34106020      10.94609348      -2.47693398      -3.10769623       1.76188512
Hf       5.41711153       5.51271117       9.47161234       0.15303138      -0.34070674      -1.28114231
Hf       6.80297881       6.30954845       1.80684035       1.35391451       1.12599511      -0.38852118
Hf       7.17418745       2.70633701       8.21033910      -0.66522510      -0.39193640       1.17077032
Hf       6.70794542       9.08133220       4.26555876       2.43709436      -1.64540158       3.16564991
Hf      10.45910052      10.80423678      10.60356345      -7.57757741      -1.79362406      -1.36675635
Hf       1.52320326       4.32359421       4.77409506      -1.88048249       0.79144572       2.51715074
Hf       7.78815132       0.06875885       6.62736153      -0.75306554      -2.60634322      -0.69978810
Hf       1.47562420       1.62731650       0.85955937      -1.84557773      -1.34116922       3.27729267
Hf      11.10312698       5.03479717       2.12649104      -1.09366738       3.50095844       0.95431264
Hf       9.68643437       3.48877744       5.66173136      -3.13460020      -4.67342304      -1.79172283
Hf       9.31331992       6.76414537       5.80110112      -1.91882493       1.58574872      -0.39042326
Hf       0.99724924       0.28062088       4.96019183       0.33362894      -0.68705565       2.98726913
Hf       4.05141084       5.85803338       3.92432852       3.55982190      -0.22818086      -0.88573355
Hf       3.59158466       2.04366068       3.46574471      -0.20553520      -0.36908836       2.49026150
Hf       3.85875038       7.35205220       0.57464304      -1.23536379       5.26028593       0.40910116
Hf       3.03460815       6.24960753       7.14283840      -2.65882187       3.66982873       1.52427492
Hf       2.30175433      10.00279316       8.43398562      -1.15327686      -2.00741373      -3.55556725
Hf       5.63826200       9.27403453       9.20083472       0.14534019       0.19966030      -1.58237536
Hf       1.88404005       4.48147532      10.45565989       3.94662138       3.57864899       2.39111911
Hf       6.89420391       3.36866257       3.15349432       1.28352848      -2.52700555       0.33922226
Hf       4.21330816       0.20326501       6.64073161       0.12967992       2.22057140      -2.43792837
Hf       3.67155521       2.97128780       8.35102586      -1.53829307      -2.68201054      -2.50471554
Hf       8.58733614       7.32632193       9.78448252       0.07000176       2.14707652      -4.27869198
Hf       4.98193244       2.36830437       0.36896228       2.72312225      -3.41864087      -0.99402296
Hf      11.00165253       2.51308631       8.83528774       1.03668446      -2.16298300      -0.87178368
O        0.88441849       5.47512499       6.24900473       2.63789479      -3.50483712       0.00949599
O        0.86062624      10.39948927       0.37704058       4.82822565      -0.98535838       1.68123520
O        8.08610594       4.64243206       5.65895218       2.58062089       1.51085775      -0.76443581
O        4.84224845       7.12468026       8.48555301       0.96934441      -1.29519139       0.10971484
O        3.67842702       5.70908294      11.01959430       1.99280190      -3.66345637      -1.55992616
O        5.41038079       2.96385618       9.58363914       0.16639026       0.76190272      -0.59720036
O        2.71530701       8.44328384       2.13301675       1.27831051       0.89042914      -1.48771346
O        0.84928692       3.44999799       1.08481246       2.18141096       1.95928605       1.36212287
O        4.77332499       4.92736238       5.44069086      -0.85473397      -0.83362945      -0.45317349
O        0.96451032       2.29482354       5.26439481       0.76889058       0.49244306      -1.39956628
O        1.32975241       6.28696301       0.26571987      -0.99347656       0.12434134      -0.16248256
O       10.56203148       1.78179274       2.33567086      -0.53322942      -0.48936779      -1.16724553
O        6.06313155       0.35899395      10.97681552      -1.05756048      -2.09831349       1.35963468
O        6.95158336       1.83864903       1.59395712       1.73390524       1.84106779       0.36497320
O        9.96318044       0.40710539       5.81821949      -0.71474612       0.85013700      -1.93851397
O        9.01009029       7.96298508       4.27629861      -0.85211813      -1.08939759       0.02211089
O       10.80519202       4.09429803       4.11000388      -1.01966731       1.79739323      -1.95242768
O       10.83966625       0.11413987       8.89167140       1.73078277       2.73003309      -3.05687743
O       10.79817659       1.72288914      10.87230309       1.01418453       0.22846502      -0.70103915
O        2.07385212       7.95065143       7.64672859      -0.42506798      -1.94800822       1.01454168
O        3.24027736       3.90319483       3.75663992      -2.09854796       2.60510352      -0.70065283
O        9.05204568       0.22100118       0.93307563      -2.27197832       0.03161264       0.87298854
O        7.35573563       8.88618269       8.74066777      -0.55610077      -1.32367436       0.58438709
O        8.35060867       8.73852049      10.92645573      -0.09383509       1.52074867       2.42484582
O        6.99206346       4.95774099       8.38645377      -1.64433699      -2.54681952      -2.60371681
O        3.80627818       9.18594604       7.58097373       3.98695518       5.01377673       0.40731301
O        4.87139336       6.63554123       1.99431110       1.70913083      -1.04916529       3.06703406
O        4.38153124       2.52514327       6.56568741      -1.24939588      -3.89240111       1.79724038
O        9.55116902       2.65769086       7.57691120      -0.25004083       1.56390593      -1.22318693
O        7.57682678       5.78476692      10.39894334      -2.20045952       1.92584143       3.10446083
O        2.82106946       5.15186751       8.89458409      -2.38392725      -1.10123922      -0.23126883
O        5.50926388       3.97542119       1.15640226       0.92646001       1.08528231       1.31138064
O        3.02235681       6.72112390       5.13899226      -0.90233045       0.31556851       1.30715934
O        1.88357109      11.07120957       6.68576552       0.97705554      -1.42494059       1.06406438
O        1.91768933       9.22346636       4.63066134       0.52122973       2.39024013      -2.25975284
O        3.55813876       0.65501856       8.44892773       0.17035049      -1.23885653       1.37971172
O        7.14472754       2.52464610       6.26911633       0.94231287      -1.27987454       2.03627037
O        2.82522518       8.52371079      10.38561058      -1.13502690       2.28720577      -1.86325513
O       10.76734225       7.34642652       2.18053827       0.43351818      -0.83676027      -0.53976222
O        6.02543330      10.87361287       5.61163159      -0.45402993      -0.16499147       0.93262422
O        3.14598828       2.53085236      10.61854233      -3.28595424       1.01505055       0.54264536
O        4.53092564       4.59421444       7.73436289       3.42821380       2.74347743      -0.32487637
O       10.64042077       9.96545556       4.01389274       1.53120536       1.01710230      -0.93533502
O       10.65623292       8.72531191       9.55617079       2.38485195      -0.89830129       3.23689259
O        7.75242584       9.14259967       6.26863038      -0.55150536       3.13091769      -2.05289348
O        8.29304884       2.39460356       9.85416418       1.36066651       0.47615914       2.49830323
O        3.45378949       0.50317676       4.66089743      -1.35296798      -1.06379279       0.34756057
O        6.11690709       6.86110222       4.82657215      -0.66823496       3.27639441       1.84508440
O        8.74106919       2.33404940       4.05209772      -0.94244153       0.74708056       0.60793509
O        7.71772525      10.34133675       3.33875137       2.61194448       3.28060171      -1.41097947
O        1.33430932       5.95482895       3.30867822       0.24459893      -2.89538163       0.15097679
O        5.52425442       8.31237314      10.83588851      -1.00079983      -0.95055268       1.58208073
O        3.62564381       1.24068869       1.71408143      -0.18952030       0.42047597      -2.24437935
O        5.14477921      10.62506703       2.91037854       1.13794527      -2.65370501      -0.91306771
O        5.25184834       2.61834493       3.92482236       4.10505182       0.18997955      -1.03467659
O        1.60084792       2.47863285       7.82467941      -0.69426834       1.44001606       3.10848438
O        8.75135908       4.48157162       1.72998132       0.51990675      -1.44231767      -0.36121506
O        6.71073904       0.59643730       8.49915834       1.35089307       0.11876889      -3.97451442
O        8.62936050       6.71283001       7.55494744      -0.37272898       0.52678449       1.92095185
O        6.60403212       5.30229533       3.43153773       0.62401763      -1.86314847      -2.57739547
O        0.22088211       4.21198571       9.89685788      -4.22209346      -1.39081280      -2.80021193
O        7.01375864       8.42041195       2.06273751      -1.52874379      -2.49411565       1.11846134
O       10.98523626       7.44771315       5.96504697       1.51123766       2.03091834      -2.59080186
O        1.47324933       0.58396648       2.71249117       2.37748846      -0.50557759       0.78795456
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.4296862 stress="0.03319447291862518 0.00741419496189418 -0.0002279249461383727 0.00741419496189418 0.05947306471893315 -0.002390818240805028 -0.0002279249461383727 -0.002390818240805028 0.055366056013042536" free_energy=-2693.4296862 pbc="T T T" config_type=melt 
Hf       0.58425316       8.11438425       4.33149079      -1.39108073       1.78932696       1.84675714
Hf       9.66587715       0.24632281       3.87701238      -0.56022845      -1.38640657      -0.54420393
Hf       8.44189797       2.66543671      11.00034464      -0.27098739       0.61285795       0.75724356
Hf       6.24124588      10.02443947       0.17227417      -2.05221123      -3.46578013       1.92072871
Hf       3.72093800       0.81564997       3.39104574       2.55269025      -3.92541494      -0.15095673
Hf       6.99093640       3.34566116       7.38180056       1.80361958      -1.51266012      -0.58400035
Hf       1.05991947       8.45640889       0.49137683      -0.53563629      -0.53643262      -1.73265679
Hf       4.82285928       5.34780920       9.72219439      -0.46051487      -1.11746549       1.08761585
Hf       6.87140922       4.99779745       1.21133552      -1.93536122       0.08237050       2.62644148
Hf       7.97383800       0.10483666       9.43220665       2.85565537      -2.37237390      -5.04992566
Hf       6.76637896       9.12096359       3.90411985      -2.16709302      -1.16549686      -1.61823788
Hf      10.47117281       0.40343607       0.83488230       1.27018552      -3.09841155       2.85770466
Hf       1.63324584       5.75434567       2.84006921      -2.97772072       0.26578878       1.08161670
Hf       9.74714692       9.56995650       6.57732774       0.66350996       4.01576703      -0.97268948
Hf       1.47011527       2.42340924       1.53374384       0.56941749       3.13478013       0.12457868
Hf       9.73979105       5.99720631       1.47444360       0.42270358       3.13700711      -0.09554339
Hf       9.91674455       3.73316968       4.42148908       2.24466048       0.03698279       2.20190883
Hf       9.69245458       6.38209048       7.36886079       4.27441972      -6.94924117       0.82301124
Hf       1.34076238       0.80771174       5.44782247       3.27994530      -1.27356148      -2.92831963
Hf       5.58339794       5.93671557       6.00532059      -3.91349678       1.05973692      -2.96709482
Hf       4.01734792       3.98084026       3.97562978       3.02268584      -2.69371418      -3.34389989
Hf       4.25802784       7.33405722       0.99794323      -0.72846373       1.44192761       0.28504812
Hf       2.06887957       6.51980978       6.91451178      -6.70820722      -1.30315943      -5.20923037
Hf       1.36557629       0.34095977       9.16494063       0.68876643      -0.80171504       3.45351126
Hf       3.81172447       8.93211963       8.60600566       1.38315569       1.64204935       2.91557815
Hf       1.02042714       5.24819268      10.05581307       0.85051062      -0.37614725       1.72618763
Hf       6.94844019       2.77304877       3.82733557       0.51647628      -0.71684486       3.90649275
Hf       5.95071355      10.92677373       6.22611673       2.73906442       2.45164116      -2.40960240
Hf       3.21509513       3.28362195       7.96943781      -4.50344462      -2.85884378       1.15217659
Hf       7.37224432       7.19339146       8.77544401       0.33110331       3.62779364       0.53470029
Hf       4.69860247       1.67556955      11.00116348       0.00489196       3.19520145       3.08387765
Hf      10.98986737       2.67986443       7.22145917      -1.51035064       2.00728743       1.65742671
O        0.27490624       6.02023915       8.35867352      -0.49989558       0.87848148      -1.45532406
O        9.81482258       9.97496171       2.18707108       1.22895650       4.18716815       1.17047645
O        8.17780256       2.81721487       5.66258663      -0.93512389       3.69433954      -0.52068836
O        5.61252629       6.67785928       8.51442923      -5.06165690       1.64478647      -1.25750481
O        2.93305806       6.86160639      10.22789575       0.10066076      -0.79998392      -1.90039115
O        3.84608707       3.73586677      10.40656056      -0.19053513       0.24051299      -1.19852094
O        2.32287270       9.34513771       1.32392913       3.03254994       0.34066893       1.06948383
O        8.85470057       4.46550411       0.72772654      -1.57518985      -1.07360107      -2.31099096
O        6.26258751       4.51957355       4.90772807      -1.78531458      -0.02131896       1.41074664
O       10.64162359       4.85356722       2.88716254       0.42546079       0.38505319       0.65154004
O       10.89728194       6.61365534      10.93702185       1.28180091      -0.47364261       1.28114619
O        1.22693396       1.46817525      11.01076337      -2.24630076      -1.96689098       0.79496215
O        6.45382367       0.96147800      10.21672261      -1.04802216      -2.49471208       0.15638201
O        9.28234241       2.07773749       1.72315950      -1.27679418      -1.29984383      -2.09575124
O        0.25880874      10.14693065       5.27347599      -1.91616871       0.65739557      -2.39288539
O        0.33178707       4.30078518       5.49502477      -2.98763962      -0.32624622       0.11065081
O        7.53432835       4.41336658       2.94160797       2.08262450      -1.22686391      -0.19205377
O       10.28901239       0.17963182       7.41458980      -0.41384895      -0.20854427       1.41868936
O        0.57944321       3.01981277       9.08577515       0.71068458       0.53724477      -1.75202302
O        3.25296711       7.81375463       7.18861428       2.74242757       1.95339323       0.33084425
O        2.42104214       4.09811986       2.96667657      -0.43027465      -2.67983309      -1.32707029
O        5.50880160       0.25002346       1.36634426      -0.91884235      -0.05094214      -1.90202057
O        6.90096931       9.15711337       9.07548593      -0.30361898      -0.00038753       1.81639719
O        8.79628414       6.18389543       9.48241561      -0.11755718      -0.07485503      -2.16845473
O        8.16327209       2.02209591       8.83830706      -1.51006228       2.22344454      -0.59233917
O        4.48371512      10.62237138       7.17201029      -2.62351686      -2.73031755       4.20838996
O        2.42557407       6.21452406       1.20235497       2.48004191       1.14068723       0.71689901
O        5.70249993       1.85781550       5.96975439       1.42340868      -0.84269081       1.45489522
O       10.45307431       1.92556080       5.23901509       1.46499178      -1.75282560      -0.90757432
O        6.34363347       4.48721728       9.01879459       3.99429627      -0.49490637       1.57373380
O        2.47588266       5.09110453       8.01645084       1.69253625      -2.26521387       3.24649588
O        6.31864918       3.22497659       0.20238686       2.54744620       0.35890377       1.64387645
O        3.70967155       4.67355130       5.60597726       0.44957232       2.82776677       3.74900117
O        1.55084867       0.53445462       7.27570566       0.66207473      -3.34309537       3.49152805
O        5.51963674      10.65842685       3.92773038       1.99297762      -1.28973341       2.36507349
O        3.42196105       1.38627847       9.67246716      -1.47161668      -1.59435846      -2.87799611
O        7.70679013      10.50349831       7.24967605      -0.53242601       1.15554739      -0.25503602
O        2.24766689       9.60095467       9.62066007       1.28198630       0.82614307      -3.01671052
O        0.80995254       7.59255751       2.41254344      -1.68313014       0.18303450      -0.57522618
O        8.76723365       9.55861264       4.81169080      -1.49853329       1.80310768      -0.67835557
O        0.73465222       4.08619830       0.62184079       0.49956341       0.57541870      -0.76258936
O        4.89561091       3.80374503       7.69708549       2.50187755       0.24059646      -2.65873473
O        2.91525802      10.46568609       4.70408319      -1.68552136       3.45646956      -1.32396696
O        0.23471570      10.12540620      10.72952703      -1.16151337       0.32788693       0.45100196
O        9.42459565       8.11726651       7.77092287      -3.41060792       1.42962565       2.11350185
O        9.68039062       1.05490337      10.41552389      -3.04996998       0.96511007      -2.14201399
O        2.66558089       2.06548115       4.32533585       0.61785332       0.06576332       0.16116591
O        5.90518925       8.24464106       5.47219664       1.16298545      -0.78626915      -1.54772148
O        7.94504964       1.05145897       4.22256861       1.19644274      -1.40628109      -2.37787433
O       10.00837974       7.36085913       4.28128105       0.68205497      -0.77365466       0.57890902
O        2.18713228       6.39816565       4.78984812      -2.01757746       2.19758309      -1.45495960
O        5.83403675       6.38673625       0.30790163      -1.36721126      -1.19980271      -2.90032575
O        3.25596754       1.59715493       1.53110373       0.64619607      -0.12229822      -0.16986417
O        4.68704312       8.53517839      10.51928291       0.63930521       2.23708517       0.34759068
O        5.22603433       2.22433504       3.19124556      -1.22121043       1.25642162       1.10803962
O        1.89172414       2.49386119       6.68764889       0.25473684       3.29772106      -0.24162073
O        8.21111140       7.19078900       1.73907850       1.52159236      -3.65807034      -0.66482020
O        8.10844890      10.01120801       0.06241876       0.34985608       2.00688540      -0.41749680
O        7.09569574       5.97188068       6.89558079       7.03295407      -0.04380155       2.36617600
O        5.01632902       5.13200438       2.52704996      -0.30593214       0.28698528      -0.16159115
O        9.51800935       4.04028590       7.51968581      -0.14812382       1.16039853      -0.80644768
O        5.83138275       8.33055316       2.10904267      -0.90145869       1.50706604       0.27009736
O        0.36463640       7.93598912       6.35747683       0.68325672      -1.97906968       1.60286353
O        0.37787196       1.53782992       2.92182693      -0.84664212      -2.01549109      -1.08985848
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.32948026 stress="0.03274583239381145 0.013047318428327926 -0.002092890719080452 0.013047318428327926 0.061740436563484276 -0.0015825746032506333 -0.002092890719080452 -0.0015825746032506333 0.05187096328899322" free_energy=-2691.32948026 pbc="T T T" config_type=melt 
Hf       0.56577146       8.04984942       4.34981809       2.98292523       5.73301809       0.02126761
Hf       9.65307021       0.26933710       3.96878707       1.12238707      -2.92121519      -3.54906039
Hf       8.44099083       2.63668046      11.02932571       2.07698322      -0.51721669       0.20818978
Hf       6.27667613      10.09094108       0.17845655      -1.58344921      -2.07186859       2.05220770
Hf       3.72723067       0.86319349       3.36906310      -2.68266669      -5.75542011       1.46063984
Hf       7.05158441       3.35668503       7.40896080       0.24094570      -0.56059771       0.06714811
Hf       1.05123582       8.41569597       0.44689762       1.64163151       3.14917290      -0.57172194
Hf       4.82744230       5.33389519       9.74305640      -1.02863801      -0.15616407      -1.56100358
Hf       6.88081784       4.98024434       1.20126201      -1.39826865       2.39310312       1.58257998
Hf       8.00706176       0.03483811       9.41082359       3.93271442       0.31692392      -4.77760648
Hf       6.78970970       9.09333284       3.90686138      -0.62316899      -2.08518417      -2.48738216
Hf      10.46906151       0.30868592       0.82426708       0.77758456      -0.73761577       1.93437074
Hf       1.61439505       5.81861103       2.83905322      -1.45509451      -3.82789896       2.85046250
Hf       9.75712225       9.58179309       6.57117347       0.74143298       2.18055510      -1.26932366
Hf       1.50253252       2.45570264       1.53063222      -2.65987627       0.91053980      -0.12188225
Hf       9.72316340       6.04649024       1.44534435       0.45824678       2.39920173       0.76616983
Hf       9.88537350       3.68711733       4.44005653       3.28010251      -0.19749489       0.94137247
Hf       9.70894305       6.37820256       7.32226429       4.08300055      -5.40092508       1.72905373
Hf       1.32065190       0.76614067       5.43825267       5.29408545      -1.63400781      -3.91394305
Hf       5.55406377       5.99731905       5.99766893      -2.53970139       1.61852376      -0.10918062
Hf       4.02847663       3.99645414       3.97190492       0.24152284      -1.39540790       0.75216895
Hf       4.24592134       7.35121025       1.00170308      -1.47552469       3.40093323       1.73222115
Hf       2.02064461       6.52202271       6.85955641      -2.31066545       0.90763176      -2.56245849
Hf       1.39565055       0.32707054       9.20057525       1.52492629       0.65287914       2.85166293
Hf       3.78764387       8.99080075       8.57112623       2.58414220       2.11479916       2.64010468
Hf       0.98694192       5.21174422      10.08309271       1.39591193      -0.70777236       0.77437446
Hf       6.90791276       2.78186726       3.82029049       0.03438847      -0.58576060       4.36748589
Hf       5.96048805      10.88673437       6.25357686      -2.29725896       3.20259387      -2.30366507
Hf       3.20663441       3.33252690       7.96076749       0.50333302      -4.87047913       0.63548212
Hf       7.39949541       7.18482177       8.79927314      -5.94431795       4.92429651      -2.31940295
Hf       4.68404168       1.72690336      10.96654052      -2.37631022       0.66539350      -0.02666481
Hf      11.00448136       2.64537299       7.23384646       0.47568983       2.74241769       3.67175010
O        0.29610680       6.06253853       8.45558539      -1.30810015       1.56949306      -3.06856640
O        9.89965816       9.96314234       2.07237739       0.73053615       2.45923620       1.44066849
O        8.24505803       2.95799326       5.74196804       0.49332224       2.80167042      -1.96363031
O        5.44799985       6.69504530       8.35746170      -1.44478512       1.62897409       0.14091754
O        2.86080837       6.73511821      10.02241270       0.26946430      -1.07171791       0.01038042
O        3.80852976       3.69631180      10.38022361       0.40012873      -0.60517453      -0.38118144
O        2.19415038       9.53003788       1.30671934       1.81321376      -1.46937307       0.62697215
O        8.85536812       4.47834259       0.77630915      -1.04748603      -0.25638856      -2.89446758
O        5.99697216       4.43706186       5.07121042       2.69719504      -1.95454344      -2.03524902
O       10.64297192       4.91864853       2.96167314      -0.51490009       0.83912424       0.00363514
O       10.98969832       6.74146131      10.88417356      -0.92532918      -1.25307270       2.15819447
O        1.02226553       1.54100241      10.90354085       0.26120380      -0.62927887       3.48279500
O        6.50492066       0.87656279      10.27315070      -2.27144431      -0.66006731       0.25804170
O        9.32998023       1.96247010       1.79522136      -1.83648214      -0.12278762      -2.20313957
O        0.21452424      10.11560470       5.02232268      -2.02944978       0.58810511      -0.38412220
O        0.32909386       4.21890406       5.49190592      -3.51512439      -1.21131439      -0.08258495
O        7.66272612       4.48084486       2.81558830       0.03240755      -2.86235260       3.62204077
O       10.38519928      11.08379879       7.54782428      -1.04587707       0.24628102       1.25391420
O        0.60652470       2.95340668       9.23247579      -0.00324562       1.44421137      -4.32506367
O        3.28347266       7.88154037       7.18766305      -0.46405357      -1.38299545      -1.44489879
O        2.33632641       3.88051309       3.02584864      -1.49280892       3.29345507      -3.04093159
O        5.36329501       0.37065849       1.35800194       0.33776980      -0.70541455      -2.74921034
O        7.09675894       9.36528474       9.05951840      -1.05101790      -1.91378317       2.31370818
O        8.71266937       6.16196744       9.28077594       3.61786143      -2.34851072       0.37159007
O        8.24974279       2.09145856       8.83758052      -2.61204161       1.72015479      -0.93568063
O        4.40105948      10.67791444       7.30549235       0.37648054      -2.81982044       2.21190551
O        2.37895924       6.23282782       1.25718516       3.20297546       1.41537094      -1.78892347
O        5.75585128       1.82888708       5.95153094       2.02310736      -1.23921754       1.27960019
O       10.52512040       1.57046077       5.18207516      -0.38204153       2.39507253       1.28855042
O        6.36856223       4.53937970       9.04732592       4.26339855       0.52483041       2.82949721
O        2.37931757       4.94289907       7.81905474      -0.26442682       1.67366041       2.65111349
O        6.50375572       3.29337435       0.22914790      -0.09091339      -1.18764844       1.25588831
O        3.81799892       4.69582729       5.71464719      -0.96953414       2.22264356       1.35825203
O        1.57857838       0.62238372       7.25112079      -0.93475423      -5.07647522       3.28868241
O        5.67304402      10.63605446       3.83792591       0.82616671      -0.94189662       2.71438590
O        3.29776643       1.24921616       9.34662854       1.36199537       0.45936142       1.83419056
O        7.60037656      10.50928915       7.07346541       2.05736798       0.70408411       0.55226981
O        2.40036329       9.58896080       9.72613385      -0.15894100       0.38389839      -2.96716294
O        0.80978294       7.67807575       2.40604772      -1.42536153      -1.39029702      -0.96173161
O        8.78054119       9.52549706       4.79495385      -1.64370746       2.01569267      -0.94533012
O        0.49628774       4.10652526       0.61761731       1.26069181       1.04751743      -0.29438657
O        5.06255010       3.76435556       7.71631216      -1.11861154      -1.21186176      -1.91807160
O        2.86757533      10.56944555       4.67910866      -0.78242596       2.68605554      -0.87761303
O        0.50001949      10.35485733      10.71906121      -2.75893078      -2.64175033       0.01367825
O        9.35189889       8.17002716       7.80726414      -2.43398179      -0.78013452       0.99262182
O        9.62722376       1.06280162      10.37149942      -2.30333962       0.42123084      -0.37847755
O        2.59067265       2.18567255       4.33519344       1.76908478      -3.02670593       0.65493444
O        6.10744593       8.12563281       5.40765170      -0.23143491      -0.74197009      -0.31556461
O        7.95969296       1.11623805       4.15735401      -0.38230316       0.54208739      -1.38655508
O       10.13658468       7.27841287       4.40992484      -4.47738416      -3.14739916       0.40341600
O        2.28829195       6.43664776       4.81316287      -2.46015982       1.35218509      -2.16328622
O        5.56486070       6.25098218       0.29031918       1.51791411      -2.11525431      -2.01535460
O        3.16521795       1.44766257       1.52518082       1.20469503       1.05777519      -1.71571308
O        4.74362705       8.67943328      10.58973076       1.23190931       1.01102322       0.48674299
O        5.09686760       2.08584311       3.40051901       3.76675422       5.35321014       0.14042594
O        1.94237373       2.48857208       6.83791088      -1.28573851       4.22044082      -2.02668842
O        8.05993305       7.26642988       1.77676154       2.79783698      -4.16687476      -1.42811093
O        8.22493499      10.20198243       0.05542321      -1.29418026       0.23987651       0.68548682
O        7.15124280       5.88785983       6.91917866       5.20749769      -0.02135317       1.39982567
O        4.91162877       5.31053824       2.76067670      -0.06366141      -0.46556369      -0.94259308
O        9.73557102       4.17822002       7.70935849      -0.43885496       0.48965773      -1.92036010
O        5.65241793       8.19486751       2.22771247      -0.76335276       1.36360560      -0.41675781
O        0.47740129       7.94427490       6.26329794       0.02291723      -1.92911817       4.92897543
O        0.44911110       1.43397660       2.94122032      -0.33472387      -0.70682346      -2.14731112
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.75775767 stress="0.04519238842334754 0.010457059179676678 0.0024118929335459195 0.010457059179676678 0.08163088150961491 -0.013867063444544804 0.0024118929335459195 -0.013867063444544804 0.07285015207107434" free_energy=-2695.75775767 pbc="T T T" config_type=melt 
Hf      10.51839288       8.05864837       4.03662024       2.82555964      -0.01994826      -2.80451976
Hf       9.16383123       0.33817760       3.75140857       1.85412904      -1.26218506       0.56731973
Hf       8.62613103       2.59241229      10.94535073      -3.20473323      -0.27171873       0.01799706
Hf       6.35343186      10.22148446       0.53454759       1.60691471      -1.84146823      -0.70977556
Hf       3.46988288       0.30240125       2.42938579       0.69545468      -0.31020891       0.30522155
Hf       7.06802979       4.05658433       7.56759476      -3.75447363      -0.62163463       1.82664932
Hf       1.48402839       8.01911828      10.77003069       4.63885908       0.54391213       1.35102565
Hf       4.69027992       5.85622121       9.88857654      -2.20837447      -1.70326437       1.03789971
Hf       6.73604245       5.07072935       1.47422378      -0.19878143       1.77471401      -2.42017315
Hf       8.57432527      11.09331783       9.03043758       3.28121452      -1.80530845       3.72656556
Hf       6.93706156       8.29241761       3.53870927       0.23164544      -0.20684702       1.80686271
Hf      10.72769054      10.80094144       1.12058115      -1.73752396      -0.40321398      -1.73417843
Hf       1.72033611       5.79010436       2.72007741      -2.24511790       3.49890512      -0.87896623
Hf      10.63078622       9.78767901       7.24322410      -1.62732222       0.13438712      -3.28239979
Hf       0.84626560       2.60913235       1.56573424       2.09982486      -0.52033229      -1.22007402
Hf       9.61879148       5.92201094       0.92447729       3.67636478       8.39769737       0.84510341
Hf      10.12405065       3.58749426       4.13411047      -2.31700813       2.29043653      -3.06895151
Hf       9.53737520       6.25137727       7.24040493       0.43550046       0.42050696      -0.35269260
Hf       2.15959051       0.18491583       5.13233927       2.12112927       0.62828823       2.81291991
Hf       4.71756167       6.36572829       6.20959771      -0.92608962      -3.74645521       0.17517064
Hf       3.42857794       3.64295945       4.25500963       0.36553084       0.12472123       0.60794159
Hf       4.27699371       7.68366965       2.35897627      -1.16369501      -4.66093379      -0.97808315
Hf       1.53059734       6.91886287       6.03830421      -1.85025845       1.79639238      -2.58960984
Hf       1.20462310       0.22415146       9.42573693       1.19700992      -0.29441598       1.34699592
Hf       4.00601960       8.63323321       8.28877583      -3.30644622       5.42315502       2.19487720
Hf       1.04121296       5.23891246       9.16834605      -1.17637190       0.63218126       2.35509037
Hf       6.65322775       3.07714201       4.26344281      -1.98863558       2.71202843       1.47509747
Hf       6.46793039       0.04371169       6.20563504      -3.37874860      -0.65407926      -1.79700746
Hf       3.48264960       2.98876884       8.40967932      -0.63900641       0.93030335       1.35080335
Hf       7.46242189       7.52220453       9.36967915      -0.64537101      -0.81963960       2.74725722
Hf       4.72985700       2.00536773       0.04529160       0.92955774       2.47835880       2.43952517
Hf       0.03570504       2.45125691       6.87181841       3.76959786      -0.49328253       3.92016949
O        0.43353676       6.88763467       8.10451966      -0.47415768      -2.57295449      -1.86160870
O       10.93682092      10.49849554       3.09422162      -3.91848619      -2.29241011      -0.92141973
O        8.57278379       4.49875220       6.66640156       4.21121831       1.57762732      -3.20266664
O        5.11422823       7.10822499       8.18487785       1.47356808       0.72851884       1.06740579
O        3.00219978       6.94676386      10.01313537       0.98866064       1.34170033      -1.31502734
O        4.32623966       3.85372929      10.27181048      -0.13955540      -2.87043234      -0.12526437
O        3.36098536       9.17600548       2.54961540      -0.38004088       8.79914207       1.02521431
O        8.56499640       4.48950396       0.79874186      -1.41056268      -4.92257767      -1.14057414
O        5.40910400       4.36850072       5.38836605      -0.27800060       1.14394744      -1.70145665
O       10.23878266       4.92340182       2.70721683       2.20672908       0.01755840      -1.43947977
O        0.32370222       6.61644052      10.70778310      -2.10840783      -4.53775829      -0.73716335
O        1.52961778       0.61073373       0.39122171      -1.89066169       1.41258300       0.96308393
O        7.37929685       0.89630628      10.71114752       0.74681795      -0.58874277      -2.91850260
O       10.05877397       1.72642429       1.17423673       1.75243760       2.31980730       1.68547491
O        9.68090789      10.81994819       5.63703086       1.40663444      -0.70852841      -0.97641513
O        0.10911045       3.76265869       5.53920252       1.56973901       1.65706289       2.42690102
O        7.50624298       4.69970743       3.24911251      -2.40305148      -2.18819981       1.11901988
O        9.78377432       9.35845236       9.16847512      -1.16406496       3.49001428      -3.37544017
O        1.59133944       2.10522561       8.58324706       1.87857562       3.50170602       0.59025598
O        2.97862379       7.23312481       7.19343322       3.10395677       2.64698697       0.90437947
O        1.47312526       3.47382034       3.35473323       1.19207234       2.42755207      -1.36920642
O        5.46820020       0.62134773       1.46392590      -3.16553092       0.83454577       0.33054633
O        7.59915275       9.02769250      10.67628176       0.18632509       1.05553196      -2.10396511
O        8.92143777       6.71373160      10.06652348       1.95804724      -1.45978709      -0.76233372
O        7.85282843       3.62000714       9.24486086       1.55270726      -1.94128381       0.25686132
O        4.69271222      10.10910533       6.95402554       2.15129764      -1.32449151       1.16817739
O        2.42466704       7.60824959       1.38115041      -1.71405713      -3.57627957       0.54373798
O        6.41253583       2.30270523       6.37784779       1.13272245      -2.47420084      -0.31797533
O       10.34453634       0.96101249       7.80882151      -2.40671092      -2.49492922       0.45896546
O        6.49826034       6.09467676      10.60038574       0.70450015       1.00011129      -1.73998111
O        2.91003943       4.99788298       8.76438094      -2.63128405      -3.08157557      -1.70104079
O        6.72449810       3.22337602       0.37729505      -2.06423152      -0.74645916       1.96520572
O        2.96118275       5.74030315       5.29888725       0.61871021      -1.97148488       0.87340849
O        1.76655440       0.25981374       7.34733278      -1.69614941      -1.88973920      -3.15140496
O        7.20947285      10.29053421       4.44721169      -1.61049795       1.28049561       1.09593539
O        4.01138436       1.04130637       9.70289530      -0.12175419       2.76585973      -1.36529471
O        7.83290810      10.44681841       7.24188199      -0.48430184       0.81403482       2.33485807
O        2.40620822       9.69153766       9.42601439       0.89099065      -1.16664258      -2.22385818
O       10.48066441       7.44345091       1.96507390       1.90580635       0.80030634       3.53344195
O        8.72324716       8.48105074       3.70391337       2.48042450       0.18740635       1.17884111
O        0.86317683       4.05746614       0.28147081      -0.26835849      -0.50502656       0.43227888
O        5.09223548       4.61750819       7.93304600      -0.01560498      -0.79059121      -0.31286642
O        1.66299421       0.32661725       3.21863972       4.32691537       1.77840723       1.69549295
O        0.52519361       9.60342596      10.70114832      -3.77397669       3.66928470       2.70925536
O        9.52439932       8.17571870       6.77785933      -0.47692641      -1.66107868      -0.22871845
O       10.09503615       0.79255571      10.21187068      -0.92833248      -0.78287097      -1.26305474
O        4.09994436       0.43854708       4.83039187      -3.30166499      -1.27220591      -2.00117909
O        5.13124419       7.47533734       4.65259499       1.94267631       0.35535580      -1.39300570
O        8.57158408       2.45446484       4.51091357      -4.01067592      -1.86463317      -0.23700023
O       10.82087432       6.37290900       5.21074800      -1.92156757       0.47431476       1.16783758
O        1.67124511       7.66957382       4.02323783      -1.18801124      -3.18391447      -0.39340227
O        4.64270497       6.19639069       1.03922751       2.07742438      -0.61284821      -0.58662958
O        3.10269334       2.24750117       1.55187699       0.54456900      -1.69411884      -0.93973110
O        4.91580248       9.46302555      10.66248671       0.17636618      -0.13431635      -1.32256514
O        4.90362167       2.51774197       3.34237171       1.12323641       1.43771583       1.78359006
O        2.63408733       2.68671603       5.81564269       0.09409542      -0.67276578       0.42368874
O        7.92149020       6.97482613       1.76249454      -1.20096825      -3.25441831       0.10424341
O        8.53556059      10.87001497       1.70528171       1.57751243      -0.26497905       2.16957377
O        7.21283250       6.28033968       7.73133957       3.08136306      -0.07612723      -1.14478854
O        3.48459828       5.39748433       2.96857327       0.08763529      -0.66100138       0.42379437
O       10.91229625       3.99970627       8.06702378       0.54991072       1.83310198       1.22160511
O        6.00495282       8.71030083       2.01157699      -0.75383733       1.60359728      -1.14441062
O        0.95478536       9.01664132       5.99345390      -0.47675218       0.01101643       0.09209045
O       10.67694143       1.82843312       3.92006340       1.32420282      -2.87697102      -1.40179594
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.01822127 stress="0.03127594268288551 0.006165479580564356 0.006645356692749465 0.006165479580564356 0.08810729132317145 -0.012606174430329074 0.006645356692749465 -0.012606174430329074 0.06964694056282163" free_energy=-2699.01822127 pbc="T T T" config_type=melt 
Hf      10.58010476       8.08496522       3.99555233       4.79240605       0.47890744      -1.97204884
Hf       9.12576876       0.31184653       3.70186783       1.16892325      -1.16683049       1.00955451
Hf       8.62220257       2.60400052      10.98149995      -2.14289982      -1.14043843      -0.67260264
Hf       6.32262384      10.21660853       0.58237356       4.74950446      -0.23145039       0.20241902
Hf       3.45411772       0.28792365       2.45956235       0.70512540      -1.25591086       0.77600550
Hf       7.00376743       4.05308017       7.55089114       1.81699117      -0.78446668      -0.13437452
Hf       1.46519436       8.02548337      10.75279391       2.28240941       3.12285927       2.97330936
Hf       4.66466439       5.81021551       9.91852195      -0.75161920       0.79084542       1.86824187
Hf       6.74813118       5.06695595       1.48754987      -0.61160170       1.86729511      -3.15640625
Hf       8.56319711       0.01847281       8.95064487       3.23190799      -1.40137975       5.87934288
Hf       6.95901587       8.30414657       3.56551329       2.23022393      -0.00314046       3.09345731
Hf      10.74976981      10.80241139       1.13670108      -1.97681839       0.28575318      -1.42882628
Hf       1.70587640       5.83428378       2.67083446      -2.49850249       2.48321133      -0.70466454
Hf      10.69192174       9.85769644       7.24605304      -2.65840541      -0.37344130      -3.58605984
Hf       0.88534740       2.61478535       1.50920273       1.20112789       0.10010704       0.18041617
Hf       9.63428262       5.94856605       0.87265532       1.64687464       4.01110241       1.20198539
Hf      10.06892668       3.61381188       4.11085337       1.92300521       0.56266052       0.77328892
Hf       9.53896311       6.26879277       7.23979058       1.01658689      -1.68172071       0.07728598
Hf       2.19550570       0.16244613       5.14003180      -0.19257911       0.66978861       1.00676432
Hf       4.70034699       6.34780085       6.20066137      -0.81147680      -3.06120176      -1.21600893
Hf       3.40916289       3.54753620       4.26291543       1.33819722       0.87752791      -0.65611170
Hf       4.29075654       7.62992077       2.40643759      -6.17501537      -1.86213024      -0.49647179
Hf       1.50585574       6.94063491       6.02616238      -0.30879469       1.98382211      -0.81628471
Hf       1.17533891       0.21893543       9.42234562       0.61856741      -0.26971301       2.30919918
Hf       3.98725711       8.72227660       8.29604261      -1.35546453       5.52256838       2.83667077
Hf       1.01690155       5.22984616       9.15002630      -0.45108404       1.52269827       3.52894962
Hf       6.71140227       3.04389126       4.23688903      -6.53455333       4.48545152       1.08921473
Hf       6.42676662       0.06535077       6.26713977      -2.05215272      -1.05238344      -2.41464320
Hf       3.48868736       3.01039848       8.41707429       1.63498246      -0.27405453       0.49242431
Hf       7.48878861       7.50490643       9.39450917       1.70368788      -0.59050513       6.33418582
Hf       4.73253066       2.06131732       0.06881295       0.61222033       0.88040932       2.69862491
Hf       0.09308670       2.41085278       6.92227151       2.88537339      -0.38055793       2.60241008
O        0.40180972       6.87406610       8.08548871      -0.22495559      -2.59572907      -1.94046638
O       10.71077343      10.42039393       3.25831876       0.10856771      -2.44864153      -1.53081880
O        8.64754574       4.38559833       6.56184448       1.36323445       1.85339178      -1.49364998
O        5.06710679       7.15094357       8.23509970       2.07472171      -0.69221057       1.73144282
O        2.85195834       7.14273587       9.95028687       5.33815281      -2.62599499      -2.77531416
O        4.42766934       3.85831675      10.28460098      -0.16768490      -2.36287074       0.11245487
O        3.09828015       9.33282106       2.83210232       3.12927479       2.76806700      -0.89603141
O        8.61007641       4.33046635       0.85128981       1.01723802      -0.94587437      -0.42327815
O        5.36657402       4.50244396       5.18557166      -0.81228686       0.97368595       0.60048920
O       10.32883294       4.88198625       2.66615603       1.25669312      -0.76401412       0.18115542
O        0.37602791       6.60699124      10.70315776      -2.67440647      -4.63050499      -0.74831614
O        1.42514800       0.60479694       0.36943412      -0.90901253       2.22012959       0.42415743
O        7.42266476       0.73061168      10.53400420      -0.27651884       0.98038036      -0.92961897
O       10.06298722       1.73036653       1.19886192       1.40711425       1.63147899       1.79832204
O        9.64127805      10.77516152       5.66120010       2.01790524      -0.63593473      -0.02803145
O        0.35488478       3.71790124       5.59448545      -2.03120808      -0.23390681      -0.59666860
O        7.26630270       4.79339782       3.25851269      -0.53399845      -2.94093944       2.85322893
O        9.79822703       9.49675147       9.31220197      -0.94467209       1.81002113      -5.08126057
O        1.75305171       2.29895093       8.49175771      -0.68000051      -0.11399918       0.70536197
O        3.05217626       7.36735051       7.38979488      -1.76230291      -0.31881702      -4.29747623
O        1.53440884       3.61445656       3.28181289       0.49576691       1.15984692      -1.12388587
O        5.39498317       0.58540410       1.58623348      -2.38899712       0.93575865      -0.87798820
O        7.63427187       9.06227281      10.75827140       0.02041441      -0.97885165      -2.19633524
O        9.05419573       6.52414022      10.11254351      -0.88566064       0.62378143      -2.52846961
O        7.90837204       3.57508019       9.13617571       0.80755931      -1.83048203       0.87163557
O        4.83717471      10.15865950       6.91298296       1.10515945      -1.25112969       1.64472386
O        2.47952377       7.56337240       1.34282369      -0.32966722      -2.36011925       1.09863340
O        6.38595552       2.24704099       6.23169220       0.91409121      -1.48359467       0.74984522
O       10.30257207       0.75717689       7.96033530       0.26786002      -0.45512356      -1.99796612
O        6.57150924       6.12661562      10.69906080      -0.57660113       1.08950639      -4.08959445
O        2.91339731       4.84668552       8.84300282      -1.94192649      -0.04207221      -1.16342868
O        6.72760884       3.24465978       0.43396551      -2.38151721      -2.41189356       0.82518649
O        2.90787049       5.77567730       5.29015840       1.46229560      -0.93664361       2.09490040
O        1.68089855       0.30926850       7.30004562      -2.06277726      -1.87085031      -2.60132850
O        7.10642060      10.27446337       4.46477491      -0.69777976       0.43207246       0.54586340
O        4.01567192       1.01301307       9.75785600      -0.08600881       3.24648634      -0.83913378
O        7.86898146      10.45555615       7.27757992      -1.83651397       0.41874943       0.44588918
O        2.42661017       9.67003309       9.34932653      -0.14922060       0.10555576      -1.72047909
O       10.47295310       7.36522112       1.99785803       1.95161324       0.90501693       1.99954169
O        8.81685358       8.27736620       3.77607908      -3.30061947       0.41141688       0.74149968
O        0.64559638       4.19682757       0.33113196       0.59503878      -1.37070605      -0.03062038
O        5.15572121       4.42844553       7.84023565      -2.68284485       0.89884237       0.35125184
O        1.63148099       0.56056509       3.08383710       2.28543868       0.63791332       2.36799458
O        0.51484308       9.68320456      10.69489741      -2.43440971       2.48810660       2.28774711
O        9.51717341       8.02089313       6.78006304      -0.39974638       2.06368244       0.02330733
O       10.08804027       0.87290334      10.21252801      -0.27014912      -0.32473255      -0.16802592
O        4.01454086       0.26856925       4.88097970      -1.45157266      -0.48950915      -2.16817451
O        5.18305839       7.44288643       4.54775167       1.35830314       0.09303326      -0.35574659
O        8.43169361       2.47338727       4.44885558       2.28732176      -2.50769325      -0.66179335
O       10.88177814       6.41948384       5.21343110      -2.04873453      -0.79279103       1.51956734
O        1.53122447       7.63663763       3.85184403       0.72514087      -4.41974602      -0.61020729
O        4.79690642       6.10543883       1.02493508      -0.16951106       0.54474671       0.63324583
O        3.02235292       2.25979405       1.53443306       1.48977001      -0.89399579      -1.62331179
O        5.13630083       9.68780702      10.49905491      -3.16236807      -1.68837211      -2.97226336
O        4.99181046       2.42340313       3.42766469      -0.78933763       0.84471826       0.96766123
O        2.76029116       2.48942823       5.77896853      -0.22101153      -0.46360059       0.27819753
O        7.89683124       6.77084946       1.86318270      -0.59467230      -1.11836719      -0.67242560
O        8.62331342      10.70227050       1.73255691       0.80653016       0.70350139       1.79663027
O        7.12640290       6.36584814       7.89594610       3.23271324      -2.50217251      -3.44007321
O        3.45367675       5.36423003       3.01559518       0.66479539       0.43890253      -0.24912919
O        0.02539360       3.90735177       8.14597311      -1.43803843       1.46945271       0.52842298
O        5.86664471       8.64327606       2.12868797       0.10197475       2.53594712      -2.97358788
O        0.99319604       8.87477795       5.72657220      -1.23642807       2.33421260       2.22569594
O       10.67024189       1.77965613       3.82027127      -0.76867519       0.76779631      -0.27840148
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.05501092 stress="0.05357640502651878 -0.007637738593320511 -0.009264810594095521 -0.007637738593320511 0.03228786244188841 -0.0077716923579765175 -0.009264810594095521 -0.0077716923579765175 0.04880470051482604" free_energy=-2688.05501092 pbc="T T T" config_type=melt 
Hf      10.89477612       7.84495762       3.24048340      -0.55872112       1.91060348       5.77004111
Hf       8.20031690      10.82354509       4.54881687      -0.48431616       0.70906673      -5.23953495
Hf       8.36148447       3.01942201      10.89466960       5.17065810      -3.44375232      -5.73749845
Hf       7.39730315       9.96728917       1.16620953       2.10488015      -1.60956134       1.44373882
Hf       4.67254842       0.33779917       4.13213446       3.08198788       0.83462070      -2.80813175
Hf       7.13246254       3.68582109       6.84249579      -0.92934878      -3.65097963       3.02439756
Hf       1.91985549       8.71323552       0.84083986       0.90489548       6.87206311      -1.01838623
Hf       4.98667129       7.02140152      10.26925567      -0.98939334       3.47521510       1.93129928
Hf       6.28908275       4.80869292       0.70274590       1.07861574      -1.03874069       6.59365350
Hf       8.40358314       0.81960053       8.12947508      -0.37086918       1.54368669       1.07688300
Hf       7.66269179       7.90862507       3.98231032      -0.13593581      -6.87429424      -4.29374604
Hf      11.10368757       0.51449197       1.74997296      -1.58956124      -6.36999479      -1.04952531
Hf       0.99094613       5.99659051       1.09261174      -1.18717575      -2.42922007      -1.95530565
Hf      10.16217455       9.19173521       6.53818663      -0.32348244      -0.59603591      -1.45876957
Hf       1.53070464       2.98687880       0.30706413       2.01074792       0.88123930       0.15981493
Hf       8.79017841       6.83774627       0.05017808       1.77527949       2.38425536       3.20150169
Hf       9.36906214       2.59374706       2.82168126      -1.53520828       1.81618014       4.31581466
Hf      10.06371131       5.78884711       7.04914623      -0.12738817      -3.20701057      -0.98595007
Hf       2.18367744      10.30566625       5.96913649      -1.66711596      -0.72331427       3.58656271
Hf       4.97977327       6.15502921       6.84633028      -0.13276064       0.25542311      -3.12505568
Hf       2.46746159       3.61600404       3.77833132      -2.72051449      -2.29089986      -0.64178350
Hf       3.53768961       6.17933107       2.67748912       5.78629173      -0.38822826      -1.57172290
Hf       2.10846697       6.00173857       6.00193950      -1.22297708       1.21772866       1.60405105
Hf       0.18143533      11.09024441       9.48528853      -0.80228807       0.43063020       1.27397476
Hf       4.43206765      10.14001730       9.83150210      -4.41452036      -0.75234681      -1.16773070
Hf       1.42918165       5.94153207       9.02856532      -2.87670936       1.34348677      -2.92274952
Hf       6.09607518       3.09473878       3.91622102       1.46840470       0.07126746      -3.03267010
Hf       4.85970527       0.44232415       7.35955690       4.18536963       4.49101570      -0.57287336
Hf       3.76354239       3.27000751       8.85156095      -0.80280654       0.31602633       0.92205639
Hf       7.70499995       8.68029277       8.69288378      -0.42038132       2.19583637       0.61936741
Hf       5.48715029       1.34719912       0.68474227      -2.85685448       0.29763289       0.77147054
Hf       0.59056626       1.82554109       6.63853290       2.48962748       6.42698928       4.54156159
O        1.36001238       7.28174175       7.42692322      -1.23121565      -1.86991729       0.49457751
O        1.30040235       9.61766397       2.68587364      -1.01252801      -1.52122411      -1.94068577
O        8.50286766       3.23014731       4.38668741      -0.08194310      -1.59352402       0.09873087
O        5.85896573       7.46698014       7.87333645       1.82584754       0.46016723       2.89582534
O        3.55869335       8.30894474       9.67744272       0.74844163      -1.12894391       0.61821389
O        4.78530520       5.23942006      11.03071435      -3.58885638       0.30730018      -4.04633106
O        3.67431828      10.12949116       4.98286501       0.42246076      -2.77974042      -1.54327660
O        8.85806344       4.53610246       0.78807021      -1.67881530       3.95984730      -1.24674115
O        5.77458122       4.09498569       5.48223849       0.16444776       0.77225800       0.74131100
O        7.47836066       3.51220181       2.47192088      -3.19256533      -0.58225278      -2.28419351
O        1.12534999       7.21989069      10.57540533      -0.95400202      -0.13820931       0.54871848
O        0.54255635       1.44203690      10.96381988       0.77803422      -0.86507381       0.12064604
O        7.04550956       0.42793786      11.08065118      -1.95402794      -0.54698996       0.18221726
O        8.88286391       1.71141177       0.97147077       2.53226157       0.27368980       3.99443999
O        8.56153256      10.66032133       6.30916213       2.24512806       0.12510517       4.49855025
O        0.58183230       4.16077564       4.62879319       4.59344241      -1.23988765      -0.89868218
O        4.72481813       4.35364425       2.25046418       3.27686179       1.34919358       0.98137320
O        9.93426046       9.96074170       8.45428538      -0.40103486      -0.09029627      -1.65710841
O        2.44812951       4.49669711       9.83244068      -0.37475469      -1.69364714       1.80608233
O        3.43456305       7.41652282       6.11451379       2.09717045      -2.79476335      -0.45683625
O        0.79560446       2.18320749       2.14489621       0.35614715       2.31805178       1.23348518
O        5.43347316       0.33755458       2.31410986       2.59194587      -0.73843717      -6.42292411
O        8.85619473       9.02302429      10.47771695      -3.52694383      -3.65275433      -1.75276123
O       10.29232972       6.12220776       8.91912376       0.15636711      -1.15217491       2.22246960
O        8.24364772       2.69198371       8.65439556      -1.09949899       1.10126277       1.30702468
O        3.88540745      10.04060472       7.59457450      -2.14390583      -2.30626591       0.90549451
O        2.87448934       6.88513528       0.88441726      -0.28996340      -0.84209761       2.94944810
O        6.45547023       1.76218398       7.01863334       2.90845429       0.63830206       0.61289019
O       10.08027232       1.38248285       7.30350390      -1.25769050      -1.01065617      -0.54949664
O        6.95944850       6.57752478      10.51831835       1.27764120      -0.89642307      -0.52770204
O        3.19603584       5.26622686       7.72135636       1.31241550       1.16433605      -1.79930181
O        6.52439092       2.83905310      10.82801148      -3.86198674       3.01598844       1.58532398
O        3.54617532       4.97477661       4.61829737      -1.91110346       0.45715711      -0.59705327
O        1.56758117       0.35771094       7.87681750      -2.95755327      -1.92587618      -0.08714705
O        7.27105500       9.12625515       5.10931709      -2.91329184       4.62585182       6.26296053
O        4.39098819       1.14327399       9.18611798       1.30530277      -0.58969576      -0.12919030
O        6.62828722      10.58737699       8.27096224       1.60819026      -2.58665767       0.61828151
O        3.23901545      10.28107838       0.31914675       0.45223182      -1.11709147      -0.40076087
O       10.55152378       7.24634272       1.47430853       1.44527431      -1.36907472      -1.31635809
O        9.50794839       9.02060421       4.51292945       1.45457580       2.03017428      -0.29971118
O        0.07453592       4.60619131       0.07369331       2.68486210       0.21277899       1.06377671
O        5.65311936       4.37972296       8.19010577      -0.29043834       0.94285749      -1.01617573
O        1.35076214       0.92626602       5.35558470       2.85612666      -3.81153860      -4.76317521
O        0.52604332      10.08229331       0.29069861      -0.33056967       0.15401644      -1.95338056
O        9.28877492       7.59898469       7.44808002      -2.67551033       3.62354141      -1.06568127
O        9.76243280       1.10114144       9.79599733      -1.67228651      -1.30853873      -1.43701733
O        4.44425123       1.40130499       5.68944885      -1.78619639       0.76369118       0.92708127
O        6.43916114       6.57223144       4.77003587      -0.49390329       0.44041591       1.07424387
O        6.62625746       1.21773171       4.34546200       0.86193600      -1.00694373       0.09141277
O        9.66196957       6.72836525       4.34315110       1.27672506      -0.17401716      -0.60446021
O        1.60834941       6.82908762       3.53895863       0.22648738      -0.69702721      -1.88065657
O        5.30606851       7.24354299       1.59386959      -1.78244024      -2.00315208      -0.40874159
O        3.31065489       2.29637891      11.01726008       0.87807020       0.80165882       0.03278159
O        5.86658984       9.17383765      10.47202130       3.30624418      -2.90229381       0.70040135
O        4.13980700       1.78180485       2.92296966      -3.01550226       4.79648391       2.59889756
O        2.43779198       2.50680652       7.79744276       0.15112896       1.29805258      -0.79554878
O        8.16718356       7.68417571       1.71619172      -0.38922817      -0.48347003      -1.49491591
O        9.19423493      10.49927150       1.88345557      -0.47276044      -0.00539482      -0.06696145
O        8.94233165       4.15872611       6.55476841       1.52431675       3.56648646       1.54920549
O        2.46277861       4.35410366       1.91057649      -2.96437960       2.19151301       0.91202295
O        0.67202553       4.82322938       7.28898488       0.45207526       0.34826181      -0.49174917
O        6.66769158       9.74154968       3.01168005       2.57134943      -1.16910355      -0.47294290
O        0.89114790       8.89354022       5.58333974      -1.80723744       1.48888973       0.64122915
O       10.15337783       0.82499351       4.03236622      -2.13826017       1.26723275      -3.11620419
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.91767437 stress="0.032287935548684796 -0.0014889494447926975 -0.0002480057659320952 -0.0014889494447926975 -0.016955459284155348 0.001931815375295233 -0.0002480057659320952 0.001931815375295233 0.03258769094004745" free_energy=-2687.91767437 pbc="T T T" config_type=melt 
Hf      10.92956668       7.75807006       3.09749730      -0.91717291       0.39841896       2.04352449
Hf       8.13264335      10.75397662       4.48430593       0.48838713      -1.73541587       1.10588296
Hf       8.39894958       2.97413729      10.90878509       1.45110910      -0.91185161      -2.33486868
Hf       7.33941054       9.99923824       1.20850669       0.77883752      -1.84446085       0.26008384
Hf       4.73967804       0.30122242       4.10376197      -4.43467482      -2.46960697      -0.31633650
Hf       7.13644176       3.60220688       6.91062786       0.89854979       1.38221807       0.54097378
Hf       1.98381129       8.75955389       0.94907083       1.72663795      -0.49434033      -5.75288634
Hf       5.01838489       7.10689022      10.21225477       3.71873971      -2.35908942       4.03590117
Hf       6.17796797       4.67744311       0.84573300      -2.97476377       6.79436140       3.98524202
Hf       8.41520214       0.89533227       7.99864680       1.62435948      -0.29186499       3.42464720
Hf       7.72755573       7.90509348       3.94077901      -1.52026405      -0.82873396       1.69747796
Hf       0.08741994       0.58839977       1.74867117      -3.34747808      -3.32810846       0.66355411
Hf       0.92961412       5.96977494       0.98148208       0.54461515      -0.27884910      -1.34832043
Hf      10.11007867       9.21388857       6.53967513       0.16597397       0.44369082       2.23111277
Hf       1.53783492       2.98291147       0.37403980       1.99933551       4.73584030      -0.41580551
Hf       8.78603924       6.93640889       0.00199600       0.03755115      -2.18160794       4.43800940
Hf       9.31349475       2.63842965       2.71143708      -1.66058667       2.96523131       8.98348178
Hf       9.98552784       5.88032235       7.11892385       2.53067845       2.23923917       2.58407091
Hf       2.05927067      10.32240209       5.98042582       2.67371130      -1.14819715      -1.11625900
Hf       5.02785694       6.09870430       6.76382537       5.41649874      -0.82496791      -2.03962341
Hf       2.54750122       3.57601977       3.72664875       4.58341676      -1.36736170      -5.41042510
Hf       3.48296816       6.13417053       2.71939030       4.84126849       1.47553063      -3.64090597
Hf       2.04963357       5.83345239       6.06271592       2.56451169       1.10812047      -0.95388293
Hf       0.35879436       0.02468740       9.51671989      -5.63936992      -2.64008287       2.16352861
Hf       4.45145993      10.29293263       9.75563263      -0.52092865      -4.91842916       3.90484827
Hf       1.33101465       5.95387227       9.08005774      -1.08086298      -0.45738553       1.91005003
Hf       6.09042397       2.85686147       3.95069247       2.04277340       3.86101536      -1.24829375
Hf       4.89331635       0.48524621       7.44893796       1.95804209      -0.77136850      -3.03934303
Hf       3.89181164       3.30896035       8.92932001      -4.53139291       1.83480206       0.01214893
Hf       7.62199154       8.76949533       8.67265467      -1.08582050       3.53808636      -2.57024079
Hf       5.43515493       1.39486448       0.61227255      -1.79155706       1.21600909      -3.41536785
Hf       0.79267600       1.96456585       6.65012935       4.75510719       1.78235205      -1.71717671
O        1.29451665       7.16987989       7.63638550       0.07909337      -0.06657059      -3.24212650
O        1.29209413       9.02229709       2.62679921      -0.55488681       2.02623486       1.00699578
O        8.02246604       2.86350136       4.51122180       0.88697233      -1.13975118      -0.40120659
O        6.13614632       7.67690736       8.37974857      -2.17339228      -3.51991409       0.39277171
O        3.85746148       8.37063762       9.80731987      -2.64278696       1.20921649      -0.50297979
O        4.37920214       5.21182453      10.81281047       2.71571736       0.15064491      -2.28597188
O        3.72827065       9.81180082       4.82149241      -0.71457117       2.46680192       0.49626454
O        8.71449287       4.77907451       0.65529314      -1.39952704      -3.10647364      -0.94331976
O        6.11054256       4.26420277       5.36242241      -0.85494952      -0.91870736       0.96599052
O        7.11924830       3.30076032       2.23887928       1.48554847      -1.16866576       1.84536865
O        1.14408849       7.30093410      10.46331333       0.53800612      -0.01124611       1.03366745
O        0.29656254       1.53107418       0.06614962       1.07153452      -0.23911828      -0.84506512
O        6.86475222       0.40224835      10.93128366      -0.42525935       3.18157048       1.06356304
O        9.21318114       1.63557451       1.26829577       0.27411691       1.73014085      -4.42410481
O        8.67174164      10.57139656       6.71357487       0.92868337       0.22320815      -2.20987651
O        1.17777876       4.05236408       4.58118003      -6.39447137       0.79461616       4.69872191
O        4.76683150       4.26877235       2.15421898      -0.37104349       1.82543796       2.29479458
O       10.22349345       9.74834841       8.43805948       2.43221879       1.38836154       0.92262540
O        2.05159825       4.15175411       9.85575109       0.16884494       2.03988355      -1.87936724
O        3.85295432       7.25126874       6.27603756      -3.85869445       2.81509516      -1.30792850
O        1.21264286       2.52877483       2.48114201      -1.74175632      -3.13259208      -2.71085705
O        5.27083832       0.10189398       1.82939791      -0.42655717      -1.71145942       3.82014474
O        8.56682668       8.56490465      10.26576640       0.99858670       0.55556398       1.12280843
O       10.50387852       5.80407945       9.12663691      -1.97207165       0.02553660      -2.32927421
O        8.33492192       2.85823246       8.89008194      -0.74149649       0.56780916       1.25527486
O        3.61006692      10.00149349       8.05106791       1.95745449       2.40998845      -2.36395441
O        2.85218282       6.66228150       0.93890346      -1.16930521       3.97282655      -0.30699225
O        6.63617758       1.78183517       7.21667688       0.07613436      -1.15750863      -0.73198889
O       10.28035984       1.31866745       7.07954271      -2.98201101       0.31552540       1.13026741
O        6.93670723       6.20111344      10.95852154      -0.30762089       2.02059747      -1.63750880
O        3.45662788       5.03526857       7.27109832      -2.39004499      -1.00492324       3.17427767
O        6.36278961       3.04796190       0.18951873       1.91855718      -4.12986434      -6.08940647
O        3.49775154       5.01990894       4.96264890       0.52054260       0.19087249      -3.88327792
O        1.35228641       0.03443980       7.92845887       0.93027556       0.65353985      -3.70307040
O        6.94865045       9.55277370       5.56824090       0.81543076       0.28010540      -1.96662546
O        4.38275828       1.17507711       9.19045731       2.19278247       0.42146297      -0.71774657
O        6.64168806      10.60026745       8.39502068      -0.67739960       0.46545692      -0.44475947
O        2.89602724      10.19821781       0.09627952       2.16547785       2.08064454      -0.71821601
O       10.46240119       7.14190393       1.19351227       0.63205263       1.04990259       2.41315570
O        9.59861612       9.11722695       4.61806578      -3.43768929       0.56451947      -2.54194591
O        0.00451782       4.57585414       0.11984041       1.36402672      -2.63645874       0.81300504
O        5.64402696       4.23252316       8.14387715       0.97250068      -0.21945337      -0.31173079
O        1.71376642       0.89388098       5.07078134      -1.63524647       0.16158391       2.18663881
O        0.35824587      10.10243212       0.31071857       0.63137612       0.75865037       0.70593977
O        9.04163716       7.81852137       7.59149276       0.36454040      -2.28945112      -2.44841100
O        9.53580583       0.68510604       9.74629321      -0.41044894       0.81560736      -1.43814442
O        4.09711286       1.36228018       5.87878920       2.41384606      -1.87319869       0.39460765
O        6.65903414       6.84870527       5.17299843      -0.06479218      -0.27272301      -0.22428718
O        6.56143584       0.77910877       4.12108050      -0.74206719       3.33331954       0.49254405
O        9.53914827       6.81321416       3.96378686      -0.26395819      -1.32435086       1.17413260
O        1.59586192       6.44927419       3.19704451      -3.32494410       2.15371182       1.44263713
O        4.92357443       7.61697866       1.80669307      -1.39004858      -2.26397100       0.95588939
O        3.22142267       2.40272572      10.55247535       0.86853422      -1.17039688       4.53575248
O        6.21858292       9.36290009      10.70320574      -2.41539440      -2.54524708      -1.50418116
O        4.00437193       2.23184231       3.45531298       3.03778525      -3.65474828       0.66488548
O        2.26507839       2.48911067       7.85063494       0.64711922       0.58597508      -0.20416187
O        8.14307619       7.80014897       1.86502353      -0.53063628       0.34745051      -1.44316113
O        9.00218827      10.76176712       1.90377499       0.54520373      -2.60627161      -0.38497203
O        9.09780157       4.39725276       6.79859050      -3.98061112      -2.31012101      -0.20872801
O        2.21135461       4.73293763       1.69622474       1.45001034      -5.35998979       2.85011716
O        0.55791476       4.83807152       6.64166352      -1.89887528      -0.12287771       2.62080661
O        7.00737900       9.74556612       3.14146857       0.07423730      -1.06580350       0.01445242
O        0.67391934       9.22825764       5.15492904       1.39500290      -0.08054866       3.02697933
O       10.04296626       0.93880704       3.68742000       0.04511183       2.59734987      -1.82453441
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.08547229 stress="0.06706995234791532 -0.01218230327830783 -0.0026215903511953185 -0.01218230327830783 0.03581256105294431 0.026694710698402426 -0.0026215903511953185 0.026694710698402426 0.04515570638764873" free_energy=-2688.08547229 pbc="T T T" config_type=melt 
Hf      11.00507383       9.00679395       4.17718315       1.54543892       2.23968474       1.76421722
Hf       7.88278884      10.99870386       2.79610849       1.86515553       2.20347135       3.21975348
Hf       8.26584373       2.69333681       0.67223646      -3.07642974       2.96196224       0.62025801
Hf       7.85719274      10.02553244      10.51167857      -1.26200649       2.55048788      -0.85924602
Hf       4.82146464       1.27332042       0.46165545      -0.28107630       3.07960508       2.89748401
Hf       7.47013608       4.22873610       7.83352545       2.67936368      -1.41080337       1.99919292
Hf       1.81714390       9.81615602       1.38049774      -4.31152754       7.27931655      -1.19652991
Hf       5.07454685       8.96140715       8.83818221       2.15255386       2.58177346       1.68568200
Hf       6.48871487       5.03984759       2.38240709       0.42968892      -1.10032373       0.03843047
Hf      10.40389424       3.57057537       9.35272295       2.03144377       2.73484348      -2.88540968
Hf       5.13332616       8.93389481       1.64662425       2.55942273      -0.54864993      -0.59334527
Hf       0.51709055       1.07533564       4.47091919       0.00517294       3.49229458       1.93949050
Hf       0.39145830       5.53357174       4.43170288       1.92420752      -0.58902881       0.99619226
Hf       9.33047462       7.74142420       6.47497114       2.07290273      -2.53753861       4.82603130
Hf       0.89571204       2.73436096       0.58818017       3.17457315      -1.65533979       2.90838684
Hf      10.32653026       5.64558788       1.59587314      -0.43782735      -2.79430068       0.48223277
Hf       9.35729975       3.24959990       5.45059232       0.18466133       2.62042438       0.77385988
Hf       7.94383750       6.54425004      10.11783274       1.71129631      -2.23417248      -1.63691685
Hf       3.49070135       0.01198932       3.87405370       0.29055430       0.91501594       1.33676680
Hf       4.85206161       5.39063818       5.15791448      -1.28859497      -3.22799175      -2.55437254
Hf       3.46137484       3.09807066       3.37652505       3.79756337       6.98878229      -1.81880648
Hf       3.16401435       6.49517570       1.51775720       0.80715825      -6.06265801      -1.99697473
Hf       2.66683802       2.80434695       7.07757148      -2.56178714       3.99746189       1.92349237
Hf      10.59130601       0.13649039       9.84178499       9.13184460       2.51527190       4.36060229
Hf       2.84512074       7.35779994       7.06940644      -5.11412758      -0.15148117      -2.79931173
Hf       0.26150595       7.55948626      10.11052352      -1.14081590      -1.75060782      -4.32978362
Hf       6.24505261       1.96643900       5.31972405       1.13506015       0.01378044      -0.65660808
Hf       7.83345081      10.34880047       6.93847753      -0.64002794       1.12923711      -0.20994976
Hf       4.33980733       5.19785121       8.79732745       1.35381287       2.95114465       5.46163067
Hf       6.38404171       7.56359244       5.88113708       1.99466369      -1.42685382       1.72169765
Hf       5.25375648       1.25177408       8.75361810      -0.33146646       3.70181455      -0.56774761
Hf       1.93222290      10.81012192       7.29147693       3.83110684       0.07408026      -3.11452334
O        7.64303704       7.92944820       7.65026362       4.93450686       0.47044044      -3.57630150
O        1.21085424      10.57671178       3.20777924       0.34458347      -1.53077381       1.97788136
O        9.62217457       3.44642585       7.52741045      -3.18156401      -0.98134933      -3.04794983
O        4.37926478       7.30805938       5.11942149       1.88926571       0.42425489       1.94752405
O        1.60037841       6.75855747       8.31515321      -1.04102814      -0.05073214       2.52444919
O        3.64756624       5.61284041      10.92839663      -0.97506564       2.31624726       1.72035933
O        3.97849349       0.33518804       9.96631028       2.08115352      -0.73647062       2.19830391
O        8.69341604       1.40751102       1.97620417       1.34365539      -1.89585106      -0.94034137
O        4.63345096       3.41719742       5.70219003      -0.99841748      -2.31006255      -1.81051588
O        9.55789877       5.00943022       3.27395174       1.45692029      -0.00898654      -1.69866815
O        1.94262064       7.97951443       1.26321003      -0.41142294      -4.71810207      -1.29628975
O        0.46435021       0.39691192       1.14392322       1.57188090       3.37098142      -0.51889608
O        9.55893220      10.43193928       0.12889026      -3.56570042      -2.08999446       1.37746022
O        2.21070150       1.87857221       3.35704568      -4.42451812      -6.19540594       3.39731781
O        9.27340441      10.83835191       8.78809910      -8.58770307      -2.59068721      -4.34151362
O        2.70764657       4.96814739       4.21437558      -0.63560733      -1.95852578      -0.48223921
O        5.70853801       3.21464372       1.60698564       1.56815194      -0.19434759       0.91447355
O        9.94680437       7.76138129       8.80432033       1.85670556       0.07637409       1.64264022
O       10.24479542       3.52561232       0.85956903      -2.12899783      -0.84713685      -0.19273111
O        3.66692698       5.30602486       7.03431075      -0.61252866       0.33988240      -2.03700100
O        2.33709260       1.33147538       5.77432675      -3.10509318      -1.47577637      -1.48011854
O        5.79142525       2.38135366      10.39082806      -0.29234477      -1.08621499      -2.74925168
O        7.79613942       4.88394393       0.80001510       0.67760098       0.72616896      -0.03076922
O        9.47450559       7.00575021       0.27322380       2.37960724       0.66301003       0.45738863
O        8.48919091       2.81166728       9.92334078       1.16178776      -1.87339030      -0.79239033
O        2.29406801       9.07724757       7.91001616       3.59508261      -0.45352977       2.05455824
O        5.01033314       9.13131701      10.82202927      -1.58477492       0.32349853       3.39647065
O        7.23780647       3.67211313       6.00785296       2.70893559       0.25090384      -2.17290686
O        9.02651545       5.05688233       9.03897861      -2.98438765       3.68935101       0.61818551
O        4.78120824       4.78945003       3.14842990      -2.45681481       0.04686936       1.28933326
O        0.43829861       4.99253189      10.27417303      -1.18583735       1.48701074       0.94384236
O        6.85354553       0.48519079       0.24267481       0.88308495      -2.59516744       0.37255480
O        3.36638722       9.46272476       2.57848384       3.32113566      -0.11179629       0.75919388
O        0.43155309       0.07918947       8.07738387      -2.99975916       0.80853960       1.99358667
O        7.55610028       2.24627503       3.77563523      -1.49018676       0.36391563       2.73212949
O        6.64361920       1.92445306       7.23899818      -1.26207770      -1.02702801       2.09673366
O        6.00015887       9.12991537       7.07512452      -1.79671627       2.06576404      -2.48286231
O        6.65002027      10.93682070       8.47582327      -0.07665261      -1.76466229       1.91766546
O        1.54886522       7.08494324       5.37270097      -2.36157767      -1.31025940      -0.43771997
O       10.82209102       7.32252220       3.19910359       0.69895528      -0.74653681      -0.11332015
O        0.42692164       3.14163540       4.90268587      -0.54070224       0.83193513      -2.00554515
O        6.38762962       5.75555382       9.36453232      -2.02600465      -3.21255332      -0.13201974
O        1.46364644       9.63115622       5.72912523      -0.57703602       2.43829277      -3.19213021
O        0.83335826       9.77404646      10.78012830      -0.29131012      -3.97384476      -3.13905926
O        8.13182741       7.87116362       5.06228974      -0.95887652       1.04155757      -1.07494368
O        0.65409276       2.02043402       9.95983522      -2.25417445      -0.94251255       1.50709277
O        4.90777206       0.47306452       2.45376207      -0.91651162      -1.11156661       0.99326103
O        4.67768803       0.45055872       5.41640044      -0.37596109      -0.19841535      -2.71228306
O        7.44122654       0.00337009       4.99222143      -0.19366812      -1.37727659       2.18208516
O        5.19721365       6.87247208       1.93542516      -1.17789545       2.62706877      -1.11373432
O       10.08722010       5.20548632       5.69247795       0.56237459       2.55141689       0.49037230
O        6.77183402       5.75315740       4.29383640      -2.02890691       0.52052347      -0.07011298
O        4.05424156       3.43464135       9.03613356      -0.06102161      -2.43180140      -2.22072495
O        4.37268799       7.38054165       8.37023520       0.22144946      -1.84654183       0.04876004
O        2.97979618       2.29484742       1.41636905       1.20303818       1.21953497      -3.10472711
O        3.25189324       1.30074646       8.01168099       1.03313503      -1.57011884      -0.63263233
O        7.02343684       9.33541941       2.03664059      -1.13067554       0.11854858      -0.78604584
O        9.66445773      10.25827957       3.42516542      -0.03155914      -0.54228757       0.29627409
O        6.68123326       5.80790184       7.01273265      -2.47580168       1.81836814      -2.67698594
O        1.09869726       4.80098939       1.75974058       0.48517680       1.96676610       1.10096265
O        0.95264219       3.41063484       8.14919792       3.46737811      -0.68850953      -3.20909126
O        6.86538712       8.22105129       9.79230846       1.53791242       1.83875068       1.50777362
O       10.16755052       9.50680211       6.20210888      -2.91915165      -2.11935128      -0.79041133
O       10.01045982       1.53998153       5.65800394       0.90259692      -4.36911090      -1.13227603
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.74904218 stress="0.05766587705784104 0.011524362401930765 -0.015484125025874302 0.011524362401930765 0.04870603548754517 -0.02019778143051531 -0.015484125025874302 -0.02019778143051531 0.05453359025821582" free_energy=-2699.74904218 pbc="T T T" config_type=melt 
Hf       9.73993611       8.02082148       4.46820632       0.12111038       4.17363695      -1.29874563
Hf       8.14668010      10.09605470       1.69473980       7.78662384      -3.80148573       3.95531635
Hf       8.03718900       1.95027797      10.64744564       0.76839033       3.72512459      -0.31879447
Hf       8.53132101       9.63225319       9.53616527      -1.77908598      -0.42526617      -3.44354646
Hf       5.15344142       1.99130811       1.17436635      -0.45630190      -0.67124355       6.59980450
Hf       8.23374360       4.05122690       7.42416237      -2.38407254       1.67703802      -4.19623310
Hf       1.29251466       9.09679013       1.80935540       3.51427383      -2.10213491       0.74486888
Hf       3.68997248       8.75536040       9.86356092      -0.70604904       0.64874712      -2.96587534
Hf       6.93295782       4.46903360       2.55429872       0.39095915      -0.47557167       3.99295520
Hf      10.80554557       3.58322746       9.69004561       0.27053638      -0.38714413       1.77648007
Hf       5.38951867       9.00065345       1.55853676      -6.53078795       0.10006247      -3.98587709
Hf      11.08852687       0.75557454       4.89797579       0.36549977       0.01353761      -0.34269505
Hf       0.87441550       6.20220907       3.83051840       3.46678745      -1.98651304      -0.73369768
Hf       8.66546330       7.69580914       7.20010688      -1.38905833      -1.09444081       0.99846096
Hf       1.09644446       1.97119540       1.92851659       1.33638584       1.09834947       3.05443669
Hf      10.37790972       5.48709187       1.14573539      -3.29987796      -1.52360433       1.11480754
Hf       9.85759559       3.63830357       4.31313860      -2.93171996       5.60806072       1.11122554
Hf       7.71899260       6.83433030      10.91330746       0.62582763      -1.42208027      -0.19489452
Hf       3.41080734      10.82063329       4.11945715      -0.60828905       3.00671201       1.21121433
Hf       4.77135065       5.48033524       6.13516020       2.36968519      -2.18865815       0.92168360
Hf       3.83415795       3.90222371       3.35565737       1.13662733      -3.79688115       0.48458320
Hf       3.08668759       6.27607844       0.80720891       0.82213417       0.64929262       0.68005910
Hf       1.95495762       4.27848277       6.80634157       2.75258997      -1.47830470      -1.71741857
Hf      10.99131389       0.08936551      10.48923887       6.66943215       1.02769481      -1.07191714
Hf       2.50810886       8.02506306       5.78502161       1.48936141       2.79539141       2.87543914
Hf       0.42968605       7.72952962       9.55839415      -0.75703790      -6.30777779      -2.46670600
Hf       5.87952240       1.68068228       5.43365888      -1.90570836       1.16864824      -2.54193023
Hf       8.51287342       0.42702705       6.98977123      -1.71873920      -0.46915227      -2.53056031
Hf       5.12014402       4.43528735       9.46380751       0.49510043       3.36097400      -1.41976992
Hf       6.14020496       8.21570020       4.69635344      -0.29425344      -2.05384094       1.26804119
Hf       5.57327977       0.95788076       8.84085476      -4.66757281       0.12739227      -1.75317328
Hf       2.38701265       0.50756041       7.43697852       1.94602248       0.18619043      -0.91195564
O        7.55317959       9.84639711       7.37037406       1.59943230      -2.00716342       0.93500318
O        2.33446915       8.58247155       3.35047977      -5.15312247       1.56865931      -1.98437794
O        9.29778135       2.42556285       8.90477724       0.18175321       0.24560452       0.10496194
O        2.71575830       5.88922993       6.00383831      -1.35243144       3.96473219      -3.09591406
O       10.39310707       8.03591276       7.89818057       2.58699461      -1.67879024       1.47318278
O        3.96151051       4.71144372      10.98245796      -0.43917474       0.55814998      -0.87220333
O        4.58344893       1.62699216      10.51219373       1.84717349      -0.09319467      -0.91830030
O        9.18156629       0.15501374       0.01233731      -1.77421094      -0.69950322       0.86831306
O        6.46973956       3.13746691       4.16272299       0.24301040      -0.73805781       0.66006806
O        8.89166074       4.34096372       2.62203259       3.25177417      -2.52784143       2.64978997
O        1.35746212       6.86323740       1.83252197      -3.44082571       1.23093114      -2.73440715
O        0.77887240      11.09112767       1.46122014      -0.30478891      -0.62932157      -2.29281772
O        7.92078511       8.68738695       0.46471676      -1.10716205       1.52780990      -0.96948690
O        1.88503849       1.05169467       3.53349013      -2.08235487      -1.48847493       1.31038067
O        9.95740693      10.20122391       8.25909743      -1.54827456       3.02475627       3.61568341
O        3.87094285       3.61669892       5.46764716      -0.78070976       1.85482038      -0.37925392
O        7.26694937       2.62566737       1.21172595      -1.58607912      -0.36501318      -1.91664629
O        7.90165907       7.75668297       8.91764237      -0.54438275       2.04930763       2.31672531
O        0.43731772       4.61291184       2.70249674      -1.66955052      -1.56664496      -2.33239990
O        3.56329525       5.06366261       7.92794815       1.37957688      -2.40718638       0.89585356
O        1.11486373       1.58535033       6.24660709      -0.38477169       0.06944286      -0.07733996
O        7.49075739       0.18279809       9.31631870      -1.08021995       2.00269365       1.26021807
O        7.87176731       5.66427207       1.36682365      -0.41093869       4.46693995      -3.15567851
O        9.72922715       7.10299863      10.77758316       0.90051492       1.62039123       0.45147895
O        9.20575107       4.04646194      10.98342086       1.48284411      -0.79390176      -1.01163856
O        2.77867544       8.09205384       7.73622683      -0.61251503       1.07733382      -0.35779333
O        3.09990205       8.45875499       0.82171938      -2.04601661       3.72226321      -1.55326319
O        6.34432246       5.00020120       7.35607052      -1.05386387      -1.45702973      -0.01906197
O        8.88393377       5.83335364       7.62994143       0.87942305      -1.33147948       1.57149973
O        5.14305390       3.89073844       1.89026707       0.31550781       0.09228849      -0.96494764
O        0.07220314       5.51847358      10.34287334       2.65987822      -2.24377767      -0.37704375
O        6.97488644       0.19135445       1.44152263      -6.84919436       4.37350023      -1.56335684
O        4.23999155      10.96041413       2.36994037       1.49544861      -5.20811802      -3.68131261
O        1.29632216       0.51843243       9.19096080      -1.28197819      -0.08381297       0.34887364
O        8.57314867       4.70575529       5.52053966       0.11207283      -2.62861653       1.28708943
O        6.82402209       1.71526725       7.23143760       0.25164192       0.76048425       1.61630786
O        3.95271712       8.83279346       4.56051662       4.95814130       1.53002438       1.48684143
O        3.96131147      10.47033698       8.77962661       0.38705836      -0.47300181       0.75692542
O        0.59507475       7.99716352       5.32134073      -2.98589811      -2.30893292      -2.08521643
O       10.04252019       6.55457691       3.30402122       0.72216458       1.72064864      -0.92461309
O       10.29491352       2.03594005       3.44793657       3.71664809      -3.96579043      -2.02299326
O        6.26132171       6.05825286      10.06066256      -2.83023179      -3.00662779      -1.42041842
O        2.04187373      10.29132906       5.96062301      -0.00952934      -1.22475006      -0.66433081
O        0.53183150       9.24196961      10.57026294      -0.30385759       2.55511825       2.23073272
O        7.88484148       7.22135698       5.22227847       2.49705926       3.97198565       0.30374674
O        0.11431892       2.36154885       0.28941860      -0.56498416      -0.56558444      -3.53914000
O        4.49807442       1.70538656       3.30125193       0.86883737       2.40901295       0.60155137
O        3.94112734       0.91678998       5.68297269       1.24012024      -2.30364926      -1.67272563
O        7.10179559       0.18501990       5.50612005       0.13931670      -0.71603673      -2.17866643
O        4.74653985       7.15812339       1.48379624       1.68123477      -0.87211399       0.75311368
O        0.15717679       4.98684957       5.18775637       1.79403449      -1.58265190       1.66092665
O        6.14674410       5.69410951       4.10072332      -2.30172100       0.98309898      -0.19504719
O        6.75120749       3.20991386       9.28188845      -0.37323458      -2.14888140       2.20530584
O        2.55066916       7.00567190       9.91958093      -1.52325677       0.39299398       2.04868360
O        2.85401520       2.93022501       1.75486154      -1.75286586      -0.96701395       0.12735682
O        4.02762192       1.64637500       7.82441017       1.10580778       1.46116266       1.75226705
O        6.66434459       8.79099635       2.89519963       2.73759308       1.15395925      -0.29649670
O        9.70852453       9.54539973       2.99883702       0.11743547      -2.38194156      -1.09400291
O        5.25111048       7.35045495       6.04467552      -1.46787161      -0.61215788       2.22243148
O        2.74449878       5.46283133       3.08070826       0.89478548       0.46544811       0.39678894
O        0.89701504       3.26209971       7.98941334      -1.59943694       2.01791994       2.96574618
O        5.45463463       8.87246428      10.51502401       0.57846770       0.39896289       1.78336528
O        9.85333290      10.34040506       5.17370508       0.35427127       0.86328787       2.66669000
O        9.18925271       2.22997904       5.67280821       1.33663824      -2.23942359       2.12740609
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.39226547 stress="0.051510174333209195 0.00015765665702566217 -0.005488989688046259 0.00015765665702566217 0.057365834869134054 -0.007554771829061007 -0.005488989688046259 -0.007554771829061007 0.05712837223545136" free_energy=-2703.39226547 pbc="T T T" config_type=melt 
Hf       9.73762633       8.02732230       4.50153660       1.98663413       4.81988923      -2.96142563
Hf       8.13961324      10.09488676       1.68395052       1.41333982       1.93944642       1.92552125
Hf       8.09343160       2.00086480      10.62746089       0.69576044       1.63848567      -0.65802604
Hf       8.56746168       9.56305271       9.45492604      -3.59225739       0.92296723       1.20662523
Hf       5.10787658       1.92407486       1.17386507       0.49241290      -2.16548356       3.91241150
Hf       8.21600332       4.04099544       7.44614556      -2.47718921      -0.34992311       1.28915675
Hf       1.24491983       9.13445896       1.81348813       2.98942168      -2.94919566       0.96263915
Hf       3.64284594       8.78749853       9.82074615       1.69269533       0.18591603      -1.70615439
Hf       6.92197561       4.46311891       2.59787668       3.49577928       0.08503214       2.35583900
Hf      10.74528764       3.48670225       9.66869343       2.08452401       0.22755790       1.08024426
Hf       5.39511413       8.97007858       1.59304242      -5.90410608       4.10655728      -3.76253115
Hf      11.09057863       0.71076200       4.93083733       0.47362635       1.16754115      -1.33943339
Hf       0.87261655       6.20894670       3.82334802       3.14536040      -3.77556013      -0.38289952
Hf       8.60139943       7.66900112       7.18096262      -0.77653106      -2.71754945       4.60145069
Hf       1.17273523       1.95984998       1.93200886      -1.85479872      -0.40433050       2.52799140
Hf      10.37261738       5.49951837       1.07162033      -1.34828145      -0.94394419       0.97421765
Hf       9.89108314       3.70406843       4.32551734      -0.08884097       0.30269703       0.32577092
Hf       7.73133302       6.83024601      10.90519141      -1.79932400       2.68594180      -4.86113825
Hf       3.42775544      10.86236809       4.15556539      -0.23235565       1.71236702      -1.64751678
Hf       4.80598760       5.45729552       6.11396441       0.72906876      -0.70091256      -0.51024096
Hf       3.89761114       3.94107069       3.34567116       0.48897565      -3.81284467       1.05514532
Hf       3.12208007       6.32135327       0.82833128       0.85430312       1.16109159       1.26957173
Hf       1.99568809       4.30714616       6.80459527       1.32478288      -3.19199390       1.74865436
Hf      10.95102772       0.08537295      10.45736110       2.64317820       3.86031191      -0.95014474
Hf       2.47705849       8.05781831       5.80774656       1.91088237       3.40765793       1.79519837
Hf       0.45708176       7.78413988       9.58248775      -3.83242310      -2.25567535       0.48637512
Hf       5.79343446       1.70093672       5.36195290       0.04349238      -1.30847901      -0.04677868
Hf       8.54440419       0.32211986       6.97489321      -3.55304671      -0.11395294      -2.28338664
Hf       5.10562955       4.42388317       9.49004861      -1.23029157       1.98141047      -0.63792830
Hf       6.12026908       8.17897072       4.73202494      -0.98895852       0.23610843      -2.25968531
Hf       5.58692687       0.93504264       8.82350102      -3.13087340       1.40169435      -1.46649386
Hf       2.39492034       0.58834245       7.36542116       3.32993689      -1.11545110       2.14696983
O        7.44744601       9.61071329       7.46358950       3.63305302      -0.41057339       0.58901620
O        2.36076212       8.67890591       3.37336355      -4.20635018       1.22900994      -1.13746416
O        9.17103770       2.44804743       8.90468182       1.08614753       0.29686763      -0.98942268
O        2.39685936       5.86326485       5.87112455       1.05242139       4.45774903      -2.24018643
O       10.24907044       8.23328719       8.01416671       0.42966585      -1.61665029      -1.10091826
O        4.09191494       4.87281355       0.01420802      -2.54523388       0.16852514      -1.00502287
O        4.55211410       1.73311616      10.46166610       1.66951918      -0.38245902       0.93673779
O        8.98847408       0.10605536       0.08830997       1.50857289      -0.31997584       0.84271784
O        6.64815779       3.09181143       4.30200222      -0.47146386       0.41232938      -2.10534307
O        9.20925334       4.55209555       2.74780201      -3.19948637      -0.98342600      -0.33508743
O        1.05244842       7.11106893       1.63153231      -0.64911028      -2.18611075      -0.52293528
O        0.94693488      10.97322028       1.45856881      -0.43017495       3.28813298      -0.94847577
O        7.86530569       8.81608462       0.28798363      -0.06344483       0.10433398       0.44538458
O        1.80634052       1.16471936       3.71630077      -1.07207314      -2.58126053       0.28164188
O        9.98541465      10.42185866       8.59311820       0.46905996       3.59264828       0.17299980
O        3.94636670       3.67603993       5.44470907      -0.83558241       1.02394007      -0.06886226
O        7.34953404       2.79383725       1.08273849      -3.24406131       0.79409391       1.49175585
O        8.02843926       7.73670367       9.10908923      -1.67684036      -0.40071509      -2.98649712
O        0.46103299       4.37323314       2.77956004      -0.07465323       0.64292409      -1.21247322
O        3.45828788       5.06686854       8.30785399       0.53699790      -1.87996814      -2.87685223
O        1.20837207       1.50870212       6.22923258      -1.79451116       1.46659724      -0.31590076
O        7.57961518       0.34837429       9.38557749      -2.38974555      -0.29919184      -0.96327821
O        7.83996951       5.73632271       1.17783541       0.70179980      -2.36563763       4.32530328
O        9.84890805       7.21839875      10.59459379      -0.39304671       0.39901049       1.85780383
O        9.39422227       3.89696269      10.96974745      -1.67284075       0.99232911       1.29234262
O        2.86047526       8.02977548       7.76193366      -0.62837021       0.64951335      -1.09857788
O        3.25458423       8.45498159       0.81141039      -3.18282321       2.13986623      -1.80685579
O        6.23478449       5.17816303       7.22132510       1.38076639      -2.81262993       2.45582501
O        9.02620500       5.67473634       7.92599614       0.19229102       1.29357726       0.46757400
O        5.17510061       4.26415435       1.89994294      -0.00149674      -2.77299426       0.10421614
O        0.10710767       5.45047158      10.40820235       1.98301299      -2.26661808      -0.17365907
O        6.75060546       0.37620797       1.57557261      -0.18085711      -0.69886585      -1.04179237
O        4.39388877      10.80317714       2.29276656      -0.37346394      -2.94264828      -1.31475319
O        1.28978124       0.48526310       9.25394893       0.08551833       0.23647480      -1.27424101
O        8.36167785       4.56582673       5.78845913       1.35856769       0.08624660      -4.49975708
O        6.82435143       1.58144320       7.26524661      -0.11670517       0.73833454       0.09619788
O        4.18442550       8.80919004       4.43863434       3.20630196       0.91581002       2.03483293
O        3.84191091      10.37436368       8.70288598       0.83839667       0.87847840       0.87294785
O        0.60552048       7.96809404       5.16364489      -1.82764694      -2.33853173      -0.39845389
O       10.23838768       6.68068989       3.22838567      -0.86470295       0.65501099      -0.20618001
O       10.48323199       1.87409005       3.39772628       1.17912104       0.17674999      -0.43504348
O        6.05338526       5.91881246      10.18379397       1.87803486       0.39518175      -1.03407467
O        2.17514341      10.17160361       6.02455448      -0.15396506      -1.17168985      -0.93435039
O        0.28852367       9.42262864      10.75997017       1.15624139      -4.38109352       0.09832684
O        7.96798352       7.35062456       5.06062263       1.48650020       1.53776842       1.99104435
O        0.02432174       2.18295635       0.19651639       0.95995332      -1.02776827      -1.28607286
O        4.27925229       1.56356830       3.45312949       2.85783581       3.26306640       0.76007287
O        4.01956662       0.77571768       5.76166422       0.50036931      -1.90716623      -1.22393793
O        7.09288413       0.08686068       5.49285949       0.26676732       0.13890367      -1.22966820
O        4.96410752       7.20798490       1.46216016      -0.67468769      -4.82699129       0.64450082
O        0.03046335       4.88029482       5.38618101       1.91008372       0.31943565      -0.68967652
O        5.85008393       5.65645146       4.17066866      -0.97170240       0.09550870      -0.24731836
O        6.61748717       3.05424212       9.37155975      -0.15755435      -1.22003681       0.84018363
O        2.17168735       7.05436626       9.91954494       2.14906419       0.74865260       2.56391316
O        2.88773924       2.80630519       1.84679597       0.88210670       0.22804569      -0.85016678
O        4.01601314       1.82302371       7.73549518       1.05140883       0.13863595       2.46082224
O        6.84339427       8.84398260       2.75086665       2.72752304      -0.02780206       2.78117490
O        9.77165649       9.35276782       2.99638373      -0.57065252      -0.26572905      -1.17211908
O        5.40003681       7.29538751       6.12273736      -1.38410972       0.84027454       2.43025072
O        2.74555787       5.35138200       3.03250674      -0.71624815       3.12150085      -1.00509944
O        0.81182714       3.42997858       8.03205228      -0.49473119       1.26392604       0.51642741
O        5.45196053       9.05056728      10.65666478      -1.39050618       0.09580336      -0.97369328
O       10.02008759      10.18448574       5.45162242      -0.93049145       1.12018526       1.36631876
O        9.26962523       2.25886992       5.56271387       1.21733490      -3.89628606       2.79387900
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.19964551 stress="0.03849818088669991 -0.0062797916780087375 -0.018151165160230007 -0.0062797916780087375 0.04514790423285648 0.019007730236878514 -0.018151165160230007 0.019007730236878514 0.019146308797517563" free_energy=-2688.19964551 pbc="T T T" config_type=melt 
Hf       1.62344613       7.89296676       3.99552334       3.88533568       6.32490922       2.18125947
Hf       8.82876726      10.67733752       3.98986401      -1.82957214      -2.73255628       5.37125929
Hf       8.93705431       2.50233124       2.21539859      -1.10844976       1.61782038      -1.56222688
Hf       7.29864076      11.10560882       0.81832263      -1.53379462      -3.39702966       2.59116134
Hf       4.96735465       9.39112986       3.35654130      -5.60600272       2.43814560      -2.24319851
Hf       7.11081723       4.39417656       5.40300559       2.05176974       1.09861999      -0.31098007
Hf      10.29729672       8.88654268       1.16440758       4.78421235       0.94264050       1.04980885
Hf       8.82558143       6.03801530       0.39405476      -0.34505801      -1.25125136      -3.65114232
Hf       6.42373575       8.18045922       1.02906681       0.89673207      -3.10438032       1.38028690
Hf       7.32574579       2.51052294       8.98232614      -2.71049536       1.50977035      -3.09692170
Hf       6.48755792       8.02093689       5.31887100       4.12430589       0.94082337       5.43479508
Hf       9.93224158       0.78446586      10.05290615      -0.96672553      -0.98478783       0.54588166
Hf      11.05069533       5.84045660       3.23732335       0.34495842      -1.87754213      -0.06421108
Hf       7.20664113      10.72119149       7.03808160       4.53696987      -2.36290729      -2.71037455
Hf       1.29677879       0.24397515       4.00733860       0.74027509      -1.72535734      -0.30876303
Hf       0.48915468       3.24142097      11.10428193       2.75283947       1.82243667       4.85352864
Hf      10.68560864       2.74305771       5.51039884       2.30123975      -2.30775825      -1.00500700
Hf       9.66175519       6.35117817       6.38825963       0.02561781       0.79954008      -3.90522973
Hf       3.74070271       2.69474934       4.59554355      -0.96238267      -2.91622700       0.22845340
Hf       4.13506359       5.89937797       5.01682397       3.72194303       1.74567683      -3.14163218
Hf       3.00250401       4.07118866       1.55622842       3.76912491      -2.11298328       3.12493614
Hf       2.78828211       7.75047039       0.62351356      -4.78103986       2.24281419       0.63681846
Hf       2.86114693       5.96239986       8.45043500      -4.66884539      -0.89091993      -2.12615781
Hf       0.84074512       9.86291180       7.05875356       1.61462814      -1.76573127       0.33249772
Hf       5.17851091       8.97495972       8.87575785      -1.25963254      -3.77585073      -0.63761588
Hf       5.14836501       5.52829917       9.95754088       6.31884007       3.57037714       2.18874452
Hf       6.18834427       4.28357251       1.83013921      -1.49549647      -0.05464240       2.90964508
Hf       4.05274317      11.03848142       7.30304406      -6.19312351       0.68526868       0.30210739
Hf       2.36153986       2.87811480       8.27799699       4.46440386      -0.94965561      -0.71551992
Hf       8.86753427       8.38648487       9.00879494       1.76617018      -1.67987380      -2.16176369
Hf       2.18027580       0.26399023      10.72858191       2.73065603       0.17211593      -0.81497795
Hf      10.48143370       4.42855360       8.55479637      -0.64028058       1.71908313       0.13748096
O        1.61551678       3.63232557       2.80681535      -0.69038656       2.65482395      -2.76416937
O        0.79566489       7.75616159       0.14847804       1.31871175       0.83012755       2.46646500
O        7.62754735       4.04757279       3.31718381       0.13373629      -1.10327293       2.14318859
O        2.58262512       8.97951009       7.11601149      -0.69249351       1.97120218       2.04055383
O        3.41934315       6.67327537      10.21337306      -0.92557668       2.35649957       2.33682353
O        7.71042658       0.82647790      10.17913853      -1.31048463       0.72245886       0.29272395
O        1.43684797       6.69411783       2.47704427       5.20553966      -2.68482543      -2.09393790
O       10.85166889       0.46626991       5.54425416      -0.71526105       0.81391271      -1.46638320
O        3.81679633       5.41616996       3.07052278      -0.45660778      -1.60862779       0.49278278
O        2.24762035       9.72854038       3.14464073       1.19104126      -2.64967236       2.62059786
O       10.17169502       4.35932368      10.46177673      -1.81750406       0.36050855       1.76436461
O        9.46470643      10.21773960       0.01410639      -1.57714075       2.09248492      -0.92982493
O        0.42719166       0.02105439       9.56850821       1.67609016      -2.27471657      -0.84146051
O        3.87549844      10.27176939       9.67801253       0.47471388      -1.07350260      -3.19543830
O        8.06767734       0.54239829       5.44308983       0.62176322      -0.02012237      -0.40750679
O        5.80688962       6.46024929       6.11246492      -0.98133681      -3.68395791       0.01735869
O        9.92137000       2.44902410       3.74529528       1.23546638       0.74824475       2.85855598
O        0.77196283       3.77345074       7.37340127      -0.53761538      -2.94297577      -2.58876257
O       10.33787613       1.76195661       0.85106588      -0.45434901       1.67983949      -1.70920623
O        3.00216957       5.51697497       6.30644671      -3.47366967      -1.52543817       4.83301757
O        1.29039104       2.28094163       4.42740832       0.52013064      -1.15847019       3.06940595
O        5.86410545       9.10993506      10.59817104       1.78552542       2.76881161       1.21047490
O        7.20515030       9.09547602       8.05575533      -5.38807677      -5.29531027       2.57400945
O        9.62302661       7.76814858      10.68556687      -1.93934040      -2.27020535       2.93376021
O        6.61821682       4.18464343       9.62426831       0.97241583      -0.83103195       0.23504591
O        5.33331272       9.47324768       6.85575502      -0.70468066       1.98986000      -2.02513626
O        4.59042493       8.12448353       1.78612785      -1.21261699      -0.15486630      -1.55157821
O        3.25253392       1.37029771       9.05463014      -1.04017626       0.00994114      -1.53296161
O        9.31532659       4.27406280       5.97547325       2.77366331       0.85866949       0.04369171
O        7.39989839       6.31559353       1.54229331      -1.07410151       0.49447921       0.41940611
O        4.01521541       4.29544109       9.36499972      -5.47856681      -2.64511370      -5.08677035
O        4.85886333       5.39324453       0.77617964       0.47621889      -0.65504619      -0.87136710
O        5.36692413       3.91788502       4.69593825      -1.41915833      -0.22597353       0.23898275
O        2.13526044       0.35444315       6.54593581       0.87316804       0.17790712       0.75434229
O        0.74169708       9.13667921       5.28666079      -1.13351310       0.21029806      -0.83447588
O        3.81715443       2.91865899       6.64440560      -2.31255646      -1.77505660      -0.91683093
O        9.18211499       2.35885498       8.90182900       2.53882542       0.84026584      -0.32649830
O        8.90366927      10.04207500       8.21780649       4.42815113       7.53807694      -0.04041262
O       10.89630827       7.79733891       3.01315034      -4.88293596       1.99959774       0.76092995
O        8.25251453       8.92740032       5.58262275       0.15748959       1.77033878      -0.92403301
O        5.53723229      10.64263537       1.66779060       2.54881166      -0.48516636      -1.62252113
O        4.31926255       7.00382974       8.15878626       3.84284221       2.30971197       0.67149625
O        0.28280837      10.59199722       2.10341888      -2.84069749      -0.09111021       2.19186752
O       10.79243296       8.11331472       8.05739501      -2.09989756       0.85219749      -1.70930995
O        0.42113214       5.78133341       5.23576707      -2.45429242       1.71114273      -1.03963049
O        8.01926478       9.25369390       1.87800907       0.02538840      -0.23548463      -1.36581230
O        3.81646733       0.66261135       4.03249384      -1.11842778       2.80374965       2.09551566
O        8.00419950       6.38915033       5.12948556       2.14223116      -0.85392599       1.87890019
O        8.46501778       0.57645244       2.45199688      -1.87248929       2.68337208      -2.74818540
O        6.15188538       7.68976483       3.62089162      -1.33083230       0.38234703      -4.57261539
O        2.24276742       4.50987891      11.02321209      -3.57699015      -1.33025802      -0.21692666
O        6.89225934       7.09640806      10.28195131       0.82193079      -1.54999844      -0.09476540
O        4.89989259       2.81095752       1.96454485      -0.36125453       2.40069652       0.59843408
O        3.60509925       7.78103570       4.88678498      -0.47019515       0.87932149      -2.11010249
O        7.48425868       3.18123147       6.90378504      -2.16134048      -0.79943142       1.92149872
O        0.76954730       2.26072052       9.60209974       0.10381347       1.28036648      -1.97735703
O        9.83848143       5.36978595       1.82400216       0.60802670      -1.30050074       0.42124956
O        5.81983084       0.67334398       7.71114512       0.12056226       2.74435007       1.70857895
O        9.14761466       5.98141704       8.18365260      -0.11714239      -0.34568252       0.31948059
O        7.64884876       3.42344966       1.00461167       1.32960450      -1.25196856      -2.63701511
O        2.68384166       1.71438155       0.81968795      -2.32838881       0.96744299      -0.85266856
O        6.36597432      10.38656948       3.88720585       3.21995375      -0.36530838       2.94893428
O        0.78804699       5.59676468       9.12288494       1.08968056      -0.33202147      -1.80663944
O        2.19271919       9.79345607       0.62077203       1.98547796      -2.12459181      -0.81507661
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.54713323 stress="0.07522075044998684 0.002747206177432695 0.005484852098024074 0.002747206177432695 0.07732198209092729 0.011211457767390735 0.005484852098024074 0.011211457767390735 0.04739269723714096" free_energy=-2692.54713323 pbc="T T T" config_type=melt 
Hf       1.21200974       8.35821912       4.65360354       0.51638982      -1.65069235      -2.62974001
Hf       8.10080702      10.92532555       3.55553519      -2.25074260       2.67343623      -1.36414103
Hf       9.97062216       2.22711045       1.44469146      -1.93507247       2.92471464       1.00647339
Hf       6.26847765       0.17908134       0.22878058      -0.42987110       0.97814713       3.31963079
Hf       3.96666579       9.77064994       2.21560541      -3.19508629      -2.89182533      -0.99131709
Hf       6.80444543       4.46119211       6.18593597       2.44102490      -0.53261567       3.29478504
Hf      10.09654409       8.93866655       1.93329255      -0.50903069      -2.67025715       4.47258862
Hf       6.94665112       4.89366279       0.04310056       3.67350250      -5.35218994       0.20656448
Hf       6.80147631       7.55655724       1.84206166      -1.90556517       1.61193719       0.75789488
Hf       5.99839024       1.87917257       8.84186642       3.91636595       8.92972940      -2.51568601
Hf       7.47170444       8.32605611       5.07285342       0.40100499      -6.53822482      -4.22795957
Hf       0.10208058       0.90547654       9.86782627      -1.10949591       2.03020239       2.01057130
Hf       1.16720664       4.56154783       4.37623113      -0.94170310      -0.98577962      -1.02389581
Hf       8.72977986      10.85298656       7.31500661       4.31863312      -0.31937143       4.54715410
Hf       0.87176273       0.69475991       3.74421553       0.29963611       1.19082187      -2.79424090
Hf       0.82980978       4.29105978       0.27065022       3.42857308       0.45976781       1.10244747
Hf       9.82908603       2.93128010       5.37219303      -0.61634684       0.76678682       2.23474691
Hf       9.50161595       7.24510758       7.05880621      -0.20359769      -1.31657594       2.21139565
Hf       4.18451525       1.47430753       4.67641246      -0.58629425      -1.10036189      -1.94342163
Hf       4.29971232       6.45445112       3.94229684      -0.01563387       2.52011568       1.67003050
Hf       3.33723532       3.45470907       2.11886049      -3.82309513       0.60673958      -4.35446364
Hf       1.71607365       7.97822542       0.22255311      -0.90507707      -0.52226034       1.52198711
Hf       1.64249241       6.94284939       7.70250546       0.55747192      -2.98178586       2.07840982
Hf       1.36379878      10.85357114       7.33825537      -2.05534962      -1.03150518      -1.31943187
Hf       6.17849968       7.04770238       8.60981461       2.59748635       0.67072228      -3.26899423
Hf       3.92731652       5.22878663       9.55820333       1.98740423      -4.61507604       1.41038470
Hf       6.58395318       3.53971182       2.91667044       1.71786841       0.61710792      -2.01447666
Hf       5.66189997       9.99620371       6.79121075      -2.17237162      -1.48305418       0.28163267
Hf       2.42952497       3.22381365       7.23017491      -0.95423739      -0.91420894       3.85551063
Hf       8.67637464       9.07655946      10.18340710       0.91949070      -3.22251633      -2.65829528
Hf       3.39287946       0.25398691      10.29315744      -2.63800096      -1.32348072       3.29790072
Hf       9.86536454       4.12303429       9.15167141      -1.54649566       1.55383461      -3.21548608
O        2.41964439       6.21950595       5.48252162      -3.00211788      -0.90120654      -1.68821531
O       10.71531857       8.46652805       0.31447909       1.96694159       0.45637258      -5.20156224
O        7.78445911       3.45291945       4.38398720       0.32029990      -0.26107248       1.61569711
O        1.99283837       7.87024104       9.37389563       0.07643388      -0.84777722      -0.31961909
O        2.59754768       5.41098470      10.81837904      -1.39728888       1.97340084      -1.52471195
O        7.02361189       1.81294153      10.54921777      -1.15113498      -3.55932586       0.34239234
O        1.91759847       9.34578494       1.44244976       0.11722917       0.54210243       1.36141117
O       10.16564516       1.72628923       3.51196389      -0.50995817       0.05039861       0.20590809
O        4.34094762       4.94702913       2.92549426       0.61087068      -3.45410005      -0.96079597
O        2.83417341       0.12100768       3.15788985       0.70558312       1.08924042       2.03825873
O       10.55178791       5.34876576      10.59822113       0.64078296       0.58285815      -0.65203809
O        9.44012566       0.07035487       9.64195305      -0.23663350      -1.09636500       1.62519930
O        1.35183123      10.49281733       9.55928674       0.96479116       2.37155820      -2.01848061
O        5.12625731       0.41525544       9.36773114      -4.63192132      -5.39240558       2.90026138
O        8.51008613       0.32981129       5.62332190      -0.32423847       0.27616206      -5.00823987
O        6.10619779       7.23031353       4.24019915       0.64933510       1.17645593       1.59958593
O       10.43262805       4.79337372       4.96778207       1.52013098      -0.28046282      -1.50829251
O        0.70603758       2.83301779       5.56656847       1.54565825       1.31122941       1.12313821
O        1.02290320       0.95192609       0.78638811      -4.69545096       0.34447021      -2.53199649
O        1.55466261       8.64948698       6.86263293      -0.46583370       2.84089770      -2.33211853
O        1.76215210       2.69991594       3.40311025       1.48480654       1.06374232      -0.81068362
O        6.79486031       9.01879770       9.68551679       1.40067105       1.31100245       1.50389579
O        7.41337321       8.55988234       6.96157257      -0.75967406       2.79144627       1.51289844
O        8.43917166       7.39804468       0.37156485      -2.44729014       2.62978459       1.33798984
O        7.82812337       3.89829947       9.36595862      -0.59084932       1.83810366       1.81585129
O        4.69532223       8.26314708       7.57577436       2.40093857       2.19888744      -0.36151572
O        4.64112694       7.25273047       2.19787380       1.06981314       2.76454059      -1.92104635
O        3.91385192       3.26427176       9.23054121       0.28904123      -0.87866424      -2.69641407
O        9.44442945       3.31781871       7.25117477      -1.08069571       0.50242290      -2.35336122
O        6.78339803       5.77170063       2.33420235       1.33930036      -4.16820828      -1.98069186
O        3.00074271       5.36295779       7.92361827      -2.80233108      -0.23307781      -2.23109235
O        5.45134651       3.78408106       0.25940299       0.51147989       0.92725176       1.62001156
O        5.30259190       4.60584021       5.34197104      -3.00975240       1.09045503      -4.55491606
O        2.71976729       1.08794508       7.45422130      -1.12458342       0.83542779       1.50323712
O        0.68720744      11.08850177       5.49101755       1.77525973      -1.94005801      -0.24613262
O        3.27017856       2.78625135       5.55272355      -0.73898028       1.78217836       1.48249646
O        9.90183277       2.96809798      10.64891904       2.52960542      -4.64540362       2.04667539
O       10.40841772       0.91135913       7.24313602       1.70620098      -2.24698505       2.33686523
O        0.52447163       7.65933503       2.64174332      -0.90508841       1.07161482       2.99595384
O        6.45900071       9.95065408       4.84695765      -0.09371207       1.30883892       0.43524106
O        4.24319092       0.75020978       0.80872784       2.57888333      -1.09340881      -0.44166284
O        5.70914092       5.26814111       7.63588522       0.85154601       3.93276900       2.77417690
O       10.69930993      10.41587045       2.96672844       2.59827264       0.58221332       2.76557187
O        9.75153334       9.15598252       8.18805912      -1.53581914      -1.34928909      -0.44664990
O       10.30925261       8.01296745       5.34441667       0.49138517       0.38146895       1.09771016
O        8.73966311      10.67529565       1.81445925       0.68139377      -1.50623006      -3.97208403
O        4.14055997      10.94354844       5.62959602       2.24993245      -1.47251701       2.35177348
O        8.15778515       6.39256974       5.94649530      -0.34467610      -0.31729410       0.33130358
O        6.93692960       1.03449754       2.41162030      -0.25419069      -0.45212899       1.90873617
O        8.11274769       8.41270620       3.08861605       2.16100280       1.91881797       0.47206795
O        2.13779070       5.17411061       1.81272671      -1.88680273      -2.21255251       2.92202189
O        5.82213651       6.00582653      10.21655011      -3.05637998       3.56760869      -0.77367625
O        4.80044890       2.51749150       3.11011485       1.43533673      -1.25350000       0.66309697
O        3.15474201       8.23520311       3.93394275      -2.02967720       1.70347691       0.73329473
O        6.11578314       2.75532971       7.06945820       0.30208379      -1.34947601      -0.33565680
O        0.55705638       3.09266903       8.64974590       2.17248791      -1.20214044       0.65292126
O       10.74253445       3.98175429       1.79286248       0.58779794      -2.21745137       0.94148219
O        6.89242973       0.17457874       7.90413535      -0.65909698      -0.23339854      -1.27387528
O        8.12235369       6.75026769       8.84274113       0.57199920       1.36702981      -1.30433336
O        8.16147136       3.20218767       1.56921807      -1.31768753       0.66998752       0.84830911
O        2.52121281       2.79193378       0.27730288      -0.27670923       1.21133886       1.61756920
O        5.89233533       9.63338692       1.71752305       1.16020040       0.65539509      -0.38157701
O       11.00817824       5.81777175       8.10424453       0.12048780       3.47847817      -2.93885560
O        3.73082413       9.39970965       0.24771201       0.75880604       1.88278997      -3.67126715
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.2703796 stress="0.07784345222671221 -0.0007763329859219476 -0.004863336768769807 -0.0007763329859219476 0.030219415594658013 -0.0145113119665864 -0.004863336768769807 -0.0145113119665864 0.05120775938487593" free_energy=-2687.2703796 pbc="T T T" config_type=melt 
Hf       1.49308458       7.18466794       4.81642277       0.99581944       1.29710219      -4.10101926
Hf       9.16363163      11.06161556       3.75205968      -0.82241461       3.46277441      -3.91526837
Hf       9.70230805       2.56638323       1.83627916      -1.38909864       1.75726890      -1.66063216
Hf       6.71048835       0.75007905       0.73879061      -2.70222180       2.90975930      -1.93958562
Hf       3.08426429       9.54580970       2.91995245      -0.69813401      -2.73029788      -1.45443966
Hf       6.72084366       5.04691933       6.73119808      -2.86726327       2.54598807      -4.88313038
Hf      10.74204895       8.58768680       2.33099020       1.13943363      -0.81537848      -1.17009847
Hf       7.28116672       5.52485233       0.92395324      -1.05716281      -4.32035371       0.38038457
Hf       6.25905303       9.15459943       1.44182064       0.82054113      -3.61239068      -1.18251829
Hf       5.80778710       1.89317943       8.08788502      -3.45875072       2.79206230       2.04214878
Hf       7.50228442       8.53968366       4.88920739      -0.94097169      -0.31402126       0.95518805
Hf      10.84121895       0.93198999       9.43647467       0.11694866      -3.71762825       0.15949829
Hf       1.46374085       3.91771019       5.14155041       0.05804560       0.71274521      -2.93016731
Hf       8.82143838      10.95256342       7.12916387      -0.49386363      -3.07875861       2.65220063
Hf       1.17479876       0.14617236       1.02556676      -0.77636180      -0.15095003      -0.09027559
Hf       1.40251081       4.75883184       1.83676288       1.98463261       2.72066267       2.08646817
Hf       9.24098227       2.84915439       5.90173251      -0.33728819       1.84363486      -2.47619448
Hf      10.08808837       6.89266576       7.20411131       0.41134597       0.89799641       4.50441144
Hf       1.24661759       0.75222600       4.77391290       0.54131795      -0.90142187      -7.12808787
Hf       4.71516425       6.47241733       2.75044135      -1.35949094      -2.16284603       2.65136019
Hf       3.75519774       2.59856078       2.18523614      -0.03819728      -0.49016291       0.05915689
Hf       2.94063563       7.84611934      11.08545046      -3.49219196       3.04349157      -1.88792032
Hf       3.05285881       6.35495857       7.83241482      -2.80522158       0.58397862      -2.77337974
Hf       1.41776836       9.56822031       7.38056786       1.80121511      -3.59056936       4.45653150
Hf       5.70433387       8.94428778       7.93020517      -2.99303218      -1.39995559       3.22582394
Hf       3.51476073       4.17184116      10.00755568       2.94976746       0.97346578       3.94995236
Hf       6.32545156       3.49190706       3.66926875       0.45988252      -1.08156386       0.87645662
Hf       4.99586033       0.24275179       5.14320430       1.07844046      -0.33126971       4.20171669
Hf       2.42653264       2.24038911       8.07078608      -1.45091068      -4.31066292      -1.57128001
Hf       9.31234214       9.31955206       9.84108978      -0.26941016      -1.79107000       3.84890997
Hf       3.67525785      10.74969083       9.41645859      -3.69193215       5.17623009       4.87915295
Hf       9.03309480       3.36105545       9.06230657       2.65617293       2.32250218       0.61954633
O        2.54690953       5.07376378       6.04131942       1.20416439       3.40840078       1.73238082
O       10.55507203      10.60577405      11.02735970       1.23178292       1.68180926      -2.18513864
O        7.73787494       4.21159295       4.91845415       0.51820661      -0.97133802       3.67227780
O        1.93677327       8.90541380       9.38340822       0.98486850      -1.98309395      -1.87717797
O        3.36454395       6.28614151       9.89914045      -0.09936805      -2.86754580      -2.97300921
O        5.04944326       4.69990514       0.54859344       2.47564452       1.78410192      -2.64309668
O        1.77200991       8.77333505       1.61357954      -1.99654711       1.42236477      -1.50861988
O       10.53790356       1.54210315       3.03216896       0.54316140       1.59468074       4.63225164
O        5.39979134       5.64275128       4.83500799       2.43174342      -1.23253935       0.47605181
O        2.42397061       0.76145801       2.71037510       0.22742025      -2.55681470      -0.73469275
O        2.27153323       6.37695731       1.10207368      -1.23700548      -1.45517965      -0.79446992
O        7.76021346      10.44199403       1.65948761      -0.11177904       1.96234626       2.17399037
O        1.49297361       0.42467273       8.47224425       2.06779276       1.62068308       0.42922465
O        5.23167410       0.46017261      10.38126959       5.32329853       1.66107445       0.38235266
O        9.66408652       0.71300680       5.49103222       0.46400367       2.23593541       0.87446538
O        6.06224019       8.43964251       3.51341519       0.54812343       3.03150612       3.54442949
O       10.60941216       4.02236246       5.14761215      -1.39473337      -1.40763459       1.52451638
O        9.54616236       1.82142591       7.83667695       0.25284229       0.68956906      -2.00700313
O        0.74656245       1.98495535       0.57508423      -1.75233579      -1.33256937      -0.34125183
O        2.48461240       8.09308250       6.19716787       0.26147425      -0.07643007       3.66651232
O        2.11975541       2.92727066       3.59948035       0.79786206       0.99651167      -1.31302074
O        7.41197612       9.22734628      10.70388573      -1.30837559      -0.40795294       0.09016129
O        7.56359133       8.92040089       7.79911687       0.55477140       2.90297421      -0.57765433
O        9.70904668       8.24044668       0.60768720       1.15607712       0.44413547       1.89148557
O        8.88922678       4.85721566       0.10234116      -1.33211744      -0.41385588      -1.62266238
O        3.87452432      10.27246249       7.69497975       2.10444587      -3.55776856      -6.93940301
O        4.15187196       8.05346999       1.41063731       3.79170835       0.72669266       2.00709208
O        4.21632592       1.49876978       6.95282983      -0.13972585       0.77655834      -0.41926768
O       10.03549665       4.88893970       7.95968508      -3.91340696      -1.76812772       0.00197010
O        6.52855608       7.02647138       2.10884695       2.25269904      -2.61509728      -4.09777153
O        2.54655798       4.07595695       8.19311443       1.04359293       3.73004183       2.74642469
O        4.61056640       4.15652818       2.95405180      -1.78519187       1.53959623      -0.00245020
O        5.01761659       6.96190090       7.76394376       0.09951554       1.73736325      -0.35571044
O        0.89883766      10.67087546       6.03080561      -0.20877015       1.64660498      -1.31733120
O        1.36399949       9.13818682       3.89319384      -0.12516762      -0.15057792       0.37612121
O        1.59554214       2.07418101       6.00516253       0.58796310       2.01532895       2.70370256
O        7.68649915       3.27236272       7.29527444       0.05218080       0.04273704       1.96198900
O       10.85747095      10.15266085       8.26183707      -5.05854817       0.57488658       0.53982977
O       11.06583248       6.99787285       3.43993613      -1.81862505       1.33045530      -0.02660174
O        7.07974587      10.72049250       5.37757956       1.29421810      -3.80736187      -2.92920973
O        3.68082599       1.89118499       9.62182779      -1.06546733       4.13179597      -1.93846254
O        5.20213822       3.90010819       7.66002780       1.96782367       0.79380675       0.81373556
O       10.76615987      10.77448886       2.39481160      -0.64595097      -5.62334804       1.29731806
O        8.70018600       0.13189270       9.10761650       0.77433317      -2.10498010      -1.25979052
O       10.30105158       9.03134339       5.86277934      -0.67698777      -2.90129557       3.60656041
O        8.27021549       1.98431045      10.64130314       0.14082589       1.34389450       0.54219269
O        3.39975138      10.28811047       4.67596749       1.95627129       2.77402195       1.44651285
O        7.62847403       6.98045124       6.46543311       0.73868008      -1.98039114      -1.70026683
O        7.97987820       1.87601807       3.47446557       1.72774289      -1.29973126       0.06780096
O        9.09601739       9.14227634       3.98550858      -1.51146322      -1.20518592      -2.47199206
O        1.88175481       5.71083469       3.51910095      -1.70045789      -5.97087250       0.05805242
O        4.48813042       9.27129156       9.96230706       4.86808414      -7.21794181       0.11141446
O        5.66522886       2.28087677       1.76353708      -0.45729220      -3.45783232      -1.38921297
O        3.30839454       7.21502166       3.75291462       1.18811319       4.22676260       0.44050198
O        5.23573108       1.76878710       4.18839706      -0.83584602       0.82734525      -0.30320914
O        0.40357746       2.70626392       9.14921979      -0.35214594       0.93101303      -0.43967402
O       10.83019553       3.98803529       2.22140425      -1.73471961       0.79462668      -0.16842510
O        6.43018214       0.43662073       7.25239736       1.79974119      -1.73409334       0.21653273
O        9.84650641       7.59718163       9.01867686      -0.73273221      -0.04593921      -2.69368524
O        7.29958055       3.83225337       2.12242074       2.76999829       4.53005291      -2.83739778
O        2.79730298       3.76997712       0.67089180      -0.64096290      -1.54451787       0.68680210
O        5.00459018      10.55360008       1.68277147       0.62984149       0.56635091       0.80337064
O        0.83029084       6.52692907       7.75707773       1.01987898       1.27581907      -2.19863489
O        2.56799491      10.50654385      10.92876251      -2.58481730       1.69780734       4.16335974
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.42393949 stress="0.06834718989053919 0.0004427361258372446 -0.013676356617324073 0.0004427361258372446 0.014207007825787892 0.010284317562799378 -0.013676356617324073 0.010284317562799378 0.03692171049809892" free_energy=-2691.42393949 pbc="T T T" config_type=melt 
Hf       1.55756986       6.95324691       4.79721587      -0.92280139       0.56678688       5.68288782
Hf       9.03072138      11.09798648       3.72339206      -1.42056268       0.89437082      -1.25258418
Hf       9.91809099       2.59289224       1.71591015      -3.88927713       1.69841463       1.42978234
Hf       6.73707711       0.84571801       0.63086065      -2.17431561       0.51549839      -1.57898236
Hf       2.97278841       9.29939881       3.16123750      -1.30728976       4.51447376      -1.93232653
Hf       6.59031205       5.07693639       6.47944209       4.77695106       1.12630089      10.99086482
Hf      10.84491871       8.47315406       2.42372158      -2.27834855      -2.06925608      -1.26489036
Hf       7.16500941       5.42047652       0.76717688       2.57007879      -1.20464812      -0.35644337
Hf       6.43292878       9.05959981       1.39842462      -0.07828792       0.26716367       1.86353718
Hf       5.73016055       1.93344638       7.96815290       1.01921218       2.71959225       3.21436836
Hf       7.60172433       8.51600270       4.95584895       1.41171650      -4.62796730      -2.00430858
Hf      10.82116933       1.02886776       9.41427588      -1.05174651      -1.38787344      -2.41890523
Hf       1.38431524       3.89003757       5.30077729       6.68346593      -0.38639328       0.84713086
Hf       8.80668965      10.85525114       7.13447942       2.86863198       5.47934238       0.08915245
Hf       0.87782736       0.29334850       1.07292411       2.48073724      -1.70564535       1.65771302
Hf       1.43914165       4.91272829       1.89594050       0.56543647      -3.72363394       1.75516868
Hf       9.24611599       2.92560222       5.99582255      -0.21966832      -0.75202510       0.32590134
Hf       9.98897313       6.71083723       7.24770115      -1.11797892      -2.27110622       1.72561404
Hf       1.12393236       0.71763592       4.67090286       2.81384589       0.31099028      -2.47436034
Hf       4.64083015       6.42788680       2.84186305       2.71572643       1.23929033      -0.04086499
Hf       3.76601012       2.36825250       2.32555769      -3.63002511      -0.35784185       1.98980111
Hf       2.81607925       7.95252547      10.93453913       1.61325799      -3.11351644       0.59480961
Hf       2.98249638       6.37618446       7.87227069       0.58090370      -0.86732359      -4.04284939
Hf       1.50933824       9.78779608       7.46415708      -0.94587650      -2.97548399      -1.66782662
Hf       5.77812592       9.04647887       7.96306894      -2.26104997      -1.90498593      -1.07459038
Hf       3.59479059       4.26496352      10.03094995       2.20445946       1.81108487       3.08729032
Hf       6.48956525       3.48860705       3.66129587      -1.02565726      -0.82950538       3.44010975
Hf       5.12729285       0.36174348       5.12487510       0.11644482       2.93484114       1.87313335
Hf       2.47470517       2.28865905       7.95880493      -0.39580040       4.42350157       5.70941119
Hf       9.16578735       9.37612533       9.83972635       2.71162757      -2.63595277       2.25554342
Hf       3.65221202      10.68346213       9.52756071       5.01899653       0.39941202       3.54988410
Hf       9.00435754       3.30797334       9.10424064      -2.54677221       1.63628515       1.08368619
O        2.79186280       5.35516951       5.98092310      -0.32782372      -1.59202764      -0.82394011
O       10.58818705      10.83457828      10.89643401       0.81556521      -1.23079761      -0.75317121
O        7.96341427       4.11714237       5.36904342      -3.32520557       0.34583207      -2.66301809
O        2.17665424       8.49589921       9.12204101       0.06399992       2.37852586       1.06280112
O        3.39685168       6.18294864       9.77239802       0.47443491       4.05241004       2.91694976
O        5.33445378       5.18926709       0.60933409      -0.65297152       0.21110578      -0.76079337
O        1.75694329       8.83266662       1.32832966       1.02151429       1.44641393       1.90993114
O       10.77068047       1.42657308       3.59445381       0.26740559       0.33401703      -2.44136186
O        5.66334260       4.99268483       5.10808728      -4.71898928      -0.19508948      -9.10880580
O        2.38233322       0.39883150       2.48799960      -1.46509968      -0.13754283       0.20316654
O        2.08763517       6.32418354       0.83086898      -0.08728588       0.43069860       0.80300745
O        7.67201012      10.88138705       2.24756126      -0.89622063       0.41395630      -2.80452541
O        2.06747759       0.38799346       8.58837535      -1.64239819      -0.18749156      -1.98552386
O        5.55213119       0.37276545      10.08935739      -1.46184372      -0.12374307      -2.34359093
O        9.59828923       1.02840458       5.56408996      -1.50687590      -3.14606137      -1.03562266
O        6.02424769       8.18791239       3.76715640       0.66836719      -0.76236552       0.24589986
O       10.66908428       3.94916509       5.35280708      -1.10079171       0.21050913       0.11978676
O        9.66530234       2.00122501       7.63357488       1.36512847      -2.00170116       4.92415786
O        0.01622023       2.01349379       0.31239157       0.64474920      -0.31887268       0.61523865
O        2.81529129       7.79961637       6.67241199      -2.60138806       4.83851779      -2.52166049
O        2.20345415       2.81924474       3.71338364      -1.78315776      -0.96148412       0.93947766
O        7.56537717       9.28225389      10.93518625      -0.26255241       1.06081302      -0.32402032
O        7.79197393       9.43691596       7.51218155      -3.32267906      -4.86666115       0.29218544
O       10.49519043       8.07190626       0.46228568      -0.78789782       1.28196744       2.10820250
O        8.99943286       4.45100908      11.08873347      -0.40505591      -0.63089603      -0.92164010
O        4.03588537      10.08009971       6.87338655       2.26861108       0.84417989       3.24642461
O        4.61089896       7.94716938       1.42722864      -2.80854137      -1.27017289       0.10194554
O        4.69463035       1.93344783       6.36794622       0.05870508      -1.93370003       0.52826757
O        9.44974678       4.59486700       7.84080290      -0.37557908       1.14646968      -1.01324092
O        7.13128327       7.21536710       1.50879531       0.05709978      -2.93357775       0.29460620
O        2.35004837       4.48331048       8.61455069       0.26744411      -2.58199530      -1.36199862
O        4.50153015       4.45123089       3.02535525       0.66039030       1.22752087      -1.16744974
O        4.98120668       7.34304033       7.89937506       1.31407553      -0.89014909      -2.52633982
O        0.48573683      10.60394588       6.01070123       2.24196378       0.66923275       0.33912584
O        1.23010479       9.24981909       4.15435680       2.57191694      -1.53557137      -2.23717809
O        2.17349308       2.06602497       6.21991547      -3.30918212      -0.54897504      -4.09187226
O        7.26216709       3.06190756       7.70343303       2.44846066       2.03071309       0.56440296
O       10.56158219      10.23114789       8.14974440       3.83356210      -0.12440143       0.95058536
O       10.78037511       6.96600941       3.89150719       3.28914606       0.73002707      -1.90892963
O        7.30633518      10.36741279       4.79331607      -0.87386007       2.85375453       2.00116894
O        4.20287387       2.57475976       9.54781692      -1.02969154      -4.39511477      -3.02801397
O        5.14932258       4.31444838       8.01395401      -0.16924622       0.52403169      -0.17883413
O       10.62456908      10.41387345       2.55769692       0.79331441       1.18275702      -1.51868593
O        8.88117914       0.11160672       9.19477042      -0.60295700       1.83179939      -0.17149636
O       10.21834728       8.09301185       6.20487196      -0.19204574       4.57289641      -2.95591764
O        7.84728817       2.14604760      10.55173426       0.01012404      -1.11767796       1.41760140
O        3.41439936      11.07678659       4.69601722      -1.83798619      -1.97364636      -1.73704678
O        7.85846776       6.75474219       6.30669085      -0.93718633       0.26335814      -0.60531021
O        8.14711140       1.90703668       3.53598951      -0.20486431       0.86337183      -0.37620089
O        8.80456325       8.83016823       3.38229789       0.77086164       0.28034252       1.54533694
O        1.56381688       5.10846205       3.89512286       0.80901640       4.45282252      -4.48355272
O        5.07953885       8.82358466       9.66547839      -3.10946682       3.03404631       2.79996219
O        5.21574466       1.85122304       1.32379596       3.52123480       0.35812370      -1.28313519
O        3.56377631       7.75768019       4.05733974      -1.38422764      -3.43398401      -0.79162835
O        4.75239322       2.21176914       3.97344007       4.63949821      -2.11123576       1.43502221
O        0.64141101       3.00100063       8.92974198      -0.42778180      -4.84566741      -0.00143214
O       10.87550502       3.85256690       2.55962150       0.87714577       1.77864370      -1.83948827
O        7.04998139       0.70498882       7.28375696      -1.12598498      -1.24408887      -1.15541289
O        9.36398229       7.77686310       8.75239884       0.39663862      -0.36640832       0.93116764
O        7.38212279       3.91532954       2.12036487       0.57766590       2.09085859      -1.40364823
O        2.99863342       3.61180545       1.04424683      -3.50781562       2.59706300      -1.95641246
O        5.06036772      10.48717356       1.35444913       1.21899537      -1.19248889       0.44203026
O        0.95452011       6.40781830       6.84536439      -3.04413198      -0.34363610       0.19468992
O        2.62194495       0.25562036      10.97965235      -1.54428401      -1.06374440       0.29089953
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.70762923 stress="0.0239312719910087 0.011282567973669435 -0.0066841703161619375 0.011282567973669435 0.044929289664741565 -0.008513655094523271 -0.0066841703161619375 -0.008513655094523271 0.04072456166375737" free_energy=-2686.70762938 pbc="T T T" config_type=melt 
Hf       0.08800885       8.87738375       4.47457541       1.62477481      -0.18788231      -1.30549675
Hf       9.71916685       0.48083825       3.41789863       1.22016610      -2.70874279      -1.47818893
Hf       8.26652050       3.18898921      10.23596816       0.21701927       1.14526395       2.16924430
Hf       6.21629624       9.73408507       0.38181931       0.63277302      -2.66248863      -4.80192181
Hf       3.93970626      10.96501581       3.19520024      -2.82596066       1.97997427      -1.95398105
Hf       7.10603273       3.17988370       7.47096358      -1.13526201       0.38440281      -3.17556166
Hf       1.28455166       8.46733778       0.54678849      -0.24113651       1.32991882       0.54983088
Hf       4.98359832       4.86531950       9.09578824       2.46226164       1.76912840       4.96782147
Hf       6.70203685       5.55738254       1.61761119       4.87122608       0.26957684      -6.04890862
Hf       7.80567212       0.33128346       9.03929673      -0.84128440      -4.57396026       2.56926134
Hf       6.57405494       8.85453029       3.72145216       2.50567133      -0.56441943       1.95333278
Hf       9.71608577       0.31585452       0.13458991       0.88500896      -0.62433226       4.32846838
Hf       1.39389647       5.88785261       3.41356808       3.78314444      -1.85212430      -2.61599212
Hf       9.13243508       9.92750017       6.29896544      -4.46110529      -0.25735541       0.76947797
Hf       1.50717474       2.57415963       1.53626411       1.19067818      -2.23648027       1.81152139
Hf      10.01607849       5.78980546       1.38922359       0.18781253       0.12486826      -5.59544460
Hf       9.82502239       4.17760623       4.41406457       1.45395686      -3.67392958       1.40521934
Hf       9.78089017       6.38523331       7.70206949       0.19121104      -1.16859109       0.00424559
Hf       1.78636832       1.12718071       5.31978992      -0.48913045      -1.12155305      -1.49958670
Hf       5.42437010       6.20058651       5.94504523       3.44562898       1.49197696       3.43877789
Hf       4.45475671       3.49061382       4.07935270      -2.86239767      -0.79598404      -1.56383220
Hf       4.20091598       7.30444925       1.41092377      -2.15669527      -0.74723052      -2.52062297
Hf       1.98079774       6.33220663       6.58222565       2.91808446      -0.24967082       3.55884782
Hf       1.04898002      10.84560926       8.88473595       3.76117085      -0.82883446       2.57620288
Hf       3.93528308       8.71480643       8.86507309       5.45020216      -1.73275768      -0.86392519
Hf       1.97853528       5.28582019      10.06183194       1.31125873      -0.43811190       1.71177584
Hf       7.32188486       2.69703024       3.69101846      -1.27384308       0.39837080       0.18621844
Hf       6.16965598      10.96963759       6.63173084      -0.30160736      -3.56110201      -0.69631773
Hf       2.53004174       2.72931454       8.49322855       2.25182058      -2.06784843       5.67961219
Hf       7.32619675       7.24973392       8.58345833      -2.29559912       4.52544871       5.25738364
Hf       5.39148290       1.75613334       0.78488028      -0.63848862       2.77696038      -2.71640332
Hf      10.90106901       2.98069543       7.47626247      -2.77671432       5.36878160       0.00975755
O        0.87092323       5.69838364       7.97592697      -3.53263630       0.09534849       1.76602393
O       10.24995725      10.02762129       1.85133323      -0.65433188       3.85612862       0.92480274
O        8.14585993       3.39225255       5.26233372       3.25840723       1.10702959       2.97801668
O        5.46912244       7.24797284       7.83929752      -3.31348682      -2.00389934      -2.85916413
O        4.03847728       6.42065889      10.51117430      -3.27796331      -1.87068647      -0.76970288
O        3.79633274       2.98536798      10.21991398       1.10111164       2.26983327      -2.89697195
O        2.88992828       8.93852782       1.81569628      -3.17022753      -0.72249363       0.18052325
O        9.27750892       4.65700485      11.09459518       1.19767882      -0.19443641       1.40243471
O        5.72794074       3.45207040       5.45815645       0.31592207       1.79642364      -2.50112980
O        0.00264845       4.73377368       2.65534298      -1.19928529      -0.33213850       2.92363406
O        0.77021452       6.55353704      10.90077655      -0.46245068       2.62144478       1.71751654
O        0.35228420       1.51715340       0.47964842      -0.33588181      -0.80240275      -2.95703746
O        5.39867927       0.25369057      10.77318163       1.17883288      -1.64013475      -1.44311910
O        8.11616065       1.42940224       0.87624123       1.07515409      -0.22462677      -0.99492822
O       10.71999334      10.90870234       5.59053821      -1.01805279       1.31856532      -2.07563748
O       10.30306612       4.71943671       6.25509624       0.11135360       1.01581318      -0.98385827
O        8.36931418       3.95742199       2.73502262       2.24589034       3.00495395      -0.22501751
O        0.61007839       1.33951014       7.88152459       0.14761509      -0.20035663      -0.55207222
O        0.95227842       3.65207940       9.54043095       0.57141709      -1.73748226      -3.40464341
O        2.74728551       7.69597509       7.59691005       0.24889629       1.36901447       0.45818670
O        2.52145195       4.06302861       3.35790839       0.06112619       0.13010483       2.18845947
O        5.75583850      10.53760566       2.01149857      -0.84642960       0.72716967       3.98765337
O        6.21009388       8.27895978       9.71326372      -2.07642261       3.15027024       2.28401032
O        9.10310479       6.97454955       9.48684090       1.38324326      -0.93332697      -3.78147702
O        6.81956603       1.91419694       9.17107847      -0.47036940       0.64625895      -1.41102780
O        4.85777314      10.04641811       7.62033187      -2.19354291      -0.93631087       1.83799974
O        2.56001314       6.16225224       1.95012413       0.07964628       3.25776437       0.97540027
O        5.82171154       1.65184084       6.77732296       0.19154307       1.70659995       1.32853775
O        0.27480460       2.75080745       4.94595793      -1.91387128      -0.10762981       2.09448342
O        6.98566616       4.23620249       9.06842930      -1.07903477       1.07626895      -0.67624062
O        3.25950625       5.03314806       8.19562437      -1.19349753      -1.40673850       1.12088133
O        6.63939939       3.58028012       0.02297775      -2.99349828      -2.86258763       4.83923711
O        3.59034719       5.95657259       5.56141608       0.37656947      -1.10279170      -2.32964558
O        1.79670708      10.46394467       6.13771368       1.16872717       1.05340567       0.87640022
O        4.93642279       9.43698405       4.21205358      -3.12172055       1.66446312       0.09444771
O        2.71735121       0.75573715       9.42278303      -3.83424550      -0.58465664      -2.50453931
O        8.11281877       0.40133877       7.13584296       1.81361977       4.04866253      -2.03715791
O        2.33919467       9.19239666       9.85437844      -3.60970145       0.43801761       1.44019096
O       11.04522871       7.76975004       2.65568398       2.45970122      -1.69832727       0.79352869
O        7.20086851       9.59607920       5.61045199       1.73250056       2.84143596      -2.49679313
O        2.13763975       4.21145611       0.87243806      -1.48817038      -0.21655328      -3.67102264
O        5.90233165       4.85910858       7.28877439      -2.20654647      -1.36597234      -0.09541299
O        1.75377258       0.21837040       3.42201214       1.61308793      -0.33431024       2.70880871
O       10.57807755       9.88249946      10.29532705       4.37584742       0.80862341      -2.23997365
O        7.63382791       9.60445517       8.03752655       0.89489722      -2.28569170       0.06283764
O        9.31957949       1.43921318       9.43967970       2.23276630      -0.41719933       0.72885341
O        3.89898713       1.57567713       4.51123435      -1.07004320      -2.56342681      -0.66291805
O        6.65022187       7.60028237       5.18080392      -2.00291500      -3.69247797      -3.18639786
O        7.77003639       0.89673325       3.93155366       3.04325745      -2.19593908      -0.01976042
O        9.42522332       9.36462329       4.31543694      -1.77035970      -0.03918808      -1.04281174
O        1.14070740       7.06534025       5.02852105      -1.86891216       1.60197327      -1.41758357
O        6.43193156       5.84632541      10.81250390      -1.19242104       0.76602938       1.60563347
O        3.37709241       1.16407802       1.61540404       1.61304049       1.14141060       0.35813091
O        4.47257097       8.65078855       0.23470493       0.96314288       2.66080026      -2.46188890
O        5.91328909       2.21644991       2.57830801      -4.31833184      -0.88866323       0.51208039
O        2.45310263       3.01453643       6.64210304      -1.37550178      -1.45687724      -1.53036644
O        8.60774341       6.89748937       1.39277185      -2.71487443      -0.36762816       2.25381158
O        8.08988024      10.07889100      10.76399549      -0.59736188       2.08960573      -0.41587160
O        7.77868327       6.26849298       7.03208561       4.27178602      -0.73652946      -1.66015081
O        5.57740583       4.58991199       2.80319201      -1.53209769       1.01397308       1.19608254
O        9.03845623       3.92777815       8.34239220       3.49330687      -2.55913661      -2.16754167
O        6.10014271       7.54609008       1.87225566       0.54004737       0.52824282       3.20929592
O        9.97626961       8.19857504       6.55880328       1.91732865      -1.93823900       0.77964314
O       10.79425879       1.76438269       2.62189086      -1.30792417       1.10195116       1.73350143
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.00298827 stress="0.03180064211931859 0.0023434768060248056 -0.021346947162992833 0.0023434768060248056 0.02845745457653354 -0.01377876498346168 -0.021346947162992833 -0.01377876498346168 0.047590356156818545" free_energy=-2678.00506739 pbc="T T T" config_type=melt 
Hf      10.24938233       8.09498575       4.24684526      10.09559252      -0.50620239       1.30519995
Hf       9.48795597       0.34031943       4.02618307       0.50668679      -0.99830175      -2.98425754
Hf       8.49509015       2.50614952      10.84564480       2.37831252       1.42131197       1.76617949
Hf       6.51619444      10.22453243       0.26971209      -2.87806983       2.33970257       0.97324898
Hf       3.65174751       0.52802899       2.38185560      -1.82995784      -3.45649030       3.74147390
Hf       7.38799504       4.04230600       7.58049422      -0.29599225      -3.13699284       0.34948462
Hf       1.66074885       8.04885509      11.01210237      -6.05664096       3.98843930      -4.91237569
Hf       4.78366030       5.86297872       9.71822228      -0.42029400      -3.47028792      -1.71373823
Hf       6.61246597       5.02171500       1.22095463       0.92687991      -1.66533915       1.78834166
Hf       8.72483396      10.82998071       9.45522250       0.54219687       0.36947560      -6.97650532
Hf       7.05266349       8.30842980       3.41474591      -7.93248253      -0.57552442      -0.83917204
Hf      10.37008934      10.86718858       0.98884384       4.24110382      -1.86260153       0.16312578
Hf       1.53590279       5.73312800       2.88883698       0.89958508      -0.21496074      -1.29720933
Hf      10.10849375       9.43429962       6.89457868       5.64234941       4.41090478       1.49525563
Hf       0.91649274       2.54788265       1.74767029       1.03695755       1.44331165      -2.24504443
Hf       9.72084062       6.20048021       1.25362302      -2.24214154      -2.86034515      -2.35602911
Hf      10.20953701       3.54371526       4.08599292      -3.87540529      -2.12443345       1.38361040
Hf       9.70663971       6.12119399       7.23095043      -1.22426480      -0.24182965       2.35958495
Hf       2.03718252       0.45641243       5.40293784      -0.38916708      -6.71089940      -4.61972998
Hf       5.01500791       6.20957783       6.31537005      -2.53567147       5.15373818       0.01583306
Hf       3.52094122       4.23191215       4.36966822       1.86145439      -2.62187114      -2.73596599
Hf       4.07385132       7.82298176       1.79955102      11.26823205       5.10990878       6.33766403
Hf       1.56522174       6.71487288       6.14004512       1.78605917       3.53691260       2.55627033
Hf       1.49516144       0.30737380       9.46728079      -1.55267153       2.11201397      -1.88996873
Hf       3.92537217       8.56489732       8.52060338       0.04208668       1.27476393      -4.11546437
Hf       0.99493124       5.18224688       9.38668646      -0.37513279      -1.13605592       0.03784955
Hf       6.42788902       3.33381080       4.61465326       4.71750660      -6.71029833      -5.65252338
Hf       6.48737198      11.07675349       6.01567201      -0.85455711       0.79353742       2.58817569
Hf       3.24567344       2.99866452       8.29912725      -0.97706877      -0.44331459       1.11353619
Hf       7.37023210       7.56470295       9.14648759      -0.91863058      -6.87142567      -1.85431317
Hf       4.79382212       1.93734030      10.98654071      -3.43307913      -0.59886511      -1.33842817
Hf      11.04516640       2.74295341       6.95414705       1.62213451      -4.39303374       4.61554671
O        0.28478004       6.57466618       8.03549335       1.80152832       0.77020649      -0.87997747
O       10.38057305       9.91048720       2.71035555       0.65962949      -0.10208822      -0.28224524
O        8.19806988       3.47732872       5.76201310       2.36035288       4.27740120       1.60721151
O        5.24094422       7.15623702       8.11040614       2.98172601      -1.58130263      -2.95382640
O        2.79880548       6.24638894       8.94936141      -0.51519180       2.97320115       2.57577168
O        3.95497170       4.05380193       9.90802813      -1.37456512      -3.96964191      -0.63265997
O        3.85624989       9.76060008       1.01723655      -0.13691827      -2.16103735       0.67750412
O        8.71009523       4.51687468       0.37132071      -1.65643703       1.98046055       1.07121443
O        5.60724239       4.67832715       5.40133171      -1.74385183       2.27220384       2.30499193
O       10.97469279       4.35227549       2.57186617       0.49071908       2.54962687      -0.28040405
O        0.67970785       6.27558560       0.12516385      -1.36787316       0.92995471      -1.45693508
O        1.02207581       0.71914097       0.89394652      -0.82912882      -0.16880494      -0.11951437
O        7.13462948       0.93381361      10.33853235       1.09654221      -0.63144235       1.16358395
O        9.79663334       2.67364041       1.32521437       2.01873073      -2.62347608      -0.10911678
O       10.85876263      10.23192151       4.95323972      -4.32295390       1.35522047       1.60904776
O        0.18170668       4.01445133       5.53149444      -0.38861392       1.79059825       1.73250401
O        7.25607601       4.14226051       2.98945738       0.90385458       1.18633362      -0.82222128
O        9.80769130       9.09225787       8.83764062      -1.91386041       3.62906708      -0.69779236
O        1.47820212       2.29290507       8.86903277       1.37360091      -0.03989087       0.93967093
O        3.41976267       7.75811383       6.64862174      -0.59734429      -0.32028809       1.61912862
O        1.95489042       3.46432519       3.59534529      -0.98399668       2.04467837      -1.86917009
O        5.28197114       0.67601597       1.18802300       2.29700533      -2.24786263       0.17480552
O        6.79858539       9.26922314       9.65223183       1.21664241       4.34719684       3.02623028
O        9.05690460       6.78977456       9.18647853       1.04082151       0.63633924       1.33819774
O        8.34338064       2.96719895       8.99179242      -1.78827258       0.89918509       0.23028763
O        5.34557150       9.82013025       7.06261960      -1.37933159       0.34058663      -0.33296317
O        2.63519840       7.22306374       1.21771094      -8.00590019      -5.21025181      -0.35142110
O        6.50828553       2.01809480       6.54123772      -2.25899058      -0.80520072      -1.14570485
O        9.69767927       1.28340804       7.45696738       1.37931147       0.66054512      -1.49786100
O        6.68342630       5.73886430      10.19469576       1.40243476       1.02950736       1.13925252
O        2.04091960       4.33282701       7.83587500      -1.17524848       0.35142876      -0.48912371
O        5.54750108       3.30117684       0.83084021       4.00691512       4.00749183      -0.08470610
O        3.17126592       5.39295118       5.92181168       0.52245979       0.56787502       0.82203110
O        1.04509466       0.28958221       7.55596666       0.34400656      -2.27576383       1.39825560
O        6.83965163      10.42274270       3.97154671       0.26404057      -1.58058085       2.65933863
O        4.08800525       0.68934551       9.36585832      -1.83236436       2.49508451       0.70192198
O        7.48834554      10.73019503       7.70665507       3.35447752      -0.14369785       0.06918190
O        2.01964351       9.54746315       9.38581630       2.53202990      -3.48362932       0.94677540
O       10.87041694       6.80026116       2.55877944       0.96663282       2.14107844       2.31663169
O        8.71861716       8.69497086       3.81923873      -2.01715165       2.91545655      -0.31370433
O        1.42962750       3.76253617       0.45859059      -0.78776379       0.70803809      -0.61905626
O        5.59918665       4.70231456       8.07995445      -1.90511193      -0.76586016      -1.42222755
O        2.20562242      10.41519834       3.43657793       1.28297180       2.14632731      -0.50344409
O       11.05371687       9.16565151       0.05870111       1.78230670      -1.31388298       0.88409221
O        9.00641308       8.18975822       6.13576333       0.07822684      -2.20881413       0.04286108
O       10.39107453       0.90625051      10.10661749      -3.13942373      -2.17420047       0.07431298
O        3.70222038       1.14633319       4.39438372       0.00223282      -0.32918315       0.44544226
O        5.25781201       7.26292783       4.32617090       2.93445658       1.20568543       0.33283930
O        8.18947187       1.69731738       4.27397328       0.85280034      -0.34681669      -0.20089551
O       10.56663016       6.24630963       5.43260201      -0.19287127       1.90789309      -0.48695296
O        1.69972046       7.13783563       4.30780861      -0.92897039      -1.65217392      -2.43759919
O        5.22147019       6.45841380       1.14880080       0.77936096      -1.57653485      -0.24006736
O        3.07285189       1.93813648       1.30069936       0.98064364       0.61756786      -1.06819243
O        4.96478385       7.69539939      10.04197315      -2.78090398       5.72446024       4.08538562
O        4.89621660       3.45449048       3.26414769       0.12728535      -1.43321202       2.11197523
O        1.86678327       1.96658439       6.23085437       0.62103624       7.40436274       3.08739290
O        8.10051578       6.69594800       2.41653310       0.75460249      -0.36019832      -2.52442156
O        8.77050111       0.32525626       1.73409250      -3.68477318       0.99658805      -0.16389788
O        7.61024870       6.08169123       7.54777796       0.54495021      -0.58355952      -2.27225598
O        3.57498622       5.71597719       3.12724034      -2.91528042       0.40352488      -0.71272877
O       10.29038659       4.42099780       8.74568931       2.02055154       0.04142549      -3.00437947
O        6.45911412       8.94551459       1.61082669       0.40114357      -1.32238007       1.24796607
O        1.03807290       8.94515204       6.09855458      -1.87965016      -4.35851741       2.62898489
O        0.18943942       1.92638797       4.50933765      -3.44919789      -2.89125560      -2.14898055
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.72686032 stress="0.05140319488551608 0.01115613050892922 -0.013913561751306265 0.01115613050892922 0.04028966009238624 -0.0057237165871394545 -0.013913561751306265 -0.0057237165871394545 0.06958657972697838" free_energy=-2683.72686032 pbc="T T T" config_type=melt 
Hf      10.27615414       8.02289257       4.20765816       3.27180224       3.04457934      -2.19687460
Hf       9.41141684       0.39290515       3.99413192      -0.36024373      -3.88801196      -2.64081071
Hf       8.52762503       2.51111974      10.81899217       1.28857471       2.49844093       4.03692153
Hf       6.50853878      10.23674568       0.28934729      -2.04223282      -2.05235788       3.53926888
Hf       3.61359696       0.49031640       2.35229395      -0.96841612      -3.37472603       2.33579736
Hf       7.32239346       4.05972383       7.63042860      -0.82570050      -1.80776057      -2.20318112
Hf       1.65479107       8.03130442      10.95406537      -2.50166293      -0.32613382      -3.95955335
Hf       4.76602877       5.89249705       9.73729833       0.42089851      -0.46898445       2.27689671
Hf       6.63849380       5.07439446       1.29047878       1.79664958      -2.84955067      -0.00716716
Hf       8.67109774      10.87292310       9.45730136       1.43800896      -0.98983692      -8.44154572
Hf       6.98721220       8.28911982       3.43749051      -3.09035060       0.62095002      -1.16132000
Hf      10.47011438      10.86791245       0.99257448       0.13107234      -3.62896698       2.77034053
Hf       1.62601649       5.71839338       2.92058712      -1.41476624       0.78087758      -7.03319324
Hf      10.21682968       9.50580899       6.98680400       2.37437934       0.65681080       3.34779675
Hf       0.86170510       2.55019699       1.73781292      -0.81369607       1.32428952      -1.34315410
Hf       9.68075294       6.12129973       1.20211261       0.76893507      -2.23182487      -1.87897254
Hf      10.23982165       3.53250834       4.10727090      -2.72348964       0.92757161      -1.14102539
Hf       9.64154241       6.15532167       7.22871185       0.51756923       1.06525864       1.52352840
Hf       2.07030098       0.38017575       5.33878511      -1.44331152       0.36685708      -1.50451183
Hf       4.90015850       6.23096766       6.27887128       0.75817283       6.28893742       1.65025499
Hf       3.50379818       4.11279139       4.31924467       0.47161935      -0.38558282      -0.09058377
Hf       4.10792679       7.82938850       1.95786720       2.50891403      -5.91660420       0.50076247
Hf       1.53911771       6.80343677       6.09516038       2.95137943      -3.58350322       0.83909517
Hf       1.42683466       0.26798589       9.47558934      -0.94340779       0.96810660      -2.29081417
Hf       3.96826525       8.49536828       8.44308291      -1.07131236       3.88967981      -2.14055630
Hf       1.01775104       5.21857905       9.33655570       1.41198308      -0.24969800      -0.43107343
Hf       6.39455630       3.30203567       4.53558197       5.34429532      -1.46453774      -4.35249884
Hf       6.51343736      11.07581702       5.98141193      -1.14351410       0.47682668       4.01532589
Hf       3.35202770       2.96420551       8.34970741      -3.37488487       1.33507991       0.22749956
Hf       7.34194725       7.58383588       9.20521170       1.74399612      -3.09476653       0.67064227
Hf       4.76250839       1.90228371      11.05805808       0.49158714       2.92749302      -0.77586621
Hf      11.02991995       2.68143902       6.85873802       2.75326233      -1.65630494       3.70487670
O        0.58072634       6.56223546       7.78544922      -2.97561929       0.04488576       1.76329199
O       10.60617925       9.96937891       2.80406616       0.56234620       1.19406846      -1.07465623
O        8.44104915       3.74682077       5.81076588       0.65817742       2.52483417       1.96743605
O        5.54353629       7.42789190       8.29981679      -1.27909864      -3.38179798      -1.21200182
O        2.79837018       6.65976034       9.44204735      -0.44792740       0.73068784       1.16305775
O        3.93846945       3.91794344      10.06603742       0.17763139      -1.34149100      -1.79736139
O        4.23052061       9.43106859       1.26399910      -3.90832359       6.00507488      -0.01507033
O        8.62277826       4.50102677       0.46619826      -1.05751100      -0.57621865      -0.55912037
O        5.53035104       4.62797213       5.58136362       1.00707899      -2.98051683      -1.81403224
O       10.91181841       4.67037970       2.56985929      -2.34020118      -0.60921832       0.34600850
O        0.33068622       6.12809857       0.04776155       0.90099901       1.13899716      -2.16014693
O        0.96541135       0.78691859       0.72358603       3.46459908       0.16225671       1.43945457
O        7.18700327       0.83716421      10.31573788       1.20920454       1.22659024       1.56984012
O        9.79034489       2.55930094       1.29060874       2.86518589      -1.80696227       0.31018794
O       10.57787228      10.31085218       5.35019140      -0.73565319       2.03629145      -3.06658316
O        0.02335295       4.23558314       5.57987623      -0.57044288      -1.08659751       1.73301221
O        7.46742665       4.14155719       3.02065604      -0.68611336      -0.34268931       2.33966103
O        9.64070891       9.07830821       8.87020493      -1.00090237       4.17610025      -0.44987317
O        1.38391004       2.40415691       8.88583225       1.32974167      -1.59951922      -0.20692738
O        3.40369061       7.59214676       6.61292115       1.69345588       0.40505032       3.10868718
O        1.73675772       3.80855864       3.47465884       1.09405201      -1.66790793       0.29301532
O        5.43549893       0.41512248       1.15698795      -2.77577132       2.97146607       0.80041354
O        7.17299574       9.48577515       9.79691913       1.31102827      -0.52008728       0.20672889
O        9.06567644       6.87570544       9.52985216       0.17564768      -0.95879801      -0.62324681
O        8.14842618       3.18818447       9.10094263      -0.23348750       0.53259261      -0.55688411
O        5.14487029       9.68859176       7.18139437      -1.33647508       1.02517685      -0.61540574
O        2.31371988       7.19454196       1.37811320       1.62351458      -0.37561271       2.53905692
O        6.77847757       1.89804591       6.77390521      -2.57304674       1.52622970      -2.10236229
O        9.57782709       1.11191016       7.53335057       2.50510135       0.55508131      -0.20120219
O        6.65736748       5.89008953      10.33995032       0.58210962       0.67373174      -2.07673451
O        2.26119814       4.56290037       7.77966261       0.48131601      -1.16356867       3.02422502
O        5.68843642       3.29513020       0.92656837       1.95204326      -0.93044805      -2.71215295
O        3.23466413       5.49526880       5.87254440      -0.60845704      -2.91802649      -2.82507333
O        1.31681641       0.13886937       7.33667446       0.32646269       0.15445837       0.24429599
O        7.01174753      10.52772042       4.02761059      -0.48841489      -0.79833980       2.92893161
O        4.13452089       0.89703804       9.10964394      -1.93122344       2.98715052       1.96317871
O        7.33775154      10.71446308       7.64593907       3.36968407      -0.81851594       0.07107208
O        2.08621876       9.39081052       9.33934298       1.53295464       1.30609750       0.70499426
O       10.87255556       7.13440711       2.34375792      -0.93627594       0.96924053       2.85751710
O        8.69277692       8.89389644       3.72640794       1.49348911      -1.26697366       0.73196529
O        1.48029486       3.56482296       0.44581653      -0.67009799       1.83939899      -1.23579093
O        5.50137508       4.77251115       8.05546721      -1.55507292      -0.07841044       0.02394786
O        1.96715065      10.41790587       3.29460116       2.82937182       3.33046048       1.21206040
O        0.09602994       9.16994296      10.93294333      -0.19754038       1.67836633       2.33649620
O        9.12892592       8.18813810       6.26931337       0.14095192      -1.15391636       0.08818247
O       10.53588080       0.84897014      10.27383392      -4.19586537      -1.59307142      -2.79117263
O        3.79632374       0.92665378       4.32216502      -0.59095382       0.23815833       0.34788787
O        5.33577145       7.51306114       4.37029601       1.27209814      -0.28013634      -0.28428339
O        8.23198418       1.76651964       4.46977513       0.45519655       0.71152132      -0.61071459
O       10.43970268       6.46429494       5.33453531       0.13179101      -0.82951412       0.63673616
O        1.81173527       6.98666405       4.14708668      -0.80649401       2.08921442       1.51450520
O        5.27668669       6.30410372       0.95247957      -4.34034016       1.80425096       1.98873107
O        3.31723646       2.09352498       1.21013026      -0.46736377      -2.59526287       1.34344518
O        4.76670987       8.14146340      10.51005623      -0.87242487      -0.19024697      -2.09027173
O        4.94813565       3.44989957       3.13476193       0.46343900      -2.07982058       4.13737251
O        2.00480903       2.64804554       6.18947445       0.32358120      -3.26161625      -0.45854307
O        7.83044726       6.51596130       1.93972894       1.60269865       3.05431905       1.54543011
O        8.70829484       0.23013790       1.91854315      -0.11674622       0.04691338      -1.29737415
O        7.50229808       6.35357514       7.48671297       2.76075784      -2.45858670      -1.08798158
O        3.68282288       5.49897255       3.01119666      -2.09878515       0.94641774       0.63390241
O       10.46545661       4.60781166       8.67962966      -1.69125062      -1.45014930      -2.96018072
O        6.30229854       9.00759912       1.78744296       2.36977742      -1.45536705       0.98774441
O        1.40416481       8.54527645       6.22145907      -4.14609638       6.27680744       0.00673381
O        0.27681304       1.83569047       4.30379173      -2.75762075      -0.99511021       0.12963532
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.70968338 stress="0.0503930661462814 0.01590745161870733 -0.009028341390212852 0.01590745161870733 0.03352728459686185 -0.007185055243317654 -0.009028341390212852 -0.007185055243317654 0.07064990674591175" free_energy=-2683.70968338 pbc="T T T" config_type=melt 
Hf      10.29430328       8.00638898       4.19507515       1.95828181       4.40692803      -3.35552779
Hf       9.39067834       0.40119393       3.98018070      -0.83525378      -4.29907946      -2.48645840
Hf       8.53928101       2.51565933      10.81928585       0.80852473       2.66707470       3.47158079
Hf       6.50284758      10.23925650       0.29873359      -1.99764416      -3.23263805       4.54367126
Hf       3.60088655       0.47317448       2.34852755      -0.90554793      -3.73592321       2.36979881
Hf       7.30348380       4.06056766       7.64130040      -1.50021314      -0.95331480      -3.87906434
Hf       1.64597724       8.02852868      10.92797033      -0.77673120      -1.63569739      -1.02426274
Hf       4.76087049       5.89949693       9.74548537       0.59351686      -0.80562199       2.62263722
Hf       6.64973470       5.08366435       1.31063914       0.23777927      -2.87318499      -0.37513309
Hf       8.65886218      10.88342225       9.44359795       2.71770210       0.14242283      -8.86745680
Hf       6.95986803       8.28365565       3.44155448       0.46082985       0.88532046       0.11844441
Hf      10.49907857      10.86169931       0.99640330       0.04580922      -3.35498511       3.37017426
Hf       1.64929502       5.71479436       2.91906241      -2.55985035       1.57184932      -8.90243245
Hf      10.25494525       9.53142774       7.01907352       0.95439397      -1.54629945       3.09036712
Hf       0.84470057       2.55134738       1.73514837      -0.06060693       2.25964951      -2.81492288
Hf       9.66754203       6.09338442       1.18135368       2.01533208      -0.87230536      -0.91994393
Hf      10.24052308       3.52862109       4.11035931      -2.11190073       2.34311099      -0.18334489
Hf       9.62366806       6.16620891       7.23210638       0.45066633       0.70715201       0.38347082
Hf       2.07650512       0.35843647       5.31824954      -1.07518444       0.26707755      -1.90740181
Hf       4.86878334       6.24958109       6.27211776       1.99923725       4.24059279       0.98859308
Hf       3.50101823       4.07703192       4.30545195      -0.18162382       0.09536438       0.35890755
Hf       4.12832152       7.82489745       2.00616802       0.78576414      -6.25953834      -0.42465919
Hf       1.53623046       6.82557646       6.08671788       3.17879895      -7.07381227      -1.09393024
Hf       1.40582292       0.25962225       9.47411628      -0.83712831       0.97694707      -1.93474711
Hf       3.97646795       8.48371441       8.41729466      -0.40125117       4.14576338      -1.46099973
Hf       1.02663795       5.22767644       9.32279775       0.95521701      -0.40971852      -0.78922826
Hf       6.39574335       3.28655985       4.50430134       5.49895315      -0.81022372      -2.83308534
Hf       6.51799217      11.07667995       5.97769040      -0.78583972       0.54694845       4.61310205
Hf       3.37656614       2.95570980       8.36415113      -3.01995563       1.33539479      -0.14540229
Hf       7.33458438       7.58108569       9.22123033       4.10279554      -2.03021903       1.39699304
Hf       4.75221028       1.89558840      11.07479248       2.03500971       3.56419070      -1.56426695
Hf      11.03014443       2.65938496       6.83983324       2.46883199      -0.53922461       3.71337038
O        0.62215535       6.56966841       7.73397214      -3.32265382      -0.14764137       3.13461898
O       10.68662929       9.99300722       2.82049177       0.05521940       1.86359946      -1.52560350
O        8.53316240       3.88549953       5.86066150       0.14514683       1.56266364       2.03739477
O        5.65072038       7.41845184       8.29895553      -4.26098654      -2.24384269      -0.68983145
O        2.78512217       6.80662525       9.60994977      -0.02790448      -1.02453768      -0.02311997
O        3.92822555       3.83830212      10.08263930       0.66733302      -0.53129514      -1.42705195
O        4.27213567       9.43196951       1.32934476      -4.55654779       6.48430114       0.95711883
O        8.57079990       4.49919994       0.48582447      -0.35983642      -1.29551561      -0.66132004
O        5.50963954       4.58555878       5.62236644       1.15254800      -2.74531591      -2.16970580
O       10.86360378       4.76723825       2.56509077      -2.80988481      -1.25504149       0.36664808
O        0.24722451       6.11092154      11.09225296       1.04489096       1.11923846      -1.64231958
O        1.01776404       0.81027621       0.69619177       2.79527559      -0.34630711       1.08335200
O        7.22165810       0.82916966      10.33596366       0.56021871       2.17383487       1.97419599
O        9.84755817       2.48645523       1.29406458       2.38852884      -1.23624799       0.08862989
O       10.47267264      10.36646477       5.42399912      -0.40732606       2.44061873      -4.10914880
O       11.09194751       4.30844118       5.65128486      -0.70219924      -2.48920878       0.21130142
O        7.52469025       4.14077823       3.06469596      -0.88957611      -0.11959298       1.93755263
O        9.56968493       9.15547925       8.87146784      -0.12488997       3.00413071      -0.50245223
O        1.38224438       2.41350056       8.89418278       0.99367215      -2.02914304      -0.53890696
O        3.42434347       7.55467298       6.65586931       1.24963503       0.37759460       2.99397008
O        1.68035984       3.89278076       3.43010776       1.34392876      -4.78058699       1.40199081
O        5.45014913       0.37106469       1.17069736      -3.41913309       4.37731935       0.94622226
O        7.29868063       9.58614652       9.85956781      -0.05342426      -3.66618427      -0.48065186
O        9.10059463       6.87528914       9.62565029      -0.81877444      -0.55329726      -1.01820047
O        8.08229500       3.26774504       9.10447567       0.65982641      -0.53775945       1.34269151
O        5.06315700       9.67202031       7.19820696      -1.18385631       0.98200257      -0.30879261
O        2.19599554       7.13391039       1.47815913       2.86917596       1.68211644      -0.23207336
O        6.80018708       1.88766516       6.80247798      -2.40803031       1.75279314      -2.13191916
O        9.58824271       1.07377972       7.54485483       2.70945836       0.77933545      -0.07370755
O        6.68140709       5.94245065      10.35820510      -0.42387685       0.60530809      -2.34391832
O        2.32563999       4.61047288       7.80203567       0.37505756      -0.66237223       3.49423252
O        5.78739493       3.31283549       0.92027958       1.06309630      -2.18262654      -3.00497670
O        3.24143175       5.47273223       5.81760847      -0.85014105      -2.33024177      -2.80202741
O        1.40010250       0.08921134       7.28283538       0.01342041       0.48736665       0.27082279
O        7.05405092      10.53358279       4.09711053      -0.78175298      -0.25860344       2.67670548
O        4.10821914       1.01145559       9.06923681      -1.64516296       2.36473996       2.15079654
O        7.36987045      10.69423341       7.64041470       2.52484518      -0.80613562      -0.54923878
O        2.14306449       9.34502097       9.34255280       1.00729178       2.29701137       0.30515383
O       10.89741346       7.27625103       2.37152407      -2.47574330      -0.70776766       1.27111691
O        8.69234185       8.95737028       3.70702144       1.57366363      -2.08683969       0.72923059
O        1.49289097       3.56829880       0.39053794      -1.32542980       0.86175066       0.22713920
O        5.43090247       4.78744381       8.03944669      -1.04390313       0.10463255       0.60327364
O        1.94775814      10.47858277       3.27273226       2.96891165       3.12843870       1.41717608
O        0.14137930       9.18965635      10.91102212      -0.96113527       2.50449944       2.03649899
O        9.13545207       8.12774011       6.28653693       1.15575524       0.93870903       1.30830823
O       10.49304948       0.80180405      10.27129621      -3.44852192      -1.20583658      -2.39863905
O        3.81950220       0.87010950       4.31532476      -0.51948790       0.38322643       0.43496721
O        5.39265595       7.58498594       4.37930810      -0.36581079      -1.08828101       0.29231670
O        8.24347100       1.80400064       4.51612260       0.71800848       0.85292112      -0.76054946
O       10.40260256       6.51922787       5.31127299       0.88351086      -2.32205957       1.10418383
O        1.82768770       6.97222144       4.08947775      -0.48819042       4.09354482       4.51452671
O        5.21219530       6.29667509       0.93278628      -3.52127240       1.03755246       1.60775896
O        3.38028890       2.10295660       1.19892579      -1.56071817      -2.30281944       2.14979929
O        4.67827983       8.28461466      10.63721285       0.41481752      -0.64542201      -3.32550419
O        4.97139797       3.40584922       3.16922027       0.17873183      -1.93741015       3.15706765
O        2.05999710       2.80078348       6.17364498       0.01915334      -3.70385346      -0.58021734
O        7.77375614       6.51598673       1.82481611       2.71808585       4.07034011       2.27886036
O        8.65956039       0.21471040       1.95695362       0.68146972      -0.17886386      -1.59263713
O        7.51485888       6.38622120       7.43082625       2.78013367      -2.65826641      -0.04838097
O        3.66615790       5.46963061       2.97449506      -1.01966131       0.36275995       1.14494883
O       10.48469528       4.63103721       8.59854016      -1.42983594      -1.61722345      -2.25842643
O        6.29558546       8.98263660       1.87293821       1.80474165      -0.44150479      -1.05475958
O        1.43350309       8.50430251       6.26540001      -4.11075720       9.71209932       0.02098016
O        0.24575189       1.77014254       4.23925735      -2.41784032       0.00919556       0.50368634
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.72225484 stress="0.038399468498847796 0.029782686615520488 -0.0009586604311034522 0.029782686615520488 0.04392337144132168 -0.011421453934874443 -0.0009586604311034522 -0.011421453934874443 0.052647107556645235" free_energy=-2689.72225484 pbc="T T T" config_type=melt 
Hf      10.36503903       7.98655841       4.13620754       0.13375587       5.05295747       1.29824214
Hf       9.31676188       0.40129501       3.91826500      -1.11921941      -2.68015068      -2.15784820
Hf       8.58032393       2.54295219      10.84078121      -1.08622774       0.29062564       2.10681770
Hf       6.47055606      10.22962673       0.35943847      -2.68106417       0.19073114       4.04584850
Hf       3.55306635       0.39116862       2.35028718      -0.37890435      -0.59341228       2.73051193
Hf       7.22923978       4.06085079       7.64444468      -0.41048477      -0.64101545      -4.14951158
Hf       1.60765908       8.01442274      10.84945552      -4.12169852       2.19854682       3.90439548
Hf       4.74474090       5.91621211       9.78847741      -0.56509936      -1.71670662       1.19859225
Hf       6.68417461       5.09582573       1.37673300      -0.10906661      -2.03016833      -0.52960548
Hf       8.64040214      10.93751169       9.34209184      -2.15010864       4.59970480      -5.93846942
Hf       6.89398254       8.26886094       3.46635517       7.93181427       2.33337412       1.44339368
Hf      10.59501576      10.82371692       1.02892197      -0.06674865       0.43245400       2.44324817
Hf       1.70481387       5.71596253       2.86575527      -3.04582508       2.53406565      -0.82722534
Hf      10.38793814       9.60747616       7.13875288      -0.10673227      -0.08837696      -4.03099619
Hf       0.79421393       2.56756128       1.70918673       5.58606704       1.10130228      -4.22728009
Hf       9.63634737       6.00077800       1.10574434       1.19962113       1.96327324      -2.15021264
Hf      10.22706270       3.53235173       4.12181525      -2.03614223       2.57816875       1.60916489
Hf       9.56847400       6.20180654       7.24173360       2.21143006      -1.93961498      -1.82873155
Hf       2.09208446       0.28711348       5.23610873       0.86165288       0.48191514      -1.95625731
Hf       4.78496731       6.32502693       6.25246790       3.45193457      -3.74469765      -0.77534540
Hf       3.48806712       3.95216487       4.26688954      -1.40918672      -3.44569274       1.57546137
Hf       4.19701484       7.77881800       2.16058129      -1.60105308       0.94080240      -3.96300560
Hf       1.54322578       6.86302958       6.05239526      -0.13463488       0.79240834       2.72773487
Hf       1.33111706       0.23864383       9.45978508      -0.10686542       1.52974103      -0.57553247
Hf       3.99955999       8.47516416       8.33309631      -0.31540919       6.65304350       4.60702516
Hf       1.05885027       5.25207593       9.27222180      -2.36947259      -2.23174802      -1.61315014
Hf       6.44060887       3.22518064       4.39531752       6.73646896      -1.71947754       3.18352931
Hf       6.52557574      11.08561218       5.99855352      -1.85079986       2.17831260       8.36305394
Hf       3.44060180       2.93755810       8.40317350      -3.68785402       4.96263780      -4.16037349
Hf       7.34386427       7.56465708       9.28322456       5.90536261      -0.04429147      -0.44394722
Hf       4.73514622       1.89548632       0.00569187       1.07387674       3.90095612      -1.10571716
Hf      11.04417496       2.58415106       6.80286740       1.63820810       0.66688101       4.82735511
O        0.56208836       6.61082574       7.79613887       0.07813259       1.09381237       0.92738459
O       10.93723789      10.19156826       2.78495956      -1.54576232       1.04456108      -0.45215422
O        8.80010841       4.40732416       6.16464521      -3.46596128      -1.29767634       1.80654988
O        5.65576181       7.26174323       8.22999996      -3.08645533      -0.18659173       0.53535350
O        2.84858158       7.06401169      10.03126629       4.16022883      -6.01601712      -4.34710797
O        3.96731846       3.60459975      10.11566946       1.51948410       2.76115266       1.02318890
O        4.09279453       9.79552294       1.66996887      -2.27653169      -4.26706178       2.35926925
O        8.41173297       4.40802181       0.51559005       1.38397008       1.00172427       1.08950929
O        5.49027569       4.33666894       5.64589933      -0.17309316       1.72256731      -0.57343416
O       10.54380203       4.99172649       2.56890005       0.36736957      -1.90695977       0.81854883
O        0.06485194       6.13764837      10.81795552       2.06448986       1.49734081       1.42159001
O        1.34213381       0.83133627       0.63195384      -1.29277627      -1.29866367      -0.72498435
O        7.31757419       0.97096072      10.54342893      -0.33727492      -0.14479909       0.53019332
O       10.13351259       2.18936887       1.30989361      -2.36756618       0.03477308      -0.74821773
O       10.11441288      10.67543116       5.43943117       0.66384358      -1.79218882       1.49537632
O       10.97047787       4.36090282       5.84522211       1.68197517      -4.61540546      -3.56464365
O        7.67341098       4.17695267       3.27296296      -0.97886743       2.01140552      -1.66771332
O        9.43823374       9.44104736       8.81558045       4.67458685      -4.18409398      -1.37738830
O        1.41157933       2.30277443       8.87818592       0.04285095      -1.78140277      -1.03051186
O        3.46973637       7.44342836       6.91778735      -3.87573624      -1.94280271      -2.50993328
O        1.55200106       3.76034702       3.38820447       0.15385910      -1.03223295      -0.02365365
O        5.33153854       0.51589450       1.27362321       2.21273483       0.47145914      -1.55410058
O        7.56806572       9.52351939      10.08869772      -2.53905518      -3.21852270       1.54477243
O        9.14218092       6.85330117       9.87263110      -3.11408674       0.72529439      -1.49863567
O        7.94704253       3.45403164       9.27191802       0.42873079      -0.67766120      -0.14995740
O        4.76083795       9.71410977       7.21136288       1.23384404       1.50461187      -0.98880337
O        2.03929570       7.12819575       1.66461911       3.22687729       3.02840862      -3.51855457
O        6.72040303       1.98148140       6.76733308      -0.99979546       1.37296300      -1.27204543
O        9.80793955       1.01709248       7.57803582       2.17843272       1.47750341      -0.04542479
O        6.69697143       6.11560875      10.31034424      -2.80029376      -1.61669825       0.90226981
O        2.54804537       4.78311338       8.08531221      -0.64559083       1.28178759       1.75613123
O        6.17235507       3.22731859       0.71690638       0.08743115       0.44758437      -0.77476157
O        3.18879338       5.33260029       5.51239983       0.02991062       3.87261064       1.75031282
O        1.65503554      11.08352766       7.15274452      -1.14101810       2.07602927       1.66651902
O        7.14811974      10.53021692       4.42080398       0.29315552      -1.16746034      -2.42073114
O        3.96662580       1.40822723       9.10310735       1.93518180      -6.45336692       3.77392676
O        7.59683841      10.57410999       7.57148246      -0.90944855       0.24655072      -1.82220185
O        2.36096027       9.37972712       9.35757066      -1.55773208       2.06085236       0.41789243
O       10.82249056       7.63453212       2.43719073      -1.11786812      -3.62870269      -3.52996597
O        8.76438949       9.02772183       3.67721387      -1.23256286      -2.89875289       0.15332267
O        1.43892539       3.65447671       0.22740526      -2.03426667       0.49992638       1.83781225
O        5.14940822       4.84414971       8.03443936       1.20287239      -0.05638624       0.41170361
O        2.03815264      10.84095637       3.30291815      -1.49441452      -0.13111159       1.90852976
O        0.19022561       9.45234391      10.94236040       0.57832913       0.39877282      -0.39179789
O        9.22994186       8.06136690       6.45086055       1.89913974       3.48620942       1.48387531
O       10.18961191       0.61938106      10.14682625       1.55085518       1.66031054       1.26167096
O        3.90263668       0.72323326       4.36434500       0.42699636       0.43101937       1.95395707
O        5.42681251       7.69337940       4.49377087      -2.52792489      -2.19879160       0.74966412
O        8.32750574       2.00968729       4.61848775       1.59407188       0.34192729      -1.29974938
O       10.37800991       6.47610454       5.31484269       2.30438053      -0.48232987      -0.73097125
O        1.85734466       7.21151228       4.19706193      -0.77245490      -0.52764094      -0.97030604
O        4.82344931       6.31053112       0.94825754       1.34300704      -0.34653091       0.44433331
O        3.41558452       2.05221204       1.33500631      -1.13930165       0.92992725       0.08604864
O        4.46945135       8.71082044      10.83121841       2.93445118      -0.43741589      -1.78341788
O        4.99614345       3.13175571       3.34685632      -2.16630678      -0.81071780      -2.17078280
O        2.24813751       3.05130489       6.07363903      -0.10071122      -3.29085041      -0.51435474
O        7.77270427       6.79871079       1.61401029       0.63152418      -0.85208074       1.71949017
O        8.53623503       0.14621091       1.96153997       0.88036458      -0.69600287      -1.50070125
O        7.66662170       6.32182245       7.28138043      -2.56401279      -1.18567750       2.66109307
O        3.61088509       5.40410045       2.91463767      -0.07532874       0.46456808       0.80206473
O       10.47398064       4.56559336       8.23823909       1.57702084      -2.03133306       1.67771073
O        6.29790224       8.94077817       1.92270254      -1.18265438       0.32240228      -2.05700753
O        1.27656311       8.91349965       6.39807590      -2.16875405      -2.55528615      -1.39084004
O        0.01037930       1.59330822       4.07041614      -1.03409008       2.95461174       0.80362360
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.14955628 stress="-0.010461636315496035 0.016280109840184732 -0.016314806395657026 0.016280109840184732 0.031140558283198238 -0.019678131293825455 -0.016314806395657026 -0.019678131293825455 0.021319501431087167" free_energy=-2693.14955628 pbc="T T T" config_type=melt 
Hf      10.30510255       8.53605398       3.93843269       3.98580270       2.67854420      -2.59835213
Hf       7.65077723      10.25029958       4.60628373       6.31674800      -0.59531611      -3.46279288
Hf       8.07612651       1.82396495      10.43442601      -0.05420946       0.06297102      -1.79336535
Hf       6.79669036       9.73252771       0.47637574      -0.55429294       6.92949788      -3.65258725
Hf       4.83454759      10.78886249       2.81398839      -0.70248789       0.19584796       1.43672352
Hf       7.27333701       3.63395780       7.59397715      -2.26453351      -1.98815826      -1.04237267
Hf       2.51878407       9.23337437       0.81310727      -0.54685718       0.47311942      -0.05198892
Hf       5.09063669       7.09748614      11.03419874      -0.39174238      -3.71441816       0.76469560
Hf       6.65261985       4.16601500       0.71350319      -3.62640371       3.55072351       1.48833943
Hf      10.15340304       3.49506944       7.66160705       3.24797270      -0.15862613      -0.76686858
Hf       7.09346605       7.05112379       2.55609979       0.66594211      -3.84400353       4.03867307
Hf      10.91943064       0.89155687       2.06833253      -1.64251539      -0.65321215      -1.20950511
Hf       1.12517661       5.43212695       2.86613114      -7.90084549      -0.56584820      -5.01866859
Hf      10.47886279       9.80768386       7.43955033      -5.00610890      -1.56242180      -5.18019292
Hf       1.08963862       3.52572973      10.57811909       4.11931147      -3.80870916       1.13128105
Hf       9.53874651       5.48811342       0.82794196      -1.15512347       0.51064386       1.37259338
Hf       9.82225520       3.21468249       4.21978588      -2.38087591       5.21878027       2.22997923
Hf       9.11877088       6.58103783       8.34948271       1.26202276      -0.56965973       2.80220142
Hf       1.98437166       9.88682402       5.01438701       2.44220138      -0.00661296       0.18189704
Hf       5.73713977       6.42741618       6.27894192       1.55252038      -2.31328333      -2.40415106
Hf       2.91736698       2.76240267       2.87346024       3.88160304      -2.31575709      -4.10332274
Hf       3.95982619       6.50335930       3.27680867      -2.70814221      -0.10134264      -6.83715463
Hf       2.06804996       4.68804289       5.95630257      -1.02853220      -2.42655628      -0.77239054
Hf      10.70089385       0.37143779       9.92069622       1.73443581       0.36716574       0.21717911
Hf       3.91472330       9.03243669       8.14645895      -2.69782039       0.42169835       1.71469674
Hf       1.06330789       7.10869406       9.60071453       0.34491929      -1.41956265       2.47045436
Hf       6.53815164       3.20645113       4.45108561      -0.15138803      -0.56891117      -0.64870932
Hf       6.31967361       0.62330885       6.60145843      -0.39323951       2.73812783       1.90316830
Hf       3.85725788       4.38470218       8.91712987       3.55673669       2.80752317       2.16486635
Hf       7.01575042       8.80605575       7.84636026      -1.59489641       0.06562866      -0.86128882
Hf       3.79605627       1.11805588      10.36003748      -0.36885788       0.43834101       3.11102303
Hf       2.14187389       1.55378502       7.51100694      -1.28896118      -0.16545747      -2.29927713
O       10.95325997       5.41403823       8.05620096       0.19437468       2.48080428      -1.09743271
O        1.06439519       9.14604474       3.34653443       1.04594532       2.59257794      -0.30015515
O        8.93357648       3.15734114       6.15541097       0.13763509      -0.38750734       0.41741505
O        5.13955319       7.64638204       7.57641203      -3.48764602       1.99858333       0.66772242
O        3.55888862       7.82444749       9.94328144      -0.71590092       1.90373017      -2.34626602
O        4.21073802       5.33230372      10.75107648       3.17409356       0.70799049      -1.32443061
O        3.52243372       9.10130106       4.18342883       0.32565164      -0.50977700      -0.47967594
O        8.45160239       3.81068093       0.21947103       0.27668143      -1.13597842      -0.12546605
O        7.35749759       4.96229079       5.60902524      -4.33666109      -0.56282834       0.39325196
O        8.02335275       2.88889096       3.37941796       0.76375283       0.96860032      -0.84504919
O        1.41616279       7.80412519       0.27369075      -1.81033809      -1.22898489      -2.45158542
O        0.61474039       2.16272913       9.21938095       2.82567434      -1.01541934       1.42862574
O        8.05952163      10.97612298      10.52638298       1.26399149       0.02116887      -0.02344879
O       10.10061428       1.51818839       0.30224685      -1.72228345       0.87693290       1.28037426
O        8.61039408      10.03737780       6.37043405       0.96729266       2.59668436       1.71612842
O        2.30443121       3.64235854       4.37616771      -1.03908269       0.71432671       5.00289114
O        5.25356744       3.35342845       2.89726260       0.98213200       0.11997163       2.49999385
O        0.12065147       9.64313232       9.07264022       2.76061754      -2.92231667       5.77401574
O       10.89440146       4.68483019      10.82826651      -0.61740460       1.07715484      -0.15779881
O        4.01407290       5.23813027       6.38620388      -0.17177362       1.27401926      -0.43784077
O        1.29203760       2.39636319       1.75185155      -1.22876856       0.36856499      -1.76038101
O        4.71545604       9.79752349       1.01875404      -2.01855884      -0.32309269      -1.64420283
O        7.08667155       5.99971502      10.79296289      -1.19062184      -1.27635508       1.12271409
O       10.08380702       6.77220212      10.19799144       0.31855473       1.31259721      -1.57905697
O        7.41850893       1.66149816       8.48368853      -2.62253576       0.01143628      -1.68617472
O        2.21063974       8.78739223       6.89793322       1.78096004       0.57955417       1.23778983
O        3.50961468       7.65153064       1.67998085       1.14830081      -0.64560385       0.61388116
O        5.78022844       2.55110868       6.68768043      -0.04349610      -1.96313924      -2.92155153
O        8.61300276       4.76051817       8.34394612       0.09967635      -0.37104157       1.01859164
O        5.39724030       5.74168247       1.80293733       1.44035570       2.56728465       0.06526953
O        2.32455091       5.39967093       9.46025126      -5.64763179       3.20958620      -0.23505672
O        6.14785051       2.24462125      11.05942873       0.72755989       1.08153988      -0.59078113
O        2.26011272       5.90104175       4.11378494       3.81108910       4.32717565       8.29654552
O       10.57174822       0.44471168       7.92872045       0.41990456       2.46702971      -0.82950553
O        5.84956699      10.42935559       4.37013417      -2.74489074       0.86802707       0.86638986
O        3.66473394       0.59482573       8.39244854      -0.69121569       2.14259454       1.53835331
O        5.50226612      10.20954812       7.97500927       0.79079253       0.96814414      -1.06253442
O        2.60496719      10.37794526      10.22163629       1.98841449       1.53574284       1.14115467
O       10.91844896       7.19757628       2.58682905       0.22628316      -1.69435965      -0.16644810
O        8.56635128       8.00614973       3.89870378      -5.74481337      -0.96774731      -0.46098937
O       10.43569225       4.67626140       2.37424804      -0.76441164      -2.06557181      -3.64452276
O        5.81353495       4.48448997       8.49161343      -0.29163069       0.15516530      -0.19393113
O        2.80002973       0.57601603       5.89807030      -3.49525396      -0.47113994       2.66364606
O        0.58841165      10.84700590       0.76955530       1.80692400      -1.99693223      -1.14921009
O        8.82025433       8.63680234       8.35085303       3.34150490      -1.56517143       0.68886220
O        9.52239810       2.34820788       8.99516251      -1.90099179      -0.31204991       2.76480420
O        3.82693460       0.79828556       3.95997858      -1.04966502       2.84942582      -2.77611157
O        6.74667867       9.09571649       5.91664618      -2.69249128      -3.97892957       1.76642213
O        7.42981203       1.18525226       5.00462572      -1.78421942      -0.92453255       2.18762403
O        8.04962694       5.43133821       2.27029442      -0.71917066       0.29294744      -0.81348112
O       10.85442619       4.89313274       4.43010142       2.74951571       0.35490252       3.62687293
O        5.58444148       6.98090787       3.89849829       3.28281773       1.01432443       5.19260592
O        3.01959551       3.09019619      10.09600638       1.77885654      -4.48633123       1.43828349
O        6.23998153       8.66350606      10.06643207      -1.50485978      -1.59680786      -2.78308221
O        3.64912705       1.82742268       1.32495324       1.61845783      -3.84452667      -4.20132061
O        2.64499856       3.43902922       7.79920495      -0.88770413      -0.94865110      -4.69464389
O        7.33855561       8.24005437       1.20878649       2.40419712      -3.71476447       0.85664858
O        9.36296618      10.58821104       3.27266162       1.66240295      -1.06305555      -0.01870190
O        7.08440586       6.71296574       7.71820342       3.51232684       0.78753051      -0.40721838
O        2.85381705       4.74882231       1.98516172      -1.42430032      -0.37173676       1.20035238
O        0.54648503       2.84921148       6.56629765       1.79246790       0.67306544      -0.57785624
O        6.70390844      10.73311727       2.05039576       0.28695909       2.24367956       2.49530115
O       11.02014401       9.58203957       5.59763906       1.82294913      -1.39395057      -1.13832895
O       10.97904067       2.01879590       3.63984461       2.16682592      -3.08531649       0.63692636
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.90760867 stress="0.046007900666528066 0.005390243945569375 -0.0014117795570319685 0.005390243945569375 0.02239314245022842 0.019557747393888325 -0.0014117795570319685 0.019557747393888325 0.027954157193753503" free_energy=-2695.90760891 pbc="T T T" config_type=melt 
Hf      10.27039785       8.92676476       3.37111308      -2.40227052      -3.58032993       1.13796544
Hf       7.30139450      10.18836855       4.34347466       2.93461395       4.18915635      -6.76638224
Hf       7.99847064       1.68707748      10.30041001       3.12629017       7.33412213       0.57836412
Hf       7.05927250       9.97655995       0.09967516      -4.37821833      -5.39351390       4.26200051
Hf       4.81981164       0.18686184       2.40758521       0.98087941       2.26275178       1.62697389
Hf       7.13322584       3.62988650       7.61492791       1.83441293       7.83101046      -4.17052573
Hf       2.48438748       9.40278651       1.14113215      -1.07549075      -3.10079472      -2.38833943
Hf       5.17140652       7.27410620      10.83850630      -0.90414919      -2.02399442      -0.48992324
Hf       6.73790139       3.89450029       1.31478609       4.17454629       4.79292163      -0.60977667
Hf      10.46494389       3.91806940       8.30723575      -4.78846517       0.11246162       0.51277715
Hf       7.10296209       6.40214531       2.59487657       1.67300361       7.33971912       1.44166678
Hf       0.15516991       0.78449574       2.13391667      -1.23702548      -2.30836479       0.89842292
Hf       0.58459360       5.50682037       3.38206186       0.24110740       1.17192723      -1.18267428
Hf      10.28602295       9.90760139       7.35371664      -0.30114717      -1.32886940      -1.65910077
Hf       1.48639237       3.13066963      10.84062215      -0.17275248       3.76065058       1.28664512
Hf       9.61712037       5.07797037       0.78752261      -0.14722842      -0.84915237       1.42810920
Hf      10.12489848       2.93607538       4.52223966      -5.78873939       5.65867979       2.34545307
Hf       9.08754978       6.75269210       8.84717931      -6.48926146      -0.35082223      -0.22506664
Hf       2.51319849       9.45672555       4.91322146      -2.03428072       2.19174183       0.12645682
Hf       5.54575488       6.20040923       6.32868970       1.36486991       1.68515856      -0.73326015
Hf       3.25303253       2.96942121       2.52676417       0.31919879       0.77331772      -0.82353164
Hf       3.88148543       6.80373156       3.03767023      -4.88733824      -5.60721206      -2.83705389
Hf       2.09038436       4.61683319       5.96130134      -1.62224958       3.47878865      -0.04454703
Hf      10.78996556       0.13312051      10.32636854       1.97075793       1.02480687      -4.15670376
Hf       3.59213504       9.31344111       8.12606422       0.38270541      -4.63482943       0.87005735
Hf       0.80809117       7.49780981       9.66590436       2.45660660      -3.17723551       0.19727393
Hf       6.38817855       2.68600493       4.45173673       1.52866270       0.64841922      -0.01748882
Hf       6.44084857       0.67826977       6.81697945       1.53536108       1.86380910      -2.26824361
Hf       3.63369467       4.86611724       8.68010317       0.64928608       2.05489576       1.89704579
Hf       7.00323727       8.91487652       7.58585731       0.64539002      -4.02172704       2.77199076
Hf       3.95392239       0.52579441      10.18115674      -3.14456933       3.82319962       0.72186299
Hf       1.71758748       1.59710850       7.26210599      -1.84936514      -2.05788666      -0.98548588
O       10.30972656       6.11702861       7.78330939       3.51365298      -1.87793466      -1.58207812
O        1.41354045       9.92989714       2.85067032      -0.60913958      -0.58850973       1.53488185
O        9.16026853       3.47816744       6.65775890      -1.02436025      -1.15333415      -0.64084233
O        5.13053776       7.93082374       7.60556349      -1.64156160       1.70977161      -1.41339040
O        3.55472912       7.86495637       9.59114818       0.59953010       0.57282137       0.35831619
O        4.96455237       5.29690703      10.17144466      -0.19987864       3.47876753       1.36347944
O        4.10651105      10.05512952       3.64094479      -2.63310984      -4.17419965       1.07839720
O        8.73821204       3.35038514       0.58549252      -1.32738112      -0.43894959      -0.40192859
O        6.53774222       4.55592127       5.57965341      -0.22094909      -2.26539632       0.49106187
O        8.04170538       3.25748559       3.78925822       4.11689448      -1.97041576       0.19063510
O        1.17811310       7.90485433       0.31829837       2.76667918       1.25964363       2.96695879
O        1.02717544       1.75111735       9.77960027      -0.78024419      -2.98648260      -1.15203266
O        8.31096217      10.93745604      10.24957260       1.72271277      -1.53399005      -1.03987406
O        9.82748178       1.09052022       0.56033473       2.91831358      -0.11472435       1.58085543
O        8.48274162      10.68301017       7.32875322      -3.21925922       1.08172182      -0.43126207
O        2.03306457       3.89967745       4.24707451       1.59786019      -2.34445060      -1.94575616
O        5.67338835       3.26251069       2.69746343      -4.76018336      -1.94312522       3.62585658
O        0.51616941       9.21253924       8.92940210      -2.43597610       1.81006434      -1.15960073
O       10.99536864       4.29019562      10.38201345       0.39269942      -0.78831952       0.03497504
O        3.60953354       5.86100049       6.35152083      -2.02245820      -0.75549505       0.75439094
O        1.70926582       2.04962802       1.35631351      -2.08653215       0.24099909       1.17607749
O        4.65031220      10.27201919       0.07163389       3.79966826      -1.69020109       3.08373490
O        7.75539807       5.64024634       0.64042812       0.01010163       1.29997033      -1.21528958
O       10.26254370       6.66661227      10.43978599      -1.60245479       0.39297915       0.35736287
O        6.78046846       2.13018347       8.62121601      -0.84265336      -4.81344522       0.82541033
O        2.36759361       8.54881571       6.75936597       1.91787558       1.92478955      -0.99397565
O        3.86439105       8.00242031       1.59391080      -0.08403949       1.55244958      -2.89940517
O        5.21785296       2.03791050       5.93196739       2.02167739      -0.41046467       4.47224874
O        8.40757547       4.53286344       8.71897570       0.43837205       1.31117400       1.69800936
O        5.57917857       5.74007878       1.74871460      -3.37884270      -1.95604870      -0.53250339
O        1.74078171       5.85207571       8.91261750       1.88240966      -1.40487197      -0.76321293
O        6.35926124       2.46736774       0.38905344       0.10893908      -5.61394581      -5.45448125
O        2.05074631       6.77844136       4.00162518       0.57735611       2.13102886       0.09012593
O       10.96029839       0.51370024       7.95615537       2.52194893       0.11393676      -0.74095723
O        5.78266929       0.49821587       4.36272766       0.36577321      -0.69944271      -2.28223440
O        2.91572309       0.83454109       8.42622189       2.74822816      -0.99124223      -0.14164092
O        5.45133329      10.37177488       7.68262445      -1.46762786       1.73917977       0.79176531
O        2.60479336      10.12801810      10.05914395       2.50986262       1.89443413      -0.10247464
O        9.91591471       7.04048257       2.72551625       5.35297390       0.75323159      -0.32330954
O        8.11924184       8.43465362       3.51249460      -0.04913959       1.98465623       0.56981254
O       10.75554465       4.04384926       2.34736816       0.85469759      -0.00299758       0.73250315
O        5.58167074       5.17881004       7.89726465      -0.36939224      -4.80745041       1.66385104
O        1.98212485      11.09507302       5.77028555       0.50937369       0.61489478       0.71700184
O        0.97606545      10.31163226       0.48086779      -5.46177115       5.51565240      -0.24667164
O        8.93929556       8.71160684       8.35503474       1.02337794      -2.26605306       1.21674936
O        9.66696223       2.09124296       9.22000485      -2.16486264       0.41043117       1.04473751
O        3.11392691       1.27113604       3.27006182       1.08180170      -0.24021804       1.37856614
O        6.87772088       9.18192894       5.70287191      -2.34217169      -1.59519463       2.43514142
O        8.07331745       0.94213304       5.13033627      -2.24953662      -0.93360997       0.92463986
O        8.49923876       5.33419842       2.89982597       0.72698142      -2.78482224      -0.75310948
O        0.06693913       4.91047993       5.07228794      -1.32195594      -0.09852715      -0.28938207
O        5.07680876       6.45389420       4.30401366       4.44507780       0.77355818       2.04475498
O        3.24734832       3.49973688      10.16132317      -0.82830485      -0.67430084      -1.32891862
O        6.40303835       8.78992605       9.69631873       0.40034506      -0.06377199       2.01070458
O        4.17483060       1.64100813       1.04330159      -0.70264618      -1.85410431      -1.59629987
O        3.08416310       3.54897783       7.14443586      -0.53438832      -3.62616142       1.95847561
O        6.42889424       7.89452968       1.21702284       1.25579943       2.85902019      -2.19033534
O        9.65551962      10.37168336       2.26423234       1.93938523       0.79753205       0.73963695
O        7.24939025       6.85130040       7.34419405       2.41108638       1.96821338       0.51345468
O        2.91507741       5.03415472       2.26697487      -0.14431413       0.17309609      -0.26702933
O        0.44177622       3.34063618       6.84528264       3.57802286      -2.16379013      -0.01778157
O        6.72500926      10.74915090       1.99460401      -0.36296868      -0.33442736      -1.13214684
O       10.56140524       8.94710228       5.51854478       0.27937679       1.71674710      -1.27713249
O       10.74637039       1.28790220       4.09639332       1.88410750      -1.68315143      -2.85447802
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.3630988 stress="0.05223678633396271 -0.01514835562753457 0.0043836793077738564 -0.01514835562753457 0.03545509561338869 0.02392527599164428 0.0043836793077738564 0.02392527599164428 0.025548685574728367" free_energy=-2689.3630988 pbc="T T T" config_type=melt 
Hf      10.95776990       9.06350139       4.11449915       0.20573199      -2.59025648      -0.11327841
Hf       7.79588439      11.03732958       2.80953666       1.59052359       0.31010199       4.74941141
Hf       8.23670894       2.59626789       0.73377751      -0.79930325       2.98389961      -2.76667337
Hf       7.81290858       9.98358660      10.55301561      -4.58675950       0.50048586      -3.78112256
Hf       4.70695745       1.28425798       0.46435332      -1.41714308       0.67876806       1.85931329
Hf       7.49453902       4.32079848       7.82276350       0.40735075       1.66737656      -0.87366118
Hf       1.81251312       9.91345576       1.37980830      -1.93335640      -1.14612695      -1.20102594
Hf       5.16429046       9.04464827       8.82272372      -1.44247748      -1.18907582       0.46523424
Hf       6.50950235       4.96392480       2.32050016      -2.83526507      -1.01457231       2.17610054
Hf      10.40454491       3.51056525       9.38546231       0.29384393       5.00888338      -3.46050211
Hf       5.17320125       8.89759442       1.63585730       0.23887661       2.82592152       0.89695127
Hf       0.44785807       1.05877097       4.58519190       1.10756173       2.05523861      -0.00949398
Hf       0.41880403       5.45762785       4.45181781       2.17542841       1.68680793      -1.68288600
Hf       9.34467764       7.80036112       6.54338489       7.44497748      -5.48640133      -3.39129878
Hf       0.92357193       2.68930627       0.59435955       1.86468498       1.93483252       2.34472759
Hf      10.49864505       5.65859775       1.58307909       1.67807545      -0.05086249      -1.03052559
Hf       9.41469829       3.24538842       5.44322168      -0.23005276      -1.25467778      -3.64342764
Hf       8.05745399       6.60422895      10.18707909      -0.92595554      -2.72618187      -0.76507571
Hf       3.49824671       0.07710150       3.85830209       1.62979235      -1.79688091       0.55797218
Hf       4.77094268       5.32228086       5.21414620      -2.07074003      -0.95777271      -1.25195539
Hf       3.48675823       3.18684037       3.42727527      -0.53678521       1.98103853      -0.70075576
Hf       3.20982167       6.41439155       1.50744066      -1.20581989      -4.47117244      -2.26040180
Hf       2.62278411       2.90683817       7.12719164       5.64111192      -0.59412433      -3.01831758
Hf      10.62078902      11.08611757       9.80089936      -3.70663057      -0.09654049       7.17392199
Hf       2.83164470       7.43713580       7.02116438      -3.14123073       0.54562775       0.81237343
Hf       0.20264756       7.57625931      10.07160145       2.42853631      -6.29520479      -1.93826895
Hf       6.18809936       1.98105366       5.35232479       1.41125182      -3.52113900      -0.10519883
Hf       7.99072512      10.36061829       6.84528019      -3.69576037       1.05460308      -0.89458734
Hf       4.28360383       5.16783471       8.79327237       1.03716514       1.90171878       4.53107758
Hf       6.41893247       7.59124340       5.84932707      -0.39168300       1.25738569      -2.32220066
Hf       5.32828985       1.21332397       8.75704173      -1.65159438       0.28607473       0.01644791
Hf       1.85822481      10.88874869       7.24952121       4.99157234      -1.11642296       1.17873669
O        7.79143122       7.88111962       7.23459077      -3.06653150       3.27483767       5.21856492
O        0.95851322      10.54253279       3.15423674       0.21748579      -2.30531108      -0.23318160
O        9.49455487       3.62613042       7.21463123      -1.80477218      -0.77007312       4.51021505
O        4.31383814       7.23294288       5.55083207       1.20134213       0.36256930      -1.25728947
O        1.45013052       6.90809204       8.24778989      -0.19237051       0.15810157       1.27873359
O        3.69739288       6.03882792      10.78388260      -0.44709626      -1.40529507      -0.00411378
O        3.69269823       0.17505213      10.13924723       1.90916324       1.77651442       2.01358722
O        8.81334409       1.32653659       1.95580412       0.79509295       0.00877368      -1.29957627
O        4.36002334       3.38889846       5.68633057       1.15273211      -2.38551957      -1.85175470
O        9.81000697       5.03127846       3.22420830      -0.30400814      -2.28547003       0.92025050
O        1.93113793       7.69629154       1.10408334      -0.53541187       3.72631419      -0.07467847
O        0.80030444       0.86951337       1.00594899       1.09876976      -1.97411893       0.34985561
O        9.35169718      10.28356321       0.32565946       2.03189809       0.75420252      -0.10885655
O        2.23212521       1.45345219       3.60625375       1.38140210       1.56761843      -7.06413904
O        8.85058184      10.55423698       8.66050629       2.93269096       1.13620251       2.90298869
O        2.51802443       4.75205034       4.07782255      -0.57568154      -0.62329577       1.29608777
O        5.48070412       3.17037144       1.94407849       4.36919468       0.47402185      -0.59284863
O       10.03953319       7.96038340       8.85907810      -2.88413677       0.42312019      -1.67546343
O       10.15838182       3.70814561       0.63722985      -0.41578545      -3.43759182       1.49809649
O        3.49358616       5.34408045       6.89725889      -0.98698546      -1.25825803       2.36726309
O        2.31426058       1.34516624       5.47655795      -2.13776828      -0.87597483       8.69688623
O        5.63283471       2.32823135      10.33666865       3.55027417      -0.38280315       1.49718792
O        7.70739260       4.90442918       0.67017326      -0.29638139       0.11752250       0.85381008
O        9.49483467       7.10744259       0.53527101      -0.39023953      -0.41968085      -3.06263322
O        8.69007172       2.57383340       9.89642680      -0.86390351      -0.96076322       0.89794891
O        2.48575691       9.26015451       8.24394384       2.70260137       0.83705054      -1.99524124
O        4.81249376       9.25824160      10.97049553       0.15814555      -0.64126161      -0.79092397
O        7.15762789       3.47012458       5.97386890       2.47725897       3.68295038       3.11391667
O        9.17596827       5.27101648       9.12771133      -4.38488066       1.19229382      -0.52794399
O        4.72867795       4.79569449       3.22057740      -2.01847806       1.74056581      -0.05187873
O        0.24384598       4.96229768      10.18970966       1.14185389       0.79836373       0.73350392
O        6.68095402       0.31717341       0.12776686       1.24110466      -0.26694744       0.81866186
O        3.37267545       9.43107081       2.55712800      -0.03045697       1.06333328      -0.17199659
O        0.34162089      10.91007166       8.32293871       1.56470484      -0.30891980      -4.90757664
O        7.74050350       2.19201032       4.04432444      -0.75799194       0.66206916      -0.38652509
O        6.64378170       1.50627438       7.38097806       0.15442184       0.73431065      -1.03283053
O        5.84551202       9.31413821       6.67595936       0.09421733      -0.64812335       0.04867338
O        6.62033300      10.35220433       8.57485443      -1.90932279       2.20602796       1.47060558
O        1.28585744       7.20742720       5.13942490      -1.04902013      -0.28409582       0.16845731
O       10.90221996       7.12800103       2.80104761       0.98236491       2.92195736       2.75880077
O        0.38456739       3.08922885       4.80064650      -2.04950265      -0.06027511      -0.55988604
O        6.19189564       5.71415436       9.43313501       1.95915675      -3.08049568      -0.91006043
O        1.54102163       9.78930857       5.78996962      -1.10332346       0.53399121      -3.04911223
O        0.59756947       9.22188111      10.73397899       1.06893019       5.86818088       1.33379067
O        8.06444176       7.91426229       4.80884842       0.97388669      -0.12599074       1.72791057
O        0.24729315       1.95981333      10.04953106       0.24877491      -2.16832950      -0.65705229
O        5.05424055       0.51139779       2.24539876      -1.22288066      -1.74636284       2.76387246
O        4.82534900       0.36903948       5.18045060      -0.95345769       1.05291003      -1.26631876
O        7.41407208       0.12395136       5.19307337      -0.03438712      -0.80910251      -0.27647704
O        5.18289100       7.04215235       1.85087671       0.39765581      -2.46800504       0.42209063
O       10.28373460       5.40028484       5.83484059      -1.41763425       0.80722520       0.32736747
O        6.48556037       5.61152940       4.45962797       2.21312328       1.00417977      -2.39446700
O        4.38762098       3.08385665       8.97273214      -1.73587187       6.10961463      -3.85744626
O        4.51550214       7.17357232       8.30292842      -0.91302346       1.88495769      -0.77469586
O        3.18497588       2.72510072       1.60488768      -2.29698735      -0.96087585      -3.27785352
O        3.48468503       1.36357341       8.01401876      -2.21130231      -2.87440983      -2.97895194
O        6.93727604       9.39363502       2.30054684      -0.07981466      -0.29539522      -1.38318502
O        9.47951158      10.07613937       3.48208757      -0.57833014       0.72512983      -1.08382967
O        6.70632741       5.97455734       6.85342591      -0.16272565      -4.74254951       2.02704052
O        1.49933959       5.09105677       1.74554478      -1.58892972      -0.10804643      -0.61075755
O        1.20200565       3.32227344       8.04547367      -4.08535212       0.43797094       2.07380785
O        6.69182460       8.21323413       9.68269829       4.05562213      -1.46075159       2.64987668
O        9.92270433       9.50653242       5.90724633      -0.51522076       0.16716102       1.25078042
O        9.91027372       1.14086202       5.56950992       0.35017015       1.55269868       0.62730220
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.45910291 stress="0.07173693025342641 -0.015336126592417195 -0.005601537123615479 -0.015336126592417195 0.03917015052851282 0.015040193476277195 -0.005601537123615479 0.015040193476277195 0.06519573029835089" free_energy=-2692.45910291 pbc="T T T" config_type=melt 
Hf      10.91127881       9.07782404       4.05174595      -2.61736951      -4.16428895       0.12900852
Hf       7.72567580      11.08734183       2.89051120       2.72462466      -1.02355353       1.37481164
Hf       8.18693572       2.53671706       0.75989476       1.21005599      -0.86773149      -4.12957015
Hf       7.71518754       9.93829644      10.54851645       3.32187860       0.10980865       0.70499920
Hf       4.56473431       1.30798981       0.50778366       4.45570848       2.58203030       4.39943018
Hf       7.52513632       4.43792002       7.82330587      -1.88978028       0.84249933       5.84068427
Hf       1.77507844      10.00877438       1.35323498      -0.50985812      -3.09934195      -1.61773350
Hf       5.21303079       9.10061152       8.81417614      -5.94320882      -6.71801525       0.49502060
Hf       6.50361199       4.87766670       2.28255021      -1.51878054       4.10805457       1.76459205
Hf      10.40733453       3.50613418       9.36842280      -2.41007311       0.84244341      -1.50280315
Hf       5.21736012       8.89423921       1.63895537      -1.63530281       0.35776365      -0.07387458
Hf       0.39202711       1.06622003       4.70511817       0.97573389      -0.68378611      -1.18482030
Hf       0.47782925       5.40096539       4.45075061      -3.61952030       3.89200622       1.03784432
Hf       9.45325116       7.78028295       6.58590320      -0.59520841      -3.23918687       1.36278811
Hf       0.98532446       2.68860806       0.63476013       0.52272977      -2.23853997       0.18679008
Hf      10.70328149       5.67160961       1.55366206      -0.55207734       2.53599025       0.46652039
Hf       9.46251316       3.23146053       5.39344358      -6.22081626      -0.19873345       1.65213785
Hf       8.15672029       6.64190210      10.26356591      -1.79128012      -2.16068260       3.72504163
Hf       3.52938128       0.10292896       3.84319282       0.50976665      -4.43901164      -1.89043511
Hf       4.66164629       5.23500265       5.26100661       3.21065516       2.76694666       1.07957942
Hf       3.51704797       3.30779107       3.46236884      -2.09819669      -1.74088830      -4.49943260
Hf       3.24952281       6.26799592       1.46394934       0.06167565       3.36989683      -4.90410462
Hf       2.64525847       3.01792840       7.14285195       0.64720498      -1.14304483       1.49746015
Hf      10.61827031      10.91126526       9.85689027      -4.11294480      -3.70453651       0.72734832
Hf       2.77467467       7.53465058       6.97436695       0.27079418      -0.17812511       3.97595168
Hf       0.16829640       7.50901905       9.99717949      -0.21647007       0.92612661      -0.99103648
Hf       6.14737300       1.94880668       5.38325654       6.00428885      -1.70645846       1.89607504
Hf       8.11651687      10.38538988       6.73638834      -2.72512003       1.14716354       1.64905608
Hf       4.24163111       5.17066765       8.86159792       3.69559374       6.22667904       4.10837911
Hf       6.45552732       7.63380003       5.78883156       2.19820205       1.63636482       0.94895508
Hf       5.38098764       1.17992027       8.76352256       0.12676651       1.12250930      -0.04671386
Hf       1.86593522      10.96262883       7.20956793       2.29350068      -7.01558444       2.87474299
O        7.64296762       8.26949195       7.42964642       1.02787469      -0.34924755      -2.91868381
O        0.76764561      10.26985914       3.04470388       0.96524656       1.49450990      -2.52160703
O        9.21756689       3.64659390       7.44138060       5.54175634      -2.68962075       0.31296877
O        4.39264774       7.22721968       5.78048336      -1.64632074      -2.52132652      -3.00934597
O        1.19595867       7.05993472       8.43994751       2.57648449       1.01403671      -1.90756496
O        3.67066984       6.27778931      10.62403737      -0.48704968      -3.02334898       0.98799633
O        3.63492459       0.24436736      10.57252619      -1.37615024       0.67817180      -2.38793203
O        9.10571225       1.20744949       1.80287246      -2.76639241       1.30701550       0.63888750
O        4.21332726       2.98848938       5.38935861       0.28019443       2.02393182      -0.88893835
O       10.02327042       4.72814368       3.28907734       0.95410245       1.09618210      -1.04248687
O        1.82630328       7.88738796       0.90693661       1.97027288      -0.31387796       0.97849423
O        1.35072993       0.86622181       0.95274637      -0.72364665       0.71386436      -0.94544447
O        9.37818375      10.19984748       0.54494410      -1.51309262       0.34141623      -3.62287357
O        2.12180806       1.22945301       3.14589686       1.26833440       2.73041825       2.67452730
O        8.64841879      10.39521470       8.83578979       3.55456439       2.20489057       0.41895831
O        2.17573377       4.46638959       4.16171677       0.94602015      -0.93463269       1.51280963
O        5.83103786       3.15046600       2.23511776      -0.22552384      -0.99239218       0.04994125
O        9.79500167       8.20744718       8.71032305       2.21422314      -2.31420298       1.16647591
O       10.00427878       3.45336319       0.62526164       2.76121530       0.64518283       0.87752417
O        3.13139450       5.18425210       6.98384799       0.14939288      -0.53712830      -0.65951322
O        1.94583901       1.29867693       6.09572619      -2.58227462       5.76528263      -4.54226898
O        5.95210097       2.31742952      10.35441092      -2.40237035      -1.38157804      -0.31518346
O        7.60623815       4.94274023       0.64758416       0.37017268      -0.36818740       1.59407324
O        9.55312825       7.18189109       0.43135971       2.22867653      -1.94984453      -0.54802592
O        8.75675271       2.16559150       9.93590924      -1.06156106       2.04523701       1.50015759
O        3.13907159       9.49451833       8.36538905      -0.01226374      -0.80920985      -3.31118386
O        4.58261988       9.30917820      10.99006408       2.06045959      -1.83343507      -1.05524006
O        7.39587040       3.68942366       6.14786350      -1.96468397      -4.03073219      -4.28919629
O        8.82811470       5.59917687       8.98566292       2.13512580      -2.99703452      -3.28530577
O        4.31100887       5.07951830       3.27332684      -0.13254267      -0.30202976      -0.62558914
O        0.20860978       5.13046645      10.26909706      -0.49847882      -0.16695096       1.29956301
O        6.60965346       0.16445502       0.19026948      -1.10411453       1.62655843       2.18578161
O        3.45426911       9.50322497       2.59823523      -0.80212207       0.17045582      -0.04899433
O        0.23364784      10.58707187       8.05009801       0.03260887       0.91417471       0.61435745
O        7.84218266       2.26196244       4.27515277       0.14177390       0.77992214      -1.08316990
O        6.71657009       1.15417412       7.40179309      -1.21261521       2.03341241      -0.79492553
O        5.64778126       9.48293921       6.24796730       1.16543105      -2.23900630       1.52869138
O        6.50078693      10.29574713       8.89954132      -1.43580170       5.26053557      -0.75759755
O        0.87114216       7.32559817       4.95010188       1.30979605       0.37142348       1.99837601
O       11.09901425       7.30472394       2.75301049      -1.36024938      -1.75767845      -0.08605452
O        0.10222053       3.05176229       4.59167429       1.30643649      -1.47433184       0.80210959
O        6.20018331       5.19335194       9.38481964      -1.36657686      -0.38770489      -0.66838959
O        1.45021949      10.03144979       5.33175313       0.22205706       1.37078022       1.49524559
O        0.50363728       9.45212220      10.81043426       1.24053916       0.56128297      -0.94318426
O        8.14708441       7.93279475       4.75058927      -0.92110147      -1.65837436       2.92682440
O       11.00689789       1.62145135      10.05545919       3.59559494       4.36573249       1.07058074
O        5.02421572       0.31158528       2.42681288      -1.42922031       1.48823820      -1.40318684
O        4.98940504       0.47318281       4.89018495      -0.90758172       1.61252947       1.16984875
O        7.32988751       0.16489487       5.26253454       0.04935750       0.10187856      -2.44590700
O        5.24925610       6.86394305       1.81738004       0.05717289      -0.01718488      -0.03153670
O       10.24498991       5.73993105       6.08818949       0.28445044      -0.63493666      -1.94799900
O        6.46857761       5.60998936       4.29593725      -1.66658473      -0.42249633      -0.30875495
O        4.51114260       3.37133656       8.34982115      -1.85409507      -3.37253686      -1.71156725
O        4.54676478       7.16303841       8.13684250      -1.85392708      -0.05190639       0.13578485
O        3.11061979       3.06133964       1.25103555      -0.72725961      -1.08486068       0.35086146
O        3.47213368       1.02747078       7.66063426       1.82194181       2.26500783       2.24378575
O        6.88670731       9.36656997       2.39243739       0.09168622       0.50964180      -0.66134667
O        9.18800679      10.00822857       3.38261156       1.21025087       0.61707612       0.24604305
O        6.61374309       5.68195670       6.84434206      -3.36200174       5.09551147      -2.50826366
O        1.63912465       5.33396228       1.68249046      -3.80486454      -2.59094491       0.49771464
O        0.93840995       3.27448867       8.17985087       2.44076550      -0.56203875      -1.11203233
O        7.04607814       8.06848996       9.95905982      -2.82759054       2.82354760       0.34365728
O        9.60728689       9.55101718       5.78206783       2.58019209      -1.16592701       1.41835504
O        9.83215577       0.86888314       5.59378157       1.70071380       2.76208578       0.29220664
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.43408633 stress="0.05714890796139621 -0.0132677810323969 0.0073439463085691785 -0.0132677810323969 0.04761497443515811 -0.0025806500771029103 0.0073439463085691785 -0.0025806500771029103 0.03703612644801364" free_energy=-2695.43408633 pbc="T T T" config_type=melt 
Hf      10.43932592       8.62378582       3.99987677       0.67264496       1.35425381      -2.44455353
Hf       8.40318228       0.16887876       2.33407406      -3.01768399      -1.67757902      -1.67916968
Hf       7.48884981       2.84023538      11.05172376      -0.77757255       2.44053657      -1.19512736
Hf       8.00216906      10.53653258      10.33664065      -1.07024509      -0.97089391       0.40193781
Hf       5.27024229       1.18734012       1.08826275      -0.62828251       1.08484640      -2.85224448
Hf       8.07371154       4.60756641       7.64928384      -2.97432509       2.62100619      -0.66838868
Hf       1.58192515       8.87342452       1.30079688       1.50792696       1.32682564       3.31851854
Hf       4.82423604       8.76508348       8.64534115       2.50679695       0.05203446       0.94402351
Hf       5.91461609       5.13722963       2.53293988       1.86054140      -1.10326247       0.54563913
Hf      10.37050520       3.24923491       9.53649727       2.03466056       0.45703039       2.46942987
Hf       5.53454986       8.66405333       1.03144068      -1.19309818       0.60888467       1.27401168
Hf       0.23815444       0.54238663       5.46043591      -0.19136889       1.28183543      -1.64691099
Hf       0.98738410       6.07743921       4.68834901       0.03455337      -3.01511578      -4.37259010
Hf      10.35231640       7.65253842       7.22437297      -2.12186591       1.81207266       2.98504077
Hf       0.70368870       1.51939587       2.08385233       4.56904744      -0.75294619      -5.30784878
Hf       9.57453475       4.46616078       1.81197908      -0.34902642       5.54879963       2.51094704
Hf       9.68346459       3.53071983       4.84716936      -0.96729738       2.84966908       0.52863849
Hf       8.10203394       6.96906483      10.62855486      -0.93344626      -1.93476092      -0.04781207
Hf       3.61467571      10.50056851       4.02867723      -1.30110346       0.72482386      -1.47570377
Hf       4.69830357       5.51959565       5.74453185      -1.03529218      -4.44755715       3.37216427
Hf       3.01111924       3.20979923       3.33289422       0.85586594      -0.89303663       1.16139670
Hf       3.14937525       5.30356224       0.69465861       2.67910706       0.34596893      -0.00713070
Hf       1.87037918       3.41603259       7.03852279       2.45629975       1.56434801       2.86171070
Hf      11.00306173      10.86631465       9.47693345      -1.70418592       0.31262854       3.00846623
Hf       2.75881487       8.33317928       6.36300309       0.72649633       3.81188231      -0.38790422
Hf      11.09604247       6.76804273      10.30343100       3.50258232       1.92508449       1.74261488
Hf       5.87005413       2.03508244       5.09168767      -3.13262821       2.39309993       2.23953346
Hf       8.07144730       0.11747987       6.58131873      -1.56246270       1.22442948       0.01675642
Hf       5.07317787       5.31662998       8.90826851      -1.19693042       0.81303213      -1.17378804
Hf       6.55005821       8.53612951       4.78869328      -0.67634178      -1.16823858      -2.22391681
Hf       5.19348501       1.88243092       8.99067990       0.71130088      -1.55077795      -1.79026980
Hf       3.01933537       0.37072325       7.42876649       1.03455955      -1.04584792       1.79892232
O        6.68324026      10.00071108       5.87180643       3.11787381       1.71180860       2.83843486
O        0.82454332       7.48951392       2.74893507      -1.42346078       1.29190616       1.14860206
O        8.68044250       2.96474278       8.67388725       1.60190286       1.35966350      -1.30923668
O        2.84782028       6.78755764       5.46891329      -0.93217875      -5.60172508      -1.36053139
O        0.79691636       7.05876145       8.19643943      -1.00059109       0.49995083      -0.26808837
O        3.74187409       4.63465233      10.13746127       0.27505482       0.04499358       1.54870555
O        3.94386154       1.83819774      10.40934285       3.20018609      -1.76317254       1.69167690
O        7.32325784       1.64696169       1.50385930       1.23494785       1.73691732       1.00745219
O        5.97819623       3.82907555       4.30548950       1.21715848      -1.07648071      -1.22876724
O        7.94257692       4.01841178       2.81259675       2.47407911      -0.40181019      -1.29364268
O        1.32811384       5.60851397       0.27455880      -1.45101597       1.98205159      -1.08793960
O        1.29360863      10.73114927       1.73103986      -0.30187199      -1.84886414      -0.39294522
O        9.39056882       0.11654596       0.38446031      -1.97783292      -2.11429115       2.94658874
O        2.63258583       1.33119848       3.82846231      -2.39354334      -1.28549281      -0.11456661
O        8.97727106      10.77711853       8.67189636       1.08318391       2.13726833      -3.41674036
O        3.96603999       3.62462804       5.18506538      -3.24717604      -0.49388467       0.09162835
O        5.78582845       3.68919619       0.96361040       1.86171937      -2.11261983      -0.34751863
O        9.26448428       8.51366138       8.82830385       2.45264289      -2.87743659      -0.31503767
O       10.92013729       3.20855587       1.58855715      -0.34192296      -0.50553226       0.90952378
O        3.76130747       4.75395326       7.47233645      -2.00355046       0.49583313       0.58904869
O        1.41399141       1.45404532       6.83593021      -2.06367046       0.24221891      -1.97436818
O        7.51683788       1.20555646       9.84770134      -3.55834725       2.21483902       1.59232040
O        7.11473103       6.24751267       1.18727902       0.58375517       0.39783817      -1.19275388
O        9.99438487       6.85058753       0.94008806      -0.73100292       0.18705629      -2.09796345
O        9.19640687       3.97262101      11.10696292      -2.68465248      -2.24981496      -0.67601583
O        3.10792670       9.27382149       8.09805305      -2.37502357       1.10968157      -1.90311039
O        4.39904638       9.73102754      10.97756905       0.79245870      -1.79325201       0.92870263
O        6.20148232       4.89211975       6.75984493       0.76045042       0.92723635       3.94955627
O        9.12637844       6.26831060       7.10374816       0.75229995      -0.60255075       0.24538889
O        4.07554331       4.59797007       2.40704350      -1.74902625      -0.58943308      -1.07344465
O        9.75461409       5.67994726       9.85054473      -1.97813378      -1.50381735      -3.60368644
O        6.60691360      10.80928098       0.86763378       0.16569042      -2.01966365      -0.34100102
O        3.09317808       8.78803779       2.62642067      -0.64724041       3.13070310      -1.21363078
O        1.58228380       0.16616733       8.94223646       0.67344008       0.05153117      -1.50031245
O        8.16162620       4.36478463       5.82896989       3.75719407      -3.40505384      -2.14762832
O        6.39932437       1.59263922       7.12171647       1.86526087       0.15873616      -2.88016410
O        4.69887482       8.98006279       4.71868252      -4.30832974       1.82255947       0.63454324
O        5.32387055      10.76751575       8.45359350      -0.96757500       1.15658815       0.73592914
O        0.74757222       8.00128181       5.32163907      -2.92574956      -1.90736111       2.79670502
O        9.87341462       5.47996137       3.92388045       3.42839468      -1.06412626       0.41880316
O        0.02696919       1.83483975       3.73996640      -2.53275364      -0.38066813       5.49523018
O        6.86649164       6.82078751       8.98957094       0.74930091      -3.04833391       1.53901911
O        1.76352631      10.01365975       5.17620524       1.49287852       1.52802825       1.17359930
O        0.37252775       9.28496887      10.45193003       1.07888743      -2.21520138       1.83849872
O        8.67869320       8.38069892       4.35390839      -2.22830222      -1.61962134       1.00524953
O       10.71374599       1.63339757      10.55001351       1.24689451       0.25018582      -2.75355239
O        4.87611455       0.82822176       2.80244992      -0.95769267      -0.66049488       3.29175346
O        3.79974904       0.70792106       5.71679769       2.92907632      -2.36576429      -1.37501520
O        7.28766277       0.93369442       4.61350242       3.49272853      -0.80020053      -1.20197332
O        4.44996643       6.94639043       1.41338117       0.16325407      -0.80893562      -2.12952074
O        0.17207402       4.10400089       6.03978438       1.51471440       1.04606736      -1.05386629
O        4.97943505       6.28154094       4.17145862       3.90965411       3.01432615      -5.52872721
O        6.25249245       3.57113874       9.45451707       0.41879757       0.71785516      -0.22526877
O        4.21590584       7.03719734       9.24040180      -0.37391617       0.11247697       1.49326808
O        2.41757042       2.35483710       1.55263918      -0.50753773       1.22160808       0.49586183
O        3.65261888       2.16356229       7.72871368      -0.13584603       0.45219813       1.20661653
O        6.34270467       9.52294281       2.98976273       1.40168891      -1.51243436      -0.44346399
O        9.98985283      10.25215973       2.96584529      -0.13810990       0.94489498       0.35017943
O        5.03744995       7.88406341       6.88199323      -0.96743541      -0.72278736      -0.85877928
O        1.68519888       4.55021396       3.51578406      -1.84792734       2.48170409       1.69663797
O        1.07100198       3.86686155       8.79619161      -0.98638433      -1.29980913      -2.01992555
O        7.20250507       8.62623288      10.83274856      -0.94539188       1.78527245       0.82490940
O        9.88447569      10.19806863       5.90473206       1.21173937       0.77146619       0.08537390
O        9.82394975       1.85431534       5.91692187      -0.54334166      -2.32790720       0.85298662
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.43589105 stress="0.026289181800049397 0.0070498702785714755 -0.008756689404813965 0.0070498702785714755 0.061468288952328726 0.0014702053565254472 -0.008756689404813965 0.0014702053565254472 0.014207984178818946" free_energy=-2690.43589105 pbc="T T T" config_type=melt 
Hf      10.43225296       8.75620345       3.89168368      -2.14162786      -2.22948437       2.45997292
Hf       8.41065133       0.06663768       2.25770920      -8.41203529       0.14030554       9.38055664
Hf       7.44811079       2.90476031      11.09482099      -1.38178052       1.03270546      -0.47373211
Hf       7.94873641      10.57190850      10.40256746       0.64238178       1.82117275      -1.58855829
Hf       5.25469761       1.20041796       1.01656444       2.64979865      -1.30847304      11.13084171
Hf       8.03166085       4.56871587       7.68327945       1.44645834       3.39021632      -1.06567559
Hf       1.58180074       8.89687799       1.28927774       1.73682560      -0.23657361       3.05042639
Hf       4.83627634       8.91597160       8.67453082      -3.78132293      -0.71818446       1.64768292
Hf       5.85934083       5.03403942       2.38215973       1.20309836       3.34402685       2.25030387
Hf      10.28966717       3.32255713       9.43547967      -0.31056504       1.17943552       2.44606214
Hf       5.62022982       8.74144762       1.03453897      -6.10140505      -0.56015891       2.51984545
Hf       0.14573118       0.66925979       5.29992790       3.05015120      -3.46507631       4.36641515
Hf       0.92671854       6.06126263       4.69761702       2.66840894       0.34740885       2.02342560
Hf      10.25431701       7.64947211       7.23790266       1.76429437      -3.25095721       0.44141790
Hf       0.78909131       1.51508976       1.90447953       2.94609970      -1.32360745       3.58873722
Hf       9.73668776       4.57047950       1.96348687      -2.12379156       7.20836233      -0.93171527
Hf       9.55189122       3.38366965       4.96018450       4.92349988      -0.99990769      -2.27765225
Hf       8.16446958       6.88803609      10.56728250      -4.76753440      -2.01768519      -0.14413213
Hf       3.52654245      10.40089679       4.06699040      -2.05805944       4.38891308      -2.68861290
Hf       4.83884515       5.55364457       5.94268180      -3.71813733      -0.68669544      -6.09990197
Hf       3.01811523       3.19082059       3.32147738      -2.76635536      -0.98043230       3.04222815
Hf       3.21219010       5.26548633       0.65240777      -1.64416579       3.88211838      -4.75855850
Hf       1.82886897       3.53243792       7.08301199       0.61525437       0.86755896      -0.60182526
Hf      10.89628295      10.87128332       9.48349758       1.50838105      -2.23211391      -0.88583569
Hf       2.81175058       8.23471916       6.39184588      -1.26377591      -0.24329544      -3.03774762
Hf       0.15340983       6.84887288      10.37451908      -2.01276895       1.51991672      -4.46450342
Hf       5.85152800       2.04668589       5.23293002      -0.88443281      -0.83892669      -2.98621590
Hf       8.17942568       0.09136895       6.56810072      -0.08675056      -0.58260632      -2.81015513
Hf       5.02488105       5.38057988       8.77188631      -5.11251896      -0.13841323       8.76633446
Hf       6.58191720       8.48255713       4.88263492      -1.75844891       2.58206755      -2.81784804
Hf       5.38758287       1.84465169       8.90898971      -1.24967994       0.77290172      -2.05415993
Hf       3.11503098       0.29223154       7.45499304      -1.58878317       1.26505470      -2.23710141
O        6.67338200      10.02134750       6.26181921      -0.06869394      -4.23312518      -1.05886170
O        0.74511560       7.63908126       2.86710893      -0.74722417       3.14345892      -0.05950249
O        8.68891255       2.84042864       8.53157226       0.70776575       1.85590538      -1.01952023
O        2.81542902       6.16593300       5.35368145       2.65373670       3.33897276       1.68793961
O        0.57457007       6.63916347       8.39090183      -0.20856927       1.53142705       0.31142711
O        4.07855830       4.29124049      10.42505870      -0.57465599       1.23860553      -0.96391959
O        4.55482141       1.20062100      10.61080458      -4.43290226       1.15785840      -7.82745754
O        7.20922016       1.65217706       1.60020969       2.62658697      -1.80048870       0.28397964
O        6.25900582       3.86953732       4.48108967      -3.34084482       0.23159377      -1.76334049
O        8.42121501       3.66231952       2.81617022       0.25395272      -0.16294859       2.08798288
O        1.10587674       5.66047523       0.39445496       1.78767762       0.07130437       0.12475103
O        1.07324889      10.60194877       1.80463709      -0.69686311       2.08493807      -1.17206057
O        9.28697830       0.20933620       0.82022099       3.13443680      -1.08759484      -9.40711749
O        2.16658028       1.08109171       3.81859106      -2.80191984       1.68207394      -1.09270410
O        8.97038914      10.99494345       8.25745998       1.18494346      -0.31266189       6.06414644
O        3.77417494       3.22070280       5.11099153       1.13913405       0.23831661       0.77568802
O        6.03491712       3.47368816       1.15556409      -2.08937384       0.78023340      -0.30906447
O       10.16499460       8.64357396       8.84297905      -1.91325137       2.09221649       1.32235454
O       10.84464058       3.24070144       1.82267449       3.22573444      -4.07009746      -1.23301658
O        3.40337683       5.16729067       7.33829769       2.64564816      -1.09765971       1.11365174
O        1.24497658       1.62915932       6.79631193      -0.20110395       0.80883732      -1.02716160
O        7.03580592       1.30710788       9.98780185       2.20115603      -2.50040763       0.46764012
O        7.12073147       6.29313461       1.29888941      -0.25490640      -0.95085475      -0.67647237
O        9.65251607       6.82450937       0.50294806       2.99166354      -0.27885719       2.04343167
O        8.88619901       4.16365457      11.07843748       2.44852444      -0.11464472       0.49228849
O        2.81794718       9.39264846       8.12809521       3.33028996      -1.54679178      -1.49844763
O        4.26095175       9.76489475      10.86967542       3.04329186      -3.14218415      -0.06907737
O        6.15366456       4.90837019       7.42158079      -0.45284153      -0.85099791      -8.60292000
O        9.32050629       5.94284163       6.68109231      -1.16747766       0.77516089       1.49034213
O        3.84450993       4.65899651       2.21816178       2.10429413      -2.97781995       4.15927044
O        9.28722300       5.94671767       9.19559447       0.94044916      -1.10883647       0.87659706
O        6.63573895      10.60804895       0.57238424      -3.01314075       4.13821956       3.66202765
O        3.20476170       9.24431282       2.21564229       1.13387868       0.22394201       0.42481853
O        1.46286381       0.23860518       8.83622787      -1.62525116      -0.79964849       0.65743722
O        8.08886835       4.05312871       5.56872930      -2.37669653       1.14538145       5.34129037
O        6.28711940       2.05534077       7.02002010       1.41123726      -0.70190040       1.22088718
O        4.27361629       8.81708028       4.64803852      -0.19589975      -1.15060056       1.33459513
O        5.14803535      10.88502505       8.38232182      -0.90530162      -0.05477515      -0.05272118
O        0.72877396       7.90748212       5.91638860      -0.64934722       0.03931565      -0.95732098
O       10.36880244       5.95258659       4.08323007      -6.09370330      -2.01862022      -3.93020269
O       10.94270961       1.89753008       4.06405682      -1.52676127       3.28283859      -5.06881813
O        6.80684751       6.23660899       8.99647507       1.67698730       2.01643214       2.06580722
O        1.86973573      10.49584910       5.64383947       0.51616708      -2.91475619       0.10526315
O        0.21390712       8.97608079      10.91976219       1.21957787      -0.17801321      -0.87223860
O        8.51293184       7.89280026       4.34002348       0.23571119       2.69948447       0.17351210
O       10.50440967       1.57720217      10.21550524       0.66207465      -0.53336471       0.12928639
O        4.33566983       0.78623294       2.84733289       2.34447336       0.68752276      -1.30931706
O        4.13375714       0.27266054       5.70046561       1.63687931       1.66638569       1.38496857
O        7.45230761       0.68656277       4.67644689      -2.02013886       1.77509711      -1.47228145
O        4.45319046       6.82336720       1.04781597       0.27690780      -0.01494386      -0.41781375
O        0.42719266       4.34985563       5.91516779      -0.78026647      -1.43284007       1.45722230
O        5.00389730       6.49692612       3.79369207       3.33963630      -1.84519539       2.38515601
O        6.14747119       3.63465590       9.36659885       1.98558521      -0.84196555       1.50194893
O        4.21580521       7.12023419       9.46106820       1.00578596       1.49787534      -1.47158757
O        2.46784380       2.35029807       1.50124095      -1.41465848       0.33134330      -0.52155474
O        3.69020718       2.26292811       7.88564510      -0.81241505      -1.21403312       0.51364691
O        6.34242899       9.54817747       3.05083793       0.98034789      -1.61014679      -0.29671050
O       10.13024069      10.49276468       3.03929358      -0.99710170      -1.24441321       1.85094023
O        4.73959773       7.94156170       6.61906065       2.26507085      -2.48810999       3.27826451
O        1.58482107       4.55763558       3.92140406       3.30917315      -4.88384751      -5.01414727
O        0.75835539       4.01462494       8.65335535       0.51085788      -1.30704440      -0.25677648
O        7.24353000       8.77642157       0.05680808       4.64806168      -4.29182822      -4.85337118
O        9.94088402      10.00648060       6.00857650       0.14196026      -0.37594068      -1.66689941
O        9.29837004       1.47504851       5.86889985       3.65093837       3.67364449      -0.03647723
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.60388867 stress="0.04008376421566618 -0.002939660870627529 0.005653433574306717 -0.002939660870627529 0.028950449855422083 -0.008725869382003155 0.005653433574306717 -0.008725869382003155 0.02889952751081861" free_energy=-2692.60388867 pbc="T T T" config_type=melt 
Hf       9.98910364       8.57055609       4.26023599       9.29043923       0.61023378      -3.81943581
Hf       8.09102496       0.25565602       2.63522817       1.57199469      -1.45641139      -6.11416433
Hf       7.41245052       2.76492916      10.72441797       2.99404958       0.35177984       2.45581872
Hf       7.83201762      10.31954338      10.02546290       5.43105845       2.37749507       2.28677076
Hf       5.19997261       1.22150056       1.12797245       1.49225351      -0.97877370       4.91704960
Hf       7.86511776       4.82523449       7.63183380       4.46730310      -2.31102521      -1.22715810
Hf       1.77545642       8.92991792       1.41731652       0.89150754      -2.17469615      -1.06451263
Hf       4.89469622       8.34526646       8.69648779      -2.78388784       7.06237252       6.20977571
Hf       6.36539862       5.33139025       2.71969476      -4.81609256      -1.91840123       1.28839024
Hf      10.87581580       3.07230918       9.78898279      -1.33219777       0.32449204      -1.35762594
Hf       5.09547695       8.55297820       1.14047859      -2.49431229       4.76013231      -0.22916172
Hf       0.15126999       0.34451725       5.48386595       6.16258019       2.86032118       0.96008719
Hf       1.16762728       5.83917769       4.02999035      -1.74474425       5.20468813       4.74355706
Hf      10.18545475       8.04372570       7.44995717       1.67283091       0.29422797      -0.34090534
Hf       0.68535829       1.37363748       2.26088746      -0.18144578       0.64009588      -2.35285894
Hf       9.32263658       4.82795680       1.67790766       1.74185279      -0.24781504       1.69820077
Hf      10.36694084       3.61796860       4.34412389      -3.04835826       1.74301351       7.38835369
Hf       7.73890826       7.17799528      10.69230428       2.75656266      -1.57824199      -2.43147200
Hf       3.60174870      10.98238177       3.91981626       0.26368210       1.26741045      -0.33265836
Hf       4.48253263       5.24946248       5.57343083       0.04266636      -0.12221817       2.08439219
Hf       3.02684730       3.29101003       3.29893526       3.56260171      -0.82320105      -0.62802382
Hf       3.03559604       5.46121287       0.99751393       2.15633887       1.60955091      -2.12399860
Hf       2.27429719       3.55746587       7.10080459      -4.55834850      -3.46471131      -0.78200388
Hf       0.20811828      10.62733716       9.96668382      -0.75242059       4.24816101      -5.09466760
Hf       2.69911898       8.47428101       6.07156528      -0.11723748      -0.67065399       0.74237003
Hf       0.02791998       6.97435062      10.16866149       6.91459519       2.27317524      -2.07639729
Hf       5.91641115       1.84272544       4.85988632       1.08129393       2.67169855       3.08978759
Hf       8.22718590       0.56019122       6.56648992      -2.38029009      -3.78889699       0.86677888
Hf       4.80617476       5.19726730       8.99584828       2.11790118      -0.60660431      -0.11255000
Hf       6.48741875       8.49041483       4.51165099      -2.25526260      -0.31888864      -1.88685099
Hf       4.89917438       1.88342447       9.27614338      -2.16954036      -3.33117005       0.71155528
Hf       3.10496335       0.24789262       7.35714782      -2.61966076       2.83650546      -0.46836078
O        7.30084990       9.73265433       6.94126215       1.67703657       2.00538144      -1.25081876
O        1.12063613       7.85752019       3.10587905      -0.70306664       1.69765606      -2.24480120
O        9.05755783       3.12243583       8.76270672       0.16646125       0.40890532       0.51399938
O        2.70283441       6.88710174       4.74806290       2.36010903       1.15373210       4.12248744
O        1.00423279       7.92470568       8.26134779      -3.45293409      -1.21451748      -1.07129165
O        4.43590014       3.92340195      10.42215067      -2.05537650       1.74962566       0.06574954
O        3.91100588       0.84478599      11.07435751      -1.48941558       1.08841444      -4.72176482
O        8.63813923       1.53553647       1.14849591      -1.51203723      -0.09218992       1.77514008
O        5.10909350       3.58499931       4.74113999       0.79303300       2.21725673      -0.60782246
O        7.99008900       4.45772905       3.09373923       0.40214616       0.29255177      -0.96948849
O        1.50641811       6.79414366       0.61267775       0.73432836      -0.58096301      -0.47481975
O        1.04645531      10.65785838       1.66668597       0.55351693       1.33927806       1.90975376
O        9.09591665      10.06014062       0.49126131      -4.02994854      -0.55005106      -1.89489290
O        2.19535919       1.36130461       3.48495539      -0.03100092      -1.83439909       2.58235996
O        9.71772244      10.74607482       8.92355839      -4.84859714      -0.11176428       1.57678096
O        2.83793515       4.03975297       5.15913685       0.67576530       1.81425437      -0.76195799
O        6.28822081       2.82712166       1.56844489       2.06125692       1.39509881      -3.82490331
O        9.38701590       8.36586378       9.24943133      -0.93683246      -2.38489519       0.43007194
O       10.63986974       3.24592169       2.45550349       0.09616817       0.78688390      -4.52894761
O        3.57642319       5.14396104       7.46760482      -1.16003463      -1.37676159       0.03167046
O        1.79429544       1.73485669       6.24424621       0.15319194      -1.72128533       0.33454141
O        6.61021105       0.94041795      10.42927740       1.11908525       1.18190462      -1.16076469
O        7.03624755       6.09898688       1.11304567       1.38006106       1.05866906      -1.52263976
O        9.64119719       6.36855124      10.94119434      -6.01982221       0.53741446       4.40857738
O        9.03538704       4.18145061      11.06918746      -1.06188475      -3.28686019      -0.11924669
O        3.47418433       9.51686118       7.88066832      -0.99416501      -3.39469641      -2.69840224
O        3.57162968       8.97205303      10.85340564       0.82816309      -0.01418218       3.15560738
O        6.08823737       4.80417154       6.99671957      -1.30861042       1.42452306      -0.24190752
O        9.25952439       6.34647063       7.29036308      -1.18753743      -0.15592176       0.72747951
O        4.52010771       4.25962053       2.42637936       0.55881241       1.26753086      -0.61472116
O        0.53374619       5.18301851       9.66453915      -0.70656061      -1.64445774       0.75719169
O        6.19793206      10.71765745       1.36387086       2.63246740      -0.89863715       0.27068508
O        4.15550230       9.86348772       2.37961802      -2.93194762      -0.89999563      -4.45225542
O        1.02027686      10.69711445       8.03401084       3.30634629       0.83806267       1.45427784
O        8.79707509       3.92912303       5.57100398       0.06313299      -0.73126579       0.50935242
O        6.65313279       1.70229105       6.69765454       2.30422230      -0.49467843       0.68024990
O        4.58837306       9.31152075       4.29619961       1.55313432      -2.39541483       6.06821147
O        4.90993167       0.11620585       8.44927606      -0.35823024       1.26748608      -0.26580522
O       11.10158861       7.15256058       5.22056749      -0.51481246       1.49654104       1.84204075
O       10.46928811       5.54178777       3.34813345      -0.75613249      -0.52625452      -1.59527234
O       10.83845932       1.74449879       4.19123289      -0.24973071      -1.07487809      -0.66999016
O        7.22966464       5.81010499       9.33651315      -0.89028621       1.78089364       0.98615735
O        2.12871708      10.34768862       5.53205703       1.67772821      -2.20708799      -0.72685053
O        0.42298152       9.19145220      11.03509655       1.37926647      -6.56718227       2.12095673
O        8.37610624       7.95343750       4.35111032      -5.96101708      -2.20644754       1.73597395
O       10.90487262       1.16346056      10.92341663       1.60774996       3.63581525       0.12336944
O        5.14497004       1.18148030       3.31132544      -3.52318904      -1.15348493      -6.41463744
O        4.31565765       1.04061427       5.34762670      -2.76419643      -2.50898828       4.20150046
O        7.12270836       0.35852867       4.32544348       3.14318715      -0.95269379       1.92608765
O        4.33706370       6.79878721       1.63237813      -0.01821830      -0.42957499      -0.14983308
O        0.65386084       3.98463221       5.83344195      -2.28982260       1.64581036      -2.59396353
O        5.58598663       6.49109385       4.56979484       2.82148619       1.60006154      -2.39988252
O        6.28777985       3.21771947       9.06392625       1.90297215       1.31880946       0.57467307
O        4.28409222       6.87713274       9.93423047       1.60685706      -2.38257252      -0.72921487
O        2.55898404       2.36506967       1.58724436      -2.12750802       2.84265529      -0.77802122
O        3.59771372       2.27764041       7.89106395       0.82262091       0.07313378       0.40066547
O        6.80624971       8.58367814       2.47603561      -1.59334830      -1.11992990       2.11910570
O        9.75402817      10.62192653       3.51048517      -1.05982596      -0.32714540      -1.02808119
O        4.62057938       7.33255062       7.35152304      -0.22267980      -4.24175489      -7.52137220
O        2.44711319       5.32764217       2.77690182      -0.67956145      -2.76808315      -1.47921963
O        1.14961398       2.66899608       8.59841243      -0.91200888       1.32325759       0.57443548
O        6.37343593       9.00966387       9.94333964       2.17507829      -3.12292477       2.14265021
O       10.54318913       9.74072363       5.60828582      -1.25756766      -5.44328444       2.51678846
O       10.18441921       0.42450978       6.91497640      -4.30519059       4.22997247      -0.12508357
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.32905915 stress="0.05084816529735746 0.014706930037609997 -0.009000809937420853 0.014706930037609997 0.059426716763885015 -0.004303037661701474 -0.009000809937420853 -0.004303037661701474 0.030670938336038914" free_energy=-2694.32905915 pbc="T T T" config_type=melt 
Hf       1.30365815       8.36575248       4.20406781      -0.06166742      -1.99329796       1.06799498
Hf       8.52200858       0.30971669       3.52873094      -1.13211206       0.09904911      -0.87498189
Hf       9.65737388       2.79421924       1.55684233      -0.44341931       0.86634086      -2.36325809
Hf       6.47260116      11.06313882       0.61473383       3.59914191       2.57975156      -0.54960662
Hf       3.76963179       9.06980628       1.53657645       0.98707176      -2.48649464       4.59401716
Hf       6.48235866       4.70046229       6.70023567       2.26381833      -4.40548990      -3.55732841
Hf      10.25613851       8.80425391       2.18248795      -3.50462746       3.53270883      -6.17949857
Hf       7.20975576       4.73583088       0.62733206      -3.12836183       3.51810087      -0.56188897
Hf       7.04677902       7.82375817       1.73770474      -2.12660095       5.84234793      -0.50424185
Hf       5.98268917       2.29606201       9.07807396      -0.39308660      -0.91983907      -4.59757579
Hf       7.42441629       7.72885652       5.12291832      -3.40087783       1.52121325      -1.58580263
Hf      10.79154437       1.04234280      10.11913197      -3.25602831       1.40024702       1.25163300
Hf       1.56593906       4.21567870       3.98478472       2.39067509       0.96990410       1.33440101
Hf       9.01440717      10.52864189       6.91090676      -2.76608335       1.67214307       0.83470412
Hf       1.42497961       0.16819065       2.09119076      -1.76827985       2.10089818      -0.76189710
Hf       1.35736471       4.75352340       0.65367390       1.89319496      -0.61653342       6.44580039
Hf       9.74266964       3.24374508       5.71006162      -1.33952689       0.03738474       0.27640745
Hf       8.69855899       7.13890549       7.65188708       1.93661974      -0.12156585      -1.44828517
Hf       3.30898756       1.02566728       4.71430065       0.28469368       1.81371530      -4.10778310
Hf       4.56915483       6.64663319       3.77455581       1.59620459      -0.61229165      -2.19799412
Hf       3.79944947       2.61362962       1.35571271       2.77264830      -1.30362766       5.06034933
Hf       1.30796748       7.79276044      10.20941672       2.78432790       0.88066396      -0.69169739
Hf       1.21970150       6.89276639       6.95256625       2.56470254      -2.91892510       0.05589916
Hf       1.12891536      10.56465060       7.10068752       1.58728773      -0.16428250       3.72011064
Hf       5.96854502       8.11876711       9.24634059      -0.26697298      -2.08665207      -1.37929974
Hf       4.54020809       5.06395951       9.90384742       0.44585683       3.22528411       0.34848026
Hf       6.49118615       2.92551992       3.62379787      -2.92721402       1.80563787      -1.51135015
Hf       5.83137686      10.41006539       6.73988117       0.57538207      -0.13665537       2.18991651
Hf       1.97229803       3.22224318       8.33428558       0.08555629      -1.08821036      -2.96194187
Hf       8.90797816       8.90667493      10.21757043       1.53588020       3.91893430       1.21503255
Hf       3.46838349      10.47929131       9.52674031      -1.55758979       1.99874767      -0.20798395
Hf       9.98271856       4.52784334       8.98816730      -1.48650747      -3.50728627       0.50138019
O        1.42589820       6.30842738       5.21913275       2.56383953       4.32432884      -2.50784118
O       11.00680692       8.87461367      11.00966019      -0.54768194      -0.58515268       0.35023850
O        7.98243623       3.68126395       4.95102401      -0.60883782      -0.39101964       0.01141850
O        1.84962957       9.35274483       8.96884810      -2.30138755      -1.09938975      -3.17882522
O        3.24244685       6.77226421       9.70519431       1.14902832      -3.00713803      -1.38945155
O        6.76224401       3.68045134      10.27857766      -3.29814294      -4.08392067      -3.97417515
O        1.27822478       9.28536051       2.37388416       0.17305859      -0.08913988      -0.90253935
O        9.58705233       2.34051568       3.33161120       0.13631682      -1.42419562       3.10949090
O        4.50844617       4.73195740       4.10914161      -2.02411094       1.08007605       0.03486237
O        3.20672182       0.50905602       2.77039255      -1.45757567      -2.01801874       1.35389750
O        0.67756967       5.78964429      10.37056507      -0.07597750       3.03055347      -3.27556647
O        8.65914952      10.96825739      10.54314792       0.79731452      -2.40205619      -0.34620561
O        2.56697759       0.42480591       0.56194607      -0.24356811      -1.45635312      -2.41925289
O        5.01357528       0.50831715       9.44754785       2.55215136       2.90243893       2.23055531
O        9.67015271       1.11519895       5.75486572      -1.12514879      -1.85786751       0.58856310
O        5.67165093       8.47610018       3.95354174       2.30142849      -3.79065355       1.37458675
O        0.07419159       4.77836352       5.12758109      -3.79258857      -5.23418485      -0.99063350
O        0.11895537       3.35319308       7.64888042      -0.12558470      -0.55938078       0.87462730
O       10.94774060       1.22951954       1.24708010       1.16071202      -0.15321349      -2.27348074
O        0.59482006       8.65531325       6.20638723       2.31203216       0.84508598       0.12484346
O        1.99140308       3.24176719       2.29365860      -0.56353088      -2.10470147      -1.61836993
O        6.89686125       9.06150506      10.76794983      -2.44428338       0.17187899      -0.86980318
O        6.42981349       8.37005093       7.18244613       2.27421241      -2.08418169       0.13544023
O        8.81637430       7.89627909       0.87560055       1.04308652      -0.65801685      -0.02152424
O        8.69419523       5.16793346      10.11448130       0.26498956       0.60404327       0.57837989
O        4.81681664       9.56757508       8.37235583      -0.76496171      -2.90243686       1.66714683
O        4.21742600       7.18033572       1.67175883       0.36159905       2.63461628       1.09204327
O        4.37068632       3.34914722       8.51244012      -0.82398264       0.67791997       2.82512215
O        8.50508169       3.75031204       7.54340154       2.26462659       2.35404510      -0.01715003
O        6.67957015       6.16938418       2.26996220       0.52085427      -1.60680626       2.68551166
O        2.04599023       4.78601918       7.15804741       0.83102360       1.68465397       2.43752654
O        5.69041820       3.55544388       1.60947814       0.03106611       1.31147831       0.84216080
O        6.24634362       5.90910915       5.01778965      -2.49210212       3.26976532      -0.92826646
O        2.97232968       0.53809084       7.99815352      -3.47871953      -0.85352305      -0.72704305
O        1.69973124      10.85821059       5.36908885       0.39098573      -0.76099592      -2.16569356
O        1.95874169       2.29818763       4.93532016      -2.09188350       3.93024632       0.58838266
O        9.64311844       2.68451665      10.20548060       1.56106212      -0.88522979      -0.30319966
O       10.85487249       0.44007768       8.19945664       0.25156532      -0.35600871      -1.62551700
O       10.37541144       7.65715420       3.46206672       2.93401927      -2.83366249       4.65737630
O        7.22238697      10.16771680       5.50983125       4.94515216      -1.09243430      -0.94461158
O        5.32192020       1.44947430       0.88039783      -0.75662390      -2.17645323      -1.94476853
O        6.09159102       5.56931155       8.27154071      -2.41022093       2.13209133       2.78309929
O       10.27848914      10.59462323       2.90734723       1.16719844       0.62140267       1.28717335
O        9.83010502       9.41599908       8.38929448      -2.17436303      -2.16176329       0.04216859
O        9.31230371       8.21202709       6.05845590      -3.22864462       1.46881303       0.74452317
O        7.94241264       0.88819322       1.67254712       0.42198339       0.24256197       0.67421697
O        4.59434328       0.13344663       5.64538984       0.91810595      -0.94696568       1.39424292
O        7.89477171       6.08819482       6.18401328       4.23402594       1.15318963       3.93152574
O        6.71385033       1.10643255       3.92172295       1.57400720       0.28732450       0.21166715
O        8.03604727       9.31839944       2.82185653       1.61295683      -0.81156423       1.16982081
O        1.91057182       5.62578196       2.46959521      -1.43291221       0.56254908      -0.94981630
O        5.69538242       6.09849160       0.16393086      -0.38435693      -0.08201337      -4.47454376
O        4.42503811       2.32525168       3.48785264       1.03514136       0.46166209       0.28124546
O        3.16510043       8.32970234       3.61227451      -1.32407097      -0.34905548       1.40611529
O        6.22512084       2.50618229       6.84764329      -0.33315587       1.93383824       2.78558430
O        1.28115280       2.01632062       9.85978008       1.23033710       2.27994083      -0.38105091
O       10.64966190       4.45213992       0.94850235      -0.54361620      -2.45278953       1.49841794
O        7.19843344      11.07927875       8.00547640       2.86516257       0.08199958      -1.05237270
O        7.87571498       7.25952886       9.48964197      -0.38347060       2.61788002      -2.24914053
O        8.24728228       4.24283671       1.98508297       2.94686162      -3.53989461       3.19648179
O        3.22486441       4.08003569       0.07545750       1.04086409       0.00207185      -2.07929934
O        5.73970313       9.84861082       1.83541878      -2.98234118      -1.89284476      -1.14443061
O       10.78162502       6.61385483       7.97861229      -3.57923959      -1.16320677       1.38682896
O        3.03939399       8.74172142      10.88194553       0.18220953       1.77785629       1.54557593
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.18771506 stress="0.028552296017874835 -0.004300330538189814 0.0014676362577465967 -0.004300330538189814 0.053370632631815275 -0.0023907501896310284 0.0014676362577465967 -0.0023907501896310284 0.025278099264597634" free_energy=-2691.18771837 pbc="T T T" config_type=melt 
Hf       1.36440513       6.81996534       5.02187617       3.54685657       0.64365486      -3.35384238
Hf       8.44901603       0.21521623       3.32117725       3.54861992      -0.68927308      -0.24512455
Hf       9.30841857       3.44774707       1.61423910       7.56307822      -6.01613319       1.79149344
Hf       6.37339872       0.72820926       0.11518186       4.81539737       1.79931788      11.43045665
Hf       2.96686762       9.24362972       3.10400090       3.61118973       0.11474609       1.55218361
Hf       5.93713999       5.50099810       6.62767842       1.80157477      -0.11114602      -5.83110501
Hf      10.87352335       8.15263266       2.37031269       1.61446236      -1.39591114       0.69953235
Hf       7.45609667       5.07393173       0.03085566      -5.89692129       9.11832202       2.36169281
Hf       6.98232295       8.59838244       1.53530154       0.93498164      -3.74971641       0.17381409
Hf       5.78937760       2.24804199       8.11094573      -2.43867991      -2.18037095      -1.71382070
Hf       7.97787842       8.15806184       4.92477170      -8.39389894      -0.83171011      -1.70171159
Hf      10.82324219       0.51900035       9.34043540      -0.37302248       3.49219398       1.64259380
Hf       1.67117225       3.84920169       5.26006104       0.75379331      -1.72074834      -1.11964400
Hf       8.87257636      10.85547684       7.06083087      -1.97496346      -1.39074570       2.71895334
Hf       0.46923958       0.21254546       1.25020317       1.64194051       3.16199385       1.72049536
Hf       1.66068865       4.96341064       1.71345564      -4.36035633       3.98602593       5.07295470
Hf       8.97815343       2.88839491       5.91916145       3.56803438       0.93415428      -0.73169441
Hf       9.42374871       6.43143484       7.24338260       2.39674053       1.10671396       1.72434312
Hf       1.32400533       0.81508638       4.12123234      -0.73873627      -0.11662821       1.33669591
Hf       4.80126041       6.28876274       3.19194022      -1.53691629       0.27620920       3.72246827
Hf       3.78591845       1.97155339       2.55645700       2.84888360       0.59060272       1.91515802
Hf       2.73349658       8.05758294       0.09815812      -1.34900845       0.43855290      -4.05160344
Hf       3.30015641       6.29080828       7.61870131      -5.54994944       4.00038336       0.00157623
Hf       1.64534268       9.99395890       7.47184828       6.78930007      -2.16725094       0.82391180
Hf       5.59431806       9.02689699       8.03044648      -3.64780028      -0.59869777       0.74929115
Hf       3.96879341       4.76016740      10.24895314      -1.10706448      -0.06400100      -2.00457025
Hf       6.90161643       3.35232837       3.60192842      -5.11779373       2.83478614       2.98507764
Hf       5.66650687       0.41163132       5.34951440      -7.70185257      -0.52153728       2.07019804
Hf       2.47455944       2.62863304       8.00384761       4.36667980      -2.10875053       3.50677713
Hf       9.45095815       9.00179840      10.42842069      -1.60842173      -4.67900869      -0.64209887
Hf       3.69873654       0.13310818      10.26201854      -1.45030966      -3.69921381      -0.77695706
Hf       8.59370445       3.39103274       9.47643661       3.89694915      -1.55170824      -5.54959932
O        2.98084338       5.28133202       5.89470709      -2.40164110      -0.73431574       0.94248773
O       10.63160084      10.33846071       0.02165641       0.09257245       0.42707560      -2.66778592
O        7.17090077       3.71734531       5.58434507       2.12070953      -2.63045363       1.82048206
O        2.00369440       9.36725741       9.78413497      -1.64193895       1.44620303       0.63013007
O        2.79786635       6.40109755       9.60262778       2.33662312       1.19128793       3.08023831
O        5.28282219       5.19024354       0.52880351       1.53722688      -1.00552488      -1.73154365
O        1.32809674       9.18729714       1.46805252       1.14196571       1.21878029      -0.09637393
O       10.92611928       2.08347157       2.77480996       2.94251090      -2.75636297      -0.14683026
O        5.83080428       4.99028408       4.42060438      -2.38460566       0.50915406      -0.68768741
O        2.54476414       0.01008284       2.52837619      -3.70254322       3.57267824       1.06238855
O        1.35874647       6.90883068       1.13860800       0.13427979      -1.80304790      -0.08027804
O        8.53090638       0.90813510       1.57138968      -2.86164742      -0.73177987       1.54632112
O        3.35048255       0.37115766       8.46991470      -1.83468728      -0.03543450      -2.40893153
O        5.95282162      11.08825785       9.77484298      -2.32380584      -1.96137572      -7.91395143
O        9.32595858       0.90317609       5.53422752       0.24178044      -0.97100556      -1.24391125
O        6.64679702       6.98104215       3.12781015      -0.98084040       2.06913736      -0.85173299
O       10.88540648       3.51794445       4.91206318      -0.27545124       0.54133353       1.74183167
O        9.50343446       1.81012614       8.12249631      -1.46776198      -1.06230160       0.82043487
O       10.32167134       1.88825952       0.26323259       0.17092243      -0.26153355      -2.49944913
O        2.32219681       8.17066773       7.61896322      -0.60129837       0.46621188      -2.68177512
O        2.90903466       2.36516664       4.30473275      -4.32614751      -0.76586437      -0.42640136
O        7.84064218       9.45476321       0.10934737      -0.50513739       2.13160425      -1.51571327
O        7.24269839       9.05742387       7.28074242       5.77481063       0.71132424      -2.13836531
O        9.24367303       7.93617406       1.31787749       2.91450379      -0.61176951      -1.45821015
O        8.94926167       5.31115492       9.50175302      -2.10918805      -2.94902617       2.81398908
O        5.13555586       9.95132774       6.48410519      -1.77229014       1.41083190       0.79743047
O        3.97699333       7.95885191       1.77413076      -0.14149710       0.43053807       0.55022170
O        4.27746022       2.27890243       6.93593371       2.98792229       0.29702132      -0.89748856
O        9.37447055       4.21722074       7.33623927      -0.90835094       1.23058863      -0.24753387
O        6.95333277       7.03488845      11.04269845       1.37045181      -2.57513908       1.46706678
O        2.65851692       4.43870087       8.40923114      -1.42014624      -0.09496858      -0.07163194
O        3.98662510       3.85061777       2.30320984      -0.42969523      -1.07169856       0.14130664
O        5.16929533       7.27480008       7.08051405       0.64875008       0.26548490       1.08151256
O        1.40485091      10.52751382       5.51580558       0.75646066       1.97660832      -0.91776288
O        1.50550208       8.46491482       4.01287142      -1.17248724       0.95063737       0.00393380
O        1.61320844       2.28349234       6.45366872      -2.15020132       0.45665562      -4.07719408
O        6.66282032       3.86854766       8.78198382       3.08513269      -0.18298536       0.57596683
O       11.00333219      10.57285085       7.52916653      -3.72281642       1.09205962       1.60787168
O        0.09351712       6.40869045       3.59906216      -1.62770705       1.46650028      -0.48483437
O        6.81392936      10.64078110       4.36350106       7.06741114      -2.72902748      -3.79132981
O        4.46906825       2.59967941       9.39985638      -0.77943951       0.47451424       2.74859991
O        4.74475156       5.23588258       8.03463819       3.59918013      -3.66474220       3.56310728
O       10.70466247      10.37149353       2.93868040      -0.55924048       0.74985662       0.13744861
O        8.90697439      10.31356750       9.11351131       1.28963081       3.43560800      -2.28967049
O        9.42111259       8.13022050       5.86389119       5.37504736       0.26956761       3.06247870
O        7.71858707       2.92070519       0.21586291       0.08920085       1.07841434      -2.33637343
O        4.33783888      10.60513026       4.06042360      -1.87873602      -0.87953393      -0.51601934
O        7.59307489       6.35401055       5.86399271       1.94520331       0.57386308       2.28685247
O        8.68182082       2.65293090       3.64457724      -0.49101119      -1.57683559       0.85118309
O        8.36218657       8.85875987       3.17825847       0.40379711       3.27633590       0.41672028
O        2.55161773       5.79418876       3.52487401      -0.82123541      -2.17115590      -1.42737128
O        4.24574251       8.89450879       9.80268976       1.84326535       1.05776166       1.17189859
O        4.55891893       1.28779835       0.86349661       1.95804077      -0.44477641      -2.12544689
O        3.99372694       7.35644483       4.93268638       0.63969318      -0.21368897      -4.14927577
O        5.43690879       1.90484541       4.04483649       1.29742760       2.43896090      -3.37210677
O        1.05175676       1.92539786       8.99982784      -2.80458644      -2.21686401       1.11289928
O       10.85761568       4.59649767       1.11956671      -1.96407647      -1.01911974       1.27915701
O        7.06748486       0.72207043       6.76511649       0.68288366       2.10560230       2.69509561
O        9.43020032       7.69000709       8.92502179       0.59741542      -1.61101487      -2.67221952
O        7.79924316       4.49669589       2.24860591      -0.71753120       1.84983649      -2.95261604
O        2.42837224       4.48062171       0.22540227       2.60069880      -2.13970257      -4.13951625
O        6.04252479      10.26209796       1.32142997      -1.01876115       1.65633805       0.51376584
O        0.34573806       6.37793431       6.55487415      -3.36775927      -1.06349370       2.01658506
O        2.10564581       0.67853246      11.03947331      -2.93404206       0.20106149       2.20003047
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.90825968 stress="0.05846114876725082 0.003696582638337797 -0.0072937178637427795 0.003696582638337797 0.06275723931721973 -0.009803777489997938 -0.0072937178637427795 -0.009803777489997938 0.034560619772588806" free_energy=-2691.90825968 pbc="T T T" config_type=melt 
Hf       0.60773729       7.57390854       4.42146487       4.10061673       3.88979342       9.84753218
Hf       8.72908687       0.20073209       3.81431449       3.20165466       1.47113415       2.88259966
Hf       9.38324905       2.80762408       0.98396114       0.81142145       0.49224235      -2.49800688
Hf       7.45614877       0.30289297       0.70040813      -1.78460339      -6.29993301      -3.40576055
Hf       3.42737656       9.74811948       2.72027057       0.14972593      -2.73336665       1.98775650
Hf       5.77496854       5.35698857       6.24955566       1.13726274      -1.03908629       3.36670483
Hf       0.41486912       8.83594174       1.13708562      -1.90163875      -0.73323511       3.63349649
Hf       6.88905797       4.61616775      10.50810110      -1.88548552       2.75433988      -1.37643155
Hf       7.80874997       8.01127824       1.81207904      -1.14871489       4.98158113      -0.93221154
Hf       6.22953192       2.37464469       8.19515708      -2.18440094       1.16710831      -1.01973914
Hf       6.95674285       8.38606123       4.87444134       2.02230082       0.51488607       0.33620773
Hf       0.09180869       0.09774659       9.76985631      -4.12563254       3.73434855       1.06041785
Hf       1.67422689       4.37041130       5.03653381       4.13527241      -0.31619487       2.12712074
Hf       8.28171952      10.61683667       7.37109370      -2.14257138      -2.39610682      -0.44928203
Hf       0.88571872       0.78906610       1.71916395      -2.28499686       1.87089568      -1.34165923
Hf       0.60852436       5.34090462       1.79251304       0.37721440      -4.53577931      -3.64067997
Hf       9.49110248       3.69803000       5.47995826      -3.71618013      -1.81552690       0.25621931
Hf       9.07042241       6.47958493       6.74397302      -2.96657714      -0.27101948      -0.36183674
Hf       0.78785706       0.75289433       4.96398245      -0.11104859       1.75597015       1.92529538
Hf       4.71210728       6.80950440       3.73161509      -4.29830246       0.40931640      -2.81546799
Hf       3.99828130       1.77131059       3.01132062      -0.09731036       2.20495913       2.62510549
Hf       3.03631857       7.41204054       0.05519506       4.28636794      -0.34027879      -0.21453889
Hf       2.20694998       6.62667632       7.57383123       3.51656938      -1.93953548      -1.79013498
Hf       2.47082980       9.75439671       7.85518719       0.34413891       0.22244649      -2.02595862
Hf       5.50831176       9.41470818       8.66455727       0.60820765       1.90244965       5.83734270
Hf       3.50182185       4.21166648      10.75519643       2.60775423       3.20715466      -3.47842599
Hf       6.88218050       3.65110917       3.29409188      -0.32869414      -1.35325217       3.35703937
Hf       5.26965382       0.48601984       5.64569318      -2.29359024       0.56537035       2.50642024
Hf       2.65706741       2.31573498       8.00864067      -4.53051028       2.27950701      -0.09046754
Hf       9.03392719       8.02348281      10.00049138      -0.65030441       4.05258981      -1.23201153
Hf       3.93368050       1.19599655      10.91467823       3.12748638      -5.06493091      -2.29340776
Hf       9.23359574       2.53799307       8.40435788       4.45669476       0.91574211       2.38431332
O        1.08981545       5.33515677       6.64587944       0.23113108       1.89680174      -0.14566827
O       10.69355120      10.58948839       0.95826764       2.08173257      -0.13500201      -0.77557444
O        7.50816012       4.57218193       4.92129575       1.79831267       0.88532002       0.50888891
O        1.61077415       8.04358275       8.80200933       1.30897945       0.94236411       1.40469074
O        4.19381680       5.96762955      10.03655630      -1.81958206      -1.50732581       2.30090406
O        5.45001696       3.21898327       9.93599954      -0.75408704       1.93910984       0.92619155
O        2.14915156       9.25865046       0.67779815       2.24142460      -0.17239089      -0.31798465
O        0.07815437       2.69979898       1.89412767       0.10890338      -1.51558821      -0.80390214
O        5.04722590       5.05078215       4.41047366       1.19350836      -0.73750145      -1.22623613
O        2.33377793       0.57127639       3.09770612      -1.68197387       0.59386657      -0.55901787
O        1.14635229       6.87622127       0.81137529       0.56380812       0.26024832      -2.45011063
O        8.75466775       0.99676274       2.01845290      -0.43344551       1.53941396       0.45094954
O        3.96743619      10.76768892       9.26277330      -1.22681365       0.00174408       1.53163119
O        6.05121288       0.66859257      10.55798928      -1.96022656       1.22984408       2.30442256
O        9.88849590       1.07594188       5.55120672       1.46458527      -0.39026953      -2.31866254
O        6.98130496       6.86401525       3.33705338      -1.79591825       2.33606550       2.52386261
O       11.08823897       3.88580810       4.48023429      -0.70820844      -0.89070383      -2.15542055
O        9.55954277       0.65557304       7.88422125       2.40102840       0.78688935       2.48009546
O        9.56057498       1.24704034      10.48861841      -1.74711396       1.87785542       2.10710372
O        2.25621925       8.24351810       6.34385284      -0.94874457      -1.19082553       1.29944449
O        2.78961955       3.31287870       3.83758425       1.79599375      -2.68074276      -1.96398668
O        8.20059614       9.73327379       0.14337930       0.52856818      -0.76404868       0.26487416
O        7.64802126       9.07426712       8.87358113      -2.18299280       0.01287687      -2.10694734
O        9.87562621       7.98964726       0.73110851      -2.17975880      -1.71399105       0.09753597
O        7.26652363       5.03551860       8.23223288       0.20229376      -0.37301576       1.79290593
O        4.76643752      10.10151676       7.12583309      -1.02956989      -1.49379558      -3.41000049
O        4.11826733       7.35688546       1.87427310      -1.09771040       1.17297481       0.67376273
O        4.24653480       1.45041854       7.55148383       4.09560581       0.02841863      -2.20838237
O       10.11357327       4.14988951       7.37995196      -3.14928782      -0.91456505      -2.32624152
O        7.52436558       6.46187997       0.86549771      -1.12169555      -2.20414034      -3.97042934
O        2.81450300       4.18915847       8.41400698      -0.23310972       1.70237368      -0.18915446
O        4.94658650       2.41216334       1.40502697      -2.64550889      -0.42281837       0.44147988
O        4.25986578       6.10613615       7.07196603      -1.96956002       2.17411968      -0.23098319
O        1.80275961      10.75049623       5.97788967       0.01427024      -1.21849418       1.22408862
O        1.50258006       9.19780062       3.67494174      -0.46930027      -1.34894653      -2.55950904
O        1.83013355       2.29670913       6.22403110      -1.59954617       1.09390408      -2.42573864
O        7.91734926       2.22613289       6.65817288      -0.04348209       2.01509333       4.26326769
O        1.39230812       0.13041598       8.43530574       1.52815587      -0.57365896      -1.74889623
O        0.40180217       6.71645468       2.99906106      -2.17718685      -1.82302573      -4.75364339
O        7.11996261       0.09445980       5.68016197       1.02366645      -2.51885946      -1.84853984
O        2.82752052       2.65178873      10.00145650       0.77247228      -4.29076454       3.07118813
O        5.32302772       3.72173851       7.02224779       0.73406870      -2.71503563       0.33783091
O       10.73987634       0.09502661       3.36095637       0.03599277       0.10509889       0.18921340
O       10.00594866       9.60375374       9.45924915       2.13349296      -1.13069252      -0.02750840
O        8.93880717       9.01581837       5.79129862      -1.40364002      -0.32828496       2.40675713
O        7.90934016       3.20081858      10.19052971       4.82141396      -3.26528206      -3.42679242
O        4.17119460      10.74362009       4.27728350       1.14749529       3.60745284      -0.56340011
O        7.01984105       7.16791722       6.59447466       0.89829635       0.19008154      -2.81964400
O        8.25371924       2.47255200       4.05135175       0.25934043      -0.05808068      -1.97758431
O        8.20006543       9.29112969       3.54510701      -0.08341469       0.93852495      -0.58238315
O        2.67610703       6.30332420       4.48448042      -2.00337156      -0.20405898      -0.93905323
O        4.34248088       8.38438957      10.16143657       1.00661361       1.49034213      -2.21451967
O        3.94503870      10.82677867       1.32915372       0.43223593       3.83777485      -0.89506099
O        4.80191708       8.66518795       4.51146105       3.18110896      -3.30487931      -0.44957115
O        5.61057961       2.09171414       4.31926233      -1.26271989      -0.24799536      -1.83769124
O        0.19134601       2.46476972       9.20734954      -2.15869132      -1.17829719      -1.80055645
O        9.95772604       4.98105262       0.97849453       1.41374567      -1.98637399       0.71773632
O        6.52715221       0.36826529       8.42072818       2.24300174      -1.03940844      -3.39506912
O        9.65341654       6.97996729       8.39493337       1.01161099       0.62685639       1.63311069
O        7.43903417       3.50387372       1.24636112       0.05208161       0.90849727       3.33575408
O        2.84215184       4.83892701       1.32106643      -2.70602197       0.12636776      -0.27998071
O        6.36921490       9.54775416       1.54438339       0.36731716      -0.02347183       1.79415890
O        9.96966071       6.14074877       4.95314852       0.01478571       1.25514715       2.33577472
O        1.58207632       0.83733015      10.87127966       1.05351414      -0.76668219       4.11866971
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.3595773 stress="0.03134391189962869 0.01520943249554625 -0.00902496344802487 0.01520943249554625 0.03712072453678885 0.004603785921128329 -0.00902496344802487 0.004603785921128329 0.04341827675981527" free_energy=-2697.3595773 pbc="T T T" config_type=melt 
Hf       0.64662982       7.68661422       4.52416646      -2.87839018       0.04854729      -0.98889540
Hf       8.81496555       0.30487242       3.82152441       0.77875028       1.00893012       1.03319409
Hf       9.44517575       2.91378274       0.80222647      -5.33984618      -2.94070674      -2.13879206
Hf       7.34975219       0.15498052       0.74988056       3.87523305      -2.73394497       1.85178838
Hf       3.59774393       9.66674030       2.84547284       0.21563219       2.96617273      -0.67606177
Hf       5.84377682       5.16082595       6.23757911       2.82807824      -2.28163095       1.52478479
Hf       0.70373813       8.70518066       1.12212430      -1.10964791      -4.08315347      -2.16944000
Hf       6.71476214       4.58732841      10.58768577      -0.00897965       1.69103601      -1.02508898
Hf       7.55136131       8.20104588       1.69004548       1.53122258      -2.43511922      -3.64092883
Hf       6.13536014       2.43825538       8.04316355       0.72910100       4.99108307       0.19428349
Hf       7.04828896       8.73883161       4.67913610       0.40828624      -1.03339017       0.36186255
Hf       0.09646757       0.16850155       9.81565208      -0.42287972      -0.99514691      -0.81680232
Hf       1.56703536       4.37776284       5.05672183      -0.55284174      -4.87422649       0.23149417
Hf       8.39620806      10.72454892       7.18436193      -0.75377502      -0.68347364       1.99563733
Hf       0.95605804       0.96912255       1.82666671      -0.94093207      -2.62371147      -0.59795505
Hf       0.38107722       5.03125347       1.59666210       1.87502852       3.91128663       1.19262861
Hf       9.56954520       3.41867404       5.25368506      -0.77638303       3.60917870      -0.59182030
Hf       8.78216587       6.73283697       6.85287754       1.50749608      -0.51776549      -3.16324729
Hf       0.89533116       0.71870789       5.08708465       0.84132484       1.73742060       2.38317102
Hf       4.66216245       6.86492117       3.62336979       3.00292158      -1.48277426       1.66057737
Hf       3.93456332       1.77038279       3.02707223      -2.87801153       6.62153678       1.84901631
Hf       3.36263736       7.36733319       0.12591593      -2.45567387       0.19892700      -1.73797393
Hf       2.18278008       6.53842322       7.45200815      -2.01502917      -1.95240570      -1.11070463
Hf       2.49352242       9.49856964       7.89708871      -2.48124870       3.57697115      -0.78349602
Hf       5.57858111       9.56071060       8.84650442      -2.18368389       0.56539858      -1.39933909
Hf       3.36959737       4.18043772      10.82136082      -0.89115241       1.24008560      -4.50656482
Hf       6.72035971       3.60114124       3.47921575       3.78853283       1.71675512      -0.98673228
Hf       5.16446784       0.39254394       5.80169181       1.19672255      -3.03075763      -1.39789570
Hf       2.82420241       2.47063942       8.01969308      -3.42996160       0.36852813      -1.51714624
Hf       8.93312041       7.96757999      10.15122655       2.63184965      -0.61089844       1.74603686
Hf       4.18104530       1.25696457      11.07688655      -3.16136055      -0.39585570      -1.63524407
Hf       9.37673546       2.40795864       8.31296439       1.27808567       1.90348779       0.65632297
O        0.75089511       5.35311320       6.64768717       2.69392808       0.80629139       2.84479669
O        0.17084999      10.49406692       0.67790512      -0.32260915       2.12035250       2.20735149
O        7.66908254       5.00936080       5.16064234      -0.01872840      -2.69377608      -0.87706645
O        2.13693399       8.04083622       9.12069268       0.32479278      -2.08178647      -3.31190842
O        4.73426985       5.88038078      11.00407406      -2.05405684      -2.04779844       0.46559380
O        4.99981322       3.35683675      10.11067369       2.36797108      -2.33042859      -0.66529084
O        2.47484490       9.15552645       0.41810449       1.02103968      -1.02951596       1.44915644
O        0.04700059       2.79698031       1.76082955       1.16410981      -1.01209966      -1.21031216
O        5.20676134       4.87556129       3.67718343      -0.05095080       2.19733958       0.97633799
O        2.01947179       0.45582940       3.43198957       1.16854456       0.96564129      -1.36250330
O        1.27704506       6.72104148       0.07203320       0.49924549       1.71089912       1.89660620
O        8.24106870       1.16530394       2.26367320      -0.43934422      -0.74612572      -0.97843771
O        4.28257073       0.04967425       9.15233808       1.58840614      -2.05479088       1.95177422
O        6.14508310       1.26984548      11.07007406      -1.40311443       0.42420412      -1.21878839
O       10.10848764       1.62734549       5.35033080       0.51624655      -4.58954165       1.51770548
O        6.63005996       7.39048032       3.11748927      -3.00605143      -3.04055741       2.67588306
O        0.09340093       3.60580690       3.96273666       0.07557935       2.42436875       1.57876819
O        9.97306201       0.30837847       8.20974430      -3.35829035      -0.22286322      -1.77208943
O        9.27251870       0.83091763       0.08214470       0.50135750       1.36364692      -1.17222993
O        1.31649507       8.26450962       6.51306482       2.15602291      -2.96864247       1.64786560
O        2.85316493       3.12314726       4.28684363       0.85013398      -0.09126717      -1.91466890
O        7.97205571       9.36189076       0.12726292      -0.30670978       1.72401190      -3.39141002
O        7.49234442       9.25770711       8.37349200       0.74178863      -0.21221331       1.41915234
O        9.47450093       7.53500091       1.14850435       0.05398590       1.77589778      -3.84817159
O        6.54814996       4.69286994       8.59375388      -0.04974918       0.16580099      -1.37583227
O        4.89482506       9.35698430       6.57227399      -0.02044662       3.71359212       3.29669660
O        3.63882306       7.74173787       2.32758701       1.43382069      -1.77751099      -2.62033944
O        4.46831239       1.47419435       7.16731731      -0.74829445      -1.81629236       0.31296488
O        9.67238430       3.94763461       7.02736675       2.09271880       2.04301657       1.50399049
O        7.10759476       6.45916510       0.04192273       2.03327349       0.85769047      -0.72819817
O        2.67937204       4.33503638       8.54146084       0.68752287       1.86655210      -0.04947874
O        3.58633909       3.08382299       1.23855851       3.31218586      -6.41230733       2.41861636
O        4.51446316       6.34991759       6.54080653      -5.22061048       2.04487944      -0.22437235
O        1.63300803      10.45180563       6.09875373       0.87649995       0.87429290      -0.10019674
O        1.61764063       8.64462006       2.82296183       0.38533747       2.62678457       3.09225149
O        1.68124176       2.33108250       6.26145711      -0.18463243       0.06561678       0.96773710
O        7.85112478       2.83111865       7.07055972      -4.60840676      -2.85006590      -0.70889927
O        1.63541234       0.10306458       8.59539788       1.16123542      -1.90527020      -0.10943510
O        0.08319157       6.68358914       2.80566063       1.04370259      -1.56572487      -0.21673187
O        7.19376522      10.89610889       5.04812126      -0.70782276       0.41933205       1.11541155
O        2.59972251       2.18493991       9.92262969       1.83104925       0.19042475       1.95404197
O        4.93391108       3.47846789       6.56627444       1.65892552       1.34475142       0.97370199
O       10.76271358      10.90484119       3.75451053      -1.31860801       0.13133239      -1.36450822
O       10.84005778       9.39000223       9.59521471      -2.24142705      -1.30491727       0.88986636
O        8.52503934       9.13108042       6.15473353       1.14615141      -1.68061688      -1.03461415
O        8.30525542       3.03574565       9.82073094      -0.50040577       0.98213624       1.79587094
O        4.33560619       0.22131097       4.04621336      -0.18417311      -3.92082870       6.23232512
O        6.89449359       7.09858344       5.89042452       1.30697064       1.71198448       0.92184411
O        8.25772079       2.47954310       4.23946584      -2.54330473      -0.42227618      -1.72910540
O        8.40186150       9.19505654       3.01705081       1.55343849       3.04445112       5.21683340
O        1.78883705       6.27877165       4.85559854       4.45241504       0.84452069      -1.64330663
O        4.43770765       8.21665810       9.75828086       2.62925945       2.06949954      -1.03043892
O        4.40467460       0.30437059       1.97691560       0.47574135      -1.78963789      -5.71625444
O        5.00656007       8.73628535       4.23353227      -2.00148737       0.42800057      -0.52514169
O        5.60364293       2.22529916       3.99072850      -0.44573219      -1.01389653       0.18165876
O        0.06862545       2.46946914       8.77784687       1.36257261      -0.73873460       1.98598057
O        9.84481987       4.72912091       0.68470073       0.91163498       1.14773071      -1.10462508
O        6.81333845       0.61621445       8.02689623       0.25374216      -2.25968731      -0.88502716
O        9.50957584       6.64443548       8.75840261      -2.01869458       1.54801985      -1.83172417
O        7.56514092       3.64674019       1.32487993      -1.23927922      -0.03639094       1.54246027
O        2.30436590       4.79029275       1.10050621      -3.65543707       2.02677741       2.25962574
O        6.32106426       9.76343535       1.82735204      -1.37912766       1.35186351      -0.54805037
O       10.01991021       6.88004299       5.26040603      -0.73371069       0.82195877       2.27392877
O        2.37343332       0.35457910       0.75334762       0.22138700       3.30151813      -0.09430980
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.69672871 stress="0.06259005591401524 0.007464184974830461 -0.018259051081017996 0.007464184974830461 0.055457419535702664 -0.0038396597417132907 -0.018259051081017996 -0.0038396597417132907 0.0633226946972562" free_energy=-2690.69672871 pbc="T T T" config_type=melt 
Hf      10.18589527       8.84463238       3.52027400       2.64941705       2.28408734      -0.17301074
Hf       7.41429190      10.20571407       4.42936267       0.51549507       1.82708788      -0.99045541
Hf       8.02107851       1.62823330      10.29035916       1.42284226       5.16693221       1.42434977
Hf       6.99271458       9.96663539       0.08912181      -0.88584204      -3.82109156       5.19825498
Hf       4.79750689       0.09866317       2.47067385       0.05649572      -0.90732124       2.29142163
Hf       7.15666599       3.59321656       7.56986778       0.21071707       4.10175708       2.27438402
Hf       2.54240160       9.39496579       1.07463232      -2.78062888      -0.99029260      -1.45334489
Hf       5.13978666       7.24264218      10.90684030       0.43328362      -0.37936012       0.47367417
Hf       6.72088153       3.97766921       1.23025940       1.08913242      -2.19816768      -3.98576136
Hf      10.47243461       3.81224563       8.17398151      -3.13859108      -1.01563892      -2.67198670
Hf       7.04546124       6.41423104       2.61946589       1.20586687       3.72868312      -1.04996620
Hf       0.06036911       0.84238501       2.09380955       0.15907634      -2.67424810      -3.48598382
Hf       0.67566109       5.45392342       3.26225166       0.09810486       1.79997005       1.08740732
Hf      10.34222989       9.91157495       7.47043576      -0.05858747       0.71289270      -5.07120686
Hf       1.40739417       3.21778822      10.77187873      -0.95214772      -0.84075657       0.61767919
Hf       9.62042215       5.18359510       0.82731595      -2.81230736      -0.69569515       0.02621040
Hf      10.09973113       2.92833086       4.41963104      -3.58798801       0.43220656       1.00290997
Hf       9.10284455       6.68250361       8.78149398      -1.17448877       1.26928619      -4.84104271
Hf       2.46031476       9.52418706       5.00820241      -3.50775181       3.97967690      -2.24154868
Hf       5.57138496       6.24369840       6.23163499       0.91106975       0.15645684       5.19555097
Hf       3.17267345       2.94664539       2.54185722      -0.07625328      -1.19409471       3.33830449
Hf       4.00426919       6.79645388       3.09106679      -3.78948192      -2.69273722      -1.61092579
Hf       2.00348625       4.66658897       5.95887848       2.30018167      -2.11280047      -1.43436849
Hf      10.72515383       0.19054505      10.30783853      -1.12856541       1.91331154      -2.29523322
Hf       3.63981706       9.25998301       8.07030568       1.73183795      -1.86138833       2.22078919
Hf       0.85459070       7.39819040       9.60555413       1.24901190       0.43816576       3.24324161
Hf       6.41520694       2.83645420       4.48775655       0.12392791      -1.18447570       0.06586671
Hf       6.49434942       0.69792074       6.75846328      -1.19368077      -3.49915388       2.19176517
Hf       3.65407395       4.76085150       8.78925905       2.71199491       0.27355931      -0.91549535
Hf       6.95731810       8.93207665       7.71380234       0.96865379      -1.73379593      -1.40364632
Hf       3.84961067       0.60994822      10.22501450       2.72918728      -0.15731950      -1.66968824
Hf       1.77897624       1.60070430       7.34304177       2.69643314      -3.03514586      -0.89065683
O       10.45667777       6.20524594       7.26254518      -0.15799928      -0.76955785       5.14661695
O        1.61015402      10.35710891       3.08443679      -2.26682248      -4.21355390      -1.20710272
O        9.14633065       3.47942890       6.67139222      -0.15623856      -0.13571324       0.19972855
O        5.14437935       7.88204564       7.50348191      -2.61042577      -0.22956829       0.07066184
O        3.56568945       7.85695382       9.97728349      -0.46785093       1.13460537      -2.83741237
O        4.92748368       5.39174403      10.36691418      -1.64898146       0.95046903      -0.77100377
O        3.93467872       9.61232509       3.51874918       0.31754360      -1.74113873       0.12424746
O        8.72691782       3.38006164       0.64684874      -2.20955044       1.39123941      -0.13138178
O        6.45418732       4.48450564       5.63770930       1.13025068      -2.66380133       0.52320917
O        8.24053499       3.03470445       3.80138538      -0.33119731       2.23015609      -0.80330972
O        1.40823611       7.69339051       0.42907259       0.23639661       2.13368534      -1.60448801
O        0.98451395       1.85196712       9.40027546      -0.20587763       1.21719107       2.93069925
O        8.60770443      10.81258265      10.47758033      -0.57151438      -0.45422194      -2.44064816
O        9.63320565       1.27837495       0.61784646       4.38983159      -0.10171124      -1.71708291
O        8.10660697      10.87618435       7.11903237       2.90179566      -2.05537337       0.46627367
O        2.45147695       3.32502685       4.31371308      -1.38647188       2.53452018       0.88666103
O        5.12161375       3.49882041       3.03206533       2.40960132      -2.24866714      -0.26793001
O        0.49557509       9.54421435       8.86879229      -0.72533365      -2.53029143       2.21898356
O       10.98803387       4.48593216      10.58036656       0.58388918      -0.46517451      -1.16445873
O        3.66588644       5.67005357       6.40469935       0.59000453       0.82499368       0.63085682
O        1.65392003       2.30643498       1.40853834      -1.40647640       0.93850017      -2.09874994
O        5.00197928      10.16108880       0.29496674      -1.16256784      -0.09883973      -0.10007862
O        7.57689298       5.57817780       0.19989203       0.31042963      -0.76819787       2.63644667
O       10.07085736       7.04124421      10.63650831       1.07154646      -0.92560602      -2.52328176
O        6.56488768       2.12253848       8.91782620       1.46069530      -0.69994405      -4.35645546
O        2.22043946       8.71246611       6.85188431       2.78864128      -0.00210454       0.53939524
O        3.83179241       8.02271340       1.44971455       1.38058072      -2.03294779       0.99365980
O        5.24543394       1.77062615       6.06949953      -0.53100426       6.35018443      -1.98770934
O        8.29268807       5.00085165       8.78164338       0.82161682      -3.78983793      -0.50300825
O        5.31941949       5.59773291       1.77315542       2.07147485       2.04147619       1.02693388
O        1.85767443       5.77623267       8.74473230       0.28745614      -0.11155745       0.86869591
O        6.26530671       2.37181497       0.05068346       1.76951707       1.33120793       2.38179579
O        2.23968223       6.67478120       4.19692898       0.37478483       0.48830083      -0.33335234
O        0.08308750       0.74281015       7.63804050      -3.27082994      -3.11848186       0.04571577
O        5.81450107       0.16593830       4.54501870      -1.73716412      -0.27828553      -2.04967220
O        3.37269366       0.93337564       8.44237126      -0.64541934       0.29316501      -2.95573596
O        5.43150693      10.33482815       7.73512797      -1.55348132       1.91200786      -0.37493888
O        2.68592896      10.29341591      10.05830157      -0.88137050      -2.30129672       1.85082950
O       10.23994327       7.14554205       2.62826272       3.29267727      -2.81325951      -0.09210545
O        8.38068948       8.66653627       3.57319316      -3.14303347      -1.35713323       0.17433612
O       10.66824079       4.12898296       2.42448877       1.44007769      -0.19307595      -0.12431750
O        5.75647240       4.91938661       8.09985489      -0.88686460      -0.85139579      -1.95718262
O        1.74957632       0.02268651       5.93841456       2.52684981      -0.52139391      -0.54219282
O        0.61829098      10.70716153       0.59964178       2.55599825      -1.81493628      -0.79302942
O        8.89310070       8.80664978       8.24142902       2.48562246      -0.06179255       1.85692941
O        9.44888295       2.20243682       8.87068244      -1.09014491       0.71475110       2.41679064
O        2.85967997       0.88383124       3.24878540       4.86546413       3.33877554      -1.73765846
O        6.64196108       8.91985929       5.73241324       0.54810828       1.27662894      -1.27781609
O        8.06196925       1.06524979       4.64735952      -1.11683485      -1.92615995       3.01311445
O        8.53771232       5.22911441       2.77470355      -3.14637875       1.47304498      -1.81029423
O       10.97472500       4.64690878       5.05731074       2.79501535       1.65307868      -3.23757171
O        5.48690582       6.28401278       4.32352223       0.49933124       2.23527692      -3.58443910
O        3.15850242       3.30625603      10.05831256       0.44471746       0.60757523      -0.32624158
O        6.31251556       8.92236801       9.71783141       0.28418604      -2.09595135      -0.35687540
O        4.18796154       1.11215730       0.83819764      -1.43062877       3.54093449       5.29129034
O        3.13111748       3.32414870       7.02801431      -0.30121972       1.66890645       2.09541380
O        6.89344328       7.83318201       1.08846335      -0.91921822       1.35865401       0.56832559
O        9.71776332      10.64921194       2.35269093       1.04040068      -3.48815383       1.79294248
O        7.70809414       7.06569124       7.22643739      -2.16710924      -0.93009579       0.84528560
O        2.83425893       5.07932148       2.33494899      -1.45951029       0.23035780      -0.08188295
O        0.85750084       3.22951196       6.72708868      -3.95453402       0.86510760       2.26064253
O        6.79864826      10.89110701       1.91438377      -0.88244461      -0.27395019       0.87032509
O       10.79194612       8.81090624       5.59219455      -0.68516400       2.08886186      -0.44782330
O       10.76211256       1.24034758       3.73048491      -0.74125704       4.14892466       7.40293665
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.18458117 stress="0.05215244190635989 0.007056486453007167 0.01265214545439958 0.007056486453007167 0.033015352148621245 0.010692777355249249 0.01265214545439958 0.010692777355249249 0.019632486544644504" free_energy=-2700.18458117 pbc="T T T" config_type=melt 
Hf      10.26774907       9.25113087       3.14093530       1.20874867      -0.98512067      -6.66782894
Hf       7.62981681      10.62207381       4.12851656      -3.61331894       1.61434994      -1.05797978
Hf       8.29863475       1.67563098      10.14628287       2.51538869       3.61815731      -2.91018281
Hf       7.26949319      10.31226260       0.04885419      -0.80280562      -1.03673007       0.91032052
Hf       5.18213637       0.51896059       2.04332457      -1.69402750      -0.91513258      -0.07869782
Hf       6.71121277       3.88292584       7.52436025       0.06533154       1.15351203       4.64139328
Hf       2.39181993       9.30059452       0.74268675      -0.31658249      -2.42693788       0.74030687
Hf       5.10638141       7.75152548      10.60603263       0.48875141      -0.69908731      -1.63356093
Hf       7.16125778       4.14898393       2.03318652      -3.31356000      -0.63154635       2.56667918
Hf      10.55638093       4.00602527       8.58634669      -1.28329109       0.94252166      -1.36062682
Hf       6.68935954       7.45690418       3.09888217      -1.61211605       1.27021556      -2.47149036
Hf      10.83254508       1.73447004       2.81929850       2.28660233      -0.47414127      -1.80721073
Hf       0.87878171       6.08332135       3.18540274      -7.95264416      -4.61831441      -0.51665315
Hf       9.51657550       9.85528680       6.49627978       1.98160163       2.75243555       2.51226035
Hf       1.76597382       2.73087324       0.28026166       1.06185146       1.60565478       1.84901320
Hf       9.88611336       4.69540543       1.05723148       2.14008501      -1.66867840       1.42231891
Hf       9.94112849       3.76963102       5.26204659      -0.51566456       1.82222581       2.38054195
Hf       8.01248750       5.99343790      10.13339086       1.77080764       0.92032744      -4.46946928
Hf       2.69761671       9.92677619       3.91402353      -2.81912725      -1.23235690       2.62531685
Hf       4.78046038       6.19184932       5.70480893       0.19256329       1.64628826       3.20142547
Hf       3.79719201       3.30940398       3.21872369      -0.71552608      -0.30501181      -4.36651959
Hf       3.70328580       6.28724292       1.92136532      -2.66230014       0.13496857      -1.36891234
Hf       2.08679601       4.12586101       6.05301039      -2.69496423      -0.85480671      -0.68102573
Hf       0.44902635       0.17261884       9.77180444      -2.72861144       0.23496743       0.37095450
Hf       3.00845469       8.92911408       8.04552254       2.18304391      -0.99202659      -1.00302306
Hf       0.56867749       7.03808827       9.92845785       0.73013136      -1.03723281      -1.25220734
Hf       6.40475488       2.38561823       4.38843515      -4.16931208      -3.25733798       4.67606576
Hf       6.61862624       0.05387673       7.62448159       2.71103464       3.22429529      -1.39115700
Hf       3.55650142       5.09071610       9.21781270       4.45291085      -0.15553478       1.09828710
Hf       6.77368118       8.36090866       7.60108543       0.57439964      -1.89182949      -0.66308735
Hf       4.21347288       0.53504875       9.78573966      -1.25741494      -0.03226686       1.68224495
Hf       2.18065545       0.48627032       6.50358311      -4.44977405      -4.09551557      -0.91693691
O       10.17995470       6.10335663       8.76983622      -0.22638340      -0.51067162       1.76311675
O        1.05887249       9.42063975       2.43761370       0.69825587       0.38830218      -0.41116220
O        8.84005814       4.17541219       6.91827474       1.28317318      -0.50504270       0.24207551
O        4.83088049       7.93037312       6.86720018      -1.40511041      -2.07582428      -0.39766713
O        3.62571479       7.54781639       9.26986004       2.19696142      -0.99289840       0.99578093
O        5.09556459       5.68561891      10.62892485      -1.42735538       3.22382268       1.29084477
O        3.62523228      10.15289388       2.35945389       0.66732103       2.47534469      -3.09154607
O        8.68944293       3.10372455       1.42663095       0.47008829      -0.36641721      -0.48179428
O        5.16763078       3.67808680       4.92488377       1.01400992       2.02293359      -0.04331093
O        8.08211684       2.93665674       4.12883390       4.48493643       3.19602373      -1.85036809
O        1.89781665       7.10181536       0.72992569      -0.08424580       1.59835822      -0.41553367
O        2.00187946       1.29156931      10.02900838      -0.60841479      -2.17539912      -1.00975353
O        9.31639278      11.00008728      10.53239707      -2.33099640       1.06487747       0.77061558
O        0.13800999       1.29151733       0.74733130       0.83515816       0.35128081       0.56407210
O        8.09364153      10.07694621       8.57838914      -1.33902231       2.18039647      -2.12312390
O        3.17018662       4.67025530       4.38537074      -2.42674767       2.28295372       1.69905368
O        5.86669259       2.53547414       2.29315521       1.02248987       0.85585300       0.74317904
O        1.46340119       7.98907967       8.35517514      -2.32676352       0.50719877      -0.74309096
O        0.06777763       3.94010235      11.02306536       0.68577361      -0.42878348      -2.03253914
O        3.27599495       5.26850532       7.11934316       1.13759123       0.33857918      -1.69894992
O        2.07801051       2.60533052       2.31393791      -0.60678522      -1.61635390       0.69973427
O        4.98267219      10.09123354      10.99393379       3.04227936       2.15637197       0.86589054
O        7.61278518       5.40047111       0.70092985      -0.26359591      -0.22329381       1.78060803
O        9.83860983       6.35349150       0.16825685      -0.31566384       2.34834997      -1.97342184
O        6.64273471       1.86935441       8.80712806       1.77808837      -3.37938203      -1.12237958
O        3.20348768       9.91007478       5.85525031      -0.77676669      -0.44184218       1.03388462
O        4.23098224       8.26688938       1.22988364      -0.44004401      -3.86551072      -0.11896097
O        6.90436940       2.43357328       6.45627151      -1.73984528      -2.87701051      -3.28614750
O        8.12722050       4.05724522       9.49794285       0.62853805       1.19260125       0.29994004
O        5.04968985       4.97157913       2.19172130       2.65858709      -0.09123046       1.58032427
O        1.68689020       5.55686027       9.23262596      -3.54016972       0.60938697       0.72949598
O        6.76923689       1.45727024      11.09776945      -0.96339945      -3.46536222       2.60416097
O        2.14107938       7.17502506       3.52765730       7.18473908       4.45697126       1.17564414
O        0.24217742      11.08155410       7.65527250       0.84749795      -1.34724308       0.24416546
O        5.70745649      10.37601980       3.88092518       0.68594778       2.58853273       0.01512162
O        3.44530911       0.67847459       7.81805830       3.21492457      -0.64781083       2.91996754
O        5.76508807       9.92915506       8.77209102      -2.14862931      -0.34313388      -0.59186357
O        3.02453119       9.93552892       9.74171307      -0.67258448       1.63014496       0.25743673
O       10.31817851       7.24909013       2.88310746       1.61562340      -0.53178636       0.19443539
O        7.85770357       8.89277104       3.48166049       3.48912920      -2.56180048       0.26772817
O       11.08755287       4.25560899       2.56965413      -1.61641535       0.12759987      -0.29734521
O        5.13538047       3.79153135       8.87856857       1.45314958       1.45929838      -3.57053844
O        1.38190027       0.09947290       4.42940532       0.40891211       0.22889727      -0.38399646
O        0.82931528       9.27265744      10.59454525      -1.28755003       1.30012907       0.12857579
O        8.95609826       8.32986895       7.27870910      -1.38551042      -1.55647100      -1.19966587
O       10.27648781       2.16319486       9.05128249      -0.83276318      -1.21147884       1.70838029
O        4.30074620       1.48251845       3.73580546       0.56380500      -0.95350860      -0.15148817
O        6.50647936       9.62895863       6.17279826       2.12552324       2.34292660      -0.52997670
O        8.28592834       0.50309812       5.75824203       0.78381832      -3.00223862       0.86806641
O        7.55751969       5.85601850       3.28563794       0.32876986      -2.23390657       0.18881802
O        0.40039442       5.04475250       5.11653645       0.92851869       1.67220602      -1.23132137
O        5.01654018       7.58567126       4.06373638       0.57119414      -2.90934102       0.65376348
O        3.04359591       3.49635368      10.04287751      -1.99449123      -0.97675046       1.32849777
O        6.64257132       7.28167810       9.18842976       1.34932802      -1.41635641       2.10186374
O        3.96076276       1.21322567       0.51346343       0.04493874       0.19877360       0.48304834
O        2.14763629       2.15137537       5.96005075       2.26866662       5.90770946      -2.03013075
O        6.92332249       8.39807099       0.35723777       1.23078276      -0.16555028       1.26231146
O        9.61153913       0.22760342       3.13849934      -0.22106505      -1.09496420       0.10766120
O        6.36568742       5.91027221       6.89153059      -0.91895358      -0.95872500      -2.36330267
O        2.76019786       4.67894705       1.41579103      -0.60597679       1.26604383       1.01962616
O        0.34151503       3.32817791       6.91765772      -0.86313755       2.55877377       1.52156362
O        7.12101637      10.85082717       2.04037434       0.43598163       0.43426266      -2.68947829
O       10.45971853       9.16926152       4.84854179      -0.14296155       0.40489470       6.85691554
O       11.05123692       2.47403939       4.57746249      -0.38536573      -2.07402174      -1.18806968
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.42185227 stress="0.029934314536466368 -0.01615304606496977 -0.0008533645680819563 -0.01615304606496977 0.0613735420823337 0.02147369528636677 -0.0008533645680819563 0.02147369528636677 0.039795160653488926" free_energy=-2695.42185227 pbc="T T T" config_type=melt 
Hf       0.52197591       8.80110497       4.64048871      -2.37562334      -1.11456526       0.99628624
Hf       8.68613670       0.09813635       3.06511981      -3.41532879      -0.59805474      -0.05828283
Hf       8.17066106       2.77302845       0.70007946       3.52167305       2.79898912      -1.57395588
Hf       7.90450423      10.73368975      10.47014560      -3.85469063      -2.77609415      -1.21639081
Hf       5.33355242       1.62286510       0.98536722      -2.50001373       1.07795579       1.55647549
Hf       7.60413719       3.40787332       8.02875882      -1.02457034      -0.22985075       0.63606728
Hf       1.39879594       9.63469748       0.69459941       8.73127894       3.58954335       5.06214539
Hf       4.65577437       9.22703383       9.82273160      -1.19651367      -4.99769714      -1.63286856
Hf       6.62714172       5.42758336       2.32915670       0.86535211       3.55459247      -1.00319492
Hf      10.60751624       4.27883898       8.40943329       1.23767839      -3.93646746       2.54271676
Hf       5.51584446       8.94100399       1.44622739       0.84833058       1.80019293       5.32168143
Hf       0.15697652       1.48552200       3.79446670       2.66623565       0.13282529       3.55159356
Hf       0.83965115       5.38612592       4.24559267      -4.88777353       0.95670158      -0.61199723
Hf       9.73380395       7.02707873       6.98839602      -0.50005329       2.33385514      -4.99297319
Hf       1.45518960       2.95044112       0.91659282      -7.08082779      -0.61276007      -2.92169805
Hf       9.88054379       5.55143553       1.42258320       3.39640083       2.11481831      -2.72586185
Hf       9.04955951       3.32864975       5.01035203       1.45399217       1.94060344       1.26697143
Hf       7.95870551       6.46609445       9.65819061      -1.88812538       1.79048062       0.91638816
Hf       3.31611495      10.57180254       4.17413384       0.30174082      -1.36958486      -7.82881107
Hf       4.47923207       5.22817416       5.19064563       1.73633175       2.70079571      -1.84151343
Hf       3.38115872       3.16219274       3.11891935       5.35296675       2.06716833      -0.45555391
Hf       2.91630211       6.40152919       1.29733782       2.08678394      -1.02803895      -0.94985406
Hf       2.40563197       3.15402270       6.60055951      -1.75448027      -5.70686352       2.57848438
Hf      11.00094455       0.64844632      10.16863327       3.71269335       0.56727295      -3.33585566
Hf       2.05665688       6.73439123       7.22380549       2.48198778       6.04616710       0.50790321
Hf       0.62241437       7.20873243      10.10929326      -1.14561132      -0.52947838       1.15584797
Hf       6.22245485       1.71233668       5.08202746      -1.52998886      -2.03367084      -0.03974107
Hf       7.23504495      10.15584100       7.17839626      -0.65103334      -1.00042456       3.18568394
Hf       4.31871918       5.24701763       9.35250735       1.10871720       1.67206268       3.04906282
Hf       6.46376356       7.25679722       6.18681034       0.83842085       1.50942897      -0.93777727
Hf       4.78742538       1.75964017       8.65031315      -4.44156196      -0.11563105       4.63761505
Hf       2.06088624      10.38184829       7.23983434      -2.20223376       3.15590804       5.38437582
O        7.79191495       7.88418537       8.03066185       0.52896130      -0.62753783       0.79572516
O        1.74481269      10.66995566       2.35106303      -0.27541261      -0.07110598       4.80907689
O        9.29364407       3.22704612       6.88744151      -1.87886216      -0.84345850       2.77313738
O        3.72945814       7.56686045       5.85493830      -0.70138363      -5.10915971       1.42787603
O        2.62774523       6.44426876       9.48987655      -1.35354572       0.30455921      -1.57930902
O        4.06903993       5.10754458       0.18404379       0.30259735       4.11518980      -1.43754293
O        4.89930912      10.87191000       0.88477437      -0.80124653      -1.16968689      -2.52724017
O        9.36284244       1.66171397       1.79570464      -0.05238262      -1.69623082       3.92619697
O        4.35444687       2.98276729       5.12253267       0.76341425       1.41946137       0.39983410
O        9.04924984       5.55563802       2.98023692      -3.57840907      -1.53413597       4.29304986
O        1.28427964       7.83849623       1.13128323       0.56316375      -4.78229627      -0.74460849
O        1.36376579       0.80866564       0.41311582      -0.32750677       0.76429620      -0.86913281
O        9.46086061       0.17123197       0.06516250       0.57125425      -0.77379771       1.17796922
O        1.65567211       2.72642406       3.16664613      -2.88181551      -2.83924668      -3.64565665
O        8.22272506       0.13119571       8.61714793       0.01958833      -1.14785408       1.87619633
O        2.58049195       4.45818723       4.68768701      -0.55997741       0.70473474      -0.05128523
O        6.60838511       3.52968140       1.55581845      -1.83049937      -1.31289626       1.69496350
O        0.14981359       7.22197155       8.23106660       2.79037757      -0.53934748      -0.37318167
O       10.43405558       3.79163998       1.12830878       0.93437172      -1.36818875       0.85464140
O        2.49350975       5.00415299       7.02627189       0.82329828      -0.02854447      -0.22903662
O        1.30032982       1.24889027       5.50584281       0.12620533       0.07159391      -2.91616089
O        5.23046284       2.80108905      10.52346384      -0.58125813      -2.74739895      -2.31018331
O        8.20391614       4.95929213       0.71185263      -1.46020736       1.50869659      -2.17288944
O        9.64136380       7.47669577      10.60182848      -1.06469545      -3.69240635      -0.74670625
O        8.68755512       3.39456911       9.76916732      -0.16170466      -1.15908060      -2.09183657
O        2.74174926       9.18159017       8.66570233       0.57930456       0.30484298      -1.26639198
O        3.39147692       8.61624134       0.19342276       1.71668137       0.25043595       1.23875288
O        7.00008122       3.49187362       5.84814125       1.70423630      -2.21458388      -1.15429215
O        9.09022533       5.70593178       8.19691693      -1.32137839      -2.52331002       2.23383283
O        4.38527999       5.65899639       2.88378156      -1.59692369      -1.51712975      -0.00671996
O        0.37918730       5.19634927       9.97567947      -1.27049188       0.93962332      -0.87855663
O        7.04934816       1.03507157       0.42965906       2.87454927       0.80840907      -1.52852019
O        4.51035931       9.34051570       3.12059045      -1.55183382      -0.32360986       0.56082967
O        0.57545222      10.95114357       8.42588045       0.92331353       0.62576604       0.10071190
O        7.04975558       1.59956324       3.37303199       1.07296580       0.40508408       1.61478738
O        6.35450161       1.58421938       7.80162603       4.04724501       3.10587157      -3.03161821
O        5.77793699       9.13042608       6.48312941       1.05353294      -1.83324789      -0.14296145
O        5.24121580      10.63866292       8.76252023       1.19495997       2.56876335      -0.40574860
O        0.96172170       6.84690409       5.56476807       0.09232165       0.66793466       1.13642856
O        0.15348814       6.96372085       3.17037411       1.50159069      -0.71791309       2.05495259
O       10.98669743       3.56623016       4.11959133      -2.86514590      -1.52418521       0.64199120
O        6.61257704       4.83883093       9.19493592       0.52883238       0.34648615      -1.23259110
O        2.28853709       9.61472184       5.44598964      -2.22399949      -1.49348113      -0.44098262
O        0.08489100       9.36219766      10.72644840      -4.26880186       0.19761968      -5.24207959
O        8.39511031       7.38044135       5.66176557      -1.38283461       0.61531162      -0.28693788
O        0.11253930       2.54422365      10.19294346       0.59721926       0.75681532      -0.87465620
O        4.33604537       1.54694475       2.75681566      -0.59696927       0.56492089       0.47428032
O        4.57673829       0.31100114       5.02083607       4.05123526       3.09590585       3.39355211
O        7.52245078       0.04991928       5.74172912      -0.66946661       2.81167341      -3.16758070
O        6.57728320       7.19544288       1.31058683      -1.04813904      -2.73160440       1.91321539
O       10.16588086       5.10481582       5.87272634       1.15718224       2.16753715       0.05364653
O        6.41909319       6.13575911       4.17288925      -1.36550586      -0.57748811       2.01681586
O        3.53476714       3.51531199       8.56566295       1.26997619      -0.37309757      -1.75101658
O        5.22746440       7.17469972       9.30577556       0.01645007       0.98783905      -0.11501643
O        3.16341777       3.47434083       1.07082382       2.28495575      -3.35276007       2.61165304
O        3.21484143       1.19988791       7.69620146      -1.70907555      -1.21220738      -2.13374227
O        7.08418538      10.27229610       2.46771895       2.26207510      -0.73390157      -0.57068886
O       10.32560202       9.79751938       3.61065050      -0.90049025       2.46049574      -0.21242097
O        5.77745615       5.45346002       6.61581540      -1.62162244       0.37555031       0.88355844
O        1.49960617       5.17975716       1.47589689      -0.37917857      -0.14480363       1.14527976
O        0.53880749       2.94804570       7.40467123       3.19758058       2.25920854      -0.30478628
O        6.58846589       8.97809134      10.94802672       1.03983914       3.04519009      -4.11458602
O       10.88781245       9.12365013       6.58359797       0.98240853      -1.50599752      -3.55099512
O        9.50833337       1.26754547       4.80580389       0.81692233       2.21169767      -2.21826460
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.72996759 stress="0.05681712243719191 -0.003207083028982369 -0.007101334922936856 -0.003207083028982369 0.06693409568444005 0.003520173735392457 -0.007101334922936856 0.003520173735392457 0.029991673019174794" free_energy=-2691.72996759 pbc="T T T" config_type=melt 
Hf       0.25764513       9.05535512       4.53015179      -1.31171238      -2.34977205       2.49942732
Hf       8.44768514      10.95965316       2.90000824       0.36610707       2.79177597       0.27495842
Hf       8.08996465       2.98721014       0.57972856       1.26850593      -3.12052903       1.02311877
Hf       7.83786111      10.49581166      10.34122890       1.45973096       0.11738142      -0.74173942
Hf       5.35401912       1.52790869       0.75227898      -2.18633352       0.02856545       0.47339105
Hf       7.51839591       3.62814864       7.85992683       0.48056962       1.42780499       0.88818035
Hf       1.45208476       9.94862242       0.92412441       3.58304705      -4.62331059       5.42709434
Hf       4.82472899       9.10773024       9.29429097       0.48721743      -2.32542152       2.02293027
Hf       6.65151810       5.27665448       2.33496320      -5.24671348      -1.04910368       1.53356939
Hf      10.62860873       4.13211580       8.70060608      -2.78588149      -2.18776891       3.32218305
Hf       5.37892266       9.00243241       1.58039577      -2.67357962      -2.56148509      -1.73560161
Hf       0.32832090       1.38004411       4.09992770       0.56781964      -1.00808697      -0.47497657
Hf       0.52606099       5.42450917       4.38216959       2.55301324       1.56593540      -0.81891806
Hf       9.53189348       7.15503709       6.72490008       0.19775623       3.88587457       0.19715010
Hf       1.19536954       2.81672092       0.98832768       1.91140120      -0.20246502      -1.15843605
Hf       9.73834420       5.39214668       1.57758704       3.40277966       6.91812388      -3.70460210
Hf       9.40479006       3.43689882       5.25955254      -3.98129963      -6.63469881      -0.66186881
Hf       7.85251598       6.29957323       9.95902172       0.43377299       2.85144779      -1.10569625
Hf       3.36194948      10.74994486       4.08521007       0.03345414      -0.02362557      -0.16550668
Hf       4.72809858       5.30777894       4.90386548       0.23105727       1.87612199       4.47118737
Hf       3.49398736       3.27426486       3.12820779      -3.27329840      -4.13167346       0.67056745
Hf       3.03581941       6.24989899       1.45418405      -0.91586441       6.92794781      -2.37115752
Hf       2.53024245       2.81890608       6.88236810      -0.51570675       3.52449883      -2.49195977
Hf      10.96533814       0.56664494      10.11727092      -3.56696050       0.15964995       0.47109838
Hf       2.40936661       6.79464293       7.07710453      -1.09674617       0.22221905      -0.00235583
Hf       0.51710643       7.31183034      10.03289275      -0.47670325      -1.64493067       4.56776763
Hf       6.28633844       1.74787111       5.18043482       0.35754824       0.40475769      -0.32489636
Hf       7.23284258      10.21658099       7.27235712       3.49115176      -0.43537518       0.19469931
Hf       4.35474122       5.19219344       9.28228266       2.06968603       4.13253526      -1.52623783
Hf       6.46391340       7.66124572       6.09068799      -0.42913386      -4.29804935       1.44388133
Hf       4.93070360       1.76062017       8.65974177       0.58452325      -2.28444951       0.88109244
Hf       2.00532952      10.56368282       7.38477090       4.33811264      -2.00439987      -3.46412270
O        7.85439257       7.85421752       7.81029157      -0.23117706       0.26733336      -0.60088184
O        1.09443069      10.59218393       3.61762305       4.02475876       1.06243731      -2.29804503
O        9.41353457       2.72647449       7.58055409      -0.20773221       2.89461984      -1.74693005
O        3.74816465       6.83819379       5.58015314       0.99954783       0.35717917       0.12191652
O        2.18999055       6.58872370       9.21397998       1.67178651      -0.88722879      -2.67091104
O        3.46725076       5.55652972      10.91300590       1.17535159      -2.29445337      -0.85002130
O        4.96814617      10.70846020      11.05231578       0.11177009       0.41689043       1.29958877
O        8.89974303       1.65696345       1.97451007      -0.00603960      -1.91583971       0.27029559
O        4.59362441       3.32050926       4.76640309       1.15060319      -1.86003655       0.09392452
O        8.40896689       4.97508606       2.78888458       2.66445408      -0.47257160       5.24855986
O        1.63643278       7.76096943       0.98327392      -3.13930380      -0.43565724       1.73273522
O        1.33992311       0.70408590       0.31121618      -0.61702230       0.07962740       1.69118090
O        9.64377122      10.36194196       0.08787123      -0.11092219       1.58890025      -0.48075590
O        1.81450656       1.81139438       2.80103051       0.12828198       2.47725432      -2.94016960
O        8.73504987       0.09594441       8.64224663      -1.54906054      -1.75684768       1.83791062
O        2.31993535       4.37724113       4.57807829       2.19979854       0.86813412      -0.84600369
O        6.19095984       3.29478332       1.41568728       0.60391613       0.26459413       0.50017794
O        0.15317902       7.47799656       8.24019455      -2.30155816      -0.80720544      -3.10436828
O       10.11377254       3.65200187       1.56366737       2.19126169      -3.45171515      -1.98530797
O        2.90701956       4.77607285       6.99919119       0.09223891       3.72155525       0.02582276
O        1.92849515       1.30884230       5.39237604      -0.48987253      -0.23932557       2.12319948
O        6.06888085       2.41377313      10.04810698      -1.19571588      -0.42072218       0.33773581
O        7.78370536       5.43900331       0.78808809       1.21189113       0.15560614      -5.35940138
O        9.70990895       7.12751908      11.02935303      -2.67667597       0.71450475      -0.53107510
O        8.79273688       2.98290491       9.86037299       0.28011173       1.50573330       0.64428538
O        3.32039529       9.03312524       7.95795821      -2.96527241       2.08973139      -0.23209833
O        3.56407955       8.19853706       0.56643646       4.67403301       2.24212935      -1.76092678
O        7.60672232       3.68858639       5.89992356      -0.63248399       0.29509184       3.11383364
O        8.74030500       5.37121680       8.32859960       2.18152535      -0.19183486      -0.01105080
O        3.94673291       4.85953533       2.32902753       4.01106905      -1.70173482       3.38349804
O       10.74202840       5.27756262      10.59653859       1.89184698      -2.86807923      -2.99893421
O        7.50776925       0.99609130       0.27294101      -2.79243207      -0.32734656       0.39838106
O        3.98729487       9.35188623       2.82196705      -0.22181328       0.66750332       1.57832067
O        0.99523481       0.00598133       8.77611923      -0.34094879      -0.39542771      -1.07775267
O        7.33805377       2.79001487       3.96979052      -1.54509770      -2.50533676      -1.35045982
O        5.91399019       2.22465749       7.12849753       2.18268344       0.14867442      -0.02702036
O        5.62067145       9.41574594       6.48475331       1.68837218      -2.47715422       0.33624750
O        5.91201374      10.78134556       8.68066709      -0.40728647       1.28180575      -0.12646874
O        0.83554908       7.06561593       5.71040272       0.88021855      -3.05260666       1.77112430
O       11.05731811       7.42227534       3.55410144      -0.49037109      -2.11423270      -1.07266957
O        0.36551022       3.39663264       4.08110023      -3.93484410       0.82864362       1.08169000
O        6.53344155       4.98425244       9.46339354      -1.01161159      -1.09579653       0.85061821
O        2.16441889       9.18474778       5.28143988       0.08986849       2.56741540       1.98959949
O        0.80440740       9.25849174      10.59947816      -2.18726382       1.25657937      -5.26423628
O        8.19220951       7.86132658       5.32390598      -0.11609840      -1.08420197       0.32963671
O        0.58386984       2.48356264      10.19008164      -1.72984769       1.43960347      -0.50461707
O        4.38183414       0.84191439       2.74308459       0.73869493       2.42901055      -1.56595965
O        4.70538008       0.30893184       5.31669740       0.16138030       1.15509680      -0.55825676
O        7.79817307      10.97511365       5.67287896      -1.92316755       2.78865227      -1.90612271
O        5.45488266       6.78127019       1.99770063      -0.02082208       2.78859085      -1.40605903
O        9.90000871       5.12633884       5.61515319       3.21079371       6.71001941       0.69594859
O        6.43716047       6.04653300       4.30337454      -1.89320432      -0.43988580       0.12434980
O        4.09301246       3.48260862       8.39708998      -0.92957354      -1.34169690       0.81860558
O        5.26749044       7.21720770       8.87418848      -2.27795103       0.25084926       0.76956557
O        3.41915576       2.68601171       0.54496587      -0.94590892      -0.64831737       1.71909174
O        3.18476729       1.21192910       7.76179537      -1.27081042      -3.22187577       0.73806489
O        7.07425593       9.48974504       2.38541597       1.43103245       2.03315900      -0.04578190
O       10.08857787      10.39619148       3.55174790      -2.25132178      -0.94664738      -0.24428150
O        5.96474696       5.62779506       7.11982844      -0.65812422      -0.27277389      -3.30369948
O        1.45172521       5.25515613       2.07208094      -2.45985863      -2.24535766       0.70848089
O        0.81109638       3.52989233       7.37113080      -0.26447085      -0.54050281       0.74616330
O        6.65599705       8.75793199      10.20904196       1.71693158       0.28921159       1.64364890
O       10.06377285       9.06703821       6.54570233       1.82377415      -0.75960506      -2.19079783
O        9.54177983       1.62095518       4.50496012       1.25034777      -0.81361426       0.72264095
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.37932698 stress="0.03812474726381927 -0.006310937183037443 -0.0038526533903096636 -0.006310937183037443 0.03897101643439485 -0.006452496089250138 -0.0038526533903096636 -0.006452496089250138 0.0249621792259272" free_energy=-2696.37932698 pbc="T T T" config_type=melt 
Hf      10.16601548       8.93718260       3.93040771       8.19387079      -1.08166061       0.80254366
Hf       8.06074155      10.93518536       2.50833234       1.50718560       4.95572289       4.64632437
Hf       7.39560127       3.10983217       0.08497364       1.03546356       0.34508028       2.77499129
Hf       7.85922184      10.65522426      10.34954544       1.67795743      -2.01045512       1.68857441
Hf       5.13898893       1.21111226       1.12493125       1.89092760       0.27405062       6.64958048
Hf       7.94511329       4.73126686       7.69558466      -2.43031341      -0.37908760      -1.16275449
Hf       1.79613872       9.03394752       1.47224900      -0.88020099       1.17952524       1.88026695
Hf       4.81988184       9.09072172       8.76915534       1.02294238      -2.63180196      -0.36229248
Hf       5.86940979       5.01779553       2.30973554      -2.34861850      -0.94059520       1.13044353
Hf      10.12254305       3.56248053       9.46224970       5.54537242      -4.50102476       0.00971460
Hf       5.54171046       8.78434880       1.25758514      -0.30058088      -2.22809886       6.78426748
Hf       0.07004831       0.82035106       5.09654904       4.32076330      -4.04498011       4.05608695
Hf       0.87919801       5.88164413       4.71542294      -0.02823989      -1.36524867      -0.07821119
Hf      10.07880770       7.42068665       7.39297026       1.45338898      -0.21939103      -1.37959534
Hf       1.02845001       1.47503918       1.60412804      -1.17033692       2.52461956      -0.00624188
Hf      10.02806592       4.97014183       2.13893654       3.38897605      -0.78881976      -0.86595659
Hf       9.47434054       3.24140664       5.12340437       0.38041618       1.63736957      -0.29450281
Hf       8.10932095       6.52891440      10.51498657      -0.92076632       3.48240766       2.07868709
Hf       3.29448586      10.47050725       4.00975724       4.09752419       3.19832653      -1.72129319
Hf       4.92050024       5.64370851       5.75630190      -0.12677314      -3.57241710      -2.50753229
Hf       2.99138218       2.96575377       3.43515540       2.32894048       1.19900087      -0.04311285
Hf       3.30521027       5.28064070       0.45652584      -0.21971169       1.40658779       3.09457222
Hf       1.90344410       3.77404187       7.14512207      -4.95783002      -4.58651331      -1.48637605
Hf      10.75863039      10.77115153       9.51861337       1.11784329      -0.33722211       0.23172473
Hf       2.80611725       7.95961632       6.32015811      -3.42221371       1.57629644      -3.99031678
Hf       0.37152853       7.01939231      10.32597367      -1.60012784      -0.24244444      -3.02911673
Hf       5.70150781       2.09397627       5.36591313       0.29281175      -2.66657589      -2.08249133
Hf       8.38389529      11.06369031       6.42223447      -3.49296736      -3.68290538       0.38992215
Hf       4.75810153       5.51673149       8.94970163       1.42118054       0.71629049      -5.35499166
Hf       6.57553023       8.40843452       4.86157454       4.12978768       2.71464112       1.22282294
Hf       5.63128656       1.84941787       8.68912326      -1.50409628      -1.02818419       0.79355813
Hf       3.14739470       0.25010921       7.45708667      -2.08274264      -1.33970521      -2.14697630
O        7.53916784       8.92154917       6.94969010      -1.16906611       0.89171403      -2.48044849
O        1.18333701       8.49879769       3.27052322      -0.06176488       2.31517416      -4.05801589
O        9.13900988       3.11118838       7.84688931      -1.40130619       3.75460839       0.35306737
O        2.86907671       6.15860801       5.42850083       3.64594170      -1.76084677       0.36714192
O        0.64995648       6.85653564       8.18150210       0.19199066      -0.65240271       1.44632887
O        4.17450593       4.33425297      10.19456858      -0.56687928      -2.64109274       2.14777810
O        4.36993991       0.90546377      10.75765772      -2.40488227      -0.78452704      -5.52894142
O        8.13454039       1.72247606       1.56048833      -0.72418556      -1.01030664       0.03457716
O        5.30026324       3.85133609       3.88844877       0.96939884       0.78009594       1.08332020
O        8.76742958       4.17511684       3.32434442       1.23151755       0.06062156       0.16661707
O        1.63504735       6.21871999       0.39941963       0.69181556       0.38754463      -0.20487290
O        0.75558854      10.72988469       1.00357379       3.16781460       0.93562577       1.04308939
O        9.71796114      10.51118040       0.15037918      -3.75667031       0.64126125      -2.50883615
O        1.70551552       0.73043452       3.45528222      -1.18236175       1.28166076      -0.60564304
O        8.49639083      11.08433928       8.62112415       1.73391449      -0.26188002       0.26794948
O        3.81223652       2.59178561       5.42687871      -0.88521594       1.26632576       0.18637711
O        5.74679298       3.14216334       1.27162888       0.98361506       2.11932608      -0.31603273
O       10.33445239       8.78845265       8.68859588      -0.28151444       3.33931871       1.76711204
O        0.00131045       3.19945703       1.18001946      -0.20669679       0.00588311       1.63536534
O        3.05504863       4.87703813       7.84762228       6.36223258       4.98735751       1.49820247
O        0.97001548       2.30806388       6.09601998       0.43934762      -4.13454991      -1.47100644
O        6.86529904       1.41742159      10.57735057      -1.68536959      -3.66420077      -2.06875017
O        7.23779980       5.73457374       1.00297166      -0.16271153      -1.40543654       1.38416984
O       10.12645751       6.36426945       0.52538021      -1.64907094       0.32328694      -0.09256788
O        9.10457719       4.16172044      11.03587240      -1.66887936       0.32850769      -0.19898367
O        3.02952030       9.20116927       7.86775743       2.55744693       0.02921392       0.54762192
O        5.17302642       9.06317995      10.69511701      -1.47741192       2.48071247      -6.57026681
O        5.77056690       4.50153671       7.37067440       0.59208216      -0.32904710      -3.10464292
O        9.35193277       6.09329900       5.95409864      -1.83556543      -1.86674926       3.55316259
O        3.81405325       4.73372459       2.20182814       1.02594955      -0.28384612       1.29779565
O        9.27277939       6.25112802       9.05293638       1.36168078      -2.23732248      -3.58551233
O        6.67962669      10.53322691       1.33687169      -3.96089447       0.81072834      -5.30524042
O        3.92425166       9.72948173       1.96470102      -1.22842606      -0.36291233      -1.19599301
O        1.54754889      11.04850528       8.38772790      -1.83752160       0.51470614       1.41585365
O        7.62065443       3.26430164       5.50538107      -0.34033967       0.14379476       1.31809028
O        6.69935652       1.30759083       7.22414505       0.00292666       2.04884710      -2.11339199
O        3.51031678       8.57585187       4.24844872       2.54842400      -2.65216138       3.02147359
O        5.24165076      10.83742477       7.98015633      -2.81230590       0.07999956       2.28523170
O        0.97512754       7.59961348       5.63852669      -0.42935354       2.85244765       2.50560800
O       10.62226519       6.57085979       3.59208416      -2.06481415      -1.14568973      -3.12204146
O       10.46462345       1.87996363       3.90563068      -2.91446118       4.84940821      -2.63998314
O        6.70901906       5.81566568       9.33369121       2.01897565       0.46146606      -0.29969777
O        2.38422237      10.25608675       5.56621492      -2.22807062       1.16484115       5.04341623
O        0.57511055       8.71129361       0.00176374       0.97533012      -0.75672659      -0.86521792
O        8.73975496       8.30889864       4.56868488      -8.97264344      -3.13802363       1.44560829
O       10.77523183       1.64745108       9.89848666      -1.32082579       0.41662577      -0.80783676
O        4.14723152       1.23366560       3.23758881       0.87998059       1.15802438      -2.76449102
O        5.12218534       0.15468762       5.10155892      -1.65289674      -0.64188176       1.28000778
O        7.47677041       0.39950427       4.42212964       1.17851070       0.09610945       0.27665272
O        4.70524013       6.75849882       0.95452967       0.34257966      -0.54303682       0.66275942
O        0.32671721       4.50966021       6.00311544      -0.30748103       1.04581132      -0.91878675
O        6.47926470       6.63087980       4.41118798      -3.09036015      -3.62860889      -0.01999714
O        6.75403965       3.35577711       9.20762000       1.51985010       0.72639045       0.83816440
O        4.08421274       7.25167904       9.15244127      -0.83801301       0.64981531       1.15914126
O        2.77207699       2.57175454       1.46849459      -1.35394699      -1.68810893       0.08068141
O        3.53885966       2.05460157       8.03067718       2.10553653       0.31621134       0.55904901
O        6.84328264       8.99369900       2.99552746      -0.42710223      -0.48457017       0.56476905
O        9.78202957      10.68518789       3.37097279       0.99918702       0.14941928      -2.28745578
O        5.27780831       6.85453187       7.00600068      -0.75353639       4.12092134       0.23005047
O        1.36206714       4.53982277       3.31590169       0.70782092      -1.77390503       0.12639499
O        0.72078653       3.99393054       8.63892097      -1.18954462       0.10051629       1.83049348
O        7.77988464       8.62145948      10.33235753      -0.59957564      -1.39490573       0.98378104
O        9.99475175       9.93050360       5.73649109       1.60508663       1.27157592       0.51053951
O        9.69593796       1.23983831       6.41971154       1.28287624       2.77405284      -1.50510787
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.42552931 stress="0.025652854108854567 -0.0068616667084498255 0.0021627306222143073 -0.0068616667084498255 0.016782045069771625 -0.007985393859767898 0.0021627306222143073 -0.007985393859767898 0.02316934897069246" free_energy=-2697.42552931 pbc="T T T" config_type=melt 
Hf      10.29722664       8.55126456       4.08267459       1.42935101      -0.88643132       1.24347796
Hf       8.16880735       0.26801032       2.49111322       1.87993079       1.23261201      -0.98185687
Hf       7.42920912       2.82619897      10.91348418       1.41904292      -1.04504320      -0.98994001
Hf       8.03298108      10.45176831      10.13433610      -2.00896779      -0.90296517       0.04821410
Hf       5.23079862       1.23092740       1.17074834       0.57084498      -4.88631214       3.95309815
Hf       7.98850542       4.85414836       7.65134404      -1.61055345      -4.67918478      -1.63478761
Hf       1.63613765       8.86423160       1.43148832       1.46976036       1.91263945      -0.47823132
Hf       4.88822938       8.46367790       8.68367564      -1.02468469       1.93095199      -0.04029650
Hf       6.15620593       5.29061491       2.74058787      -3.38587824      -0.73066618      -2.38872013
Hf      10.66286714       3.14461263       9.75903616      -1.22675081       0.28704520      -1.33868392
Hf       5.36147795       8.49366941       1.17150142      -4.85420699       3.13592122      -4.99065568
Hf       0.30358274       0.38311299       5.58753866      -3.97680164       0.91897765      -3.50872254
Hf       1.06061479       5.92006360       4.48058062       3.35150242       1.90946119     -10.05416742
Hf      10.35590920       7.79557683       7.34543286       1.45247384       2.00010495      -3.50089847
Hf       0.74871984       1.45445374       2.26538796       0.07392572       0.59611918      -2.25220105
Hf       9.32794813       4.64705796       1.60669385       2.96667460       1.94166261       4.54017550
Hf      10.06048395       3.67001661       4.61478621       2.70932196      -0.51893947      -2.87462104
Hf       7.95277084       7.07823115      10.70670723      -3.95483502      -1.72287022       0.03684298
Hf       3.66990654      10.79425735       3.84923513      -2.69502328       0.65787121       3.61815382
Hf       4.50506641       5.34482764       5.43614738       1.81434251      -0.11908066       5.06734207
Hf       2.97857947       3.20037595       3.40981867       1.24660165       3.35048328      -2.89792823
Hf       3.08462039       5.42766056       0.80517903       0.85932762      -0.74375112       3.14672057
Hf       2.09760861       3.35173068       7.06692705       0.41700175       3.42542403       1.20684902
Hf       0.05734101      10.80954623       9.62514413       0.58506850      -0.28255438       3.66592095
Hf       2.68850765       8.57520776       6.18329796       1.17189109      -2.20922957       1.32833583
Hf      10.93121291       6.76794143      10.18545297       6.31237805       4.89161799       3.44829929
Hf       5.78829663       2.00531197       4.88235546       1.95454699      -1.10309123       1.12843132
Hf       8.06998335       0.27489913       6.59196472       2.60563377       2.84527960      -0.86447781
Hf       5.04302530       5.25699751       9.09678469      -4.30162181       1.15246715      -3.53649730
Hf       6.43662310       8.59282919       4.52284324       2.95748753      -2.90994952       1.68501260
Hf       4.93124686       1.93209028       9.08690655       3.41227951      -3.42034404       1.73325946
Hf       2.93917612       0.41589678       7.42075418       4.26395472      -3.50736624       0.56120296
O        7.11626008       9.71363415       6.38533672       0.08972771       0.59591221      -1.52657780
O        0.78736989       7.76932052       2.86861931      -0.35979140       0.52717688       0.62074054
O        9.25702478       3.15609145       8.37835626      -1.25752421       1.26144250       1.74804100
O        2.76488962       6.13022741       5.45550800       0.66638697       3.90712090       0.08081320
O        1.05495958       7.84670215       8.05529927      -2.96608993      -0.30234531      -0.78759510
O        3.73848245       4.69263291      10.34306495       1.16457971      -2.48843657      -0.25337180
O        4.25362032       1.61930640      10.88401228      -4.26336122       0.42394632      -6.02825567
O        8.24683421       2.05719226       1.70280498      -1.33885822      -3.34516658      -0.24213465
O        5.40117810       3.70720804       3.83378641       0.16638822      -2.13135330       5.16957893
O        7.77456354       4.44159257       2.78234177       3.87237563      -2.32303967       0.96423968
O        1.66042340       6.35947716       0.07881626      -3.80192590       0.71085741      -0.51916960
O        1.30686752      10.79921247       1.45956892      -0.60136917      -0.74428833       0.46836892
O        9.16018512      10.28487433       0.45395014      -0.07155913       1.24789717      -0.53696570
O        2.03342855       1.02550044       3.81130195       2.18979515       0.88161052      -0.46715560
O        9.32435911      11.06311705       8.47221126      -1.82314585      -2.12852996       3.30784624
O        3.00547280       3.70452050       5.30098566       2.24385693      -0.02167041       0.40084661
O        5.88362802       2.87990053       0.87722890       2.67503562       4.54898741       0.05479796
O        9.29942502       8.00967077       9.63050666       0.76817479       1.25381476      -2.19335105
O       10.80330443       3.05986491       1.78821104      -0.62502198       1.17274447       0.89943749
O        3.63866267       4.62635145       7.74819726      -0.90488331      -0.02476954      -1.51859352
O        1.66624379       1.46253137       6.40667313       0.44787211       1.23491925       0.06656733
O        6.80008966       0.95201384      10.14212682       2.03007129       2.27845838       0.45449481
O        6.92808056       5.94033958       1.12807486       2.47213033       1.92560673      -3.78258751
O        9.63896105       6.55837253       0.54101686      -0.40761495      -1.79813556       1.45187657
O        9.33687703       3.41165394       0.21008218      -2.98406451       0.40982896      -4.50911635
O        3.41170093       9.52290949       7.78055309      -1.89193223      -1.53525688      -1.54459513
O        3.97921847       9.44462260      10.83686785       2.38411270      -0.88932204       2.40282513
O        5.92997028       5.08488750       6.82032600       2.36196749      -1.22893719      -0.33912210
O        9.19181019       6.27905066       7.50885966      -0.01201599       0.67991311      -0.49872708
O        4.18069108       4.47090708       2.25966265       0.81874587       0.84642629      -0.45615763
O       10.53709172       5.23518881       9.39797445      -0.14413287      -3.87549181      -0.47965312
O        6.55711706      10.87698685       1.30799914       1.31810299      -0.14630288      -0.19438656
O        3.37956747       9.42105139       2.59206829       1.72912686      -1.43337793      -0.99860472
O        1.56505680      11.04825925       8.67042452       0.57000978      -0.13764250      -2.03911730
O        8.67973052       3.85821090       5.71142805      -2.15138231       1.82184675       2.81247483
O        6.79136292       1.96622929       6.61253516       0.12545512      -2.47137162      -0.43657920
O        4.31461033       9.30083311       5.49693290       1.54148502      -0.05738251      -4.88517748
O        4.91487046      11.08595363       8.64826650      -0.23145032       3.34518757      -0.60327886
O        0.18977353       7.14902277       5.50355902      -2.95320792       5.18647623       3.91682149
O       10.50264504       5.35577742       3.20350912      -2.13308608      -1.64292628       1.54745391
O       10.70140945       1.79138020       3.95083720       0.70345187      -0.33550398       2.34955723
O        6.76000032       6.06904113       9.38042722       4.94451095       2.92232288       0.31610075
O        1.82897716      10.08264597       5.11503684       1.05553410      -1.80130265       2.26482208
O        0.99616516       8.69972326      10.77295193      -3.02863177       1.41761748      -1.77433735
O        8.65027461       7.92128127       4.65282869      -3.91647963       0.50640988      -0.42555018
O        0.55888255       1.31819106      10.51890826      -3.39061390      -0.16647639      -0.45652160
O        5.29393902       0.75847246       3.24885815      -0.82000501       0.71655388      -0.10497248
O        4.43169077       0.70976622       5.56976562      -0.67633881       1.59022022       0.31801775
O        8.18110579       1.13094334       4.32018424      -2.98953461      -2.08991943       1.04934926
O        4.54120664       6.81437743       1.08806193      -0.87144825      -0.64284147       1.53209685
O        0.67421213       4.60239647       5.53319898      -3.75269612      -8.08677740       4.94096679
O        6.36158279       6.61504121       4.09968400      -2.67030808       1.46128625       2.31881456
O        6.52355220       3.79816290       9.03438626      -0.59955773      -3.52871631       2.31656528
O        4.06479347       7.20269801       9.64281554       0.88829769      -2.35368794      -1.08627861
O        2.22344434       2.80455244       1.74997751      -0.50738710      -3.86398153      -1.67794065
O        3.52581548       2.22467182       7.91810600      -1.18380238      -0.50590557      -0.67443343
O        6.72149766       8.71213300       2.48994473       0.63692214       0.84424479       4.83290248
O       10.19525202      10.15220200       3.19474717      -1.97957296       3.11799769      -1.43793923
O        4.89910396       7.25160229       6.84316068      -1.03965751       1.31698227       0.94581541
O        1.89730216       4.80704547       2.83504289       0.35304544       1.08623591       2.03986146
O        1.03238980       3.10207366       8.67045596       2.02554531       0.79568017      -2.03089746
O        6.57976325       8.56824820      10.57061616       1.87861725       1.15211716      -0.52187288
O       10.17856161       9.69642214       5.92810357       1.13833647      -0.62436244       1.20598295
O       10.15415990       1.26665077       6.71595485      -0.79522877      -0.98347990      -1.84571078
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.93798222 stress="0.0426510292141694 -0.002647490454505576 -0.033660795432822736 -0.002647490454505576 0.05629188984480781 -0.014840156273237764 -0.033660795432822736 -0.014840156273237764 0.05384747204519938" free_energy=-2697.93798222 pbc="T T T" config_type=melt 
Hf       0.64304168       7.75242629       4.60484199       1.27508117      -2.33948951       0.04426750
Hf       8.88560188       0.37976644       3.85141973      -3.39016139      -0.87830002       0.60744483
Hf       9.36503838       2.89451908       0.69550022      -3.00777769       2.40774676      -4.22058131
Hf       7.37031841       0.02455289       0.78683707      -2.66785144       2.77645748      -2.49951991
Hf       3.67364651       9.70208535       2.87088366      -2.56340683       3.28123309      -4.75491382
Hf       5.90902574       5.07007835       6.27134313      -1.69361885       4.73707955       0.72792858
Hf       0.79709674       8.58639978       1.09071848       0.84836894      -1.07242003      -3.04444672
Hf       6.64766739       4.57610628      10.58059670      -0.08489400       2.41681562      -0.77091751
Hf       7.46073590       8.27249239       1.56677589      -0.17600966      -2.79191304      -0.61129340
Hf       6.09975084       2.56305957       8.03971971      -1.76114913      -0.74538367       0.19427951
Hf       7.13142577       8.89201718       4.61360794      -1.35544070      -4.68059934       2.64697529
Hf       0.05495881       0.19153783       9.84193428       1.30448703      -3.28142441       0.16048849
Hf       1.53963954       4.31306962       5.10335454       2.57353228       1.23833089       0.16918416
Hf       8.44995172      10.72221648       7.09428588      -6.89132857      -4.38326462      -0.41769010
Hf       0.94747603       0.99858513       1.87414780       1.70972373      -0.44568432      -1.88628996
Hf       0.29207926       4.95806565       1.52763867      -1.39769521       2.19168201       0.31358776
Hf       9.55512858       3.33123166       5.10724823      -1.67165234       2.88080653       4.02044283
Hf       8.67256658       6.84076204       6.86018675       0.27852746       1.00980723      -2.93068931
Hf       0.96455864       0.72349518       5.17715170       1.45613145      -0.07282276       0.67285806
Hf       4.63584138       6.84990187       3.59544648      -1.42454768       0.28430632       3.31400513
Hf       3.84795333       1.84276932       3.03770244       1.34819839      -2.31428882       5.65435928
Hf       3.46518623       7.36416925       0.11515464      -0.47629201       0.31826537      -5.05469357
Hf       2.13241761       6.45964438       7.39989517       6.95595359       0.69670850      -0.51458234
Hf       2.46714825       9.43047668       7.88248905       0.26442804      -0.14050651      -2.00035865
Hf       5.59926640       9.65702322       8.89022322       1.34781851      -1.25486105       0.56620755
Hf       3.29637445       4.15659105      10.79153426      -1.27242022       0.11695632      -0.74172251
Hf       6.69871651       3.62065948       3.57217639      -0.51419832      -0.34434655      -1.72224336
Hf       5.17600720       0.26571298       5.85012802       0.94101358       0.91939725       4.02712389
Hf       2.80901250       2.56932547       8.01074253      -1.46981096       0.32877256       1.34331426
Hf       8.93948983       7.95964587      10.21824810       0.04578459       0.33327248      -4.89859183
Hf       4.24395256       1.24374078       0.00965465       0.18919367      -1.92588679      -2.62728865
Hf       9.47889146       2.39696232       8.32169480       0.33115759       5.92809603       0.20841078
O        0.98795425       5.26874724       6.83569874      -3.78517661      -5.24310915      -3.15163475
O        0.50369492      10.65724603       0.66277430      -1.97534639      -1.17121170       1.31060611
O        7.86018263       4.62926592       5.17590590      -1.06581421       0.13120596      -0.94542067
O        2.69878943       7.65750975       8.72641199      -0.61307775       2.68282217       2.64330384
O        4.74518042       5.69767199       0.43097140      -0.06951889      -3.23490929      -2.38903986
O        4.92129742       3.07425797      10.00685969       1.29148485       1.94973074       0.38864334
O        2.66904250       9.11975011       0.66271376      -0.44948853      -0.12656963       0.06678740
O        0.15560965       2.85633976       1.31034868      -1.23567505      -2.14452028       1.08883582
O        5.32128075       5.06975768       3.70187205       1.01806066      -2.77448759       1.28867874
O        2.06877416       0.66174375       3.47663118      -0.82879319       0.26690570       0.27720349
O        1.53087814       6.72650421      10.98708541       0.21373011       3.22030995       1.80904493
O        7.82285292       1.09006182       2.30720906       3.53975889      -0.06359047       0.69016207
O        4.51301975       0.12337433       9.39942430       0.59599025      -0.48143078       3.33413428
O        6.31818933       1.52321826      11.01203095       1.73802909      -2.77472313       1.27457615
O       10.04249831       1.28657987       5.55160903      -1.25935994       1.51434517       0.85447241
O        6.52416533       7.25828994       3.20213869       1.36169167       2.39819114      -1.64824739
O        0.07556591       3.99710559       3.89750740      -2.97414002      -1.37037488       0.73416127
O        9.71651241       0.09252234       8.26935067       2.54544117       2.29639916       2.00001552
O        9.44967547       0.66448494      10.95258075      -0.69144429       2.71448783       0.74416110
O        1.19059569       7.99183897       6.75013618       0.51265984       1.88178933      -1.62404593
O        2.78342530       3.10461603       4.24827666       0.49942605       0.20710059      -0.80787631
O        7.64167872       9.45084241      10.83665903       0.42270175       0.37276836       1.87585600
O        7.42058435       9.04047677       8.35035975       1.68018057       1.84652176      -0.05768087
O        9.38369601       7.63486612       0.89111558       0.47246373       1.93268479       2.92315110
O        6.29608129       4.74390873       8.55355590       0.48499988      -0.77366605      -1.13271969
O        4.95476809       9.73997499       7.06024784      -2.21324860       0.24842437      -1.87442588
O        3.73644558       7.46896392       2.01850167       1.39975459       0.62940785       2.60242224
O        4.04134466       1.26014306       7.26754417       1.66880473       1.05267634      -1.22686276
O        9.68900440       4.30703842       7.29918913      -0.27063127      -4.22887770      -1.88221978
O        7.26565625       6.96014671      10.75050867      -0.53262753      -1.91753190       2.00973251
O        2.82035415       4.59380746       8.71791306       0.61286108      -1.15409279       1.27402461
O        3.31971896       2.62617587       1.52986636       1.64203953       4.49580980      -4.46621541
O        4.32240216       6.60409844       6.06624340       0.47487318      -3.10622825      -0.04138710
O        1.72078096      10.35202472       5.99883487      -0.29020847       0.46355682       0.39361447
O        1.62353354       8.76567606       2.94820132      -0.83406306       1.00294244       1.21907817
O        1.61080558       2.57897890       6.39332649      -1.58002626      -1.24418832      -0.47112941
O        7.59211422       2.69675811       6.89147050       1.11568428      -0.82336897       1.09563365
O        2.13151892      11.03647054       8.77832471      -3.85582473      -0.52641177       0.60519725
O       11.03525128       6.43276228       2.65077551       0.90633849       2.55243493       1.52250679
O        7.08044308      10.79587003       4.98085291       1.00436765       2.05415507       1.47536752
O        2.68904380       2.11071233       9.97763126       0.31559207       2.35310343       0.03529440
O        4.79829907       3.54348067       6.41730357       1.13982758      -0.56329281       1.96123075
O       10.69216211      10.84307199       3.88689273       1.49233146       0.88554302      -1.63578564
O       10.96563094       9.10073292       9.92520360      -1.14575014       1.15965246       0.42731467
O        8.56394153       8.92855283       6.27689461      -0.27458675       2.25093567      -1.30203995
O        8.41462211       3.43969533       9.77340079      -0.02809401      -2.28242489       0.32658591
O        4.15442200       0.01471974       4.41503513      -2.48710236       0.32789788      -2.42587502
O        6.83023790       7.11266450       5.84730408       1.37996304      -0.55896346       0.39701475
O        8.04876945       2.45006742       4.27827628       4.60993716      -2.17434019      -0.33365129
O        8.52513986       9.32459826       3.44212740       0.89854428       0.60977995      -2.18073727
O        2.14577592       6.36173396       4.51756134      -1.64122873      -0.43970967       0.64252110
O        4.81047676       8.01608407       9.59333367       0.11239810       1.64580317       2.15972685
O        4.76381762       0.28266808       1.84664768      -2.60261954       1.47724967       0.13830141
O        4.54684275       8.92858348       4.19816712       3.43855087      -4.66328595       2.23762410
O        5.75301000       1.95806025       4.08696770      -1.65469527       2.65218332      -1.12285388
O        0.19668900       2.16591262       9.07195923      -2.35629239      -0.98174683      -0.24632052
O        9.87582059       4.89164124       0.22714379       0.35841588      -3.32296101       1.69587362
O        6.55752993       0.54405140       7.87816750       2.41614800      -0.03617029      -1.09845337
O        9.09329575       6.72161629       8.63504093       0.55394788       0.53409811       1.46185735
O        7.52460528       3.77825590       1.26085127      -0.14549404      -0.08297962       1.28075776
O        2.05028668       4.85404539       1.07464920       3.38192059      -1.95322027      -0.78203112
O        6.27842798       9.86125747       1.98303566       2.83162803      -2.88009012      -0.36159672
O       10.13093246       7.33278909       5.62154249       0.66967619      -1.55876177      -1.39214579
O        2.50407933       0.63739347       0.93553514      -0.99104019      -0.34821998       0.35986801
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.59044005 stress="0.020887506131059382 -0.0029019010823403972 -0.02002520965758434 -0.0029019010823403972 -0.0021024050072070556 -0.013165054112116527 -0.02002520965758434 -0.013165054112116527 0.034882303838695485" free_energy=-2692.59044005 pbc="T T T" config_type=melt 
Hf       0.70556196       7.82442228       4.70538075       1.35895760      -0.78938057      -2.96070913
Hf       8.97588763       0.43291786       3.93672926       1.71485824      -2.59502611      -1.61374946
Hf       9.02591976       2.88140225       0.31379099      -2.21732028       1.31484301       2.10293251
Hf       7.35436586      10.99492590       0.80549693      -0.43612535       3.90146783       1.28341514
Hf       3.75439268       9.86336621       2.80248113       1.02519044      -1.14036064       0.95672428
Hf       5.98088078       5.06946822       6.32638336      -2.60729672       1.75034752      -1.69267228
Hf       0.93066233       8.34503431       0.95230330      -0.82319021       1.24700485       2.18434161
Hf       6.49711950       4.64394778      10.57956860       8.90632327       2.28195204      -2.70335275
Hf       7.29394266       8.21433699       1.26272808      -0.41956670      -2.16696635       4.28873979
Hf       5.95727313       2.80221100       8.03767573       3.37074264      -1.62144100      -0.05273503
Hf       7.25892151       9.03384833       4.51014249      -5.03908992      -2.95304914      -7.85671440
Hf       0.02604805       0.06135234       9.94747714      -2.41343198       1.36148305       0.35343098
Hf       1.54826242       4.23429579       5.13043302      -2.75815276       3.02864150      -1.40122462
Hf       8.34919458      10.60939806       6.94819038       1.39218715       4.12520667       2.06968046
Hf       0.90405080       1.04125261       1.94928597      -1.59969954      -1.52636899      -1.11131829
Hf       0.07441174       4.88900201       1.43927460       2.86968774       0.76544519       6.52828243
Hf       9.49373359       3.27352633       5.04346316       0.94227126       3.84181346       2.38230533
Hf       8.50538459       7.13737656       6.77271795       1.40837022       1.40436547       1.82627079
Hf       1.13449793       0.71211688       5.40270892      -1.31594951      -5.99354836      -3.25750431
Hf       4.56100823       6.75805830       3.73810469       0.99377950      -0.22280825       1.43121882
Hf       3.72797875       1.93713504       3.18726312      -0.59279968       0.85422011      -3.61673564
Hf       3.74060630       7.40075310      10.98572276       0.68852048       1.58260397       1.36914854
Hf       2.26087402       6.23906284       7.26861537       5.17700393      -1.19955183       1.89468805
Hf       2.41743046       9.32284651       7.76372506      -5.93628953      -2.83227199       5.18580056
Hf       5.78190677       9.77910144       9.00923991       1.24277822      -3.31662179       1.76414856
Hf       3.12387324       4.10345163      10.74957832       1.11834916       1.03772775       1.80318354
Hf       6.70785323       3.58897343       3.62716885       0.49819424       0.62829939      -2.79672566
Hf       5.20030417       0.05451285       6.04574449      -4.96086311       1.60575165      -1.65593830
Hf       2.70352529       2.79806506       8.00620116      -3.16718304       4.09993429      -6.81126217
Hf       8.98350730       8.01280128      10.14177694      -2.89443041      -0.27675638      -1.83432958
Hf       4.37075019       1.23636314       0.06650539       0.32489984       0.65156355       2.98044055
Hf       9.68872249       2.55005170       8.35104530      -2.66120656      -2.19939205      -0.12670704
O        0.98486128       4.60515888       7.10098997       3.13984094       1.10994842      -1.58670845
O        0.30595006      10.39145940       0.94202130       1.03712231       2.48336559      -0.54861875
O        7.70887821       4.42047509       5.12632962       1.07143669      -0.40449352       0.32745401
O        3.30341543       7.54586238       8.53764301      -1.22879415       0.18220650      -0.29539786
O        5.05915312       4.54413399       0.32800989      -7.93243634       5.96336843       2.14831448
O        5.51483768       3.05528255       9.88522300      -2.85189117      -3.16259654      -0.11463537
O        3.03600035       9.15003718       1.07859088      -2.01360255      -1.16882020      -1.21503066
O       11.07658899       2.60396431       1.06699688       0.93382742       0.05964107       2.81145676
O        5.48115819       4.98798274       4.39967794      -0.08384370      -0.37493875      -4.75850599
O        1.95938658       1.33260345       3.72663253       1.06412349       1.05689325      -1.32401218
O        1.85790980       7.15073020      10.79179306      -1.89935258       0.43217044       0.86062546
O        8.32055973       0.88218246       2.18095224       0.86071713      -0.66216185      -0.07564176
O        5.21105201      10.64149453      10.56762994      -1.26123622       2.31712002      -1.04465394
O        7.01730023       1.54876526      11.05745062      -2.02056057      -1.10859272       1.23924028
O        9.76664394       0.87525200       6.24941681       0.88012290       0.42476871      -4.30748977
O        6.86338924       7.51219821       3.02378699      -0.56622748      -1.82471399       1.65730678
O       10.56004714       4.34613333       3.72306106       2.15709957      -1.29902456       1.07304440
O        9.57638846       0.20270642       8.42792965       1.74700860       0.12398274       2.76403768
O        9.39704776       1.20117393      10.97424316       1.97869658      -5.03156802      -1.95208304
O        1.39877917       7.88817370       6.86831336      -1.24084150      -1.16834894      -2.80474874
O        2.86878925       3.51524990       4.16874142       2.00459626      -0.81007224      -0.91347871
O        7.29985268       9.50951564      10.53327145       2.62435447      -0.85321234       0.71442695
O        7.96302796       9.21385236       8.22878026      -0.84228474      -2.58582500       1.49996641
O        9.21305440       8.57846655       1.58041010      -2.84311199      -1.07436525      -3.83891587
O        6.26301404       4.85690832       8.20052595       1.26896487      -0.32710596       2.28786496
O        3.97228035      10.01640172       7.45902402      10.92740201       3.18470185      -1.43432286
O        4.26062297       7.24310181       1.82470137       0.45619588      -1.31589796       1.72593391
O        3.72273884       1.51217896       7.22879393       2.19475257      -4.69444388      -0.68593369
O        9.66871853       3.68344878       6.85937591       1.19591107       1.52995542       1.61130775
O        7.11817921       6.72574946      11.08981011       1.95597499      -0.77934122      -0.39597758
O        3.04879784       4.97818725       8.76124776      -0.22890943      -2.49775646       2.30890335
O        3.99010727       3.11099644       1.24774088      -1.88433821      -5.68591455       1.82863713
O        3.98852291       5.80852474       5.91195975      -1.90475512       1.50593719       1.98381004
O        1.69205203      10.23400726       6.29808340      -1.92109296       1.67982158      -0.97638851
O        1.69522941       9.35483013       3.74994428      -0.09512115      -2.14583515      -0.87403533
O        1.10713399       2.17368123       6.41587749       1.31899942       4.93600836       1.89362937
O        7.54175287       2.28168972       6.95639641      -0.88481988       0.27505517       1.28466708
O        1.63670657      10.36709301       9.36179580      -0.00605145       0.03096174      -0.90025804
O        0.14814559       6.90020579       2.63913408       0.76417669       1.13020178      -2.61910160
O        7.15223825      11.04587750       5.22870310      -1.34618332      -0.72689299      -1.17198191
O        2.75803425       2.39287691       9.72189494       1.87237929      -1.82311429       6.76840327
O        4.66759996       3.43156127       6.86601824      -0.33165059       2.16938215      -1.38763150
O       11.10674477       0.41382559       3.60408137      -4.73259552       0.31766215       1.34152690
O       10.73351736       8.65483475      10.56657629      -0.56840285      -0.42443018      -2.22808626
O        8.50379279       9.02297786       5.82264157       2.28942867      -2.00657558       4.93396865
O        8.20025115       3.39812248       9.65586750       1.69860283      -0.25241902      -0.44259617
O        3.59344693      10.80082970       4.61956172       3.05073300       2.47265913      -0.20580735
O        6.79869091       6.83116636       5.83680160       0.99960091       1.42514328       1.00146715
O        8.38596038       2.34424920       3.98565798      -3.52929931      -1.28161927      -1.89654575
O        8.88165398       9.59014974       3.69479487       0.53906540       1.79021017      -0.37795847
O        2.01128597       6.24285857       4.17947416      -0.80697950      -0.05356347       3.17776653
O        5.28157394       8.11822530      10.19912795       0.15112929       1.77494465      -2.27856137
O        4.84450959       0.28177205       1.90128005      -0.64070057       2.02116204       0.08972830
O        4.82285939       8.51080889       4.57755402      -0.06764284       0.05683162      -1.43587930
O        5.32410714       2.19507907       4.05644126       2.98013965       0.15205391       1.70937024
O        0.22581368       2.26203697       9.33983737      -0.12591757      -1.80686928      -0.72229141
O       10.28603683       4.54896104      11.07714402      -2.99881626       0.83590613      -3.05682908
O        6.44440538       0.09719022       7.50258265      -1.20103500      -1.12210722       3.08037504
O        8.63111469       6.63474617       8.71970601       1.30563470       1.40449295      -0.37702452
O        7.33340433       4.06113902       1.59625857       0.67871458      -1.24587210       0.08392946
O        1.94682301       4.87433804       1.03750098       0.35480896      -0.74846080      -1.50091533
O        6.49447005       9.80795688       2.55965882       0.27640439       0.65289768      -2.09967771
O       10.24180865       7.30609459       5.94136279       0.12246528      -0.96812620      -1.19997077
O        2.69350686       0.69417467       1.14367452      -1.03145490       1.28649755      -0.07254005
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.00851442 stress="0.03443871532868145 -0.005609287068183888 -0.024779398403764304 -0.005609287068183888 0.05584092277250137 -0.01546913406939161 -0.024779398403764304 -0.01546913406939161 0.07328779214826502" free_energy=-2691.00851442 pbc="T T T" config_type=melt 
Hf      11.07316369       9.02661897       4.51846170       2.48921569      -5.69825344      -0.59516306
Hf       9.86764588       0.50296817       3.24244774      -1.20405718      -0.08712275       3.04347816
Hf       8.29702784       3.19005052      10.10797226       1.44733175       1.88101463       0.66381067
Hf       6.40418508       9.85812319       0.45209066      -2.76073090      -0.39939398      -0.55453069
Hf       3.77977651      10.80078505       3.19091578       0.59578731      -0.25787458      -1.37425418
Hf       7.26503701       3.11051072       7.24979445      -3.12458145      -0.86496054       0.67093721
Hf       1.08157133       8.61360167       0.48319379       0.31984321       1.14416027       0.62069468
Hf       5.02854093       4.82186462       9.28997008       3.97070492       3.23463407      -3.38261828
Hf       6.90046271       5.73920008       1.63424084      -1.96953527      -1.50519345       2.20400907
Hf       7.73267468       0.12727447       9.14281649      -1.00582588       3.04823539      -2.77380610
Hf       6.58148601       8.81954357       3.69023550      -0.19211288      -0.17295816      -0.25073040
Hf       9.63153987       0.22659453       0.06371232       2.98128853       2.26341009      -1.78087526
Hf       1.47534530       5.99949965       3.73094031       2.05259768       3.08929026      -1.34040215
Hf       8.81040818      10.02465917       6.14115075       0.89571996       1.50050921      -1.36136365
Hf       1.33648637       2.44043765       1.54049758      -0.70007828       0.01704381       0.23039245
Hf      10.03951775       5.98674492       1.16217732       1.38154263      -2.13469968      -0.09517298
Hf       9.78722860       3.92114592       4.51443372       4.93088992       1.65454809       1.45931770
Hf       9.95673837       6.50155790       7.67393403       0.12652584       0.11965531      -2.91059622
Hf       1.78124770       1.09253232       5.26252699      -0.02738743      -1.31754859       7.22513905
Hf       5.47443611       6.19734581       5.82270610       0.05092353       0.01063620      -1.86584146
Hf       4.36985971       3.28448999       4.11162411      -1.25744767       1.77880538       0.21015550
Hf       4.23284039       7.27652061       1.43763526      -2.40736593       0.46143952      -0.73412873
Hf       2.03081032       6.27018941       6.78492430      -0.03383088       0.43630773      -1.87059865
Hf       1.09273214      10.58182074       8.70935048       2.11693497       2.30990049      -0.81704652
Hf       3.98000143       8.73746906       8.87542151       1.81317388      -0.68446044      -3.27618670
Hf       2.09626684       5.22325381      10.14963508      -8.12656318      -1.17127840      -2.11148839
Hf       7.23309838       2.84871876       3.69140345      -0.93713848       1.75836725      -3.27412348
Hf       6.08057704      10.78097147       6.63797986      -5.11736505      -0.00697943       3.39562734
Hf       2.42602758       2.48998438       8.68494566       3.34946974      -3.44830348      -3.99936136
Hf       7.26676477       7.42191823       8.73271221      -0.27280270      -0.23439465       0.79694669
Hf       5.57609961       1.89806690       0.77543911       0.66981226      -3.73869459       0.55921562
Hf      10.99578994       3.05356657       7.57072994      -1.99010557       1.35884851      -0.39161250
O        0.52429802       5.44096277       8.36037006      -0.14568174       1.84441575       0.03166985
O       10.54471772      10.78547796       1.55854254      -0.70705256      -1.83124668       6.00915831
O        8.22383591       3.45358656       5.63134687       2.20526982       2.15940869      -2.07436358
O        5.35817572       7.18274725       7.54568644       0.77382651      -0.34810262       0.18041022
O        3.42976288       6.40624405      10.38685816       4.24497550       1.23124686       0.88972663
O        4.09162081       3.33350124       9.66772819      -1.99321246      -2.02363301       2.25790872
O        2.70065292       8.86429513       1.35482178      -2.60099840       1.76240660       0.50134770
O        9.47183360       4.57326945      10.94497552      -0.00752675       0.83456761       1.56345533
O        6.03938906       3.28169859       5.00217721      -1.02092360       0.85920857       4.10511440
O       10.70396793       5.19647623       3.01944389       0.80560491       0.84867985      -0.11552821
O        0.58861359       6.81957936      11.04892137      -0.34042426      -1.74288666       0.23074688
O        0.61836506       1.18530735       0.49270438      -0.26414282       2.11813591      -0.07067044
O        5.91376282       0.24774378      10.39430756       0.76752893      -0.82171873       1.26637773
O        7.86991637       1.28013614       0.62456710       1.49619813       0.39778746      -0.07325995
O       10.62654309      10.82410657       5.23979771      -0.88186005       1.32180595      -1.67894300
O       10.66162822       5.28694759       5.97917335      -1.24076787      -1.76120268      -0.76004353
O        8.13038133       4.50864733       2.55390530       1.62575752      -2.53536637       2.20295093
O        0.74999252       1.27963731       7.49213771      -0.27106791      -1.31281942       1.37460352
O        0.77986540       3.14670593       9.26905897       1.94695997       1.36083337       1.59442296
O        2.72441407       7.87311730       7.20151107       1.85104459       1.11377035       3.33291909
O        2.82170236       4.40368271       4.00399850      -3.32441862      -0.90674490      -1.62555312
O        6.09571842      10.78937554       2.50964157      -0.20623082      -2.21784760      -2.23233868
O        6.00992427       8.74273108       9.75262708       0.17312062      -0.28997392      -0.15591280
O        9.13003288       7.21484005       9.32481352      -0.60803845       0.29990645      -0.76739160
O        7.00904177       2.11243509       9.19440476      -0.04494116      -1.96585591      -1.06366387
O        4.37591935      10.31060138       7.84971736       1.97659357      -1.25729240      -0.14240021
O        2.49616131       6.78896073       2.09999970       0.25669699      -4.40275809       1.75664732
O        5.92863617       1.43310467       6.98304326       0.54071491       1.59881950      -0.05429064
O        0.02197242       2.70050052       5.74076644      -0.21133915      -0.10025072      -5.46631315
O        7.20246953       4.56378108       9.05398114      -1.05682831      -0.04239254       0.51634960
O        2.94158376       4.97998076       7.94126602       1.69088078      -1.10932287       3.79773129
O        6.34409298       3.56764857       0.70877266       0.95033759       3.04419274      -1.40243684
O        3.26693954       6.48745640       4.92253356       2.35098177      -1.04530600       3.11843707
O        2.10902201      10.54815235       6.49558446      -1.71747328       1.29187804      -1.24903984
O        4.64362311       9.06046297       4.12229765      -0.26558692       3.17655736      -0.34949889
O        2.14754566       0.81766840       9.59333823       0.57591414      -1.74493083      -0.38157249
O        8.34093591       0.77639057       6.94567722      -0.66895139      -3.18941123       1.65158396
O        2.20199364       8.85652407       9.49498018      -1.93542310       1.84148475       1.63927166
O        0.54374973       7.78253187       2.82102315      -2.63641132       2.15941694       0.54332321
O        7.06201303      10.06347461       5.19253122       0.70699524      -0.48665457       0.02912478
O        1.24723361       4.02292960       0.44289607       1.80852955       0.32561437       0.93379781
O        5.49183728       4.31818513       7.28653781       0.47427387       2.07999088      -0.31993426
O        1.75237938      10.87003641       3.57414018       0.69223752       0.42791255       0.06463942
O       11.04127204       9.95048802      10.26679850       0.91788193      -0.17912860      -0.44485967
O        7.55715670       9.49400606       7.86221951       0.20674707       0.85811907      -1.06319015
O        9.73478862       1.15536427       9.37853530      -2.70635183      -0.69620091       1.36337438
O        3.66513480       1.41777614       4.43616616      -0.91500001      -3.31915620      -1.63251831
O        6.90911436       6.96602263       4.29801267      -0.39403356       0.06201979       6.29852091
O        8.30231507       1.44548252       4.41169247       2.58760640      -2.23150703      -3.58792948
O        8.95551924       9.61099564       3.66696563       1.95564475       1.08439134       0.88756131
O        0.97422607       7.35140286       5.42945884      -1.25741155       0.69343960      -2.61337627
O        6.34411320       6.34749218      10.91293492      -1.88137297      -0.91954356      -0.97949663
O        3.86888532       1.09263851       1.22032618      -2.34067442       0.24571371       1.72354348
O        4.61756428       8.98692927       0.75884400       5.40274873       2.34712079      -2.06877749
O        5.42447773       2.22054187       2.91044030       2.56975542      -0.82083957      -3.14016522
O        2.92133443       2.28789908       6.59125929      -1.57682914       0.55352768       1.12497848
O        8.43372615       6.95607685       1.39055393       1.12571608       0.64803271       0.17808963
O        8.41545672      10.02193164      10.48909369      -2.34526004      -1.71373456       0.75684316
O        8.12623539       6.45855297       6.99975633      -1.28764439       0.12238471       1.78610015
O        5.57631542       4.98506761       3.18151804      -1.03635937      -1.10420191      -0.65006953
O        9.17765237       3.26934873       8.03307593      -2.12554193       0.89659675       1.74903681
O        5.81954738       7.40786439       2.59502319      -1.18401860      -0.19353311      -5.77013567
O        9.88198541       8.27426446       6.11434329      -0.14556395       1.91784881       0.95147971
O       10.70836568       2.68262729       3.03694592       0.59998680      -3.55836239      -0.79739626
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.40861608 stress="0.02253643321294431 0.006177037707027812 -0.007180372844446889 0.006177037707027812 0.05173190891314746 -0.010444517353925929 -0.007180372844446889 -0.010444517353925929 0.06463676758576753" free_energy=-2688.40861608 pbc="T T T" config_type=melt 
Hf       0.03116789       8.93933866       4.49751594       0.74983484       0.42028038      -1.14875383
Hf       9.74844182       0.49442347       3.33899717       5.41620418      -1.69205786       0.01497886
Hf       8.28653291       3.16237768      10.18518928      -1.85011159       4.68350928       0.57335911
Hf       6.28553227       9.77879976       0.41209106      -0.27042891       0.33869804      -1.07457414
Hf       3.90031057      10.90985140       3.22748031      -3.68433481      -0.80685007      -5.38607618
Hf       7.17851189       3.14064429       7.42104686      -1.92350417       2.32432315      -4.74203524
Hf       1.23009524       8.51704358       0.53076397      -1.24716258       0.80328994      -0.21598026
Hf       4.97621113       4.82673610       9.15864796       3.19894824       1.45575612       2.88876742
Hf       6.74821760       5.65154355       1.65210975       4.68388845      -4.53527160      -5.49168105
Hf       7.79743343       0.27264799       9.10252510      -2.48653961      -3.87458796      -2.70798654
Hf       6.58558097       8.84090441       3.69479353      -1.60359793      -0.83333745       4.40196647
Hf       9.63525785       0.30295584       0.08973460       6.16655661      -3.73576935       2.93793317
Hf       1.42411157       5.92237971       3.54356064      -0.28934212       0.53805804      -1.84979548
Hf       9.01977482       9.96980177       6.24197153      -1.36581730      -1.19728552      -0.09043318
Hf       1.46028301       2.56217186       1.52937231      -2.51125257      -6.01550008       1.39052122
Hf      10.03147889       5.85466339       1.34228176      -1.63823782       1.90203136      -6.32328536
Hf       9.78263792       4.10151416       4.44688802       3.08819729      -3.44135011      -0.18897108
Hf       9.82547268       6.44346592       7.71461129       0.18689191      -1.42128808      -1.85746581
Hf       1.79416727       1.11545064       5.30234976      -1.00649318       0.17077873      -1.64915281
Hf       5.44416303       6.19019510       5.89043374      -1.18656425       1.69773683       2.24169381
Hf       4.44157968       3.41655441       4.09057783      -0.92126031      -0.75997274       1.24809282
Hf       4.24443129       7.28974873       1.43949542      -4.69456787       1.32589681      -3.88001392
Hf       1.97486029       6.29886169       6.64563707       4.13199418       2.39603935       1.85066878
Hf       1.04820928      10.73370030       8.83055244       2.37482621       0.81132377       0.37992349
Hf       3.93242537       8.73038133       8.87561978       3.37883992      -0.64217850      -0.71185060
Hf       2.04724282       5.24816691      10.10417109      -2.59440495       1.68167330       0.59024966
Hf       7.29443616       2.75327995       3.67677668      -0.22264848      -0.19203497       2.22000907
Hf       6.15447906      10.91239277       6.62944083      -2.12192875      -1.83828718       0.87723233
Hf       2.45933731       2.66672584       8.57636381       3.64223572      -3.97359448      -0.44750884
Hf       7.31831561       7.30228920       8.61617325      -2.81849111       2.20770632       3.32532509
Hf       5.46989596       1.82183000       0.78537689      -1.59767634      -1.16652791      -0.90095437
Hf      10.95215945       2.98511651       7.52977321      -1.92774065       3.00488744      -1.52040131
O        0.66384338       5.41713064       8.28030422       1.19982587       2.43276831      -2.63950661
O       10.45054538      10.32109153       2.04413519      -1.48759249       1.13835743      -3.54568805
O        8.25956472       3.44988858       5.41327016      -0.87680213      -0.89433550      -0.45019094
O        5.50851714       7.23274483       7.77357765      -1.16583130      -0.07854394      -0.45506142
O        3.85395921       6.48329868      10.41683146      -2.31378680      -1.79740220       0.37910861
O        3.94122886       3.10754649       9.96905280       0.45632875       2.18681794      -0.64935323
O        2.81434460       8.81673240       1.56637225      -2.24843357      -0.03952760      -0.14325586
O        9.31848231       4.71645726      10.88665162       0.34317010      -1.65095327       1.95573334
O        5.78103828       3.40932306       5.54530503      -1.03047867      -0.47288993      -5.85767740
O       10.73398898       4.71597709       2.70380797       2.49820069       1.76013108       2.30046289
O        0.63936003       6.65443024      10.81828752       1.55569927       0.40521747       1.90667039
O        0.44611477       1.17945465       0.53301543      -0.18927472       2.29168759      -0.79932967
O        5.46438248       0.22107349      10.72274475       1.85083613       0.45167470      -0.80777397
O        8.10639715       1.13706129       0.76604148      -0.89160272       2.91515297      -0.06887271
O       10.62935093      10.73773073       5.56347017       0.98977548       1.48816858      -1.26682096
O       10.32154094       4.79045070       6.06147744       1.85583072       2.45590473       2.01778549
O        8.24141958       4.08981386       2.61852099       0.01288510       1.18091140       0.66687409
O        0.88799651       1.39917393       7.78710223      -3.29822990      -0.20255778      -0.62043555
O        0.87105918       3.42945176       9.41536196       0.76300711      -0.23656457      -1.16234261
O        2.82187897       7.94885892       7.41503321      -1.81340647      -3.37467267      -0.47601361
O        2.62696382       4.47042591       3.59070551       0.89377085      -3.56946439       0.78582653
O        5.75282240      10.83557106       2.20200774       1.96425165      -2.75087199       0.18639933
O        6.07208522       8.37731961       9.94579315       1.00645417       1.35926580      -2.72220093
O        9.31871523       6.97544603       9.48927853      -1.74133368       0.25054614      -3.59754288
O        6.84250701       1.92213473       9.03494818       0.76038812       1.12069686       1.56767582
O        4.55884551      10.15668816       7.69477171       1.40134776      -0.17973135       0.26480178
O        2.40375693       6.43998353       2.07218324       1.62603735       0.96111778      -1.39448987
O        5.92385710       1.62194141       6.85114367      -0.37983491      -1.33142600       0.27167625
O        0.34700075       2.73829119       5.15332591      -2.41155261      -0.00533941       2.02096095
O        6.88568843       4.44141241       8.89737860       1.79505263      -1.54615940       1.59687290
O        3.43316540       4.99673359       8.10624198      -4.77685700       0.23224394      -0.63960729
O        6.49032955       3.67399528       0.21397343       0.38699111      -2.89585914       1.07492124
O        3.69259727       6.20022096       5.22808819      -4.49202849      -0.63302300       0.55590447
O        1.90560704      10.62004504       6.14305134       0.31388966      -1.73516530       2.08502252
O        4.63270021       9.39518672       4.14554275       3.82088668      -2.41724690       0.51726735
O        2.49385975       0.85959003       9.42210937      -0.80062713      -0.67439114      -0.13862547
O        8.27519182       0.63056131       6.91504626      -1.24289452      -0.78608840       2.02973274
O        2.05194513       9.22177370       9.59904054       2.28196022      -1.34554963       1.28980547
O        0.23827895       7.81733865       2.84710663      -0.23043926      -1.03976804      -1.80648517
O        7.26068580       9.64219286       5.45472927      -2.34882372       0.80487055      -2.41480405
O        1.80394954       4.16628391       0.67911393       0.08700832       0.90882548      -1.39961194
O        5.76922435       4.89134767       7.04913434       0.44767869      -4.89218024       5.19560661
O        1.68188421       0.05298536       3.40460975       1.05633700       0.10106417       1.44934129
O       10.92874085       9.79690547      10.12606620      -0.57616015       2.22244693       0.79788078
O        7.55124979       9.47176629       8.05483942       0.75576057       1.48099020      -0.92267327
O        9.36167306       1.33366421       9.14029356       2.18663917       0.29826585       3.37138967
O        3.87574125       1.30242367       4.22474510      -0.45833177       4.12974739       3.83246847
O        6.63023735       7.23429109       5.03586181       2.70228320       4.46699158      -6.38496869
O        8.20057415       0.99748650       4.19037040      -3.76054739       2.03748644      -0.41181280
O        9.33735732       9.52229991       4.01246389      -1.53974133      -1.09156669       1.10496049
O        1.07053391       7.25074613       5.04797287       0.79611446      -1.66755398       2.80518127
O        6.52717976       6.08779574      10.74299086      -1.38803817      -0.71679718       2.09491341
O        3.66493687       0.91908576       1.49193974      -0.46288377       3.35647176      -0.71826989
O        4.69678141       8.79697380       0.38961292      -2.49298993      -1.04619311       1.26977416
O        5.71822888       2.16683009       2.71681694      -0.41571229       0.74545791       0.61681100
O        2.48031895       2.57476509       6.49359834       1.56936749       1.68369706       1.83068733
O        8.53310153       7.06671990       1.19957502       0.24080121      -2.56738840       2.79816485
O        8.05170614      10.05171866      10.66671752       2.48128646       1.54206820      -0.86436774
O        8.06453462       6.35556148       6.80977797       0.59326432       0.16098400       4.07785427
O        5.55780496       4.59685089       3.03302568       0.34656993       1.89099103      -0.91089331
O        9.02186457       3.81245545       8.14176541       2.17647673      -2.55374614       0.54041463
O        6.06632382       7.31297073       2.09884997      -0.45361224       4.11368580       3.54933070
O        9.72896968       8.08605474       6.37254090       2.84565121       1.04250963       0.52504862
O       10.72319049       2.10248220       2.86050947       0.16970667       0.93964563      -0.81845508
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.50843318 stress="0.04694450450315796 0.014380110108270032 0.010669419187670124 0.014380110108270032 0.03540231613271086 -0.000600781316805993 0.010669419187670124 -0.000600781316805993 0.02481020363419848" free_energy=-2692.50843318 pbc="T T T" config_type=melt 
Hf      10.14403462       8.74863232       3.74658229       3.02605448      -5.38788188       0.19860399
Hf       7.58744567      10.28835505       4.51518258      -4.22782975      -4.25062551      -0.70785428
Hf       8.08243484       1.67525766      10.31455861      -2.25049603       1.45817662       2.70598755
Hf       6.88739897       9.83948188       0.22289433      -0.08503503       0.11530422       2.48431504
Hf       4.78726843      11.03731514       2.63051141       2.36032511      -1.32499351      -2.79492254
Hf       7.22254658       3.61883220       7.54937687      -2.20042010      -0.17237811       2.69956786
Hf       2.57037456       9.34440973       0.94052536      -0.92735013      -1.28228567       1.69246483
Hf       5.10878083       7.21243630      11.02773713       0.09661319      -2.08120948      -4.63852276
Hf       6.72422941       4.09688505       1.03205092      -3.18044167      -2.16870330      -0.35176360
Hf      10.38969055       3.63770755       7.91823207      -6.49932372       2.86209596       4.88969622
Hf       7.00123361       6.58269505       2.59914681       0.90681385       6.27491803       0.11930378
Hf      11.01866528       0.88715546       2.02920975       2.76270292      -2.19306256       2.23387623
Hf       0.85655838       5.42679551       3.08814288       0.66117095      -0.37239002      -0.11234269
Hf      10.43352020       9.92313918       7.50939982      -1.40430852      -6.28256863      -1.71885100
Hf       1.26636020       3.36576709      10.66951258       0.93597651       0.45423465       0.71090532
Hf       9.56953820       5.34137591       0.89003449       0.91717354      -2.06377966      -2.24885262
Hf       9.98216485       2.99567808       4.32993098      -1.13632613       1.34920449      -0.05745873
Hf       9.10549921       6.61745618       8.57397495      -0.69342472       0.46821895       0.79687196
Hf       2.28656753       9.70784287       5.08163637      -1.81538820      -2.10331142      -3.04436529
Hf       5.63922546       6.33108157       6.19699726       0.24549225      -0.42191804       2.12884676
Hf       3.04409986       2.87801872       2.64395113       1.02364568       0.55797107       3.10240815
Hf       4.07506225       6.72715443       3.14003427      -3.13133900      -5.15664324       2.09988713
Hf       1.92224114       4.70763466       5.91984278       6.15879594      -1.43293949       0.65785741
Hf      10.62985209       0.31919151      10.17766036       4.52186771      -3.39823862      -0.85757548
Hf       3.76921604       9.13589847       8.07973364       0.67043502      -1.02780291       0.88669848
Hf       0.96317477       7.25657407       9.58449708      -0.23216419       1.17233042       2.08734883
Hf       6.43948203       2.99956755       4.51765209       2.28331710       0.82389109      -2.08633984
Hf       6.50031332       0.69502127       6.70678303      -2.59243148      -0.53274374      -1.04381165
Hf       3.76165847       4.60424019       8.91351553      -0.78819297      -0.98509202      -4.96907196
Hf       6.91899627       8.91013289       7.86918395       2.88929480      -1.15553882      -5.55981983
Hf       3.75156662       0.77798736      10.25861291       1.61198815       1.99435522       0.63718814
Hf       1.95092053       1.52971208       7.44656587       2.36221566       2.58670775      -0.59983093
O       10.74564252       6.05733561       7.74780717      -0.63074649      -0.80312357       0.50614343
O        1.35368150       9.97991361       3.19652735       1.38685702      -0.60728101       0.36504778
O        9.12979530       3.40739959       6.48330890       0.45026815      -0.61408832      -2.40948234
O        4.72269440       7.65536902       7.33018297       1.53702678       2.25877337       1.81302309
O        3.48118532       8.10929684       9.72987415       1.15164338      -1.15305493       0.27205168
O        4.43792435       5.44103397      10.43840656       1.67261848       2.54766503       3.27370856
O        3.66784989       8.38366182       3.53591009      -0.27658564       7.84577926       1.72456526
O        8.36196242       3.44779628       0.59133056       3.63890725      -1.86502469      -1.86681922
O        6.68595501       4.43866366       5.92828906       1.32331517       3.34155201      -2.91773006
O        8.14753525       3.19558133       3.33134129       2.18535082      -1.50607830       2.33033775
O        1.68934538       7.86793737       0.31768724      -1.81931887      -1.30837053      -1.35746865
O        0.72046452       2.03199181       9.37712188      -0.81421043      -1.38976970      -1.13048016
O        8.84694394      10.57619807      10.18728969      -2.13998266       3.19228484       1.53605335
O       10.22808080       1.69770047       0.38940077      -1.90154182      -1.45342661       0.14242389
O        8.34251238      10.50424528       6.90710992      -2.53590018      -0.14371994      -0.97224196
O        2.61757608       3.11861112       4.67024574      -1.79937123       2.50695395      -1.24162683
O        4.94122752       3.36722083       3.46240572      -0.78185933       0.41118048      -3.44938631
O        0.37391218       9.40777528       9.35696264      -0.22777592       1.04504330      -2.30253781
O       10.98918482       4.76874886      10.54993831      -0.36303034      -0.64649533       0.51208659
O        3.87887931       5.58119812       6.57036240      -1.04343702      -0.87195980      -1.58147527
O        1.22131795       2.67547535       1.34293643       2.01842023      -2.16515158       1.26322094
O        4.84300220       9.92615473       0.71434013       0.95410574       0.07970705      -0.53773944
O        7.33059283       5.55518928       0.07908828       0.34287811       2.62081707      -1.09978948
O       10.08514413       7.25661450      10.35897950       0.79152970      -2.87813820       0.08069338
O        6.64676037       1.64567146       8.24066783       2.14887286       1.76361997       2.12151233
O        2.32907695       8.81804596       6.88165856      -0.68430780      -0.01126804      -0.51402821
O        4.10993368       7.61563778       1.37416008      -2.27403092       1.49110887       0.17703887
O        5.50596077       2.53511748       5.99179656       0.07501595      -5.67125954       3.60510639
O        8.29900440       4.65649746       8.79200779       1.66251219       3.29835527      -0.79026860
O        5.42661457       5.70984513       1.86686013       1.48992546      -0.29195039      -0.64301514
O        2.00186635       5.66094163       8.73302044      -0.40142712       0.49302465       1.57539771
O        6.26010046       2.01233940      10.94725754       0.60800162       0.54823736      -0.24328479
O        2.53927820       6.59010757       4.54593728      -1.91092022      -3.14719960      -0.49929516
O       10.77890016       0.53914605       7.28640008       1.63729094       4.23964319       2.17322531
O        5.45570061      10.72169332       4.36446496       2.35266897       0.21928163       1.33543499
O        3.74942901       1.02896628       8.11579322      -3.98916441      -0.50419176       3.03179006
O        5.25166485      10.60768730       7.69506206       2.49329034      -3.36537255      -0.05846933
O        2.69108579      10.26950170      10.41522699       1.30823609       3.38947191      -2.76327820
O        0.21825066       6.96645504       2.40570384      -4.43522684       3.77586356      -0.47193360
O        8.08581349       8.42662509       3.61352032       2.19221498      -0.10662159       0.13633825
O       10.65136633       4.03307154       2.25318360      -1.64931757       2.09096173       0.84153831
O        5.53277068       4.52513536       8.13058138       2.34977335      -0.02420047       0.41596355
O        2.06854024       0.13752359       6.06562472       0.44618613       1.65089676      -0.12658491
O        0.81328632      10.73380327       0.62136517      -2.87712288       2.21017115       0.92765216
O        9.14540573       8.73260991       8.60877340      -2.05747333      -0.78358225      -2.04291512
O        8.93553082       2.49861849       8.92732746       2.26839762      -1.39356691      -0.67719277
O        3.43585139       1.06752848       3.10332091      -2.56023580      -0.16724534       4.71397183
O        6.34827203       8.67538631       5.73436692       1.86055957       2.56497597       1.00599998
O        7.70678036       1.03357163       4.79244125      -0.72322915       1.94593059       1.45360772
O        8.11176613       5.18611892       2.28753842       2.04751917       0.30080533       1.23610453
O        0.26474564       4.73458408       4.73482633      -2.31224158      -1.91027932       2.92583743
O        6.05920043       6.50770151       4.26457609      -2.10206067      -0.29499197      -0.97004827
O        3.16592382       2.95012145      10.01222378      -0.98512376      -0.29194646       1.70052207
O        6.21026715       8.55043839       9.62355855      -0.26865712       0.81010707       2.45735158
O        3.82428793       1.22119444       1.08136084       0.48523036       0.93632530      -4.09804796
O        3.07735605       3.32184747       7.43697574      -3.07821455      -0.84994895      -1.26102422
O        7.34388149       8.19429004       0.97659416      -1.66465449      -0.89992647       0.79392121
O       10.00817747      10.27411971       2.94944734      -1.87596401       5.75325208      -2.78173871
O        7.72709733       7.15217771       7.17114125      -1.49626529      -0.95528899       1.43296188
O        2.47101440       5.08687750       2.29222708       4.19894073      -1.86184215      -1.74839453
O        0.64651696       3.33088522       6.90588944       5.06494819      -1.77364793      -3.77668976
O        6.87374521      11.06576406       1.99650859      -0.20296977      -1.29104446      -0.81296441
O       10.94581913       9.14347183       5.51015048      -0.35856072       0.43692440       0.71797273
O       11.07765119       1.33944483       4.15806955      -2.17098862       2.90904265      -2.79309787
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.89284196 stress="0.05393622574947513 -0.006287081798116823 0.006870751805442898 -0.006287081798116823 0.10428142564368145 -0.0010661040660717648 0.006870751805442898 -0.0010661040660717648 0.06717092843126327" free_energy=-2695.89284196 pbc="T T T" config_type=melt 
Hf      10.10245689       8.94879760       4.04402076       3.81810127      -1.19605864      -0.29050245
Hf       7.87187638      10.90891149       2.75247911       2.74005569       1.52614790      -4.30734309
Hf       7.42262433       3.19544115       0.21144516       0.14235304      -3.93096076      -1.07863768
Hf       7.81804153      10.61348691      10.31597436      -4.61059667      -1.43941642      -2.22578198
Hf       5.05111393       1.22422887       1.22292597      -1.30270585       0.30182897      -7.42405022
Hf       7.83567506       4.86338004       7.66531247      -3.59503778       0.93202672      -1.00031500
Hf       1.95984032       9.15801906       1.57440000      -3.11377526      -0.00342486      -8.85531253
Hf       4.91137852       9.06346885       8.74420825      -0.67574914      -2.67736980      -0.06538197
Hf       5.84913169       5.02967022       2.37525393      -0.30904659      -0.17163932       2.17462934
Hf      10.15198740       3.59597741       9.52494303       2.90412188      -3.99642998      -1.59237340
Hf       5.49525524       8.71397627       1.48200162      -0.69242444       1.66570435      -4.70290983
Hf       0.10127918       0.80439407       5.07327806       0.55662053       0.40056783      -0.91758958
Hf       0.86856624       5.78064963       4.67923695       0.11569105       1.33053867      -0.53384136
Hf      10.02673737       7.28148639       7.46563481       2.12219848       3.34676899      -0.27698296
Hf       1.07351236       1.56129828       1.44873666      -1.88114422       0.62380376      -1.29848434
Hf      10.21889843       5.06981910       2.12188703       0.71693550      -1.06091734      -0.59534670
Hf       9.45749785       3.27659419       5.20884986      -2.88419581       0.21875407       0.20896116
Hf       8.08478294       6.40146410      10.56573068       0.70442752       1.89139108       0.19480820
Hf       3.30393681      10.58476264       3.97391625      -0.87557461      -1.93672338       1.48696886
Hf       4.93196151       5.61509054       5.54191017      -1.65439526      -3.38565525       5.38627209
Hf       3.03507888       2.88631983       3.50728046       1.85510561       1.80840347       0.71924278
Hf       3.34395907       5.29756503       0.44412455      -0.73060443       0.37155685       2.36435816
Hf       1.90650896       3.78933530       7.14484017       0.34233854       0.02394726       1.19719249
Hf      10.76764737      10.71649995       9.52753949       1.54603884      -0.93346496       0.11625307
Hf       2.72128845       7.86010388       6.23904362       0.54894324       2.09874045       0.37409832
Hf       0.40744106       7.04686188      10.21371039       1.86567952       1.71514525      -1.00136576
Hf       5.64715191       2.07991454       5.34570912       0.20275555      -0.52208135      -0.97281595
Hf       8.39400990      10.90442855       6.36850570      -0.35618181      -0.74828401       4.73081643
Hf       4.70179995       5.55477519       8.98686251       1.14642559       1.14491188      -0.89352066
Hf       6.62718315       8.39170301       4.86706103      -4.61412900      -2.38483217       3.96265196
Hf       5.64079182       1.82740957       8.65621362       2.30254535      -1.25284223       1.31929293
Hf       3.05794777       0.22251112       7.42385159      -2.41400602      -1.10316179       2.90060790
O        7.82473384       8.87044962       6.65759085      -2.03386073       2.68261494       0.22271508
O        1.33177451       9.12267224       3.20516012      -1.63592284       1.02757766       3.68713643
O        9.25136146       3.71195334       7.62312694       2.59511466      -2.09575337       0.62009675
O        2.97609020       5.75014596       5.26157764      -4.43689649       1.21065639      -0.23489225
O        0.99087493       6.95463078       8.14595245      -2.53589020       0.13683989       0.53091493
O        4.08315998       3.95033892      10.22050101       0.31810681       4.38431812       0.20419819
O        4.07261396       1.00821879      10.59605342       1.19329931       0.81078894       3.58031260
O        8.26965268       1.72125814       1.29383244      -1.92843723      -0.13235046       0.77006422
O        5.03231478       3.83058837       3.98381226       0.98763329       1.19465109       1.00887367
O        8.74300065       4.93769226       3.37968732       2.40277518      -1.37428253      -0.35350835
O        1.99299854       6.73345277       0.30133349      -0.20388642      -1.92445534       0.87532721
O        1.33727566      10.94650923       0.65029903      -0.12566634      -0.21864062       0.92517784
O        9.36545457      10.25670699      11.08728896       3.56709453       0.69632172       1.18422345
O        1.90918207       0.77391651       3.13497386      -0.99771240       0.54031508       2.71542763
O        8.49396386      10.93845659       8.45310966       0.36148264       1.17568807       0.69284198
O        3.58064355       2.64016607       5.56190414       1.32011495       0.19780382      -1.19919091
O        5.75836099       3.42245233       1.27557145      -1.19274394      -2.29942243       0.26457577
O       10.05902677       9.09394486       8.54888291       1.23729659      -2.75864293      -0.62703277
O        0.00501388       3.38026057       1.09092653      -0.17539080       0.45796518       0.77815973
O        3.51719870       5.19108259       7.69256134      -5.13354619      -1.82177700      -3.00962842
O        1.39721803       2.05050750       5.68347241      -0.47176958       1.30301964       1.56955436
O        6.43799342       1.24184674      10.38743253       1.85557959       2.02646298       0.75381782
O        7.36618235       5.16966699       1.04417708      -1.14872710       2.38564335      -0.19987535
O        9.99228435       6.17465330       0.41573650       1.28995661       2.53617383       0.11851474
O        8.93942318       4.27099494      10.85367833       0.67136490      -0.38285836      -1.24035680
O        3.08203315       9.21139851       7.72977321       1.93226106      -0.44722333      -0.49727174
O        5.35562147       9.49156221      10.52461157      -1.38838065      -2.44152285       0.30779909
O        5.56547927       4.26285645       7.06185264       2.89825822       0.75283615      -1.35933758
O        8.98161449       5.95813284       6.37503284      -0.24556701       0.56392275       0.07667581
O        3.79552679       4.95148130       2.34510825      -1.20013251      -0.88701981      -1.84508721
O        9.51512198       6.13718697       8.88953101      -1.11551912      -0.55623433       2.49211921
O        6.54716429      10.62337415       0.86604553      -0.09584886       0.54383489       6.32606586
O        3.76527636       9.62406304       1.85730500       2.45103711       1.51252490       1.74380544
O        1.31191172      10.99806640       8.44435482       1.33799845       1.29352822      -0.69349259
O        7.45581454       2.82133337       4.96805109       1.24049480       0.91855397       1.07615032
O        6.72153687       0.89538204       6.80210055      -1.70859035       2.61364159       0.05273554
O        4.01821285       8.23024754       4.34983764      -0.48871552       1.30925176       2.17227696
O        5.01902046      10.94568573       8.29177915      -1.12788782      -0.33913537      -0.86289053
O        0.89866949       7.89415836       5.57761676      -0.13340602      -2.18328372      -0.14555045
O       10.79463878       7.03419557       3.30766178       0.10511419      -1.94345076       0.88852049
O       10.06783637       2.25070310       3.74283022       1.94365316      -0.99473170       2.08926105
O        6.82343873       5.85943646       9.13997089      -0.69210915       0.21319571       0.56302552
O        2.26803396      10.47125467       5.84887744       0.59511021       0.49240554      -4.08930360
O        0.85236400       8.83650122      10.77856227      -1.42995048      -1.24397908      -0.23104332
O        8.37334660       8.35989700       4.67821341       6.77911171      -0.29536891      -4.09797213
O       10.71335279       1.67526521       9.87855212      -1.48775604       0.61948548      -0.40098902
O        4.46324387       1.56493917       3.12288157       0.45589521      -0.57854912       0.43072706
O        4.93221265      11.05825813       4.70462334       1.19935507       0.00686912       1.93621602
O        7.59911609       0.24493350       4.53819376      -0.05660710      -1.10528865      -0.66781032
O        5.02141332       6.81878185       1.47038796       0.64579234      -1.05587129      -1.11267580
O        0.16381745       4.44184093       6.19208036       2.66096646       0.96242825      -1.99272719
O        6.44839760       6.18295563       4.79981134       3.00552684       3.42440529      -4.18624097
O        7.21285438       3.30671932       8.96404327      -1.19117282      -0.73251890       1.69628552
O        3.57220782       7.37326409       9.38804978       3.83618975      -2.80871543       0.59947246
O        2.80799818       2.27520245       1.53571840       0.67641636       2.16894403      -0.59427072
O        3.91915226       2.08964972       7.97115101      -3.06284748       0.20450235      -1.27320413
O        6.87421183       8.82604706       2.81763995       0.22780854       1.69512430       1.21278155
O        9.94120480      10.65276997       2.87983744      -2.45477422      -2.11294065       1.44415943
O        5.35906254       7.30553622       6.90960064      -1.78224610      -0.01389470      -0.58298708
O        1.18668300       4.56839675       3.19500164      -0.73915840       0.41647005       1.40091186
O        0.87119847       4.17557846       9.09496785       1.01216389      -0.31949471      -2.30042491
O        7.61409774       8.35901096      10.21539472       0.54980637      -1.80043719       1.42444224
O       10.38002901      10.12878984       5.67907899      -1.08365431      -0.52966635      -1.55270115
O       10.03515132       1.46400299       6.46698470      -1.76877490       0.26176959      -2.18849682
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.72363604 stress="0.027629250904870027 0.010181820729511423 -0.0024513340470783632 0.010181820729511423 0.04482137035187975 -0.015318662119626408 -0.0024513340470783632 -0.015318662119626408 0.04200894484179456" free_energy=-2693.72363604 pbc="T T T" config_type=melt 
Hf       1.13188869       8.43686255       4.31667353       2.18779463      -0.62716964      -7.84703128
Hf       8.73419061       0.22320756       3.75458073      -1.06292274       1.11603049      -0.12607268
Hf       9.50093274       2.40190955       1.50922517       5.79584834      -0.58877066       1.01313261
Hf       6.60579864      11.10706000       0.40674540      -3.30381802       2.79541986       2.34582034
Hf       3.68761316       9.09151134       1.93347193      -0.66781949       2.23338334      -1.49282950
Hf       6.53724672       4.47892173       6.75702232       0.81384380       8.99560548      -3.00458002
Hf      10.02446913       8.92238245       2.08176181       1.77789507      -0.95097014       0.23223860
Hf       7.38257497       4.72038528       0.33405220      -0.46252976      -1.09402309       1.88948606
Hf       6.86893082       7.87224715       1.69456474       2.19796764       0.56075055      -2.72979141
Hf       5.85730718       2.09327895       8.80398945      -0.11317183      -1.48175890       4.80707595
Hf       7.44398662       7.44410080       4.88540089       0.54184663      -0.20808325       2.01083826
Hf      10.67892832       1.10135903      10.12728279       4.45721734       0.68439130       0.78122711
Hf       1.92748305       4.37384438       3.99645669      -8.49326176      -2.64553587      -0.25541555
Hf       9.01802363      10.51410098       6.87759948      -3.00290945      -0.01829892       0.65539857
Hf       1.47774549       0.36509424       2.25605786      -2.60651582      -0.97971787      -0.90010668
Hf       1.35236316       4.70851470       0.68201385      -1.17642217      -3.22002436      -5.77018439
Hf       9.79025781       3.41118754       5.57739550      -0.00855492      -1.58444666      -1.86082225
Hf       8.78958283       7.44843535       7.84694418      -1.70938521      -5.23144067      -3.09344762
Hf       3.38195822       1.34377904       4.72687544      -2.65467662      -4.45824848       2.96806240
Hf       4.34703880       6.48278330       3.65340062       2.72400259      -1.44965275       2.28363862
Hf       3.97058458       2.43734079       1.46145573      -1.97396538       0.44670457      -1.61398644
Hf       1.21506560       7.84554598      10.21852822       5.87588503      -2.32855359      -0.75008233
Hf       1.14052846       6.87610842       6.89314094       1.29697825      -3.99828093       2.40392217
Hf       1.33349204      10.60925655       7.16765330       0.88991705      -0.98866672      -2.28502751
Hf       5.96207041       8.03484701       9.43907524      -4.33191396      -1.13847221      -3.23058189
Hf       4.34715098       5.13503437       9.75188755      -2.50431232       3.34204222       1.69507525
Hf       6.51003917       2.95345289       3.59955599       0.32633894       0.64778242      -1.26238825
Hf       5.87990771      10.24948941       6.93182997      -2.02100362      -0.17432193      -0.51436213
Hf       1.96510833       3.30438444       8.37191431       5.23352067       1.56315872       1.76633634
Hf       8.99850561       9.12938388      10.06809984       2.90898602      -3.78771603       4.46143285
Hf       3.26854100      10.76740868       9.58485185       1.81502032      -1.75586299       5.13204179
Hf       9.98744497       4.58624933       8.89378714       2.64446749      -1.39821750      -0.98433666
O        2.05796211       6.18413591       5.24851457      -3.62961128       4.23492618      -0.56303552
O       11.03510833       8.79555260      11.04367601      -5.14547666       3.34320410       2.06250275
O        7.69622911       3.87197495       5.19528518      -1.27897211      -1.97847163      -3.04794143
O        1.50992227       8.64901992       8.48737940       0.39603162       1.66368699      -1.48901006
O        3.12058001       6.68864056      10.14268174       1.35735513      -1.95194560       0.01479770
O        7.01063635       2.61737859      10.59368643      -1.63231024       0.22150311      -2.46176822
O        1.41315724       9.34937118       2.09422619       0.96569472      -1.19307365       1.21492984
O        9.94971295       1.82395651       3.63851505      -1.55987695       1.23733802      -0.90858321
O        3.46027432       4.74040846       4.64867230       9.27931923       1.65145827      -1.21261218
O        3.21773646      10.82157997       3.07114046       1.36956754       0.47459404      -2.01238263
O        0.34842327       6.10702585      10.22269638      -0.52955903      -2.40970373      -0.01055037
O        9.25374422      10.96952719      10.02933305      -1.83871858       1.80798082       0.87054354
O        1.95125830       0.15749402      11.06841206      -0.27034150       1.83077893      -1.26177498
O        5.20944766       0.18963258       9.32960847       1.22477224       2.11812594      -1.72185352
O        9.07414205       0.96662950       5.82397034       0.94675637      -0.37612180      -0.62546123
O        6.29418504       7.87323715       3.44541785      -1.75457088       0.39231263       6.36489972
O        0.11542133       4.53082512       4.93372403      -1.88420728      -1.06996498       0.46273216
O        0.30446633       3.10304233       7.90463096      -5.29181404      -0.63794009      -1.45595233
O       11.05884149       1.03556940       1.03572657      -2.60289302       0.74669053      -2.73904878
O        1.16219121       8.73631823       6.08762990      -0.61338730       2.80047801       2.84437090
O        2.01054778       2.47984433       2.25896722       1.19681833      -0.48413118       1.32632167
O        6.56558123       9.26734399      10.95661018       2.08770002      -1.12239238      -2.70462752
O        6.86466003       8.77424186       7.73042877       2.25925098      -4.35805609       1.09825952
O        8.81673129       7.74041442       0.64657228       0.60820804       3.65864088       2.40002084
O        8.42527299       5.04537707       9.76619221      -0.36169218       0.21447210       0.96416721
O        4.50549727       9.01702074       8.24797872       1.01926093       1.33659704       0.64945973
O        4.94710033       7.23597508       1.88464995      -3.56053373      -0.08913129      -1.89828209
O        4.15133381       3.24573697       8.72409477       2.41210843      -0.11991415       0.32135375
O        9.08659799       4.10942929       7.16706428       0.14197728      -1.52523784       2.54503681
O        7.41024770       6.07000025       2.15031051       0.34666393      -1.99807278      -1.43380258
O        2.16483931       5.47810532       7.70798173       0.07313533      -2.41967636       2.01369542
O        5.44314637       3.55315176       1.58460725       3.78084170       1.63707673       1.20972015
O        5.70149382       6.05886443       5.28012176       0.28274090       1.11807561      -1.77166652
O        2.61798939       0.70482510       8.05940345      -2.24024696       0.22396919      -1.17625156
O        1.71932234       0.18254207       4.83487159      -1.71239828      -1.06027011       2.10077111
O        2.15880922       2.80291366       5.46777612       1.28972298      -0.63584488      -0.73195686
O        9.87209784       2.82351420      10.04750830      -0.14401667      -1.08831957       1.29176056
O       10.77739011       0.03891607       7.96501684       0.86585423       0.41501895      -0.77134106
O       10.50650097       7.86985361       3.67783688       0.63962845       0.05662633      -0.20396898
O        7.34201511      10.01445748       5.39578479      -0.16878368      -0.28709492       1.36938230
O        4.69297324       0.87184759       0.44716375       0.76842240       1.23083168       0.38168958
O        5.31338273       6.03751580       8.31921563       1.27041243      -0.82637023      -0.43635635
O       10.72419404      10.69355064       3.00684034      -2.31538902      -2.01959508       0.48569532
O       10.10924428       8.65510877       8.41630355      -1.63770277       1.68870541       1.97248252
O        9.01250848       8.38660516       6.18424831      -0.16492241       0.29060785      -1.25612110
O        8.20505376       0.63684109       1.64987538      -0.61573889      -1.65517526      -0.78320554
O        4.27538725      10.84820305       5.82949505       0.79666085       2.25694679       0.50266154
O        7.87698223       5.83445161       6.41005233       0.51467197       5.60464736       0.73856697
O        6.83419724       1.19484416       3.98125057       1.14586535      -0.17528817      -0.16830875
O        8.25470213       9.18697092       3.05511650       1.52012307       0.19395614      -1.39295613
O        1.07076339       5.83782914       1.95666894       1.89088309       4.46254764       6.37689293
O        6.33605190       5.95069778      10.57848974      -4.08265397       0.34854870       1.03046237
O        4.37365877       2.33841171       3.48245356       2.49575140       1.10711429      -0.88689221
O        3.12754235       7.89938628       3.67120321      -0.55286782       2.00960358      -0.51969619
O        6.62802286       2.75148011       7.21001300      -0.45514722      -4.59459754       1.41770993
O        1.79455336       3.09583841      10.38993624      -2.03018412      -1.09560045      -5.17160411
O       10.91804532       3.80467450       1.54829119      -2.40440952      -1.48933314      -0.82287720
O        7.39253963      11.04834100       7.96185290       1.50419290       2.02000223      -0.55078877
O        7.80889492       7.57942869       9.77636347       1.70369615      -0.13486087      -4.86869294
O        8.02610793       3.04063513       2.33574983      -3.90360876       3.50187515       0.76238040
O        3.28638835       4.25427765       0.42514268       3.03362693       0.30672650       1.13819714
O        5.54221662       9.98991570       1.64114309      -0.65122371      -0.82496332       1.97087669
O       10.52200722       6.10138907       7.57178025      -0.79428957       1.86405052       0.36487928
O        3.13997851       9.29090166      10.87899685       1.24548651      -2.72560699       2.06747027
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.21060307 stress="0.04789353483493298 0.017234940094314977 -0.01856651871199243 0.017234940094314977 0.04262148775826152 -0.008488390851196723 -0.01856651871199243 -0.008488390851196723 0.03439477878068411" free_energy=-2693.21060307 pbc="T T T" config_type=melt 
Hf       1.24116908       8.32903478       4.26654066      -2.32485873      11.29112336      -3.78048278
Hf       8.61045939       0.28167886       3.61615654       0.15405518      -1.17777337       0.56858025
Hf       9.61751901       2.63798036       1.51788382      -2.79999336      -0.14559072       3.02435773
Hf       6.52996838      11.06725956       0.52211908      -0.51807089       0.70273564       1.02886781
Hf       3.75265437       9.08177227       1.67385113      -2.38659233      -1.25679320       3.39741108
Hf       6.47645053       4.59191699       6.73655106       2.89927017       1.71264163       0.24138333
Hf      10.15431096       8.85600258       2.11061592       0.04238011       0.00599392       4.09497571
Hf       7.30892475       4.74145233       0.50448044      -2.80792203      -1.97153809       0.58503676
Hf       7.01233289       7.80844297       1.71087961      -3.85670813       2.33445438       1.00856022
Hf       5.95015374       2.21769305       8.99083163      -2.19788475      -0.51203740      -6.16336495
Hf       7.41759568       7.59351675       4.99996562      -0.12668203       2.20658540       1.53895730
Hf      10.74169029       1.08272750      10.15657853      -0.53443947      -1.85158511      -3.73889299
Hf       1.73074418       4.26959674       3.97683560       0.27050261       1.76387436       1.41060576
Hf       9.02078582      10.52372442       6.89171386      -1.33483303       0.00758824       0.63938137
Hf       1.47166908       0.24671435       2.17123372      -1.59814502      -0.58819015      -1.14863894
Hf       1.34394210       4.73292686       0.63928205       0.17219946       0.91127931       3.83310351
Hf       9.79633144       3.34555731       5.63527589      -1.66397605      -1.35639675       1.79514611
Hf       8.70528529       7.26972877       7.75677694       4.08998012       2.54061525      -1.28070251
Hf       3.36665335       1.17010778       4.73574769      -1.90501129      -1.38815118      -1.99547520
Hf       4.47058274       6.56031055       3.74888541       0.12312821       2.31710004      -3.30659896
Hf       3.84486681       2.53063632       1.38691170       3.49440905       1.07275643       1.44026152
Hf       1.24602612       7.79714020      10.20464610       1.96338693       2.21847213       1.05784625
Hf       1.19956102       6.92823351       6.91061564      -1.69899035      -4.61135677      -0.57142450
Hf       1.21399663      10.57922350       7.14882106       0.63159683       2.27376173      -0.65789239
Hf       5.98674092       8.13547996       9.35955332      -0.60449126      -5.35881265      -3.18004645
Hf       4.45249380       5.06962861       9.84037724       1.10364696       2.41168858       0.27726611
Hf       6.48857392       2.91332500       3.65423490       1.32055347       1.30147618      -4.54984503
Hf       5.81256450      10.35516911       6.81286094       4.72456817      -0.75962229       0.46860218
Hf       1.96430305       3.26169962       8.38915986      -0.03503220      -0.98937661      -4.43366584
Hf       8.93231046       8.95882480      10.09730783       0.43149901       4.61043797       5.60753510
Hf       3.39384069      10.60140962       9.53266300      -0.07918880       0.44434186       1.33394314
Hf      10.00610039       4.57583571       8.95199253      -3.05193370      -2.81859491      -0.31579263
O        1.41618001       6.82710928       4.95676365       3.25574004     -11.23824777       7.74643922
O       10.70152786       8.95684279       0.10638214       3.53659313      -1.56631721      -2.08420537
O        7.85083176       3.69854672       4.71518902       1.15189393       0.85709034       4.51976966
O        1.76527506       9.08631908       8.78946420      -0.60048532      -0.64399720      -0.07982421
O        3.57946650       6.76888312      10.09026953      -3.78536560      -0.49565187      -2.34046969
O        6.70161366       3.06747580      10.29771592       2.84574390       3.00652828       3.23160370
O        1.05645296       9.38556261       2.47178759       2.46230718       0.80150319      -2.56589227
O        9.71577998       2.03888006       3.37244919       0.28212363       0.72782400      -0.07026557
O        4.15244799       4.80117821       4.33473281      -3.19431318      -1.36099740       0.15285287
O        3.38034599       0.02420411       2.81608413      -2.72348215       1.99198604       1.12617537
O        0.31421918       5.88605210      10.24277710       2.67593757       0.46182035       1.15673972
O        8.89655210      11.05628501      10.37789261       0.47686441      -1.74207652      -0.74807208
O        2.32099511       0.39910085       0.28953056      -0.14375531      -1.35999226       0.77751372
O        5.03735609       0.64174423       9.41055735      -1.48087987      -4.51980705       0.77290741
O        9.41492733       1.14596931       5.90642294      -0.00056956      -0.92425082      -0.90919292
O        5.71248869       8.11468170       3.84545373       4.27107175       0.54454094       0.32210111
O        0.13934143       4.71155624       5.25989943      -2.15742254      -2.09185499      -1.47294984
O       11.09075046       3.15215166       7.90066196       3.07049547       1.51660969      -1.06985260
O       10.85938531       1.19856513       0.90169603       1.49578299      -0.34582312       3.07832863
O        0.77171358       8.86780918       6.42060669       0.78306011      -2.61195534      -1.34521720
O        1.88762895       2.97469055       2.36155318       0.84190564      -0.14003776      -0.84677966
O        6.71801150       9.05355184      10.88005916       0.03746014       1.40691834       0.15219627
O        7.06033348       8.27436265       7.51484677      -4.20640794       3.09826822      -0.74385262
O        8.74614405       8.01434021       1.01490311       0.19175475      -2.35232547      -2.80084609
O        8.29855333       5.23253804       9.96688853       3.36722966      -1.60680872      -0.47218106
O        4.79724009       9.24743278       8.13399268      -1.06734419       0.81967178       1.85253274
O        4.37195645       7.32670113       1.63534769       1.77367826      -1.41849724       1.18746515
O        4.12417346       3.43034824       8.61136142       0.76100332      -0.86218260       0.02272726
O        8.75707927       3.70314374       7.56023212       0.01914290       2.46905811      -2.39141251
O        6.92481144       5.93752897       1.96364982       0.49795925       4.22857227       2.29009075
O        2.02773346       4.89359625       7.07730168      -0.08439020       3.39910159       2.30582750
O        5.78203672       3.70454915       1.30810710      -2.51462359      -1.88620607       2.50135770
O        6.08844607       6.09023447       5.00195984       0.64930685      -0.95468522       1.72590064
O        2.80355289       0.47936574       7.91735537      -1.33777274      -0.60815438       0.58262266
O        1.67151324      11.00381303       5.06354087       0.74345559       0.63447312       0.94055338
O        1.76400926       2.76482575       5.14671979       2.76925854      -2.50639336      -0.02065401
O        9.90531893       2.64459558       9.78849451      -1.46194978       1.82760798       2.96894485
O       10.86356691       0.32826625       8.14462156       0.91482029      -1.36096733      -1.06549791
O       10.58033524       7.55570097       3.89971122      -1.15264023       2.66069820      -3.68824960
O        7.50650312       9.97129860       5.51459454      -2.09590690       1.06639274       0.15678115
O        5.04770007       1.23695905       0.68001008       0.33604847      -0.77763441      -0.02812423
O        6.03653769       5.90906350       8.16916645      -2.78824443      -2.36836456       0.54151317
O       10.29501727      10.67483669       3.01678590       2.50744726      -0.36231721      -1.17059287
O        9.83005026       9.02185812       8.50047501       0.64805277       0.04699752      -1.75213915
O        9.18770767       8.51173913       6.07548653      -0.53269004      -1.50048934       0.72385008
O        7.99307356       0.65928702       1.45225248       0.31782609       1.31617202       2.11851969
O        4.39487522      10.94520533       5.69756014       0.06391588       1.44908296      -0.12214231
O        7.85090774       6.14238867       6.67702834      -0.88027823      -3.97658159      -5.43979983
O        6.91760452       1.07292944       3.90159147      -2.05118078       2.03659598       0.21139178
O        8.28554480       9.35745614       2.77302411      -1.83135267      -0.77073295       1.73254770
O        1.42596040       5.91458765       2.46420990       1.00240333      -3.02857550      -3.17102675
O        5.58507127       6.01108477      11.01771149       3.92927717      -0.01516992      -1.02212475
O        4.55188229       2.42409623       3.45525300      -2.29659303      -1.42059058       0.47903855
O        3.12739206       8.09149903       3.58686836      -0.15642163       0.35678703       0.80633621
O        6.50357200       2.42625595       7.11075392      -1.48235724       2.61252347      -0.53369318
O        1.69218499       2.37691370      10.00069909      -1.65624945       1.00903210       1.21948981
O       10.76824684       4.11925011       1.26608140       0.70819507       0.29865390      -0.96375275
O        7.44982133      10.99784126       8.01617559      -1.01017949      -0.19135684      -1.27026681
O        7.89818024       7.41287582       9.48766485      -1.01157588       0.93611699       2.13598883
O        8.09942559       3.98002809       2.41577757       1.13635727      -3.16308534      -3.68059394
O        3.47367350       4.09292860       0.19425081      -2.75402566       0.31903653       0.19621740
O        5.39316867       9.88152512       1.78521882       4.21495370       1.27098942      -1.52616735
O       10.54371395       6.34912641       7.90207715       2.36413163       0.10089583      -0.93899251
O        3.19084392       8.94054847      10.91778652      -1.54116315       1.55947175      -1.63049110
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.07695004 stress="0.0728931946539611 0.0003095170866694999 -0.013173609685716868 0.0003095170866694999 0.036285159872681126 0.001127263627837853 -0.013173609685716868 0.001127263627837853 0.07288987223623829" free_energy=-2692.07695004 pbc="T T T" config_type=melt 
Hf       1.71674765       8.48079039       4.34251665      -0.71284453       0.29703751       0.65875495
Hf       8.16421145       0.32127415       3.41325452       0.87054181      -0.49723649       0.87366585
Hf       9.54192878       3.06278271       2.17997713      -0.42556116      -1.28383728      -4.57096190
Hf       6.60538711       0.33492624       0.38894625       0.60863862       2.39899460      -1.57324955
Hf       3.84062490       9.04747021       1.72543185       1.72914122      -1.36926910       1.12226515
Hf       6.78148679       5.04403419       6.35931322      -0.90977568      -1.91663154       1.17085556
Hf      10.37583808       8.44080934       2.09594150      -2.81652352       1.23577694       2.03671438
Hf       7.00850562       5.38302740       1.02875602      -0.33714971      -3.26345846      -0.89954338
Hf       6.94510219       8.67168155       1.76876622       3.35492097      -2.76253103       1.74548433
Hf       5.75153628       2.37942997       8.80443052       0.82244023       0.23034054       0.23591369
Hf       7.42841317       8.61801853       5.45018679      -0.69527323      -0.72416608      -3.56523084
Hf      10.25113697       1.05498201       9.73777051       1.09446081       1.81719062       3.36635117
Hf       1.18411508       4.33427041       4.20484999       5.46469106      -0.97072815      -2.30536556
Hf       8.89415491      10.60139396       7.34628191      -0.80895595      -0.36245680      -2.45799992
Hf       0.99638520      10.68746990       1.30441700      -0.46559166       3.23326105      -0.53163577
Hf       1.52385049       5.03562900       1.24611754       4.64875631      -0.42374359      -2.10009130
Hf       9.26228724       2.33362798       5.46052999      -0.52511049       0.01230747      -0.22714720
Hf       9.47539463       6.60243677       7.27553516       0.51880100       1.60494549       3.63191108
Hf       2.99563776       1.02928607       4.58689200       1.62233483      -3.77803316      -1.29820174
Hf       5.20320597       6.58720354       3.54285543      -2.85545178       9.15588457      -5.20416245
Hf       3.69371356       2.61459830       2.01764451       0.37935022       2.35172343      -3.54109047
Hf       2.29709022       7.87758691      10.08192054      -2.49396880       0.41189441       1.13313476
Hf       1.95580523       6.18609514       7.24197641      -2.21643110       3.57785136       3.58806904
Hf       0.91643265      10.23144256       7.07136567      -1.03431221      -2.39673714      -1.23307920
Hf       5.95959591       7.62537707       8.58362149      -0.09122854       3.61618675       0.18182512
Hf       4.46875713       5.13624574       9.65199957      -1.77859541      -1.78620015       2.51278740
Hf       6.19333982       3.21159585       3.64017761      -1.66141185      -1.27982378      -1.33316242
Hf       5.81421417       0.07631921       6.70488356       0.60629035      -2.93736696      -2.77708038
Hf       2.26989023       2.21030130       7.77257654      -0.12998975       6.18552073       1.56009482
Hf       8.70385788       8.88982636      10.41256800       1.27451018      -1.14861844      -0.63864415
Hf       3.35308945      10.74502240       9.33348895       1.12449855      -1.71755624       2.21956991
Hf       9.80770152       3.82325350       9.49570405      -3.36683546       3.17436932      -1.23391647
O        1.68392075       5.35225393       5.67789395      -0.23061027      -1.07378300      -1.58823136
O       10.96353730       9.01370696       0.24319597       1.52630597       1.54000497       0.66047965
O        7.56550158       3.54941357       4.87474912       2.35644910       1.27413645       3.85641238
O        1.81925642       9.27932465       8.59985994       0.20650909      -1.85684004       3.34728868
O        3.02657206       6.68318816       8.83626074       1.29013304      -0.43844692       0.85305604
O        5.60807078       3.88013811      10.57282764       1.56776583      -1.70849235      -3.28331610
O        1.88070750       8.96124876       2.07051524      -0.01793996      -0.23744728      -0.41239472
O        9.76812967       1.71008032       3.53362664      -0.95087621      -0.47970304      -0.32518210
O        5.43991812       5.06746378       4.23460147       2.49531526      -8.54518679       8.30215311
O        2.61582367       0.44355674       2.59953279       0.75923910       0.94386682       1.02489088
O        1.19070099       6.49071298       0.06050129       1.15065124       3.58956069      -1.73301666
O        8.63935205      10.08014836       0.83059074      -3.09468192       1.74517075       3.97799812
O        2.13741827       0.44901757      10.82727617      -0.19295700      -2.19723400       0.70989887
O        5.82793302       0.53461912       9.53461990       1.90340363       0.50240024       2.78077879
O        9.58214275       0.10624407       5.42505898      -2.28768624       2.74395938       0.60481942
O        5.85090432       8.51829027       4.13144703       2.50248224      -2.57242473      -0.54336873
O       10.54042327       3.87356253       4.35404012      -2.82167614      -0.46018551      -0.38171851
O        9.61247526       2.91500333       7.11592130       1.71151898       0.25778194       0.73831225
O       10.43963160       1.38869366       0.63475935       0.42272691      -1.48529460      -0.37561629
O        1.50223807       8.15088746       6.41888071       0.52912609      -1.26304034      -1.69435016
O        1.86011084       3.16867657       2.07572783       0.76170018      -0.88995769       2.56344111
O        6.76578094       9.08539884      10.48467706       0.63885833      -0.53447060       0.79781620
O        7.20513086       9.16367672       7.38326640      -1.09738838       0.82121069       0.28761965
O        8.80545884       7.55313805       1.01340339      -1.14341575       0.53294437      -0.27160790
O        8.66354905       4.35171468      10.94829785      -1.44909770       1.79575898       2.35734007
O        4.67195428       9.63765627       8.40816216       0.63614260       0.42571559      -1.38422202
O        4.87250232       7.33027360       1.65295835       1.12558142       2.87782274       0.05382816
O        3.89968945       1.43930459       8.82509215       0.41262198       3.36627278      -2.59038185
O        8.64950098       4.90175930       8.02809205      -1.10168942       2.46454003      -2.53461306
O        7.34681373       6.21505621       2.72474251      -2.73750074       2.38330846      -1.35186208
O        3.23836977       3.92726532       8.08459079      -0.40415328       1.08735941       0.75651562
O        4.67686319       4.71472906       1.92626012       3.15031274      -1.96230029       1.80057761
O        4.97000721       7.38080789       7.01481195       0.47402393       0.85618514      -1.87200104
O        2.01503683       0.36617955       8.07637820      -0.72966631      -0.53866991      -1.54557967
O        1.71161737      10.71527236       5.32977302      -0.25251759      -1.24383150      -0.13520067
O        2.10798180       2.50040411       5.85603171      -0.35316302      -1.26136839      -0.81088810
O        8.67651859       2.19531299       9.52045897       1.58507146      -0.37286441       0.29839623
O       10.61538183       0.52588793       7.64210536       1.29107741      -1.53054273       1.27681140
O       10.87696508       7.79439223       3.99443259       2.95349289       0.07224386      -2.13940098
O        7.08335299      10.52162080       5.13801037       1.04363823      -0.03062442       3.42673444
O        5.35132924       1.61487044       1.05469322      -1.31698890       0.12503255       0.70168749
O        5.81703311       5.60367503       8.02880903       2.06566743      -2.85893320      -0.72382006
O       10.99627456      10.40339363       2.86996297      -0.88911017      -1.84470519      -1.54591554
O        9.02835628      10.69266760       9.41174628      -0.62602906      -2.44377166      -0.87196520
O        9.66233200       8.82494431       6.62135221       0.13648258       0.94132276       1.48957218
O        7.91229184       1.64048020       1.82480833       0.30248917      -3.64167325      -0.27991121
O        4.58973971      10.63058840       4.85871583      -2.73340307       4.53589756       2.96995670
O        8.32759471       6.78269727       5.52210392      -1.60876412      -2.53335223       2.59865832
O        6.47748907       1.25048452       4.09849840       1.36652800       2.19634213      -1.42677872
O        8.31963293       8.99854849       3.37144686      -0.40098315       1.62581788      -1.58753362
O        2.36168947       5.70831620       2.99240062      -3.77277869      -1.22824033       0.83105062
O        5.60119709       6.62721658      10.39081517       0.28402268      -0.46176489      -0.89480566
O        3.85841127       2.79270552       3.95608911       1.22626027      -1.35570870      -0.75891066
O        3.55364349       7.95284315       3.86935472      -2.24830241       0.22015259      -0.31353106
O        5.64251402       2.94315856       6.79377822       0.40894545       0.93484673       1.63278386
O        0.32878563       2.86525166       9.73370020       0.93450916      -1.69593520      -2.62407615
O       11.06489290       4.02754772       1.03597316      -4.13767127       0.02858039       1.91236708
O        7.21249528       1.18461225       7.54630601      -0.02917135      -2.11187109      -1.48018238
O        8.85319696       7.47092548       9.04636891      -0.71504969      -0.62807426      -2.31337454
O        7.47450473       3.79879725       2.33215814       1.48504765       1.88627859      -1.64334273
O        3.26917201       4.51917702       0.09172982      -2.35751430       0.71365051      -1.10148831
O        5.62997833      10.14609260       1.48898917      -0.26997941      -0.82294619       1.50962063
O        0.08586124       6.19501526       8.27080718       2.24318270      -0.55357171      -2.80735964
O        3.94739580       8.96449612      10.80046938      -3.77088253      -0.30979891       0.67824741
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.9011446 stress="0.028315468052047613 0.014181612173728209 -0.009779533465028578 0.014181612173728209 0.0001631339308081358 -0.006283486489132023 -0.009779533465028578 -0.006283486489132023 0.032873456213398766" free_energy=-2700.9011446 pbc="T T T" config_type=melt 
Hf       1.63114221       8.55926710       4.38730176       1.76750328      -1.88793548      -2.07173186
Hf       8.15938739       0.20616204       3.45062755       2.08110464       1.32034419       0.23767669
Hf       9.40365855       3.01559030       2.24651528      -0.56869423       0.47425771      -0.75801320
Hf       6.60909154       0.41451247       0.27971340       1.45787221       2.11904115       7.45208678
Hf       3.99523399       9.12208366       1.81611969      -3.60367231      -0.00082858       3.27397424
Hf       6.78912301       4.98158078       6.49094723       0.24513681      -2.34992503      -2.86116336
Hf      10.34416824       8.41493334       2.20928375       0.03816117       2.33447496       0.38437956
Hf       7.13201025       5.41464469       0.92980506      -1.16444550      -0.78500560       1.72314146
Hf       7.02172530       8.79260593       1.73612960      -2.16969860      -4.98832429       4.67027481
Hf       5.71829419       2.37230969       8.72125461       2.15723594      -0.08299993      -4.83956541
Hf       7.52751575       8.77167216       5.45842747      -1.68548196      -3.78982022      -4.24032064
Hf      10.12400256       1.11336501       9.68230153       2.86620054      -3.58322242       0.28677863
Hf       1.22606525       4.25676527       4.24581227      -1.44212372      -2.98391020      -0.34239391
Hf       8.82407994      10.57280132       7.37455388      -0.79939767       2.26170948       0.38882104
Hf       0.91621261      10.66318892       1.20789034      -1.08094388       0.94740600      -0.92355974
Hf       1.47531053       5.15657193       1.22746356      -2.67496948      -1.18144442      -0.27277533
Hf       9.25498447       2.28978078       5.35789115       0.03520456       3.45445137       3.14270241
Hf       9.64831214       6.65019699       7.35333199      -1.27895024      -0.32416944      -0.87136853
Hf       2.97067201       1.06795478       4.56154916      -5.47552062       0.82714750      -2.63444491
Hf       5.25939593       6.58270194       3.37753071      -3.17625478      -2.05486009       1.48858880
Hf       3.61656441       2.56976665       2.02894728       0.47462382      -1.84760689      -1.92954169
Hf       2.41836182       7.90485955      10.19308564       1.42213217      -1.22242737      -0.20049993
Hf       2.09600081       6.14722472       7.34469133       3.84267529       3.41629573      -4.17983627
Hf       0.86391014      10.02798983       7.08043097       1.90189413      -4.02829557      -0.69934123
Hf       6.05519399       7.81647605       8.50988286      -4.16144395      -0.33952375      -0.71101265
Hf       4.30133256       5.00025907       9.53352471       3.22154970      -0.61916090       1.83803053
Hf       6.19652409       3.19390578       3.76330069       1.35711528       5.54272821       1.04974700
Hf       5.70868052       0.21996298       6.69333610      -1.82428057       0.50611777       0.97337030
Hf       2.27722021       2.11491981       7.79297804      -3.22893110       6.69160286      -0.83774059
Hf       8.70464839       8.79645397      10.27553635       1.82443262       0.62552614      -1.33412727
Hf       3.39531408      10.83577133       9.30068516       0.72663220      -2.21281839       1.42098347
Hf       9.65787305       3.78129011       9.47603397      -2.24669511       2.34119581      -1.69157370
O        2.09410001       5.03824402       5.76751004      -0.33411643       0.92730978       1.64069952
O       10.80655345       9.04773401       0.30224241      -0.62236885       0.23569886      -0.61933850
O        7.97253633       3.78398421       4.99792241      -1.25454898      -1.25473679       0.64493265
O        1.87248214       9.04949442       8.82679680      -1.56962671       3.17078317      -1.72985725
O        3.27991885       6.57309282       8.95629853      -2.68811628      -0.46550893      -0.06366864
O        6.10392311       3.54720620      10.00900697      -1.00614116       2.84010979       4.03260489
O        1.57384896       8.93314884       2.14716523       0.74784043       1.23174835       0.14761845
O        9.72098491       1.48817044       3.60215890      -0.35283262      -0.31661956      -1.89815457
O        5.37006052       4.66037661       5.06840291       1.17325714       1.95129839      -2.50537358
O        2.94111525       0.53806085       2.53917335      -1.12816701       0.65047313       0.39770112
O        1.39608696       7.05371070       0.37167959      -1.22329684      -2.87373791       1.42877660
O        7.98554619      10.32612062       1.79575607       0.88284902      -0.46678022      -4.99816434
O        2.07149647       0.63430583      10.75691741       1.60010283      -2.38982575      -1.09022096
O        6.02373386       0.57051931       9.73120182      -2.94892687       1.03095302      -3.06093034
O        8.93959490       0.23583832       5.40240713       1.60387803      -0.90153057       3.30917049
O        6.25445068       8.08721102       4.11024679      -0.42183153       1.96649556       1.83331616
O       10.36215300       3.67798516       4.04064700       1.75383118       1.02403096       0.93022287
O        9.83489297       2.57494081       7.28397933      -0.73347823       0.28061768      -0.77788550
O       10.56459662       0.66497356       0.36453010       0.36625029       0.66426893      -0.10934641
O        1.76397771       8.03757987       6.27831480      -0.97950062      -1.17747277       1.79521374
O        1.82449455       3.21814222       2.48489031       0.63034958      -0.37835816       1.23080459
O        6.79578066       9.07782526      10.03676345       0.71937908      -0.37473392       2.99673619
O        7.34541608       9.18802634       7.47251017      -0.28691385       0.33231836      -0.99739527
O        8.31329261       7.70191565       0.77934258       1.45062702      -1.25846220       0.34165258
O        8.77003149       4.58387212       0.20394179       0.19429035       0.31091014      -3.80341105
O        4.70914660       9.52253217       8.54057169      -0.41476838       1.35051871      -0.40315307
O        4.89330357       7.49597720       1.57618196       0.88082223       1.55182925       0.36164035
O        4.01910910       1.40272163       8.21304331       2.14944556      -3.01543778       1.39110932
O        8.51124352       5.11754389       7.96468518       3.46575714      -0.57320250       1.40987695
O        6.99775245       6.49334187       2.67132785       2.76315311       1.03162279      -2.73444720
O        3.85091501       3.58693367       8.22144783      -3.09304669       0.87225024       0.24054189
O        5.13991951       5.07557207       1.95494918       0.36955967      -2.99552585       0.13520854
O        4.77179439       7.23428387       7.08212451       2.84090804       0.69755429       0.89296978
O        2.32616293       0.25634012       7.65035715      -2.50761894      -3.04936583      -0.93110794
O        1.66123213      10.37785229       5.00788563      -1.01558330       1.93658136       1.98554893
O        1.61551045       2.49634692       5.69681627       2.39967086      -1.89034573       1.14052602
O        8.56675559       2.19858334       9.74271141       0.91887091       2.37071047       0.48466691
O       10.71950683       0.11160206       7.87572243      -0.32937923       1.02272656       1.11418197
O       10.95176991       7.76562087       3.92539928       0.34824272      -0.42612394      -0.30611768
O        6.78496440      10.64383119       5.43057980       0.59559933      -2.96429722      -1.96564002
O        5.13369148       1.61945991       1.26263089       1.05535390       0.14816211      -1.51272120
O        5.99424263       5.07568869       8.11041002      -2.04395234       1.30061857       2.03458720
O       10.52188804      10.29639714       2.51880550       0.59097295      -0.50555963       0.59547759
O        8.73687237      10.66861822       9.63168705       1.14871007       0.58130210      -1.36911248
O       10.13677672       8.93356481       7.16016470       0.57176993       0.81474603      -2.16592556
O        7.98712033       1.48842736       1.65237399       0.01181241       1.10129055      -0.81886788
O        4.34692762       0.17121431       5.06643291       3.68816342      -2.12097624       3.52404336
O        8.24036515       6.58471193       5.81583796       0.12892943       2.20464552       1.78055501
O        6.87037523       1.54853356       4.04986547       0.71314174      -1.96815885       0.60358039
O        8.35561399       9.24654663       3.73328064       1.04034442      -1.13932961      -0.13273858
O        1.94946435       5.55583451       3.06285291      -0.00177838       1.99216610      -0.21278762
O        5.41049786       6.55931688      10.12780517       1.67199379       0.29809139       0.18064273
O        4.29931068       2.43838644       3.85328644      -0.83105300       1.19509159      -0.74006695
O        3.45953324       8.04046946       3.90214396       0.96781543       0.25501089      -1.92019257
O        5.97169463       2.85361600       6.71311314      -0.16546259      -0.48595733       0.91855960
O        0.47734753       2.66701141       9.25360337      -1.29975114       0.33653369      -0.07527849
O       10.83674956       3.90765144       1.32732377       2.00674064       1.60680548      -1.10664882
O        7.17733306       1.04600991       7.55126090       1.70938717      -1.99748160       0.62009865
O        8.85286829       7.76564797       8.65534835      -0.89560253      -1.46534785       2.64972067
O        7.81579317       4.23791447       2.35902148      -1.40813241      -1.92039708       0.97544058
O        2.63250863       4.49742020      11.03196860       2.89154940      -0.56400022      -1.02578723
O        5.59068705      10.19115573       1.63289363      -0.36940035       0.28248413      -0.92081185
O        0.47456824       6.18085889       8.13702644      -3.93935062      -0.46689745       0.64613672
O        3.64132367       9.15497286      11.04920882      -1.02459398       1.25839323      -1.35095696
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.55212497 stress="0.05616195441990063 -0.011971163073408892 0.0037735710542206907 -0.011971163073408892 0.041806822675114645 -0.012608231687910549 0.0037735710542206907 -0.012608231687910549 0.053898953853714855" free_energy=-2689.55212497 pbc="T T T" config_type=melt 
Hf      11.00082259       8.34489247       3.31798399      -4.40066765      -1.43536758       2.70068932
Hf       7.88692456      10.36554830       4.86513001       4.29832762       0.30682610      -3.89300101
Hf       8.03471638       2.00048359      10.64356983       0.04434386       0.68853200       0.96068588
Hf       6.52363717       9.74076095       0.87779748       3.81211767       3.67733498       2.94901528
Hf       4.76518749      10.27502374       3.83585372       3.61681887      -0.84754200      -5.33793040
Hf       6.94059415       3.46310526       7.28496112       1.94919178      -0.43156843       0.21769024
Hf       2.03697026       9.03668927       0.66676474       1.52580976       3.99449377      -0.04249824
Hf       5.04720901       7.41574053      10.66944727       1.84493227      -6.58147436      -0.55096256
Hf       5.99188942       4.56847817       1.10016899       1.09721419       2.63769549      -3.67750176
Hf      10.43834369       2.71880939       7.20832068      -5.44159379      -0.76601886       0.25146905
Hf       7.25265561       7.51487565       3.24977684       2.44069150       2.90070284       0.17513908
Hf      10.29884643       0.56795895       2.36800591      -0.43161782      -3.40691370      -2.12166580
Hf       0.86871164       5.71882579       2.37750495      -1.10767574       0.32500863      -1.18457924
Hf      10.58332435       9.56573159       7.00610742      -2.90580740      -2.15353833      -3.01321221
Hf       1.02351966       2.87077870      10.97372589       4.38867471       2.10520108       0.54839398
Hf       8.85080098       6.25813367       0.39690503      -1.10160189       0.04401615       2.77954495
Hf       9.91537523       3.84242641       3.42042378      -1.68868815       2.16356363       2.15933948
Hf       9.44568291       5.83738785       8.13144276       0.09235071       2.35174670      -3.27385196
Hf       2.22658940      10.15784078       5.20204825      -5.19794670       3.78139078       2.23919193
Hf       5.86228617       6.47013198       6.32969703      -1.62680745      -2.67418070      -0.62693677
Hf       3.08607368       2.42593151       2.88540469      -0.08162591       1.44541420       1.81906218
Hf       3.79028443       6.36270097       3.02983808       0.31753602      -1.06189148       1.93678578
Hf       2.16939212       4.96770487       5.83983081       2.74006634       2.47325607      -0.96126955
Hf       0.40939096       0.03750188       9.64549375       0.96483255       1.66121787      -0.49861138
Hf       4.07687442       9.55996474       8.96207660       1.28195633       4.56134570      -2.47159671
Hf       0.80676217       6.62672597       9.71181676       2.64501253      -3.75044973      -5.10535781
Hf       6.44885966       3.16362915       4.04764954      -2.13032392      -0.55603593       2.32343512
Hf       5.29365645       0.73420592       6.50791977       0.71928754      -1.39992239       2.17089861
Hf       3.85907239       4.64899220       8.67793390       1.37099619      -0.53598926       3.46172822
Hf       7.14374331       8.42234952       8.19292160      -3.58066423      -0.64226070      -2.80465260
Hf       4.53644335       1.37666202      10.88945723      -0.96625400       0.29843780       1.29420710
Hf       2.21470638       1.53482137       7.48033555      -0.22263362       1.94108121       2.89980539
O        0.35468073       6.47040778       7.63705105      -2.11823872      -2.40072984       1.57506941
O        0.62654177       9.95079481       2.62946043       0.17714995      -0.23626908       0.00195376
O       10.14895975       3.77096379       5.48444842       0.38968698      -0.69170333       1.03561548
O        5.14925049       7.43451879       8.52218341       1.47846130       1.38027550       0.66202607
O        3.26067597       8.33091837      10.15664729      -0.25832618      -2.92873123       2.61164880
O        4.71622412       5.25246991      10.59025358      -0.41770996      -0.24913236      -1.33395535
O        3.60376692       9.05033092       4.68560782       2.16533825      -1.78217178      -1.55655309
O        8.35918135       4.40325652      10.96621907      -0.48877032      -2.75306149       1.11842384
O        6.55633577       4.69608598       5.55842542       1.44878718      -1.92522368      -0.13270830
O        7.97365317       3.86309815       3.20372171       0.14821953      -0.64245600      -0.40708225
O        0.91784251       7.73804588       0.09760041       0.12796781       0.09548997       0.69204728
O        2.11836976       1.23175568       9.65105600      -5.87059201       0.99358948      -4.09550539
O        6.73244422       0.54645493       0.38976809       0.81997674      -0.39637866      -1.66335337
O        9.40472486       0.73522302       0.28930508      -0.54778170       2.36661639       1.59528437
O        8.93674819      10.66302964       6.31693819       2.66399764      -1.26533704       3.22128930
O        3.17000801       3.72384147       4.74479932      -2.27204346       0.81724484       1.45657993
O        4.85988366       3.86800973       2.55717587       2.29789731       2.08171497       1.81301941
O        0.76971691       9.41610816       8.44413289      -0.36679887       1.63031740       1.08588118
O        1.34222423       4.84570896      10.37330126      -2.23685404      -0.92090427       1.53224259
O        3.99612358       5.96219348       6.27604289      -2.34840617      -2.43466279       1.24065869
O        1.68699106       1.80535119       1.76931792      -3.50310267      -0.10679277      -1.78619156
O        4.56395835      10.18250840       1.46812316      -0.30924394      -1.85653074       0.78251605
O        7.06040990       6.55194213      10.93030266      -3.79766810       0.50744898      -1.73672736
O        9.71879531       6.66157829       9.80072952       2.64924541       0.14017479      -0.37009822
O        8.37550821       1.74522555       7.62728843      -2.20183157       1.47405728       0.51953679
O        3.22773622      10.88859952       7.21934676       0.19809702      -0.76989688      -2.05558752
O        2.66574772       7.79019786       2.24153450      -0.92153951      -0.57349511      -1.14762171
O        5.31890666       2.60067719       6.07397848       1.50367682      -0.87250439       0.63158320
O        8.82409249       3.99755599       8.31515888       1.33856908       0.55680726      -1.75858269
O        4.98645648       6.48005899       1.37455684      -0.97329667       1.91622854       3.16298963
O        2.59469430       6.04419812       8.65984185      -0.41273172       0.84123974      -0.21034169
O        6.27799979       2.81099639       0.45578109       0.16990578      -0.65059378      -1.87308042
O        2.18767544       6.71748689       4.53980233       0.86067179      -3.27594987      -1.36511491
O       11.09887796       0.78190094       7.45485886       1.41354226      -0.73425463       0.73150861
O        6.13676711      10.32466067       5.36246740      -7.34633247       1.96438249       0.06320663
O        4.89579218       1.19828656       9.04026051       1.16939534      -1.00193191      -0.59259113
O        5.82444596      10.18338111       7.82233242       0.81918692      -1.33592504       1.29812389
O        3.06212959      10.65947961      10.22537715       2.17425017      -2.75005251       1.74838297
O       10.46855957       6.87562703       1.67517846       1.09876946       3.88499661       1.18655391
O        8.99865434       8.62949124       4.39897473      -0.72502549      -2.47385983      -2.39503085
O       10.52966443       4.59762674       1.61962496       1.40998585      -3.46820893       0.76420154
O        5.74649063       3.86486145       8.63242603       1.00694252       0.52145968      -0.81702238
O        1.34489456       0.70530871       4.77957179       0.15482924      -0.87122272       1.44626000
O        0.23470681      10.22579579       0.14718236       2.30769435      -0.19799124       0.29580586
O        9.48029876       7.84331950       7.39628460      -2.50950395       3.57223872       0.73573285
O       10.69620964       2.38916838       9.81360532      -0.11671621      -1.42080211      -0.66860611
O        3.64213329       0.60072286       4.28446932       0.97869544      -0.01912054       1.86386374
O        6.28953337       8.25395360       6.22006076       3.31845588       1.44075756       2.25076852
O        7.07117507       1.41838249       4.71262288      -0.31969835       0.42986433      -0.53222611
O        7.91149278       6.14909287       2.21988309      -0.89511588      -1.27794980       0.54022448
O       10.84669367       5.96211062       3.91921413       0.90525151      -1.43497503       0.21002072
O        5.74088185       6.76528921       4.17518149      -2.07184329      -0.29171493      -1.09473833
O        3.11546017       2.76795703      10.83119808       1.26531707       1.19050210       0.73457724
O        6.07031470       9.14721724      10.27512204      -2.34549382      -1.58989434      -4.54586170
O        4.51298532       1.61572716       2.06930431       0.83092817      -1.65483622      -1.17123932
O        3.53754555       2.87980212       7.84002949      -1.94189105       0.05146704      -1.06705832
O        8.15129677       8.45348354       0.71267091      -0.89908582       1.32779590       1.57583767
O        8.78936079      10.83086131       3.20279214       2.85266920       1.74376328      -2.37347115
O        7.30970538       6.17844859       7.69918879       1.72296820       1.35798107       0.64232240
O        2.38737309       4.38317525       2.44169556      -0.56022583       2.53545930      -0.53568540
O        1.10028528       3.30737388       7.45635881       1.14063113       0.79689294      -1.40486528
O        6.66508867       9.49378369       2.88316311      -1.22656841      -1.52114283       2.17774688
O        0.32330947       8.91769491       5.24632853       2.11133170       1.63638506       1.11638743
O       10.11904888       1.97873543       3.54898782       0.61769098       0.40714496      -0.75244475
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.04505159 stress="0.041462633761832006 0.009370463115672996 0.0027546666720153906 0.009370463115672996 0.025047502815240184 0.02858469987979992 0.0027546666720153906 0.02858469987979992 0.017434987664501068" free_energy=-2699.04505203 pbc="T T T" config_type=melt 
Hf      10.29415633       8.94934064       3.32227700      -0.11984254      -6.52090698       3.15554384
Hf       7.27274743      10.19686559       4.29032524       1.94272438       1.84046527      -4.15184820
Hf       7.99938966       1.73390812      10.30725294       2.92800872       3.09867822      -0.69261972
Hf       7.06440978       9.95976536       0.12168990      -2.67185551      -3.73342185       1.92495608
Hf       4.83173064       0.22575048       2.38914161      -0.20830903       1.48358129       2.20203595
Hf       7.13039468       3.67039970       7.61855347       1.28406570       3.20998884      -3.41261569
Hf       2.45880894       9.39855737       1.15637893      -1.48421344      -3.07024031      -2.92539647
Hf       5.18091966       7.27854004      10.81342826      -1.56092806      -0.99588470      -0.47223793
Hf       6.75845872       3.88573823       1.34849313       2.17384578       0.08301718      -3.83658490
Hf      10.44701623       3.95567080       8.35388090      -3.90971239      -0.59224780       0.64376532
Hf       7.12656218       6.42358991       2.59074174       1.97472467       6.33437382       1.57292114
Hf       0.18583930       0.75411170       2.14709714      -1.18027139      -1.52813070       0.01548194
Hf       0.55369573       5.53013578       3.42176678       1.03765654       2.77186395      -5.88953031
Hf      10.26587281       9.90274757       7.30353489      -0.18673628      -1.26863009      -0.24302210
Hf       1.51154328       3.11224269      10.87216292      -0.11352655       1.70059445      -1.09895326
Hf       9.61363920       5.03944506       0.77734880       1.57021723      -1.24907266       1.95991597
Hf      10.11482763       2.95529327       4.56618338      -5.17906444       4.89042522       1.82309179
Hf       9.06158759       6.77558287       8.86442820      -6.06065011      -2.54669054       0.54102518
Hf       2.52341574       9.44121086       4.87744500      -1.89980814       1.46856357       0.88753825
Hf       5.54319585       6.19191763       6.36724645      -0.03092527       1.93441290      -2.44668538
Hf       3.28275668       2.97822270       2.52244584      -0.34336157       4.87720154      -3.38319202
Hf       3.82310821       6.78818565       3.01049156      -3.99542691      -4.87683312      -2.84914470
Hf       2.11626569       4.61011889       5.95911473      -1.70309947       1.74456069       0.69137720
Hf      10.81737271       0.11637968      10.31992259       1.43505642      -0.06754276      -6.64367918
Hf       3.57812217       9.31876177       8.15043373      -0.05185868      -2.90979823      -0.83482962
Hf       0.79917560       7.52529582       9.68787722       3.55911327      -5.04099260       1.82764710
Hf       6.37725310       2.63313320       4.44215949       3.85185459       1.21785741       1.04862396
Hf       6.42753692       0.67260445       6.83285324       2.30609668       3.59343303      -1.24443318
Hf       3.63074799       4.90973751       8.64589819      -0.84049189       1.49000209       2.98418221
Hf       7.02234698       8.89611925       7.54792191      -0.26788476      -3.26409565       5.93116830
Hf       3.98683769       0.50791240      10.17140834      -3.70031167       3.10694801      -0.34732944
Hf       1.69140225       1.58856092       7.22989156      -2.06203436      -1.92100021      -1.37515854
O       10.36351354       6.02934221       7.96625898       3.22257577      -1.50863630      -2.98230838
O        1.30647109       9.71996680       2.80576548      -0.31940293       0.60797017       2.14732688
O        9.13054138       3.43449851       6.62594312      -1.28561766      -0.76049743      -0.70176184
O        5.02396202       7.99014854       7.60016185       1.27492560       0.81719116      -2.15455239
O        3.55847187       7.89143116       9.43948521       0.07682000      -0.75250476       2.41576147
O        4.95823149       5.37931453      10.14784868       0.41961756       2.96913876       1.30935184
O        4.07603814      10.02595851       3.74725163      -1.26118794      -2.09521129      -0.91320880
O        8.68183792       3.31912772       0.54740395      -1.31888754       0.54745142       0.33170853
O        6.58757197       4.45873438       5.56538242      -0.77008307      -0.45212465       1.00984842
O        8.17365206       3.31753059       3.74952742       1.42314706      -4.20463118       1.43033204
O        1.19236210       8.03724376       0.38521817       2.00634502      -0.43285585       1.18628754
O        1.00846004       1.60278627       9.86323892       1.08827640       0.20741915       0.21155532
O        8.32350875      10.93780392      10.07889367      -0.24340735      -1.82058567       1.81087430
O       10.02530584       1.02456009       0.57133393       0.17927251       1.61434354       4.48247334
O        8.52115831      10.66554014       7.38613778      -3.58159846      -0.46870186      -0.25455089
O        1.92193657       4.04472086       4.16017051       2.85461726      -3.11098194      -0.29863062
O        5.72513023       3.10316818       2.66763909      -3.91474264      -0.95908019       2.57787703
O        0.43573158       9.12851206       8.93593002      -1.88217995       3.02070364      -2.00365723
O       11.01157055       4.19798140      10.29563972       0.78908018      -0.54360807       1.51104597
O        3.51009474       5.91878824       6.36809206      -0.62767893      -1.23450739       0.57131220
O        1.65078763       1.97565202       1.35397362      -1.33199426       0.18160191       2.02323652
O        4.64609950      10.23606102       0.09417945       3.44031310      -0.16292046       2.82080796
O        7.82319125       5.71033886       0.77011911      -1.08662325       0.92832066      -2.37139932
O       10.28399240       6.54333013      10.36592818      -1.38281919       0.92025124       2.34224120
O        6.82363978       1.95701837       8.53654104      -0.35138230      -1.31289780      -0.80133911
O        2.49902180       8.54116061       6.70005496       0.63910283       1.76909188      -1.20466627
O        3.89553239       8.01681194       1.55960185      -0.82888801       1.06591036      -2.09952483
O        5.25056244       2.18044497       6.02097845       2.35146729      -1.47965609       2.72494542
O        8.48229522       4.39359754       8.75470618      -1.23238671       1.88027013       1.82224561
O        5.55093592       5.74970056       1.72765166      -1.16556168      -2.14491441       0.01878842
O        1.76416232       5.82274231       8.94890312       1.46009039      -0.48432621      -0.68941121
O        6.36506218       2.21907703       0.26857769       0.65810538       0.53295314      -0.62568849
O        2.00036041       6.89395955       3.94156897       0.93257194       1.95168413       0.08588511
O       10.94341516       0.42032330       8.04029796       2.52280273       0.73111323      -1.32587812
O        5.75433678       0.59049107       4.21336769       1.04932251      -0.63456158      -1.41812654
O        2.82792794       0.77934224       8.34863011       3.97959295      -1.52768531       1.85642427
O        5.36625813      10.48205216       7.68632299      -0.94682459      -0.43227354       1.58452789
O        2.63159227      10.09125386      10.07363999       2.56173611       2.41868141      -0.12570052
O        9.99792002       6.97639738       2.73560543       4.06837346       1.24049796      -0.34554573
O        8.00871743       8.39940165       3.51159591      -0.15538177       1.92751926       0.40826411
O       10.82849965       3.99788155       2.34910202       0.04843319       0.40552590       0.01576429
O        5.50563632       5.10677661       7.86347631       0.51809556      -4.34138752       1.39701744
O        2.09605257       0.00825701       5.74075722      -0.27564665       0.68717849       0.56735691
O        0.94325056      10.33439630       0.42514402      -3.21880877       4.54931783       1.54318250
O        9.04506146       8.59462692       8.47313184      -0.17847768       0.97784720      -0.97009017
O        9.66768088       2.06575883       9.39762768      -0.72126897       1.07849843      -0.78551974
O        3.27269861       1.43596105       3.30877585       0.57980774      -4.97724429       4.15741572
O        6.87116152       9.20301199       5.76830855      -1.75023012       0.53944674      -2.08352278
O        8.02374839       0.87119725       5.35643431      -3.02695839      -0.98638999      -0.90517411
O        8.52729703       5.26304482       2.91948971      -1.04619189      -0.58759536      -1.09097377
O        0.11076423       5.01581731       5.02357260      -3.06053777      -1.25024770       5.27495760
O        5.07084720       6.56243595       4.29529591       3.82743921       0.40858360       2.22335487
O        3.29267591       3.55499981      10.14419935      -1.93088992      -1.25026173      -0.65436676
O        6.44794442       8.71447355       9.75569184       0.31903525       0.11237436       0.93205582
O        4.12756666       1.81945068       1.08832218      -0.02419281      -3.24581452      -2.08350121
O        3.07197430       3.49099403       7.28964677      -1.73711562      -2.06643620      -0.61658848
O        6.29791890       8.03295508       1.19645162       2.61374043       1.47627926      -1.37073259
O        9.70516909      10.27090401       2.26944793      -0.22728281       3.33338975      -1.14744126
O        7.15164589       6.81334545       7.40835667       3.10927034       2.01692253       0.38808342
O        2.92327111       5.02819327       2.22648488       0.30047433       0.97383618      -0.19945767
O        0.36994917       3.29541833       6.91946301       4.47461242      -1.76833554      -1.62919004
O        6.69036687      10.68652499       2.00018936      -0.01237230      -0.03805040      -0.31854079
O       10.48639837       9.06292870       5.45169062       0.28256426       1.22731499      -1.38939394
O       10.79065489       1.28575925       4.21367470       1.33194168      -1.34418248      -2.98387994
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.36871063 stress="0.041552117154698164 0.005604383769822139 -0.010577080728801508 0.005604383769822139 0.03956613345059741 0.013716569924124062 -0.010577080728801508 0.013716569924124062 0.07072279364769521" free_energy=-2695.36871063 pbc="T T T" config_type=melt 
Hf      10.38666678       8.91465415       3.17319294      -3.53160175       1.11368042       0.04150449
Hf       7.18954464      10.26655580       3.96676386       4.73912036      -5.13397227       5.05938158
Hf       8.05692439       1.92585604      10.27374861       1.18117012      -4.06566572      -0.11524954
Hf       7.03240284       9.84067492       0.25226615      -0.76925842       1.74301654       0.83182140
Hf       4.85323333       0.42667150       2.30449719       2.07617233      -0.08585420       0.80438010
Hf       7.14950483       3.83494314       7.53937622       0.56869209      -2.41397941      -1.15445013
Hf       2.34335628       9.36909413       1.18157860       2.16956874      -4.25272353      -1.91409909
Hf       5.18307438       7.36000331      10.71744208      -0.29316049      -2.21439311       0.06901790
Hf       6.84280158       3.85240873       1.46575218      -4.85319355       3.47476614       3.95876895
Hf      10.32066823       4.04783548       8.54415272       1.20148434      -1.15556274       0.34028624
Hf       7.24338993       6.66997381       2.61461018      -3.06237440       0.73503767      -2.49664381
Hf       0.30911711       0.57288752       2.28003572      -5.27651396       6.59249260       0.87573754
Hf       0.44470568       5.67197293       3.50507964       1.41013380      -2.09331780       0.17922990
Hf      10.15799972       9.87895276       7.07786261      -1.33525745       0.43555476       2.21831250
Hf       1.64084052       3.02688018      11.00175494       1.02560629       0.22224834       0.71793347
Hf       9.65710675       4.84214338       0.78676587       0.52208872       2.83337110      -0.14787498
Hf      10.01610626       3.09878054       4.82537800      -1.64312354      -2.88093653      -0.03581204
Hf       8.84503458       6.75931799       8.95565852       2.73835937      -0.32878149       3.91573819
Hf       2.49253597       9.40831932       4.73644857       2.66507092       3.10180740      -0.99262634
Hf       5.51362165       6.20629437       6.47505633       0.01650519      -0.04148204      -4.27895462
Hf       3.39176716       3.07580635       2.46911870      -0.72701486      -1.92072460       1.62939075
Hf       3.53188478       6.65354076       2.83946141       5.27822525       1.69622457      -0.39990302
Hf       2.14842725       4.55750107       5.96073986      -2.77510693      -1.99514136       2.58522325
Hf      10.89509956       0.06701355      10.13688180      -0.29263368       4.99531795       0.46499039
Hf       3.50359925       9.33593268       8.21099499       0.30468807      -0.93298176      -0.31048164
Hf       0.84075434       7.53628170       9.81694709      -0.96359211      -5.81869911      -4.55562868
Hf       6.42513350       2.42590707       4.47824285       2.68093129       2.40441994       0.86426544
Hf       6.36158024       0.68626343       6.91465517       3.06025816      -3.93261020       1.48354845
Hf       3.57924991       5.10708229       8.58948542      -0.78966391      -2.23663343       5.41445346
Hf       7.07859025       8.77936503       7.51648689      -3.47940789      -3.81345522       0.69989700
Hf       4.09146264       0.51046310      10.11079309       0.32175186       2.92759604       2.09425408
Hf       1.57907821       1.45475697       7.06930192       3.77346606      -1.73346158       1.22650912
O       10.73606229       6.03063033       8.16843659      -3.97373895      -1.21608384       0.93242746
O        1.16267127       9.28714492       2.99314704      -0.09499611       4.15539742      -0.18727858
O        8.80759890       3.19586712       6.46583109       1.89265963       0.40869463       0.33913294
O        5.28150730       8.00474276       7.09369553      -1.73285789      -0.45859233       2.54280773
O        3.50144431       7.59528771       9.58090950       1.31584296       3.14427202      -1.43661573
O        5.01024962       5.53250310       9.97023485       0.49132720       2.22722795       0.90212493
O        4.17783360       9.68165220       3.55490828      -2.89770070       1.26475639      -0.65380196
O        8.32221862       3.40403905       0.55544825       2.85666425      -2.04517850      -2.56634147
O        6.66547232       4.43050040       5.64197454       0.05979880       1.53499416      -0.37407989
O        8.42364109       2.50635612       3.71697132      -0.99631932       1.62409851       1.21701551
O        1.14116159       7.88205053       0.41479293       2.29180045       3.19618272       5.10887710
O        1.53067243       1.39915193      10.15570649      -1.98739442      -3.03601057      -1.35714385
O        8.43239382      10.79797955      10.12458869       1.78747879       1.44344736       1.75770731
O       10.13747504       1.49243802       0.84002691       2.76510295      -2.83774019       0.79664070
O        8.12531337      10.23044001       7.51224453       3.27706833       6.16202530      -1.83068577
O        2.20749802       4.02221717       4.09801623       0.35355220       1.08411929       0.89139308
O        5.48270534       2.72601120       2.52712094       1.94395665       0.93621227      -0.14731219
O        0.24031338       9.11815986       8.81405141       1.87446377       1.72719674       0.34754930
O        0.03318544       3.98122580      10.49916088      -1.34025097       1.93335218      -0.91686952
O        3.39217525       5.96729322       6.64211470       0.62317580      -1.58294949      -0.73698498
O        1.71943219       2.15849332       1.78853060      -0.73406478       0.23972574       1.44712511
O        5.10774940      10.43999992       0.54212127      -2.29435453      -1.40173089      -1.51241716
O        7.88632299       6.11755577       0.55508571       0.29257293      -1.30335280       0.77463836
O       10.15521777       6.41592603      10.71641931       0.68816687       1.04170779      -1.40961391
O        7.24137272       1.70818707       8.54767454      -0.84745687       1.17295052      -2.26227854
O        2.97232557       8.70168361       6.39832071      -1.08792941       0.34622808       1.31646850
O        3.76623338       7.88968142       1.25828790       0.11697026      -1.21205643       0.77465939
O        5.84136607       2.41884199       6.56795888      -0.35277882      -1.11363216      -2.28886055
O        8.30825252       4.37126024       9.32892236       1.94915463       0.12525021      -2.87125354
O        5.60729282       5.38270962       1.81931306       0.50552637       1.08151600       0.88075565
O        1.85667688       5.94360371       9.10142780      -0.20264878       0.02759775      -0.08854196
O        6.08245808       1.27818990      11.07885378       3.43391453       1.88169666      -1.17397064
O        2.05799066       7.50906037       3.75221963       0.53521494      -3.59740783       1.54266413
O        0.19140910       0.26917271       7.87193547      -2.22289971      -0.62547419      -0.03926294
O        6.16471830       0.68134774       3.90585460      -6.28603786       2.33171203      -1.86919861
O        3.13067285       0.36790042       8.39118196      -3.82819941       1.16201560      -1.52959091
O        4.99104716      10.60722234       8.24490086       5.38346245      -1.36268566      -0.06365512
O        2.96675477      10.05495547      10.38797101      -0.57367571      -1.30549376       0.74827470
O       10.76856540       7.05705758       2.54858819      -1.74720510       0.19277619       0.46688646
O        7.68795900       8.31556829       3.44803120       3.45523429       0.07543594       0.49747766
O       11.00809726       4.19475037       2.25496511      -0.46248147       2.39204689       1.80411007
O        5.36700832       4.37516416       7.78135337      -1.20023234       3.12273770       0.11342036
O        2.33043561       0.26285849       5.72306326      -1.33072569      -1.68430216      -0.78838950
O        0.98315208      10.62645512       0.89631206      -1.17425253       0.16188552      -4.18357408
O        9.23902637       8.59402745       8.50528140      -0.84077708      -2.35281558      -1.74823105
O       10.03484054       2.11501278       9.64067370      -1.39775250      -1.80407191      -2.41151028
O        3.93197763       1.57505945       3.96870888      -1.08184051       1.87880724      -3.28563380
O        6.39676389       9.41148004       5.58316357       0.78113029       1.14353119       1.56707249
O        7.66444076       0.55760086       5.31705483       0.87748240       2.32582277       4.04725447
O        8.31310390       5.02737910       2.68076102       0.10729774      -1.17318477      -0.07795994
O       11.01343470       5.24380504       5.63248538       1.84689660      -0.65151986      -5.01269760
O        5.52765372       6.91181068       4.49252417      -1.24083670      -2.23937955      -0.47785059
O        3.14504782       3.59580503       9.97328327      -0.14374783       0.76239984      -0.31048639
O        6.78881844       8.29152224       9.70384498      -1.25372127       0.96086709       0.12026589
O        3.82514098       1.79381594       0.76454009      -0.05513001      -1.11640450       1.40525003
O        2.72109229       3.19999252       7.46019874       1.36771191       2.05685120      -2.38429879
O        6.50768751       8.27792224       1.19926712      -0.33956657      -2.75944462      -0.49738494
O        9.58071768      10.39074642       2.08335872       2.12231429      -2.28608956       2.09507816
O        7.46208456       6.70528565       7.68845627      -1.91858154      -1.49840901      -3.12406606
O        2.95471491       5.17602563       1.92272775      -1.51998476      -2.23579640       0.07730270
O        0.52599890       3.13166630       6.88101655      -2.88425009       0.89045283      -0.63046656
O        6.73576666      10.55865617       2.21207282      -0.56416516       0.88110051      -5.09292577
O       10.19227880       9.71685807       5.01701868       0.52375072      -1.52210377       1.66086164
O       11.05218405       1.35536594       4.21572724      -0.85252766       2.09966075       0.09307103
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.64730712 stress="0.06212378954219228 0.02161768695807448 0.012702910456799497 0.02161768695807448 0.04833034094039878 -0.011830653832993443 0.012702910456799497 -0.011830653832993443 0.036912340401316135" free_energy=-2693.64730712 pbc="T T T" config_type=melt 
Hf      10.26392535       9.42163686       3.26316524       1.58264708      -5.49557263      -1.53025394
Hf       8.02541783       0.07054292       5.31394332       0.07319417       0.78899193      -0.64769511
Hf       8.93273043       3.19483225       0.23731672      -0.42429776      -3.45474805       0.04233517
Hf       8.25173812      10.54686900       0.02901250      -1.64473948      -1.65151854       6.94506905
Hf       5.89589780       0.98270400       1.95057576      -0.03248214      -2.87926801      -1.89834154
Hf       7.15940518       3.49903267       8.21341363       3.37790353       0.50786752       1.19797892
Hf       1.89583920       9.25005945       0.23001150       4.09945527       2.43243214       1.09993232
Hf       5.04492200       7.93225082       9.89111724       2.08687137       3.68484822       1.77503048
Hf       6.42430522       4.96736298       2.47136595       2.28001658      -1.13212892      -1.05937265
Hf      10.41054701       3.67522242       8.68953457      -1.60116741       2.17112662      -0.78335137
Hf       6.45480478       8.29683546       2.53027433      -0.04266525       0.88578125      -1.33070938
Hf      10.74802328       1.66768908       3.36041511       3.27625183       2.93546432      -1.20515717
Hf       0.94738750       6.15442175       4.37370498      -0.28938764      -7.05286637       0.34615691
Hf      10.30727183       8.44565049       6.70600174      -2.88689112      -1.34274137       1.35737634
Hf       1.52168111       2.95871268       0.48058678      -1.66057128      -0.83980399       0.76467328
Hf      10.36175380       5.38480047       1.59983648       3.93599623      -2.04276749       2.77037917
Hf       9.39553060       4.44146006       5.18859642       0.03822354      -0.53062678      -1.81219346
Hf       8.15086803       6.74561658      10.53357523      -0.85217214       0.05410567      -0.85372259
Hf       2.92773229       9.88978802       3.31667443       1.60659183       1.93320993      -2.87148859
Hf       4.86113624       5.66702215       4.90659623      -2.22180395       0.78144648      -0.72414744
Hf       3.50577308       3.14453321       3.03282474      -2.14349120       0.51952021       3.50967512
Hf       3.33757309       6.09773518       0.95544003      -3.34003362      -2.59948648       0.37906023
Hf       2.06885246       3.42485219       6.21573821      -1.87397319      -0.22876337      -2.95010704
Hf      11.01766050       0.28203274       9.37909644       0.89113783      -0.03923606       4.59256343
Hf       3.07951632       7.69976315       6.98583344      -3.09491272      -0.51676592       6.30555248
Hf       0.25391971       7.14187450       9.87542728      -1.41706988      -0.31784080      -4.62339940
Hf       6.16183327       2.07279548       5.00167815      -0.88583593      -6.17491508      -2.80260868
Hf       6.74562313      11.00157967       8.04099484       4.93160825      -5.98424817      -0.30941679
Hf       3.64267422       4.28517042       8.64783631      -2.91656765       2.80603301       2.52748046
Hf       6.51965572       7.46306112       6.70244904       2.10752567      -0.89534057      -1.93639411
Hf       4.00312579       0.70483809       9.50130128      -0.84077456      -1.45326227       4.17113306
Hf       1.25091337      10.82293574       6.06977677       0.20024930       8.28145024      -4.86913224
O        9.28044038       7.76722477       9.17189919       1.48545236      -1.26363553       1.55964405
O        1.28927263       9.81075972       2.06788534      -1.50924287      -2.69028606       0.58178490
O        8.98740200       3.76860136       6.98653965      -1.12758853       2.28705694       1.73725245
O        4.48716097       7.56445159       5.78720810       3.70934402      -1.11886954      -0.97465285
O        4.14431783       6.96690534       8.56058932      -0.78140000      -2.15059175      -3.02667558
O        2.82017187       5.20670880      10.41186468       1.98694870      -1.68432529      -1.17073742
O        3.59113504      10.52051428       1.74707204       0.39143436      -0.07935465       1.75205673
O        9.91876720       2.29723518       1.65252094      -2.11756359       2.12371874      -0.64855116
O        5.24794099       3.49892404       5.35761769      -4.56194807       6.13002043      -0.22574269
O        7.94811184       4.64313438       3.74237670      -0.84740518      -0.59088741       1.05722397
O        1.34344360       7.02029878       0.37690995       0.60165188       1.96283408      -0.05176583
O        2.43091428       0.25490938      10.64157861      -0.65916438       0.02258759      -2.22552140
O       10.35589665      10.60255091      10.99468176      -3.49736312       0.85450366       1.10527114
O        0.99970153       1.59991923       1.61505894       0.77969815       1.45954998      -0.05847838
O        8.14355648       0.24340979       9.59603821      -1.16145335       1.11146576      -7.04142420
O        2.83264947       5.19657408       4.75607021       0.63853037       1.92462129      -0.29474034
O        5.78401240       2.95601770       2.05295912       0.67387098       3.48669845       1.64432256
O        1.26727045       7.86699068       7.84165339      -3.10604594      -1.00876292      -0.18856495
O       10.86257813       4.26710114      11.08727907      -0.93142111      -0.04064536       1.03469119
O        2.65377895       5.23225613       7.06139312       2.22010653      -0.13349605       2.44232186
O        1.59423569       3.30982961       3.95025184       2.43513598      -2.41390643       1.84727959
O        5.34324461       0.39554482      11.01786943      -2.64721912       1.41477167      -3.39127907
O        8.51613388       4.84553024       1.18711064      -2.04091710      -0.97938930       0.16343161
O        9.70579233       6.98027208       1.04373145      -0.92643491       3.35425476      -3.38774800
O        8.63750633       2.63490672       9.18493949      -1.73791759      -2.07279767       0.44013552
O        2.28205637       9.40665688       6.10846692       5.46972201      -4.23510250      -0.72584662
O        3.82284830       7.96700907       0.45198302      -0.78446389      -0.50202473      -0.13426768
O        7.63625076       1.95392819       6.28593969      -0.30966879      -2.69705187       1.14735726
O        8.42128765       4.75039001       9.67883503      -0.92171974       1.99031449       0.26071263
O        4.26698084       5.12386178       2.66531398       3.05501984       0.18381155       0.77010505
O       11.03593849       5.45996262       8.72093871       0.82996439       3.12132052       2.00661218
O        7.57322143       1.23759606       0.94710482       2.02075863       1.23964406      -2.02195139
O        4.66475669       8.47069288       3.31611562      -2.23420611       1.65164039      -0.24965275
O        0.23700216      10.84310554       7.60457326      -2.20308717      -1.15021764       0.88078931
O        7.16606317       0.94696376       3.60915678       0.82449321       0.63902944       2.55512565
O        5.64644571       1.25631590       8.09352590      -3.31161693       3.10340078       1.04705589
O        6.34076854       8.86439221       8.08401709      -0.70808009       0.43278110      -0.68410206
O        3.65764109       9.22664874       9.23050756       0.07883370       3.35285116      -0.85579191
O        0.19872131       7.46688772       3.43127415      -0.48070826       2.54163593      -2.19799761
O        8.42307761       8.40367589       3.00968705       1.85235855       2.00129078       0.98293015
O       10.89273313       4.58532497       3.44233589      -2.18847279       3.24939755       0.82594073
O        5.35846152       3.83049685       9.22515513       3.19164362      -0.60085676      -1.48444409
O        1.04179499       0.42228197       4.06889654       0.68510004      -1.89779605       1.22899000
O        0.66617316       9.27971540       9.91825004       0.28023401      -2.16280663      -0.83763571
O        8.61557612       7.57050768       6.14563603      -1.46318072       0.12817808       1.14320461
O        0.10826262       2.19829199       9.85512841       0.56062704      -1.37604575       0.56540238
O        4.41367514       1.34676782       3.94985619       0.51278576       0.92877266      -1.59909951
O        6.12747333      10.91109832       5.86350654       3.00215570       0.20815316       0.82485835
O        8.80625458       9.97460394       6.89021914      -0.33322637       1.95689337      -1.70166964
O        6.26357063       6.47508788       1.20121891       0.48913708       0.69972704       2.10329599
O       10.68290898       5.94291127       5.79226841       1.27390222       0.67203330      -0.72014509
O        6.40326672       6.81319050       4.18018914      -0.85690119      -0.80728361      -1.46094118
O        2.83385796       2.50310954       8.51264394       2.49391572       0.34046610       1.43156898
O        6.36037531       6.46845921       9.86473786       0.74878896      -0.26378634      -1.53459414
O        3.30789293       2.84325970       1.27352047       0.40384057      -0.97336870      -3.00171744
O        2.23496470       1.58727558       6.05794129       0.58225669      -3.14168944       0.92900079
O        6.95990712       8.91884052      10.83322152       1.30266193      -1.12398529      -0.09185356
O        9.69009959       0.03272615       3.21902337      -2.55490503       0.95215655       1.15746034
O        6.15786149       5.39954498       6.24173294       1.87583236       2.26127240       4.82012440
O        1.87345037       4.89417628       1.89149544      -0.29009512       0.95485853      -1.53399486
O        0.65788449       3.24753259       7.49319291       0.07333227      -0.27521751      -2.52693869
O        6.73105457      10.27828698       1.92423447      -0.39399582      -2.75587518       0.65907984
O        0.03711823       9.37643845       5.10659834      -2.87796344      -0.87317512       1.07247745
O        9.81005873       2.53379293       4.92625809       0.71700313      -0.82885791      -1.30588667
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.62099997 stress="0.06149057847368135 -0.004831206391050093 0.008042855789248576 -0.004831206391050093 0.046167079402935206 -0.02115953017905877 0.008042855789248576 -0.02115953017905877 0.03347316307937478" free_energy=-2691.62099997 pbc="T T T" config_type=melt 
Hf      10.34441283       9.30214367       3.29841588       2.60424052       1.56812498      -2.75481732
Hf       8.06707821       0.11737434       5.32271083       2.26175881      -3.13500361      -0.75187773
Hf       8.85654206       3.39591477       0.29255766      -4.15637343      -5.00285790       2.13510258
Hf       8.14194079      10.53455157       0.07568787      -0.20694765       2.08276869       1.89449431
Hf       5.77240051       1.02095908       1.89843356       3.57763475      -0.88578906      -2.81299967
Hf       7.20152729       3.49218974       8.29471117      -1.21870197       0.12861778       2.27761691
Hf       2.06277594       9.35400141       0.24616720      -0.73483210       2.17999939       0.45693507
Hf       4.95383074       8.04250944       9.90635769       1.70916325       1.32792506      -2.11355208
Hf       6.40397803       4.89517383       2.46130043       5.17769536       0.23626520      -2.45764353
Hf      10.40635141       3.63555849       8.69464752       0.96736253       3.53816129      -1.78806764
Hf       6.47411420       8.31869447       2.53657244       1.11386722       0.70490620      -0.69112216
Hf      10.83885985       1.58894280       3.43212131       1.58301765      -2.50433235      -8.96820921
Hf       1.02067528       6.06387642       4.52044471      -2.15860894       0.29110926      -1.70716835
Hf      10.38535789       8.23967572       6.69798620      -4.45289704      -3.07133403       4.89508475
Hf       1.50196627       2.90146409       0.43641302      -2.55133465      -0.03681230       0.72551586
Hf      10.49205115       5.55007521       1.67876826      -0.56567689       2.19599124       0.41389195
Hf       9.42489643       4.37640207       5.06200183      -2.18302757       0.54844127       1.65959507
Hf       8.17615433       6.79654807      10.44288262      -1.88710264      -0.37204305      -0.82079530
Hf       2.98118449       9.97434081       3.40125198      -0.39532238      -0.40250316      -0.88458282
Hf       4.78626265       5.66182189       4.88002402       0.33156494       2.00628006      -2.32072906
Hf       3.36492982       3.26000275       2.96398581       2.88297976      -0.00915957      -1.27238714
Hf       3.21714455       5.98684533       0.95684789      -1.85580455       0.38815305      -2.11639139
Hf       2.15931238       3.31159646       6.21867300      -0.95623124      -2.72823795       1.20655374
Hf      11.10248531       0.27248794       9.46178163       0.56935342      -3.35173949       1.67152553
Hf       3.03082919       7.65094551       6.93391117      -2.60574933      -0.81901473       1.05266250
Hf       0.24944777       7.12214866       9.86502676      -1.04562754       1.69448548      -3.93423492
Hf       6.09711628       2.06280094       4.89085250      -0.38788249       0.57854082       0.69225757
Hf       6.76954101      10.93745904       8.08519925       0.29666969      -2.30667971      -2.35322049
Hf       3.56853927       4.29574532       8.78012155       4.93651488       0.89380384      -0.75896716
Hf       6.42999632       7.35211628       6.62683104       4.59418473       4.38504438       1.98330656
Hf       4.01094473       0.82595107       9.36742469      -0.31724184      -1.78651263      -0.61752698
Hf       1.20774417      10.89814521       6.02295257       0.85393739      -3.90825262       2.36990922
O        9.37148788       7.46378254       8.98687307       0.22056696       0.96778005       2.31668791
O        0.98137278       9.59544163       2.05731589       2.35615386      -0.83197967      -1.21032390
O        9.13967854       3.79014892       7.13654339      -0.35366197       1.39955255      -0.69770416
O        4.65818056       7.42243750       5.60659406      -1.22130635       2.12919590       2.95998804
O        3.91185759       7.09125057       8.46582185       2.01604473      -0.27094081       2.18899080
O        2.62200515       5.27248054      10.01286079      -0.10598231       0.12214544       4.65622667
O        3.49085919      10.54312759       1.74923921       0.23636984       0.50438437      -0.10391554
O        9.65285584       2.35010913       1.83208967       1.02528532       2.18818072       0.05270444
O        5.21019730       3.96208365       5.23679916       1.14334029      -7.26850573       0.27937849
O        8.15563254       4.32067963       3.66274060      -2.00351520       0.13270566       2.22692808
O        1.34685934       6.99994249       0.41696176       0.01269908       0.75440209       0.30790050
O        2.40784168       0.45960636      10.36813255      -3.38152246      -0.67827346       0.88489662
O       10.12823570      10.54044416      11.01005405      -1.00540205       0.85029701      -1.25394859
O        1.12116773       1.92341352       1.94717201      -0.00826969       0.00740774      -0.71589547
O        8.35665708       0.20202399       8.97486575       0.63718839      -1.21999755       3.37554158
O        2.90590215       5.24820101       4.67153798      -2.97001693       0.12913482       0.18837035
O        5.77840039       3.05987568       2.35658152      -0.85674729      -2.16481015      -0.04367068
O        0.91529847       7.88743917       7.89626010       0.97105427      -1.46191331      -2.92487049
O       10.53779193       4.19964229       0.25052607       4.51063926       1.97376465      -0.40286890
O        2.52741951       5.11945747       7.14335989       1.37789575      -1.31408725      -0.11151764
O        1.83288641       3.01297895       3.94288509      -1.68107538       0.08351597       4.73536918
O        5.16204299       0.58241388      10.77835434       1.73658655      -0.05664381       3.22316904
O        8.20230302       4.88808243       1.39164756       1.21311848       0.81274592      -1.62488256
O        9.71341744       7.35899065       1.04213232       0.76881969      -4.07024907      -2.14763689
O        8.74876794       2.65756579       9.20954636      -0.92371613      -0.68462109       1.90691063
O        2.52091291       9.11531548       5.83590323      -0.90737254       3.12055172      -1.18419000
O        3.53709725       7.98041891       0.51919306       2.02375721      -0.92122846      -1.29267029
O        7.85453497       1.79889924       6.00605234      -0.29066278       3.62718966       2.23445165
O        8.60563301       4.95804955       9.79809174       0.00761338      -1.20103479      -0.00520830
O        4.40390808       5.26027108       2.76275122      -3.38331757      -1.27322612      -2.25267191
O       11.07090978       5.62497357       8.70244513       0.47555751      -3.19899863       1.39853485
O        7.62775516       1.46009307       0.73818792      -1.75935682      -1.94681277      -0.65686808
O        4.77370109       8.81115616       3.45877382      -1.02364987       0.98139830      -0.68021826
O       11.08387610      10.54996674       7.64115923      -0.07301099       1.16209851      -0.51974141
O        7.33672977       1.20786291       3.71751414      -2.84884017      -0.26227789      -1.38135257
O        5.69245951       1.69916942       8.37016123       2.83222596      -2.46559928      -2.30823734
O        6.32606913       8.88273451       8.07739231      -1.87947208      -0.95933253       1.63817600
O        3.72804906       9.63345123       9.12072822       2.24156633      -0.27741681       1.06524662
O        0.31168103       7.61809840       3.64281794       1.98755321      -3.23999827      -0.87177119
O        8.70392086       8.94674518       2.63068958      -3.02261122      -3.23901716       1.18120967
O       10.69493851       4.91980736       3.67827407       2.27652827       1.41847522      -2.97200667
O        5.45433273       3.59327365       9.53697544       0.13969336       2.72467734      -1.62051877
O        1.25353427       0.00790524       4.14995760      -0.23827627       0.56075410      -1.69565097
O        1.01255723       9.20601621       9.65042988      -0.26784224       0.88819516       4.21221772
O        8.34049539       7.59953695       6.12650388       0.14219803      -1.46122874      -0.24600451
O        0.39973908       2.14074071      10.08119001      -1.81184368      -0.04936311      -1.80425324
O        4.42437411       1.58432034       3.81076857      -0.30324950      -0.97346092      -0.93491277
O        6.32587875       0.06601266       6.10287046      -3.45557328       0.81526491      -1.76897619
O        8.19997035       9.84301047       6.74810441       1.57525496       2.59919676      -0.56903398
O        6.17748136       6.73012832       1.47724288      -0.50603563      -0.03995150      -2.56237244
O       10.82810579       6.03832886       5.87484097      -0.10505582       0.64343874       0.98679485
O        6.27529103       6.27809421       3.68485420       0.97562619       3.23945291       5.16474484
O        3.26705561       2.46383559       8.44216211      -1.56851080       1.11832488      -0.54743339
O        6.34967778       6.05687199       9.68987600      -0.30762190       4.45242959       0.60325428
O        3.28117454       2.83937389       1.02800250       2.90712919       0.76160641       0.61915310
O        2.39332821       1.14687689       6.25397951       1.46204368       2.86149592       0.24691245
O        6.99032704       8.73147274       0.01419891       0.33274016       0.08454535      -1.93499756
O        9.68802728       0.09147380       2.80638494       1.50792422      -0.47196418       3.53988510
O        6.23857267       5.55181396       6.74496269      -0.22661616      -2.54225355       0.69374399
O        1.71418106       4.98750768       1.58121427      -0.81257385      -1.60873530       1.54452726
O        0.85631090       2.76894604       7.58868981      -1.26124091       1.92358601      -2.02830755
O        6.94034235      10.24436324       2.01754288      -3.10002234       2.70138110      -1.27469926
O       10.92166033       9.17281644       5.25612258      -0.17892400       2.95526718      -0.81052492
O       10.07888356       2.65586736       4.62149930      -1.05086059       1.03103342       4.41778303
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.04075611 stress="0.05016085051214349 -0.0009409697036068497 -0.015481799083807977 -0.0009409697036068497 0.06652131327867146 -0.008362160860461359 -0.015481799083807977 -0.008362160860461359 0.03244406442158965" free_energy=-2698.04075611 pbc="T T T" config_type=melt 
Hf       9.73134255       8.11663627       4.34521263      -2.09927465       1.80705833      -3.11380647
Hf       8.28355324      10.08338583       1.80171774      -2.16642542       1.44427277      -0.83093458
Hf       7.90480868       1.89860083      10.68275492       3.21009691      -1.00364362      -0.75140031
Hf       8.39259571       9.80900775       9.66632855      -1.64167434       0.37711768      -1.19517529
Hf       5.25185379       2.04713585       1.27543083       0.13255450      -1.76968256      -0.08484004
Hf       8.22703473       4.07346989       7.29860177      -0.31848730      -2.79889535      -0.86294178
Hf       1.41760997       8.98438201       1.75265451      -0.51413679       0.61381192      -1.01529912
Hf       3.78535419       8.69984789       9.89403193       0.68164456       0.94795240      -2.29188221
Hf       6.95269554       4.47526129       2.52403220      -0.24632923       0.81559439       3.04596485
Hf      10.95396251       3.80676602       9.77425062      -1.67263839      -2.21506306      -1.44163121
Hf       5.24541517       9.09544247       1.38624304       6.89272547      -6.20975696      -0.64227658
Hf      11.09803313       0.84870267       4.81335447       2.50452856      -3.17578293       3.73138132
Hf       0.97038469       6.16620358       3.81806668       2.66789366      -2.09964986       0.43254623
Hf       8.81953768       7.78928227       7.28925012       0.11148074       1.33569703       3.23946447
Hf       0.90553252       2.02275691       1.96981298       1.35593327      -0.84053908      -4.02693159
Hf      10.27417058       5.45025865       1.31982718      -2.95543564       2.23916566      -1.48822735
Hf       9.74127500       3.55639501       4.29021839       2.40104673      -0.15370426       1.93714696
Hf       7.68870752       6.81722326      10.89959039      -0.18895116       1.47407390      -1.91223108
Hf       3.34715522      10.76842056       4.05023112      -0.78353848       1.10842503       0.70245931
Hf       4.76656870       5.49183484       6.17746225      -0.37702941      -1.27728662       0.04401883
Hf       3.69183941       3.71680605       3.38691012       0.06012453       1.11110067      -1.03358706
Hf       3.01845500       6.13943588       0.76273958       3.27891416      -3.31357983       1.01145261
Hf       1.89968692       4.15080110       6.76997920       2.17310823      -3.13585286       0.33632667
Hf       0.12781551       0.12142399      10.52821714      -2.05120205      -0.55816775      -5.78886875
Hf       2.61398128       8.05699159       5.79271070       1.16415045       4.21095713       2.91268106
Hf       0.35494398       7.44475903       9.47701886       1.74463479       0.44062167       2.78471106
Hf       6.04336551       1.66525834       5.55585172      -3.46286524       1.70714008      -5.11026170
Hf       8.41291946       0.68535307       6.99035626       2.52153125      -4.65512355      -0.69145489
Hf       5.17116715       4.51102364       9.35210682      -3.79437497      -5.08184797      -0.84645601
Hf       6.17004907       8.24314356       4.67045889       0.16936654      -2.77110154      -0.44408800
Hf       5.46147812       1.00707628       8.86528435      -3.51942539      -0.57061130      -0.89886476
Hf       2.41279013       0.29923897       7.60562858       0.74680869       1.34970253      -1.96703789
O        7.88955013       9.68622700       7.24013835      -0.75908089       1.02185776      -0.65982109
O        1.66654935       8.45197549       3.78410906       1.16920176      -0.28343340      -3.09519273
O        9.51919829       2.39036798       8.87782415      -1.36381259       0.75147673       0.43568309
O        2.88128496       6.21976053       5.62034178      -1.75604065      -0.71861805       1.67383651
O       11.05499822       7.23284147       7.70550401      -2.86157692       0.87062047       0.85309466
O        3.51104054       4.45931097      10.54466852       1.86322473       1.28241860       1.36387605
O        4.93988475       1.45846373      10.54420201      -1.30297453       1.59429627       0.45013618
O        9.09531696       0.06864223       0.09214935       1.35453916      -0.65884447       0.04413381
O        6.29021481       3.30275220       4.18119181       1.63874283       1.31963812       1.86492880
O        8.82260143       3.34053088       2.73049714      -1.94546067       2.80394787      -1.12066937
O        1.11646031       6.74008877       1.54487034       0.09583954       2.06741905       0.60210789
O        0.44152308       0.12658892       1.16925684       2.68914692      -0.99997734       4.16223234
O        7.78838202       8.70266517       0.61084192       1.28345603       0.51797279      -1.62463326
O        1.59521581       0.48909404       3.34711712       1.44559334       0.19465339      -0.10037884
O        9.73380517      10.25314241       8.37388454       1.76110224       0.39849859       2.37995360
O        3.38478650       3.81713033       5.34745354       1.82673339      -0.61845399      -1.35525219
O        7.12095439       2.45696322       1.20415137      -0.47169174       2.71352485       1.97198247
O        7.57526653       8.15793022       9.02568529       2.97699990      -2.87977836       0.16627143
O        0.35885833       4.40853486       2.48549855      -1.00245287       0.03825512       1.33667975
O        3.83407787       4.48401824       7.66730280       0.32508493       2.88483689       0.11796683
O        0.95373538       1.91126515       6.29101310       1.29771132      -0.77029219      -1.27214910
O        7.21616083       0.22609770       9.47425801       0.32895855       1.33937099      -1.33006487
O        7.88914826       6.19633449       1.54047981      -0.71420947      -3.27035800       1.12231345
O        9.83434582       7.19208890       0.08177694       0.12663993      -0.62998443      -2.30686173
O        9.10083433       4.31521591      10.88153466       2.14442252       1.36614189       1.30840962
O        2.43919906       8.52375622       7.79021474       0.51569631       0.15894642      -0.34922436
O        2.84111175       9.16800872       0.43962961       1.13835292      -1.56513149       1.88898573
O        6.32383921       4.36025182       7.49282970      -0.75310252       2.39115021      -2.22890064
O        8.80835732       5.78918855       7.38789297       0.09661203       3.06453441       2.72551004
O        5.11234775       4.33200461       1.82512334       0.37742851      -1.81475316       0.31334379
O        0.63950276       5.61121273      10.15292365      -0.62835848       0.37626925       0.68073863
O        6.38834705       0.11908466       0.87132587       1.21064285      -0.82538837       2.28459314
O        4.15528226      10.27726455       1.91769044      -6.28229698       6.90921570       6.20466007
O        1.20594810       0.60408096       8.97620586       0.58905550      -0.22302462       0.30928833
O        8.79668389       4.73106759       5.35760280      -1.09817013      -1.57680307       0.18720790
O        6.89243617       2.12183294       7.32001904       0.20030236      -3.66856674      -1.12568928
O        4.42330692       9.26773997       4.89769666      -0.71106052      -0.82497174      -1.59106081
O        4.24023269      10.44425105       9.04534414      -0.12255921       1.24836287      -1.82674120
O        0.07656668       7.50364274       5.24427577       2.09828862      -1.27561853       0.87453108
O        9.82022033       6.51973859       3.17059181       2.47423736      -0.55909728      -0.33114937
O       10.63857439       1.64404856       3.09918740      -4.33261938       1.94623935       3.95170842
O        6.23050826       5.87771834       9.57725128       3.27369558       4.10580628       2.92918406
O        1.71810186      10.38022650       5.63140186       1.82009415       0.27816982       0.58256973
O        0.94870328       9.33987170      10.52194491      -3.83147570      -1.07957904      -0.64282945
O        8.12785040       7.80789204       5.49804320      -0.93717273       0.14813453      -1.70486761
O        0.31315320       2.53017658      11.08509514       0.30220382      -2.01540205       1.83249791
O        4.87368914       2.03442544       3.16833013      -2.99221299      -2.23184741      -1.07868482
O        4.13952299       0.82489176       5.29294036       1.17774444       0.18962449       0.99714680
O        7.11991952       0.21201175       5.05738283      -0.83615317       1.76023820       1.96764991
O        4.62728225       7.01728046       1.68240926      -1.85594045       1.77940188      -1.57031337
O        0.82519244       4.58697875       5.32117923      -3.41267362       1.98375893      -3.81386466
O        6.32822030       6.15172254       3.95037313      -1.01739193       1.87187396       1.63270691
O        6.95389392       3.06207717       9.68456633      -3.69198781       1.76977057      -1.69312641
O        3.17146474       6.89148882      10.16182322      -1.18055578       0.70675268      -1.12852012
O        2.44155405       3.07680734       1.74316935       3.68022709       0.79937998       2.69759916
O        3.75299215       1.79151104       7.94592102       0.70345857      -2.00089529      -0.42453243
O        6.88100067       9.08068542       2.85236542      -1.77903355      -0.49181558       2.56571008
O        9.75678936       9.41256967       2.79901752       1.80389179      -0.73896306      -0.06844131
O        4.82566490       7.47508798       6.38455065       1.55737722      -1.61954925      -0.70508673
O        2.98381794       5.68700567       3.39501007      -2.06771172      -1.56272285      -2.23129623
O        1.00619647       3.46402862       8.29995808      -0.26783239       1.20845043       0.32696212
O        5.63994622       8.51767059      10.67850068      -2.68216515       0.04864794      -2.04294079
O        9.54539173      10.82364839       5.14024818       1.53422921      -0.74069157       1.16163354
O        9.43127519       2.05626479       6.09009319      -0.24791549       2.38250197      -2.28549777
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.62569109 stress="0.0469095413665894 0.008778300087151041 -0.023779471548509068 0.008778300087151041 0.033220499855642384 -0.007531860952991882 -0.023779471548509068 -0.007531860952991882 0.02792977677308522" free_energy=-2697.62569109 pbc="T T T" config_type=melt 
Hf       9.74306951       8.05547543       4.41123085      -1.59891602       3.18789408      -1.83537363
Hf       8.21752036      10.07888756       1.74545270      -0.92585375       3.16512913       0.81550143
Hf       7.96521544       1.91151729      10.66972896      -0.13435145       3.21605224      -0.76048225
Hf       8.46334257       9.72523882       9.62218056      -1.68127714       0.53584041      -5.03840377
Hf       5.21391005       2.05421659       1.22512601      -2.42635163      -9.37852223      -0.03425832
Hf       8.23595497       4.06995274       7.36402718      -1.74140062      -1.29142255      -0.99592355
Hf       1.37473889       9.03126342       1.79619148      -4.95452508       2.12509927      -5.07465121
Hf       3.74536004       8.71822085       9.89342125      -0.92783054       1.96816417      -2.97728374
Hf       6.94851849       4.47297561       2.52758212      -0.85476814      -0.36236550       2.50385267
Hf      10.89282299       3.71123069       9.73395634      -2.36825648      -3.08060984       0.17725564
Hf       5.32116435       9.05341866       1.47283469      -2.08923914       0.25953345      -0.76971139
Hf      11.08957675       0.81490922       4.84799886       0.65914975      -2.65653756       1.31286430
Hf       0.91278920       6.18219922       3.83125870       2.59638505       0.06975907      -2.07653894
Hf       8.74410795       7.73313153       7.23523733       0.57477300       2.59095496       3.33332693
Hf       0.99577418       1.99718736       1.94952466      -0.09495252       0.11598698      -0.03715556
Hf      10.35046314       5.46012090       1.25431135      -7.28742387       2.16637064      -5.09732442
Hf       9.79106687       3.59234741       4.30334344       1.15398789      -0.17133369      -1.55679507
Hf       7.70449745       6.82965543      10.91568300      -0.50115009      -1.23122485      -2.20405965
Hf       3.38006641      10.78637565       4.07992662      -0.45449186       1.88593276       0.74561740
Hf       4.75007667       5.49155837       6.16565188       4.78232519      -0.50761254      -2.48430520
Hf       3.75613287       3.81205292       3.37573053       1.09290749      -2.16007167      -1.18870781
Hf       3.04320038       6.21397058       0.78243299       2.01791209      -2.36428627       0.11224294
Hf       1.92077485       4.21939123       6.79393373       0.91993329      -2.23398892      -1.44395600
Hf      11.10643732       0.10680400      10.52289348       3.18883751      -0.05662929      -2.29516939
Hf       2.56465037       8.01038020       5.77834607      -0.25393826       8.12702564       2.67069870
Hf       0.38490883       7.59428093       9.50618498       1.56717397      -2.87650787       2.83990653
Hf       5.97906538       1.66368065       5.51181425      -2.78698155       1.95484516      -3.37153913
Hf       8.45931891       0.57208934       6.99062361      -0.11305198      -2.24796851       0.04128627
Hf       5.14599014       4.47749332       9.41092156       0.98931141       0.07528555      -0.97616473
Hf       6.16257224       8.24780055       4.66391986      -1.81561190      -4.55284514       4.58182570
Hf       5.51986034       0.98821627       8.85477799      -0.99858001      -1.08089224       0.54966448
Hf       2.39544083       0.39494091       7.53204378       1.01147738       0.87414645      -1.28120419
O        7.79652140       9.90240813       7.31615755      -1.51830188      -3.08291860      -0.36830173
O        1.92305375       8.54772785       3.34318699       1.94349633      -1.10743287       6.70069206
O        9.47283304       2.40179948       8.88095477      -1.41460789       0.22061924       0.39648693
O        2.96747319       6.28832356       5.85962440      -3.55925152      -6.01446738      -1.00587555
O       10.82108880       7.61694956       7.83996740      -2.39651920       0.17517658      -0.71622681
O        3.70461580       4.53223698      10.73437208       0.79853636       1.25143631       0.19414720
O        4.76454315       1.48103828      10.48579713       0.59834670       1.33526490       1.10756084
O        9.22836672       0.14978582       0.02799806      -1.69631101      -1.12412970       0.14450170
O        6.27210821       3.16940743       4.03948328       2.87250456       1.76114166       3.32451509
O        8.76965784       3.81452164       2.66120091       1.34881129       0.57451606       0.58166128
O        1.40607717       6.65553332       1.80954012      -3.78319532       3.23863734      -2.94988207
O        0.52642820       0.10937225       1.25510386       1.65108648      -0.81072791       0.40392437
O        7.88562111       8.64652653       0.61103119      -0.78223773       1.21696891      -1.37334965
O        1.79210596       0.75301140       3.41498560      -1.44577709       0.24326545       0.28399327
O        9.83638736      10.19763078       8.12436491      -0.10030417       0.20093283       4.84401105
O        3.66200441       3.68684453       5.45724842      -1.37677195       0.96031450      -1.36154797
O        7.05050533       2.42393995       1.25979195       3.93491255       2.73743411      -1.78106715
O        7.65093840       7.94644862       8.88233920       2.56374567       0.75297048       1.60448987
O        0.29958641       4.71285602       2.43210355       2.87662907      -4.75561984       4.65735602
O        3.78254702       4.81459350       7.56993009      -2.45796484      -1.31179610       5.29435993
O        0.96608713       1.75310924       6.27508333       1.43615984      -0.10101909      -0.30659484
O        7.27551184       0.14719491       9.33995322       2.33043727       0.70122129       1.53451650
O        7.90351067       5.92853709       1.43154508      -0.68884987      -0.31373087       0.83316100
O        9.69336460       7.10388722      11.06412449       1.94148291       0.93382498      -1.79139874
O        9.05870011       4.19521777      10.93338352       2.22400920      -0.17307202      -0.02191352
O        2.60857221       8.28745549       7.71777390      -0.19986138       0.56986228       0.83683941
O        2.76755584       8.80781738       0.67658778       5.38991508       0.02153658      -1.57522960
O        6.40775677       4.62284029       7.53595036      -1.27530378       0.91890803      -2.67889478
O        8.80285927       5.88574620       7.40280164       0.63747873      -1.81572574       2.02190529
O        5.11685290       3.67777601       1.82029318       0.18686641      11.89596095       1.00336099
O        0.30435093       5.46500838      10.20970085       1.17398624       2.84540212       0.85264818
O        6.69647693       0.24923795       1.12165245       0.75064637      -3.72297974       0.69832215
O        4.18111072      10.69082133       2.12156858       0.97331992      -2.99476216       0.43080496
O        1.22857330       0.56893007       9.10046546       0.59504398      -0.33113723      -0.68817086
O        8.82566629       4.70901242       5.26024686      -3.03216202       0.36962940       4.11686407
O        6.85035349       1.98318372       7.31334927       0.18720751      -1.50488706      -1.43193850
O        4.11700931       9.01837962       4.81815553       1.30941332       1.04081355      -2.08648190
O        4.14976478      10.54033630       8.94031677      -1.15961951      -2.33000288      -0.42045967
O        0.29382390       7.80944252       5.33665993       0.49770075      -1.41019656      -1.79183668
O        9.82785044       6.50634052       3.27430018       2.47484195       1.05351503      -0.48613669
O       10.38953993       1.87819323       3.28989918       2.46146532      -0.40355727      -0.14427519
O        6.27363825       5.97286302       9.75327309      -0.70823921      -0.73243148       1.58595359
O        1.84588350      10.33096156       5.78979013       0.71206082       0.49781552       0.08864101
O        0.85473232       9.21757778      10.53412894      -2.75063077       1.01263685      -0.58281716
O        7.99720028       7.40766223       5.45730251       0.42883800       2.89206927      -1.94591907
O        0.19942841       2.53838650       0.10305237       0.58512012      -1.91661796       0.91208065
O        4.85031720       2.04667934       3.18684848      -4.49486108      -4.56933306       0.96325108
O        3.96157216       0.90122508       5.45203661       1.88770381      -0.88736894       0.43092477
O        7.12924628       0.21294555       5.29306687      -0.72116132       0.29967577      -0.05244813
O        4.62475298       6.97660920       1.59768365       0.97607027       2.71685310      -0.53259544
O        0.49476869       4.90650848       5.15737333       0.76135101      -2.88059615       2.08536449
O        6.32726807       5.86190364       3.99813946      -1.70128809       1.52309391       0.33472841
O        6.90989455       3.20451089       9.38771422      -0.96731034      -1.94251102       2.83712560
O        2.94506614       6.94520883      10.08508637      -1.28940084       0.32954835      -0.67483420
O        2.66086424       3.02385853       1.64794025      -1.11141906      -0.57692304       2.68468688
O        4.04193135       1.61818711       8.02526322      -4.36836605       2.35415732      -3.75447904
O        6.75485582       8.86114896       3.00982067       0.07425954       1.82033554      -3.10673427
O        9.65513830       9.58823471       2.89044889       1.35951382      -2.54604964       0.04266316
O        4.92785955       7.40784017       6.20578210       2.81816659      -0.07303900      -0.02878916
O        2.83250907       5.67304524       3.20141615       0.68741529      -2.36698787       1.34968451
O        0.88743370       3.23385306       8.18646443       2.05614400       3.48249612      -1.43886458
O        5.55956870       8.66765845      10.50471657      -0.90215414       0.46351700       2.57549680
O        9.63858051      10.60964864       5.05786211       1.59603426      -0.09619949       2.05231165
O        9.21849891       2.00160555       6.00296471       2.25592670       3.41946799      -2.89700688
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.929728 stress="0.01614757995724712 -0.006640852595069899 0.002164958297960954 -0.006640852595069899 0.06297649882047261 -0.0038008580395832475 0.002164958297960954 -0.0038008580395832475 0.0316338631908715" free_energy=-2690.929728 pbc="T T T" config_type=melt 
Hf       1.02231640       8.73230979       3.81898770      -0.81356032      -1.30088248       3.43822295
Hf       8.74047261       0.05957860       4.10743240      -2.71444456       2.04166867      -1.52641753
Hf       9.43377290       1.77863414       1.62508136       1.86803507       4.13887342       2.39781413
Hf       6.71873170       0.21150925       0.24352342      -1.56041142      -1.11316495       1.48499032
Hf       3.64665055       9.16141959       2.39799164      -0.84899064       4.92196944      -3.82158301
Hf       6.81364457       4.85787211       6.60485041      -0.99555342      -2.06065887       0.12463752
Hf       9.84711465       9.00481661       2.03108056       1.69194350      -0.25833981       1.60698559
Hf       7.41589658       4.47158530       0.26849949       0.88110061       1.49998771       1.21908458
Hf       6.55374597       8.14811517       1.66962055       2.00161214      -0.62197305       0.87107105
Hf       5.77598497       1.65831867       8.55418358      -4.03073627       5.98417986       1.30284279
Hf       7.71241836       7.26211033       4.71498065      -2.60604861       1.07126604      -1.78575394
Hf      10.75407570       1.24264348       9.90001615       4.61112829      -0.74245198       0.71996013
Hf       1.86440829       4.49300823       4.25890233      -2.14946965      -7.05255778      -2.85268852
Hf       8.94213839      10.46720936       6.93680098       1.75670508       1.95285925      -1.63780989
Hf       1.11335746       0.44737046       2.46804795       2.11923738       1.64089993       1.47587476
Hf       1.17439079       4.66573714       0.55300907      -0.31379735      -3.68913579       2.79647189
Hf       9.61177960       3.16072023       5.38525176       2.25368915      -0.20713670      -1.45432600
Hf       8.99560003       7.52099537       7.69761343      -0.42981532       1.36555929       2.19060853
Hf       3.35323052       1.38542598       4.93227174       4.27001908       3.96872461      -3.08458810
Hf       4.38879115       6.32169660       3.54662995       0.57740843       1.01084100      -1.47212500
Hf       4.34015855       2.55743867       1.65712407      -7.15799365       1.60065938       2.73556271
Hf       1.53623357       7.85463027      10.48299907      -1.30408630       0.60876518       0.82847236
Hf       1.28012092       6.64105294       7.10217691       0.26645467       2.48770054       1.51036211
Hf       1.67168197      10.72537420       6.92143390      -2.90081651       0.91296899       1.25982838
Hf       5.61099969       7.68759789       9.27339252       6.71887592       0.85302565       3.32577257
Hf       3.76602378       5.53699293       9.67469053       0.56341877      -4.22472833       1.13895025
Hf       6.49545550       3.14352299       3.33145070       3.20030872      -1.43321668      -1.27536976
Hf       5.80354019      10.11258916       7.27954115      -3.48772818      -2.12796030      -2.78330328
Hf       2.24264135       3.21341969       7.95268675      -0.81607665      -1.59573551       0.44490977
Hf       9.15783324       9.42493720      10.38604277      -1.58431875      -4.40343681      -4.29719754
Hf       3.26711503      10.96736402      10.14903239      -4.09911019       1.22379569       2.93741979
Hf      10.25896446       4.40258675       8.71968924      -1.82850162      -2.54624409      -0.57818336
O        1.76302481       5.88939909       5.40695849       1.06209037       3.29457043       1.20788661
O       10.77856416       8.98341800       0.14758300       1.44557697      -0.05697562       1.14750311
O        7.93698601       4.36220472       4.42344065      -1.60326557      -1.75131239       1.42773273
O        1.99501887       7.93139711       8.57485399      -2.27656701      -1.32798033       0.60246154
O        2.61968548       6.30927687       0.18299747      -0.73626121       0.67841149      -4.11184477
O        6.32914510       1.92694101      10.46835497       1.41194813      -1.69916949      -2.82093113
O        1.52917515       9.48188245       1.99996710      -2.88356211      -0.78875640       3.61275773
O        9.57190141       2.07224933       3.59493854       1.81497253      -0.25292104       0.10225786
O        4.85989321       4.35046110       3.43037467       0.18498960      -0.07012870       1.37990621
O        3.12506162      11.02150233       2.87700139      -0.96975603       1.75021839       1.42646794
O        0.09568950       6.50702251      10.58182218       1.22412320      -1.90861269      -0.42089431
O        9.22598196       0.13725246       9.95300573      -2.79764894       0.81221655      -0.56193195
O        1.19999310      10.90925738      10.23050710       0.78532392       2.36206933      -2.42039511
O        4.80583610      11.03699358       9.04061984       2.21416442       1.08625297      -2.04957778
O        9.68699296       0.89906225       5.57856733      -2.20009681      -0.77090276       2.64509604
O        6.06999137       8.09428409       3.52360888      -2.94710755      -3.16391593       3.95974044
O       11.08898916       4.09141355       4.50426368       0.21783574       0.71787704       0.94946401
O        0.11383209       3.44914816       7.16784146      -0.62367278       0.34820411       1.04166690
O       11.01534872       0.83742701       0.98377387       3.74261736      -1.65755242      -0.29426749
O        1.17946609       8.59377742       6.11003140       0.32737523       0.70480798      -0.61332454
O        2.12561123       2.38316228       3.49307700       1.74279491      -0.18409282      -0.29406782
O        6.69273907       9.72977396      10.18101979       1.51630375       1.38967904       1.56209779
O        6.74210998       8.40294225       7.70783700       0.64637183       0.90618967      -1.36198702
O        8.55247459       8.46617639       0.89356342      -3.89951810      -0.02777513      -0.53983267
O        8.39202557       4.46560830       9.59419427       0.12341456       0.66932717       0.97370571
O        4.16894535       8.60066823       8.86397457      -1.61407480       3.16621378      -0.82852771
O        4.64665987       7.63438394       1.96133971       0.08602250      -3.67136206      -2.11727045
O        3.66477759       3.27693807       9.44209523       0.30647890       2.42295356      -1.48641481
O        8.63793996       3.69908987       7.08942296      -0.85840594       0.79918547      -0.36743192
O        7.94927301       6.17876259       1.41380802      -2.95332401      -2.87317326      -1.06384869
O        2.41658919       5.27290896       8.10642392      -1.02335616       0.88346567      -0.12959163
O        5.77343550       3.63802688       1.24120174       1.03676778       1.92699308      -0.13297824
O        5.90600286       6.19047634       5.24974527       0.91876901      -0.35429043       0.23076567
O        2.52607662       1.15944868       7.92440789      -1.51031060      -0.85169590       0.90638898
O        1.76574201       0.62685133       5.19631095      -3.90514869      -4.43239599       2.20362184
O        2.63638933       3.37258459       6.02206043       0.98065078      -0.73131850      -2.27811309
O        9.57462616       2.38428890      10.85047596      -0.09251908       1.58866547      -1.03094877
O       11.00727887       0.05819884       7.57383156       1.29375889       0.58690280      -0.67841457
O       10.66414849       7.55833898       3.21881532       1.43227286       1.74591131      -0.19629267
O        7.23994286      10.27079338       5.59453887       0.61192944       0.12186316       0.98395483
O        4.26582956       1.26971496       0.44598181      -0.55559941      -5.68463853      -3.81788627
O        5.19452844       6.18334173       8.34470509      -0.78253082      -3.41106228      -2.66033401
O       10.80397032      10.53251748       3.72551602       1.01657332      -1.58664292      -2.22282067
O        9.72227759       9.42469683       8.29854311      -1.22957512      -3.44145418       1.77910341
O        9.33263057       8.77944656       5.85485389      -1.58224355      -0.65564341       1.07285531
O        8.86939542      11.02237959       1.68574003      -1.95407315      -3.16508822       0.11289177
O        4.38713848       0.67254225       6.50625377       1.32299093      -2.26270490      -0.83589851
O        8.24286510       6.22956469       6.32695051       0.58377449       1.31381420       1.54840960
O        7.46035080       1.33775883       3.35055175      -0.04139006      -1.55703864       1.95994637
O        7.98032672       8.58701880       3.35716309       5.99764036       2.84671579      -2.60497581
O        3.00110981       5.80475367       2.29139747      -1.92179659      -1.36592160       4.68162505
O        5.21381064       6.11190855      10.89228884       1.66656909       0.82386500      -1.17083381
O        5.17605596       1.42211213       3.35081843      -2.11503795       4.32895788      -0.16259621
O        3.00549834       8.29804583       3.99464252      -0.25813752      -1.44545650       0.43558133
O        5.61631080       3.44293557       7.39724206       1.89460151      -0.73520743      -0.24226902
O        0.64609933       3.13032930       9.63163939      -0.30164852       2.09698675      -0.34782183
O        0.30926006       3.38460767       1.94679569      -0.61193667       2.95676743      -2.62546352
O        6.80222373       0.45731579       7.62210350       6.43668484       1.14292891       0.53404568
O        8.33273577       7.58536748       9.55048058       0.59121561       0.09319060      -1.51652918
O        7.78439958       2.65903952       1.39908196      -2.19919187       3.79249993      -0.31667638
O        2.48037838       3.31601909       0.66974229       2.17720445       1.07380781       0.47537002
O        5.50396610       9.93409340       1.49847177       2.02689153       0.60672524      -0.81449369
O       10.48419544       6.10487901       7.75119603       1.13926523       1.68841831      -0.45461673
O        2.75949765       9.59402233       0.24771990       3.32931517      -2.74758735      -0.61169794
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.92778674 stress="0.06967633507488016 -0.007080784673000267 0.008702644801443855 -0.007080784673000267 0.07441752830001101 0.007584410140707504 0.008702644801443855 0.007584410140707504 0.05439493112593546" free_energy=-2689.92778674 pbc="T T T" config_type=melt 
Hf       1.07077072       8.57548111       4.13951144       2.05190849       0.55330863      -0.78360232
Hf       8.81769985       0.16805581       3.90156504      -4.16413708       0.62350755      -1.10073666
Hf       9.45548230       2.11720393       1.55803304       0.34298024       2.07118421       1.94185006
Hf       6.62092502       0.12337545       0.33802065       1.77917297      -1.93351681       0.44191476
Hf       3.62180698       9.14490546       2.18375342       1.22402272      -0.79412077      -2.07834467
Hf       6.63497442       4.58129488       6.71924275       0.77570909       2.30775076      -1.60751070
Hf       9.92132912       8.98373167       2.02435293       1.47764582      -1.76487981       2.41168732
Hf       7.43364808       4.63422248       0.23377502      -0.96953262       0.41147490       5.02620572
Hf       6.75914005       7.98167737       1.62711434       0.36566400       0.73941687       2.31109088
Hf       5.79237648       1.88574325       8.74243351       1.78306459       2.70982554      -0.93857152
Hf       7.54854681       7.29400931       4.82712774      -0.74143866       2.20433060      -0.01823502
Hf      10.73868841       1.13191257      10.06598488      -2.75603435       0.61379191      -0.71012577
Hf       1.95147901       4.45036641       4.02250941      -2.53101335       3.40856715       1.90732827
Hf       8.95051291      10.49681622       6.88549172       0.87626703      -0.12990202       0.13361256
Hf       1.39172031       0.45126960       2.32541462      -3.65937926      -3.63723426      -0.36528072
Hf       1.31323350       4.64927333       0.64989817      -1.83178418       1.06489674       0.74682067
Hf       9.73114028       3.37141520       5.48067135       0.51755737      -1.85197676       0.19583470
Hf       8.86405666       7.48233844       7.82015560       1.19049590       0.39953331      -5.54221773
Hf       3.35399171       1.36844000       4.77101210       0.08645978      -0.46765040       2.71824502
Hf       4.29470367       6.38406970       3.59361287       3.16700350       1.76324990       2.19300529
Hf       4.10818271       2.38760146       1.50908000       1.63967810       4.52368704       1.51972955
Hf       1.31817639       7.87199523      10.23304858       1.78984095      -1.35322488       0.28090306
Hf       1.11478409       6.73363437       6.97387111       3.70340938       2.43170675       0.19661578
Hf       1.46870119      10.61615801       7.07978419      -1.02193609       3.60581371      -1.15697936
Hf       5.80098938       7.85864381       9.43123253       1.13783243       2.00336240      -2.44920377
Hf       4.15315864       5.27830348       9.70516065       0.28101853      -0.21984279      -0.88548508
Hf       6.52549943       3.03426126       3.51687414       0.09669853      -2.69616600      -1.83730412
Hf       5.90376250      10.14724433       7.05488120      -0.84606414       1.11130235       1.16170421
Hf       2.07063698       3.37260258       8.32051519       0.69161431      -4.44071024      -4.51582260
Hf       9.14386914       9.25810220      10.19525391      -5.41656298       0.73589721      -0.41504176
Hf       3.17486427      10.90095794       9.77494816       3.49503714      -0.86610179       1.76569342
Hf      10.05629302       4.54818042       8.81090057       1.81985306      -1.48531289      -0.59777764
O        1.99430499       6.22252649       5.22693058      -0.83557892      -1.15330940       0.85963244
O       10.68876158       9.29660175       0.07103154       4.96476399      -0.78260594       1.50656468
O        7.38928372       3.75817752       5.05410359       2.52051105       2.24784268       1.19055797
O        1.45057137       8.39052329       8.20760980       0.59450667      -2.47068870       5.37721415
O        2.72459245       6.45990419      10.37967379      -0.34486730       2.95755047       2.19120252
O        6.90441338       2.19899675      10.30543700      -1.60067695      -0.23764718       0.61087582
O        1.67007017       8.90623575       1.94910292      -2.02315665       2.27548792       1.45107625
O        9.86913761       2.13194211       3.63110865      -1.03378980      -1.04992309      -0.17703008
O        4.47906102       4.68137746       4.50691846      -3.04858849       0.02483809      -2.90379907
O        3.23056594      10.98024737       2.94559241      -0.67618705      -0.65971356      -0.15858918
O        0.29741925       5.77756878      10.33889979      -0.93002408       2.50037989       0.13207970
O        8.93208509       0.18776465       9.92077842       2.00632821      -0.95961223       0.91072904
O        1.44606322       0.33613883      10.46230489       1.96513493      -1.39339574       0.17169875
O        5.55690759       0.03525352       8.92894669      -1.72099185       0.29486601       1.28277691
O        9.10700760       0.84156340       5.65463563       1.71915814       0.43083506       0.44341417
O        5.93508490       7.92476600       3.94813777      -0.33435023      -0.71983931      -3.76891185
O       11.03701502       4.44445305       4.53092819       1.08232454      -1.16286761       1.32646598
O       10.99716037       3.00136562       7.50940870       1.56483521       1.52404249       1.02503582
O       10.82330795       0.88132663       0.87480015       2.49978237      -2.00263281       1.77298193
O        1.41087634       8.98322129       6.20203513      -1.39329440      -4.15144050      -5.04609994
O        2.37679474       2.02267493       2.56112266      -1.02553680       3.04589567       0.06334435
O        6.97058399       9.34978060      10.51569722      -2.29668315       1.16249335       1.73276251
O        6.95116550       8.40059003       7.98266493      -2.98261119       3.79827303      -4.02588423
O        8.69195864       8.22604740       0.78989815      -2.45402260      -1.61016531      -0.25868862
O        8.49163109       4.89676130       9.78658426      -0.27842698      -0.30013892      -0.20644654
O        4.33622276       9.18535157       8.58519241      -0.41163906      -0.36253522       0.18542462
O        4.80293163       7.01957314       1.56886874       0.99449433       1.79844471       2.52066925
O        4.24663066       3.37258781       8.88859110      -0.29965682      -0.59233990       0.98806001
O        9.01938473       4.25153757       7.13808899      -2.19944203      -0.10679141       0.09107167
O        7.96995797       5.83270164       2.00770850      -2.27235543       0.09660149      -2.59122568
O        2.36779942       5.16737120       8.71750409      -0.25048376       2.42304370      -5.45005673
O        5.67054663       3.86826597       1.97149130      -1.85918611      -0.08955960      -2.69140920
O        5.67346465       6.24920611       5.52332084       2.61542446      -0.52185180      -0.29942714
O        2.33673128       1.27626932       8.30234895       1.13997597      -3.06447823       0.42019942
O        1.34765319       0.23810334       5.20144812       2.12899050       0.78613559      -0.21372733
O        2.78958179       3.02550509       5.82863867      -1.29013714      -0.61661592      -2.18949509
O        9.65417029       2.72683525      10.85739097       0.59859179      -0.02119972      -4.32649437
O       10.79653147      11.09001338       7.68850281       0.68374362      -0.09730008       0.21337348
O       10.59623702       7.79492227       3.64654647      -0.59851012      -0.30837962      -1.40125581
O        6.91836271      10.05725836       5.51107672       1.80626083      -0.75106673       0.49591175
O        4.43210719       0.77319608       0.21738406      -0.28864301       0.58769967      -0.41375778
O        5.00200416       5.96654136       8.07128813       0.94319028       0.14930917       2.28950584
O       10.76470503      10.42752265       3.19640850       1.52635197       1.38744628       0.12022824
O       10.11931691       8.78127572       8.68298643       0.54707764       0.01038206      -2.44684141
O        9.07353881       8.46627880       5.84286290      -0.77053053       1.90950751       1.42737814
O        8.28613016       0.17676800       1.63925883      -0.03615260       0.47053222      -0.93920985
O        4.31431598       0.36829017       6.12232028      -0.04929569      -0.51869225      -0.13509228
O        7.96731263       6.37887333       6.47326249      -1.80182219      -3.28449564      -0.02898488
O        7.07097714       1.12931800       4.01097061       0.94856257       1.20730933      -1.63771956
O        8.29344260       9.02085135       3.10112531      -0.91430375      -0.18419948       0.55474311
O        1.47986012       6.16705474       2.58058536       2.17833012      -4.62914532       0.16646930
O        6.16096456       6.19994583      10.45631634      -0.90619901      -2.46665633       1.85208510
O        4.62198436       2.32740973       3.47585055      -0.65093533      -2.01723324       0.06864399
O        3.05953469       8.16580480       3.83614818       1.49302077      -0.97789140      -0.01048156
O        6.69623079       2.56542155       7.14016640      -1.96334703       3.01551141       1.20353577
O        1.23965248       3.61755641       9.93632932      -1.98276146      -2.85354958       3.43084269
O       10.98350373       3.55526106       1.56042668       3.29686307       1.87023215      -0.26851763
O        7.63799673       0.39709153       7.70418500      -2.19414738      -2.26353489       0.30351787
O        8.08294811       7.43164831       9.38010999      -0.36602304      -1.45025873       7.08872232
O        7.63706360       2.80073483       1.70935457       0.61743968       1.00421216      -0.03430171
O        3.49100780       4.32488122       1.01343027      -2.90003890      -2.64955712      -1.55053919
O        5.82257015       9.89203993       1.84737511      -0.29245142      -0.58561186      -2.15027910
O       10.43278633       6.29640274       7.29620168       1.76928240      -1.72176185       1.64211856
O        3.31838230       8.99568811       0.07855735      -1.28314809       2.16784599      -1.73665019
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.02327449 stress="0.0756204303489984 0.013501264086102437 -0.016484864662930927 0.013501264086102437 0.0591841146156862 -0.002843191493909983 -0.016484864662930927 -0.002843191493909983 0.08295663379087051" free_energy=-2692.02327449 pbc="T T T" config_type=melt 
Hf       1.63728038       8.10766661       4.18283448       2.82303401      -0.18905404       1.02297162
Hf       8.94979715      11.01354777       3.69638356       0.20634288       2.65133379      -3.70437207
Hf       9.32791726       3.03802234       2.03775366      -0.35912640      -3.06751459      -0.10253857
Hf       6.62525079       0.99346518       0.86304276       1.54680028       0.11962563      -2.93980650
Hf       3.81420853       9.86224714       2.58307642      -4.55542359       0.20837614      -1.03376666
Hf       6.98718932       5.28274910       6.87541887      -0.96847620      -2.88941403      -2.90851898
Hf      10.31076321       8.52478576       2.26228722       0.34950518      -0.66246835       1.38934082
Hf       7.54974163       5.29985882       0.57471891      -1.49076773       1.52495956       1.78709866
Hf       6.63514503       8.85091228       1.55126897      -1.50047858      -0.76198995       1.83429638
Hf       5.91130020       2.18400433       8.44374324      -0.86721102      -0.98067053      -0.97647682
Hf       7.56922855       8.33444153       5.00312056      -3.11919383       0.08579491       1.29327285
Hf      10.63467359       0.83033816       9.51692649      -5.49855024       0.09049916      -1.33122857
Hf       1.30273335       4.07124220       4.81840600       3.05993946      -0.14735851      -0.22497631
Hf       8.58152664      10.60299209       7.27640854       1.41959775       5.58648167       2.63791028
Hf       1.01133219      10.96136026       0.69369405       0.47436621      -1.52637741       4.31122444
Hf       1.05082640       4.78177949       1.48723198       6.12980564       3.02174693       1.28111068
Hf       9.31520052       2.67789432       5.40366893      -1.58224413      -3.43362096       0.68757156
Hf       9.80462844       6.85723252       7.37528697       3.10173503       1.66456096       3.83829441
Hf       1.73772784       0.77705757       4.23760624       1.65201380       1.96312367      -1.31864306
Hf       4.86115101       6.56066232       3.16087685       5.24092550      -2.40438590      -1.12396865
Hf       3.73373115       2.36460027       1.56263317      -2.01379497       2.08442256       0.74443465
Hf       2.86207384       7.76897052      10.71543253       0.06678235      -0.81846320       0.83584081
Hf       2.96359327       6.37180192       7.25302704      -2.11835441      -1.47174196      -0.27767659
Hf       1.15126176       9.22264286       7.47100212      -0.98429184      -1.64918038      -0.35104961
Hf       5.69931777       8.20103855       8.29574949       1.07910581       2.52848424      -3.44228039
Hf       4.05446770       4.49551095      10.29558685      -1.92358601      -1.44856115      -3.46311346
Hf       6.20484874       3.57735388       3.79262842       1.43108990       0.60224012       2.42926654
Hf       5.33216333      11.02435848       6.08536333       0.36369011       6.46163529       0.02207640
Hf       1.57053541       2.19097688       7.75629766       5.50083287       1.30252457       2.22372621
Hf       9.27671663       8.93650794      10.60404829      -1.64572751      -0.06462963      -6.66415611
Hf       3.49212643      10.93976538       9.47679938       2.50766924       2.78126915      -1.14497156
Hf       9.43155320       3.93049279       8.99789071      -6.10660989       0.58414630       4.57682336
O        2.87327664       4.86152022       5.92732572      -2.05092918       1.37517785       0.62552909
O       10.93480526       9.10428940       0.49422510       1.37543404       1.81408085      -2.10604077
O        7.72959594       3.62148165       5.79450322      -1.36053406       1.49362850       1.72515832
O        2.30462559       9.11128472       9.18556617      -0.21557935      -0.50716165      -1.28809285
O        2.85837463       6.05807414       9.29769016       1.52448932       0.58554644       1.50409976
O        5.31015237       4.82895957       0.69271071       1.81697747       1.21587665      -1.69182721
O        1.79035066       9.18728815       2.05713417       0.24354142      -0.64957311      -1.79831418
O       10.43373690       1.86229744       3.30748840      -0.68427994       1.17335062       1.87755032
O        6.41442009       5.53525584       5.01214876      -1.61068675      -0.54870606      -0.97544755
O        2.35924151       0.69293341       1.98880872       1.57055148       0.45041598       0.59528563
O        1.71611886       6.58538059       0.69088021       0.67012084      -0.08838181      -0.54033548
O        8.04856408       0.08292700       1.91199712      -1.76229158      -0.92366540      -0.68913908
O        1.58132435       0.93736708       9.87250381      -1.06526195      -1.82901734       0.07554021
O        5.54518318       0.62110759      10.14339673       0.16228251      -0.85118390       0.98824228
O        9.74509894      10.89515754       5.38168252      -0.37600573       0.69118789       4.06820891
O        6.22016795       8.18301970       3.63963612      -0.78938335      -0.20122563       0.35420307
O       10.63677611       3.89847730       5.75741397       1.83253162       1.56907368      -1.05172374
O        9.64871345       1.31465246       7.77555376       0.67038909      -0.25276065      -0.20201477
O       10.50753140       1.17244266       0.58015720       2.43418423      -1.15859154      -3.41015030
O        2.39990756       7.99810032       6.09169088      -0.29690194       0.84669496       1.79377952
O        1.86178139       2.91933043       3.11511018       0.94131291      -0.87928500       1.01285374
O        7.48349783       9.28036974      11.09574001      -1.87560220      -1.22902422       0.60498422
O        7.54887292       9.08421879       7.56361954      -2.97116351      -2.16738648      -2.30874755
O        9.11481876       7.17423554       1.37473500       0.31996869       2.12458393      -0.90934101
O        9.11762348       5.64243483      10.05074099      -1.92498286      -3.04563097       1.98020080
O        5.06655386      10.13300221       8.27241564      -1.59409253      -2.52342531      -1.62760380
O        4.15854528       8.48350692       1.23126618       3.60699920      -2.82407016       0.24360689
O        3.93795840       1.66147228       8.16548146      -0.36542129      -4.30045622       0.65778987
O        9.09598318       4.93952309       7.50069351      -1.21381208       1.24686989      -1.70465902
O        6.69405908       6.83748591       1.71240810      -1.32340170      -0.20614919      -1.59348296
O        2.83584029       3.34665172       8.88009850      -2.69059057       1.30704453      -0.45183395
O        4.52874837       4.65586678       3.19399220       0.56501059      -0.32793891       0.34607348
O        5.02391404       7.22813304       6.43552369       0.86385568       0.86049831       4.51948289
O        1.67437206       0.06377874       7.25017488      -0.75802044      -1.23850125       0.74007184
O        1.87595153       9.96460940       4.04085971      -1.64940051       1.17300046       2.69261250
O        1.71007488       2.23669101       5.69065923      -0.55589719      -1.04633867       0.65759784
O        7.45485742       3.10952638       9.36697151       2.35092180       0.93449014      -0.94035307
O       10.16585343       9.86088415       8.61771163       3.42250394       1.93897117       0.25296207
O        0.10427895       7.40866590       3.49113965      -2.86737872      -0.33497126      -0.74112388
O        6.75763100      10.57619807       4.77531621       1.01719478      -1.80185240       1.62852890
O        4.65962486       2.54886965      10.92035944      -1.39961119       0.38642715       2.78405513
O        5.46422553       4.37161612       8.31846832       0.64156551       0.79780565      -0.50406215
O       10.53204830      10.67454679       2.54038483       0.41646800      -2.69358089       0.71097091
O        8.19500802      11.05850771       9.79848550       3.79723877      -0.20486692      -0.30695371
O       10.93723600       8.02910549       6.33028106      -1.01188125       2.78579397      -1.02249852
O        8.19229404       2.40517801       0.61051414      -1.28565953       0.76333232       1.55906787
O        3.66498074       0.10330484       4.59918944       1.71459204       0.65474052       0.31088263
O        8.24740979       6.79963793       6.16016960      -0.80914694       1.16237390      -0.47303875
O        8.11815965       2.43067547       3.80097652      -0.03378852      -1.09079732      -1.10728727
O        8.77534637       8.94410384       3.74893551       1.41137626       0.02374065      -1.74904706
O        1.22017101       5.30420025       3.38294367      -0.32330011       0.92384678      -0.13448421
O        4.94126184       7.18142391       9.61299597      -0.29855785       0.91592017       1.88374630
O        5.36750427       2.04571344       2.88657618      -0.90369848       0.61565709      -2.93675887
O        3.53537905       7.70177126       3.58624923      -2.56811538       2.14401019       0.93651749
O        5.49944229       1.97591527       6.21985727      -1.98403580      -0.98228475      -2.10535308
O       11.00126211       3.06569373       8.61469930       4.56802799      -2.49003945       0.55535489
O       10.59572153       4.19488766       0.88557366      -5.61571734      -2.00166392       0.10471119
O        7.02591690       0.92723170       7.22946260       2.39636815      -3.92869064       1.33652302
O        8.95384580       7.84936514       8.98775233       0.99324981      -1.53453171      -0.16430245
O        7.51431372       4.38063699       2.46759844       1.53759468       0.47923461      -2.31980985
O        2.36187152       3.73157821       0.50869880       3.14080741      -0.45955570       0.46869442
O        5.56939952      10.73276750       1.97846197      -1.33091159      -1.77553766      -0.66208102
O        0.91118352       6.68838164       7.95035187      -0.03465302       0.07411709      -0.77400156
O        3.10232013      10.13462033       0.15390566      -0.62426346       1.82356008      -1.21269202
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.95290625 stress="0.04932477516151758 0.015489652631186367 -0.0028382614756476666 0.015489652631186367 0.027837797363270578 -0.002314302232264854 -0.0028382614756476666 -0.002314302232264854 0.06844310729939719" free_energy=-2698.95290625 pbc="T T T" config_type=melt 
Hf       0.85784861       7.55164766       4.80606269      -0.43305379      -1.33717001      -4.67302354
Hf       8.82438339       0.21693688       3.99200474      -0.93232554      -1.90723142      -0.56046380
Hf       9.30730749       2.75490507       1.10720096      -4.12372507       1.54799840       0.08911652
Hf       7.48625401       0.05175688       0.46491369      -4.71728857      -2.41715132       1.94613300
Hf       3.23648107       9.80413261       2.61098340      -1.76680026      -1.18380883      -0.01858828
Hf       5.84578304       5.48421505       6.53957072      -0.45407180       2.31180471      -2.21430331
Hf       0.00131823       8.77208280       1.46340507       2.14029317      -4.72603890      -0.99800092
Hf       7.12673846       4.91606839      10.29271915       2.89678540       4.11186901       1.06283614
Hf       8.01724024       8.04610546       1.85280140      -3.12284288       0.15224338       0.57405958
Hf       6.22987192       2.35440269       8.47550005      -0.35380187      -2.45371748      -6.19625869
Hf       7.11233395       8.16263786       5.19691908       0.01413605       0.68386375      -4.50343235
Hf      10.92479406       0.29251023       9.66677185       2.26426590      -3.99474428      -1.20739020
Hf       2.05071832       4.27231672       4.95624204      -3.23026392      -1.28572839       1.74813539
Hf       8.21804086      10.22427719       7.49351914      -0.19217885       2.64349751      -3.27428922
Hf       0.63598738       0.67468253       1.60543694       2.99161480      -2.63186640      -0.23627293
Hf       0.91365958       5.38411614       1.80393155      -1.25874867       2.72428818      -1.02626475
Hf       9.17726073       3.72922044       5.55119795       1.62161118      -3.41525738       0.16244431
Hf       9.23628351       6.33118275       6.80432713       2.87852899       0.59524834       2.19132212
Hf       0.73707318       0.87173718       4.91046416      -1.38761931      -0.77145495       2.12759144
Hf       4.40578012       6.62476707       3.56654472      -1.37958975       3.62373002      -0.45677533
Hf       4.01251098       1.87072040       3.04822092       1.83106649       0.60645262      -1.41098081
Hf       2.92484292       7.56890321      10.99010474      -0.81780954       1.25097294      -0.68170306
Hf       2.37365991       6.63487035       7.82201231       1.09610834      -1.04537040      -1.02501032
Hf       2.48463984      10.02032263       7.60481018      -2.12350959      -2.51641360      -0.47701313
Hf       5.41172545       9.43235094       8.67519248      -2.61170579      -0.72486471       2.04362502
Hf       3.67120954       4.30615905      10.42551821      -2.61758031       1.28493005      -1.19432516
Hf       6.99385109       3.65927265       3.35882286      -2.12908869      -0.11408026       2.40469468
Hf       5.37258889       0.51022151       5.68654949       0.01945041       1.42168146       3.23714855
Hf       2.16804179       2.32036132       8.01494801       1.49740082       1.26207224      -0.87409762
Hf       9.04678877       8.22257067       9.71254518       2.93841096      -1.95916790       1.67647536
Hf       3.84932432       0.66684893      10.67769240      -2.90435442       0.97060122       0.38125862
Hf       9.54085170       2.74225687       8.66783784      -1.14151618      -2.27271287      -3.95801151
O        1.36222808       5.74515441       5.90680881       1.32548419       1.61356854       2.91921275
O       10.65919937      10.51973121       0.40598954       1.24885272       1.46677141       1.52238073
O        7.74746628       4.83867176       5.28091727       0.21857551      -1.84920905      -1.54207570
O        2.29707412       8.35500730       9.10457097      -0.68752694      -2.37626926      -3.42377812
O        2.88524918       6.00458139       9.72538155       1.52408990      -0.14742922       0.63702248
O        5.52660863       3.62858016       9.74690433       0.98409348       3.10296740       2.45381726
O        2.05319316       9.03191498       0.96355542       1.59242227       2.62315304       1.03368297
O       11.04010332       2.31911307       1.53130921       1.12875896      -0.85124813       0.48163301
O        5.24272196       5.07439935       4.16887315       1.38131827      -2.39877849       1.29570436
O        1.92656580       0.71077599       3.31069743       1.51262044       0.26243149      -2.59184514
O        0.87078639       6.97330241       0.16554376       1.83827138      -0.71758843       3.13373175
O        8.25936479       0.80924956       2.03847453       0.13303068       1.90766397       2.51932968
O        3.10035601      10.35808836       9.56773347       4.03317142       2.78155882      -0.92849489
O        5.86123675       0.55105239      10.26463433      -0.69017012      -0.35053484      -0.61672859
O        9.99380540       0.50447877       5.83661144      -1.38935364       0.57429429      -2.89623389
O        7.31767527       6.82111718       3.54566205      -0.13458034       2.85333971       0.02496742
O        0.31753073       4.16057382       4.23801999      -1.86304899      -0.97356643      -0.18169285
O        9.35133908       0.35067752       8.39814463       0.06274451       2.25805031       0.85127315
O        8.74741096       1.09389664      10.81436317       4.36649628       1.93848567      -1.75637080
O        1.89899715       8.01944850       6.24287456       2.27263091       2.66330925       4.44994266
O        2.75010090       3.53854632       3.36427770       3.33111300      -3.08802699      -1.97848248
O        8.25416997       9.54129766      11.03150664       0.12376480      -0.86309068      -1.35945934
O        7.29826366       8.74451182       8.57299005      -1.42529073       2.10539617       0.96897596
O        9.62296663       7.64627263       0.40640807      -0.42029755       1.28477614      -0.45074642
O        7.65757206       5.84819456       8.71027162      -0.65583769      -2.12636201       1.65252366
O        4.37569042       9.76177646       6.80021018       0.56734656       0.86188379       3.20958424
O        4.21383087       7.56612870       1.82687431      -1.39598221       0.47067639       0.73154078
O        4.28434902       1.68551800       7.26095438      -0.65501169       0.18693964       0.32458403
O        9.66037921       4.18309184       7.50526331       0.64062953       3.78295702      -3.54783097
O        7.28690024       6.83322745       0.13624847      -0.38253589      -2.87094924      -0.29113229
O        2.54829729       4.32332041       8.14434999       0.10907965       0.11723465      -1.35617236
O        5.28186085       2.26139341       1.54175183      -2.00359048       0.95664931       2.03767939
O        4.44847115       6.67556294       7.20051596      -1.89385676      -1.10444695       1.05827517
O        1.62174359      10.65156993       5.77106229       1.18497503      -1.26559949       0.38226125
O        1.07053347       9.08896786       3.14933327       3.54867150       1.51599069       1.77839996
O        1.42789697       2.30468479       6.13691361       1.15173084       1.79277580      -2.22315852
O        7.88314294       2.58385760       7.15891323       2.18915757      -1.06570627       1.42581160
O        1.25943052       0.42840670       8.00855648       0.59281459      -0.37924001       2.07557743
O       10.64349419       7.36542038       2.71533044      -0.01424171      -1.76540472      -0.20698887
O        6.89344006      10.41607904       5.40293873       2.57311534      -1.22370583       0.58464258
O        3.11222626       2.63507400       9.87358945       1.47957079      -2.78213416       0.46495556
O        5.98091654       3.77368966       7.03791177      -1.80008604      -1.79257488       2.14288214
O       10.45654293       0.05908932       3.11378529       3.20058569       1.88052131      -0.06544765
O       10.83990883       9.51740167       9.14103064      -2.38182807      -0.05478090       0.84285959
O        8.72259005       8.58023363       6.67890726       0.43488535       1.18574655      -2.11229885
O        8.58228561       3.16354751      10.21936528      -2.33803871       5.12433196       1.73793901
O        4.35456406      10.99089825       4.29049308      -2.81316707      -0.36689975      -3.72383249
O        7.40603256       6.71311247       6.49218704      -4.56848786       1.67634960      -0.95159975
O        8.77791096       2.71716605       3.76135934      -0.87440826       0.47635729       1.01533411
O        8.81584692       9.41156301       3.44652293      -1.58537715      -0.58406632       0.36365229
O        2.08886387       6.30379437       3.53886455       1.93958348      -0.27520987       0.30885070
O        4.63861301       8.28702252      10.10084209       1.88175514       1.42959873      -1.81509210
O        3.79693731       0.31030782       1.58660291      -0.96903485      -1.80983754      -0.06548141
O        5.04141573       7.98237259       4.92311614       1.23217774      -1.51665790      -1.57075722
O        5.89529934       2.08875058       4.26738893      -1.16753693      -0.05011121      -0.06010050
O        0.31066259       2.61018833       8.50157398      -1.51673898      -0.61330415       2.74406060
O       10.51137101       4.40282778       1.13413438      -1.00055089       1.16202521      -0.18809655
O        6.31727008       0.50347933       7.67371899       1.93553574      -3.34258651       0.75681942
O       10.26215972       7.03211804       8.12210444      -0.11064416       0.98837679       3.09399718
O        7.50150302       4.02005757       1.62980422       1.34010445      -0.20943265      -2.20197843
O        2.59541373       4.79294841       0.90787663       0.44428422      -0.17632730      -0.11554935
O        6.46861560       9.33444896       1.90666247       2.01731825      -0.19709075      -0.63225074
O       10.33759234       6.78544901       5.29819237      -2.61055403      -0.86146487       0.61766100
O        1.76704380       1.00983825      10.77150741      -2.68478021      -1.42902087       2.55347461
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.00190806 stress="0.02947808199598964 0.011825655426515633 -0.0028034370066873466 0.011825655426515633 0.011866436904132862 0.0011634473476895713 -0.0028034370066873466 0.0011634473476895713 0.03091070405538151" free_energy=-2693.00190806 pbc="T T T" config_type=melt 
Hf       0.69814023       7.57137017       4.61331682       1.58842499      -1.14294891      -1.24240153
Hf       8.78221019       0.20493512       3.90363468      -0.80275414      -0.65341596      -0.98202361
Hf       9.33301544       2.73302696       1.05272099       2.78614325       2.80130360      -1.77267316
Hf       7.50061509       0.21812304       0.59078141      -1.51593020      -3.28065467      -0.59089416
Hf       3.33022300       9.76783766       2.64483761       0.59749483       2.25506145       0.46547524
Hf       5.82831578       5.46214911       6.35814505      -2.61020192      -1.73618317       2.84773196
Hf       0.18985484       8.88703085       1.25735111       1.03045483      -5.69446327       2.66491252
Hf       6.99330327       4.68474144      10.38649318       4.22229075       4.88909213       0.52395387
Hf       7.94869398       8.02559722       1.82632283      -3.09963475      -0.08941914       0.12785025
Hf       6.25240570       2.38257003       8.35405351      -1.44996089      -1.72371277      -0.79074923
Hf       6.98262440       8.21337131       5.04183792       4.33405045       6.39038125      -0.05112068
Hf      11.05536654       0.14761344       9.74057757      -0.22566702       4.77039095      -2.07974983
Hf       1.87592021       4.32463431       5.06835293      -1.16239553       2.40456280      -6.24260708
Hf       8.20563779      10.45013619       7.46566313       4.27331496      -2.12592983      -2.57106362
Hf       0.75762363       0.71308933       1.63650408      -0.55832785       2.07995626       5.12087507
Hf       0.76808035       5.38536150       1.81253600      -1.40692821      -1.51215136      -0.94563621
Hf       9.31432470       3.78051737       5.57204396       3.76198064      -5.62901596      -4.23583328
Hf       9.18336835       6.32128974       6.69793922      -1.93891122       6.54842686       6.41418745
Hf       0.74114571       0.81429498       4.94048543       1.64396429      -1.23525732      -0.75697844
Hf       4.58192300       6.76238419       3.68736858      -1.41320045      -3.52073486      -3.00352547
Hf       3.99920166       1.81267840       3.04147418       0.36059279      -0.11857574      -1.48344266
Hf       2.93121523       7.45985219      11.08364062       4.80075161       1.88869940      -0.81787369
Hf       2.23907166       6.62061013       7.66931680       5.24974952       2.38056108       2.74258872
Hf       2.47864418       9.90211078       7.75707473       1.76738594      -1.38175785      -2.46959466
Hf       5.47221241       9.39443508       8.66251484      -1.30182344       1.78893096       0.67083734
Hf       3.62993981       4.25764408      10.62109991      -4.23899006       0.09372681      -1.02808715
Hf       6.96011594       3.67454098       3.31248328      -0.62534664      -2.79600976       0.17825718
Hf       5.32556509       0.50944644       5.63584803      -0.40742300      -1.28631288       1.02708702
Hf       2.41158020       2.28894773       8.00982428       0.89557613       1.20572117       1.53983402
Hf       9.07821802       8.16586367       9.85888949      -5.90127163      -5.91782611       0.56353367
Hf       3.86981867       0.97040179      10.76298527       2.83873670      -3.43502740       3.26561017
Hf       9.29707215       2.66024812       8.55291211       9.83249044      -3.29661178      -2.81634792
O        1.31629580       5.68095526       6.41650239      -1.69460406      -1.84279508      -3.19238417
O       10.81629730      10.51531946       0.51337512      -1.27512825      -1.32750147       0.63562940
O        7.76007173       4.52680724       5.03712428      -2.81001237       2.64440704       0.08584109
O        1.94763163       8.26294137       8.87123536       0.08456922       0.05073232       0.92000757
O        3.53043493       6.06847121       9.96254487       0.06491896       0.00227119      -0.21476101
O        5.35790370       3.64608352       9.99980894       2.07074047      -1.47341538      -1.20873872
O        2.26926377       9.41374972       1.08061654      -2.74150310      -2.68808345      -1.28472272
O        0.12266446       2.52117138       1.51327292      -2.03615566       0.09819324       1.51651862
O        5.20362161       4.73726340       4.50641052       0.68718678       2.72239606      -0.14912282
O        2.09600459       0.88135896       3.00730618       0.40649189      -2.09568208       2.05045826
O        1.25985738       6.70156678       0.33048506      -2.61853438       1.21785534       1.20643135
O        8.67391369       1.09891330       1.99938340      -1.60645568      -2.33962894      -1.60533766
O        3.32300931      10.81572382       9.57994249       1.24120434      -2.68551203      -1.54037481
O        5.88537710       0.53361057      10.56342246       1.40611602       0.49765982      -0.81755149
O        9.87057735       0.68070329       5.32986876       1.61421357       1.17193664       3.68721686
O        7.28716660       6.91748123       3.80226719      -0.61684591      -2.40125149      -3.50792129
O       11.05174653       4.05893721       4.22699613       1.44905084      -0.10392450       1.61056386
O        9.65272033       0.55641637       8.18695982      -1.37932312      -2.28121448      -0.28541837
O        9.41462887       1.55137316      10.38612130      -1.57192615      -3.17470350       4.52205976
O        2.45672030       8.15196255       6.27222773      -3.12726265      -1.12045698       0.08232274
O        2.71903931       3.14785054       3.29070891      -0.49213232       3.36773003       2.78084140
O        8.29014737       9.60320603       0.19855370      -1.14921263       1.69528267      -0.45182176
O        7.21813895       8.67834843       8.57851187       2.72905510       1.30079383       0.54477651
O        9.64196849       7.76286479       0.72002734       2.64269774       1.18941352      -0.24981005
O        7.77160542       5.40813321       8.62487723      -3.13916615      -0.04268040      -0.05306237
O        4.40661129      10.27146249       7.03992554       0.11173385      -2.80731746       0.08736542
O        4.39669716       7.22511728       1.80284680      -1.38762951       1.67037860       0.55162384
O        4.30853892       1.47776860       7.40545775      -1.26467599       0.77602833       0.37089097
O        9.65109776       4.53905125       7.26147832       1.48037280      -1.62306380       0.86411088
O        7.47880229       6.29655513       0.34305196      -0.81926371       1.14434003       0.38150072
O        2.88260651       4.27274136       8.44285088      -1.61133829      -1.69672148      -0.60691745
O        5.17510217       2.09656940       1.57127205       0.23030798       1.83196016      -0.73252575
O        4.19175693       6.53697026       7.22736674       2.58424326      -2.42778218      -1.84365017
O        1.90578765      10.61563541       5.84881247      -2.35881749       2.10348691      -0.55440259
O        1.13354803       9.15126399       3.46297519       0.24323102      -1.01272306      -0.80897435
O        1.62875424       2.70877808       5.74503901      -0.44873010      -6.13030246       4.43936035
O        8.26984317       2.31979973       7.02978394      -3.91098014       0.40194564      -2.67588422
O        1.61701328       0.41967452       8.28675050      -3.01046590       1.08907146      -0.01535682
O       10.94159221       6.95867643       2.69572523       2.35154927       0.90287223       1.63234587
O        7.27629224      10.64758548       5.53273102      -2.46613868       1.90636839       0.13774362
O        2.86684291       2.36027983      10.09380923      -0.22197110       4.08843031      -2.64642874
O        5.39793518       3.36763813       7.11056765       2.32997864       4.15454829      -1.30384174
O       10.74440249       0.28473039       3.28201682      -1.45963172      -1.65157476       0.36611768
O       10.18695813       9.39364424       9.44380488       4.83316190       6.04527618      -1.40370720
O        8.91161361       8.86823370       6.37941193      -0.70109977      -0.63933456      -0.29551493
O        8.36155300       3.37813950       9.79476097      -6.99108463       3.35259269       6.57994722
O        4.14164572       0.06198412       4.01414843       1.32058118      -2.55462364       2.65785233
O        7.01656592       7.01787659       6.52333894       0.58059437      -3.05311130       0.61392625
O        8.49843981       2.50818251       3.75633081      -1.29436495       1.63086019       0.98864468
O        8.04602315       9.31956561       3.61259563       3.85630186       1.04991240      -0.17723977
O        2.66134930       6.24512836       3.68896971      -2.30654834       0.48264220       2.22584675
O        4.62547019       8.37923008       9.92688148      -1.13746158      -0.12395383       0.93056427
O        3.88541889       0.00384393       1.38124738      -0.25227384      -0.74688076       2.14774591
O        5.10819802       8.22969473       4.73781489      -2.16567637       1.08991256      -0.15660442
O        5.73992150       1.94367962       4.24371308       0.75301749       1.35819212       0.76864809
O       11.08985154       2.17704500       9.13172332       3.62159997       1.93448382      -2.01638841
O       10.23224929       4.68204168       1.06405508       0.80942411       0.15707812       0.41807142
O        6.56130888       0.07876994       8.01997732      -1.52450819       3.17588989       0.74311956
O        9.92865356       7.25833059       8.36662897      -0.15517678      -2.70254528      -2.30064849
O        7.47852638       3.72469740       1.20192045      -0.16741001      -0.31507148       2.48012658
O        2.84383928       4.80834348       1.23529183      -0.86003955      -0.11224606      -1.54047237
O        6.55915771       9.30680600       1.90607711      -1.23828857       0.94501538      -1.85403893
O       10.27361299       6.19697849       5.16044597       0.15032714       2.16716670      -0.04507376
O        1.27521268       1.15231696       0.05263714       3.03453268      -1.16382837      -7.76165454
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.10301333 stress="0.03048191665386708 0.0027760884425957547 -0.01442460150146263 0.0027760884425957547 0.050842872191784766 -0.006770614917962982 -0.01442460150146263 -0.006770614917962982 0.021181475206556707" free_energy=-2683.10301333 pbc="T T T" config_type=melt 
Hf       0.40951125       8.31016999       3.98288757       1.85584912      -5.75959124      -0.03936001
Hf       9.66687792       0.42985288       3.38909072       0.40879859       2.52236687       1.74019694
Hf       8.61992478       2.43805189       0.57796837       0.90658026      -1.46508130       1.06024652
Hf       7.16741183      10.22256776       1.37803901      -2.81629850      -2.53903044      -2.05416195
Hf       3.38454536      10.15239616       2.90407332       3.09405055       1.09359369      -5.26915474
Hf       6.45655697       5.54491950       6.42869842      -2.72009152       3.27149479      -3.10468054
Hf       1.06080728       8.34869098      10.91601034       6.83219009      -3.08887809       8.29796579
Hf       5.41417419       5.42338443       9.28342816       3.58125364       1.89701980       2.36284919
Hf       7.01243964       6.35964355       1.68210336      -3.72865628      -0.02464590       0.55469243
Hf       7.30834284       2.65065633       8.13203889      -0.97940587      -2.03990617      -0.88568858
Hf       6.60634235       8.95313304       4.38707716       0.85176009      -1.49273327      -0.25255569
Hf      10.44923838      10.85379429      10.59648571      -1.63789838      -0.15931513       0.50809714
Hf       1.29522386       4.35075211       4.80611400       1.52131532      -2.42243575      -1.15366416
Hf       7.62144828      11.02461551       6.55054415       0.09202515       0.65086506      -5.00441844
Hf       1.36928483       1.51429747       0.88380092       2.02858042       2.67119652       5.18071357
Hf      10.98977418       4.97002765       1.95900871       2.73840881      -0.09526304       0.37268846
Hf       9.62162530       3.55646810       5.53147156      -3.52738798      -2.95990457       1.37197371
Hf       9.08496743       7.05473313       5.73218754       1.08985425       1.75864395       5.46237755
Hf       1.08704816       0.18771478       5.01956161       1.81726174       5.08981374       0.76765321
Hf       4.03320660       5.77450458       3.97968165      -0.73850949       1.55407100      -2.48578667
Hf       3.54498028       2.15407636       3.53398063      -0.87690292       0.98039629       0.98240458
Hf       3.89821838       7.37581512       0.28966107      -0.68096172      -2.28593828       2.97158305
Hf       2.92229799       6.37804383       7.23051180       0.43884573      -0.35584017      -1.29098155
Hf       2.30293627       9.66628756       8.35518636       1.14717491       1.20787261      -1.00966993
Hf       5.69353993       9.34932786       9.24031716       4.32262024      -2.94339624       3.59790022
Hf       1.82571725       4.47242335      10.57705600       1.04230653       1.51900823      -0.99017474
Hf       6.86955228       3.28865559       3.36471322      -2.92662967       1.77730265      -3.31949478
Hf       4.23654537       0.32984372       6.70644981      -2.50006708      -4.06744628      -3.04206257
Hf       3.65359433       3.00565707       8.21549749      -0.58007558      -0.37950547       2.00521425
Hf       8.65086474       7.19195638       9.75215924      -4.41038375       3.33506524       1.27003277
Hf       4.99434295       2.27956321       0.46287849       3.14775980       2.72738122      -3.94346173
Hf      11.08278402       2.61379190       8.99870777      -2.61697458       0.66624015      -2.41195969
O        1.16623074       4.67630316       6.67970466      -1.12610770       0.75078541      -3.02247287
O        0.97068336      10.15674948       0.91058861      -2.36955850       1.20643431      -3.26660111
O        8.19876309       5.38683079       5.40217687       0.91018262      -4.14827083       0.65687731
O        4.71365576       7.26791505       8.48149593       0.16759105       0.88024365       0.81178920
O        4.24112328       5.29612062      10.64972121      -4.00468434       1.03134114       1.66927039
O        5.34474422       3.20032096       9.42695130      -0.85771722      -1.08926707      -0.48197509
O        3.01312412       8.82015381       1.35550245      -0.81293228       0.05849263       2.37391832
O        1.36560528       3.33915079       1.77628326      -1.81559442       0.82615323      -2.54325960
O        4.81516397       5.15178464       5.55587538       1.92411781      -0.65138375      -1.46041777
O        1.46809917       2.28759074       5.12142893      -1.53213098      -0.16644120       0.95442622
O        1.75483989       6.28495524       0.53779217      -0.29794704      -0.14032545      -2.99589295
O       10.63131327       1.38244964       1.86831987      -1.30762721      -0.91371877       2.60066167
O        6.06166394      11.01448823      11.05907185       0.53543616      -0.96880691      -0.64399694
O        6.77319823       2.04830768       1.49062651       3.62185279      -1.64325412       0.16583439
O       10.11002035       0.80364588       5.56760756       0.46422729       0.70634594      -2.38149395
O        8.54754780       7.88420081       4.29328203       1.81674621       0.85409970      -4.38385162
O       10.64107589       4.09855438       3.67207081      -1.01078142       0.33642572       3.75389051
O       11.01315046       0.60066732       8.72323028      -1.23853662      -1.95339551       1.65643702
O       10.84565202       1.73011195      10.81414280       0.20767457      -1.02032398      -0.34039409
O        1.84343098       7.73129859       8.04892907      -0.21964739       2.69257795       0.01150317
O        3.17034656       3.87990407       4.33145957      -0.34265235       1.61231265      -0.42238197
O        8.84332060      11.02501360       0.87332387       2.79610839       2.39496937      -1.88501796
O        7.49875360       8.62587523       8.55033764      -2.45002661       1.43601937       2.43929838
O        8.22304707       8.62544715       0.09779468       0.31070783      -0.10725678       0.14056585
O        6.99437602       4.49183696       7.93461059      -0.16010554       1.80827389       0.49794580
O        4.79888220       9.96854475       7.78674046      -2.49285824      -3.34446243      -0.63485904
O        4.98049314       6.49817692       2.17337456      -2.99805346       0.75423313      -1.28894728
O        4.66017778       2.00327355       6.90153757       1.45044872       7.78663674       0.45629145
O        9.75236517       3.65621568       7.54088571       0.27699153      -1.93942468      -1.85592216
O        6.93037535       6.22655059      10.65163224       3.44798376      -1.64228772      -2.04251479
O        2.23899136       4.98349325       8.40199878       1.46972379      -1.23844895       5.82496672
O        5.52522865       3.89173378       1.30715642      -1.21929530      -0.02639745       1.01801460
O        2.95136059       7.11351777       5.11773938       0.07605825      -1.98248901       0.27871075
O        1.71502989      10.63988029       6.69306130       1.44302105      -0.78986691       1.21701676
O        2.14947534       9.67617947       4.17498477      -4.09903798      -4.06787283       0.88453143
O        3.55748664       0.63118943       8.75330931      -1.50530623       0.00828847      -1.17734058
O        7.61096534       2.16493483       6.19719242       0.91422296      -0.22906006       4.60220898
O        2.92573395       8.89362619      10.03874856      -1.31313657      -0.42741654       0.70005577
O       10.77029360       7.08578318       1.77985128       0.34360753      -0.27767459       1.44062382
O        5.69855969      10.80370385       5.52976446       4.00887986      -1.16319494      -0.15126838
O        2.74337982       2.84464545      10.92650549       1.97409924       0.57324053       1.36487005
O        4.55234491       5.15185962       7.61796033      -1.04075023      -3.18270968       0.58060549
O       10.80859332       9.94551291       4.33084445      -2.08934408       1.11905300      -1.64276147
O       10.86103475       8.92418929       9.93294590      -4.32389615       1.89908063      -4.01834027
O        7.90844857       9.16582345       5.82783749       0.44741717       3.07823749       3.23488969
O        8.35299242       2.62435670       9.72761169       0.70479176      -0.88187178       1.88519066
O        3.45659189       0.41333919       4.70440708       0.73747445       0.80301296       0.20294414
O        5.93824084       7.53500868       5.43460590       0.15582001      -1.51646855       0.38108798
O        8.20383362       2.33018980       4.23863656       4.34646472       1.69407275      -2.24547615
O        7.88151982       0.10681610       3.42605923      -2.09867078      -3.36052658      -1.43953723
O        1.75816244       5.35314496       3.12626800      -1.43580677       2.67728688      -0.04225448
O        5.53960350       7.96961242      11.05845151       1.16772907       3.28917691      -1.73125642
O        3.74846955       1.28406138       1.32127847      -2.70933518      -2.71222014       4.63293011
O        5.31453757       9.71855683       2.28059853      -0.48934259       1.38333228       3.58825052
O        5.16137477       2.81793840       4.23519860       5.11928091      -0.76809326      -0.95654168
O        1.85750327       2.49914409       9.04153220      -1.71347805       1.21919552      -2.53674685
O        8.94174952       3.82406711       1.83827349      -0.07056718       1.67966383      -1.12265020
O        6.72262917       0.54079016       7.97902915      -0.58618696       0.51670323       3.55615947
O        8.79341077       6.81231368       7.95507184       0.80080089      -1.40437634      -2.32329970
O        6.65712845       5.45693397       3.35687207       1.38945391      -4.16710526       0.88569549
O       10.55885366       4.05677471      10.46474518       3.27493966       1.41994796       0.45248901
O        7.08331667       7.87814717       2.68808068      -0.15908569       3.38237739      -1.29692165
O       11.02570525       7.00766490       5.61873732       0.75878505       2.31917743      -3.36543054
O        1.94301462       1.20655001       3.09406290      -3.34882987      -4.91620051      -3.46943995
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.60665079 stress="0.0362268866281537 0.004884062860742999 0.00045940996794253063 0.004884062860742999 0.07527978977734438 0.00024092760123241465 0.00045940996794253063 0.00024092760123241465 0.0525264307926169" free_energy=-2690.60665079 pbc="T T T" config_type=melt 
Hf      11.06742228       9.01831098       4.49614974       1.27226572       0.81319813      -3.54080883
Hf       9.96758318       0.53256325       3.21529995      -2.85822913       2.09820537      -0.42522843
Hf       8.34254081       3.25671829      10.07202053      -0.49082173      -0.72739676       2.21539444
Hf       6.51133085       9.93184171       0.48570695       4.23473138      -2.08024172      -1.55427228
Hf       3.65938662      10.67266197       3.09413443      -1.52000978      -0.76528219      -3.02367417
Hf       7.27243998       3.06821189       7.07532290      -4.39519500      -1.02731354       2.01146276
Hf       0.90906479       8.73566489       0.43752098       3.86328562      -0.47644152       3.05485775
Hf       5.15529847       4.89409442       9.36389698      -0.19826775      -1.65948854       0.24091569
Hf       7.01593002       5.77412960       1.64360759      -2.98675442      -1.10994774       1.44680375
Hf       7.65752786       0.03268161       9.10196840       1.88785975       0.58001394      -0.62380634
Hf       6.57282458       8.81321669       3.66831674       1.44214715       0.67761422      -0.08383739
Hf       9.69805303       0.16213568       0.05440744       4.01715983       0.19032427       0.31614691
Hf       1.55701260       6.13589951       3.88582453      -1.44299388      -0.47709609      -1.29335900
Hf       8.62861775      10.11211743       6.00506901       1.92230045       2.54625867      -2.17241628
Hf       1.21727709       2.32272752       1.60197998      -0.31013027       0.30489687      -5.17228467
Hf      10.08358510       6.07848930       0.98321306       1.29871485      -0.65327772       4.13714768
Hf       9.90628150       3.77223992       4.58874216       2.43077453       4.45853618      -6.05908677
Hf      10.11484407       6.55480695       7.54633100      -5.40228735       3.36989809      -2.03952081
Hf       1.73555390       1.03219565       5.35150418      -1.31129544      -3.23763477       3.65106335
Hf       5.50443550       6.19717465       5.72231151      -0.53404537      -2.55175228       2.21531513
Hf       4.25431087       3.18443062       4.12519357      -0.50424281       1.28493157       0.03207989
Hf       4.12209349       7.28174430       1.37154940      -0.02556966       1.37821459      -1.78683672
Hf       2.10418429       6.26302914       6.89330088       1.90606436       2.72337198       0.49174967
Hf       1.18059737      10.48644158       8.54338053      -0.90925710      -0.07560184       0.52350824
Hf       4.07211213       8.71722074       8.81750114      -0.48680341      -1.43953642       2.39118375
Hf       1.99031600       5.20017932      10.14704973      -3.30490618       0.21724353       4.31431617
Hf       7.17989009       2.97765589       3.62585185       1.79476813       0.96856676       0.94384714
Hf       5.89715205      10.65482273       6.71843580       1.06048160       3.87420580      -2.08106237
Hf       2.49175279       2.23470723       8.71467959       2.46117258      -0.43429136       3.72593527
Hf       7.17267595       7.53754883       8.86915939       2.38993529      -1.22339988      -0.08922683
Hf       5.68680707       1.91199868       0.76639047      -0.39274266       2.71963105      -2.34776386
Hf      10.99046850       3.14524453       7.58818986      -1.81404795      -3.46829272       0.74206213
O        0.46486504       5.88247363       8.43198074       1.16268064      -0.29673927       0.94465508
O       10.74535395      10.65663123       1.96037681       1.45477712      -2.22359922      -5.93454946
O        8.37845223       3.81538169       5.56163123      -2.81824367      -0.79227515       2.12405194
O        5.29699700       7.15039253       7.46274978      -0.15904631       0.98416613       1.65469352
O        3.71817637       6.42033755      10.51623960      -3.65217000      -1.51610665      -0.20932642
O        3.88123529       3.12340929       9.97153963       1.33290606       1.46540899      -0.13117483
O        2.52405019       9.34131155       1.44816329       0.46094359      -1.14088566       0.94858830
O        9.57899914       4.47523796       0.19826836      -1.97627739      -0.81292032      -1.20226863
O        5.94720361       3.33459720       5.42689792      -0.81002941      -0.16445837      -4.34025703
O       10.91459092       5.91686456       3.11681650      -0.13222454      -2.97917157      -0.96168863
O        0.60516349       6.65506270       0.15226121       1.18769573       1.37976602      -1.35769070
O        0.43773546       1.31756738       0.06793624      -0.98175429       1.33669295       4.09825926
O        6.21800545       0.25581141      10.39820970      -3.42618036       1.56189713       2.56047053
O        7.82344005       1.67586468       0.60576806       0.87508120      -0.52914302       0.53436094
O       10.63816009       0.07765076       4.79394730       3.81124468      -2.35608177       5.56207701
O       10.80023590       5.43337242       5.87506178      -0.73793561      -2.51140120       2.09346854
O        8.30744302       4.41102636       2.99637140      -0.52378644      -0.28799920      -0.53269868
O        0.35844270       1.00568075       7.43649357       0.73009470       3.21346953       1.41313986
O        0.89200228       3.25441251       9.39175220      -0.28477054       0.21826764      -3.96067491
O        2.88486154       7.86090728       7.61957835      -2.54852064      -2.38912330      -1.74292314
O        2.40264009       3.96411253       4.08859794       1.21194269      -0.12625720       0.22994488
O        6.54897113      10.23857562       2.37965823       0.76907387       1.32855964       0.23922592
O        6.00039657       9.05783140       9.38682474      -0.09053294      -1.14860281       1.87681825
O        9.06226448       7.60812630       9.40841529       0.83812907      -2.15161952      -2.33946115
O        7.07313608       1.96266182       9.18397959       0.41169122       2.81772840      -0.59700277
O        4.55717462      10.31375610       7.92959082      -2.54233642       0.17842060      -0.07907919
O        2.70816029       6.24857954       2.40747713       1.89139860       1.91893255      -1.59818093
O        5.96923434       1.49664483       7.05294540       0.53357108      -2.51079845      -1.01107193
O       10.81544225       2.56805822       5.56522814       3.68385383      -1.47463331       3.53050849
O        7.34250595       4.80303248       9.34687035      -1.75031087      -1.23049406       0.02279764
O        2.70042743       4.80457841       8.48471374       1.78951258       1.33355300      -3.98969757
O        6.40491816       3.94372647       0.84458661      -0.34839063      -2.03390631      -1.34231588
O        3.39193844       6.48720349       5.38631385      -0.20053060      -1.83981991       0.36182999
O        1.99885647      10.60094955       6.67785650       0.21454594       0.50248175      -1.06547473
O        4.65896963       9.27423191       4.09709676       0.08452827       0.44791916      -0.00257764
O        2.09640112       0.41869507       9.74732841       1.68731575       1.15917315      -2.98633333
O        8.28877527       0.44959816       7.30621577       1.03682815       2.26911840      -2.87276242
O        2.16106924       8.65229093       9.87549270       0.51169890       1.46643781      -0.77580037
O        0.29809480       8.22742993       2.77843930       0.61954752       0.18141880       0.16613192
O        6.95775385      10.47235741       4.90083549      -1.69909968      -1.15602388       2.79543170
O        1.04895181       4.00489198       0.54914192       2.45668592      -0.16704669       1.34496118
O        5.29631589       4.23715783       7.46759715       1.95468653       1.98444257       1.72948789
O        1.88679223      10.63291340       3.78932942      -0.93224151       0.30564289       1.54451144
O       11.09175057       9.90909233      10.45918294      -1.81638504       1.68119668      -2.67030825
O        7.50909503       9.52036701       7.50434917      -2.45024015      -2.59750176       0.79177788
O        9.59844862       1.10928038       9.48953489      -2.15058376      -2.20527928       1.87128159
O        3.50933577       1.18775809       4.44704463       1.62030520       1.47516450      -0.77348080
O        6.99356440       6.68934499       4.80240236      -0.33175894       3.40584385      -1.19357044
O        8.63304749       1.62050378       3.96639232      -5.17174684       4.28599968       1.00152572
O        8.92900001       9.73923490       3.61683132       0.75437525      -1.28353553       2.75728709
O        0.80043629       7.47704821       5.47336980       2.65284572      -1.11503567       0.47017121
O        5.80741456       6.37528031      10.92413761       3.56692711       0.28982570       1.08367806
O        3.54441113       1.40415481       1.31320673       0.39292388      -0.11180873       1.62955281
O        4.91345016       9.34575306       0.89399417      -6.02989223      -3.95965173       0.13207065
O        5.61600679       2.18762756       2.66762276      -0.34915512      -0.09588413       2.44733221
O        3.16859893       2.31119394       6.97297186      -2.50723171      -0.46265203      -2.14027838
O        8.51353286       7.05033738       1.71240177      -0.12539651      -1.00924245      -1.39394551
O        8.39112287       9.66011463      10.54279703      -0.69450513       3.62983695       0.63445325
O        7.66888738       6.43326178       7.37003550       2.90210332      -0.46767602      -0.86295434
O        5.39001617       5.11937795       3.18796122      -0.18128489      -2.62308153       0.81683206
O        9.13018550       2.95228750       8.21330566       1.91435371       3.18544463      -2.06016211
O        5.89487403       7.45499848       2.35183788      -0.40510221      -0.71286515      -1.02730967
O       10.05796290       8.83434661       6.23301953      -0.83839043      -1.63890689       1.99411475
O       10.87400008       2.49787774       2.96303679       1.05772566      -0.68269730      -0.41107668
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.51909419 stress="0.02600133190009909 0.0015975869618681182 -0.009892313833718377 0.0015975869618681182 0.06873417695672819 -0.002598092816958923 -0.009892313833718377 -0.002598092816958923 0.05402298048562312" free_energy=-2690.51909419 pbc="T T T" config_type=melt 
Hf      11.06105897       9.02655599       4.51417559       2.72475660      -1.32303043      -4.72884158
Hf       9.94417191       0.51907710       3.22288452      -2.87060391       1.79136686      -0.25867936
Hf       8.32194760       3.23704944      10.07138696       1.50146543      -0.73878991       3.93602566
Hf       6.47040967       9.91064126       0.47897631       4.05739413      -0.24636963      -1.59723401
Hf       3.69678975      10.71505455       3.13127798      -0.83413332      -1.32407453      -2.59106732
Hf       7.28274164       3.08597072       7.12451642      -4.69381101      -1.80916208       1.19444793
Hf       0.95570394       8.69500973       0.44568558       2.73021597       1.17784781       2.24390214
Hf       5.11315825       4.87421263       9.34340207       0.70931882      -1.47463048      -0.58630413
Hf       6.99031905       5.77113193       1.63539512      -3.48148224      -2.75401956       1.94528524
Hf       7.67367578       0.06038233       9.11988451       3.24472373       0.05823411      -1.90278993
Hf       6.57320790       8.81580115       3.67615522       0.71870494       0.42994898      -0.63325665
Hf       9.67851880       0.18393938       0.04755984       1.16922218      -2.03813328       4.92965229
Hf       1.53062156       6.09000311       3.84164678      -0.09532273       1.03947471      -1.52393960
Hf       8.67948271      10.07733253       6.05253011       1.68209066       3.12768666      -2.16134212
Hf       1.24730758       2.35296406       1.57441777       0.62169132       0.61715882      -0.28141801
Hf      10.06285082       6.05683489       1.02966594       2.23589905      -2.24973184       3.77481734
Hf       9.85920605       3.80786743       4.57731010       3.52012735       3.86212331      -5.08319660
Hf      10.07718269       6.53302780       7.59294449      -4.25100176       2.15824914      -2.71575869
Hf       1.75566539       1.05772698       5.30740518      -2.16585525      -3.18050828       5.70879330
Hf       5.49392247       6.20014177       5.75624270       0.78212358      -1.01225014      -0.66778435
Hf       4.28901824       3.21125486       4.12003996       0.11432316       1.47277866       0.18152805
Hf       4.17281072       7.27641853       1.40605706      -5.40543879       1.70296889      -4.30969533
Hf       2.07905594       6.25897539       6.86515776       1.90614571       3.32564887      -1.30710803
Hf       1.15119689      10.51204867       8.59412209       0.95454450       1.59056277       0.51254380
Hf       4.03817927       8.72724293       8.83918054       0.77226601      -1.22423446      -0.71675230
Hf       2.03446498       5.20834203      10.14454279      -3.32892499      -0.22736509       1.59364011
Hf       7.18909012       2.93314803       3.65863720       2.17475034       1.85644051      -1.90520923
Hf       5.96267077      10.68805615       6.68549561      -1.78319235       3.04570777       1.76260806
Hf       2.46285191       2.32018182       8.70594740       3.10748356      -2.15006080       0.86722525
Hf       7.20945197       7.50340194       8.82792720      -2.12656199      -0.56597350      -0.14365880
Hf       5.65138372       1.90463415       0.77267015       0.44120405       2.20660867      -1.31040208
Hf      10.99895788       3.12099421       7.57964239      -2.71507809      -2.70160397       0.98212334
O        0.48241261       5.73435292       8.37092042      -0.05510165       0.31045235       1.10764587
O       10.62849244      10.75674158       1.71536755       0.61511732      -1.03370522       0.80209010
O        8.32134680       3.66961119       5.55409076      -0.81512591       0.41860598       1.72269699
O        5.32898739       7.14684183       7.44994995      -0.52148399       0.42648296       1.15316749
O        3.65161600       6.47678698      10.49309280      -1.91529339      -2.66245777      -0.76905484
O        3.91015250       3.12400364       9.84258328       1.36480378       2.56710970       0.66421864
O        2.62835713       9.20051183       1.39895478      -1.06676380      -0.78532310       0.50946430
O        9.57513255       4.50918637       0.09552600      -1.35577254      -0.25255532      -0.62991884
O        6.12573347       3.29549852       5.22206454      -3.28483071       0.02239717      -0.60984214
O       10.88026776       5.77585213       3.11051194      -0.82632025      -3.11548143      -0.94602970
O        0.55943991       6.69890701       0.13814561       1.64718492       0.89762408      -1.82413196
O        0.58933834       1.35451233       0.26805220      -2.05145069      -0.42679845       0.53413610
O        6.25348234       0.25677975      10.29279112      -4.88463384      -0.27131074       4.16781471
O        7.80227503       1.56766659       0.58065414       0.90457461      -0.52421807       1.05107324
O       10.57208122      11.09240902       4.85841326       2.87616979      -1.48337946       3.29233739
O       10.80439151       5.45868738       5.85753554      -1.54230965      -2.46333963       2.28319981
O        8.23263352       4.49543375       2.81665994      -0.15709378      -1.68461747       1.15770185
O        0.47968374       1.02683111       7.40304678       0.05041721       2.97463379       1.71066103
O        0.84366881       3.18955424       9.43196584       0.40063180       0.85235814      -3.97406185
O        2.84103666       7.88143784       7.46960259      -0.90564267      -1.83952452      -0.03316215
O        2.56288307       4.10945639       4.07582766       0.10446693      -0.48894998      -0.16010947
O        6.39939068      10.41875892       2.44484284       0.46944181      -0.27113620      -0.55607591
O        6.02556392       8.96599339       9.44245277      -0.86950780      -0.51885977       1.84735048
O        8.91562827       7.52586419       9.39429913       5.07596916      -1.54114971      -0.85109767
O        7.10482413       2.01144370       9.26541075      -0.79812559       1.20087055      -2.23008155
O        4.53077858      10.32843118       7.90656509      -1.31808765      -0.79418927      -0.05662216
O        2.62280366       6.43845004       2.31455971       1.25244684       0.23529762      -0.55173704
O        5.93114288       1.45059781       7.04052023       1.13265793      -0.46987798      -0.56832124
O       10.84432668       2.63698902       5.62696779       2.78039438      -0.81285561       1.88678031
O        7.41076430       4.67531960       9.29833794      -3.66748235       1.23848516      -1.20176665
O        2.72552658       4.86260752       8.27466944       1.08566370       0.77014114       0.69960543
O        6.40410033       3.84720947       0.85751494      -0.80553259      -1.53090241      -1.87898180
O        3.30650550       6.54757282       5.18455356       1.09311553      -2.27968865       1.96687873
O        2.05902431      10.56694206       6.64960963      -0.77433273       0.72939615      -0.85097534
O        4.66887076       9.14800220       4.09714330      -0.17358728       1.88497518      -0.00834391
O        2.08718199       0.55622699       9.78642187       0.66702347      -0.26755822      -3.94844473
O        8.28436764       0.49828618       7.21584971       0.90367423       2.50129733      -1.28482870
O        2.27604372       8.64610101       9.70276346      -2.08154204       2.33362240       1.21527723
O        0.38896314       8.03085146       2.78001611      -0.03710129       1.96027135       0.60915312
O        6.99619519      10.41242804       5.08697191      -1.13228577      -2.08973618      -1.50378055
O        1.03255819       3.90510385       0.53631933       2.86299293       2.94340763      -0.13153838
O        5.30326734       4.19470950       7.37636383       2.10844845       2.36803329       1.79580389
O        1.86088036      10.69621008       3.69792459      -0.26658032       0.46364695       1.09050375
O       10.98891447       9.98117352      10.48756654       2.66863230      -1.87175831      -2.64108006
O        7.57599828       9.59486494       7.58529928      -2.30846010      -3.34963843       1.20997753
O        9.68542227       1.03729871       9.62381157      -1.71046022       2.42452764      -4.95783591
O        3.46997785       1.26875540       4.52198141       3.08596977       0.38840767      -2.54227459
O        7.02326423       6.68400056       4.59948812      -2.43816511       3.18640539       1.15957874
O        8.52385951       1.57621995       4.13649089      -1.28432121       1.29239818      -1.00326656
O        8.91289063       9.71270046       3.58245228       0.64735810      -0.75819497       2.03578514
O        0.80806962       7.44487599       5.47763026       2.18721422      -0.51935880      -0.18794104
O        5.95784749       6.38395319      10.93864487       1.20865161      -0.63572955      -0.19574497
O        3.64490658       1.31273522       1.23300237       0.71773265      -0.10685626       1.74888884
O        4.88633780       9.28839161       0.87720135      -4.16252069      -2.98486463      -0.41231306
O        5.56839352       2.21865695       2.72126656      -0.51786560      -0.31506011       1.64101628
O        3.18206841       2.30376377       6.86485352      -3.33942525      -0.16155827      -0.33110138
O        8.50231184       6.95237976       1.62549422      -0.67844289       1.33592546      -0.66525675
O        8.47862589       9.72416884      10.50878832      -2.31017739       2.96007644       0.67431862
O        7.72963403       6.47426504       7.29269975       3.08430943      -1.16377103      -1.38343098
O        5.48184007       5.16122948       3.17109998      -0.93050417      -2.99225189       0.58636743
O        9.06224937       2.99567197       8.20550561       3.48752841       2.09220302      -2.28436995
O        5.67206634       7.40939554       2.34002473       5.85421186       0.95199103       2.52865122
O       10.04533047       8.71293384       6.09207941      -1.57905050      -1.76035911       3.50893506
O       10.80478504       2.62111412       2.99691322       0.81153362      -1.94689578      -0.39571187
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.46460803 stress="0.04079692784267596 -0.0006762536826052281 -0.009554282368916714 -0.0006762536826052281 0.043072946424309734 -0.0018723640833693534 -0.009554282368916714 -0.0018723640833693534 0.016165717008819806" free_energy=-2690.46460803 pbc="T T T" config_type=melt 
Hf      10.79851237       9.01097966       3.95869379      -0.45010163      -1.94914025      -0.72572716
Hf       7.67422715       0.05332736       3.02873334       3.10090766      -1.38028176      -5.94653363
Hf       8.13059526       2.44835088       0.71568835       0.14269380       0.71932086       2.91221181
Hf       7.63140350       9.92290171      10.55998694      -2.72193364       4.28203860       0.44317664
Hf       4.46045536       1.40054569       0.66969076      -1.11499855      -0.56621523      -2.75669631
Hf       7.51007825       4.58862698       7.87627402      -2.10114755      -2.08724668      -3.09248059
Hf       1.75018622      10.05802933       1.27915624       3.40591011       0.62299365       1.92990435
Hf       5.17904651       9.04543622       8.82107206      -1.54454358      -0.74432533      -0.68044290
Hf       6.45119999       4.84695443       2.28461185      -1.04698442       0.44887256       0.67601271
Hf      10.36816609       3.52155368       9.33437165       4.44747341      -2.57943162       1.58214957
Hf       5.23588180       8.91198027       1.64431847      -3.03121758      -0.18717852      -2.03322500
Hf       0.34504863       1.06375729       4.82925792      -1.49562422       1.62230812      -0.38783258
Hf       0.48150047       5.40790218       4.46717711       0.04839695       0.95942725       1.03553797
Hf       9.63383955       7.66071401       6.65686120       1.53380548      -1.35680258      -0.22515869
Hf       1.07958777       2.67100251       0.69147935       1.48735619      -0.87090875       0.74923534
Hf      10.93656156       5.73158129       1.51213042      -1.47436526      -1.81930114       0.96749519
Hf       9.39373210       3.19375594       5.34376866      -1.04181609      -2.60273173       0.35963272
Hf       8.26214008       6.62718403      10.42235994      -0.37700538      -1.75999079       0.10132849
Hf       3.56707243       0.04127795       3.78587324      -6.09936248      -0.80984606      -3.43967055
Hf       4.57724412       5.16380062       5.35645019       1.09164233       0.25397100       1.05581696
Hf       3.49307078       3.42103747       3.39497509      -5.62817586      -2.25399292      -2.88632394
Hf       3.29000370       6.12515111       1.31332480      -2.62428517       2.05120080       0.29499725
Hf       2.68890729       3.13230486       7.16000631      -4.68054788      -1.44847904      -2.16547512
Hf      10.51791370      10.66354669       9.93871708       1.54920852       5.25828529      -1.45420853
Hf       2.69106490       7.66698513       6.98085244       4.29114748      -0.58872758      -4.56998010
Hf       0.12815040       7.39621995       9.87517170       5.00928040       0.10127144      -0.22801510
Hf       6.23451614       1.89876578       5.47445766       0.98735238       1.13586188      -3.03040953
Hf       8.21772441      10.46392324       6.61722437       0.32218745       2.03800224      -0.40090324
Hf       4.25325900       5.28048464       9.01667830       0.71808811      -0.55936837      -5.68161663
Hf       6.51665684       7.72055052       5.71830763      -2.83005125      -0.89662173      -0.06011700
Hf       5.42164491       1.18689471       8.76384689      -3.70327371       4.62156546      -1.71840996
Hf       1.93753035      10.95522065       7.18484710       0.24693359       1.41442065      -0.25611307
O        7.38792184       8.78709555       7.42308573       1.42624672      -0.72870023       0.00280761
O        0.46031090      10.20275195       2.69236103       1.83955942       0.78018069      -0.62425197
O        9.49923975       3.18649026       7.73821083      -2.93235358       1.58326170      -1.82873127
O        4.05931286       6.90167752       5.38690032      -1.79428760       2.33962228       0.11732388
O        1.47901918       7.44573081       8.19975665      -4.56146509      -0.70420717       4.69890431
O        3.55894349       5.90500942      10.53698898      -0.40413224      -0.21848922       1.15143341
O        3.35346133       0.37478933      10.45679829       5.12276419       0.88726610      -0.50109655
O        8.95334185       1.18064902       1.83174668      -1.49918749      -0.48456917       0.62286371
O        4.22167280       2.86315192       5.00261462       2.63912232       1.44605143       1.06672423
O       10.38252873       4.63158503       3.18959989      -0.57017052       2.56480354       0.12846394
O        2.12463067       7.88440807       0.79132534       1.00857651      -2.01253458       0.97911421
O        1.87999896       0.97417531       0.72546174      -1.18564014      -3.04726411       3.06517961
O        9.24094628      10.10771357       0.21780503       3.19632998      -0.65457983       2.16545306
O        2.22630560       1.75606992       3.06488867       1.96337743      -0.59400554       2.08305722
O        8.86737554      10.59488936       9.04740101      -2.97338667      -0.62959948      -3.45133618
O        2.02226896       3.95746787       4.67136181       0.50292485       2.76691691       0.04016627
O        6.25223498       2.79901630       2.57376598      -1.38632979       3.07769244      -1.88688841
O        9.83313567       7.99641555       8.78273090      -0.10676139       0.40159479       0.42937234
O       10.35429241       3.32300631       0.85134024      -2.31723101       2.23461156      -0.24994890
O        2.63556461       5.11943570       7.02354114       1.96570399       1.42776444       0.66136328
O        1.00637119       1.97632613       6.44987677       3.62204722      -4.05560015      -0.40664063
O        5.89209696       2.13156412      10.39989446      -1.69419632       0.25129457       0.32950141
O        7.74148384       5.03273830       0.68974570       0.57829316       0.97796155      -0.46505102
O        9.92962779       7.02074252       0.16864472      -3.63395468       2.41792345       1.68739525
O        8.61069553       2.01123399      10.18353261       1.62924778       0.60678524      -3.29857451
O        3.66959764       9.69903137       7.72835668      -2.95038459      -1.96476614      -0.18739464
O        4.72585012       8.97628284      10.65691358       0.15411535      -0.02146765       0.90206200
O        7.35264844       3.58279328       6.04263953      -0.11156250       1.87726287       3.00949697
O        8.88560921       5.84632719       8.51453353      -2.30657985      -0.88267123       1.83349174
O        3.68517664       5.40277911       3.21042936       1.26951957      -1.66601417       0.20884640
O        0.12223283       5.45472238      10.55158765       1.00967235      -1.27789795      -3.08051591
O        6.38108992       0.20242474       0.80871285       2.64936583      -1.55098811      -1.35513319
O        3.45218103       9.45327282       2.65132688       0.84031912      -1.20686634      -0.73789466
O        0.18255395      10.33255958       7.82523834       2.64719019       0.93961651       2.08211488
O        8.12911698       2.44090793       4.15701102      -0.31216777      -0.69628066       0.20232395
O        6.71739970       1.16322153       7.10829041       0.59819506      -1.41071271       2.25618231
O        5.56826056       9.29135351       5.94609221       0.00816378       0.14607073      -0.56327930
O        6.28209142      10.81887521       9.26886626       0.57845649      -5.21973292      -0.40191411
O        0.66426635       7.62027589       5.25233396       0.81953901      -0.10246261       0.99669641
O       11.08336383       7.26009778       2.75446544      -0.35461401      -0.17133987       1.05354892
O        0.00832910       2.83036490       4.40871192      -2.05131126       2.21477025      -0.10491022
O        6.02339209       4.44325434       9.23951398       2.07208490       2.19372682      -0.74138744
O        1.46700565      10.59767054       5.06384088       3.17519202      -1.74932513       2.56964978
O        0.85193181       9.75771716      10.86039319      -2.82124843      -2.97544715      -4.38074102
O        8.33382984       7.60839210       5.18304651       0.58170421      -0.29491544       0.12707647
O        0.21065543       1.80999596      10.24806166      -1.52215642      -1.12948810      -2.12361066
O        4.76546529       0.37766392       2.30507533      -1.30902004       0.30695577       0.26698029
O        4.84608872       0.61647925       4.75310132       4.31801152       1.16181298       4.15981266
O        7.34713129       0.11615342       4.81501513      -0.41742129      -0.06982702       5.27314531
O        5.33680699       6.58483411       1.65546240      -0.64758572       1.04933735      -0.85289333
O       10.22059098       5.91686422       6.03223413       0.51726288      -3.15180233      -1.15199817
O        6.24000363       5.57496321       4.01033105       0.12656268      -0.37460394       0.60260352
O        4.57019360       3.39207395       7.31803748       2.26457619       1.35033978       2.14848130
O        4.23536121       7.12556774       8.09005940       1.35808762       0.18288827       2.27180175
O        2.98204353       3.33233718       0.73023836       3.17696003      -0.38544856       0.66537039
O        3.67217544       0.99138532       7.52332537      -1.90928495       1.51675340       0.64484214
O        6.84797096       9.29129097       2.37293881       0.72195581       0.21131653       0.99960275
O        9.21514670       9.93051460       3.34112757      -1.45869251       0.65020729       0.41604657
O        5.95050440       5.93350965       6.57703239       2.76019678      -1.05266387       2.67343131
O        1.57530137       5.04229888       1.75628740       0.49319667       0.52334046       0.43110866
O        1.01447492       3.24064901       8.29521123       0.15035858       2.21219305       2.66260574
O        6.94344486       8.08636619      10.44870678       1.76141905      -1.94687494      -0.68086597
O        9.84569224       9.44998769       5.83858667      -0.95686962       1.09039682       1.18377563
O        9.79473587       1.09350255       5.85390865      -1.77525343      -0.02852298      -0.16332288
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.65223369 stress="0.03524387727727852 -0.007846022527605715 -0.009354180410220103 -0.007846022527605715 0.04570827340710626 -0.0021076160494177647 -0.009354180410220103 -0.0021076160494177647 0.014300611975326111" free_energy=-2687.65223369 pbc="T T T" config_type=melt 
Hf      10.75226964       8.97343057       3.91929399       0.73176106      -3.09826605       1.03238070
Hf       7.67112452       0.07870041       3.05369597       1.04419181      -3.02644774      -5.01769101
Hf       8.11230828       2.41853498       0.70506346       0.10450585       1.01364712       2.02844414
Hf       7.60031980       9.95555521      10.57464525      -2.46891464      -0.60724018       1.93394310
Hf       4.43150128       1.43908911       0.72728624      -2.89472676       3.12035945      -7.99639740
Hf       7.48446106       4.62306366       7.87350750      -1.46469477      -0.86590629      -1.35711491
Hf       1.76755907      10.06537187       1.25524748       0.42752028      -0.75266743      -1.35969681
Hf       5.16515750       9.01312438       8.82287212      -2.24413343      -1.29266884      -1.92199636
Hf       6.42286171       4.84957622       2.29477378      -0.74573568       0.82119396      -0.32969278
Hf      10.36778078       3.51569253       9.33816693       3.70822652      -2.83178511      -1.37965623
Hf       5.22324770       8.91864826       1.63457940      -1.44452001      -1.89012873      -2.81782991
Hf       0.32649840       1.06423214       4.86246368      -2.33792399       3.73794092       1.95014756
Hf       0.47156802       5.42629535       4.48021585       1.89404685       0.61223783       2.09673925
Hf       9.70324352       7.60632334       6.68664478       4.46005891      -1.27922398       1.27712616
Hf       1.11588383       2.64904643       0.71499425       1.92859283       4.82745795       0.76178250
Hf      10.99190113       5.75095536       1.50049076       0.71818343      -2.90686113      -0.43083825
Hf       9.34674972       3.16780053       5.33412867       0.55056104      -0.87469668       1.88654626
Hf       8.29866651       6.60010677      10.47753445      -0.96896968      -0.53039050      -1.05564530
Hf       3.54913189       0.01234809       3.75096238      -1.35107619       0.96898423       0.71300576
Hf       4.56452716       5.14444999       5.39788842      -1.94113155       1.25078201       0.59446248
Hf       3.45086181       3.44665344       3.33786533      -0.86103757       1.50559346       0.87455393
Hf       3.29089773       6.09129245       1.25376397      -1.15728240       0.58144242       2.84940282
Hf       2.67281968       3.15749853       7.15661522      -1.99624288       0.49919046      -3.03105464
Hf      10.47883468      10.61324477       9.95570916       1.37537761       3.36896649      -4.12335696
Hf       2.68027530       7.71043613       6.96971051       2.75259356      -1.82750751      -4.88844825
Hf       0.13864533       7.36049725       9.83279189       8.76730017       0.67418940       1.64757437
Hf       6.29139908       1.89157719       5.50114727      -1.55090566       3.02496713      -3.85960693
Hf       8.24444990      10.51179742       6.57769128       1.96808819       1.57182838       1.24755633
Hf       4.26852499       5.32291109       9.04613199       1.01309636      -1.70930650      -6.53182567
Hf       6.52087554       7.74922536       5.69627079      -0.49797117      -2.78386028       0.04284836
Hf       5.41100691       1.22914533       8.74965243      -2.98270208      -0.11380468      -0.55745192
Hf       1.96185064      10.95103882       7.17680391       2.80782279       2.18340562      -0.02749330
O        7.38878256       8.89158010       7.37195853       0.55752383      -1.27391570      -0.42703926
O        0.33402476      10.25525392       2.63373878       4.32260098       0.67031200      -1.75808988
O        9.42055300       3.05398088       7.62298576      -0.37081010       3.25720578       2.52948094
O        3.76205822       6.91357065       5.18949201       0.15260607       0.13822156       1.77852951
O        1.46776339       7.56283580       8.23993419      -3.77444940      -0.62091079       3.93285030
O        3.49416841       5.69082650      10.56579244      -0.87984928      -0.16399607       0.03462714
O        3.47091498       0.43260507      10.25557159       4.09492992       0.27670678       0.46190721
O        8.76572526       1.14541283       1.92666754       1.23449952       0.84149730      -1.71458078
O        4.37215505       2.94424286       5.01174834       1.94710062       1.60790698      -2.37939480
O       10.46777139       4.79344614       3.12115815      -1.72707848       0.43042888       0.15883253
O        2.32425968       7.67862346       0.78986983      -0.90734815       1.07458275       1.01280198
O        1.96380443       1.06997443       0.70605435       1.11814858      -7.67515833       3.75816416
O        9.28330020      10.01506816       0.15245848       3.45491423      -0.07010087       2.28933909
O        2.42136681       1.95536071       3.28153887      -2.26576489      -6.39143916      -0.24203069
O        8.71916408      10.64855971       8.86978629       1.07953222      -0.63476008       0.06419683
O        2.08121166       3.87821575       4.88871000       0.32309422       2.56643841       0.03583286
O        6.27853339       2.74319066       2.59719380      -1.09295229       3.37639745      -2.50880714
O        9.88536095       7.85230149       8.87560623      -3.42320867       4.58743973      -2.74989020
O       10.44293393       3.45602586       0.94362121      -2.62191884       0.62906783      -1.06334785
O        2.55537847       5.28670622       7.04570516       2.84767632      -0.72267886       1.15566884
O        0.82191731       2.03509366       6.52818220       3.69117232      -3.59698435      -1.07406032
O        5.70163100       2.08764672      10.41742570       0.99524438       0.42972348       0.36155891
O        7.89906327       5.13135327       0.62308759      -1.06038381      -1.22509940       1.45459132
O        9.91544232       7.07058782       0.16821787      -1.80060800       2.30026415       3.46032169
O        8.61615570       2.03949508      10.10947931       1.43432804       0.81758784      -0.86001329
O        3.55982219       9.69495196       7.39201070      -1.39827886      -2.47840772       1.46418427
O        4.85076071       8.80195913      10.59581783      -2.32110839       0.80196905       2.31212044
O        7.30397952       3.67989919       6.21523738       0.68326658      -0.18342737      -0.84118440
O        8.90776212       6.04166919       8.54085949      -3.69285522      -4.29184103       0.01105522
O        3.50101012       5.39373692       3.23292071       2.70303355      -0.38699610       0.29871574
O        0.12403733       5.53431805      10.51057594       0.85999029      -3.67327748      -2.29043358
O        6.43248171       0.11785152       1.02599706       2.56173826      -0.78472114      -2.47576190
O        3.50493069       9.30789607       2.64274054      -0.49095614       1.41149851      -0.30949140
O        0.38668823      10.31014320       7.84097229      -0.92660821       0.17928751       3.00125150
O        8.25144267       2.44592081       4.02440889      -2.06988364      -0.76667443       0.95207110
O        6.72572935       1.16343246       7.09700919       0.78352993      -2.42778317       3.99174731
O        5.53216577       9.20611595       5.83496222      -0.83650104       1.18659809      -0.66269302
O        6.26476378      10.53834353       9.42524898      -3.27848051       3.04647140      -4.23310087
O        0.69494385       7.72759938       5.49764678      -0.11892612      -0.45042014      -0.31791784
O       11.01909114       7.18461162       2.79039107       0.39715166       2.05712115       1.87747195
O       11.05392158       2.86505006       4.34215921      -1.28871379      -0.16264374       0.03508900
O        6.01080975       4.30855214       9.18146799       2.23318156       2.36880056      -0.23348884
O        1.65879784      10.73805595       5.16134144       1.98276168      -0.78197148      -0.11741070
O        0.93626179       9.54237574      10.65751805      -1.60291016      -0.27279333       0.23278858
O        8.49658354       7.44295585       5.34418541      -3.01978814       0.26057054      -1.96674443
O        0.35522177       1.85424447      10.25306743      -3.05230731      -0.88032114      -2.40057351
O        4.63791302       0.46263857       2.19334687      -1.62632145      -3.11093508       5.51242053
O        4.83616072       0.61875560       4.86922742       0.65567633      -0.70190602       0.22690672
O        7.40126138       0.03394940       4.86181779      -0.90368454       0.57249972       4.34425025
O        5.32122599       6.61263258       1.50639634       0.00732307       0.03365044       0.60105189
O       10.24332625       5.75296002       5.91875015       0.53579589      -2.16097531      -0.54344566
O        6.12552221       5.54902556       3.98865753       0.84690792      -0.21597374       0.31040179
O        4.79961862       3.43536245       7.12039058      -1.44748775       1.02416959       2.59013690
O        4.15830025       7.09482148       8.24217410       1.69735035       2.14266497       1.06024782
O        3.13299907       3.41634204       0.58770078       1.64544836      -2.62878606       1.39855959
O        3.68139402       1.12066679       7.54762168      -1.09767517       1.45186579       1.01361608
O        6.84064175       9.23250067       2.39473074       0.81252727       0.29064601       1.67270985
O        9.25958515       9.90006680       3.38150615      -3.27537619       1.24827395       0.03562961
O        5.81283263       5.98261942       6.62296256       3.25166632       0.86187362       1.90543250
O        1.75505037       4.86262130       1.84706077      -3.63368958       1.09660272      -0.66371066
O        1.21516824       3.34065029       8.40240965      -1.44210464       1.52198492       2.52433369
O        6.86275534       7.94405387      10.58195647       3.68497568       0.91954587      -0.89599290
O        9.99823080       9.43601504       5.90337485      -2.07022063       1.40636961       0.46593189
O        9.66256181       1.22530773       5.98189155      -0.42140536      -1.52277203      -1.84834072
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.27990535 stress="0.04885805238558129 0.003550405882941717 -0.001960413732932683 0.003550405882941717 0.058607837313912205 -0.01438423604539468 -0.001960413732932683 -0.01438423604539468 0.04522193395496089" free_energy=-2697.27990535 pbc="T T T" config_type=melt 
Hf      10.53675128       8.64445611       4.01677522      -3.58424181       2.35102874      -0.96839922
Hf       7.61369354      11.05830145       2.94282256      -0.73082680       0.58851946       0.71987734
Hf       7.45872801       2.84842752       0.47109329       1.32673858       0.81116450       3.20727557
Hf       7.49149081      10.32509308      10.24166470       1.64827817      -2.80398792       5.19169818
Hf       4.74049043       1.46272975       0.83020620      -1.42013125      -0.25377633       1.87341473
Hf       7.31535382       5.06843846       7.70514901      -0.24566408      -2.22881805       0.82174344
Hf       2.01746357       9.49730751       1.18713318      -1.02351859      -1.61284748       1.65567792
Hf       5.16644362       8.83911079       8.70864950      -2.61942719       0.98177175       0.15157504
Hf       5.86393995       5.04640972       2.54522776       0.51080186      -0.06624673       1.31407014
Hf      10.62945267       3.35901569       9.41198132      -0.83306124       0.59812433       3.28411290
Hf       5.39810979       8.78300814       1.67602596      -3.71821973      -1.04868377      -1.21413840
Hf       0.41917146       1.08054978       4.84929576      -2.69810924      -2.58826329       3.68995268
Hf       0.62465473       5.75361402       4.39915978       1.58906516      -1.97572684       4.51093367
Hf      10.11344765       7.11287865       7.46854095       1.39970810       1.49986530      -2.35716589
Hf       1.20221147       2.11183184       0.89212502       0.90754168       1.29305853       0.42490586
Hf      10.99049983       5.53460384       1.92553381      -1.62522184      -2.54970290      -3.87199086
Hf       9.20794634       3.39070974       5.39501494      -2.94779153      -1.26927683      -0.78039451
Hf       8.30655176       6.14990815      10.91592237       2.54466044       1.86166973       3.28265156
Hf       3.42126417      10.86321636       4.07175958      -0.87730414      -1.69852545       0.61179498
Hf       4.72493065       5.37447382       5.36404853      -1.21524087       1.08948209       1.26849519
Hf       3.09102225       3.15645466       3.64069732       0.92386857       1.91945862      -4.01312172
Hf       3.34263107       5.50098166       0.68656710      -1.88000379      -0.22137958       3.08114200
Hf       2.09370058       3.70065701       7.18529695      -1.28452084      -1.36448780      -0.91204351
Hf      10.73601142      10.42060386       9.49211891      -0.09840936       0.34899291       2.87574510
Hf       2.53555867       7.58103782       6.03745893       1.77730720       0.85217526       3.36272701
Hf       0.66513517       7.24346446       9.95329975      -0.81038409       0.27897423       2.99468941
Hf       5.72819898       1.95471237       5.20952619       3.89055826      -1.55579378       2.48235074
Hf       8.53846007      10.61431641       6.83250125      -0.67198522       2.62559469      -4.49555830
Hf       4.60504148       5.67640200       8.76151656      -2.52705739      -6.65922153       1.87280066
Hf       6.52662595       8.07758680       5.14785685       1.25769968       0.38864746      -2.13299229
Hf       5.53703325       1.66244673       8.69772205      -1.00017262      -0.97314328      -1.43254383
Hf       2.54763851       0.19512441       7.46258950       2.39255132      -1.23590582      -1.61668161
O        6.66101426       9.13665000       7.41664633       1.46032590      -1.10605698      -1.43863853
O        0.92427891      10.16879533       3.24156692       0.36340145      -1.79144774      -1.42340633
O        8.84061329       3.97390991       7.44831617       3.80952434      -2.61201671      -0.35599537
O        2.54400428       5.87088574       4.38819324       1.13818133       1.08642566       2.02404329
O        1.18830035       6.87050563       8.21724912      -0.68798685       0.21281133      -0.44150690
O        4.15996181       4.50790813      10.42865916      -0.35172323       0.53626914      -1.19863136
O        4.02499802       1.42521920      10.22736060      -0.14464106       0.46632994       0.77452123
O        8.06007989       1.85490358       2.05727379      -0.52958982      -0.29307903      -2.55093085
O        5.31910081       3.21606336       3.69337479      -1.74690462       0.69157169       2.45844306
O       10.05312008       4.69195214       3.90809330       0.42652258       2.91495695      -1.12658334
O        1.75168516       7.08955036       0.79568344       0.75069489      -1.77319910      -2.20205500
O        1.73098776       0.13342075       0.53411851       0.42960771       2.68112193       1.25758884
O        9.37963682      10.46440185      11.05176064      -1.82686687      -0.23414790      -1.02114352
O        1.62076747       1.65585671       3.57054749       1.15669392       2.13308753      -1.62480650
O        8.40059570      10.93689701       8.83153122       2.32878333       1.32983255      -4.52577005
O        3.67675991       3.67499850       6.04487267       1.76682753      -1.35036425      -4.44863964
O        5.69897877       3.14938947       1.36031239       1.15055034      -0.76424281      -2.69946825
O       10.19370976       8.87594056       8.38520896      -0.02943853       0.95310708      -0.26367641
O        0.45704355       4.04220359       0.35099386      -0.59276827      -2.00297054      -1.32412061
O        3.15818708       5.82506309       6.83754301       1.32252795       1.01607600       1.88135987
O        1.22261274       1.88802438       6.75339364       0.98277531       0.62041833      -1.60179619
O        6.41802999       1.08814635      10.74663319       2.61873898       0.54741699      -0.41244377
O        7.48076408       5.05463841       1.57058017       1.92529718       0.46508743      -2.99183995
O       10.06702320       6.72262973       0.70298749       0.64902587       0.09375393      -0.82654769
O        9.01539662       4.20771436      10.81224577       0.06062241      -2.60721823      -1.47637761
O        2.75879855       9.04265527       7.63585467       1.45100904      -0.01752764      -1.62905461
O        4.64623390       9.23571215      10.87141272       1.53536323       0.43098528       0.58007113
O        6.31776825       4.53418388       5.85080535       1.15247487      -1.26477891       0.46853570
O        8.38011223       6.52666204       7.09527122      -0.23812583       0.96958870       0.14453770
O        4.01451498       4.66625886       2.62704824      -3.86248296       0.32500241      -0.39946571
O        9.88249535       6.50858599       9.25742343       0.72272179      -1.18074890       1.85509345
O        5.65540548      10.74486012       1.98731423       0.70386910       1.91881361      -1.84791718
O        3.50798578       8.96304405       2.55646855       0.54335081       2.25367496      -0.84339562
O        1.04697492       0.20426435       8.56169906      -0.42526563      -0.74171285       0.55659416
O        7.49013305       2.60262453       4.68417785       2.26005330       0.78906552       0.74980174
O        6.59639113       1.21862852       6.85672947      -0.13211732       0.92624198       2.43248309
O        4.43560035       8.09221790       5.29361191      -1.12394282      -1.26581088       1.73041724
O        4.97919069      10.65903865       8.40808208      -0.10718740       0.18609444       1.62485938
O        0.52826391       7.55210828       5.62544407       0.47424431      -1.40392089      -0.80012742
O        0.31419807       7.10960964       2.96026383      -0.15516307       0.42964993       1.02778979
O       10.38610042       2.51606920       4.28433036       1.55959623      -2.38643180      -0.89494303
O        7.11168861       5.71073994       9.68797963      -4.19860394      -1.09485068      -4.52343644
O        1.89907268      10.84252229       5.50582715       1.97815755      -0.05856710       0.38786480
O        1.11135446       9.13692802      10.52020594      -2.26789201      -0.26442847      -1.61750523
O        8.76498629       7.43156967       4.86062896      -0.82932631       2.01438577      -0.96084862
O       10.82076980       1.54757765      10.22483078       0.30240666       2.64770753      -0.15855325
O        3.76175732       1.35704293       2.84937398       1.80915490      -1.69020983       1.32798573
O        4.61402369      11.02870592       5.60282076      -1.85609681       1.81448846      -3.34995465
O        7.22262855       0.01163666       4.79723976       0.43249746      -0.60747649       0.48568432
O        4.74726816       6.51270005       1.46450582       2.61522620       1.87909955      -0.73504912
O        0.70810766       4.51509406       6.20002769      -1.19122291       1.05727496      -1.66336657
O        5.86609157       6.57566696       3.92298042       0.30186654      -2.76549939       1.44813063
O        6.11380513       3.53486156       8.69324643      -0.12782068       0.23412880       0.01028288
O        4.10762156       7.03880447       9.72386761      -0.85716406       3.94061987       0.95967111
O        2.84076698       3.06029232       1.40486991      -0.95656536      -2.69113819      -2.15868330
O        3.88740389       1.75356720       7.75977416      -2.34883580       0.67110824      -1.27768940
O        6.24859998       8.97066716       3.38746871       2.08591160      -0.44344497       1.89846358
O        9.01143450       9.87033821       2.98496600       1.72296305      -1.14839611      -0.03487315
O        5.70698609       6.13639190       7.37696185      -0.52803465       4.39507516      -3.14656261
O        1.50426916       4.58789911       2.54078447      -1.26993105       0.35289797       2.33516360
O        1.23920030       4.04384915       8.89694608      -0.97686013      -0.48831083       1.14065057
O        7.50239894       8.24550710      10.52369410      -0.92087208       1.85189529       0.39693919
O       10.12458036       9.59599311       5.52808602      -1.53040905       2.94360196       3.51987286
O        9.55803405       1.09937592       6.16333043      -0.53461594      -1.11440984       1.63635083
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.69365565 stress="0.05985258709000381 -0.010885026509307059 -0.008611384881593699 -0.010885026509307059 0.054145458592875756 0.006043654803279477 -0.008611384881593699 0.006043654803279477 0.03932916107497354" free_energy=-2687.69365565 pbc="T T T" config_type=melt 
Hf      10.45061492       8.71918652       4.06293031       2.58278469       2.47555549      -0.73050693
Hf       7.62471929      11.01730996       2.93663353       1.08507499      -0.25892698       1.95246286
Hf       7.43569962       2.97324893       0.43625707       3.08024123      -1.06912657       0.10021076
Hf       7.51379856      10.37703335      10.23413466       4.41574491      -0.42024687      -0.38555372
Hf       4.79661574       1.37565658       0.93366921       0.13223423       1.91035476       0.18860479
Hf       7.34783761       5.05858553       7.67300345       1.84904842      -0.88581934      -0.88200160
Hf       2.04920482       9.47846671       1.30100826      -4.46025710      -0.97057139       0.09024227
Hf       5.12136939       8.87944894       8.68147671       1.47984988      -2.52938654       0.20245112
Hf       5.82542341       5.03208863       2.61139260       1.28724584      -0.10114339      -3.33207196
Hf      10.55348590       3.41668970       9.44596160      -3.38204449       1.27322127      -1.59261272
Hf       5.42980961       8.74852169       1.69184421      -3.50986801      -0.84725580      -2.26192636
Hf       0.37642767       1.00465998       4.84497965      -1.92013117      -1.47463205       3.87282371
Hf       0.62555643       5.75262280       4.42043421       4.81107415      -0.04242776       4.39513363
Hf      10.09999671       7.11351433       7.53528081      -0.51915106       1.90868380      -3.84245048
Hf       1.17702124       1.95963839       0.97087497      -3.65494641       7.20528295       1.28076987
Hf      10.87343504       5.42462391       2.00688411      -2.03054226       1.20597274      -3.44933600
Hf       9.24726650       3.41399794       5.37456823       0.91626060      -2.31127193       0.97954376
Hf       8.22023579       6.13951785      10.86221069       2.06767788       2.27691490      -1.55690106
Hf       3.42073968      10.85858824       4.03670677      -6.14267388      -7.81796208       0.04938802
Hf       4.83966643       5.41821872       5.31853012      -4.07338803      -1.79745483       5.36722581
Hf       3.12955456       3.00538683       3.68046244      -1.62094547       3.95575479      -3.28622090
Hf       3.32821556       5.43643639       0.63132339       3.15573220       1.37869707       0.49144535
Hf       2.03259928       3.72729631       7.18659973      -1.23490958       0.39159429      -0.27399387
Hf      10.79431611      10.46300821       9.51041734      -2.21746957       0.35654819       0.30917752
Hf       2.56815175       7.65059262       6.03301420      -0.76324555      -0.36712346       2.17162836
Hf       0.61724011       7.20402834       9.94298509      -1.11553544      -1.68675110       1.84582277
Hf       5.60713299       2.00251136       5.17845038       5.90911068      -2.28967303       4.13979988
Hf       8.50958841      10.61733906       6.72546900      -0.62735523       1.64858281      -3.69886704
Hf       4.59302761       5.66727373       8.74809872       3.85028146       0.12457017       5.80747619
Hf       6.52482322       8.14617016       5.05272239       1.01710157      -1.41447002       6.14341316
Hf       5.59123909       1.69435681       8.65640211       0.56017517      -1.15117371      -0.96972256
Hf       2.63362148       0.17555274       7.44566706      -0.94262061      -0.10852856       0.33308680
O        7.00683063       9.15101985       7.26349386      -2.10640071      -0.55355020      -1.27346968
O        1.29452976      10.23532293       3.08709701      -0.48013723      -0.86333308      -1.22279572
O        9.42329797       3.84210307       7.66836356      -1.86700121       1.26885625      -1.08398755
O        2.84838764       5.99921586       4.25662198      -1.14664853      -1.09257958       3.93395744
O        1.19658591       7.00774421       8.03672293      -1.81916195      -0.18020315       1.42329217
O        4.39035229       4.32734395      10.35778368      -2.41553209       1.99369278       0.72501434
O        3.86599273       1.40043328      10.48080969       0.53435800      -0.27782944      -0.62969693
O        7.91727817       1.66222636       1.90657861       0.13299452       0.55942357      -1.47007922
O        5.36703975       3.35304291       3.99059577      -2.16518416       3.06623728      -3.50547219
O       10.12711629       4.83535943       3.97772153      -4.01319732       1.01329080      -2.23584186
O        1.80808205       7.24520110       1.16536537       1.85891190      -1.41909143      -3.84014484
O        1.78417695       0.36144702       0.66700932       1.98253556      -6.71966689      -1.05235519
O        9.33140775      10.35356032      10.98788359      -0.31054357       0.78196886      -1.02812510
O        1.53948947       1.92136587       3.46892431       0.77088994      -1.47238139       0.57632190
O        8.31224607      11.00845237       8.54894022       1.20441898      -0.34122824       5.31951661
O        3.91059890       3.51196178       5.94061849      -1.37117527      -0.39468212      -2.98681004
O        5.79564561       3.22811077       1.31184174      -1.45356266      -0.60199877       0.18394586
O       10.05945740       8.91335092       8.32903645       1.04896498       0.32792630       0.44108516
O        0.08430431       3.63089483       0.12542654       3.93891482       1.15046569       6.09101294
O        3.50104189       5.70413393       7.25427517      -3.03136232       0.18367822      -3.73532654
O        1.32071388       2.05595667       6.59414344       0.64323670      -0.95002846      -1.65222310
O        6.46890795       1.06703642      10.68180713       0.04552871       1.33407503       0.06350877
O        7.46674766       5.17627799       1.26637464      -1.56037805      -0.49077217       1.69155815
O       10.06383716       7.02851825       0.47551303       0.30123805      -2.47634613       0.44677573
O        9.11831270       4.24066155      10.89465805      -3.36806205       0.08069255      -1.28606816
O        2.70602312       9.18598525       7.44609202       2.39248677      -0.84443584       0.05177117
O        4.83524136       9.00957413      10.99103243       0.87480514       2.16341828      -0.74426142
O        6.55990535       4.35550774       5.79868082      -1.58766908       2.07960856       3.50896487
O        8.15571052       6.51815478       6.71262208       3.27699857       0.26208417       0.41641427
O        3.93418022       4.76316972       2.50761681      -0.75048479      -0.79632414      -0.87660394
O        9.80786880       6.44946724       9.24914520       0.55373682      -1.20248043       0.29102127
O        5.58565729      11.02346045       2.06403563       2.41042878      -2.84234062      -0.74121904
O        3.51987791       9.43641102       2.38238043       4.29027909      -0.57993337       1.24017955
O        1.01529186       0.41428876       8.50726596       1.51432472      -1.85569251      -0.20992915
O        7.64077291       2.77235767       4.61482387      -0.72186267      -1.80522720       0.00363553
O        6.86222996       0.87294067       7.07103845      -4.56292101       3.92019994       0.65768415
O        4.24248494       7.81531100       5.03097445       0.44462654       1.91367731       2.93382036
O        4.83554825      10.66984891       8.59082030      -0.28551477       1.36484962      -0.09768639
O        0.49584722       7.42584792       5.53819864       1.48575126       1.07738402       1.28637201
O        0.52180308       7.11686998       3.00938893      -3.23556414      -0.41093576      -0.80107293
O       10.46898065       2.41763251       4.24865043      -0.99409401       0.60953427      -1.04282933
O        6.86431704       6.02270254       9.33628468       1.15325119      -1.74772690       2.11015913
O        1.93688690      10.67162965       5.61788572       1.03705600       2.08486687      -0.79297679
O        0.98049908       8.96510614      10.35139804      -0.12996523       3.47394880       0.40319278
O        9.05763969       7.82357645       4.49910064      -6.33592216      -4.45485122       1.44422233
O       10.54454512       1.69659318      10.05711274       0.28196074      -4.56811379       0.51963153
O        3.99990487       1.20678971       3.22194839       2.12029430       7.09096526      -1.59584152
O        4.68859926      10.71023916       5.26713700       2.39926232       1.62350720       2.39286261
O        7.46991138      11.02116522       4.87660328      -0.80237068      -0.07316067      -2.13106560
O        5.01293949       6.68104899       1.50653074       0.43016740      -0.01470731       0.22240738
O        0.49607770       4.54613266       5.95267445       2.54630479      -1.25462789       3.24743161
O        5.66967703       6.44400196       4.05000964       4.60670874      -0.31419366      -2.17274394
O        6.71252978       3.35451831       8.86237566      -1.29881488      -0.73138089       0.18457944
O        4.28865525       6.93080854      10.17751319      -2.47861278      -1.02365059      -2.58773829
O        2.63820950       2.98154470       1.62581056       2.16181575      -0.49347095      -1.52856201
O        3.80626286       2.03265948       7.76671750       0.40690026      -1.37905012       0.31352328
O        6.39222008       8.84799748       3.45466509       0.74617083       2.39076054      -4.01761556
O        9.06074232       9.71371157       3.02350220      -0.52936987       2.66913897      -2.02716204
O        5.84208372       6.84038272       7.53651929      -3.03439876      -0.55461051      -1.83733768
O        1.08158221       4.47528317       2.89870823       1.93555354      -0.41962645      -1.78619437
O        1.19931810       4.09426493       9.13072421       3.07110924       0.44150090      -3.70680143
O        7.48333521       8.44577401      10.45848428      -1.28617662      -0.18447465       0.50778456
O       10.06667154       9.74694732       5.70519647       1.11772461       1.09954273      -0.11300114
O        9.55764529       1.17739578       6.17097065       1.43782493       0.79162392      -0.27714964
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.59097106 stress="0.07651452018366639 -0.0032443253961629646 0.005981057347607004 -0.0032443253961629646 0.07572897939268196 -0.0055269758309033495 0.005981057347607004 -0.0055269758309033495 0.011367184106647527" free_energy=-2684.59097106 pbc="T T T" config_type=melt 
Hf      10.27338996       8.90264217       4.12651668      -2.86994054      -3.23803742      -3.19730024
Hf       7.67307743      10.94031919       2.92438841       4.69754136       1.17019663      -1.57514477
Hf       7.45093784       3.16551574       0.34914759      -1.80962949      -4.26464184      -0.21986772
Hf       7.64857741      10.49889285      10.23995171       2.38343693      -0.66479716       1.99525100
Hf       4.91329132       1.26192302       1.13825878      -0.24126867       1.79720285      -2.33997956
Hf       7.51590741       5.00155708       7.62308151       4.63194846      -0.44860292       0.57689921
Hf       2.04414496       9.35056845       1.48902283      -1.04742527       0.66986846      -0.92815942
Hf       5.04153047       8.92936877       8.66785905      -2.33532386       2.80635371       1.16535485
Hf       5.80661905       5.01833757       2.57420905       1.06365330       0.92611374      -2.15273891
Hf      10.32463068       3.53158832       9.52668178       0.08352589      -1.79286773      -2.66608278
Hf       5.42871509       8.67409474       1.65139476       3.45206384       2.69081956      -2.07491432
Hf       0.21825066       0.82005072       4.97475995       0.83198955       3.92853336      -1.11415541
Hf       0.76095363       5.72987131       4.58295743       1.76521663       0.38384359      -1.25296477
Hf      10.05275232       7.18202982       7.54678107      -0.28674759      -0.49706113      -2.20567954
Hf       1.07875971       1.76069159       1.18472521       3.33758117       0.54077642       2.11683393
Hf      10.55570760       5.21346776       2.07389489      -1.20156230       1.25287124       0.99986931
Hf       9.36429562       3.37812651       5.34095438      -0.28115234      -2.81967859      -3.69128679
Hf       8.10596529       6.23180871      10.70884407       1.39140362       3.51159953       0.69080721
Hf       3.32421468      10.69760817       3.97388626       4.02673749       1.95249263       1.90808762
Hf       4.93553354       5.46555875       5.36914605      -1.50786146       4.83198941       2.71259057
Hf       3.13867173       2.87215479       3.65743938      -2.98289360       1.95441738      -3.72530798
Hf       3.34992962       5.35599801       0.51946220      -0.76230911       0.23947175       1.40362847
Hf       1.90733569       3.78287091       7.17879124       3.57804234      -1.57705646      -0.89037760
Hf      10.82400671      10.59002632       9.54660211      -1.97403776      -0.62357171      -1.24798469
Hf       2.61750810       7.77494285       6.11473993       2.82286128      -1.16379012       0.45538306
Hf       0.49540770       7.10846847      10.01342494       0.90641714       1.88416005       2.97337455
Hf       5.53976467       2.04257582       5.23261745       6.25830915      -0.95765915       3.88011762
Hf       8.41116760      10.69165383       6.45560663       2.05536904       2.10390131       3.84693942
Hf       4.65520823       5.61421517       8.91100459      -3.17137647       1.93009461      -3.05225313
Hf       6.57673149       8.28383326       4.98960464      -0.49310373      -0.45113130      -3.66607960
Hf       5.67923783       1.74504350       8.60934743      -2.49109655      -0.51556318       1.24528039
Hf       2.82929193       0.15919500       7.43461143       2.33628509       1.43277525      -1.31097100
O        7.37938682       9.15270584       6.39773401       1.72416202       0.41327078       4.62897149
O        1.45447496      10.21464042       3.30203133      -0.63282202      -3.93439970      -3.58644639
O        9.93687303       3.88230527       7.56233175      -2.50157603      -0.62077644       1.85313346
O        2.83893903       5.71267896       5.00835281      -3.12428540       1.83553710      -4.14762240
O        0.78021417       7.13048242       8.11373902       2.79018596      -0.94450329       0.27853703
O        4.26438993       4.39282446      10.13854980       0.19692117      -3.58658456       1.53347622
O        3.75441089       1.30208934      10.82330895       2.33478836      -0.72367982      -0.69226261
O        7.87928990       1.52745040       1.34012849       1.04890375       1.65916998       0.66064614
O        5.10815770       4.21068148       4.14728750       0.76729565      -2.90844508      -2.55647340
O        9.33761423       5.39997539       3.56164347       1.90393288      -2.74227967      -0.33464721
O        2.30838111       7.03694532       0.72847473      -2.47697730       0.43541278       0.50271889
O        2.08178902      10.93728843       0.53034288      -2.57808723       0.10656779       1.55109702
O        9.46746495      10.25559814      10.94688566      -1.59611237       0.08317183      -0.29787909
O        1.44815663       1.51981296       3.32397843       2.22558453       0.57500060      -1.78466465
O        8.60314729      11.09044590       8.66779907      -1.62528073      -1.25236928      -0.81282200
O        3.87207170       3.00094776       5.37341939      -1.58594354      -0.26945093       2.59907457
O        5.51438239       3.25541129       1.32866244       1.93035087       0.44346532      -0.30047724
O       10.03158341       8.87851737       8.27573086      -0.35340722       2.08370650       1.17740069
O        0.07965465       3.40001506       0.96580333      -0.51760410       0.36870095      -2.12690159
O        3.29830336       5.49367222       6.95247750       2.48655154      -0.32195197       5.66689753
O        1.63575678       1.95272592       5.75748395      -0.27437801       1.26248243       2.38812714
O        6.46385020       1.36536492      10.50659094      -0.54977108      -1.48020147      -0.76458476
O        7.22693122       5.17499742       1.16321353       2.78151675      -0.56853874      -2.20741420
O       10.13909539       6.84360386       0.30218965      -1.14042949      -1.72286647       0.22596427
O        8.88672484       4.34747354      10.60220791       1.05956315      -0.09327046       1.85020027
O        3.36535468       9.15135052       7.33333891      -2.85095529       0.86735100       1.41231138
O        5.27864670       9.31322862      10.68358031      -0.91396170      -0.12378581       1.82658256
O        6.35145585       4.27724996       6.33458117      -1.14202869       0.57170405       1.63968429
O        8.61618858       6.42728778       6.38945968      -1.81363467      -2.80627714       2.62682672
O        3.52484913       4.82451584       2.36205879       1.60000889       0.04210292       0.38366311
O        9.77681476       5.92712101       9.11812076      -0.70745978       2.03436723      -0.31506109
O        6.17311626      10.87393232       1.85341842      -2.76130098       0.31704670      -3.95490537
O        4.06736983      10.03712144       2.28251144      -2.99466707      -3.11789852      -2.20899121
O        1.29671159       0.30917120       8.37202383      -1.88971333      -0.81211308       1.21967820
O        7.51395418       2.62592395       4.55430214      -0.38966396       0.73351892       1.84008570
O        6.48599011       1.07553424       6.99807067       0.17637037       0.54234629       0.00847526
O        4.46462952       7.96343815       5.07954140      -3.56522589      -1.02347179      -2.30350616
O        4.47617543      10.99228656       8.72151385       1.94134696      -0.85528195      -1.62585076
O        0.64926727       7.63941004       5.60719230       0.27267168      -0.29819941      -0.82240870
O        0.02213536       7.08099411       2.96936101       1.02595775       0.01729592       1.20514719
O       10.24280109       2.41072238       3.83039444      -0.00288255       0.02342899       1.57269432
O        6.53142212       6.06181377       9.02802550       2.71638427      -1.00478645       0.00559856
O        2.17615618      10.75687198       5.40108457      -0.86951318      -0.91358866       4.79812123
O        0.88277048       9.04219809      10.31206567      -0.49102494      -1.33999047       0.65571668
O        8.33888804       7.83133674       4.22815652       5.64177312       2.97013392       1.71498990
O       10.24939077       1.42890186       9.83769981       2.18585643       3.28223894       0.50430118
O        5.01109011       1.74792920       3.53357265      -4.66271056      -1.36198530      -5.33910162
O        5.13157264      10.67532486       4.98392777      -2.50884266       0.99211918      -0.54821142
O        7.69084492      10.93089746       4.82171467      -0.23011603       1.55701590      -1.86195684
O        5.53136948       6.70769151       1.67900818      -2.89275960       1.80601025      -0.90070682
O        0.52367967       4.49124560       6.09260957      -0.92809185       1.31614632      -1.84916738
O        6.58750277       6.39874234       4.14163106      -4.32832089      -2.75371539       1.17345597
O        7.53476387       3.14440714       9.17157197      -2.69415745       1.28101653      -1.83758250
O        3.87034550       6.73734813      10.22427330       1.72595272       1.64209124      -2.98762108
O        2.87286244       2.54274159       1.37097693      -2.02371493      -0.06001808       2.26078156
O        3.71256525       2.28573370       7.76151813       1.17345669      -0.94676847       0.48298130
O        6.99921729       9.08754378       2.94921675      -3.50657259      -2.17417161      -0.57582249
O        9.56850421      10.01152202       2.60748346       0.12685539       0.21768858       2.79880744
O        5.23699588       7.97163241       7.07042954       3.18712587      -3.81257788       2.11933324
O        0.83880555       4.32927197       3.12869474       1.09164303       2.16735614       1.27130159
O        1.53453169       4.28437435       8.95577882      -2.67084627      -0.46926085       1.47730809
O        7.26421096       8.25938167      10.40864464       2.88390415      -0.92369656      -0.34958872
O       10.58608531      10.18578653       5.68891148      -2.61787157      -0.78001244      -0.77021829
O        9.92096613       1.69436526       6.10184192      -0.75300653      -1.89357014       1.28963683
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.74632304 stress="0.08034867588176456 -0.0036535727297513196 0.003936426257955792 -0.0036535727297513196 0.06815085103755873 -0.00580912012394283 0.003936426257955792 -0.00580912012394283 0.015685464126577776" free_energy=-2684.74632304 pbc="T T T" config_type=melt 
Hf      10.24826515       8.91508289       4.12879702      -1.89979540      -3.88707346      -3.71160863
Hf       7.68529478      10.93563754       2.91813328       4.06679282       1.05386294      -2.01595449
Hf       7.44901804       3.17346807       0.33935498      -1.31349276      -3.62576048      -0.62165415
Hf       7.66451485      10.51172933      10.24416886       2.55426707      -0.61871501       1.92214453
Hf       4.92475692       1.25589870       1.15243581       0.08865692       1.79522273      -1.57546715
Hf       7.54635699       4.99743380       7.62509217       3.69981163      -1.31370584      -0.32260338
Hf       2.04405222       9.33009786       1.50226928      -1.61767850       1.50561526      -1.16495118
Hf       5.02971221       8.94191268       8.67479206      -2.01395564       1.94652376       0.01354116
Hf       5.80837379       5.02359626       2.55168504       0.96706953      -0.67021242      -0.05044430
Hf      10.30294517       3.53709436       9.53429934       0.65470757      -1.34003177      -3.17706191
Hf       5.43248527       8.67101710       1.64122395       3.47836250       3.08384236      -1.84008954
Hf       0.20108774       0.80869308       4.99094853       1.62971743       4.61834132      -2.08532574
Hf       0.77933103       5.72691819       4.59903571       1.25217005       1.18839436      -1.93218633
Hf      10.04590217       7.19166259       7.54209097       0.61613242      -1.02867697      -2.10864541
Hf       1.07606317       1.73921567       1.21058355       2.96714666       1.21044973       1.98109723
Hf      10.52227957       5.19443758       2.07952833      -1.21446372       1.71735184       0.87264315
Hf       9.37793928       3.36622716       5.33158419      -0.84070515      -1.51737299      -3.68230363
Hf       8.09765796       6.25069505      10.69280467       1.78601569       3.02119976       0.65637957
Hf       3.32220991      10.68433451       3.97102110       3.22808129       1.87822556       2.07434478
Hf       4.93761806       5.47474056       5.37957078      -1.42531952       5.86048252       3.94637220
Hf       3.13041516       2.87006572       3.64468987      -2.33320210       1.68516104      -2.63470333
Hf       3.35077878       5.35177920       0.50867959      -0.56990500      -0.21025885       1.54758651
Hf       1.90327216       3.78382426       7.17558676       2.89387612      -0.81766978      -0.59406862
Hf      10.81949023      10.60437396       9.54588457      -1.53657647      -0.70394632      -0.98628927
Hf       2.62535259       7.78402448       6.12673514       2.48607526      -1.07597366       0.25117161
Hf       0.48500774       7.10408860      10.02806348       0.88279216       1.04819908       3.08022011
Hf       5.54872678       2.04421783       5.24705817       4.92015303      -0.60538127       1.58601303
Hf       8.40342497      10.70392072       6.43719291       2.67091012       2.98742817       4.55970922
Hf       4.65823310       5.61329426       8.93274009      -1.83388212       0.70161020      -6.05224948
Hf       6.58413557       8.29902039       4.98160177      -1.02362571      -1.21504999      -3.84522912
Hf       5.67886673       1.75293075       8.61649348      -2.24010437      -0.65489616      -0.16873430
Hf       2.85345839       0.16187855       7.43365497       1.40111443       1.52477185      -1.33048675
O        7.44275548       9.17016044       6.34046964       1.20500290      -0.52134068       5.26955064
O        1.40830165      10.17344022       3.36087107       0.09709807      -4.25576022      -4.13666071
O        9.91575854       3.89044443       7.54358447      -2.54394408      -0.74408103       1.82224347
O        2.75184887       5.66884098       5.05062798      -2.00235211       2.35484518      -4.08251924
O        0.77269880       7.11713900       8.14839808       2.68421428      -0.77891164      -0.34487740
O        4.25008817       4.35930880      10.10293639      -0.13839597      -3.71032610       2.58285086
O        3.78815514       1.28724853      10.85774963       1.85379318      -1.00314065      -1.82713082
O        7.91273269       1.54848302       1.30861471       0.80658411       1.29273704       0.67070074
O        5.07983564       4.21098205       4.22330081       1.16213060      -3.52830064      -5.48263583
O        9.27996621       5.41651518       3.51896122       1.47520717      -2.95793557      -0.18603896
O        2.32040952       7.00842165       0.65570578      -2.39783258       0.47034080       0.85433507
O        2.05955825      10.93533508       0.49836760      -2.65146563      -0.40624481       2.15423241
O        9.49260320      10.24013532      10.97528081      -2.00983697       0.39504604      -0.82118138
O        1.46382738       1.41372128       3.30213874       2.02381142       1.32380989      -1.93825382
O        8.62530064      11.07593976       8.63426253      -1.80401804      -1.14790443       0.11225069
O        3.81571880       2.95830360       5.41045799      -0.93415750      -0.59676485       1.08581404
O        5.49719682       3.25847593       1.33845371       2.22887607       0.80849916      -0.51182698
O       10.02953521       8.87173053       8.28117837      -0.33870785       2.75138172       1.47304138
O        0.05636789       3.45055702       1.02602727       0.06707269      -1.00598341      -2.32913499
O        3.29499158       5.46465272       6.96789845       2.49681956      -0.22527041       5.58143752
O        1.66759789       1.94064008       5.69795356      -0.73386072       1.45494485       2.62306828
O        6.43000020       1.37681653      10.47861731      -0.02542167      -1.47460095      -0.69300620
O        7.25517943       5.15617517       1.13742584       1.82876925      -0.39086960      -1.57568953
O       10.12525658       6.76770818       0.31225106      -1.08708305      -1.31316229       0.02264829
O        8.90780978       4.37817803      10.57576055       0.24726605      -0.63945771       2.47025490
O        3.42639734       9.14500653       7.37249357      -3.90581710       1.19595456       1.13686840
O        5.29296224       9.37300004      10.65588004      -0.43968183      -0.57719380       1.59286147
O        6.24272072       4.24961433       6.35735732       0.31664214       1.03190979       2.90244519
O        8.65798658       6.34961091       6.44142027      -2.42704840      -2.52602104       1.82223890
O        3.54118955       4.83564711       2.39696143       1.41774517       0.08794498      -0.57931208
O        9.77030861       5.89292313       9.06462291      -0.87767915       2.56571915      -0.01484910
O        6.20417719      10.85525480       1.75427119      -1.68560530      -0.14474492      -3.09957545
O        4.03690725      10.02823986       2.24326403      -2.59687647      -3.01939970      -2.01326531
O        1.29719265       0.27145017       8.38030083      -1.42493009      -0.77589765       0.90946178
O        7.47078442       2.61076358       4.58433786      -0.15627013       0.81774209       1.57512613
O        6.48403432       1.08625976       6.86404502      -0.12126900       0.58370887       2.14564551
O        4.49834711       7.99746586       5.05986555      -4.41083437      -1.00159752      -3.03362982
O        4.46627086      10.99675273       8.68747626       2.41368295      -0.69928416      -1.19265502
O        0.65147397       7.67983183       5.59398983       0.65726532      -0.34364826      -0.35562092
O       11.06451092       7.06961681       2.98647416       1.35307926       0.38383470       1.11824868
O       10.19351571       2.42310923       3.81476778       0.37626419      -0.20333812       1.30585107
O        6.54884983       6.03282537       9.01895565       2.73280160      -0.78051187       0.12584166
O        2.17204067      10.75894429       5.41948285      -0.14129053      -1.08591962       4.52539413
O        0.89768415       8.98738612      10.34653823      -0.78801711      -0.34735091       0.49608266
O        8.34498300       7.87813184       4.24306274       5.71072657       2.89455626       1.61251954
O       10.27029699       1.49355509       9.82385944       1.94360645       1.99602279       0.53465836
O        5.04216759       1.73209628       3.45586102      -4.44287500      -0.68015547      -2.92539766
O        5.12120078      10.70963014       4.94463204      -2.31567863       0.68601115      -0.43794901
O        7.69619479      10.95661407       4.82450495      -0.46847967       1.58948588      -3.41988461
O        5.52710124       6.68851904       1.69607313      -2.83963154       2.41864906      -1.36158911
O        0.50217732       4.52671261       6.06835658      -0.63843742       0.12203429      -0.50202914
O        6.65420087       6.38404127       4.20176358      -4.66827861      -2.50564184       0.88693287
O        7.56216036       3.16938811       9.16644424      -2.85788389       0.87650489      -1.77226597
O        3.84004109       6.71682556      10.10447988       0.78676293       2.94877743      -0.58315919
O        2.90009177       2.48275980       1.34022368      -2.68528397       0.43640745       2.76104896
O        3.72962997       2.28980900       7.76268518       1.18667470      -1.14256730       0.85357446
O        7.01889536       9.07468754       2.90791737      -3.52778727      -1.79952747      -0.63158657
O        9.66864888      10.05622482       2.59580682      -0.95067969       0.41760050       2.77098535
O        5.18094932       7.96627587       6.99496138       4.00642601      -3.50656049       3.53622348
O        0.84574489       4.37151249       3.14273081       1.25418384       1.49306067       1.26659656
O        1.49850398       4.29823248       8.98610455      -2.30666409      -0.79632062       0.50933770
O        7.29660377       8.18165438      10.39162990       2.30811259      -0.27411946      -0.10141221
O       10.63988551      10.19564289       5.61671422      -3.18673570      -1.10498559       0.50026252
O        9.94819012       1.74378970       6.10306840      -0.49095417      -2.92464590       1.75133699
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.72579837 stress="0.032326423421494485 -0.012173441121779226 -0.007626398326733092 -0.012173441121779226 0.05721824154082676 0.0037800893305857436 -0.007626398326733092 0.0037800893305857436 0.04389650862891933" free_energy=-2682.72579837 pbc="T T T" config_type=melt 
Hf      10.94567107       8.33122261       3.28568892      -1.63273182       0.31486408       1.07760548
Hf       7.87874175      10.43561416       4.97481649       0.10249975       2.19166958      -3.28799073
Hf       8.06957204       1.99095167      10.69341458      -0.50380286       3.23571187       0.12098034
Hf       6.58608914       9.81456767       0.97264460      -1.74349122      -0.54178155       1.00025071
Hf       4.78077905      10.17688617       3.79839793      -0.50942042      -1.37534487      -4.08827488
Hf       6.98923141       3.46496408       7.27980096       1.49354029      -1.35933439       0.01868094
Hf       2.08073593       9.06918216       0.73983037      -0.64651519       1.16131675      -0.29092871
Hf       5.08467391       7.44051489      10.57546976       1.79543988      -5.79403018      -0.06389236
Hf       5.98783756       4.60362973       1.22121188       1.70579771       2.14370451      -6.15812661
Hf      10.35095408       2.51925191       7.27401445      -1.23044144       1.59259733       0.60950545
Hf       7.28669220       7.50718178       3.35942899       0.16484135       1.44840751      -2.76407113
Hf      10.21889843       0.49422632       2.35999782       4.46733643      -0.11535556      -2.87070243
Hf       0.91319996       5.78256199       2.25279762      -3.67020132       1.19141097      -2.61604632
Hf      10.55122910       9.52273443       6.98994451       2.30848494      -3.33136900      -1.95282881
Hf       1.08459465       2.82628572      11.10391850      -1.13189959       4.73240920      -8.28574411
Hf       8.68238863       6.29758979       0.37642001      -0.63684741       0.05761328       0.99354553
Hf       9.80753269       3.79933629       3.30531646       0.71219709       0.92562051       3.29475347
Hf       9.36535438       5.83657801       8.06456027       1.14866823       3.64499048      -2.96025496
Hf       2.31349029      10.29614256       5.32100984      -3.66935472      -2.51647847       1.27974185
Hf       5.84609127       6.38479368       6.36235265      -0.93586771       0.81862502       0.37575219
Hf       3.11195679       2.46432820       2.95850775       0.29032619      -0.43494797      -0.93494413
Hf       3.87820442       6.36480882       3.01559952      -5.97947944       1.69478113      -2.04494613
Hf       2.24447363       5.02955504       5.86301848      -5.41150789       0.04157657      -3.56502287
Hf       0.45459382       0.04672312       9.62602339       0.43671879      -1.23532611      -1.80011487
Hf       4.20998049       9.77329050       8.98303713      -0.89625361       0.52901140      -0.85705353
Hf       0.82186100       6.40583419       9.57537724       3.59217586       1.27747614      -1.40912359
Hf       6.35370787       3.14538081       4.03489637      -1.16525684      -2.40866547       1.50800150
Hf       5.16438320       0.70105381       6.61361014       2.72182844       1.17656509       2.52719431
Hf       3.79533118       4.72659809       8.67077696       0.82828185      -0.39292873       4.68108928
Hf       7.08360624       8.42130865       8.18495394      -1.10122887      -0.29541459       1.90009816
Hf       4.65418257       1.36136892      10.86632920      -0.88409816       2.34816512      -0.49408171
Hf       2.23149187       1.54003185       7.48607818      -0.19183430       1.21325855      -7.25921394
O        0.40525668       6.57414436       7.24693985      -2.78358548      -2.17210214       2.79620161
O        0.77029161       9.89431795       2.46082426      -1.71468747      -0.64537934       1.39571176
O       10.44770200       3.84509685       5.31150536      -2.15954494      -0.63100191       0.40677593
O        5.18678736       7.31111180       8.55169897       0.45719661      -0.28664467      -2.70968495
O        3.46347058       8.24092297      10.78225037      -1.86304490       1.37655878      -2.28992820
O        4.73429784       4.95736233      10.46691101      -0.71872834       1.79557357      -0.03035769
O        3.68504258       8.90472681       4.73134883      -0.49671585       2.51714369      -0.71746523
O        8.16253201       4.23646296      10.89984364       0.81793256       0.39905566       1.68838192
O        6.56364488       4.82714474       5.25773282       0.50838082       1.31820259       1.67327959
O        7.90250812       3.70210919       3.15020309      -0.19189236      -0.53887116      -0.77713462
O        0.72889059       7.90351511      10.82573602       3.01702538      -2.12184892      -0.80426253
O        1.78696124       1.32653593       9.12502356      -1.07078730       0.47401824       7.19370339
O        6.80686973       0.54209472       0.53955091      -0.34285523       1.00911054      -2.62629931
O        9.25279764       0.91619251       0.58992359       1.73942136       1.27733392       0.07652319
O        9.26851038      10.84968467       6.27685196      -1.54440211      -1.54823725      -1.64096993
O        2.84844729       3.45021769       4.57643673       0.16850248       0.50526308       1.82152415
O        4.93581744       3.98379738       2.69202458      -0.14222881       0.57011867       1.35227232
O        1.16248700       9.46509752       8.16369040      -1.57367881       0.04754732       0.74845648
O        1.53264921       4.61721895      10.35471016      -1.58885431       2.18919806       0.19599592
O        3.75180610       5.80422196       6.40365203       5.60354034      -0.22010089       1.95552206
O        1.62072304       2.02059674       1.43458473       1.87713055      -2.69652990       7.68814071
O        4.43948016       9.90609023       1.70810854       2.21381948       0.55609540      -0.26884838
O        6.88838098       6.70909504      10.73189246       2.45064257      -2.04916780      -0.79937586
O        9.83306691       6.61243164       9.77378733      -0.41839956      -1.28639809      -0.05131623
O        8.21999276       1.62944001       7.64172993      -1.02307474       3.11536051       0.03243009
O        3.65560066      10.78780340       7.22305885      -4.62530339       0.32601989      -1.16220913
O        2.78883415       8.03072328       2.22402903      -2.27518383      -2.42348540       0.12670670
O        5.61114420       2.73376682       5.95812962       0.49875804      -1.48709274       1.35350866
O        9.15163087       3.97914894       8.37864172      -0.30771997      -0.55707272      -3.14721781
O        4.83464822       6.83735318       1.37768224       1.65015516      -2.17037402      -0.70446696
O        2.63833857       6.40684352       8.56874326      -0.09254718      -2.37960948       1.41871252
O        6.27664625       2.91926179       0.25722938      -1.61387235      -1.99630452      -0.07473204
O        2.38132167       6.78501860       4.37026846      -0.86077538      -3.06536579       1.44467726
O        0.15295576       0.28959221       7.60637810      -1.97070596       3.31855884      -1.35039686
O        5.69583483      10.36874301       5.51291322       4.07657429      -0.39682396      -1.35279331
O        5.10416826       1.01573038       8.82982068      -0.74888819      -0.19173683       3.26767670
O        5.97476172      10.13057058       7.91754297       0.80054071       0.99644884      -2.72641337
O        3.03600290      10.59281850      10.32698889       1.18405380       1.65188858       0.60919441
O       10.38257815       7.22119370       1.44627970      -0.43394914      -0.01238587       1.51752077
O        8.87735009       8.72314842       4.04826534      -0.04315281      -1.78517201       0.76197749
O       10.50423873       4.30067689       1.48105116       2.94789408       0.38683169       0.85162849
O        5.72639159       3.69251641       8.55964119       0.20311788       1.13830243      -0.94691995
O        1.28735561       0.69854620       4.72703328      -0.07447757      -0.91462850       1.29666665
O        0.45363914      10.18855293       0.08723189      -0.50476357       1.80036676       0.18276725
O        8.82188423       7.89169074       7.33600857       3.82599297       3.44403643       1.47284151
O       10.51054662       2.51575397       9.60059257       1.29461418      -3.07485486       0.49478266
O        3.58485314       0.43081678       4.63810929       3.42662053       2.29312338      -1.12440696
O        6.64248657       8.19460648       6.42142430      -1.92888284      -1.07361651      -5.45050869
O        7.04192154       1.30282809       4.42800157       0.48763506      -1.57659452       0.54899487
O        7.62605429       5.91307416       2.27804094      -0.51270082       0.78261202      -0.78099304
O       10.81236350       6.17921778       3.63145409       0.54804551      -0.66181420       0.89067269
O        5.30713927       7.05097328       3.79538350       8.48824475       2.17604254       5.74559812
O        3.12538340       2.79346071      10.64485396       2.23311172      -2.45831114       0.82274638
O        5.90765475       9.21841705       9.78814941       0.80909486      -0.38563970       6.70276372
O        4.74878510       1.54890776       2.16443800      -2.54102497       0.51494377       0.77730874
O        3.53742659       2.75641634       7.75844449       0.81750210       2.72672856      -0.35832127
O        7.77540059       8.31095084       0.92323160       1.26402793       0.27341022       1.05666647
O        8.71856762      10.88488276       2.84284206      -2.52030753      -1.60650246       3.27829930
O        7.37836494       6.23454202       7.68931110      -1.13361384      -3.49117643      -0.43793333
O        2.51581362       4.99591031       2.75727095      -0.27879582      -4.35854879      -2.37513716
O        1.09425808       3.40778668       6.98455331      -0.14286395      -2.14278627       1.43150288
O        6.80622394       9.47125846       2.89167214      -2.65034140      -0.59391917       3.45140896
O        0.40274241       8.82166708       5.18298897      -0.31254807       2.22352398       1.56763591
O       10.21064553       1.98414218       3.52565375      -0.03258092      -0.14211823      -1.07292280
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.65040025 stress="0.030309193911313377 -0.0126663328727559 0.010664441971115797 -0.0126663328727559 0.028925690518976272 -0.012772989353559291 0.010664441971115797 -0.012772989353559291 0.029440985636432028" free_energy=-2689.65040025 pbc="T T T" config_type=melt 
Hf      10.98533700       8.33300190       3.40029875      -2.27610372       2.14818461       5.13074951
Hf       7.94431256      10.29210413       4.70316116      -0.12400384       0.18812147       3.46860873
Hf       8.00212030       2.02986841      10.59368188       1.48974047      -0.50525988       0.58640026
Hf       6.51445858       9.72236622       0.81648980       2.80836369       3.55623405      -2.71970227
Hf       4.79484689      10.37000048       3.76491693      -4.96676632      -0.48370927      -6.98454867
Hf       6.92846299       3.43808775       7.29616203       0.23741299      -1.34486078       2.64784392
Hf       2.02271370       9.08687534       0.58968101      -0.51242869      -0.61170431      -0.00162778
Hf       5.04346860       7.26776154      10.76614143      -0.40404053      -1.80925112      -0.18145803
Hf       6.02215539       4.58330009       0.89890752       0.76681673      -0.09427532      -0.61129387
Hf      10.44431303       2.92535719       7.16754534      -2.43357324      -1.66366545       3.43289674
Hf       7.25362062       7.56559255       3.14012835       2.41611944      -3.69332942       2.21360064
Hf      10.41577303       0.59827346       2.30924027       3.57863808       2.18943814      -3.45101488
Hf       0.81556966       5.66210624       2.48666005       2.37890371      -0.91579457      -1.80251951
Hf      10.58503644       9.59583150       6.98604348      -0.88569205       1.32841481       2.38628957
Hf       1.02736182       2.96159494      10.83948631       0.91837289       2.06630055       1.36297912
Hf       9.01861054       6.21283096       0.46680128      -1.88074842      -1.46791799       0.89965869
Hf      10.00272541       3.92938194       3.59131409      -5.57349902      -2.57612793       1.06244297
Hf       9.51433192       5.88119040       8.14200933      -6.23578676       3.06481036       0.31801141
Hf       2.05880028      10.06195690       5.11006207       5.77573247       5.84159177      -1.43774222
Hf       5.85392942       6.52061385       6.29560978       0.08522987      -0.89435912       0.79722680
Hf       3.05237586       2.39701008       2.83307522      -0.50869864      -0.54405515      -0.75438905
Hf       3.68520730       6.34044776       3.08377812      -0.29146714      -0.45269663       2.68886703
Hf       2.10294682       4.94486052       5.82143419       1.77818478      -0.10541134       3.76209221
Hf       0.35719922       0.06452072       9.66081229      -4.20049044       2.47942456       4.45574774
Hf       3.96151062       9.39915184       8.88693299       2.70786865       2.05618105      -1.33524911
Hf       0.84842366       6.81306332       9.78159338       4.15066770      -2.98945842      -0.88370987
Hf       6.51011514       3.17659502       4.10262624       0.53272763       1.98485939       1.27027090
Hf       5.44875149       0.73651515       6.44533251       0.07751788       1.77676040       5.65813848
Hf       3.95136869       4.56096069       8.74757301      -1.84752209       0.97384833      -0.05562780
Hf       7.15611050       8.42148970       8.15981914      -1.30887607       1.88089787      -2.00653027
Hf       4.39647468       1.38852305      10.94347291       1.03315879      -0.76381165      -2.54115076
Hf       2.17797369       1.55777724       7.50549290      -0.84709019       0.85810737       0.47588393
O        0.13769232       5.93830859       8.11789796       4.72850094      -0.62866888      -3.26290071
O        0.54562354      10.00583081       2.83539900       0.62192937      -0.56930151       0.25242136
O        9.82763707       3.70749783       5.61944009       0.67861453       0.04494179      -0.43342797
O        5.29932000       7.71014790       8.49334163      -2.43869525      -2.75343246      -1.08325995
O        2.74002317       7.98660261       9.88734684       1.43139099       2.15875301       1.06593491
O        4.57807373       5.46695517      10.55281124      -0.77603007      -2.93307735       0.79204147
O        3.74626718       8.84354997       4.41057762      -0.99922989       0.99372857      -0.77124178
O        8.47249083       4.15840211       0.13723725      -1.31050907       0.85082153      -0.29896473
O        6.79225118       4.40775779       5.70807017      -0.01826324       2.33575697      -3.04172207
O        8.04415833       3.92127377       3.14605881      -1.30717245      -1.54534920       0.99383461
O        1.01132542       7.38921841       0.55543770      -0.37343058       1.52926644      -2.94320682
O        1.73371474       1.29306736       9.65903399       5.06803670       0.82768815      -1.94093064
O        6.80173289       0.41186624      11.02743723       0.17016417      -1.97572865       0.77405671
O        9.49630240       0.90811766       0.31662337      -1.80492205       0.66078507       2.55963655
O        8.84646977      10.30686063       6.72293296      -1.79646837       0.90502490      -3.54054625
O        3.29751318       3.90551094       4.97931465      -1.28098686      -2.47311033      -2.78213184
O        5.11308883       4.02751818       2.79598842       0.66079820      -0.63053240      -0.99906521
O        0.34704985       9.50413489       8.90034472       0.65618731      -2.48776376      -3.35499658
O        0.75140949       4.95359648      10.66614216       0.04329295      -1.50704667      -0.40488443
O        3.97289570       5.76397922       6.41824947       0.87055869       0.68544617       1.21585580
O        1.20260256       1.51578186       1.96943344       1.54132442       1.45636118      -0.63426473
O        4.65393499      10.12933211       1.37364948       0.60043265      -2.39359267       1.71354521
O        6.74828135       6.42229501      10.87180759       2.59471246      -0.50633996       1.40114875
O        9.94710826       6.79573512       9.92745696      -2.29514338      -0.09351493       0.62975502
O        8.12304968       2.00392888       7.71348600      -0.45188469      -2.60043911       1.26707631
O        2.77859569      10.72942818       6.86891927       1.78611045      -1.17436081       2.44906727
O        2.37756582       7.42297732       2.14759564       2.19301245       0.28387531       2.30293300
O        5.22118784       2.56018264       6.26129950       1.40786444       0.32824442      -0.42425945
O        8.80419238       4.11335964       8.01690935       2.49130499       0.55033186       0.46866859
O        5.08030059       6.40930425       1.83924150       1.89064448       1.89332577      -2.70423453
O        2.42308957       5.83478939       8.72765113       1.45552405      -0.69434289      -0.03452261
O        6.25091620       2.63593171       0.35498952      -0.61930790       2.48331792      -0.28483864
O        2.10532180       6.19284454       4.41916397       0.39119492       1.93556736      -2.47222578
O        0.06770876       1.06285549       7.37095675       0.77088020      -2.07966162       0.87283871
O        5.79066417      10.54040795       5.21359616       4.56609972      -2.00811139       1.32926511
O        4.88791271       1.22339126       9.01327689      -0.71514796      -0.19492487      -0.27081511
O        5.82032290      10.06695378       7.91905102      -1.33115130       0.98499968       0.25970229
O        3.37334278      10.42052511      10.46845749      -0.80605696      -0.49219400      -0.68303217
O       10.58780185       7.17755987       2.12202354      -2.32352747      -2.70217374      -2.03806706
O        8.97424219       8.13306199       4.34033627      -1.03768861       1.81338866      -2.04648765
O       10.73822579       4.31327022       1.78202422      -0.06117814       0.84551140       0.11066041
O        5.88164080       4.19084779       8.70702682      -0.00617723       0.33599520      -0.07732103
O        1.37151353       0.67085948       5.07354286       0.08187759       0.58145903      -0.02998979
O        0.40277507      10.17643744       0.37290874       2.04560338       0.44728720      -1.42433391
O        9.66603632       8.16827031       7.65237103      -2.13667827      -3.06895248       0.25505826
O       10.74118946       1.99088781       9.85097036      -1.50768993       2.84081979      -0.16982903
O        3.87598683       0.93224224       4.25122801      -0.11487846      -0.25597167       0.59709576
O        6.50298531       8.49368440       6.26560894       1.37925770      -3.04975057       0.13952119
O        7.12051921       1.47059844       4.93728206       0.10570171      -1.82957980      -0.55684120
O        8.09665130       6.11529775       2.18309819      -0.81976323       0.83862187      -0.31863172
O       10.97340022       5.46634038       4.33385677       1.74416116       1.04697033      -1.80107759
O        6.05195485       6.47396636       4.35618196      -0.29800750       1.60705738      -1.57712830
O        3.26847913       2.99710504      11.10219896      -0.99865866      -0.58027590      -1.84413872
O        5.94128504       8.89850278      10.10475834       0.98336856       2.42550523       3.50315545
O        4.40314822       1.41273394       1.80535418      -1.21426194       0.95711249       2.05148488
O        3.35855984       3.04485638       7.71435149       0.97337914      -0.52911723       0.39869560
O        8.40946484       8.76279102       0.78951073      -3.03662529      -1.14521956       1.44800599
O        9.09592398      10.89043679       3.33661619      -2.78313097      -2.43072486       1.87111533
O        7.46831980       6.34328981       7.78822196      -1.35331166       2.33607724      -1.37360706
O        2.26414782       4.14796583       2.01486611       0.20928263       2.11198861       2.56635032
O        1.21422178       3.40214280       7.70039028      -3.34501334       0.23153793      -2.61911089
O        6.40398259       9.30231594       3.27216312       2.74368660       1.09311532      -1.81501947
O        0.57130150       9.16955087       5.41955994      -4.86580974      -5.11244578       0.14305929
O       10.13712827       2.05289359       3.58516548       0.90323424      -1.45246509      -1.22607327
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.89922558 stress="0.033797613969027904 -0.017309227834165136 0.011056058183619703 -0.017309227834165136 0.05616653325341046 0.005493324441100221 0.011056058183619703 0.005493324441100221 0.04455703385832355" free_energy=-2683.89922558 pbc="T T T" config_type=melt 
Hf      10.92803475       8.34391824       3.55106379      -4.78554284      -0.88954976      -1.05307930
Hf       7.99232192      10.22328996       4.61848897      -5.01316989      -0.43807773       5.68215255
Hf       7.99508699       2.05348617      10.55475081       1.30327556      -0.14453490       1.49676011
Hf       6.56025412       9.76018877       0.75585111       0.66629090      -0.57108787      -1.02591795
Hf       4.77775140      10.44618162       3.59727520      -0.53622204      -2.48921662      -1.37754123
Hf       6.92536281       3.40026387       7.33281353       0.14587471       1.96308281       0.20926019
Hf       2.03757872       9.14303642       0.53058203       4.87434405      -5.58807097       2.03034180
Hf       5.03598366       7.10067796      10.84914074       1.87666782       0.31470594       0.56893354
Hf       6.06487730       4.60364106       0.71064481       1.84164524       0.62711158       3.86370724
Hf      10.40115271       3.07858430       7.18487842      -2.69864425      -5.39906996      -0.67990898
Hf       7.28529767       7.57195453       3.07001540      -1.46329138      -3.96158269      -1.91856540
Hf      10.55251200       0.62820099       2.20153390      -4.10617137       0.91479195       2.36672664
Hf       0.81127055       5.60529782       2.55608035       0.34447334      -0.34378402      -4.38379696
Hf      10.56434148       9.64477344       6.99527350      -4.56452194      -0.46176709       3.45405948
Hf       1.06004143       3.07749400      10.75267339      -1.68023770       3.53276012       2.59566920
Hf       9.13752004       6.15406143       0.54763243      -0.15068619      -3.13238716       1.70206930
Hf      10.00001776       3.97446384       3.75269780      -5.24550509      -4.85917045      -2.38360638
Hf       9.50950353       5.97631508       8.14667043       2.22378770       5.09001046       2.07423928
Hf       1.96257885      10.05115552       5.01698914       0.96700640       2.96768993       1.23549369
Hf       5.85041282       6.54830435       6.27864536       1.81942901      -1.28903519      -1.04298191
Hf       3.01329462       2.37175643       2.79596554      -1.12032868       2.68742776       2.87560882
Hf       3.61047489       6.30669329       3.17071466       7.60594506       0.25694100      -1.30364137
Hf       2.06254735       4.93383833       5.86105981       3.10688174      -2.90313876       0.53146958
Hf       0.26150428       0.12268845       9.72690803      -0.71199244       1.94862512      -1.93252073
Hf       3.90443086       9.30402371       8.78441145       4.49806899       1.17979504      -1.93277987
Hf       0.93303542       6.92534492       9.81440050      -2.87233958      -6.12512680      -1.89490822
Hf       6.55904164       3.20380869       4.17202188      -0.10365776      -0.26274236       0.51621185
Hf       5.58819655       0.74538706       6.47300846       0.86778270       1.32425464       2.42791158
Hf       4.01595116       4.49827780       8.81563988      -1.91510510       0.74156884      -2.62440839
Hf       7.15051005       8.45416242       8.10961973       0.46212835       4.47846402       1.16037750
Hf       4.28764281       1.38306288      10.96661338       1.63937257       1.45036973      -4.72431785
Hf       2.13486924       1.59123070       7.53423472       1.31321529      -0.32107845      -4.73067761
O        0.39314251       5.41830924       8.02998341      -5.71673313       5.46344214      -0.61488383
O        0.64130926      10.02025165       3.04074720       1.04452966      -0.91153950       0.16252708
O        9.59484439       3.71954024       5.61229292       0.70643668      -1.20050328       1.14502590
O        5.10804086       7.60009654       8.35964508      -1.40711121      -0.46750576      -0.39407254
O        2.54120078       7.84399850       9.92314940       4.35405980       5.08681403       0.81463134
O        4.35222351       5.24533375      10.64323772       1.99270012       1.46691222       2.08355297
O        3.70595913       8.68551203       4.08527327      -1.00593012       2.97462747       0.66737497
O        8.37214889       3.96004634       0.33663256      -1.44064818       0.32783514      -2.12240505
O        7.04159198       4.49483229       5.48966101      -0.50057082       1.12012396       3.87390314
O        7.99161860       3.76269367       3.16440000       2.01638608      -0.74144723       0.20329696
O        0.89896306       7.09635130       0.59431590       0.97962115       1.92238908      -1.90891751
O        1.86948492       1.45525225       9.37380533      -0.74892452      -1.69335584       4.55314273
O        6.93956372       0.02068418      10.65274564       0.58367250       4.15188506       0.51446982
O        9.31371979       1.19269677       0.71703267      -0.71689829      -0.41489402      -0.22602841
O        8.56226176      10.11166936       6.64598029       3.42814241       0.45122224      -1.09196006
O        3.24814217       3.64485904       4.71736118      -3.28499563       1.14789645      -0.55628001
O        5.43744050       4.15741410       2.87391198      -2.09435221      -0.52228259      -2.88934210
O        0.11710499       9.32073022       8.94036243       1.14190526       2.43101838      -0.69160721
O        0.18784618       4.80959850      10.88928840       1.61468004      -1.36710993      -2.68129758
O        3.93284756       5.61414841       6.72012668       0.31911606       0.68706136      -1.76082999
O        1.01832241       1.50374667       1.95193697       6.72964899       2.80268576      -1.68224589
O        4.70654281       9.72697079       1.59197511      -0.13353011       0.36839870       1.41400786
O        6.81010431       6.26781298      10.94484246       0.08195875       0.71410813      -0.92001170
O        9.91406445       6.97025666      10.11016364      -0.36848384      -0.60948473      -2.84513527
O        7.80506332       1.80878181       8.00965500      -0.27244956       0.59626564       1.52062585
O        2.70259671      10.28539238       6.87709709       0.71533792      -1.01294762       1.65681642
O        2.32964498       7.22175551       2.27194409      -0.30557065       3.07451856      -1.74881499
O        5.34686573       2.75262684       6.34487328       1.95771577      -1.81928226       0.08200909
O        9.09042782       4.19946468       7.83769228      -4.38884726      -0.54529259       2.60085637
O        5.36422870       6.70969039       1.93796087      -1.69162108       0.73033309      -3.63394466
O        2.42625573       5.66108158       8.78218264       1.69172161      -0.40680910       1.90493198
O        6.10666597       2.80479758       0.18319285      -0.96091700      -4.15247577      -1.62036093
O        2.06368120       5.95227014       4.06772859       1.02693526       1.07007230       5.17440605
O        0.24624384       0.83164883       7.46247698      -2.71349864      -2.03126557       1.87905730
O        5.86878111      10.45756381       5.20807512      -1.41616103      -0.58820604       0.35446553
O        4.84428355       1.19198934       8.77341680      -1.84093116       0.59680654       1.90179920
O        5.65224776      10.08057244       8.06520761      -1.54899609       0.00129508      -1.78208155
O        3.55022619      10.14752745      10.65832466      -2.10838232       1.11495631      -1.55434258
O       10.32803032       7.17467506       2.14497252       1.73480114      -0.98007212       0.87125297
O        8.86062558       7.89694576       4.00058276       3.17532987       3.09351241       2.53442898
O       10.84695292       3.98101631       1.88508658      -0.37980174       2.20873559       2.02253082
O        6.06219342       4.52846602       8.79080775      -0.13784871      -1.41612826      -1.87273508
O        1.39786836       0.75260376       5.35223238       1.04960928      -2.02595965      -1.11767874
O        0.72338610      10.30924394       0.35430097      -3.10471944       3.12662340      -1.00124280
O        9.40005520       8.02682025       7.92846698       1.20253665       1.90483571      -2.39022747
O       10.47377360       1.93683092       9.76541036       0.82219343       0.23083024       0.44556591
O        4.03770410       1.19719959       4.39488499      -0.25629113      -2.36133442      -1.24707067
O        6.91302527       8.31019765       6.27851784      -2.81507052      -0.38504800      -2.99023866
O        7.19952985       1.27424234       5.05145115      -0.34760157      -0.08315436      -0.00977482
O        8.13883850       6.04960875       2.13681381      -1.30990171       0.26602750       0.31389727
O        0.24484697       5.15956881       4.55371001      -1.54683131      -0.20010529       0.30082081
O        6.18220055       6.41597446       4.22350718      -2.02417695       1.69924734       3.21978675
O        3.21234871       3.21938702      11.09832581      -0.91763451      -4.19696363      -1.45284033
O        5.86439369       8.88548559      10.12937465      -0.25934247      -1.95676866       2.69855586
O        4.26459275       1.26063989       1.80985790      -0.37294064      -0.08238426       0.14141299
O        3.27970981       3.07722776       7.57243703       0.29308878       0.92101013       0.83212289
O        8.22858144       8.86576830       1.09037749      -1.34819109      -1.41113556       0.66634283
O        9.19719949      10.71720849       3.45229233       3.51275699       0.40019177      -2.72036573
O        7.50771083       6.69056836       7.70764318      -0.70092629      -6.31993952       0.09033284
O        2.16336780       4.38360000       1.94487478       2.80088885      -1.17906685       1.51267477
O        0.99104243       3.58068543       7.51099717       4.36990415      -3.00726224      -2.42026111
O        6.50577671       9.34189502       3.35867580       0.99247628       2.10747170      -1.56289029
O        0.37115844       8.73666911       5.49285472       1.01334962       0.49109130       0.02748293
O       10.27511205       2.05539175       3.57572464       0.24655463      -0.95869827      -0.45656181
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.41269518 stress="0.04407705366137371 -0.00282124261540092 -0.007998373215308373 -0.00282124261540092 0.0451753750369043 -0.007794207559816118 -0.007998373215308373 -0.007794207559816118 0.0669185280686877" free_energy=-2693.41269518 pbc="T T T" config_type=melt 
Hf      10.74111348       8.37519710       3.79749590       0.22737606       1.28050151      -2.19301878
Hf       7.97195830      10.11886606       4.59501106      -2.33625663       1.53079825       0.49595223
Hf       8.00594102       2.06555646      10.51077576      -0.12169780      -2.04063827       0.71714239
Hf       6.64315157       9.84273456       0.64411810      -0.64155437      -1.96425182       1.28082814
Hf       4.73094674      10.51997857       3.29398381       1.09948408      -1.26827162       1.87427086
Hf       6.97220201       3.41615266       7.45467870       0.94036334       1.24389826       0.80181122
Hf       2.17482174       9.13988114       0.51155240       1.85544232       1.75955199       3.49031246
Hf       5.04648448       6.86814909      10.97829558       0.20752652       4.79686632      -1.58832238
Hf       6.20593383       4.58805150       0.50633626       1.45289903      -3.04847197       5.14916205
Hf      10.28006750       3.21217155       7.24792219      -0.30423633       1.96976631       1.11703660
Hf       7.29513382       7.49722989       2.92330832      -2.45983714      -1.88570140       1.20985317
Hf      10.71089361       0.71435091       2.06547526      -2.55706332       0.74546973       2.94800386
Hf       0.84436857       5.51081770       2.57485972       6.04559708       2.45400412       1.88003952
Hf      10.43873045       9.70002548       7.09159612       3.59889771      -4.47600477       1.38269148
Hf       1.09117589       3.31491746      10.67403063      -0.18399209      -2.32100819       1.21898892
Hf       9.31862470       5.96691412       0.68887722      -1.75445158      -0.90207171      -1.91105951
Hf       9.86787559       3.90815583       3.96275476      -0.31347964      -5.36843611      -1.86395619
Hf       9.48163398       6.26492939       8.20447651      -5.58484594      -0.15302124      -0.45279504
Hf       1.88517822      10.08166918       4.88435668       2.69236934      -1.06607668       5.38322864
Hf       5.87615786       6.53516597       6.25471315      -0.22605173      -1.45966839       0.18963402
Hf       2.93567918       2.41303738       2.81254521       1.47285301       1.40637081       1.45962549
Hf       3.67068983       6.26328406       3.26613181       1.06768971       1.74638583      -2.92287833
Hf       2.09184754       4.82735189       5.96787436       1.04145947      -1.43970021      -1.38084969
Hf       0.06285439       0.27742739       9.77027839       1.25506068      -1.41420794       1.40066207
Hf       3.89250630       9.17230994       8.55604373       1.14501137       0.96405748       0.93954509
Hf       1.03680966       6.97751945       9.76975623      -0.27674325      -0.29894879      -1.11831502
Hf       6.62964965       3.26161476       4.30157203      -0.83367424       0.45615480      -0.95510971
Hf       5.82880472       0.75139327       6.59333771      -0.58166016      -4.08478721      -2.11137026
Hf       4.10397212       4.39903871       8.86678563      -2.63574105       0.37363185      -0.45338636
Hf       7.16209483       8.58211611       8.00849339      -1.42769315      -1.11137605      -2.96600636
Hf       4.13817422       1.38902011      10.86820591      -1.83092418      -3.17095556      -2.58208678
Hf       2.10797569       1.62730539       7.47687438       3.13886587      -2.83618186       0.75643092
O       11.10131526       5.58754233       7.55627811       1.48868193      -1.72874005      -0.39888053
O        1.09705347       9.91892737       3.27927585      -2.82910290      -0.55330074      -2.93750706
O        9.21931708       3.33843447       5.75623004      -0.00465654      -1.55410443       2.64088956
O        4.60373036       7.39706312       8.07353327       2.53354771       0.62811053       0.11870453
O        2.76545332       8.10162386      10.11277810      -0.00427350      -1.03152597      -1.18915816
O        4.39481668       5.03222048       0.02842003      -0.80830617      -0.20172712      -3.21030906
O        3.28363117       9.27121425       3.99120490       3.31640861       0.70832229       0.31407302
O        7.88659723       3.88765059       0.17691740       3.65831988      -1.50052343      -0.83558541
O        7.13580942       4.75182175       5.79654342      -1.89181848      -0.79236060      -1.65353067
O        8.19571434       3.26936361       3.27101262      -2.39657217      -0.09680283       0.36641602
O        0.91019552       7.12637258       0.47163333      -0.77140539       0.09376600      -0.88100981
O        1.76212322       1.29670226       9.70620897      -2.81033469       0.61211969      -2.49862306
O        7.32396538       0.10105714      10.44619640      -0.12421054      -1.58112441       2.55065112
O        8.96690276       1.41924065       1.30686074       2.18348300      -1.20018846      -1.77974136
O        8.80408908      10.06979694       6.41686960      -2.76428966       2.93496926      -1.84999795
O        2.41996961       3.54290120       4.38502774       1.06910649      -0.11349602       0.63761424
O        5.52341581       4.16530479       2.44272033       0.39087187      -1.18693508       1.92009690
O        0.12978541       9.34788757       9.02969472       0.21290837      -0.93042383       1.36028323
O       10.63927693       4.60597439      10.68788920       1.30491230       0.84039647       1.45446776
O        3.89955149       5.50155169       6.64155822       0.26691972      -0.31287962      -0.40858622
O        1.68917233       1.99427245       1.35707581      -2.50512816       0.93273635       1.03862291
O        4.73310702       9.21357901       1.76868558      -0.60004516       3.23041062      -1.61670190
O        7.08870187       6.24895675      10.74472028      -1.76352839      -0.62785053       0.60624263
O        9.81927998       6.95106975       9.92723226       0.63128267      -0.53946569       1.78976056
O        7.28748649       1.72089492       8.62928408       0.41600137       2.04660872      -3.14084231
O        2.62530605       9.37907090       7.25805957      -1.23821180       0.95076761      -1.43266367
O        2.31319372       7.53177054       2.19260467       2.11951973      -1.10588192       1.08939817
O        5.60975500       2.62972679       6.07207933       0.94201008       1.43295964       0.95180292
O        8.64137914       4.21865192       8.33016607       3.51669087      -0.45336939      -1.44656325
O        5.52505804       7.22746738       1.58809686       0.09122596      -3.45457348       2.14281534
O        2.31504010       5.51744703       9.44010778      -0.16294494      -1.70951999      -0.28942130
O        5.72200528       2.36111178      10.73900930       3.14750973       2.48669678       1.29373482
O        2.27024655       6.26896282       4.54392151      -0.48308886      -0.28192752      -0.39510888
O       11.07612436       0.22041083       7.84043436       0.40435384       4.61653108      -1.83091820
O        5.73037748      10.22177580       5.39018878       0.97571502       1.63899387      -1.69966201
O        4.23592391       1.28964806       8.74603775      -0.66378418      -0.74471696      -0.88454283
O        5.55353794      10.14407195       7.79947941       1.76663408      -1.61413981       1.61595652
O        3.44117172      10.40806406      10.70615275      -0.53919021      -0.45715292      -0.36506395
O       10.43833125       6.70196731       2.26113427      -1.24367171       1.44318905       1.02590412
O        8.90300094       8.19967512       4.12441083      -2.30700009      -0.76624039       0.00632533
O       10.93534964       4.07875490       2.30983418      -1.53297370      -1.45042518      -2.78364716
O        6.04049903       4.59079170       8.60340842      -2.53373089      -1.06332390       0.71878072
O        1.64325649       0.68580536       5.73733370       0.80841707       0.59037612       1.36435681
O        0.75694319      10.83721718       0.57726650      -0.83240832      -1.97818729      -0.81722780
O        9.07875251       8.34169910       7.77779634       0.33746180      -1.91567726       1.94851586
O       10.20593089       2.05172343       9.74936951      -0.03706978       0.32225954      -0.06272099
O        4.22795669       1.05248618       4.41990883      -1.30755236       0.92968382      -1.25837516
O        7.05351177       8.13543575       5.88482751      -0.98226156       0.37631050       2.41216563
O        7.35260490       1.07666375       5.17533364       0.18195854       0.13310894      -0.04042713
O        7.85154819       5.79226774       2.17130947       1.61778240       0.21568495      -0.53848163
O        0.15438428       4.72858042       4.89696501       1.98010906       3.11480979       0.33206323
O        5.63229034       6.70310260       4.23414062      -1.53747231      -0.41195813      -0.20014054
O        2.97382173       2.90055928      10.74296897       1.08043201       4.00127446      -1.05028130
O        5.82346429       8.57593973      10.44534379       1.68653217       2.59599058      -2.15008420
O        4.18743794       0.82451400       1.81613046      -0.29121888       1.59964070       0.08247946
O        3.35608178       3.21538303       7.54615361      -0.96357594       0.67714057       0.46345921
O        7.92865036       8.47227002       1.51211042       1.39220312       0.84330278      -4.25180253
O        9.91351996      10.23346444       3.26159733      -1.74786476       0.36248183       0.64735002
O        7.36946047       6.35585549       7.71807913       0.25978755       3.82897500       0.44318690
O        2.72218404       4.67401781       2.17979396      -0.47303612       0.73202167       0.34594237
O        1.19665400       3.06496298       6.63103530      -4.52381239       0.79250144       1.86339746
O        6.83697320       9.94554779       2.90973920      -0.75196135       1.21895746       0.81751519
O        0.14310661       8.15118925       5.72123132       0.13319544       3.44324712      -1.22418930
O       10.61000174       1.92642818       3.61553342       0.34152652       0.56652020      -0.43724191
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.83296806 stress="0.03583707494828525 0.01369280789345544 -0.007089823089746586 0.01369280789345544 0.05634910724444395 -0.0066912849187918955 -0.007089823089746586 -0.0066912849187918955 0.04649069926061425" free_energy=-2696.83296806 pbc="T T T" config_type=melt 
Hf      10.19242786       8.62654978       3.87936603       3.44834956       2.78049960      -4.54442274
Hf       7.62795976      10.29118866       4.56731756      -2.33540928      -2.97626706       0.66428018
Hf       8.09005951       1.73746837      10.37782986      -1.26514401       1.48198216      -1.18677976
Hf       6.83847525       9.75998140       0.35935583       0.74192170       1.71664468      -0.00352409
Hf       4.81600269      10.89287831       2.71724391      -0.69089565       2.26420923       1.65768516
Hf       7.24604737       3.62705478       7.58259407       0.41527302       0.50243517      -0.55935876
Hf       2.56400092       9.28358511       0.87357801      -3.04085342       0.05160052      -0.76055817
Hf       5.10187237       7.17826442      11.04265235      -0.90357119      -2.61325421      -0.57285026
Hf       6.68580262       4.13204927       0.87051537       1.35375447       0.59531103      -0.36107345
Hf      10.25167268       3.55469269       7.79319507       2.25157904       0.36263949      -0.86447089
Hf       7.02584948       6.82412084       2.55111912       2.41291204      -0.56897509       1.51670744
Hf      10.95570293       0.89183811       2.04425704       1.92009725      -0.14282333       0.16342254
Hf       1.01011238       5.42279630       2.97060192      -0.96104297       0.75659345       1.23949259
Hf      10.47899785       9.85876753       7.48193857      -2.22482546       1.70006773      -0.31846611
Hf       1.18300012       3.47033951      10.60027822      -1.93407059      -2.35269432       2.48767908
Hf       9.54538362       5.42269500       0.88904660       1.20758774      -1.00639392      -3.74832961
Hf       9.88540760       3.09644310       4.29523216       2.84771532       0.79103019      -3.05516898
Hf       9.10279579       6.59146622       8.43889142       1.51480544      -0.06149696       2.55245249
Hf       2.13105318       9.80912027       5.06369216       0.17342846      -1.13078604      -1.86418097
Hf       5.68855482       6.38807969       6.23490912      -0.20266955      -0.54007195      -0.52335062
Hf       2.96425161       2.83423827       2.76440478       1.24324712      -2.28135764       0.26620268
Hf       4.04740707       6.61970932       3.20615101      -2.52707043       0.91662936       1.30441476
Hf       1.97843420       4.70753725       5.91537350       0.97493124      -1.37055806       3.06903622
Hf      10.64253118       0.36210936      10.04794582       2.37205876      -1.26019820       0.32535811
Hf       3.87457108       9.06211030       8.11862594      -3.94918058       2.24508563      -0.06253720
Hf       1.03255519       7.18237060       9.60389336      -2.62180255      -0.17662372      -1.85329364
Hf       6.48697512       3.09382775       4.48995659      -0.29136090       1.22203894      -0.79996279
Hf       6.42202588       0.67314649       6.63810715      -0.78569569      -0.52444342       4.88220977
Hf       3.82736134       4.48557250       8.91794227      -2.38307311       0.99676870      -0.45111983
Hf       6.94235412       8.87629989       7.88216182       3.36486475      -2.47538144      -2.46187647
Hf       3.74057986       0.93571530      10.26728800       4.19964304       1.54810434       6.36455286
Hf       2.09058818       1.51434390       7.50245981      -5.29580672       3.25083616      -3.15827066
O       10.87588145       5.72690531       8.23004028      -1.07129962      -0.18857418      -3.84540606
O        1.25139210       9.47669119       3.24973363      -0.93287606       0.75247709       0.60752017
O        9.18014576       3.28825262       5.96239697      -1.69141565       0.08237179       4.54315756
O        4.79025965       7.69990455       7.46732869       2.47009053      -1.61283482      -1.01093503
O        3.54323064       8.01518693       9.66047273       0.00484423      -0.11108398       1.70203596
O        4.24726834       5.54305845      10.77642077       0.44277649      -2.29417683      -2.98183858
O        3.50858869       8.63049068       3.83149896       1.06947106      -0.20531061       0.09669851
O        8.56544036       3.30827013       0.29132407      -2.62350252       4.38421466       1.68925317
O        7.12766204       5.02796335       5.82275331      -1.32486965      -4.03836413      -0.40392016
O        7.99398536       3.14050323       3.21521709       0.22903464      -1.15688390       2.19495607
O        1.54727298       7.86286007       0.09399018       1.09810073       0.82758400       3.22174749
O        0.43567615       2.02223597       9.30616765       2.71359203       1.32276878       0.11390002
O        8.42424178      10.86552647      10.20735175       0.40584665      -0.73094934       1.69711986
O       10.31841421       1.82572891       0.25049841      -1.06426183      -3.26461507       0.88059377
O        8.37261285      10.05259404       6.61884127       1.01273114       2.21853815      -0.34661745
O        2.40180548       3.43226093       4.68176122       1.39252765      -1.31097208      -3.62219633
O        4.97938696       3.31831444       3.18541596       2.16034150       0.30692414       0.59141083
O        0.27927300       9.40076141       9.38628048      -0.96109330       1.84810324      -3.00966484
O       10.92401132       4.83896322      10.57185608       1.26500375      -2.55297770       1.59539878
O        3.93552722       5.41429037       6.45544357       0.97169499       0.13540594       0.60954968
O        1.23233393       2.51683894       1.62603604       0.36923346       0.52204185      -0.62684920
O        4.56746984       9.81573361       0.91907810       2.47383661       0.77702774      -0.07607597
O        7.20549718       5.92262474      11.02588575      -0.11049444      -2.35220357      -0.04080400
O       10.22042881       6.91546357      10.16669137      -1.79901781       1.41747023       1.09844914
O        7.26794215       1.72834865       8.23232396      -3.84004478      -2.90104333      -1.23828045
O        2.16870579       8.76515768       6.74670610       1.19807545       0.75639984       1.39068160
O        3.90294424       7.54531356       1.49285232      -0.55794577       0.65797214       0.22193269
O        5.81408377       2.39657234       6.36734897      -1.76251998       2.98317587      -1.08760251
O        8.57440336       4.73175725       8.64503814      -1.32131932      -0.11235793      -1.51969180
O        5.65277847       5.69766044       1.77958515      -2.59918116       0.50259826       1.03173231
O        2.06145594       5.61597136       9.03197229       2.41310735      -1.83979339       0.84294005
O        6.26508856       2.00285380      11.03533136      -0.44207218       1.40522311      -0.33149932
O        2.42608457       6.09312229       4.60104426      -0.52589920       1.89472722      -5.09752837
O       10.57543055       0.82551000       7.49486735       1.00424794      -4.94590464       1.27061327
O        5.56612917      10.41709670       4.43640875       1.75289455       2.00593652      -1.57891641
O        3.50765278       0.90276068       8.45213077       2.26608077      -0.90818157      -3.18975095
O        5.55714784      10.23131572       7.70192665      -1.93020194       2.13619471       1.56485827
O        2.72058157      10.52866921      10.31057072      -0.98277664      -2.85150235       0.69002765
O        0.17230072       7.37849278       2.28277713      -1.55242763      -3.67142658       2.88881825
O        8.19857360       8.06074522       3.64136032       2.82448057       2.29109555       1.63836557
O       10.38129059       4.22185818       2.14311425       2.24844679       1.90295848       2.01450049
O        5.65553011       4.43487060       8.18936702      -0.22759937       0.48756885       1.35682489
O        2.50125372       0.42216090       5.97920734      -0.50031743      -0.79418875       0.02418704
O        0.80199254      10.79315783       0.73008541      -1.34788380       0.39750985       0.04820660
O        8.89327875       8.59940876       8.59259593       0.47571683       1.11834385      -1.51124863
O        9.04961549       2.50369545       8.86607109       2.78523442       0.03854798       0.80595095
O        3.57388615       1.11037579       3.68908378       1.10757038      -2.11101896      -2.32445208
O        6.54202356       8.96567439       5.83822168       1.07873608      -0.29327112      -0.61949928
O        7.40328903       1.28117035       5.14209500       2.29919893      -2.35719506      -3.52928651
O        8.07326303       5.22878407       2.19912116      -0.36935311       1.36297332       0.45599411
O        0.13685771       4.68899246       4.87233204      -1.01782904       1.35457734      -3.92565833
O        5.86204603       6.70182958       4.21674634      -2.11304959       0.02299520      -1.01631201
O        2.98766865       2.77938654      10.26952059       0.08236814       3.83407541      -3.11960888
O        6.12993284       8.37033717       9.84083842       1.38435731       2.98118678      -0.07339975
O        3.61671569       1.65574342       0.92944574       1.12673416      -1.30016800       4.08243648
O        2.66640728       3.40833783       7.62448204       3.34483589       0.12551566       1.27583692
O        7.36397487       8.16874504       1.17260550      -1.01357958       1.13658358      -0.57666785
O        9.84381165      10.55627707       3.08484932      -1.82465872      -2.62969234       0.93191363
O        7.31475625       6.97543348       7.32589985       0.42947675      -0.17024927       1.40819779
O        2.76675688       4.83442330       2.00643538      -1.90780213       1.21278448       2.16207645
O        0.76804714       3.21769192       6.64749579      -3.47677115      -1.32622951       1.65774463
O        6.91273715      10.98331768       2.00664864      -1.79759826      -1.51788446      -0.26209258
O       10.94931418       9.47297422       5.55309831      -0.04446742      -1.29182895       0.09134638
O        0.07597943       1.54009272       3.95208234      -2.19625557       1.93585977      -0.87507258
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.94410392 stress="0.04199520736134812 0.01078422900801824 -0.0041789475848529375 0.01078422900801824 0.05464934860070579 -0.005718892206419094 -0.0041789475848529375 -0.005718892206419094 0.0360867068707635" free_energy=-2694.94410392 pbc="T T T" config_type=melt 
Hf      10.16799449       8.67296701       3.83790115       3.18565786       1.11116736      -3.77388620
Hf       7.62065432      10.29746445       4.54745166      -3.65348849      -3.02758130       0.90779404
Hf       8.09073062       1.71308210      10.35079858      -1.35268148       1.23110076       1.21562261
Hf       6.85671492       9.78184119       0.31038324       0.07819552       2.76301187      -0.16763592
Hf       4.80469981      10.94229753       2.68885131       0.16086166       1.89384199      -0.41457158
Hf       7.24296196       3.62243744       7.57215857      -2.47882941       1.18258327      -0.84697270
Hf       2.57182841       9.30642257       0.89752465      -3.07894795      -0.38936752      -0.86539439
Hf       5.10308252       7.19739167      11.04717628       0.00068263      -3.35047718      -3.99568993
Hf       6.69962888       4.12318913       0.93078207       1.29103991      -1.02796243      -0.98383169
Hf      10.30215599       3.58200121       7.83670161       0.89237514       0.77098943      -0.26513434
Hf       7.00928014       6.72673835       2.56255129       3.74226653       3.27853950       2.65211750
Hf      10.97208411       0.89258120       2.03662826       3.07370549      -0.98566251       0.66851673
Hf       0.95557698       5.42092914       3.01101261      -0.19499917       1.68196147       1.01128164
Hf      10.46618981       9.88531619       7.49363932      -1.88190518      -0.06408452      -0.73219651
Hf       1.21439838       3.43463324      10.62040159      -0.93001970      -1.60838649       2.32690271
Hf       9.55068785       5.39613112       0.89767371       1.70834758      -1.73958218      -3.77886384
Hf       9.91893837       3.05852913       4.30856713       1.03787961       0.49484762       0.04912037
Hf       9.10508957       6.60037035       8.48304874      -0.09743789       0.07898959       2.48640147
Hf       2.18950016       9.77596093       5.07485286      -0.79100695      -1.38881873      -1.60686962
Hf       5.67103147       6.36816692       6.21238844      -0.70831923      -0.28233839       3.84276569
Hf       2.99191356       2.85066166       2.71755992       0.71708362      -0.86104336       1.43950458
Hf       4.06326631       6.66456940       3.17512385      -2.93463906      -0.55613146       3.46924867
Hf       1.94444381       4.70706374       5.90987190       5.96437184       0.11777708       3.19697772
Hf      10.63028761       0.35298541      10.09559219       3.20159581      -2.41144465       0.16707212
Hf       3.83953649       9.08445360       8.11068904      -1.60608553       1.58756258      -3.30427119
Hf       1.01159322       7.20808454       9.59913950      -2.24790068       0.40999397      -1.16324425
Hf       6.46627838       3.05515338       4.50111574       0.52367011       1.97714440       0.09212717
Hf       6.45807369       0.68755000       6.67058194      -3.23201815      -1.18337109      -0.83029275
Hf       3.81052876       4.52885544       8.92164881      -3.07407917       0.23173207      -2.07650448
Hf       6.92802603       8.89120489       7.88630444       2.49584205      -1.49465481      -3.79918642
Hf       3.73397807       0.87319491      10.26321092       5.00975852       2.29192497       0.46146642
Hf       2.04688282       1.51029070       7.48442018      -3.50141684       4.52267798      -1.29655398
O       10.84527203       5.87186086       8.12436957      -1.41534318      -0.93011483      -3.11230919
O        1.27355545       9.65917539       3.22314565       0.52984603       0.10015106       0.60429928
O        9.17283654       3.33795941       6.14896724      -0.19857072      -0.18628322       0.50571364
O        4.73160430       7.64393408       7.38679822       1.42631358       1.72263772       1.10258491
O        3.52305240       8.10567028       9.58286596      -0.14962724      -2.06207396       4.33777206
O        4.28859060       5.49304365      10.63305813       1.10925589       0.29954327      -0.19365569
O        3.56199602       8.44473058       3.70158181       0.59256438       1.81538924       0.35880353
O        8.51094817       3.31095090       0.39854459      -2.02190381       2.62774491       0.40164418
O        6.93684052       4.89383962       5.88484140       1.04343129      -4.50315837      -0.39952723
O        7.99734701       3.20159465       3.20795307       1.81474955      -1.72743130       2.38996411
O        1.57994881       7.86388328       0.11522606       1.53066610       0.73756457       2.96144923
O        0.51862003       2.02364539       9.35906949       1.18899012       0.51199293      -0.73815510
O        8.59378731      10.71160215      10.15578813      -0.31962939       2.09616217       1.89338215
O       10.32647873       1.85208564       0.28648791      -1.40299911      -3.77203910       0.56078996
O        8.38552475      10.19536243       6.75380362      -0.78034469       0.94796967      -1.31601725
O        2.46432198       3.32476139       4.76818560       1.01597246      -0.44518036      -4.15201404
O        4.97939717       3.31937775       3.34595262       0.13343528       0.52376807      -1.74379471
O        0.33610584       9.34421680       9.45590116      -1.12564027       2.66755983      -3.59931268
O       10.92847894       4.86801849      10.53619225       1.14532019      -2.79464863       1.45191313
O        3.93984077       5.49706120       6.50507539      -0.49692435      -0.71302113      -0.14456397
O        1.18457760       2.59199465       1.52231356       1.75945616      -0.45593058      -0.17844411
O        4.60720409       9.84967013       0.84418785       2.55412233       0.38765737       0.31552085
O        7.24135073       5.78593697       0.00547161       0.20025649      -0.88977432      -0.65304797
O       10.20759011       7.05576734      10.20048349      -1.70010806      -0.40809615       1.31128410
O        6.99597360       1.62156853       8.07198456       1.37232133       1.64386329       4.35195987
O        2.22112167       8.77531994       6.77922699       0.57855616       0.80902711       0.61357538
O        4.04019882       7.53133880       1.42590219      -1.97351812       1.28228663       0.76883842
O        5.73112556       2.47965417       6.18030219      -0.56656543      -0.55881502       0.76722625
O        8.45566969       4.61610077       8.71938434       0.46709259       3.47820512      -1.43062648
O        5.66428117       5.72539281       1.81424876      -4.13588570      -0.68978100       0.17047223
O        1.98967666       5.67151764       8.89787166       2.47418747      -1.82740511       1.14594588
O        6.27041778       1.98187205      11.01518034       0.12051312       1.07810319      -0.62265090
O        2.50254595       6.29655535       4.66489531      -1.25880028      -0.70216672      -4.17672543
O       10.62243513       0.75380391       7.36673828       1.04152755      -2.97469428       2.27258486
O        5.47197693      10.50887362       4.40240936       2.24007737       1.08464199      -0.61391600
O        3.56536922       0.97942677       8.32140112       1.55364461      -1.22254887       0.04705128
O        5.44660110      10.40747259       7.65991195      -0.02308526      -1.29859436       1.68232037
O        2.75035326      10.49834526      10.37419063      -1.91208759      -3.53905699      -0.28983133
O        0.24558517       7.27554194       2.27281469      -1.97781234      -3.01221559       2.85026376
O        8.08758178       8.15049548       3.60487532       3.15724183       2.18186395       1.21508017
O       10.47027744       4.08935046       2.12613561       0.69658836       3.00739835       2.35928418
O        5.51393732       4.48309766       8.16013837       3.75620008      -0.82038924       0.46027223
O        2.33775305       0.33599211       6.05435361       0.09787800      -1.28341822      -1.90877810
O        0.87938384      10.72324225       0.66685137      -2.99368582       2.02765948       1.04620069
O        9.00111752       8.63596085       8.65358639      -0.51085014       0.50771228      -2.46827726
O        8.95559343       2.54731429       8.91238058       1.93086699      -2.02215210      -0.65132115
O        3.52151192       1.16152787       3.45921023       0.68702009      -2.87225954      -0.43469604
O        6.42097145       8.80638098       5.80477244       2.31773122       2.24497727      -0.17541614
O        7.47657492       1.21643848       5.06493730       1.64726455      -1.92167752      -2.48451901
O        8.05577444       5.19280446       2.19149271       0.86451307       1.46052924       1.25217319
O        0.29343903       4.69077376       4.92670072      -4.44008627       0.95122614      -5.41789133
O        5.96796732       6.61886482       4.41863393      -1.62248529       0.57198593      -7.89140356
O        3.08065916       2.75752353      10.20120469      -1.62388846       4.24727704      -1.60463440
O        6.14769367       8.38840056       9.72134045       0.62662246       2.16737715       1.36316680
O        3.67853187       1.48299262       0.86839252       0.60024956       0.36515814       5.83352498
O        2.80005339       3.39495487       7.55270131       1.37466426      -0.62033366       0.73300754
O        7.37249235       8.24054154       1.06256225      -0.96031843      -2.01970105       1.41732765
O        9.96495817      10.43277256       3.05032410      -2.40927935      -0.89537680       0.17360975
O        7.46290184       7.06443077       7.23391944       0.22542928      -0.66879053       1.73616877
O        2.63933135       4.92427997       2.10566324      -0.36958717       0.48231135       1.04568369
O        0.77561882       3.31463633       6.71179391      -3.88019744      -2.21923452       2.48303357
O        6.92873723      11.05047262       2.01009981      -1.65086913      -1.78125660      -0.33649431
O       10.94914868       9.36488276       5.50957933      -0.25077187      -0.70692459       0.92194346
O        0.10456686       1.39174619       4.07775424      -3.02326391       3.25986051      -2.25363245
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.16675783 stress="0.03541301672575249 0.010163264198593404 0.014230251748783977 0.010163264198593404 0.08314020320898693 -0.0006224361266125897 0.014230251748783977 -0.0006224361266125897 0.054180446814069506" free_energy=-2693.16675783 pbc="T T T" config_type=melt 
Hf       0.67529721       8.98644177       3.86302906      -3.00531904      -0.66539595       2.52522809
Hf       8.68865208       0.48795009       4.12259499      -0.57004944       0.15798455       2.34846557
Hf       8.91542778       2.83141988       0.72693669      -0.00356931       2.60981771      -1.32707602
Hf       8.10525620       0.01242884       0.03050656       0.80657818      -5.22739057       0.50883319
Hf       5.14900846       1.43713987       1.00695877       0.44045097       0.98141462       2.81203581
Hf       6.95972363       3.74891673       8.63199129       5.71019740      -2.76350922      -0.48562499
Hf       2.48732794       9.71566014       0.51656917      -1.19377004      -0.58253220       4.72401965
Hf       4.71939850       8.77024564       9.72631790      -1.85931857      -1.88898621       2.08005224
Hf       6.40168802       5.03661601       2.48471381       3.27147325      -0.07751465       0.13006183
Hf      10.52892302       3.59689611       8.07250128       3.97742574       1.69391236       5.87643434
Hf       6.48458803       9.36922109       2.44201134      -1.44376879      -1.21012927      -2.23596143
Hf       0.07478661       1.56262617       3.42314409       2.98753242      -1.17751459       0.77487154
Hf       0.36004927       5.32323976       4.33885199      -0.33641423       1.64117357      -0.18884156
Hf       9.75248058       7.13861870       6.61197635       1.36965243       0.14157794      -0.59921732
Hf       1.25852482       3.19489656      11.05799322      -2.18421877       1.51746214       1.92144860
Hf      10.75141303       6.26658184       1.53662366      -0.89777167      -2.87441345       2.49158120
Hf       8.80335755       3.77121182       5.22775964      -1.00874689      -0.28140773      -2.28355359
Hf       7.92006835       6.93473633      10.00566131       1.23803263      -1.56738178      -1.44745416
Hf       3.79119290      10.40057735       3.79222245      -3.82525354       1.07611225      -1.66264159
Hf       3.96597790       5.46531216       5.24510494       2.34179977       1.39466303       0.72040588
Hf       3.06469140       3.40895129       3.43968078      -1.40283851      -2.18658076      -5.30747665
Hf       3.06345904       5.84248858       1.40849869      -0.15778862      -0.61413488      -1.54686515
Hf       2.69395727       2.74379857       6.54815562      -3.92411866      -1.86633695       0.87511183
Hf       0.09520610      11.03781087       9.75855543       1.71090745       1.51896389       0.73853551
Hf       2.60595886       7.58303948       7.30247569      -1.13326936      -0.33688994      -2.44536117
Hf       0.15056578       7.35444251       9.69874258      -0.05902353      -2.48040889       2.52975478
Hf       5.46446345       1.54282980       4.84704962       1.91963271       0.71507690      -2.72419853
Hf       6.77731874      10.52921570       7.47715262       2.36372912      -2.44862485      -1.67723717
Hf       4.69397613       5.47845965       8.82775548      -3.34156964      -2.54093627       3.89560668
Hf       6.51015446       6.34893381       6.43926066       0.65721358       1.35995308      -0.70853758
Hf       4.47462084       1.32563734       8.75254346      -0.36150654       0.85932508      -2.50028040
Hf       1.39701232      10.42017767       6.82172564       2.77533706       3.70485420      -2.38523564
O        9.10496395       7.61085360       8.55537451       0.91568761      -0.06566405       2.12637336
O        1.82741302       9.16338160       2.43014687       3.22684967       0.82276625      -3.36660215
O        8.91244711       3.22044955       7.37460386      -3.84837594       0.29119289      -3.72875240
O        4.60830538       7.38051499       6.24437106      -0.55976769      -3.25172331       0.36133275
O        2.79594632       7.80463269       9.35940193       2.59911543       1.59700296      -1.63406068
O        3.50599134       5.33108558      10.66239297       0.85129698       1.82076099      -3.05196650
O        3.68544789       0.22223710       1.64680541      -0.70817023      -3.49282814      -1.64437333
O        8.75998996       1.73208318       2.59995554       1.60026078      -0.53883388      -0.50676113
O        4.17600454       3.40310692       5.08618229      -0.02634637      -1.52835073       1.55691868
O        8.41926311       4.99376270       3.58329844       0.24431604      -1.32949481       0.95343732
O        1.06654547       6.50025489       0.45791404       2.82768179       2.48318678      -2.57120147
O        2.08576480      11.10159539      10.42341736      -1.07846022       1.05064767      -1.53289711
O        9.82199862       1.09092930      10.86100288      -1.10814536      -3.39192281       1.57668074
O        1.16457741       2.12945516       1.61725864      -0.78460052       0.51550753      -1.16000166
O        7.75440829      10.13821391       9.37964048      -0.82152420       0.31698223      -0.90176301
O        2.12730533       4.79762640       4.69631057       1.32561172      -2.05056777       3.39186399
O        5.38786589       3.25596832       2.12106919       0.79910408      -0.72771426       0.62431841
O        0.58782740       7.37585244       7.91376879       0.54589849      -0.14299419      -2.94570521
O       10.59417693       4.15557805       0.43265861       2.39571347      -2.19955238       1.73875759
O        3.09839622       5.63099033       7.19746343       0.36470016      -0.20732615       0.93393741
O        1.31357916       1.98014052       4.78610260       4.31543582       2.13357952       0.46192630
O        4.37121914       1.91449773      10.45031146      -0.69045391      -0.14870599       2.06949512
O        7.80212508       4.27033594       1.11462659      -1.92167194       1.48382148       1.77093758
O        9.59937220       6.39717087       0.01968252      -2.55069186       3.16832627      -2.88700406
O        8.45323095       3.45840517       9.95971948       0.41838734       0.64897532      -1.57757131
O        3.11187893       9.57886963       6.79105647      -3.05185293      -3.17291108       1.27051311
O        4.03657059       8.38317342       0.52837554      -0.30236280       2.21768964      -2.27490890
O        7.41756047       2.30419873       4.91564287      -0.63191943       1.56915504      -0.60005321
O        7.45684287       5.76212306       8.45296271      -1.77818294       1.50654423       0.68235220
O        3.94772846       5.45117490       3.29308678       0.19080025       0.61925780      -3.00910150
O        0.54546215       5.03456225       9.32159126      -1.52020157       0.13661208      -0.28325485
O        7.26576755       1.55080357      11.08404415      -2.85387891       4.01656319       1.57252253
O        4.53135228       8.70941668       3.77478540       1.98605581       0.89775121      -1.61364853
O        0.15590299       9.80180472       8.21791779      -0.28017288       1.92492641      -0.11286579
O        6.24384224       0.21392944       3.46280814      -0.80711224      -0.93127890      -0.16475535
O        6.63049448       1.87990132       8.35717102      -3.82647917      -4.62037517      -1.15374179
O        6.78246746       8.57881299       6.51022822       0.90967802       0.20210005       2.70330604
O        4.82903133      10.41576570       8.46637422       1.96803062      -0.60833969       1.00007356
O        1.22576391       7.42650236       5.29036922       1.56272725       0.29806585       1.46272969
O       10.86059546       7.34640598       3.26998374      -0.99606169      -3.37289879      -2.85545632
O       10.84194559       3.42994504       3.72211571      -1.84107071       5.03906195       1.00751865
O        5.67274567       4.17124969       9.89562062      -1.56783803       1.82519666      -0.07485451
O        1.34815957      10.72908085       4.73426352       3.79704357      -2.53045936       3.94552485
O        0.35612725       9.21637629      10.78364846       0.41206326      -0.83495871       0.02507368
O        8.20695901       5.57305563       6.12001194       0.00915028       1.40698282      -0.46677239
O        0.02033696       1.92270654       9.20531600       1.83856671       0.72257143       0.30980862
O        3.66028221       1.52646584       3.41749032       2.29471193       0.97200385       2.37901698
O        4.42015120      11.08959418       5.43851392       2.15524841       2.46778792       2.03808863
O        7.64291853       0.20694001       5.85861829      -2.11992091      -2.28845379       2.41428342
O        6.52019099       7.15547938       1.78722559      -0.08147501       0.51484371       0.79183636
O       10.53306652       5.24284769       6.16068132       0.59605756      -0.43990135      -0.89729135
O        5.96592190       4.95624649       4.41379744      -0.01866750       2.76377168       3.27159184
O        3.88915720       3.06143427       8.05896382      -0.42117560      -0.65980370       0.04489904
O        5.84837283       7.18584232       9.95412447      -0.43870375       0.86303831      -1.78107341
O        3.21412245       3.86295164       1.30904212      -2.90899580      -0.60210750       0.99707008
O        2.41459764       0.92770276       7.70525298       0.64596080      -0.33224272      -1.65786330
O        8.19709532       9.85096347       1.84662658       0.30495676       0.35708858       0.10601098
O       10.79766198      10.59454592       3.36605389      -5.01526769       1.72898462      -1.89136134
O        5.54447831       4.33776413       7.05174436       1.50769467       5.03893732       1.02808098
O        1.55171249       5.48402423       2.59201875      -3.01342038      -0.42339286      -0.34709196
O        1.06255237       3.18186115       7.30285423       1.58444115       0.49241161      -2.26757509
O        6.03585591      10.71014464       0.78624338       0.38648241      -2.40688434       0.13588647
O        9.73567421       8.39807265       5.24267897       0.05696608      -0.16786759       1.80858824
O       10.03859028       1.34486101       5.31440305      -1.92537429      -0.02874500      -3.02730940
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.36036873 stress="0.02152858475913669 -0.019381075336435218 -0.011392075413562295 -0.019381075336435218 0.03372559205302817 0.009320987465503779 -0.011392075413562295 0.009320987465503779 0.056493136115546044" free_energy=-2692.36036873 pbc="T T T" config_type=melt 
Hf      10.73802285       8.28660378       3.27496996       0.93668180      -1.79814594      -0.65789439
Hf       7.79855861      10.65546829       4.99762329      -0.84020581       1.74395738      -3.80725465
Hf       8.13562058       2.15157875      10.78327803       2.12244184      -0.48040991       0.24111115
Hf       6.70147304       9.97596493       1.29922263       3.60111243      -1.94326137      -2.60013855
Hf       4.81625516       9.98106489       3.62021130       0.05491749       2.22183681       2.12346686
Hf       7.17995452       3.52109217       7.25831504      -1.55644288      -3.85788535       0.28156280
Hf       2.10505545       9.22432107       0.86617371      -1.20814677      -2.13364875      -3.43692601
Hf       5.18346270       7.20907154      10.37118353       0.06840340       6.08827065       0.75607209
Hf       6.00983219       4.71050670       1.21366385       1.83717869      -3.36956829       1.59703545
Hf      10.07490578       2.08111214       7.41290381      -5.88623017      -0.46068357       1.44344445
Hf       7.38209246       7.51847644       3.51939751      -0.55259804      -3.18137199      -0.05710407
Hf      10.18182863       0.26647339       2.26643572       5.27344182       4.22295076      -3.41192504
Hf       0.90335348       5.92944801       1.81947590      -2.37171932      -4.26884266      -2.16383308
Hf      10.62124942       9.36334650       6.87784773      -0.63464636       3.68101878       0.70661922
Hf       1.24829803       2.84491647       0.11126317       1.92268693       0.11588031       3.33815229
Hf       8.34449249       6.39175102       0.38955005       3.10032115       0.37375706      -1.84764446
Hf       9.63333416       3.71668242       3.19013371      -0.11551407      -1.95687391      -3.85455925
Hf       9.21923122       5.96393890       7.80818105       0.76926253      -0.67860014       2.95091126
Hf       2.32346494      10.45248174       5.62412329      -2.40148827      -1.25985465       0.01487966
Hf       5.82164368       6.23959266       6.35903742      -0.50309408      -1.41755512      -3.29130357
Hf       3.13577226       2.58207397       3.14660929      -4.02758292       1.38917022      -2.56002656
Hf       3.97344740       6.48934110       2.99636352      -2.20085604      -3.26993349      -3.41908177
Hf       2.23457350       5.06947133       5.86025497       0.48837231       3.69331795      -0.60453345
Hf       0.55286290       0.00653259       9.45274788      -1.31721799       3.33389151       2.24103270
Hf       4.41928004      10.24189928       9.03933871       1.36036237      -4.58235600       5.68281626
Hf       0.94982580       6.00518774       9.18397181      -0.84948547       4.94973635       4.36123616
Hf       6.13552153       2.96476221       4.08865403       1.41775641       0.82253498      -0.80861645
Hf       5.08146287       0.69817188       6.84061142       3.77717799       3.49940496      -1.70048606
Hf       3.75069147       4.79000973       8.83712601       3.95458095      -5.38312055       0.34173022
Hf       6.90348369       8.43322921       8.15145694       6.28275693      -0.46801455       0.19139392
Hf       4.87138580       1.39080806      10.87871661      -1.19932099       3.71031202       1.22091482
Hf       2.20063010       1.68588532       7.30486267      -4.60193531       0.69102054       0.39732964
O        0.21534597       6.03990023       7.36278582      -1.25417769       0.57509199      -1.13973507
O        0.62561308       9.97810721       2.61694640      -0.35911049      -2.13484608       0.50451301
O        9.75862896       3.88076212       4.92137639      -0.23066958      -0.00436141       2.38360467
O        5.29061225       7.46193038       8.23729163      -2.39708196      -1.36739443      -0.32384528
O        3.50993946       8.35819735      10.64264147       1.82242935       0.56715998       0.37304794
O        4.70641829       5.51449047      10.57626393      -1.99061237      -6.78312760      -2.14375557
O        3.23810686       9.20029112       4.45902284       2.20174425       1.08997713      -2.04957935
O        8.08229855       4.29417784       0.48763808       0.18505098       1.82389456      -1.24473915
O        6.81321505       4.80539769       5.07610555      -1.68459249      -1.05064712       1.40664284
O        7.46116098       3.12231354       2.73977925       0.48132485       1.93888211       0.25462924
O        1.40672573       7.62737507      10.38390127      -2.70119075      -0.55839403       1.28858440
O        1.61885511       1.89749709       9.36892574      -1.76983862      -3.56102375      -1.16097407
O        7.03847203       0.29878701      11.01502028      -0.46874902       2.64473054       1.70806230
O        9.56932694       1.87141694       0.91689672      -1.19472755      -1.06977260      -0.35447325
O        9.51801946      10.85186916       5.85526219      -0.13322136      -1.37095569       0.91796761
O        2.49688251       3.58831654       4.93725163       0.70539215      -2.69367608      -2.30405376
O        4.95292393       4.63830100       3.05903008       0.41665202      -2.76283749      -0.35739030
O        1.12357115       9.73351726       8.20540698      -0.86301088      -2.26431183      -1.36859704
O        1.48251689       4.64607640      10.42969670       0.36312153      -0.74570219      -1.44625855
O        4.07957629       5.05606949       6.77853055      -0.39998967       2.68596987      -1.32732487
O        1.64923315       1.82059175       2.11777930       2.38598482       0.88515939      -0.26626989
O        4.83715816       9.59690603       1.61237217      -2.10194504       0.85088934       4.10936313
O        7.30984445       6.64370839       9.73285382      -1.20659666       1.80643489       2.23787209
O        9.70119854       5.95090826       9.83074647       1.55701727       0.18175135      -2.37205849
O        8.06638655       1.67414425       8.06184541      -1.22411029       3.29812882      -1.42010853
O        3.32652513      10.90432214       7.66300402      -1.86687486       0.50882829      -3.75573152
O        2.02068782       7.29986657       2.25879006       4.29983649       7.12516157      -0.99303465
O        6.00182654       2.20590655       6.04220457       1.08641797       2.49416533       1.88965382
O        9.43257986       4.12429553       7.50261898      -1.48239537      -0.65113132       1.02768587
O        5.23087915       6.43304163       1.38530224      -0.26771723       3.90518901      -0.55147741
O        2.77134246       6.34197692       8.54365799      -0.74455103      -0.03043143      -0.91270945
O        6.13686208       3.05147627      11.05790647      -1.50965759      -2.62515586       0.25116611
O        2.70864990       6.38071627       4.34219231      -3.03188690      -3.17303502       5.56125336
O       11.06804285       0.52029925       7.62777905       0.87070376      -3.47123095      -0.62519599
O        5.95038299      10.58169567       5.71460565      -0.12185784      -2.22585712      -2.43510526
O        5.27640190       0.88663685       8.97468826      -1.36119847       0.64056557       1.16896912
O        6.32690408      10.11706366       7.88601720      -2.93004054       1.98844878       1.01303336
O        3.53962863      10.84111476      10.68491598       0.16078272       1.02496292      -0.05427311
O       10.18833478       7.64990286       1.44716851       0.21030642      -0.88555921       0.74322800
O        8.98894471       8.35368186       4.19174371       1.43007104      -0.03387390       0.23612789
O        0.33461301       4.12028621       1.58600400      -4.33443223      -2.49546771      -0.89458231
O        5.65176848       3.86437039       8.38879965       0.31819316       0.07929871       0.18495724
O        1.25990314       0.80771529       5.29478352       2.02819293      -0.57094042       0.74695215
O        0.59056626      10.74567629       0.34522079       1.21301120      -1.17793207      -1.61415095
O        8.95042828       8.75044649       8.11763727       2.04360434      -1.26001601      -2.02131629
O        9.88087112       1.44090084       9.62536905       1.74222287       0.41063602      -0.68847422
O        4.07645656       1.02705626       5.13352410      -3.08373843      -2.05582129      -0.23897859
O        7.14996212       7.74061502       6.02120660      -1.03332367       0.09055818       1.75584870
O        7.04109270       1.20790811       4.17727245       1.82636502      -3.16680347       0.79162190
O        7.52076667       5.97071241       2.16211844       0.23350273      -2.35843544       1.89379040
O       11.02235838       6.08706565       3.45905362      -0.54729553       1.41611547       0.49596485
O        5.04213094       7.05417288       4.36979784       4.85367677       2.03309296       2.22579534
O        3.22552008       2.60937483      10.85094491       2.57067828      -0.46991683       1.00373130
O        6.13228694       9.11324440      10.64187540       0.06949956      -0.54084199      -1.67668617
O        4.72436084       1.49156820       2.50605155      -0.36155473       0.37882926       0.10255782
O        3.42930559       2.93814180       7.52691395       1.21141911       1.53694330       1.55799564
O        7.43675959       8.05538957       1.58614895       0.22740544       2.87852324      -1.42980540
O        8.60825135      10.59647416       2.60414080      -3.54873599      -1.85119167       0.64134299
O        7.23789066       5.42443830       7.42983680       2.01528636       3.79161058       0.77236395
O        2.49811266       4.53182101       1.96597349       2.47410617       0.40643068       1.65923893
O        0.62721843       2.72919513       7.03071940       3.11172657       3.79197386      -0.86359863
O        6.77080092       9.34227356       3.62625660      -3.43332931       2.14530783      -0.42143502
O        0.64670435       9.11371168       5.23440708      -0.59777764      -0.31906053       1.82348169
O       10.31389661       1.85738886       3.21240203      -0.58070493       0.70810704       2.05628885
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.27787516 stress="0.07260335182142236 0.002490574096635826 -0.0015026060914544585 0.002490574096635826 0.0815675854043769 -0.017256958003914972 -0.0015026060914544585 -0.017256958003914972 0.04272018984138206" free_energy=-2690.29424666 pbc="T T T" config_type=melt 
Hf      10.46742140       9.19464191       3.27397907       1.32356128       0.90738313      -2.48815541
Hf       8.15451791       0.13404798       5.30122825      -1.05648874       6.22459351      -1.60997507
Hf       8.72081242       3.49433402       0.36741313       0.77705285      -3.05442960      -0.99008433
Hf       8.01002699      10.55872392       0.15886134      -1.08491612       2.14052672      -0.13871507
Hf       5.69769654       1.01847513       1.79545483      -1.60008132       2.74288255      -2.33311090
Hf       7.23730964       3.49378943       8.40242797       0.29181046       0.03847463       0.09257790
Hf       2.23332192       9.49948856       0.28757355       0.35200071      -0.37533257       4.19332051
Hf       4.91251636       8.17888908       9.90235637       3.37588635      -2.49312916      -1.21801333
Hf       6.46662627       4.83206853       2.41287788       0.98652145       1.55859880       1.68767882
Hf      10.42940524       3.65892166       8.66822859      -1.74846949      -1.05199000      -0.23109650
Hf       6.53651019       8.35560277       2.51526502      -0.97899408       1.46171642      -1.31031451
Hf      10.96104725       1.49423597       3.37657047      -0.98048167       3.59464054      -1.16408946
Hf       1.05646241       5.96603408       4.65057678      -2.74941852       2.93900283      -0.00762387
Hf      10.36837836       7.98255008       6.76405240      -4.45413586       2.55623028       0.58821695
Hf       1.43361794       2.85488924       0.38776798       0.24852908       1.82262280      -0.11752443
Hf      10.62613389       5.75150673       1.75735115       1.96148522       1.14181801      -8.45984138
Hf       9.41991133       4.33437482       4.97695444      -3.10556910      -2.19784156       2.21167043
Hf       8.16303895       6.84705227      10.35014480      -2.39989540      -1.35208742       0.77749339
Hf       3.01899815      10.06112529       3.46779480       0.77991368       1.00059828      -2.72756220
Hf       4.70801009       5.67009101       4.82226193       0.36560108      -1.43956416       0.16801841
Hf       3.26622500       3.37236566       2.91128046       2.19783920      -3.75210758      -1.38434888
Hf       3.06116892       5.87827093       0.92211952      -2.54783884       3.61208891      -0.70873215
Hf       2.24815506       3.16142755       6.21390105       1.40051497      -2.08358045      12.29552002
Hf       0.08323323       0.20595856       9.57465959      -4.76648084      -2.84439242      -2.04487825
Hf       2.93099119       7.58867692       6.91485810      -0.11060839       0.88356243       1.97235165
Hf       0.22378747       7.13038912       9.78268835       2.12028050      -0.36847976       2.02966750
Hf       6.01108677       2.04498890       4.79233906      -0.28079410      -1.39994502       1.34044564
Hf       6.82385370      10.80444094       8.08635408       1.54589827       0.60610039      -0.73497251
Hf       3.56742420       4.34193718       8.90996716       4.21571590       2.51834722       1.89525408
Hf       6.41761058       7.29917769       6.59512977       2.30487975      -1.54607308       5.95298374
Hf       4.02809132       0.91435190       9.23714555       2.09772936       0.95295033       3.50797098
Hf       1.18981384      10.92704097       5.99407736       2.58950688      -1.55483948       2.22389693
O        9.57004814       7.38426418       9.09927919      -0.25274856       2.03752817      -2.73262135
O        1.01264520       9.20832710       1.89339935      -0.21355698       2.40181543       0.66655527
O        9.13650016       4.10830200       7.21567844       0.27428258       0.75359984      -1.27164469
O        4.61577355       7.59760471       5.80004103      -1.28088193      -2.59473691      -0.55590817
O        3.91127823       7.00194415       8.55436063      -1.58345632       1.50857908      -1.01302590
O        2.49953718       5.26426341      10.35673948       1.13215059      -2.82235405      -2.56983355
O        3.46490110      10.68481557       1.62511179      -0.77822763      -0.71747575      -0.16205433
O        9.52109032       2.78760234       1.99799665       1.89975756      -0.80812800       0.69682108
O        5.09524670       3.69063948       5.14475556      -2.77865882       4.54797513       0.51684269
O        7.84840735       4.05534919       3.82970034       0.31945395       1.54127929       1.08782636
O        1.38450984       7.14303377       0.62906414      -1.30099805      -1.58822457      -0.79132235
O        1.75528929       0.47720324      10.32416450       5.79469218      -0.77886104       2.07036717
O        9.82782978      10.61133852      10.91522127       2.66831098       0.12473339       1.01372082
O        1.29019855       2.19596099       2.19294178       0.78500230      -0.21399634      -0.61238462
O        8.62823066      11.03786818       8.90895117      -5.16605449      -1.11507538       0.23936700
O        2.77333212       5.23052938       4.57976561       1.72843508      -1.85110390      -0.10905813
O        5.59759207       3.06816802       2.67117468       1.08648961       2.55616708      -1.94001399
O        0.89048668       7.62742472       7.61381617       3.61331527       1.06197307       1.68275367
O       10.89501881       4.33977201       0.34596799      -2.86745039      -1.51188251      -0.90416206
O        2.71369699       4.96750260       7.29184281       0.00674001       0.72627726      -2.14375304
O        1.86986624       2.67903638       4.64285636      -1.54092693      -1.01707722      -8.74095836
O        5.17607773       0.79941052      10.94285668      -1.73681851      -0.26338362      -2.19562367
O        8.08199999       5.19450156       1.36959484       0.43712126      -0.98483516      -0.73924527
O        9.79528913       7.18365994       0.55861086       0.54500189      -1.04160328      -0.30207787
O        8.56623632       2.40648502       9.59314018       1.34886949       3.67896865      -1.05419365
O        2.63578598       9.35178448       5.39998516      -2.02563914      -0.92131467       3.74131572
O        3.63529302       7.86878819       0.35881679       0.68298577       1.00146734      -0.85484249
O        8.04886153       2.15614355       6.19269693      -1.65764080      -3.47577557      -1.69784065
O        8.73228858       4.95803666       9.90217854      -0.90082036      -0.75173242       0.18488441
O        4.13238193       5.21659871       2.51721670       1.35284295      -0.52603532       1.71907626
O        0.13241142       5.32393131       8.94057091       1.51442646       1.74174216       0.48307986
O        7.50364030       1.43722218       0.37717564       0.14075022      -0.68947283       2.27459634
O        4.64245294       9.26442841       3.64199067       4.39173906      -2.65414798      -0.95971078
O       10.73710849      10.41372294       7.68412850       3.51800456       0.75340480      -0.70970634
O        7.18937958       1.33011462       3.54248678       0.96825565      -2.28963228       0.42182373
O        5.93900158       2.01338060       8.31049599      -0.05449932      -4.37762319      -0.48768124
O        6.00483264       8.72281975       8.29071984       2.25489149       1.22691664      -2.54890988
O        4.13728385      10.12113041       9.15330742      -0.00439864      -1.39013242       0.19746510
O        0.71958371       7.44943024       3.54482133      -0.26883631       1.06898457       0.64554679
O        8.50940125       8.92241644       2.54995895       1.00000265      -1.70415157       1.84570229
O       10.70767136       5.38365708       3.53282179      -2.76071346      -4.04029730       5.28555215
O        5.66664138       3.79543304       9.60344406      -1.73739056       1.85073274      -0.05854187
O        1.30336347      10.87585112       4.01409223      -3.84999550       3.78698215       0.78003377
O        1.19891368       9.19989792       9.89091442      -2.61361083      -1.30429653      -2.16718442
O        8.19365158       7.39099370       6.03507695       2.12548603       0.48938904      -0.00685043
O        0.33926101       2.14928663      10.01199053      -2.01020335       2.33106724       0.18423366
O        4.29971788       1.56882765       3.47082512      -1.87661286      -1.62682164       0.87053669
O        5.93222908       0.41525022       6.06247344       2.07595797       0.09678247      -0.82247904
O        7.89387257      10.04399314       6.60550674      -0.07608880      -2.00366810       1.33991268
O        5.99494518       6.89478450       1.40137152       0.25560894      -0.57416730       1.98043701
O       10.90668968       6.25737426       6.15258170      -0.49522293      -2.35209107      -2.72426743
O        6.34124638       6.36198932       3.99771760      -0.74146276       0.33979557      -0.38060318
O        3.43202845       2.57552906       8.29425732      -1.85090573       0.47650858       0.11182116
O        6.25296385       6.43140796       9.61644493       0.34147114       2.62365047       2.19340138
O        3.78251737       2.90036812       0.65072522      -4.55205559       1.44786742       2.01090877
O        2.85079151       0.88843436       6.49861277      -3.10865704       0.30323915      -0.67176564
O        7.09848103       8.56077948      11.05624558       0.16664053       2.45303244      -0.34861199
O        9.80654502       0.04615487       2.99544105       0.34706570      -1.48424673       1.62545701
O        6.39008891       5.41087440       7.52927482      -0.51448936       1.73423151      -3.86672340
O        1.45096213       4.82157471       1.57044610       3.71553616      -0.57641236       3.22810981
O        0.54325489       2.54589165       7.53584562       1.92027677       1.37977069      -2.50988827
O        6.61937398      10.55467250       1.91140155       0.97200952      -4.73480547      -0.26795094
O       10.64294926       9.53120126       5.34396304      -0.92972786      -1.71637796      -1.29668978
O       10.29154021       2.63669701       4.95909175       1.07462096      -0.73086644      -2.14804857
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.7631754 stress="0.08014406939472425 -0.0027655477882254716 0.006170901554575973 -0.0027655477882254716 0.0990329324059002 -0.01285820728660579 0.006170901554575973 -0.01285820728660579 0.06165446733374279" free_energy=-2694.76368647 pbc="T T T" config_type=melt 
Hf      10.56773435       9.12892048       3.23181441      -1.31841967       2.21265727       0.01744207
Hf       8.20910640       0.20386059       5.26664417      -0.80325035       2.84607937      -0.25689501
Hf       8.63062519       3.52622156       0.41391156       3.80856765      -2.76981819       0.24175275
Hf       7.90569694      10.59523002       0.21646048       2.30689413       0.19301627      -1.66298295
Hf       5.63624123       1.04243821       1.70163593      -1.01519044       0.15863720      -0.61683838
Hf       7.26182820       3.49709521       8.47674363      -2.36033732       0.35708381      -0.28853351
Hf       2.35151110       9.60141874       0.35570128      -2.24451180      -1.44498991      -0.15098026
Hf       4.92105239       8.25598514       9.88221823       2.60398631       0.63227840      -3.20769040
Hf       6.52568793       4.80615344       2.38283372      -0.14922585       2.02186030       2.34974697
Hf      10.42806725       3.67103771       8.64773368      -0.24124655       1.46105049      -1.77664802
Hf       6.56770418       8.39916740       2.49304358      -2.54085439       0.73750352       0.41138423
Hf      11.03839467       1.46309540       3.31519281      -1.26090114       6.87487173       1.13281916
Hf       1.05579430       5.92661373       4.73996150      -1.03092600      -0.23988688      -3.02357846
Hf      10.29595717       7.82239385       6.82577317      -4.41492764       2.39735180      -0.03634520
Hf       1.39426179       2.84227880       0.35461353       0.84469882       2.31561389       0.92757594
Hf      10.73518547       5.90537518       1.73729165       2.53421549      -2.85601681      -3.98216958
Hf       9.38363526       4.28836346       4.94562704      -3.76670682      -6.39676429       6.11098735
Hf       8.12635590       6.87233135      10.29668626      -1.72130746      -0.65579089      -0.58217558
Hf       3.04722992      10.12853004       3.49584629       3.73112001       1.96840714      -0.95412917
Hf       4.65525721       5.67075367       4.78016237       0.84215810      -0.52003374       0.45326194
Hf       3.21845511       3.41144912       2.86042272      -0.60218056      -4.62107222       0.50224413
Hf       2.93401807       5.84060899       0.89206715      -0.70302685       2.31757127       0.76873471
Hf       2.31561868       3.03223627       6.31081536      -0.95831229      -2.91881492       0.94108441
Hf       0.10116222       0.12411264       9.63108225      -1.75024922      -1.67502011      -1.54441628
Hf       2.85576862       7.55739829       6.91555032       5.22411124       0.09831912       2.78445176
Hf       0.23011524       7.13959504       9.74513515       2.18817266      -0.41177307       1.74811265
Hf       5.94574333       2.02992817       4.74211556       0.42333156       1.85678373      -0.91983463
Hf       6.86566914      10.71671222       8.07890080      -5.49605835       0.78664390      -1.78722293
Hf       3.61960828       4.40203860       9.01589034       4.84380856       1.77023778      -2.25311293
Hf       6.43801008       7.26150331       6.63496565       2.77959551      -0.94756109       2.29451178
Hf       4.05533919       0.97765836       9.18043222       2.57250437       1.44126984       1.42276100
Hf       1.19170687      10.92213018       6.00476122       0.66486194       0.77149934       1.43018298
O        9.64885907       7.59335491       8.87201032      -0.77884745      -0.16086828      -1.67518738
O        1.05440487       9.19715728       1.82851531       0.88032185       2.68836847       0.54157385
O        9.13026481       4.42391349       7.10471117       0.33232320      -1.70559930       0.57571419
O        4.44438541       7.49481737       5.84123023       2.31263353      -2.58243141      -1.30740061
O        3.80541514       7.06606445       8.59984461      -1.12429096       0.99717754      -0.98565705
O        2.48163795       4.96849138      10.40240207      -0.72285708      -0.36019487       0.34147527
O        3.41746078      10.76461317       1.42947922       0.14570272      -1.60971038       2.67066268
O        9.65714963       3.01113857       2.21018134      -0.23588448      -0.85326096      -1.27435941
O        4.78662231       3.75595949       5.17204986       0.85556079      -0.38983549       0.10245099
O        7.64997272       4.01070736       4.12176316      -1.40772743       1.59828293      -2.08307661
O        1.24191928       7.08313395       0.69359430      -0.15551606      -3.17968995      -0.10323492
O        1.86746460       0.42775392      10.50414243       0.77127333       0.46592372      -0.21919035
O        9.94882891      10.67668762      10.95563684      -0.28317259       0.31696622       1.24437493
O        1.50094972       2.32983881       2.25949371      -1.32024605      -2.17529981      -3.40444336
O        8.36819022      10.72178074       8.99272488       1.53995425       0.17573781       4.01633427
O        2.88331417       4.96280284       4.51041696      -5.46245829       1.11681902       0.23631997
O        5.51171251       3.10250507       2.68646156       1.24229548       1.14009913      -1.95338396
O        1.24334591       7.51865594       7.63061998      -7.23243320       0.68482606       1.94523803
O       10.91693836       4.29310998       0.29954465      -1.35027546       0.84820685       2.15611568
O        2.84390970       4.92523554       7.13277432      -0.20443774       1.66919785      -0.58910169
O        1.76065083       2.38856436       4.49587860       1.58240686       1.73547651       1.53946891
O        5.06211024       0.92358181      10.91121894      -1.50409849       0.48822129      -1.32166444
O        8.14810218       5.34158239       1.18845285      -1.45764791      -0.92714477       1.38897916
O        9.92319294       6.91506915       0.17532004       0.38777413       0.39175506       1.33750524
O        8.59029959       2.58107864       9.76102072       0.26603954       0.15927800      -2.42392279
O        2.50934578       9.44459383       5.47390762      -1.19841858      -0.31211943       0.26655847
O        3.79228865       7.86329548       0.20986036      -4.01537837       0.23370408       2.77794686
O        8.00229813       2.06534264       6.17240739      -0.26526599      -3.11106246      -1.81934838
O        8.73844985       4.82334723       9.94474506      -1.24113106       2.54684672      -1.35737144
O        4.01160162       5.17978482       2.48707247       3.34641505       2.10875990       0.42115374
O        0.41970073       5.19358242       9.13568866      -1.00283732       1.28363713      -1.14107060
O        7.38927017       1.35702049       0.36182234       0.06959284       0.59349457       2.47266763
O        5.05315702       9.26027203       3.65620813      -3.08983499       0.21407328      -0.95720417
O       10.86930398      10.43389985       7.62526622       2.91257367       0.89409436      -0.08413803
O        7.18956630       1.13710361       3.39752001      -0.63424971      -0.65274979       2.41223001
O        6.15047796       1.71239033       8.18145689      -0.67538786      -0.46584361       1.98937122
O        6.00642566       8.72712053       8.17387065       1.83552335      -0.06406915      -3.36005559
O        4.45293033      10.24911842       9.20586048      -0.77825849      -0.76496172      -0.19193087
O        0.95366384       7.48457891       3.47339204      -1.11887034      -2.41471340       2.50569263
O        8.47599288       8.65807233       2.70642820       3.23315564      -0.52821876       0.46787164
O       10.42325908       5.28405322       3.83381840       4.04350492       3.33283993      -4.21607033
O        5.61722983       4.17889913       9.65526970      -0.96305505      -1.30815457      -0.83198450
O        0.97947597      11.09481366       3.92066420       4.67991282      -2.89986685       1.79016611
O        1.02997572       9.08542361       9.85721116       0.05594181       0.38994224       0.60826725
O        8.40561368       7.28722691       5.95077975       0.76161875       0.82731181       2.48049865
O        0.05696425       2.36487030       9.94093422       1.57901908      -3.17362738       0.74298089
O        4.03982816       1.34101086       3.31009175       1.05322989      -1.20061361       0.47618540
O        5.80410955       0.65393381       5.91783734       1.09741681      -2.19883954      -0.15617606
O        7.74628057       9.94101053       6.61895024       1.55449721       0.73693812      -3.51976482
O        5.86253576       6.91015090       1.43924361       1.41067919      -1.74178308       2.26750782
O       10.86120214       6.14270101       6.16543217       1.37328796      -0.48121646      -1.10747814
O        6.36339307       6.65025631       4.40675857      -0.65795023      -1.05779012      -1.61578770
O        3.28111401       2.73277182       8.14606775       0.35563050      -1.02031501       2.55145432
O        6.20868757       6.95277085       9.77934813       2.53641326      -3.43171183       0.49784591
O        3.65901852       3.10875353       0.61175739      -3.54906126       0.33590698       1.37825196
O        2.96150075       0.86638464       6.63089290      -3.47287809      -0.59251437      -0.60489662
O        7.18654064       8.70916599      10.94807859       1.33864694       1.41891696       0.79124671
O        9.88512836      10.97363803       3.32458556      -2.34813940       0.85849704      -1.57523038
O        6.43430076       5.38130753       7.68879671       0.25171390       2.49593210      -3.54923823
O        1.58753849       4.60315133       1.92260357       0.65586738       2.69501156       0.08394596
O        0.55392565       2.55307102       7.18972102       1.28388476       1.84930355       1.03355201
O        6.42496012      10.34327443       1.78220849       0.80053174      -0.40414745      -1.45674724
O       10.38060848       9.72597035       5.16559257       0.82108140      -3.28623927       1.70486784
O       10.51151596       2.54911535       5.07065627      -2.10620820       0.00185218      -3.42486109
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.91978064 stress="0.04496950914439408 0.003131777473756032 -0.005509606778304077 0.003131777473756032 0.05199570014222492 0.014089731641901138 -0.005509606778304077 0.014089731641901138 0.03789569549434784" free_energy=-2691.91978064 pbc="T T T" config_type=melt 
Hf       1.23424496       8.36219734       4.54257363      -1.82166142       2.28586083      -1.02501153
Hf       8.14438053      10.92110130       3.67577424      -0.48873073       1.17408007       1.39261472
Hf       9.91624894       2.29751764       1.48954210      -3.51872910      -3.62583436      -0.79067080
Hf       6.34411453       0.36244335       0.15640438       3.46308433      -7.57021013       3.00138900
Hf       3.85975382       9.76978378       2.33921756       0.73109000       1.20854982      -4.91908289
Hf       6.84769516       4.57106164       6.41907175      -1.80382350      -1.07206552      -2.26112929
Hf      10.06212373       9.04944177       1.92290891       1.02859341      -1.27060119      -1.54298553
Hf       7.17719144       4.81283031       0.07867642      -2.32596921      -2.52917235       2.89777188
Hf       6.66628927       7.70195186       1.80066853      -0.24434646       1.57644728       2.18365131
Hf       5.88534189       1.95958396       8.69340583       1.50871278      -1.55542182      -4.27016093
Hf       7.69139718       7.99583197       4.99526541      -2.41493093       1.18495962       0.70834416
Hf       0.25930213       0.90716309       9.79238765      -5.69032183       0.85216211      -2.08816802
Hf       1.22836393       4.33813434       4.56661990       2.25556828       1.75212678      -4.29703874
Hf       8.76900528      10.84130736       7.31858518      -1.31028245      -0.03374333       1.13803021
Hf       0.97749075       0.76107570       3.59297098      -1.57674798      -2.49587767       0.93034365
Hf       0.86390680       4.16815206       0.48435618      -0.73582140       1.69181960       1.62607959
Hf       9.75568239       3.02081110       5.39739769      -0.85093802      -0.56000704      -2.28784815
Hf       9.40117038       7.32863926       7.29104952      -2.13839931      -0.75498466      -1.78114389
Hf       4.07861884       1.28382102       4.66783644       2.20098693       4.14322740       3.71266791
Hf       4.31289757       6.38207881       3.74672058       2.57085957      -1.87593714      -0.63628277
Hf       3.35531437       3.37114985       1.95617388       1.35778166      -0.51266365       2.36879654
Hf       1.62221854       8.00348973       0.25533002      -0.47583381       0.79669141       0.95774789
Hf       1.55256187       6.98376769       7.51286465       2.49756909       2.78745573       1.57081531
Hf       1.35411447      10.85957691       7.26448131       3.34203397      -0.04145337      -0.28663649
Hf       6.24912858       7.25443734       8.73641308      -1.86369234       2.10216619      -0.88500231
Hf       3.70700689       5.21750552       9.48427821       3.18288078      -0.52632584      -0.82833569
Hf       6.72318099       3.41485643       3.05527311      -0.13090368       0.53064301      -2.10435403
Hf       5.59118944       9.96261629       6.90933484       1.07118844      -1.10554884       4.60348463
Hf       2.34928074       3.17277275       7.33701179       2.77386987      -3.31073548      -1.35619400
Hf       8.62069296       9.02566152      10.11379975       1.01892916       4.15940231      -0.73415026
Hf       3.39177660       0.16313735      10.51366879       1.33742487      -1.00497938      -2.14010612
Hf       9.93461112       4.20867826       8.85143777       0.00443453      -2.35400100       4.10621569
O        1.51096270       6.38630251       4.91531398       2.07400290       1.48149649       1.54959927
O       10.83724861       8.07638864      11.05308708      -1.04832683       1.74404391       2.76712303
O        8.09772738       3.61879177       4.66986110      -2.59789754       0.43530841      -0.49543805
O        1.55769426       7.88599465       9.50308990       1.64921380      -1.94843900      -4.94222672
O        2.54306104       5.37297799      10.89608968      -1.07137802       0.99114530      -0.55940510
O        7.01905586       1.65970176      10.27079860       0.35166778       2.56254395      -1.48511364
O        1.63572346       9.53424025       1.59220415       2.42692617      -0.82653662      -1.91151847
O       10.21157711       1.55597562       3.47431084       1.85208746      -0.07176817      -0.03309318
O        4.43471776       4.63749038       2.80609248      -0.31685114       1.59146268      -0.77314612
O        3.21927806       0.44710333       3.31640285      -2.95286424      -2.23953547      -2.48145865
O       10.42065917       5.30598288      10.39761978       2.00454899      -1.61772703       0.47275521
O        9.42479869      10.86274063       9.95134196       1.17185115       0.12853636      -1.78242102
O        1.85507331      10.95787409       9.30064328      -0.43136528      -0.81394524       1.68707446
O        4.81452374       0.08604962       8.94569053      -1.55060308       1.75906825       3.27052527
O        8.64689263       1.02707414       5.29141209       1.08256283      -2.36289972       2.70400684
O        5.74740433       7.53908320       4.55094827       0.41594915      -0.21084607      -1.77440832
O       10.52582117       4.71086869       4.33513834      -0.47216012      -2.15789554       2.62518080
O        0.90711544       3.08201715       6.00027828      -3.42049492      -0.71464966      -1.66443952
O        0.40392879       1.27917313       0.40667865       3.09525595      -2.22641636       6.57883225
O        1.82123386       8.97981065       6.63092734      -0.98030025      -5.66901336       1.50075778
O        2.00143627       2.77132213       3.30468378      -0.60503831      -2.55954711       0.53711652
O        6.73673145       9.62888909       9.77101715       1.83433731      -1.70478637       1.38157546
O        7.14890070       8.85030693       7.04449756       4.42660798      -2.88462768      -1.90212195
O        8.00577797       8.25239868       0.60344128       0.03938466      -4.28749448       0.76063062
O        7.77515667       4.04709606       9.53406708       1.82579319      -0.02111197      -1.30632920
O        4.75234269       8.00167545       7.63253989       0.81833813       1.58106328       0.77694892
O        4.72644392       7.18584577       1.86007374      -1.21555840       0.34178637       2.44117414
O        4.13397418       2.68261662       8.55514192      -1.53560566       4.72120575       2.23341846
O        9.19464568       3.76290627       7.08871686      -1.01351120       0.42677293      -0.45414678
O        7.38183500       5.35798234       2.01665062      -0.68775638       2.82946508      -0.12074151
O        2.49862415       5.19335061       7.55150427       1.26138767       2.76245633       2.80765977
O        5.84726632       3.63113852       0.86429889      -0.87643319       0.29693293      -1.22283787
O        5.59715044       5.02212242       4.58735140       2.65578745      -0.73618083       3.26799823
O        2.62427339       1.24311921       7.54230812      -1.56751636      -0.99296268      -2.51414731
O        1.16071615      10.68128042       5.40967536      -0.96443828       3.47369558      -5.34465272
O        3.38835353       3.33331541       5.45673237      -0.42004263      -1.84235366       0.63016580
O       10.16202149       2.44014030      10.45434600      -1.71754066       5.02437089      -2.21871821
O       10.69724229       0.41922444       7.66811575      -1.95571307       0.20932931      -0.16778940
O       11.10397759       7.97262563       3.07732050       1.94882713      -3.67833794       1.88088876
O        6.56365954      10.06031600       4.79725453       2.50358394       0.13946917       0.53888090
O        4.75192094       0.48017947       1.11010743      -4.22821745       1.47392335      -1.41109439
O        5.79773869       5.66774235       7.86014253      -0.13943757      -3.59738693      -2.12576443
O       11.07720211      10.22179158       3.18866298      -0.52215201       2.90806065       0.27489319
O        9.40278806       8.97224408       8.22265098       0.95875343       2.04651052      -0.81678056
O        9.77769191       8.22741927       5.48221783      -1.24613368       0.15457067       1.12091959
O        8.86779751      10.31700490       1.19007164      -0.98455094       3.25459257       0.79045601
O        4.26270916      10.64392293       5.99104204      -3.96322145       4.18333613      -4.40624800
O        7.88590912       6.23170264       6.10478449       1.04572773       1.32883407      -0.24609270
O        7.29254680       1.19563345       2.87680001      -0.27410009       0.22355324      -0.73259470
O        8.21317182       8.72114020       3.17127081      -0.02182450      -1.13256775      -0.04910621
O        1.81092432       4.99667194       2.32239775       0.43415809      -0.82830343      -2.04305026
O        5.36481961       6.15382861      10.29517421      -0.04375697      -0.50084108      -0.26774872
O        5.08902767       2.02171592       3.13327120      -0.69342940       2.00996828       1.92499897
O        2.91348761       9.23840824       3.81976444      -0.87609300      -4.27586802       2.17703726
O        6.30021724       2.36478177       6.72985486       0.08652880       3.04058572       1.39242628
O        0.75466429       3.05199332       8.44041069      -2.52242552       0.80008043       2.99594873
O       10.76147622       3.66832196       2.24931212       2.82279445       2.42518599      -3.72897314
O        6.92912788       0.18251785       8.01140964       3.12390164       0.41535772      -2.89092191
O        8.20542219       6.69214427       8.72990637      -0.18192921       0.85276524       1.35092776
O        8.15158501       3.06147448       1.62095007       0.04819651       0.64330931      -0.61297075
O        2.42012567       2.86139873       0.30337048      -0.57086720       0.47894614      -0.73861432
O        5.91602462       9.53893612       1.46448860      -0.49916897      -1.18635431       2.01389837
O       10.94417934       6.22309263       7.57229985       0.26495998      -1.10282270       0.50546847
O        3.60455376       9.49468761      10.95868571      -1.00830627      -0.59454322       1.30117566
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.48900573 stress="0.04138778797489241 0.0033158725829785874 0.0008236230718065913 0.0033158725829785874 0.05133695787480062 0.012380689920500431 0.0008236230718065913 0.012380689920500431 0.06039861345728607" free_energy=-2693.48900573 pbc="T T T" config_type=melt 
Hf       1.23841512       8.38139902       4.52799873      -3.20291358       4.07588971      -2.11673651
Hf       8.16121434      10.92587370       3.72942127      -0.05457832       2.68312966       0.42119805
Hf       9.87058701       2.30572278       1.50828959      -1.60563315      -6.72201112      -1.52141078
Hf       6.38920632       0.35540982       0.17152587       4.11099269      -2.65336854       0.38940162
Hf       3.82722083       9.77157007       2.33669896      -1.66215345       0.35981468      -1.77479151
Hf       6.84429985       4.59403661       6.47427793       0.33955875      -1.61093155      -3.28758009
Hf      10.06509018       9.06687071       1.91273421       1.32655920      -0.22093122       0.34356735
Hf       7.23523866       4.74980342       0.11139846      -1.60971644      -1.98810189       0.83672541
Hf       6.60415553       7.74995145       1.81828641       1.00576486      -0.20029047       0.92854552
Hf       5.86241513       1.99988812       8.60357125      -0.49476306      -2.22263003      -4.06309795
Hf       7.74315850       7.87863067       4.97084304      -2.40329760       3.03202809      -0.58414001
Hf       0.25797391       0.92292325       9.76218944      -6.32024917       2.65985543       3.99426495
Hf       1.26374530       4.27319332       4.58947980       1.99257207       3.21284602      -4.68964266
Hf       8.78602424      10.83732303       7.32652197      -0.24579054      -0.19969294      -1.37580660
Hf       1.00891078       0.77969968       3.53702916      -0.58864057      -2.49805080      -0.74445822
Hf       0.87053725       4.15602679       0.56500627      -1.28247916       1.29960317       0.18219852
Hf       9.72077020       3.02822706       5.39041937      -1.49769612       0.34284222      -1.72764423
Hf       9.36485433       7.34061103       7.35785903      -4.52498981       0.63467814      -2.29988260
Hf       4.05307928       1.25998300       4.68603268      -0.55088810       3.31384128       0.57521914
Hf       4.33555498       6.34704688       3.68089763       1.58603263      -0.54753847       1.26829443
Hf       3.35900047       3.33472427       1.90441789       2.54559663       0.00891829       4.45579835
Hf       1.58973986       8.00605254       0.26459480      -0.02410767       0.58123406      -1.73993628
Hf       1.54042749       7.00538456       7.44732183       0.04087379       4.18628449       3.66314842
Hf       1.36065294      10.85155826       7.22970629       4.59776618      -2.17207420      -3.81350656
Hf       6.28373454       7.32812532       8.77085166      -4.55809023      -0.70528848      -1.20130710
Hf       3.67547256       5.19321188       9.44871579       1.37485903       1.08274169       1.17617793
Hf       6.76458611       3.38614182       3.08370481      -0.44982894       0.52198309      -1.92470747
Hf       5.57767152       9.93944317       6.97945624      -1.45054837      -0.19571653      -0.35798699
Hf       2.35019255       3.12508073       7.36278649      -0.32299430       1.31942334      -0.97361011
Hf       8.62943826       9.03469527      10.07933241       1.25039960       3.73094809       2.26556946
Hf       3.37529579       0.13083261      10.59074830       0.73560024      -2.55337776      -2.32728391
Hf       9.95429786       4.22409754       8.78395505      -0.78086593      -3.72628100       2.51279605
O        1.36000472       6.56012261       4.82012598       2.78983426      -2.99007744       1.95245784
O       10.78205166       8.13881395       0.02947946      -0.12021671       1.47462803       1.57328590
O        8.01049416       3.68578022       4.82793358      -1.16267692      -0.58583855      -2.26038185
O        1.58599356       7.81806452       9.43433016       0.76648284      -1.11845054      -1.92947433
O        2.36348631       5.58967861      10.89411212       0.38535133      -1.08511437      -1.01677834
O        7.04414968       1.76466659      10.01638950      -0.39183769      -1.86792633       3.53199449
O        1.74829941       9.64986473       1.58125970       2.03300261      -1.54125704      -1.36892455
O       10.33809417       1.54742304       3.44442807      -1.21781279       1.11985432       0.66091080
O        4.52599085       4.70895911       2.71193980      -0.90074854      -0.85987531      -0.20223627
O        3.12697987       0.41321990       3.23535445       0.42833774      -1.16798837      -0.99005178
O       10.43419464       5.24706028      10.22587088       2.59738495       0.85090993       3.24824138
O        9.55582935      10.77729381       9.97000915       0.96387086       0.71157834      -2.39488993
O        1.85935065      11.02054776       9.25099336       1.02034069      -0.36546373       1.25333275
O        4.82778397       0.02103351       8.91019586      -1.36316820       2.36461050       2.28723161
O        8.73207820       0.98973654       5.35699845       1.57070749      -1.24312794       2.37840884
O        5.62104310       7.62103286       4.54752941       1.14721405       0.40851146      -1.83446097
O       10.61346691       4.69192826       4.22540344      -1.29892112      -2.23537861       2.93076790
O        0.73258591       3.13060576       6.01293737      -1.83373659      -1.37208222       0.89672779
O        0.28828831       1.17366092       0.71123984       1.72032462      -0.96341727      -0.65093558
O        1.83917774       8.67630111       6.65958440      -1.19035424       3.01936652      -1.81936059
O        2.03990039       2.58230934       3.29144055       0.58514188       0.46137737       0.76704582
O        6.70600641       9.71914452       9.90084643       1.55412068      -0.98383796       0.62416931
O        7.41847950       8.80935043       6.99308034      -2.41665523      -0.60956128      -0.51856452
O        8.00666845       8.22188035       0.62023433      -0.41567022      -3.12044384       0.28763475
O        7.90653732       4.19877303       9.54235020       1.90288235      -0.98778553      -2.39386320
O        4.63166922       8.23653455       7.58356086       3.06321772       1.31352584       0.92887789
O        4.54496416       7.22989623       1.94302473       0.34073521       1.17763183       0.95698138
O        4.10661734       2.90189505       8.48879071      -1.22250138       3.98022593       2.47294031
O        8.96475270       3.96759059       7.01117584       0.38290482      -0.15173246      -0.19757526
O        7.53243099       5.42054516       1.80273017      -0.09578666       4.37090499       3.20919856
O        2.33971183       5.39717221       7.55167210       4.84156449      -5.13218430       2.52763365
O        5.93134737       3.69291461       0.98322727      -2.60979820      -1.65531414      -0.80584658
O        5.95275098       5.16307875       4.59688643      -0.11696859      -1.44973825       1.38811712
O        2.54598095       1.32161435       7.37548801      -1.37404404      -3.35306118      -1.17257006
O        1.28193043      10.73113983       5.14374412      -0.55432409       2.02575013       2.95933230
O        3.35298271       3.36035057       5.57818991      -0.85573296      -1.02896999       0.27717468
O       10.22662096       2.54485233      10.15109704      -2.48831283       0.84843173       2.80932278
O       10.78893302       0.23896117       7.88819480      -1.60306528       1.01869880      -1.85009059
O       10.82618376       7.68162967       3.05564488       2.11046485       0.61316126       0.21132748
O        6.83826843      10.15087822       4.89465856      -0.16637937      -0.59322502       0.73894055
O        4.72060821       0.62382801       1.17517375      -1.46713844      -0.73071686      -3.41866229
O        5.80298737       5.60082810       7.86869089      -0.74365425       0.23448858       0.18203569
O       11.09455052      10.27185425       3.23566679      -2.14105958      -1.70543500      -1.57860984
O        9.34653924       9.08524989       8.12736024       2.09976906      -0.21248411       1.24338600
O        9.53454459       8.41400598       5.50438796       1.13745037      -0.66376820       2.28857507
O        8.83612779      10.44578187       0.97621251      -1.26032306       1.06204780       2.04072488
O        4.00061963      10.80083248       5.85808158       3.24990240      -0.25596671       1.05412458
O        7.89027588       6.32234183       6.10088757       1.44013841       0.01006592       1.51032069
O        7.26088374       1.35754876       2.92389679       2.15861566      -1.91151694      -0.02395432
O        8.45275345       8.85720828       3.18386648      -2.34892283      -1.15851519       0.12650340
O        1.73858189       4.89364746       2.47750912       1.70433228      -0.96233714      -3.09033736
O        5.20625506       6.23125590      10.37089673      -0.10431104      -0.49123682      -2.14138141
O        5.18861297       1.99063111       3.25796588      -1.94441567       2.31169127       1.66051168
O        2.88828417       9.23548145       3.89434479       0.75361371      -3.79779149       0.02533262
O        6.36740606       2.42167304       6.78206126      -0.26508980       2.98944700       0.54026588
O        0.57309612       3.06778981       8.73533878       3.80610170       0.49401182      -2.75060930
O       10.81543981       3.56879608       2.27043016       3.61244335       4.41708911      -3.77792413
O        7.05092774       0.23845345       7.78241058      -0.27227164      -0.25468972      -0.36903116
O        8.05756806       6.69833920       9.01660522       2.00658216       2.46025342      -0.59780432
O        8.20478474       3.10025449       1.52618438      -2.17355030       1.81427858      -0.46590413
O        2.59321246       2.68154476       0.25979474      -1.20736889       1.39145545      -0.78719001
O        5.91986533       9.48674971       1.55953920      -1.36084329       1.38285876       0.82199577
O       10.91778030       6.33315965       7.36728676      -0.87439175      -2.09766738       0.47917890
O        3.42732458       9.35735362      10.85534599       0.11286845       1.54734606       1.07302595
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.49342354 stress="0.08795835404191164 -0.007849691910820822 -0.008259345810072129 -0.007849691910820822 0.03396215077887623 0.034096400784279876 -0.008259345810072129 0.034096400784279876 0.042747399238544675" free_energy=-2689.49360047 pbc="T T T" config_type=melt 
Hf       0.95793697       8.73115240       3.95706733       3.20063726      -3.79484740       0.84332724
Hf       8.56170184      11.09062106       4.22849907      -0.74770984       1.81087275      -3.27615472
Hf       9.49356865       1.71764712       1.66514127       1.05744431       6.37191761      -3.26053559
Hf       6.76653979       0.20063390       0.22750912      -0.63365802       0.49853076       0.68810992
Hf       3.66368318       9.33933232       2.34045459       0.67917965       1.33015932       2.07782263
Hf       6.86872778       4.96487304       6.52876390      -0.40494942      -2.96897936       2.48455097
Hf       9.90231405       9.03262963       2.01328930      -1.07486786      -2.31771579      -0.27242105
Hf       7.39757428       4.42127871       0.29775269       1.07861452      -0.37871630      -0.86878080
Hf       6.44688877       8.20508575       1.78942608      -4.01516527      -3.99095950       1.29030965
Hf       5.63811927       1.79271964       8.31599004       5.49139888       2.48301126       2.21029412
Hf       7.83885633       7.39088352       4.57485714      -5.97357250      -7.71728338       9.61338840
Hf      10.93756378       1.26511528       9.74126989      -1.64216749      -0.03481701       2.72731435
Hf       1.71410109       4.19913313       4.39943314      -1.25803259       3.26563767      -0.95727040
Hf       9.02362875      10.58486183       6.99447832      -3.43607974       3.30687883       2.07198911
Hf       1.00550437       0.58404356       2.77165391       3.34664836       3.01246067       1.82025636
Hf       1.05678408       4.56558592       0.52840798      -0.91373856      -5.05743459       5.96749721
Hf       9.57869202       2.94536782       5.31198431      -0.88874692       8.52727590       0.62515407
Hf       9.12267102       7.58985120       7.71061707      -2.74573356      -4.80828801      -1.81466468
Hf       3.51225291       1.54811014       4.94986796       2.60690831      -5.20133834      -5.22898927
Hf       4.53247157       6.30693443       3.51035377      -3.33036387      -0.90052270       1.95668598
Hf       4.11505741       2.81512979       1.79413450      -4.99493405       0.18298466      -2.50653749
Hf       1.62853609       7.90565073      10.85466411      -3.28173773       0.34150329      -1.43534146
Hf       1.40926188       6.80175522       7.20111243      -4.23751548       4.42589355      -4.59372551
Hf       1.68735705      10.72714905       6.89536153      -2.49098814      -0.43350591      -1.59569089
Hf       5.78401784       7.57579391       9.18152363       4.85436947       5.61084298      -6.69618007
Hf       3.53772460       5.50526334       9.60517004       3.26344393      -0.56281056      -3.17919991
Hf       6.64929374       3.22674967       3.13841759       0.56098045       0.04793087       1.36305012
Hf       5.59594251      10.08103884       7.36661187       1.23965119      -1.52396888      -2.67995137
Hf       2.32012662       2.97585761       7.61557302      -1.77432922       5.33759154       2.88830844
Hf       9.04659106       9.36675758      10.34057945      -3.61500507       0.38027190      -2.30502590
Hf       3.22990205      10.96175712      10.51227182       3.04213549       0.14212438      -0.96352583
Hf      10.30087797       4.21215088       8.64492273      -4.42884811       4.14889413       0.81544543
O        2.45119415       6.07052197       5.19554176      -1.36131667      -0.32873599       0.93444521
O       10.67745814       8.52347087       0.19630224       0.03282598       1.57734893       0.09762018
O        7.69981713       3.90987792       4.57033066       0.51082979      -1.12757264       0.87593266
O        1.57474755       7.75376850       8.89827952       1.37235988       1.79654260       2.72813089
O        2.35981999       6.22844706      11.02467971       2.55088091      -1.49001472       0.65376858
O        6.68115007       1.60647492      10.10588385      -2.17434824       1.82913116      -1.19922885
O        1.51806210       9.78519251       2.30261104       0.50565937      -1.13259449      -0.29563217
O       10.36351643       1.48269839       3.46786767      -1.06335195       0.15416086       0.71626738
O        4.81347076       4.39003184       3.02944021       1.90836935      -0.12501522      -0.85076437
O        3.11724968       0.34613937       3.36879608       0.11706619      -2.81802376      -2.59985719
O        0.04896682       5.64517113      10.60177994      -1.77245058       1.56727510      -2.90034094
O        8.98413210       0.36571248       9.88111204       3.63242931      -3.04099630       1.64570610
O        1.52276585       0.02293554       9.58600080       0.59083926      -0.16092942       1.26474899
O        4.67300104       0.18892704       8.68091101      -1.50349630       0.67153274       2.31874612
O        9.28638317       1.26043207       5.93271225      -0.46501304      -7.37731475      -0.52465662
O        5.76478584       7.92306179       3.93411280       4.20092297       0.00658697      -1.43829944
O       10.87799452       4.33142103       4.78644959       0.15356558      -1.11961206      -1.36539945
O        0.20113950       3.79092044       7.03519446       1.91119391      -2.47890505       0.10508246
O        0.46527724       1.05085417       0.88801939      -2.07384066      -1.00989210       0.16598530
O        1.09966949       8.83751710       6.22628878       0.61999193       0.48352949      -0.15396075
O        2.10250475       2.44850450       3.40220655      -0.30239140      -1.30262060       1.27482403
O        6.79703124       9.99777807      10.08541793      -0.60534231      -0.89299701      -1.31947299
O        6.82736564       8.38278200       7.14479663       0.61788041       0.47389812       1.31133757
O        7.80790159       8.76959164       0.69159231       4.91248529       1.10212987       3.09472239
O        8.39628259       4.55264270       9.55362764      -0.68929554       0.85276229       1.25487797
O        4.33708747       8.97799904       8.42077083       0.36758519      -1.29337427       0.47011228
O        4.46703749       7.33679131       1.82071259       2.08107656       1.76604207      -0.59282072
O        3.60809402       3.64604631       9.34545927      -0.74356312      -0.29442901      -1.77381360
O        8.42526332       3.43228692       7.07541476       2.00869703       0.81504716      -1.30081712
O        6.69259590       5.93495061       1.39812528       2.28835042       0.43271021       0.86023040
O        2.41353999       5.51728164       7.69269785       5.62563752      -6.70123006       5.35571507
O        5.54444532       3.37093681       0.56547734       2.05532998       0.98476466       1.39911140
O        5.82872586       5.65296197       5.16566433      -0.02001791       1.64364350      -1.98881039
O        2.88613078       1.20074518       7.55212228      -1.34324415      -1.00837149      -1.83745204
O        1.44320973       0.02901395       4.88875265      -0.23362542      -0.02603896       4.66272384
O        2.94712257       3.15240080       5.80471957      -1.20661277       2.08187862       0.72414064
O        9.39752749       2.60114014      10.90236269       1.64185771      -2.22127234       0.36731366
O       11.02755952       0.48622555       7.80186084       0.46342857      -0.88434276      -1.48801599
O        0.28490155       7.21618693       2.71071077      -1.36824281       5.20977369       1.66869141
O        7.45399749      10.44127804       5.56965954       0.78998135       0.55107185       0.53670882
O        4.38678193       0.80622924       0.65689149      -0.82754499      -0.31227071      -1.20863477
O        5.45836749       6.04879058       8.06921638      -0.30384110      -1.13188579      -0.33039427
O       10.55865983      10.07433609       3.48367048       0.39173302       0.25975504       1.27364810
O        9.60312928       9.29916978       8.38804146       1.13630283      -0.04875284       0.91151225
O        9.12296692       8.54759156       5.87539167       1.35152755       0.53345471       2.70787790
O        8.88102497      10.91316174       1.74108083       0.20185837      -1.71894228      -0.70383918
O        4.63449983      10.86460078       5.68989393      -0.76516446       1.04396191       2.45342282
O        8.61680660       6.04497475       6.14862669      -1.85899883       2.10657148       0.20154649
O        7.27089716       1.14624022       3.20958475       2.18933688       0.72280202       0.50493808
O        8.52215997       8.66528536       3.75187063       3.56808054       7.75462343      -9.59122100
O        2.34264263       4.92237306       2.79239818       0.45789534       0.96635501      -2.29897081
O        5.41983451       6.60057473      10.52569432      -4.86272625      -4.92822212       5.36260269
O        4.87707234       2.06532087       3.49972422       0.75875756      -0.21923632       1.51345589
O        3.15239169       7.99836467       3.62099837      -2.77229704       2.23268466       0.84918289
O        5.46764427       3.40245825       7.12680188       0.62730953      -1.81638006       0.45038745
O        0.64013621       3.24401455       9.43655719       1.26059442      -3.26028680       0.85026485
O       10.70814564       4.01679555       1.71678141       2.58711087      -0.68007868      -1.26547888
O        7.45527428       0.45215463       8.08238941      -1.81378863      -1.43694537      -4.06810434
O        7.81926678       7.64760329       9.95327331       2.18051776       0.14578481      -4.86774182
O        8.35509116       3.53516756       1.99290635      -3.30409755      -1.26353426      -1.05107238
O        2.45317938       2.79819268       0.49979323       1.17925299       1.34933174       1.29232230
O        5.61340411       9.96576313       1.50239535      -0.39767999      -1.56804652       1.48875414
O       10.73294278       6.29691246       8.07918793      -1.49251603       0.61804283      -1.52901603
O        3.21247500       9.01998131       0.45855971      -2.05798273       1.95207288      -3.61255216
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.26596436 stress="0.021771693511906724 0.003939681723010198 0.017609018396431714 0.003939681723010198 0.07963133673508165 -0.008324001927665628 0.017609018396431714 -0.008324001927665628 0.055270179504793834" free_energy=-2694.26596436 pbc="T T T" config_type=melt 
Hf       0.51491739       8.18139969       3.76025216      -0.27780516       1.34030649      -4.64500218
Hf       9.46913639       0.62702772       3.48595783       1.90767201      -0.11430912      -0.71788490
Hf       8.58329360       2.43668912       0.60752525       4.98082649       0.14298783      -0.95057258
Hf       7.33324339       9.91854539       1.37250941       0.22552580      -1.30257641       0.04046832
Hf       3.57778451      10.13139708       2.68145923      -1.57955809      -1.81125363       1.52148302
Hf       6.51451078       5.94031370       6.33697604      -1.49841098      -5.76900280      -0.61948997
Hf       1.20491678       8.29812492       0.11144478      -2.77129992       0.82741106       1.86519156
Hf       5.54905256       5.33747077       9.22748457      -2.39612852      -0.40997443       3.29801935
Hf       7.14254805       6.46946354       1.58079553       0.19731920       2.13509007      -4.89097252
Hf       7.40309587       2.43977309       8.10192887      -1.40350449       0.38741646       0.31357412
Hf       6.57793131       8.74564077       4.51367497       2.09866945       0.70900809      -4.87196653
Hf      10.29772491      10.85544974      10.49308447       1.31528867       0.19788252      -1.58630828
Hf       1.03718920       4.31884902       4.77357335       5.94075640      -0.07177543       1.96455789
Hf       7.43190333      10.97111110       6.34625837       2.36046376       1.21611658       2.66116623
Hf       1.33566231       1.43923317       1.24853050      -1.74708655      -0.90228801      -0.22848731
Hf      10.92260568       4.92713457       1.81488788      -1.48494609       2.59084699       2.54114253
Hf       9.38232070       3.41098883       5.43283860       1.21765469       0.55732111       1.66695095
Hf       8.92711664       7.53367324       5.80542011       5.89599411      -1.49716024      -1.09555629
Hf       1.25067012       0.30498860       5.10723757       1.77992152      -1.78513901      -4.21093726
Hf       3.97044485       5.76987080       3.87381123      -0.99981189       0.59226333      -1.45818399
Hf       3.39009050       2.28236471       3.69562736       4.78282867      -3.20706455      -0.53784562
Hf       3.92549147       7.31465506       0.06115629      -4.72901907      -1.03721841       2.47468373
Hf       2.74721476       6.49712350       7.37400306      -0.34085318      -4.39738994       3.30953457
Hf       2.37416907       9.32680996       8.25239868       0.50292963      -0.36602295      -1.66860900
Hf       5.88413796       9.39574309       9.45039900      -2.93048474       0.64437752       0.73976316
Hf       1.86145606       4.54266149      10.75835193       9.51980813       0.68178616      -3.30518427
Hf       6.87193060       3.19284602       3.38070998      -5.55702104       1.40383833      -1.61593972
Hf       4.25364242       0.44427694       6.71727285       1.61018271      -0.60935396      -4.26235155
Hf       3.51688736       3.04650494       8.15812437      -1.30711357       2.40975090      -0.65847552
Hf       8.58334858       7.26843343       9.73387559       4.47628801      -1.80787382       0.65060841
Hf       5.09925580       2.22764716       0.43696084       1.66997368      -0.54237709       3.78213707
Hf      10.96845432       2.74235183       9.04803546      -1.47095292      -2.65858030      -1.53853616
O        1.85097801       4.07978811       6.72764482       0.15659917       0.58854287      -1.27950772
O        0.90505968      10.35336028       0.44970712      -2.77180239       2.47099938      -1.83209639
O        8.11916842       5.21433247       5.56312806       0.33673110      -0.03886134       0.16549269
O        4.25428765       7.45835614       8.61318181       0.05346780      -0.18510178      -0.51684125
O        4.05768407       5.49387604      10.59349372       2.34110301      -1.92224434      -0.10232862
O        5.33697027       3.16227826       9.70737580       0.57312214       0.26193954      -0.29127037
O        2.64012753       8.80784826       1.43012567       0.75719926      -0.88484832      -0.76763158
O        1.10708456       3.37862212       1.90254562       0.68629691      -0.50738000       0.31740837
O        5.59759618       4.89802521       4.81639178      -0.31596690       2.74728870       0.84323436
O        1.99110862       2.12785614       4.99906814      -0.74796508       1.47494812       0.35720151
O        1.96155086       6.62812983      10.68116546      -1.05636851       0.94401357       2.52127806
O       10.48961396       1.19639864       1.94384557      -2.16453987      -0.77161319       1.08647655
O        6.04911381      10.66412072      11.07552190      -0.73515841      -1.07669434      -0.81425280
O        7.16666630       1.80830175       1.58752460      -3.60912322       1.78937899       0.52710318
O       10.86860100       1.81435795       4.71984413      -3.34709910      -0.44831956       0.81860058
O        8.91090929       7.89615836       3.86167540      -2.64826615      -0.53551097       1.77386281
O       10.35689831       4.73600038       4.28402347      -0.80308226      -1.84078710      -0.33610352
O       10.71956437       0.73050794       8.61873751       0.12397399       0.49712551       2.25585001
O       10.92714927       1.87017680      10.96955229      -1.21639793      -0.17213912      -1.53077059
O        1.28420600       7.69958599       8.15079772       2.93714417       1.89206524      -1.53729117
O        3.15711100       4.09454550       4.33555098      -0.13401507      -0.12857938      -1.12184731
O        8.41944372       0.34429132       0.26404210       3.42688550      -2.81554923      -0.88534880
O        7.44205760       8.45326328       9.04208424      -2.30471196       2.71014523      -1.73081056
O        8.37577923       8.11845700       0.64870523       0.21877652       0.34819329      -2.10391667
O        6.88904198       4.71367475       8.02665431       1.25696340      -1.00733791      -2.56243125
O        4.65607405       9.80150049       7.39619341       0.04971374      -0.10969740       3.29564238
O        4.15286374       6.68973164       1.92027668       1.12830666      -1.55896480       2.31888216
O        5.34932136       2.49720840       7.11269427      -1.57903314      -2.01616164       1.11558824
O       10.23405713       3.71630744       7.26678598      -0.76773762      -1.25347198      -1.15168701
O        7.29263888       5.73733581      10.40317936       0.03656523       1.89879824       0.63680665
O        2.23518308       5.22864234       8.97890174      -0.99569885      -2.04455502      -1.06155648
O        5.12229730       3.43050785       2.19599720       0.79332882      -0.98997460      -0.67065044
O        3.03753317       6.56559156       5.44822389       1.01940350       0.38589471      -0.81687471
O        2.20570706      10.15405405       6.30174484      -1.40208038       0.53151766       3.13937833
O        2.19598676       9.48462143       3.79846480      -3.11187338      -2.24723210       2.56717289
O        3.11646317       0.96950954       8.07622848      -0.69677956       1.53974807       0.96374124
O        8.72063304       1.55174181       6.79945121      -3.02152281       1.11182492      -1.91948048
O        2.79811382       9.05386696      10.11195704       0.45067761       0.80886414      -0.94832833
O       11.04766634       7.16359122       1.81330019       0.87842389       0.28300262      -0.29240303
O        6.11225399      10.46743317       5.12986099       0.41059087       3.09885977       4.25834079
O        3.49564003       2.92207363       0.41906794      -5.70257504       0.55773343      -0.70029958
O        4.20315178       4.92869494       7.73676453       2.21218411       0.75439382      -0.69199360
O       10.41200252      10.03074469       4.05575827       1.90732546       1.31181147       0.36961396
O       10.41386556       8.72623927       9.75215224      -0.25336122       1.52583556       2.32992577
O        8.54700632       9.41114626       6.21505688      -1.35282424       1.03380277       0.16444380
O        8.68784469       2.70340988       9.61221424      -0.74375418      -0.01363448       0.53384576
O        3.51955657       0.38924871       4.76824302       0.10943802       1.28530114      -0.21755663
O        6.15187605       7.87110564       6.19372736       1.45436343      -2.14721505      -0.13567347
O        8.68191068       2.61277558       3.37496468       1.66215405      -1.26738823       3.38141335
O        7.54106398      10.70103402       3.26255911       2.64136945      -0.38848951      -2.03286851
O        1.52680006       5.75147719       3.20678624      -0.34619568      -1.24397731       1.63776709
O        5.57691666       8.04545423      11.07115614       4.27703446       2.94612401      -2.84826926
O        3.98266098       0.83946510       2.07741993       0.21172907       2.09394913      -1.58507740
O        5.06707358       9.28832563       3.66860186      -3.81839369      -1.06204862      -2.88479526
O        5.78322722       2.02011868       4.43445140      -0.46204141       0.74928700      -0.10653530
O        1.74905449       2.72573340       9.52442409       0.46823463       1.06289302      -0.31818597
O        9.02975692       4.22289195       1.40066754       1.67204192      -0.21053412      -0.69455294
O        6.82266621       0.47875639       8.28562322      -0.18330262      -1.03724561      -1.14473673
O        9.10390686       6.71252489       7.64326763      -1.60828452       1.14072725       1.65429415
O        7.23079126       5.21360605       2.80770561      -0.40087066      -2.02000615       2.70572651
O        0.11845565       4.75500168      11.02004548      -5.05356299       0.51051120      -0.47636496
O        6.71367350       8.12387751       2.27718434      -0.92473096       2.27022346       3.03551702
O       10.99790235       7.17295808       5.09615084      -1.16669450      -0.52523499       3.87605117
O        1.52701121       0.35554267       2.79764909       1.20655968       2.29801099       1.49270206
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.10652491 stress="0.04289608567355273 0.0059170054143384 -0.0038125997850036787 0.0059170054143384 0.07099252442168703 -0.019505062309794506 -0.0038125997850036787 -0.019505062309794506 0.03647826888200215" free_energy=-2690.10652491 pbc="T T T" config_type=melt 
Hf       0.49765828       8.32368835       3.90498845      -2.60202309      -4.36159473      -0.22433415
Hf       9.59838298       0.48961109       3.42363937       0.17497117       1.86730078      -0.26394300
Hf       8.58275889       2.45253515       0.56994828       2.12142949      -1.23671440       1.57009427
Hf       7.24335561      10.13569697       1.41030453      -1.53215371      -3.04505215      -3.32121479
Hf       3.46079459      10.13358957       2.84020328       0.40601110       1.87613444      -3.86036792
Hf       6.48046008       5.69743551       6.40385185       0.06364676       1.81502056      -0.82470411
Hf       1.12076486       8.30205471      11.01625709       0.09187276       2.46432123       1.57993916
Hf       5.46221032       5.38680447       9.23891485       0.20322668       0.28803312       2.67405699
Hf       7.07801367       6.39105070       1.62607969      -2.60672703       1.94826669       2.92456216
Hf       7.36043450       2.58805653       8.12040012      -1.52363555      -2.22639993       0.01363049
Hf       6.59452709       8.88843671       4.45079482       0.12756638      -2.01993164      -0.30496566
Hf      10.39895778      10.85268522      10.58595835       0.70530250       0.17316922      -2.77532864
Hf       1.16720220       4.34000904       4.81580243       2.71252430      -0.69616886      -3.77590554
Hf       7.54857402      10.97908543       6.44507127      -2.84423149       2.18693880       1.67357193
Hf       1.32944151       1.48606870       0.98811930       3.45097481       0.58261097       4.28420414
Hf      10.95407603       4.96092114       1.88585744       1.78344539      -1.74843761       1.52249009
Hf       9.53828622       3.50672920       5.47544055      -0.12579951      -0.09644805       1.86790611
Hf       8.97448311       7.24668649       5.75117118       4.52865955       0.07387308       0.69124883
Hf       1.14900718       0.20455458       5.08584185       0.45551059       4.91006605      -3.29366949
Hf       4.01517020       5.78388177       3.96089638      -0.98615365      -2.72176304      -2.31484284
Hf       3.48473735       2.22120676       3.59021435      -1.00692723      -1.74800886       1.20749294
Hf       3.90814517       7.35591757       0.17693817       1.57410418      -0.02126617       2.29738690
Hf       2.85042818       6.45733893       7.26024229       0.80284282      -3.77735885       1.43257475
Hf       2.31049107       9.51808788       8.29481813       2.27539276       1.18329123       2.50840853
Hf       5.77603996       9.36048490       9.32404233       0.47882246      -0.37283391       1.20409476
Hf       1.81093865       4.50657835      10.64708032       2.69555678      -1.46478592      -1.37686564
Hf       6.89703008       3.25749314       3.38870730      -3.08851134       0.10288312      -1.10127511
Hf       4.23456670       0.37796116       6.70823155       1.60175982       0.33207975       0.84122966
Hf       3.61989174       3.00962185       8.16728419      -2.72554206       1.71616575       4.10713748
Hf       8.62436529       7.19930814       9.74203052      -2.02236315       3.21503812      -0.29913824
Hf       5.04975594       2.25421214       0.44813554      -3.25613211       0.81349057       0.40709390
Hf      11.05701765       2.65910506       9.04046411      -0.92127812       1.21397387      -2.09727607
O        1.35023366       4.30656436       6.58514267       0.83197918       1.56275955       1.47027054
O        0.70276401      10.30047677       0.61687012       2.03605951      -1.15093035       0.53380256
O        8.22766985       5.53419287       5.35338377      -0.67183174      -2.52418436       1.48591627
O        4.60252676       7.60837144       8.46253228      -0.81097065      -2.86388283       0.95869864
O        4.16822804       5.27782886      10.63662027      -0.45137802       1.74928092      -0.57693116
O        5.31913136       3.18091780       9.52257460       0.05907745      -0.09738062       0.29200333
O        3.07332818       8.91583309       1.17103624      -2.41166131      -0.38390555       4.13269901
O        1.60952101       3.32168986       1.69613311      -5.26888796       0.97762504       2.24580915
O        5.10435987       5.14749042       5.41308344       0.25988947      -1.87659533      -2.07656391
O        1.61228553       2.27316668       5.11476482      -0.32248758      -2.22405270      -0.31554425
O        1.82666227       6.44757387       0.23563484      -0.12767096       0.91834791      -1.36222891
O       10.55704604       1.15935160       1.86174407      -0.61558950       1.48007319       2.26678954
O        5.97848225      10.59307186      11.03292717       1.53191886       1.73804570       0.46248278
O        6.77546980       1.92672219       1.63745554       3.52785002      -0.26136679      -1.68835002
O       10.27771440       1.27202164       5.07394506       2.03561143      -1.06402423       1.18179389
O        8.56255922       7.83759798       3.91946804       2.82642909       0.61393572       3.16480654
O       10.44959537       4.33674969       3.88048055       0.59213714       0.03695538       1.05155740
O       10.96230827       0.68376149       8.88080416      -0.88406733      -0.72959194      -3.05184420
O        0.00485882       1.73132698      10.74404339      -1.80686782       0.77831898       2.70335200
O        1.70705900       7.71222087       8.13097536      -0.61380841       1.23660514      -0.03873088
O        3.15583487       3.86588721       4.44445250       0.73019694       2.99195138      -1.32554539
O        8.97846055       0.08685246       0.61846203      -5.53375573       0.71247134       0.95215014
O        7.43065953       8.52569234       8.75566397       0.10378401       0.06955490       1.11757978
O        8.23544103       8.43918233       0.27542984       0.29104516       0.34980303       1.16631542
O        7.02199410       4.42471811       7.86175844      -1.10893945       2.13571663       0.56855379
O        4.97521846       9.92669188       7.63517579      -3.09818848      -0.18227227      -0.56653112
O        4.62449463       6.51699873       2.24967800       0.35235517       0.82994411      -2.11738077
O        4.91408505       2.34487499       7.06957883       0.64953036      -2.50781982      -2.02725210
O        9.95546846       3.93836260       7.34465123      -0.35965659      -2.89767821       0.62179560
O        7.04301939       6.22264500      10.67193710       0.82909424      -2.13979285      -1.73750949
O        2.09193929       4.80475912       8.58788029       1.83492527       3.14276245       2.58878163
O        5.38237117       3.74291452       1.57114698      -0.47945190      -0.10156619       0.79656731
O        3.10471599       6.73012199       5.30276740      -2.01610794       1.73392576       1.30460320
O        1.89296606      10.36352065       6.62160413       0.73067897       0.19020613       0.03855900
O        1.76717331       9.72012942       3.84139997       3.21507395      -3.91272862       0.92440847
O        3.41821230       0.66656603       8.72623494      -0.37348135       0.43872834      -3.26788468
O        8.04263795       1.86983614       6.41238633       0.40128022      -0.03898211       0.49803404
O        3.05870852       9.01412982      10.14878914      -2.92222934      -0.73699789      -2.86577800
O       10.87370606       6.87352118       1.78870199      -0.14800072       2.18602696       0.37588206
O        5.76562056      10.66543128       5.47319908       3.65113530      -0.24296634      -0.13022148
O        2.90778974       2.93197409       0.27528733       3.87394650      -0.46308963      -3.41829479
O        4.40135194       5.04085114       7.65238758      -0.19635799      -0.09807203       0.59403071
O       10.78601811      10.07034153       4.15228882      -3.05786464      -0.27925941       0.18329151
O       10.64773443       9.05204179       9.86037554       1.55810096      -3.39518375      -0.16529515
O        8.16675559       9.17604258       5.91774337      -0.56501179       1.62566462       0.45878339
O        8.47473553       2.67803738       9.71371223       0.22262910      -0.62508743       1.37269950
O        3.49564969       0.37218498       4.73782233      -0.08059447      -0.08434335       0.44821769
O        5.79269926       7.55073930       5.99375046       2.83816110       1.11811242      -2.71197742
O        8.65775954       2.53018125       4.10938297      -4.33607627      -0.56834103      -3.58134585
O        7.66329115       0.00243874       3.11957890       0.88626141      -1.86241594       0.99786251
O        1.67003496       5.35841020       3.00340971      -0.35634308       2.01169820       1.24246175
O        5.53941145       8.25426405      10.99255181      -0.66205474      -1.79458331       0.00578563
O        3.73961696       1.01427376       1.54558021       1.11881390      -0.34173967       1.58007882
O        5.24659510       9.35112892       2.54993374      -0.25724143       2.82348028       2.96051894
O        5.30489524       2.54518944       4.55071590       1.91997033      -0.05811156      -4.04027911
O        1.83264249       2.75211234       9.34882892      -1.45122536      -1.31919699      -1.34055281
O        9.09759997       3.92866607       1.71463447      -1.85932986      -0.26304422      -0.80804225
O        6.65089809       0.57178778       8.13719572       1.73269686      -0.75149526      -0.88448104
O        8.97053920       6.72146267       7.91307291      -0.34819680       0.30258643      -0.68284696
O        6.83814580       5.32109037       3.32268808       0.47159345      -2.14426544      -2.03181652
O       10.58875919       4.25344615      10.79185926       3.45638283       0.72816903      -0.21739747
O        6.99785319       7.95741406       2.70313419      -1.63529283       0.11678917      -3.15066560
O       11.07846047       6.78815322       5.52744857      -1.00884256       3.44284093      -2.36131637
O        1.80767474       0.74690711       3.05017449       0.25871416       0.71667514      -1.17762675
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.7878154 stress="0.016230556308464643 -0.00026043467654124943 -0.0036316175722840758 -0.00026043467654124943 0.05601915063220975 0.015145765101654891 -0.0036316175722840758 0.015145765101654891 0.04880425113241049" free_energy=-2691.7878154 pbc="T T T" config_type=melt 
Hf      10.81937538       8.31727828       3.27073782      -0.85925814      -1.42345227       1.15408972
Hf       7.85327450      10.56627273       5.03247806      -2.15029450      -0.69931229      -3.62825001
Hf       8.10744091       2.05205065      10.75091120      -0.20015114       3.06290040       0.11338597
Hf       6.63947980       9.91603878       1.13304331       0.56935743      -1.07296487       2.61642863
Hf       4.81296671      10.03150521       3.66783567      -1.87644533       3.50814308       3.68452007
Hf       7.10539338       3.46354811       7.26744754      -1.95206751       5.24965956       0.03648889
Hf       2.11032490       9.16177136       0.83439425      -0.52574247      -1.13010908      -2.33146945
Hf       5.14884074       7.34815550      10.44848041       0.07630346      -4.53031281       1.00927327
Hf       6.01372266       4.70139953       1.26213284      -2.30969162      -3.90041807      -4.34349971
Hf      10.19539031       2.26095855       7.36412571       0.59483770      -0.18077205      -0.94351961
Hf       7.34534589       7.52121830       3.46073561      -0.44813109       0.20764762      -0.45735709
Hf      10.18872077       0.36133972       2.29940500      -0.86850909       0.79579097       1.78159402
Hf       0.90900481       5.89209041       2.02043613       0.25343521      -2.52157457      -0.85785813
Hf      10.55017179       9.39751661       6.92949609       4.42043321       4.73982835      -0.52438643
Hf       1.16540713       2.83409121       0.05360993       1.76790233       0.35913008       1.07550191
Hf       8.45505279       6.35171465       0.37828216       2.92434525      -0.05662874       0.38579694
Hf       9.68522011       3.76625715       3.22238913       2.44977829      -2.02525361       2.88262889
Hf       9.29152667       5.90441861       7.90125820      -1.22876174      -0.66319109       2.25453211
Hf       2.34721088      10.43064916       5.51092910      -2.75755812      -4.07998031      -2.86415961
Hf       5.80462460       6.28272454       6.39607213       3.78214143       1.58107278      -3.62259604
Hf       3.14535449       2.51234145       3.04932744      -1.55896392       2.24776861       2.72505608
Hf       3.93554932       6.42357991       2.99297232      -0.46134218       0.66563960       0.76018312
Hf       2.25933398       5.11311793       5.82999088      -1.25877065      -8.58081712       4.93359008
Hf       0.50978188       0.02294709       9.55185623       1.29549405       1.65840069      -3.38198586
Hf       4.36488804      10.08591099       8.99377486      -2.31711849      -1.96782364       2.66351797
Hf       0.91075133       6.13050565       9.34136386      -1.88689900       3.99283710       0.52035332
Hf       6.20208289       3.06308616       4.05995998       2.71198631      -1.90936659       0.43303313
Hf       5.06322398       0.68469795       6.78775324       4.39154345       0.46157374      -5.28779666
Hf       3.73480746       4.81181354       8.74488958       3.43487943      -4.42349642       1.68288729
Hf       6.95765943       8.41764421       8.19170212       2.18896329       1.50065847      -4.08485962
Hf       4.79582023       1.37491394      10.84102957      -1.68457393      -0.83189379       3.45102618
Hf       2.23779531       1.58557426       7.38814077      -2.74814274       6.00694295      -0.08231943
O       10.98838309       6.22043008       7.33350485       4.57157434       0.79917086      -0.54177603
O        0.64897436       9.79917871       2.54964073       0.70731328       1.55313654      -0.71008950
O       10.31380386       3.83388571       5.12333629      -2.48351473       0.30243813      -1.87114006
O        5.33305403       7.21033645       8.16368995       0.24595246       2.86494955       2.79992018
O        3.60378835       8.18497516      10.89455208      -2.61054505       1.96715055      -0.63633489
O        4.67879432       5.04879881      10.44276066       0.49518491       2.70121514       0.75981649
O        3.57032245       8.99856681       4.68925926      -1.34651667       0.96572583      -0.91169945
O        8.05823206       4.09621594       0.10449988       0.19561670       0.96227953       0.80836529
O        6.75100344       5.05144770       5.12082035      -0.50727457      -2.32688955       0.04649039
O        7.74654581       3.36241244       2.84695712      -1.02805032       0.02391682       1.10165663
O        1.06383460       7.78108224      10.33091702       0.57194139       0.05920739       2.46673745
O        1.40292356       1.88285467       9.40034110       2.73073733      -3.41377140      -1.41184010
O        6.88642585       0.54870962       0.21660244       0.82604096      -1.95155166       0.03296869
O        9.40074086       1.47201430       0.93440896       0.14968124      -0.21353688      -1.23700144
O        9.46424692      10.89791407       6.04331108      -0.56154052      -0.58591027      -0.06245944
O        2.44821782       3.34530339       4.83360024       2.03916193       2.28842804      -0.75309191
O        4.95597580       4.34220153       3.09350708       0.19223943       0.30151998      -1.87454102
O        1.41034174       9.56246668       8.01896799      -2.57080697       0.98931375       1.78968848
O        1.48036595       4.62724315      10.43959383       0.23192431      -0.63945531      -0.11858262
O        4.19330619       5.38173739       6.88082262      -3.39557765      -0.39228009      -2.38994811
O        1.69430172       1.94048891       2.07090667      -1.04906209      -0.13184974      -3.40814497
O        4.72069540       9.62561097       1.75505870       0.38122521       0.89758297      -1.44382488
O        7.14498023       6.53213321      10.22795695      -1.18015879       1.82156540      -0.68027441
O        9.85431968       6.32198373       9.79185605      -0.94857680      -0.77606918       0.21033457
O        7.86878442       1.91540087       7.74013685       3.13270347      -3.97428855       1.89521585
O        3.28349843      10.68990897       7.15412817       3.81339306       2.43774848       4.18327743
O        2.44764223       7.66779308       2.33981980      -1.46367713      -0.88682048      -1.72107164
O        5.96762922       2.51586327       5.97289723      -1.18378947      -0.85794102      -0.21136129
O        9.44629849       3.95900513       7.88126457      -0.95198132       1.27310893       0.21806782
O        5.01901879       6.81425259       1.31114164      -0.03929762      -2.59390429       1.38056835
O        2.65859167       6.46867158       8.67131045       0.58073220      -1.34368206      -1.11134461
O        6.02083895       2.70348763      11.02260629       3.10333959       3.53086809       1.48915202
O        2.44571732       6.23859677       4.59118534       2.00308060       4.53423367      -4.88043828
O        0.01151648       0.40146684       7.55835986       0.22257273       0.72049232       1.20522793
O        5.85893185      10.39555903       5.56492657      -1.10675785       1.74577473       0.88605327
O        5.18345015       0.65147897       9.07872085      -0.55694698       0.60310926      -2.59768623
O        6.32496051      10.18104878       7.68123392      -1.10126345      -1.90982840       2.98846634
O        3.31874540      10.79323913      10.60519202      -0.02535190      -1.51739459      -1.04502834
O       10.22332595       7.69414792       1.43366504       0.85554307      -1.96616146       0.26360110
O        9.01362399       8.48697809       3.80306448      -0.38166379       0.07720725       2.13028193
O        0.01928165       3.99247969       1.44758715      -0.47291251       2.41050163       1.03890007
O        5.65719588       3.74379223       8.42509716       0.69060174       0.30417111      -0.10589523
O        1.19151039       0.62116590       4.96101855       1.11261824       0.93187787       0.97298007
O        0.56732116      10.46263522       0.19673298       0.19317525      -0.13954795       0.73239505
O        8.96573415       8.64825784       7.52927349      -3.69569227      -3.14059634       2.78973568
O       10.37963958       2.03407567       9.50741745      -3.25548379      -1.12885752       0.71108005
O        4.04116172       0.78677420       4.94524762      -1.49556349      -0.58724886       0.55998374
O        6.85599927       8.01974451       5.84488423       1.62670077      -0.56470537       4.85176545
O        7.08647072       0.94329965       4.21210600      -0.68293093       3.56709941       0.78353547
O        7.22514504       5.70787990       2.12445817       3.75763389       3.27201771       1.09377344
O       10.86187936       6.23119503       3.50489637       1.35677795      -0.96772917      -0.75431461
O        5.62891369       7.49029355       4.24715782      -5.72108447      -4.98824311      -2.38259128
O        3.41330994       2.52655813      10.61337306      -3.33636552       2.15511330       1.07251614
O        5.95446229       9.24713332      10.35543180       0.28714478      -0.50268400      -1.71899489
O        4.66759585       1.50769413       2.40333941       0.77252080       0.18214274      -0.39524075
O        3.55474789       2.99432464       7.54460024      -1.72964317      -2.48983066       0.73181013
O        7.55206463       8.09624633       1.38629446      -0.30482867       0.55342009      -0.51311064
O        8.38067759      10.72931999       2.84902898       3.79299508       0.23682739      -2.32813250
O        7.36385846       5.69821636       7.63116269      -1.03157758       0.76126719      -1.24960276
O        2.54303605       4.75634023       2.49634136      -0.09645093       1.79946643      -1.30076869
O        1.12493369       3.08872091       6.74222627      -2.37790557      -2.05732224       3.02368725
O        6.51853599       9.41380648       3.57525402       4.66929126      -0.86419092      -2.91356371
O        0.51054296       9.11209056       5.40614299       0.46929695      -1.41744593      -2.17631051
O       10.33726956       1.96993383       3.38487536      -0.85490153      -1.30493778      -1.31567786
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.44994772 stress="0.033912646243002775 0.003067548000760342 -0.005166326909618079 0.003067548000760342 0.06792481362364416 0.00252588279435715 -0.005166326909618079 0.00252588279435715 0.059565797198031366" free_energy=-2686.44994772 pbc="T T T" config_type=melt 
Hf      10.89580822       8.32049598       3.27491975      -1.61918845       1.94814319       1.03134449
Hf       7.87324870      10.48992408       5.01213665      -1.77274545       1.51885743      -3.93668756
Hf       8.08785714       2.00672783      10.72188493      -0.58898712       3.16074007      -0.43698623
Hf       6.61476431       9.85679674       1.03206647      -1.57303384       0.99655859       3.82152330
Hf       4.79465284      10.10932525       3.74265372       0.31817291       0.21668454      -0.76391819
Hf       7.03429854       3.45908705       7.27358937       1.71232418       0.29835728       0.75590562
Hf       2.10220529       9.10231739       0.78287906      -2.92843288       2.61330407      -0.25047298
Hf       5.12374593       7.41146207      10.51904388      -4.22762873      -2.91773053       0.21809429
Hf       5.99822685       4.64991589       1.25562835       0.70623903      -0.77606889      -4.58596622
Hf      10.28280302       2.40469529       7.31604781      -0.33344781       0.88971986      -0.28331398
Hf       7.31267205       7.51393507       3.41073458      -0.69826404       0.25105790      -2.03028112
Hf      10.19878739       0.44459861       2.33500752       1.34122172      -2.96978576      -0.59684330
Hf       0.91398603       5.83200843       2.15510668      -0.87635446      -0.19664328      -0.55873379
Hf      10.54135974       9.47305263       6.96605229       3.02581268      -1.96917723      -1.19878202
Hf       1.11937966       2.82605857       0.03255010       0.60706459       0.94548362      -3.08731023
Hf       8.58078900       6.32007492       0.37625673      -0.16308182       0.63813084       0.07290508
Hf       9.74545882       3.78999042       3.25656279       2.38023186      -2.21203338       3.83263871
Hf       9.32631490       5.86312711       7.99948652       2.09385463       0.87177824      -2.12668859
Hf       2.33671151      10.36728728       5.40590240      -2.21760286      -2.95201823      -0.35821581
Hf       5.82434011       6.33060539       6.38175104       0.76380522       2.96943370      -1.01910582
Hf       3.12779126       2.48645090       2.99788834      -0.31669654      -0.72110296      -0.14782268
Hf       3.90279163       6.37575660       3.00165463       1.02667571       5.82366332       1.51390339
Hf       2.26164577       5.07046644       5.85606559      -2.75259527      -0.24507193      -2.98548119
Hf       0.48293688       0.04908078       9.59678807      -1.60262061      -5.14123848      -0.34991629
Hf       4.28564037       9.90780565       8.98787229      -2.14723247       1.41736918      -0.20918884
Hf       0.85368823       6.27257539       9.47509417       3.02061289       4.05804742      -0.64132922
Hf       6.28297246       3.11896044       4.03955559       1.47936100      -2.91940018       2.03705454
Hf       5.10355947       0.68965696       6.69469986       5.06287015       0.62925197      -1.15514049
Hf       3.76278664       4.76975407       8.69629164       1.88253608      -1.23644623       2.41080029
Hf       7.03640227       8.41819414       8.18962693      -3.82561892       0.49363093      -0.73936667
Hf       4.71875794       1.36463827      10.85182884      -0.53629208       1.98583385       0.31112855
Hf       2.23581831       1.54737750       7.45416810      -0.12304658       4.13000124      -2.56622051
O        0.23162174       6.46747943       7.20436389      -2.32402117      -1.65704399       2.77375456
O        0.77156274       9.85525759       2.43106579      -2.16512651      -0.69825747       2.49178456
O       10.49917865       3.84210440       5.28526670      -3.23656170      -0.13929144      -1.80492273
O        5.25002529       7.23476760       8.38285620       0.17871877       0.62819792      -0.26551974
O        3.42049198       8.26864357      10.99870774       4.45231526      -2.25128123      -5.37782032
O        4.69935299       4.89538621      10.38886249       0.06056334       2.88616530       1.56465183
O        3.73511891       8.89824531       4.70383360      -2.74617755       2.02625040       0.04843602
O        8.08574273       4.10809274      10.97827537       0.91126891       1.98140592       1.75835130
O        6.63881758       4.95387395       5.17388158      -0.01968710      -0.50563340       0.95753624
O        7.85178800       3.57660646       3.03172578      -0.36369045      -0.78574565      -0.19474269
O        0.81123478       7.93162348      10.60013882       1.97528103      -3.03412530      -0.27251506
O        1.47777437       1.46584615       9.15226344       4.33262313       3.94852365       1.82647846
O        6.84464352       0.65638244       0.43320309      -0.23943242      -3.49947589      -1.11728538
O        9.28302352       1.11670767       0.80167576       0.92117956       1.48047793      -1.74347296
O        9.44825850      10.88245658       6.24349391      -2.93649179      -0.67598533      -2.22874865
O        2.63409055       3.34333361       4.65067408       1.04695670       1.55345060       0.90989441
O        4.95568356       4.11037353       2.91640830       0.08646847       0.81374387      -1.54799162
O        1.31009233       9.51099692       8.06204623      -1.09065372      -0.10839613       0.84971605
O        1.52731611       4.59799239      10.38058304      -0.76664021       0.71377442       0.30987548
O        3.91470986       5.65921443       6.61439743       1.15119740      -1.44894758       0.03774403
O        1.63650031       1.99641073       1.66099044       0.66161580       0.52879490       1.22400769
O        4.48556839       9.75006983       1.82520231       2.60480072       1.03254293      -2.31379422
O        6.84592553       6.67919816      10.50345744       5.19527069      -1.62322693       0.66458794
O        9.92974497       6.52772713       9.75156788      -2.75574088      -1.49997095       0.56942773
O        8.03324110       1.76628438       7.66696803       0.33983582       1.03036109       0.04873445
O        3.60150467      10.73452114       7.12051943      -3.85471504       0.28958325       1.56299705
O        2.70849251       8.00974608       2.21618711      -1.99364118      -4.28901930       2.10432566
O        5.81726126       2.69846198       5.98085390      -0.99351604      -1.56130180      -0.39495216
O        9.31904367       3.86582435       8.21197122      -0.87761691       3.20507347      -2.05023609
O        4.83799777       6.93295493       1.39144851       2.38869086      -3.06247885      -1.64311386
O        2.66220213       6.50676249       8.58852863      -0.76754294      -2.58814172       1.17801466
O        6.18910902       2.75722796       0.06380007      -1.53004549       1.35558269       1.17548836
O        2.44236667       6.59060107       4.35755750      -1.12838336      -1.91261822       3.93146805
O        0.14024368       0.21490434       7.60477720      -1.56603041       3.62521537      -0.51929637
O        5.62299912      10.36794095       5.52035117       4.56070734       0.67490139       0.48851670
O        5.20587086       0.87773006       8.90457808      -2.25732235      -0.67202435       1.72855258
O        6.13653574      10.14309183       7.83191788      -0.21233018       0.21743163      -0.79533093
O        3.10870532      10.63155241      10.48014414       1.93089362       1.66951498      -1.23701561
O       10.32410208       7.49067575       1.41152723      -0.42685354      -1.85214766       1.12770196
O        8.81037464       8.62858687       3.86220722       3.77368337      -0.54656837       2.12668033
O       10.70806533       4.10280895       1.43208223       2.21076886       1.74315796       1.22071147
O        5.70525578       3.67198129       8.49277870       0.19692343       1.26964130      -0.37425243
O        1.21917090       0.66727768       4.78312248       1.22463875      -0.80132373       1.65136965
O        0.56149156      10.22362118       0.16055121      -1.69783418       3.06383865      -1.62200513
O        8.65556584       8.20645896       7.38112868       7.90463634       0.81273694       1.02256806
O       10.47249736       2.38206220       9.50389530       0.14267179      -2.39715296       1.54761331
O        3.77217350       0.51430970       4.80622508       0.26965159       1.87561824      -0.98643130
O        6.80385751       8.18614199       6.22237087      -2.52062725      -2.39091533      -1.76675053
O        7.06187341       1.12106998       4.28852063       0.12564989       0.11210504       1.46434463
O        7.40961669       5.77581592       2.27599296       0.51061575       0.98657910      -2.58739960
O       10.80297021       6.25396329       3.57756603       1.30676610      -1.40461813      -0.69933154
O        5.47691972       7.32618275       3.90645407      -0.06687899      -2.31382278       2.17166219
O        3.30489338       2.68370048      10.59574430      -0.78397382      -1.11948485       1.13484559
O        5.87191228       9.25297614       9.87580637       1.27960440      -0.94171391       5.13688576
O        4.75841176       1.50134459       2.25133444      -1.86379931       1.19170407       0.73810356
O        3.60463751       2.89701669       7.67528280      -2.25684149      -1.34248798      -0.41559704
O        7.64259064       8.25691839       1.13426012       0.77406263      -1.14842322      -0.18792204
O        8.52827148      10.82848521       2.82323851       1.66227030      -0.05981428       0.90165952
O        7.38234405       6.05886398       7.68310829       0.13451020      -1.81009250      -0.57797850
O        2.64365923       5.04437007       2.78764422      -4.09290681      -4.90560994      -4.63973563
O        1.12214673       3.35858161       6.76876072      -0.03499308      -2.70562648       3.11592234
O        6.71106960       9.40912094       3.20840459      -2.05508745       1.22365624      -0.30941539
O        0.46943862       8.93066856       5.28881918      -0.92787451       0.89696891       0.15519244
O       10.29201205       1.88424620       3.45806506      -0.87971570       3.31643931      -0.02355362
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.6782338 stress="0.03144688487892333 0.0005673519000334174 -0.02159517859692888 0.0005673519000334174 0.042395416521609004 0.00785056477338906 -0.02159517859692888 0.00785056477338906 0.03977984901450885" free_energy=-2689.6782338 pbc="T T T" config_type=melt 
Hf      10.57993493       9.33906674       3.09002169      -2.16796330      -0.31228366       0.48595068
Hf       8.27999810      10.56497127       4.37074975      -3.66228681       2.09541635      -0.79066264
Hf       8.63191132       2.22371936      10.37950174       0.57689334      -5.79936045       1.31399754
Hf       7.57351111      10.21534285       0.19673887       3.12168415       1.35826384      -2.51844982
Hf       5.37419847       0.58756516       1.67535896      -2.43087798       3.96481693       3.69107555
Hf       6.78133484       3.55609200       7.99997025       0.39408688       0.84560820      -0.56808992
Hf       2.07681524       9.03466794       0.33380584       0.53953239       5.45765066       0.94342771
Hf       5.58602795       8.20005122      10.49084511      -0.35612486      -0.28846044      -1.58849174
Hf       6.98934004       4.23017362       2.62181577      -0.24026027      -0.66949822       0.67628477
Hf      10.53780615       4.37548949       8.58685074      -1.06132593      -0.99344876      -0.49213631
Hf       6.61119073       7.91901514       2.88874857      -1.50686869       4.13056906      -2.50924865
Hf      10.83813942       2.10741144       2.88187387      -2.13574457      -0.59639895       2.43635626
Hf       1.06330111       5.97200220       3.28339658      -3.23031771       1.20106368       0.77447873
Hf       9.78689638       9.88876503       7.18238381      -2.76742976      -6.59605785       1.58466711
Hf       2.04961202       3.05852014       0.77022108      -0.68622372       1.04870068      -3.79800089
Hf      10.17048176       4.47030628       0.96762428      -1.25764567       0.59563165       1.09874369
Hf      10.01310982       4.53665828       5.24721445      -2.25858761      -2.66165337      -0.12627523
Hf       8.19259183       5.97965785      10.19865766      -1.18571078       2.32168282      -0.57581162
Hf       2.39267143       9.72849872       3.39966640       0.14610607       2.21969578       0.43090032
Hf       4.31191357       6.02547350       5.54790127       2.36588380      -0.69976819       0.04764564
Hf       3.63737899       3.16363237       3.09449964       1.41985309      -5.02859329       3.91221754
Hf       3.40282268       6.43076151       1.56009646       2.95178071      -0.84025182      -2.60144079
Hf       2.00441816       4.04432699       5.82089848      -0.97067814      -6.26587009       4.92428458
Hf       0.10910889      11.02521397       9.78630058      -4.06222097       1.61079468      -0.74818866
Hf       2.89945587       8.16700373       7.76023823       1.87593009       2.89527948       0.85688652
Hf       0.20441652       7.10436973       9.53050961      -0.33014518      -1.53481858       0.77068962
Hf       5.83586336       2.57220706       5.22883950       0.48909078      -2.26676455      -4.40269946
Hf       6.71514590       0.16723231       7.35529911      -1.38167791      -3.02680011       3.31879734
Hf       3.68518164       4.90500543       9.47894799       2.98778187      -2.10985850      -0.37356089
Hf       6.54436567       7.63171939       7.05109957       5.92251534       2.82035889       1.97074988
Hf       3.85573473       0.37850520      10.03661883       3.30290080      -0.67835516      -1.13690579
Hf       2.21488521       0.31053175       6.05995828      -2.61976931      -3.25034925      -0.25845311
O        9.47465898       6.28942397       8.42941049       2.70239120      -2.09155961       2.56420782
O        0.92661146      10.15207860       2.03339712       1.51093186      -1.58281411       0.82119211
O        8.52293138       3.67008448       6.62058402       1.60674295       2.08452159       2.87242999
O        4.63798277       7.80361536       6.75876973      -2.72191019      -2.19230307      -1.17155072
O        3.29323406       6.55729023       8.70675435       0.38333679       2.88070385      -0.28955870
O        4.38549492       5.69847950      11.08505582      -0.92565541       1.80604194       0.86561628
O        3.26460476      10.70872922       1.95973624       2.28842858      -2.52671227      -0.89191870
O        9.13312829       2.63749396       1.37474333      -0.18203986       2.03080528      -0.15858411
O        4.62782262       4.09824193       4.93661606       0.08610455      -1.73121729      -2.54751640
O        7.57917633       3.34177047       4.65558988      -1.64859641       2.19643988      -5.00650732
O        2.09265216       7.24738737       0.08753245      -0.11954000      -0.79773639      -0.61182611
O        1.99295522       0.18297681      10.12761524      -2.25875967       0.13503397       0.47803547
O        9.39716661      11.04896502       0.21277783      -1.65820530      -0.44573479      -0.32145341
O        0.41585990       2.06876227       1.06834842       2.67595614       0.29042558      -0.11694447
O        8.71220431       9.85317729       8.92808076       2.22874870       1.69661945      -0.29904764
O        2.49673234       5.25814990       4.61771023       3.02232285       6.06146311      -4.15061168
O        5.56423813       2.43303846       2.50345587       4.70933177       4.41188590      -1.03573297
O        1.12435233       7.52697148       7.87252794      -2.00480153       0.89985333       0.30157514
O       10.89760606       3.71446461      10.45089871      -0.93621248       0.05837467       1.77309270
O        3.45246094       4.89769688       6.90899462      -2.65410018      -0.39486742       1.08438163
O        1.46762166       3.57068866       3.31331433       4.52018537      -2.24815164      -2.19700761
O        5.30506185      10.18870477      10.38527370       3.36734175      -0.63703998       3.45717788
O        8.19326527       5.15097336       1.05959647      -0.71987162      -1.96094230      -0.51921562
O        9.84418275       6.58887220      11.00884890       1.48528687      -0.97411181      -0.34856061
O        7.74342786       1.47752090       8.50875058      -0.90371204       1.48447535       0.92191322
O        2.60776148       9.47218404       5.90848903       1.24930298      -0.33408765       0.31978886
O        4.86639970       8.00244486       1.26998832      -2.25373343      -2.23561994       0.28225822
O        5.62432800       2.11165957       7.13000136       1.82234278       0.28677228      -1.46072364
O        8.63914711       3.95640267       9.59120616      -1.98776768       3.20125487      -1.21784978
O        4.48613864       4.56173721       2.29960194       0.73386981       4.96945069      -1.25212921
O        0.97605412       5.26687065       9.47112595      -0.70127234       3.27238317      -2.17848005
O        6.78405137       0.99619526       0.11590539       0.16989102       0.07806975       1.01023193
O        2.44611797       7.68014939       2.98581227       2.15181591      -1.24185736      -0.63480728
O        0.38930613      10.57332814       7.70522488       2.89581115       1.61402273       2.11328420
O        6.87318173       0.81515369       4.01610078       1.59475915      -1.57749465       0.71640119
O        4.71678238       0.28596187       8.45466481       0.05712080       1.00673129      -3.15872396
O        6.47835912       9.07206808       8.28379016      -2.26582343       3.35624663       0.89019991
O        3.53217201       9.32270511       9.62803371      -3.87204294      -2.58583254      -0.15228326
O        0.18588728       7.67196447       2.60518812      -0.86111007      -2.67660857      -0.70914093
O        8.37404715       8.61274163       3.48956229       0.41597821       2.78321098      -0.25755135
O       10.49142180       4.34965426       3.03167868      -2.01693335       2.39664437      -2.19395719
O        5.56946405       4.02981185       9.67183004       1.42666097      -0.33444200      -3.07447412
O        1.76149877       0.34110550       4.24410773      -0.30816408       0.19155593       0.06095483
O        0.28316747       9.36077758      10.87151569       0.32908817      -2.39676160      -2.33347666
O        8.50107537       8.24488297       6.84592920       0.55266770      -1.02945373      -0.89588372
O       10.19604720       1.67721567       9.43188654       1.08642623      -1.18649060      -0.26089420
O        4.43810263       1.28628252       3.88486752      -1.67139331       1.26720159       2.63597432
O        6.98571437       9.90635181       6.01067291      -2.10680708       0.95164313      -1.62424649
O        9.02039661      11.01167695       6.00838623       0.14204655       4.57954144       0.40742050
O        7.07963179       6.24474804       3.06747947       1.54925185      -7.88563216      -0.53669258
O        0.07706385       6.29049316       4.92262742      -0.85252255      -3.09457696      -0.08906477
O        5.36812795       7.38914344       4.25887134      -1.84139871      -0.43708729       1.70953049
O        2.77716106       3.26838461       9.94513804      -1.48975536      -1.82967937       2.54802308
O        6.75341997       7.09206163       9.08534541       0.39468680      -3.72737881       2.46682384
O        3.60989720       1.92566532       1.35714834      -2.54017468       1.38255353      -1.80089904
O        2.59455124       2.08885543       6.19121109       0.56875113       4.38811106       0.25514694
O        7.34515451       7.99311965       0.55153645      -0.75420194       0.99003881      -1.93108100
O        9.86007953       0.39011997       3.20377903      -0.65065737      -0.89342979       0.61528516
O        6.03596466       5.02580629       6.79571324       0.18868318       1.31912239       0.26086444
O        1.62176947       5.23122192       1.17224151       0.27862400      -2.15058071       1.95134134
O        0.18450474       4.01313200       6.67214275       0.83874256       1.97974002       3.43518635
O        6.10458333       9.99920392       1.59783782       3.49658584      -1.24387802       2.38089675
O       11.04141277       9.41619024       4.91355579      -0.37026650       0.17585107      -0.88324244
O       10.91363547       2.86078693       4.75750196      -1.03496680      -0.72964866       0.36366520
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.57511502 stress="0.06463874694931512 -0.0006295191284818429 -0.010106629075585124 -0.0006295191284818429 0.03873064536356515 -0.015926129640600483 -0.010106629075585124 -0.015926129640600483 0.039276731218670896" free_energy=-2687.57511502 pbc="T T T" config_type=melt 
Hf      10.56197628       9.28192733       3.11973096      -2.21481095      -3.65998792      -5.63576511
Hf       8.62682813      10.58717139       4.53986942      -6.24419218       3.43702954      -0.87281272
Hf       8.82110604       2.05832110      10.65099456      -2.15198821       2.12925269       0.96315939
Hf       7.82819313      10.22967727       0.19003489      -1.32089552       2.83622413       2.76324828
Hf       5.36528390       0.89919531       1.69394784       9.70888201      -8.56758302       0.85356630
Hf       7.03705028       3.56567634       8.05288618       0.26946108       1.23076907      -0.69867764
Hf       1.94279525       9.12387406       0.17291474       1.92717298       0.88186505       1.72586110
Hf       5.65545846       8.22772650      10.23164205      -2.39707600      -0.13852138      -1.86098080
Hf       6.95110929       4.27330661       2.65043696       0.59655626       4.08551190       1.08246406
Hf      10.54370629       4.41850286       8.49730174      -0.20067892      -0.03176022       2.01331351
Hf       6.58217345       8.20220749       2.65019126      -0.80311042      -3.17796109       1.46578472
Hf      10.73302686       2.05465489       3.11997988       1.61803489       0.72665623      -0.59531546
Hf       0.79036444       6.11976403       3.39905594       1.47951914       0.67919872      -1.46733884
Hf       9.89635127       9.54510816       7.44175492       3.06084709       0.25825188      -7.11809451
Hf       2.07930519       3.17479285       0.72115629      -2.95427665      -3.75988587      -0.84895758
Hf      10.14989699       4.58149714       0.99441519       0.09503461       0.30467567       0.76991038
Hf       9.78098703       4.67913743       5.30163822       0.89184548      -1.60332106      -0.89002389
Hf       8.25265271       6.25449978      10.33123524      -1.57070904      -0.61396039      -1.82151590
Hf       2.41021377       9.62597518       3.28812155       4.35300134       2.27630726       0.28184457
Hf       4.60421598       5.86878999       5.46584810      -1.53873954       3.41501851      -2.19516748
Hf       3.74249078       2.99573495       3.08839091       0.44466387       1.31637714       2.76514262
Hf       3.30048752       6.34738644       1.28566606       1.70295857       1.87105586       1.06241039
Hf       1.74265386       3.81049688       5.88134501       6.78133484      -1.43917572      -0.78770013
Hf      10.81463974      11.08522598       9.74979070       5.92284484      -2.04681243       0.57690655
Hf       2.80119634       8.03789043       7.68901475       2.02669416      -0.24859750       2.05937234
Hf      11.10167747       7.29741361       9.45484218       4.77719687      -4.13320281      -0.45610423
Hf       5.67422595       2.52880271       5.32207482       0.22604138      -0.06679343      -4.03973941
Hf       6.69739040       0.08608616       7.45171647       0.02328197      -3.72670827      -0.49238442
Hf       3.78435197       4.79182923       9.50090797      -2.70074225       0.08281416      -4.96633469
Hf       6.72698005       7.46537590       6.89233576      -2.14677626       5.94307164       2.55395201
Hf       3.83611030       0.27000566      10.18458382      -0.64367898      -0.91912005      -1.31238768
Hf       2.08207281       0.26406076       5.96286692      -3.13096773      -0.02998387       0.83270470
O        9.62123499       6.27057983       8.69639916      -2.00192401       0.23563160      -0.38735511
O        0.98148441       9.49543925       1.93910038       0.01550499       2.01229487      -0.22944663
O        8.70929639       4.31365987       6.92107091       0.24521520      -0.04085382       0.51807895
O        4.38500341       7.51568138       6.60650396       0.36876445       0.29822056      -0.43125377
O        3.55975566       6.68056193       8.79705743      -1.20525512      -0.50202830      -1.34240955
O        4.57326423       5.76140208      10.84436700      -1.19662384      -0.15917232       2.80948932
O        3.77830078      10.06825501       1.45491514      -2.03607843       0.43422673       1.62984592
O        9.39048074       2.77773098       1.79570542      -0.02505910       1.09631969       0.03423988
O        4.21617531       4.09951583       4.73432639       1.09733965      -2.81448038       0.77370609
O        6.88285127       4.30203032       4.82172122      -0.43306561      -2.29764709      -3.31368891
O        2.14038939       7.31466605      10.92392113      -0.39700354      -3.75669611       0.80565039
O        1.96012389      10.75527530      10.27178183      -1.51085422       3.23361383      -0.45875120
O        9.75738438      10.92144218       0.35099064      -1.66663467       0.67676485      -0.96635273
O        0.73248894       1.85891857       1.42847078       1.99293117       2.61969160      -1.22065101
O        9.38038657       9.87643550       9.10491030      -2.32566698      -0.01094382       2.01148858
O        2.59570952       6.08872032       4.23301633       1.60372895      -1.53689352       2.17516941
O        6.14625860       2.53330198       2.10940666      -1.55464503       5.02456586       2.47966828
O        0.61266020       8.22807183       7.61434688      -0.33129946      -1.01136221       1.63567642
O       10.66995377       3.62650819      10.32517261      -0.07877640       3.11658221       3.97682156
O        2.75335270       4.77409384       7.15478906       1.82491178      -0.17400677      -2.03482473
O        1.92907862       3.30830968       3.39600108      -0.59318738      -0.06251984      -0.33009007
O        5.78191232      10.50254008      10.80703840      -0.48557438       0.48593221      -0.15277101
O        8.19949840       4.68556283       0.35549057       0.06619383       0.46053367       5.42890579
O       10.16217688       6.26391829      11.06120814      -0.39459174       1.65719209      -0.17675761
O        7.78509046       1.37825449       9.13538898      -1.41221694       0.18804846      -0.93537124
O        2.83208355       9.71023384       5.46724285       0.78053136      -2.58290183      -0.91598264
O        5.23600676       7.61444562       1.23225585       0.79387641       1.07917528      -0.82466504
O        6.14759959       1.97374433       7.01949805       0.28227187      -0.30367119       0.95593206
O        8.00019639       4.06872048       9.51628248       2.24617009      -0.54183470      -0.82449191
O        4.50135544       4.99833161       2.32008719       0.12580514      -2.97042213      -0.10902758
O        1.16402581       5.23668742       8.86564690      -2.55545112       2.05285414       1.95036326
O        7.42629110       1.29914044       0.74738395      -0.37678958      -2.26061730      -1.92533176
O        2.53393088       7.81938541       2.61810379       0.65807008      -1.67130818      -1.41789820
O        0.72161392      11.01431807       7.66068824      -2.36694432      -1.51841500      -0.34013949
O        7.09722823       0.77953673       3.65416836       1.89476646       0.24689103       3.13673247
O        4.23140676       0.30945033       8.44077868       1.54872333       0.13407929      -1.10100815
O        6.31311192       9.31529815       8.51337014       0.61617290      -0.26488124      -1.01674603
O        3.46945125       8.90935104       9.65411964       1.83424088       1.63565965      -0.30443244
O       10.66013584       7.28302843       2.52670452       0.87352540       3.43395124       0.87164552
O        8.54538441       9.09197486       2.97188027       1.70634131       0.69532962       3.31637976
O       10.25059693       5.01672234       3.10113297      -0.80867690      -3.74528396      -0.29204756
O        5.34630659       3.99262342       8.87335010       0.50281572      -0.75934601      -0.64096971
O        1.75016134       0.48413681       3.99505328      -0.98520725      -0.76946348      -0.08848495
O        0.26972186       8.94287192      10.20671174      -0.51523803       1.98179234       1.80819737
O        8.49463053       8.33832389       6.62500965       0.61192593       0.01062631       0.17043090
O       10.41567307       1.73466331       9.60472275      -0.51447511      -1.13823722      -2.16075242
O        4.16235500       1.57020674       4.62644797       0.91160773       0.79804646      -2.42743857
O        6.21027559      10.11987139       5.54534802       3.16287282       1.26728613       3.17396060
O        8.72389261       0.44067781       6.83849391      -0.85557697      -4.01395840      -1.88071820
O        7.63350968       6.36628810       2.89086230      -1.75740873      -1.76016623      -1.79072545
O        0.12191182       6.01420328       5.16986226      -1.48989109      -0.89628280       2.18827029
O        5.49785249       7.35568309       4.13620976       0.21416117      -0.81139052       1.63427758
O        2.90912407       2.59178094      10.10182743      -0.15848548       1.95147241       2.32957547
O        6.37454645       6.64221422       9.20607341       2.35264178       1.77579275       0.90763817
O        3.71906640       1.54392910       1.35502994      -4.57914146       4.61570127      -0.38541568
O        2.51785615       1.85884549       6.78643557      -0.25074590       4.46619765      -1.31902892
O        7.75142784       8.28555035      10.74556311      -0.39392307      -0.67362052       1.30513601
O       10.12640897       0.29611869       3.08736836      -2.18761726      -1.94170362       2.20081371
O        6.23885502       5.72699217       6.99581076      -0.51575816      -3.61748915      -2.38733720
O        1.46192324       5.09624636       1.34698130       0.99438418      -1.27027846      -0.58487449
O        0.27592889       4.11399021       6.81875952      -4.25938374       0.25449361       1.24510267
O        6.83282781      10.16907335       2.07017724      -1.57201184      -0.77683561      -3.30234086
O       10.83531604       9.46830778       4.88894459      -1.03379745       0.82563443       3.37842098
O       10.50168692       2.81543735       5.05338394      -0.38724297       0.57940553      -2.54237705
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.46125731 stress="0.03193827756920419 0.008949331605425959 0.007371020932825237 0.008949331605425959 0.009104659405600535 -0.00369147983013684 0.007371020932825237 -0.00369147983013684 0.038157767019140365" free_energy=-2695.4612894 pbc="T T T" config_type=melt 
Hf      10.10843922       8.58777821       4.17316361      -0.62967276      -2.44786604       2.44687455
Hf       8.08961799       0.28812659       2.57797501       2.41290604      -3.17540061      -0.47195707
Hf       7.39382042       2.78741196      10.78098080       2.55502492       1.13997967       2.86983123
Hf       7.93053728      10.37550986      10.02370649       1.74973938       0.41989329       4.77214697
Hf       5.19626374       1.22278991       1.19572297       1.15401389      -0.41990941      -3.88539787
Hf       7.87293225       4.89271533       7.67642408       5.21041600      -4.83624806      -4.35006185
Hf       1.70560671       8.91414487       1.45087872      -0.09880583      -1.32828182      -3.08575855
Hf       4.91134264       8.36789998       8.70233894      -2.75015414       1.49389985      -3.11888731
Hf       6.26372602       5.33411378       2.73621011       1.67132166      -1.74920912       0.01588314
Hf      10.81905393       3.08752253       9.79620726      -2.83289891       1.16861425      -1.92887733
Hf       5.18796441       8.51026129       1.15235961       1.49890991       0.28924939       0.86338278
Hf       0.18541144       0.36718688       5.51943070       3.68470066      -1.29585912       2.58146888
Hf       1.12264001       5.82397990       4.17681083       0.00802793       5.68857954       3.95900598
Hf      10.26517915       7.96375149       7.42140041       0.64957399      -1.23325269      -0.96085540
Hf       0.75339538       1.41008027       2.29495505      -3.88646688      -0.80012214      -3.38107042
Hf       9.31417897       4.80113501       1.61126132       0.71378651      -4.04143618       2.38833711
Hf      10.31855405       3.64355514       4.43868343      -7.07363162      -0.90322908       2.24262325
Hf       7.80402733       7.14921715      10.71371877       2.24802715      -1.54540017      -2.23011431
Hf       3.63197291      10.95815511       3.86004795      -0.24042079      -4.97803966       3.28728315
Hf       4.48934146       5.26148889       5.46709823       0.57782255       2.97632076       4.31574688
Hf       2.97797790       3.26303884       3.38194912       2.65615681      -0.58286513      -3.42145173
Hf       3.03515818       5.46222153       0.93705019       1.07993111      -0.97790499      -1.72862871
Hf       2.24064658       3.47715866       7.10358366      -4.12519312      -1.67053478      -0.45251059
Hf       0.16332573      10.69543257       9.81669829      -1.86387704      -0.42130121       1.06877507
Hf       2.68167705       8.56504050       6.10183270       1.74256545      -5.03974784       3.25623526
Hf      11.00670340       6.89389779      10.17483719       3.10255591      -0.38984095      -0.49436873
Hf       5.82943362       1.92873863       4.80610912       3.24398655      -3.33793769       6.09869761
Hf       8.20834333       0.44629404       6.56885258      -6.14317972      -0.80126322       0.76478728
Hf       4.88730914       5.27316587       9.07402465       2.12990376      -7.69926985      -4.16295786
Hf       6.44752422       8.56521255       4.46424242       1.79149433      -3.32270746       6.66718716
Hf       4.91311993       1.92633166       9.18695304      -1.99719576      -2.47804873       1.83741543
Hf       3.06193255       0.31644077       7.40985716      -4.38597593      -0.49532888      -3.11306532
O        7.21899610       9.75711758       6.80072534       0.55612607       0.53623811      -0.34911526
O        1.11838455       7.68816237       2.99048804      -0.72305374       1.67352601      -0.73350009
O        9.19117462       3.13819222       8.68008507      -0.27709763      -0.25279921      -0.96382461
O        2.73907671       6.88222648       5.30701320       0.09223279      -4.79078348      -3.14360627
O        0.95576536       8.04180545       8.12328582      -1.36643349      -1.64790390      -0.26072084
O        4.23750561       3.95641222      10.54688622      -0.59075876       3.12207010      -1.99608485
O        3.86105650       1.02830451      10.70006202       3.49963644       1.55620155       2.93375273
O        8.47875174       1.56508790       1.42607036       0.25639195       2.07778091      -0.55474547
O        5.05697163       3.60045358       4.59407315       1.75624555       0.62086446      -2.98925995
O        8.16037706       4.25723955       3.17358548      -2.28785485       2.49335324      -3.03570392
O        1.56366493       6.75854969       0.33799166       1.08998598      -1.43934225       0.93137147
O        1.10464937      10.71489060       1.45787459       0.81676386      -0.53798155       1.29919027
O        9.19485372      10.10176512       0.49118734      -2.88847541       0.57519880      -2.15469619
O        2.13551880       1.02565295       3.59903084       0.45555875       0.99734712       0.82883808
O        9.34184903      10.77401591       8.85515686       0.30828803       0.52007609       0.85381568
O        2.98942506       3.69667090       5.15361825      -2.04436661       1.96978773       0.79362964
O        6.20936501       3.16840210       1.41101518       0.15159032      -3.83056963      -2.12644705
O        9.75883212       8.40437865       9.69025187      -3.73862427      -2.82236316      -2.52490270
O       10.50308712       3.28308379       2.30006867       1.50789519      -0.80912001      -1.00257571
O        3.62766258       4.98343571       7.19594083      -0.50566475      -1.01578650       3.76925528
O        1.74953577       1.69043280       6.03629310      -0.83474598      -1.53722932       1.99622381
O        6.74095559       1.01279914      10.46254647      -0.68332872      -1.75742129      -1.33434991
O        7.02801664       6.00801991       0.90261728      -0.34524625       0.41933997       2.17763989
O        9.47449360       6.06191141       0.10110302       0.23858930       3.71983591       0.42214157
O        9.04042812       3.74270115      10.87111482       0.55656780       1.03526422       4.36794476
O        3.51932098       9.30496517       7.63119268      -0.06187160       2.44165582       2.18261104
O        3.93019034       9.13418638       0.04291074      -2.36072823      -0.16022590      -3.20594474
O        6.15807064       4.81368413       6.83058134      -2.01602234       1.15462220       0.94192545
O        9.30444945       6.21256871       7.29700497      -0.94599039       0.85184139       1.06590684
O        4.61073335       4.61622895       2.15852042      -1.83184866      -2.99789862       2.67525084
O       11.07446570       5.03788647       9.39592347       1.06672250       2.18192170       1.72819149
O        6.69631054      10.81523432       1.26941162      -2.98310904       0.09528922       1.32754976
O        4.15560871       9.56733283       2.33409971      -3.03902358       1.59117434       1.54863707
O        1.20302819      10.77324805       8.19744909       1.09098969       1.14372840       0.90183113
O        8.50268750       3.89421606       5.57471374       2.95332088      -0.34255252      -0.11733565
O        6.94993980       1.92334643       6.80293005      -1.99401289      -0.69134338      -0.99514465
O        4.71457667       9.30770547       4.66598773      -3.00977788       0.76990063       1.67538862
O        4.54790484       0.18704523       8.43821943       4.34070171      -1.66885294       1.62003862
O       11.07745059       7.23637106       5.39384344       1.22093048      -1.63251191      -1.49700339
O       10.58984594       5.41721994       3.36420739      -0.83221608       0.40784900      -1.07653828
O       10.77050953       1.64435234       4.27911700      -0.46360424       2.40847274      -2.28550338
O        7.32362216       5.77322046       9.29170639      -2.67652545       2.77702087       2.95527278
O        1.94753977      10.10296449       5.53719775      -1.09501055       4.64577100      -2.96645481
O        0.47447816       8.86334212      10.81652244       3.17322865       1.49417157       2.24308698
O        8.32665813       7.63902139       4.51038485       2.89764476       2.68562173      -0.27291510
O        0.18931391       1.35539848      10.83813409      -0.42320262      -0.93957825      -0.54833401
O        5.10594389       0.77556973       3.17425803       1.55091538       3.25238927      -0.88206954
O        4.24236098       0.86020971       5.61599568       1.13135614       0.03543562      -1.85242555
O        7.58581466       0.82175481       4.69444330      -0.05619187      -0.84468847      -3.87670322
O        4.43371598       6.59392073       1.37012255       0.92705573       4.68059914      -0.14451842
O        0.53474263       4.00915755       5.75292526       1.02114832       2.36546583      -1.40567800
O        5.96949093       6.28895301       4.69090438      -0.22109644       1.46411324      -3.99268421
O        6.45640647       3.03804089       9.15256322      -0.27643021       4.02869939      -1.13285279
O        4.24952202       6.74886138       9.71514020      -1.25455242       4.73970205       1.95740369
O        2.28237049       2.29569969       1.57614142       1.01605237       2.70015836       1.30675974
O        3.49270990       2.23031137       7.92941244       0.52530397       1.32383504      -0.30301882
O        6.85204348       8.60963134       2.75827461      -0.85062912       0.21399789      -5.27664957
O       10.03990040      10.53700464       3.29070013      -0.80170415      -1.66709413       1.33284037
O        4.46807048       7.35591446       7.04124176       3.16297150      -0.35309215       2.21130242
O        2.41717177       5.10710061       2.82322996      -1.54079320      -0.95448312      -0.12319065
O        1.13349882       2.83781408       8.59647530       1.23615901       0.38453146      -1.53751285
O        6.49879382       8.76169339      10.25344342       0.75309788      -1.41909429      -0.27183233
O       10.52529212       9.28291100       6.05599683      -1.49047800       3.64522791      -2.69222222
O        9.99592991       0.53350538       6.84573171       3.30360642       2.10710402      -1.07145369
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.31124128 stress="0.06400685756405215 0.013365747921916003 -0.007513644147415586 0.013365747921916003 0.02268934626061921 -0.004018145144812739 -0.007513644147415586 -0.004018145144812739 0.046498969703353196" free_energy=-2694.31124128 pbc="T T T" config_type=melt 
Hf      10.27450081       8.96200240       3.13084924       1.56222297       4.06186389      -2.10372573
Hf       7.36407594      10.41898462       3.87268349       2.20381077       1.14882707      -0.57913800
Hf       8.36918244       1.61817989      10.07655523      -2.68235732       0.90534814       0.12010124
Hf       7.10732129      10.03953885       0.21896831      -0.62887230       1.00759962      -3.50922326
Hf       4.93202227       0.67331054       1.98098312       1.15544878      -1.22335826       1.11568090
Hf       7.06209500       4.11523968       7.17279514      -0.40204096      -4.02814008       5.96903974
Hf       2.39803063       9.22062842       0.98752228      -1.13077488       1.13240890       0.26900054
Hf       5.12391554       7.45797671      10.48362541      -1.67950328      11.47154004       2.87167458
Hf       6.95110141       4.15764203       1.89344523      -1.10011270      -4.30809839      -4.01620298
Hf      10.37907177       3.91257602       8.69607315      -0.96884303       1.65206279      -0.49458059
Hf       7.05985053       7.06495493       2.78045085       0.08075081       3.75725642       0.48637623
Hf       0.02568340       1.10943710       2.66789367      -0.41885078      -1.56481804      -0.80299870
Hf       0.54621701       6.04398552       3.43547174       0.27063344      -0.12501160      -1.28868536
Hf       9.64069158       9.83556574       6.63429532       1.52401707       3.10372826       0.16792561
Hf       1.80920267       2.57479830       0.22302228      -1.24026243       2.03231173      -0.76737542
Hf       9.82829240       4.75911897       0.87219902      -2.54598045      -0.15432488       2.01605409
Hf       9.89435383       3.40059332       5.37817036       0.03827960       0.36851453      -0.70660051
Hf       8.29862675       6.36252503       9.70323019      -0.18357237       0.38987213       1.01455759
Hf       2.68674691       9.65617917       4.39943091      -1.60155247       1.37514743      -2.78195048
Hf       5.35978630       6.14701745       5.99168760      -1.59043136       0.73110897       2.03536169
Hf       3.58190957       3.44040420       2.73563531       0.34414133      -4.21502090       0.79085252
Hf       3.53550190       6.12209791       2.38281295      -3.40626026       5.60742416      -2.49881368
Hf       1.81356621       4.29269012       6.07659904       1.91756532      -2.16658848       0.55381421
Hf       0.06366856       0.41513193       9.74869529       0.28896059      -5.23900915       2.61180599
Hf       3.27888442       9.29232063       8.15948336      -0.60682092      -1.09811855       2.08502440
Hf       0.77538501       7.23298097      10.05558781      -0.24621687       3.09805194      -0.28937194
Hf       6.64462830       2.24419783       4.54918075      -5.61305259      -3.11727454       0.01955151
Hf       6.59909011       0.31329393       7.39294305      -2.68491232      -0.23350588      -1.25574718
Hf       3.54919409       5.32407481       9.05023606      -0.98149713      -1.35023639      -0.66726799
Hf       6.94284417       8.51730182       7.67609297       0.03011065       0.72831908      -1.40074407
Hf       4.31128000       0.69540137      10.10928738       2.28760482      -4.87148059      -2.02704736
Hf       1.80714603       0.85887604       6.72683932       2.24500091       0.56543190      -0.16226297
O        9.76474558       5.76064278       8.66495991       2.01911492       1.27845733      -0.42787538
O        1.40916369       9.08014193       2.95662727      -4.10170950       3.17764341       0.67769602
O        9.05155406       3.14999793       7.06468913      -0.73967374       1.09003806      -1.19914118
O        4.80480944       7.68377706       7.11381989       1.41324194      -0.25271357       0.56237182
O        3.33324977       7.51685954       9.59100390       2.27734195      -2.39031809      -1.64994873
O        5.29430146       5.79991851      10.54869561       0.00300624      -8.27295457      -1.77966946
O        3.27002050      10.75706947       2.65431377      -0.28534808      -1.64724140      -0.44474784
O        8.74165333       3.12394222       0.33538364      -1.40571976      -0.07144799       1.83063479
O        6.74737344       4.16970432       5.31315381      -1.60512812       1.99582081      -1.74553867
O        7.76635240       3.22719752       3.56891526       4.67844142       0.43197778      -3.91617156
O        1.61371772       7.30247691       0.88053012      -0.66472368       0.29298504      -1.45334316
O        1.58016962       1.41625154       9.19365912       2.60060890       0.90475608       2.13458346
O        8.97838835      10.77555506      10.23452542      -1.66050700       3.00078570       1.25694294
O       11.02607213       1.29329262       0.65539688       1.38287430       3.20844682       0.21723693
O        8.13159037      10.35795329       7.93782207       0.66284225       0.15444423      -0.83920692
O        3.21536226       4.80726073       4.11293334       0.03433250      -0.18690255      -0.39256747
O        5.51282169       2.73862608       1.78728468       0.12829524       0.75463118      -0.95249803
O        1.17979764       8.96450378       9.14578705      -0.41734167      -2.02433802      -0.58782193
O       10.90334114       4.06398763      10.70099604       3.69940313      -0.07750701      -2.22994117
O        2.97101845       5.49520704       6.86898503       1.04796471       0.46019378       0.47580231
O        1.73166465       2.00443216       2.56183209       2.66744138       2.76293470      -1.88246774
O        4.76000867      10.40345361       0.53947594       2.12465330       1.26396431      -1.33418707
O        7.99410143       5.64182314       0.46867177       0.17919638       0.65297192      -1.66450136
O        9.96892562       7.72905223      10.52757602      -0.65623162      -3.41449326      -0.41798822
O        7.08539009       1.87876137       8.30777479       2.22788972       0.20771255       3.83189864
O        2.34725286       9.25765135       6.46363405       0.32852436       0.89991007      -1.76099107
O        4.10383761       7.99355406       1.09725752       0.18153273      -2.66799815       0.82661928
O        6.04482791       1.95673292       6.26821363      -0.21295347      -0.95165304       1.72700802
O        7.85809833       4.40305137       9.03854886       0.62887962       0.62062950       1.21144386
O        5.10633831       5.16849371       1.82269826       2.53836950      -0.16285767       2.38658497
O        1.61859642       5.76986591       8.97599027      -0.58163155      -1.19746672       0.58364074
O        6.33853285       1.24879120      10.97347098      -0.29938767      -1.37872797      -2.70633913
O        2.45000233       7.40346119       3.41464094       1.26033917      -4.35479961       2.33525778
O        0.14637507      11.02497716       7.79759915      -0.96684384      -0.54754776      -3.32838465
O        5.56905941      10.70456073       3.55435080      -1.42992098       0.92535833       1.41656629
O        3.75527038       0.20612661       7.61056803      -2.18369069      -0.19826297       0.92279077
O        5.65372504      10.07805540       8.83329885      -0.13222684       0.74720942      -1.07692421
O        3.06335196       9.79309686      10.20295055       0.96847670       3.55286221      -0.83708676
O       10.09140903       7.05220187       2.99007129       0.85083667      -1.27413800      -0.22732564
O        7.94324358       8.66934300       3.78544339       1.57226644      -4.71068746      -2.06604578
O       10.93499109       4.52847890       2.47039061      -0.10552872       0.20390041       0.50810141
O        5.18451968       4.64979526       7.62100198      -1.17705717       0.57502088       0.34017056
O        1.78148118       0.28765608       4.73728084      -0.19545036      -1.14059249       2.56782260
O        0.30585553      10.13870541       0.60570952       3.16420210      -1.14901991      -0.05064683
O        8.85212176       8.24592529       6.92114878      -1.22709442      -2.45107747       1.49967049
O       10.31608954       2.08154888       9.21215137      -4.37048123      -2.06072354       1.69962320
O        4.66004972       2.05293313       3.67296629      -0.54367011       0.38013766       2.31298305
O        6.54835189       9.52893014       6.08806887      -0.00977958       1.34017320      -0.01698584
O        8.45580920       0.49625019       5.03399499      -2.75801315       0.27480914       1.68134388
O        8.16250824       5.28187617       2.71799133      -0.08977901       5.01279011       2.54584406
O        0.09390832       5.09375908       5.15310754       0.26389983      -0.55165792      -0.42617944
O        5.56904763       7.33048442       4.19850123       1.09759394      -3.05201505      -0.98464093
O        3.13200552       3.63753238      10.25906631      -0.71688381       1.92213629      -1.73129347
O        7.02276029       8.28908883       9.91972333       0.46239951      -3.03141240      -3.14099776
O        3.49118508       1.61749956       0.34897842      -0.79372685      -0.23155613       3.27447622
O        2.78633310       2.58225591       6.05128874      -2.51776332      -0.25119157       0.86183266
O        6.78532106       8.42250458       1.16805713       0.22112184      -3.48010710       3.17889580
O        9.61461610      10.92956924       2.85645328       0.33404826      -1.93281331       0.05482819
O        7.11423820       6.06851275       7.07576620      -0.41166557       3.74937148      -0.95623356
O        2.24151940       4.63591114       1.53699931       2.33468715      -0.17592156       1.33318946
O        0.36075514       3.20385145       7.26834091       2.38925418       1.40626335      -3.47165906
O        7.12198827      11.00919579       1.75286655       0.82260227       1.24854917       3.67575190
O       10.42961862       9.14046750       4.93900560       0.55739069       0.49489045       1.74175115
O       10.54785923       1.87167519       4.58257167       0.90022564       0.85653764      -0.74909789
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.38832107 stress="0.058848212941043566 0.01169302616626972 -0.005576196340662519 0.01169302616626972 0.040862445400875996 0.011225521909700307 -0.005576196340662519 0.011225521909700307 0.04770793145254714" free_energy=-2686.38832107 pbc="T T T" config_type=melt 
Hf      10.20970718       9.11694682       3.09605556       2.87219673      -1.78858189       2.74391358
Hf       7.45519453      10.55956031       3.96518495       1.79314243      -2.99438838       0.00709472
Hf       8.25526738       1.51861769      10.06704775       5.90966435       5.12023811       5.87467084
Hf       7.18935581      10.26322936       0.03669037      -4.51125235      -6.52729084       7.75559576
Hf       5.05630319       0.61201230       1.99276995      -1.15453914      -0.37279930       1.67267718
Hf       6.90284746       4.02371756       7.31483266      -0.41760926       1.11983147      -0.12364293
Hf       2.43875932       9.20809695       0.86074131      -1.83120474       3.62963240       2.08772138
Hf       5.06715689       7.57577313      10.51956282       2.86526694      -1.80423210       2.43603219
Hf       7.05494695       4.19385356       1.89785708       0.44210317      -0.01720782       1.81779447
Hf      10.50265704       3.93053267       8.59412309      -1.63781294       2.29969019       2.60441669
Hf       6.86380965       7.22500120       2.94506526       3.30644384       2.17295797      -2.58143377
Hf      10.98859591       1.38309776       2.71265778       1.61406656      -0.67922827       2.10172257
Hf       0.59190482       6.07223961       3.28150288       2.73691045       1.51344011       2.28605527
Hf       9.53299666       9.88690610       6.52546400       2.09302557      -0.44767558      -0.23383051
Hf       1.77581019       2.57336389       0.21559288       1.82631115       2.40773305       0.40041282
Hf       9.83993861       4.75570311       1.00877727       0.50811083      -1.54901504      -3.36254931
Hf       9.95553688       3.56781385       5.37170952      -1.20067621      -2.62940991      -2.44171815
Hf       8.12131981       6.21796257       9.92002767       3.25336200      -0.57246128      -1.72964277
Hf       2.71851982       9.78387184       4.25126966      -1.33230759      -0.22643633      -2.62718535
Hf       5.16382483       6.22722969       5.80586807      -0.25291833      -2.47688984       1.86413870
Hf       3.68268215       3.47291931       2.90873754       0.06023843      -4.69819484       3.45887551
Hf       3.59918778       6.15496701       2.13710871       1.23007436       2.86438187       2.55906416
Hf       1.82652187       4.20031384       6.11533573       6.92429783       0.26965238      -3.13928118
Hf       0.25473777       0.34577427       9.77117798       0.25723358      -1.53712535      -0.07149223
Hf       3.15227140       9.17487742       8.09803284      -0.44538545      -0.84205683      -1.02990568
Hf       0.69997450       7.17660120      10.08015991      -1.35175847      -1.78983643      -4.41596592
Hf       6.51374137       2.20104651       4.48346576      -0.03329424       4.33597699       2.24045079
Hf       6.64517345       0.24251653       7.54832178      -0.54887026      -3.24456970      -0.03066159
Hf       3.54768859       5.27462805       9.16784022      -0.59016361      -2.50026957      -2.20518852
Hf       6.88375686       8.48883980       7.73293815      -0.20959001      -1.25576564      -4.98253550
Hf       4.33773603       0.65869811       9.96967804      -4.53641781      -1.58430302      -0.60637757
Hf       2.01507170       0.70750731       6.65213701      -1.92697366      -0.59407892      -1.57805619
O        9.92206199       5.82979617       8.73256937      -0.30556975      -1.55866695       0.45019565
O        1.10648387       9.33210352       2.77907742       1.50397266      -0.47726689      -0.42040047
O        8.98236313       3.45241029       7.08255204      -0.10072834       0.45291182      -1.18804665
O        4.53642524       7.75661544       7.08506431       1.57386285       0.45926363      -0.41714512
O        3.53620888       7.42752969       9.45961658      -0.71089989      -0.43434603       0.12529866
O        5.30615326       5.45219856      10.45064113      -1.20451701       4.63903262      -0.33650245
O        3.26776737      10.76053209       2.49840456      -0.50172541      -2.23270467      -1.93744431
O        9.02113003       3.02822484       0.91279887      -1.87044675       2.20182578       0.46619902
O        6.12952098       4.45490755       5.18133963       0.56611471      -4.24983234       1.09231303
O        8.41070420       3.28788485       3.65528455      -2.78416788      -1.23390305       0.63040655
O        1.68351278       7.37950478       0.72907420       0.90582202      -0.31313418       0.43979685
O        2.03735324       1.42444324       9.28760487      -3.04919351      -0.81015191       2.40476371
O        8.59628247      10.75028641      10.22596418       5.80932420       0.18020349      -2.26897409
O       10.90644699       1.46218215       0.71687273       2.80902271       0.16657650       0.33497457
O        8.05617220      10.09550244       8.06968211      -1.20888906       1.62821097       0.06169057
O        3.13425210       4.57264178       4.44746738       0.15542722       0.33664960      -1.38175495
O        5.39870759       2.88513955       1.74472072       1.75496362      -2.04160771       0.25452960
O        1.17368402       8.37878967       8.52087640       1.70213562       0.09606128       2.17568838
O        0.19887271       4.12138118      10.53393045      -2.69088100      -1.55063309       3.18063414
O        3.22869635       5.24212982       7.08438265      -1.72004712       0.50379121      -0.63205137
O        1.93867863       2.11375675       2.55482755      -2.38538718       0.46145863      -1.31209550
O        5.12978113      10.72524002       0.29934050       0.41010841      -2.73330269      -0.68855821
O        7.77746345       5.65033585       0.64958471       1.17582516      -1.64907457      -0.07648651
O        9.93474563       7.29540384      10.77806910      -0.75240679      -2.01044874       0.37052779
O        7.28592246       1.82864172       8.67475774      -5.33596518      -0.34640928      -6.08217434
O        2.47062209       9.80027501       6.23900808       2.22744092      -2.25698625       2.33116925
O        4.38671762       7.83963652       1.31174755      -2.10217230      -0.60687794      -1.19753628
O        6.68330268       1.60118614       6.40642988      -1.61068055       5.86511487      -5.42973175
O        8.02167053       4.19731918       9.42149013      -0.27424971       1.49393931      -0.59543724
O        5.35872398       5.02909875       2.51013330      -2.26241192       1.47336988      -1.83261349
O        1.45688837       5.36922824       9.25323927       0.75596761       3.69102801      -1.38564591
O        6.89586713       1.00181338       0.12904266      -3.02696688       3.53550130       0.04319352
O        2.86394043       7.21562634       3.75188929      -1.50039975      -1.04938671      -2.92859141
O        0.15808526      10.68489865       7.45011257      -0.58678292       2.15177044       1.79075853
O        5.31980114      10.48420089       3.55870668       2.53047638       0.08830861       0.71555719
O        3.58425145       0.23110036       7.75713760       0.90972680       0.50681396       0.96334176
O        5.11934984       9.94110194       8.78323362       3.78047292       0.31551659      -0.10565771
O        3.15290874      10.05890514      10.16862872      -1.85373388      -0.99915825       0.68805403
O       10.21365241       7.09039608       3.30612918       2.69909910      -1.98419324      -1.37774526
O        8.50069583       8.22731686       3.44468488      -4.56856189       4.18822082       1.20856113
O       11.03265415       4.51569197       2.45449260      -0.33446160      -1.09941809      -0.81081587
O        5.03778650       4.06721021       7.80652972       2.68330313       0.33764537       1.58385884
O        1.64747074       0.09008749       4.75847852      -1.14891843       1.03607424      -1.86011328
O        0.26470054      10.10374957       0.23837003       2.75813385      -0.31198333      -1.86481760
O        8.53528324       7.90412369       7.21955547       1.64210235       1.86251288      -0.02419946
O       10.07867752       1.82446523       9.44402980       2.48367796       0.79449187      -1.85242030
O        4.75880641       1.78873509       3.87387343       0.91243663       1.11969021      -0.08245386
O        6.87991237       9.90068471       5.68981773      -2.63768401      -2.32051248       3.49857599
O        8.58477066       0.26985182       5.57018992       0.69940823      -0.22089351      -0.03514702
O        8.04414589       5.81023950       3.13045093      -0.80228763      -3.28651070      -1.79805890
O        0.37462516       5.08414853       4.95232669      -0.75004206      -0.89109988       1.09186226
O        5.40580532       6.66289196       3.99630186      -2.03926726       2.37158020       2.42363480
O        2.99366109       3.83963112      10.28863829       0.13734916      -2.26232841       0.47328658
O        6.84696707       7.87266845       9.53352726       0.09924292      -1.52637264       2.24286973
O        3.39336951       1.27452602       0.51210233       0.36552790       1.25402746      -1.14732528
O        2.52811583       2.20107417       5.48444165      -1.00876361       2.55910915       3.17731728
O        6.94090016       8.25507723       1.21100763      -0.78170566       0.98184278      -2.07418564
O        9.54938973      10.85869776       3.27739659       0.69726470       2.51922015      -1.40492052
O        7.32186286       6.10999419       6.54420239      -4.73397701      -1.72902004       1.76480491
O        2.62974234       4.34528250       1.60673961      -0.30356958       3.25614968      -0.83748767
O        0.30515099       3.33902205       6.83284058      -0.95647811      -0.56002653       2.28387673
O        7.38395073      10.98376297       2.01073138      -1.45168014      -0.57849679      -0.26804142
O       10.60819501       8.94449648       5.23215539      -1.20596581       1.12342587      -2.00578117
O       10.40342062       1.72316516       4.73185888       1.10170165       4.07169005      -1.35854953
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.46935434 stress="0.03147393083592798 -0.006530115203388693 -0.006308992066650434 -0.006530115203388693 0.022343112972229934 -0.014584546651499861 -0.006308992066650434 -0.014584546651499861 0.0057682225417728435" free_energy=-2691.46935434 pbc="T T T" config_type=melt 
Hf      10.45598267       8.55509172       4.04283016      -6.28171697       5.26771007      -5.76250246
Hf       8.36752933       0.20589902       2.37167302      -5.23593343      -0.81796848       0.32868977
Hf       7.50089644       2.83566368      11.02196951      -2.68937124       0.41789460       0.17451545
Hf       8.02622989      10.50927371      10.29811556      -3.35705785       1.75831763      -3.39543746
Hf       5.26304826       1.18370578       1.11790804       1.63788517       1.38863107      -1.15816482
Hf       8.07296413       4.65630086       7.62586658      -1.24169539       0.93572647      -0.47408669
Hf       1.59557580       8.86848351       1.33473196       1.03142885      -0.39811625       2.12192071
Hf       4.83390792       8.67716293       8.64398005       1.03466791       0.71281633       1.47403084
Hf       5.96088114       5.19118178       2.61842480       3.71963889      -2.36544836      -4.23833858
Hf      10.42659563       3.22039568       9.61195343       2.07416242       2.13690724      -1.49975387
Hf       5.47459661       8.62562520       1.05127559       5.53578702      -3.52067382       6.01008000
Hf       0.28981924       0.48177838       5.52778390      -5.06401047       1.73865181      -5.16055452
Hf       1.01562120       6.05715045       4.64818425      -0.64340360      -2.31801670      -1.29719434
Hf      10.39481206       7.66608477       7.23163742      -5.61336010       1.75632033       1.28663305
Hf       0.70912854       1.50058306       2.13993698       0.79023297       1.22710093      -1.01165852
Hf       9.49329974       4.47450021       1.75459474      -0.36127997       5.50793610       1.41351269
Hf       9.74418180       3.62532903       4.79058998       6.52529640      -9.75566561      -3.14491670
Hf       8.06224005       6.97369795      10.66200265      -0.41336570       2.61391236      -0.73695371
Hf       3.64425635      10.55951443       3.98607773      -2.15693302       1.48866940      -1.84849178
Hf       4.63156559       5.47566070       5.64118425       1.49435900      -0.05891494       0.95217724
Hf       3.01279312       3.19322856       3.35667270      -0.78218744       2.01952492      -1.02577343
Hf       3.13683312       5.33265250       0.71195715       2.14579974       0.81679259       1.46597408
Hf       1.91479752       3.37466322       7.03605750       1.10810483       1.33479274       1.52080840
Hf      11.03932147      10.85906330       9.49937448      -0.17868617       1.47869347       2.29582408
Hf       2.73898418       8.40429968       6.33525095      -0.51975077       0.99874242      -5.04812279
Hf      11.03847231       6.74829557      10.26692157       2.20485114       0.28981285       2.58000500
Hf       5.84012804       2.04844175       5.04036075       1.62376311      -2.19804603      -0.22304628
Hf       8.01313972       0.14332387       6.58516622       6.73488985       4.48094923       1.16968957
Hf       5.08956560       5.29412907       8.96990853      -3.17366900      -0.36676759      -0.30340332
Hf       6.52314222       8.55336663       4.72052346      -0.29494741       0.65610680      -1.98360769
Hf       5.10869752       1.88939247       9.00880383       1.56048806      -0.60021541       0.65556004
Hf       2.97677308       0.39740642       7.42597599       1.01106353      -0.00843065       0.37837207
O        6.95827789      10.04831847       5.93099693      -3.76148740      -5.26254636      -1.52353930
O        0.71689117       7.58700171       2.78715771      -0.81912078       1.16794644       1.29341827
O        8.81393067       3.15678455       8.58632514       0.77788793      -0.36977867      -0.99928331
O        2.79362777       6.72208902       5.49584927      -0.02389995      -4.19589723      -0.89827151
O        0.85801267       7.32495405       8.09543693       0.43030282      -0.61660394       0.81749384
O        3.53141627       4.79317545      10.14470162       2.96292921      -0.69875621      -0.21889713
O        3.82825660       2.02424874      10.43093173       3.71004812      -2.56420222       0.88382788
O        7.57106693       1.84542965       1.60769585       0.01149806      -1.17649027       0.36682220
O        5.88147497       3.79184780       4.04333332      -0.37216933      -2.67276694       2.29066823
O        7.91045690       4.14057697       2.75949920       0.41181686       0.07980046      -0.91956709
O        1.38004145       5.72700394       0.14077884      -2.68630585       2.59590019      -0.89195553
O        1.36191396      10.67436673       1.63189607      -0.89921105       1.37639102       0.51191797
O        9.29773503      10.94091777       0.35531263       2.56277763       0.45625673       3.37915395
O        2.51653004       1.38771921       3.82464925      -1.33888274      -0.76996129      -0.47200525
O        9.06110875      10.86936941       8.66511486       2.03307034       0.47621244      -1.92982389
O        3.84464067       3.77690736       5.32901005      -2.81742297      -1.65474087      -1.49479602
O        5.79142858       3.55831070       0.77750808       0.33473072      -2.17773811       1.31204834
O        8.93829623       8.30739525       8.92148364       4.21576068      -0.66372530       0.86104508
O       10.86239996       3.28464827       1.47498197       2.41175104      -3.46916849       2.53264696
O        3.60861685       4.49872743       7.78087187       1.72730658       2.86576980      -1.87170673
O        1.29611012       1.43288552       6.66505213       4.91207722       1.91544628       3.50852885
O        7.42443206       1.30533436       9.86858879      -2.19296843      -1.56940523       0.91477968
O        7.14000668       6.21515007       1.05887471      -0.03932186       0.14631625      -0.06263234
O       10.09284066       6.90850779       1.12593313      -1.00930547      -1.08490317      -4.56799358
O        9.16557575       3.63675720      11.09328939       0.01147562       1.54583264       0.58277339
O        3.04252772       9.29322643       7.87496490       1.68607757       2.13426145       2.81474740
O        4.56349362       9.53465022      11.09086165      -6.34732004       3.95233234      -5.71044032
O        6.19965282       4.98557688       6.72541879      -0.41538364       0.11546513       1.71024652
O        9.02284168       6.33684175       7.36329543       2.03351925      -0.21868684      -1.33852101
O        4.16571299       4.59613857       2.35159852      -3.70618680      -2.22903219       0.56335962
O        9.97383998       5.30280450       9.70556585       0.07775078       2.21461016      -0.31938199
O        6.48469122      10.70316842       1.08697907       0.57089784       3.06046070      -1.22733355
O        3.03961814       8.83831617       2.74039027       0.02337004       2.50785359      -1.81090405
O        1.71139144       0.12871732       8.88574983      -1.35048561      -0.11135446      -0.56800818
O        8.59179642       4.19903572       5.83876772      -8.20847654       3.02202072       6.96878218
O        6.64138150       1.36074402       6.96526888      -1.88903840       3.99988064      -2.08489459
O        4.53493785       9.20375274       4.82016752      -0.05138996      -1.65627761       2.82428414
O        5.38021279      11.04361226       8.52614841      -2.63343751      -1.22561404       0.69070981
O        0.48457599       7.92783419       5.29308209       0.35875828      -2.40245305       6.03894433
O        9.87708050       5.12142626       3.79654589       3.31606625       5.69109136      -2.48160158
O       10.97184308       1.80570607       3.99854822       1.42288706      -0.76936329      -3.83714865
O        6.99508467       6.86855051       9.12752017      -2.49834961      -3.79578014      -0.24352112
O        1.78971498       9.81082048       5.07465582       1.92212126       1.74462918       1.61550721
O        0.57963670       9.24373823      10.36183210       0.09291687      -1.88121696       1.72072693
O        8.44998471       8.48866375       4.46583656       2.73557555      -2.29544900       0.03771883
O       10.98691292       1.66745738      10.45063358       0.52770676      -4.04163083      -0.14352885
O        5.17981437       0.81035674       2.98018660      -2.42823163       0.72729703       2.10983102
O        3.98358601       0.79047596       5.69652237       1.86506224      -1.16405096      -1.61960426
O        7.61917915       0.93997587       4.39808448      -1.06135396       1.06088913       0.16259372
O        4.45562220       6.90976892       1.37800913      -0.84590045      -1.23994039      -1.78823789
O        0.15455500       4.03679873       6.02403388       3.77620738       2.93620029      -0.42476083
O        5.39416200       6.38010281       3.94332305       0.34928631       2.87396789       4.09342659
O        6.43941283       3.56450063       9.52686905      -3.07430998       3.11526122      -3.99341663
O        4.12699241       7.03268508       9.29746590       0.83352163       1.06768876       0.55067235
O        2.31774208       2.45429656       1.51076543       0.19014702       1.15243797       2.28784903
O        3.61475679       2.17674854       7.78402948      -0.61122552      -0.99655001      -0.22792055
O        6.50486490       9.35476004       2.86892499      -0.44919590      -1.92893134       2.49661692
O        9.85828824      10.34155401       2.90452850       2.98655492      -1.71966688       1.60853608
O        5.12462030       7.70939004       7.03183903      -0.91322460      -0.05852185      -2.17456941
O        1.46744539       4.80906324       3.42050809       3.06704339      -2.54779116      -0.99576302
O        1.17852851       3.66228887       8.68749903      -1.98137773      -0.38453834       0.40929665
O        7.02397044       8.95224411      10.69260951      -0.87770266      -5.66251259       1.15434007
O        9.95579513      10.34089034       5.82677507       0.22323382      -2.93507340       0.70616439
O       10.04261493       1.87943215       6.06189797      -1.49450105      -2.40884571       1.50476369
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.32204168 stress="0.027763856370459906 0.0037067451945682517 -0.0012971484248486174 0.0037067451945682517 0.0567506241256969 0.0021334052348693467 -0.0012971484248486174 0.0021334052348693467 0.03630359141113739" free_energy=-2698.32204168 pbc="T T T" config_type=melt 
Hf       1.76848009       8.01682060       3.96095770       2.50831764       3.77513149       3.12285998
Hf       8.51871135      10.87173739       4.15538267      -0.37604381      -0.30212438       1.44553381
Hf       8.99419883       2.78291369       2.12542507      -3.13303323      -0.11085463       1.90160365
Hf       6.99640945       0.08868173       1.07260211       0.86768956       2.27381024      -3.33205203
Hf       4.95195304       9.80723990       3.03636811      -4.66820521      -1.05698998       1.70714619
Hf       7.02257058       4.38883413       5.43137331      -1.57821013       0.27742689       1.31752311
Hf      10.30099115       8.77339392       1.51780296      -2.41073391      -0.79508504       1.18391192
Hf       8.91809255       5.86628806       0.54940405      -2.12796029       1.66614759      -0.16904221
Hf       6.45739247       8.16457577       1.25892791       3.44430008      -1.12936099       0.44642647
Hf       7.26191361       2.34675892       8.98031571      -3.12691684      -1.34723589      -0.93397354
Hf       6.42537298       8.03393365       5.42421893       2.61963877       2.59167605      -1.84082586
Hf      10.27433819       0.72144220      10.01076849      -5.49194921       5.95447943      -2.32611120
Hf      11.08340548       5.46055120       3.19605961       0.96570092       1.97632088       0.53226682
Hf       7.40947862      10.60977748       6.99704724      -1.68969800       2.86324981       1.95052716
Hf       1.58605076       0.18599913       3.90943029      -3.67764863      -3.62198960       2.12296441
Hf       0.26684072       3.36369657       0.19715828       2.69052227       1.01347271       1.87339673
Hf      10.98249084       2.53046415       5.65024643      -1.51273965      -1.34954505      -1.97308491
Hf       9.74224967       6.52163017       6.51046836      -0.63466863       0.44323145       0.28877578
Hf       3.82885806       2.52242051       4.45248159       2.96302543       2.40937510       0.53002791
Hf       4.11139597       6.11594342       4.97149838       6.47544154      -2.80265692      -5.86738960
Hf       2.94011303       4.00457953       1.21457632       1.14643517       0.72415025       2.71870992
Hf       2.67837804       7.79568846       0.48412559       1.93045497      -1.43354748       1.06462908
Hf       2.56290262       6.13205402       8.20713773      -0.80314217      -1.16659717       0.26236866
Hf       0.78468845       9.98344842       7.19759672      -4.35400744      -4.94057016       0.92890022
Hf       5.34983496       8.57085744       8.93177341       2.60282869      -0.94514772      -0.42651082
Hf       5.50826666       5.65684300       9.79631922      -2.87062689      -1.29741059       0.41792611
Hf       6.04534085       4.20580456       1.87720989      -5.67226355       3.42928379       2.58749128
Hf       4.02270623       0.00345640       7.26515375       2.69140296      -0.24457545      -1.37119133
Hf       2.48455398       2.60848824       7.90251578       3.97448825       2.13229144       4.68596946
Hf       9.12064736       8.63667272       8.96256521      -1.49390540      -1.96405904      -0.27156061
Hf       2.30836434       0.29633084      10.81918589       0.23918685       2.28083187      -2.25396573
Hf      10.20950702       4.13571282       8.67578851       1.93854264       1.00610943      -6.26144607
O        1.08501329       4.02993970       2.37338422       0.96970381      -0.34871104       0.15102332
O        0.81530331       7.66836467       0.89965860      -3.13734797       1.86662055      -0.60863282
O        7.31014668       3.98624012       3.26172550       0.90127479      -0.04508492       4.24511721
O        1.63624906       8.64872690       8.11604703       1.02058266      -0.96897847      -0.56354623
O        3.59450868       6.91713090      10.04125361      -0.84745339       1.68244950      -1.17068233
O        7.85645477       1.34467163      10.75130240      -1.31631251      -0.51360140       1.19082790
O        1.67835318       6.59477223       2.86045471      -0.80808811      -3.92306568      -1.70205407
O       10.44511609       0.65765812       5.03400066       1.31919595       2.40019492       0.75956872
O        4.26579724       5.00979755       3.18975428      -2.16480712       1.65782961      -0.62605831
O        2.39308973       9.41746159       2.65500399      -0.96402700       0.87343937       1.54534147
O        9.66055804       4.45676149      10.35375448      -0.09573736       0.79200576       6.36946925
O        9.47518759      10.23945044      10.19022815      -0.99122233      -4.32141779       0.16123674
O        0.72532245      10.89185654       9.70974134       3.72470693      -0.65283513      -0.45863095
O        4.14123908      10.02506692       8.72097614      -0.56007439      -2.47162257       3.42770227
O        7.45744211       0.86580128       5.64724144       1.59988108      -0.76667358      -4.18089042
O        5.93324262       6.24914790       5.82917926      -2.40635646      -1.01605739      -0.59271013
O        9.42177259       3.17746851       4.04348416       3.55250803      -0.12619686       0.94170260
O        0.71519995       2.45730077       7.53586984      -4.10530714       0.02743348      -5.42089401
O       10.40572762       1.61368651       0.68415069       0.50554500       2.28215856       1.23558446
O        2.78380650       5.59961162       5.95640431      -5.57748646      -0.85026257       5.76188627
O        1.77826648       2.32466987       4.68228127      -2.59898157      -0.09836226       0.13253555
O        6.65619087       9.97973744      10.80340551      -2.25585481      -1.85515547      -0.77174851
O        7.36251791       8.52657183       7.98655896      -1.18223950       0.63717026       3.09461471
O        8.82186757       7.94780994      10.83641489       2.48496982      -3.05550480       2.54020341
O        6.08400945       3.83383651       9.99971375       2.30603102      -0.78648811      -1.77335373
O        5.30523868       9.47245839       6.53494260      -0.22153175       0.23392490       1.04915839
O        4.55170312       8.47531356       1.12849716      -0.16061334       0.15473447       2.22752434
O        3.07173127       1.14216381       9.17325940       0.10106808       0.35307981      -0.98369847
O       10.03970202       4.60187487       6.75435543      -0.37265544      -3.51990011      -2.73656489
O        7.16775882       6.18309048       1.46235076       1.15294194      -0.62381675      -1.05465107
O        3.24682472       4.50405275       8.94711472      -0.58565638      -1.65100441      -2.82047893
O        4.41535325       4.91610382       0.27773807       1.67821851      -0.14895229       2.02272086
O        5.06870259       4.03570877       5.32347657      -0.85285015      -1.82971088      -0.70097533
O        2.03410122      11.08942891       6.56307407       4.64859208       3.76120588      -0.04990838
O        1.18657793       9.54077583       5.10212284      -0.79834942       1.12441076      -0.15259334
O        3.78684181       1.90320507       6.57746758      -0.06444544       1.06089218      -0.55385892
O        9.17426962       2.35860473       8.94579172       2.69332018       2.42132148      -0.07908661
O        8.82956876       0.45160504       7.76346215       2.84355220      -2.25167576       1.69885421
O        9.88288789       7.14602733       2.66849846       0.39014246      -0.19210486      -3.00290223
O        8.11812266       9.24543000       5.90258901       0.91854468      -1.53323843      -4.97045156
O        5.03175730       0.22465507       1.87761409       2.08374236      -1.32762500      -0.43678543
O        5.00457007       6.46926905       8.00063758      -0.43232780       2.47856339       2.40768802
O       10.39716960      10.08864496       3.06373939       0.90166599      -1.26250439      -1.64784351
O       10.15197452       8.45656706       7.13351630       0.50195320       0.51290351       2.33766025
O        0.01393778       6.59012201       5.00279856       0.63521401      -0.71554391      -1.17555781
O        8.04603370       9.63261218       1.69222686      -0.11842919      -2.03680555       1.59875502
O        3.36594581       0.45576665       4.11467309       3.34264615       0.08288391      -0.05107425
O        8.05121530       6.22512706       5.49668243       2.76120836       0.26573914       0.32359032
O        8.48878371       0.77491717       2.42357596      -0.73453322       2.65475503       1.51522203
O        6.22588092       7.81566677       3.37233623      -0.42877445      -0.15480782      -1.47771811
O        1.94870316       4.93628195       0.00369154      -3.43493058      -0.76634171      -0.03319058
O        6.35152505       7.44854542      10.61609403      -2.29520653      -2.64140110      -5.10497054
O        4.99042237       2.83539744       2.88842534      -1.63253812      -2.63590578      -0.48555977
O        3.96428903       8.02960099       4.54256208      -2.36736638       0.91060378      -0.40306692
O        6.83358567       3.43684484       7.22136942       2.17625665       0.37441146      -0.28507801
O        0.83842567       2.52911638       9.67637352      -1.19469379       1.29028512       2.17945160
O       10.06535165       4.55252996       1.63465826      -1.47645153       0.46190478      -0.24291450
O        6.17236585       0.58866890       8.16964562      -1.83625353       1.31076795       0.35267638
O        9.14422035       6.14952661       8.63820976       0.28080724       1.16975488      -1.10052642
O        7.50892075       3.68527716       1.05848706       6.85950321      -2.84197016      -4.20585343
O        2.16706989       2.10838467       0.96514056       0.13529437      -1.23301425      -1.20220303
O        6.43647926       9.90612744       4.16209487       1.06443256       3.25458171      -0.31457742
O        0.64355340       5.44452857       8.26177954       3.03564787       0.66512290       0.73446253
O        2.54109159       9.57089974       0.01620557      -0.00647075       2.09595380      -0.92509160
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.76332381 stress="0.05084891543937327 0.008403131043865497 -0.012767699468605304 0.008403131043865497 0.039496388343504156 0.011071778566549409 -0.012767699468605304 0.011071778566549409 0.0242617764392234" free_energy=-2692.76332381 pbc="T T T" config_type=melt 
Hf       1.06921113       8.59915051       4.25462520      -1.96410870      -0.24083761      -0.27207645
Hf       8.37956341      11.03268403       4.10837398       0.66407407       1.00442700      -1.68911475
Hf       9.60256613       1.94836838       1.58879085       1.38066193       4.45714343       1.36985187
Hf       6.72960594       0.22807437       0.23864627      -1.84965091       1.64906114       0.55500126
Hf       3.69140478       9.61256989       2.30709043      -0.22474852      -0.58916684       1.35659400
Hf       6.85416888       4.85248891       6.58284711       0.56160520      -4.27305531      -3.80485916
Hf       9.99286005       9.01020980       1.93754856      -0.11745515       3.92730239      -0.37428100
Hf       7.41438231       4.43877951       0.27803297      -1.85274914       3.00962943      -1.29762506
Hf       6.36768508       8.00377597       1.92272064       4.08959117       0.89983070      -4.82743054
Hf       5.70166832       1.98261613       8.22939550      -0.84903240       0.18961227       1.60496124
Hf       7.83631685       7.45047156       4.73589164       1.37066714       2.93803922      -0.86891495
Hf      11.08649711       1.15894563       9.74322523       2.02753524       0.05167964      -0.93331667
Hf       1.52676196       4.10235499       4.51431443       1.20182611       3.63399949      -1.77444824
Hf       8.93767144      10.75721209       7.18644345       1.33133828      -1.30808976      -3.25941336
Hf       1.06248939       0.74626133       3.10056916      -1.50644126      -1.12703720       0.45441458
Hf       0.97242523       4.31569119       0.64858416      -2.08877977       3.06666001      -0.89675890
Hf       9.51376833       3.00352700       5.31261899       2.80906117       0.08368001      -1.14287381
Hf       9.09268417       7.47295547       7.66458172       7.18707396      -0.04704169      -7.47462279
Hf       3.72129377       1.40201098       4.81423662       2.71231191       2.33739098      -1.13711048
Hf       4.48952762       6.26233871       3.51008030      -0.32800455      -1.24430297       0.46351735
Hf       3.67420365       3.04016773       1.79511673       0.20997154       2.78521391       0.72375761
Hf       1.54559210       7.97395263       0.07766942       1.04748706      -0.30088815      -3.54147058
Hf       1.48025698       7.02860944       7.22936141      -1.56193192      -3.97766859       3.93267777
Hf       1.56560961      10.67270862       6.95102732      -1.50061255       3.17363589      -0.89115740
Hf       6.10436896       7.57305849       8.96490409      -2.72192916      -2.13623640       0.38727022
Hf       3.57680051       5.34377888       9.44912509      -1.17872788      -0.01279641       0.68586453
Hf       6.84214469       3.28897893       3.08634437      -3.74710332      -0.50088246       3.39827269
Hf       5.57330010      10.01476849       7.27374187      -2.97272147      -1.85850357      -2.87598992
Hf       2.30278232       2.98853936       7.51927051       1.50935762       0.42185614      -0.78741096
Hf       8.81914381       9.26825224      10.19454659       2.91920347      -1.82181604      -1.54655873
Hf       3.26780591      10.96771035      10.73218359      -0.12493442       3.36599380      -4.19195816
Hf      10.12744296       4.20621042       8.60178319       2.63451403       1.20654116       3.82717972
O        2.26444461       5.88524393       5.19464284      -1.24246206       1.00015615      -1.40647214
O       10.83924494       8.84142935      11.03214288      -0.68895255      -1.94848694       2.61592356
O        7.66762392       3.10762591       4.83458658       2.59366982       2.52590250      -0.67196186
O        1.52282561       7.71973824       9.10661717       0.54474482      -0.40900143       0.51584879
O        2.25760767       5.98128453       0.28177249      -0.42438686       1.73398872      -2.74858102
O        6.69309740       1.74828775       9.94544560       0.78517563      -1.24781182       0.11390153
O        1.61240527       9.58414786       1.68632306       3.06621631       0.00526608       0.19595818
O       10.04236246       1.66303442       3.72634063       2.42656907       0.06152327      -2.91346670
O        4.83682216       4.63872397       2.62515110      -1.32238305      -0.03671174       0.37854214
O        3.30285062       0.25960747       3.18699632      -0.91588821      -1.78444183      -1.22485061
O       10.88549101       4.84543117      10.18606155       0.12708877       2.50129741       0.64081476
O        9.83018510      10.84756982      10.21971727      -1.94290702       0.47431863      -1.67089893
O        1.75345746       0.30563716       9.30847921       1.13287080      -1.65502374       0.45014838
O        4.38661887       0.58296759       9.34560055       1.37331850      -1.58907782      -2.06393058
O        9.52121550       0.78573121       5.65320600      -2.95103946      -1.33906670       2.07326039
O        6.38979889       7.87557536       3.68794305      -5.92498451       0.40594656       2.38458229
O       10.69026496       4.42107511       4.39305527      -1.26215638      -1.75310017       2.07967794
O        0.58131281       3.16521639       6.86935779      -2.42217905       0.94159712      -1.62244829
O        0.23158408       0.86682205       1.30407023       0.93425053       0.46466013       0.26198534
O        1.40756034       8.61593622       6.28645329       0.05978971       5.56998781      -2.13280394
O        2.28093519       2.37744808       3.49928825      -0.76149932      -0.81912268      -1.04800641
O        6.76414993       9.75084513       9.90880598       0.75874221       0.56283053       1.16019260
O        6.77900451       8.43411458       7.27101490       0.80179967       0.48976942      -0.66349013
O        8.28765154       8.75518346       0.90249998      -1.11621424      -1.56025233      -1.43019579
O        8.25500425       4.85250546       9.61603962       0.54467283      -1.46693518      -1.09085484
O        4.48891227       8.43830129       8.50472404       1.32544662       2.04870692      -1.99643841
O        4.46012925       7.61246995       1.85634699      -0.80691484       0.30057831       1.32154160
O        3.97260024       3.06455600       8.69649723       1.10225763       2.57651261       0.59211437
O        9.08234708       3.90064135       7.04992763      -3.58026223      -0.24943004      -2.18560314
O        6.89692656       5.92229740       1.82186954       0.52898681       2.10155848      -1.56271136
O        2.47309437       5.45960619       7.60551706       3.18937636      -3.06367339       4.09472084
O        5.78993064       3.51318871       0.58878508      -1.62128633      -0.32730461       0.69998621
O        6.24647069       5.90725566       4.62834756      -0.40116510      -1.76296946       1.87162161
O        2.86882813       1.20560822       6.52434926      -2.54910901       0.64066568       5.05439441
O        1.26908506       0.11982908       4.99284867       1.66830116      -1.36023778       2.94858440
O        3.18427734       3.59054057       5.47595127      -0.85851252      -2.58713697       2.65772303
O        9.78359826       2.16998192      10.68564096      -1.21107275       2.20113417      -0.06560357
O       10.92298333       0.52657326       7.48817093       0.43390199      -1.59480774       1.96863707
O       11.04580408       7.79009322       2.75062284       1.05141028      -3.49062291       1.41538828
O        7.34693546      10.33055925       5.55737410       0.91181082      -0.35011797      -0.57899979
O        4.72583734       0.85849051       0.81532830      -1.14674822      -0.22182101      -0.67366637
O        5.82854270       5.74397092       7.74190592      -2.30612796       2.61493750       3.75554525
O       10.92872297      10.06666965       3.71665399      -2.25719859       0.45340691      -2.91229139
O       10.14878570       9.03606659       8.44088142      -3.12668784       0.75388157      -0.28615607
O        9.44146000       8.71723118       6.08884827      -1.75889840       1.01457587      -1.41895539
O        8.72249175       0.35482668       1.34518235      -3.35094604      -4.84307140      -2.27333979
O        4.37764099      10.73650270       5.65408370       1.74044427      -1.52107157       1.96151113
O        8.05647221       6.37174083       6.19377201       2.48972071      -1.02752683       2.53825196
O        7.68451048       1.52645695       2.94573026      -1.69520756      -1.19970081       1.01421706
O        8.08319459       9.09724020       3.14065673       4.04976005       0.94309605       1.61874916
O        2.20706361       4.63200022       2.31712040       1.23785271      -1.12872769       2.69543395
O        4.79074993       6.48323015      10.33342118       1.18025901      -0.68904512      -1.99040425
O        5.24834485       2.66581936       4.13725286      -2.44675637      -2.97108314      -1.77075856
O        2.79598042       8.08798920       3.86810336       3.35660661       1.55666697      -2.06317250
O        6.14710242       3.00572727       6.40114209      -1.38263631      -0.30430886       5.66953181
O        1.05871676       2.94953831       9.51670046      -0.85826525      -0.94302221      -3.16432658
O       10.64989704       4.02143788       1.77426327      -0.58459507      -2.33684838       0.17729411
O        6.74725337       0.33502698       7.41697955       1.78550026       2.59670469       2.95060206
O        8.19438034       7.41359113       9.13293113      -4.48298160       0.86389670       8.19877122
O        8.13027337       3.63179497       1.75843279       4.20280121      -1.46514440      -0.87141948
O        2.30776898       3.04757069       0.40178340       4.95641150      -3.87199625       0.83451833
O        5.68518973      10.14517713       1.99499443      -0.19260701      -2.80574488      -1.19597961
O       10.77717440       6.26832237       7.45111778      -1.24733490      -0.62561130       0.63962165
O        3.22303236       9.08058512      10.53281371      -0.58673883       0.18311674       2.97622119
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.57018187 stress="0.05434638003051306 0.01810285544269003 -0.022592495665007272 0.01810285544269003 0.0323052860203114 0.004599319565854447 -0.022592495665007272 0.004599319565854447 0.02102722346127996" free_energy=-2689.57018187 pbc="T T T" config_type=melt 
Hf       1.11995680       8.55515236       4.36356371       0.28093700      -0.53479116      -3.51424502
Hf       8.30449512      11.00744582       3.99777025       1.03579014       0.39333994       0.80193843
Hf       9.66066867       2.09034327       1.56613044       0.74668041      -4.03688904       0.58134740
Hf       6.68714850       0.24822129       0.24118798      -2.98232263       1.18974803      -1.72794462
Hf       3.70086450       9.68876948       2.29724573       1.42439760      -1.54957038       1.06731201
Hf       6.85498516       4.74567314       6.57376060      -1.83805359       1.10029989      -0.11357410
Hf      10.04536846       9.04668947       1.92919969      -1.49278485      -0.36283027      -1.09054116
Hf       7.40567190       4.48940277       0.25100391      -2.14079383       0.26963139       0.11265764
Hf       6.40189695       7.92039557       1.92412584       2.26617280       2.59802016      -2.77828832
Hf       5.73381355       2.03453907       8.24416866       3.22343008      -3.40893987       5.68868387
Hf       7.84077791       7.52480177       4.80764549      -2.56244101       1.70620101      -1.48337272
Hf       0.05405967       1.08652589       9.75074094      -0.11581433       0.63460277      -0.91180192
Hf       1.45819993       4.12512903       4.54144645       1.10688413       1.00685906      -0.25321791
Hf       8.89464285      10.79322025       7.25176046       1.42334793      -0.30792170      -3.48233705
Hf       1.07281126       0.75704283       3.21128962      -1.19166938       1.05049059       1.22655562
Hf       0.93883914       4.25347581       0.66642096      -0.09607671      -0.52221229       1.50546337
Hf       9.51513032       3.03785384       5.31844992       8.24081416      -2.26683661       0.77562783
Hf       9.12228481       7.43004651       7.59563792       2.52483387       0.47130260      -0.46550895
Hf       3.82734713       1.33484659       4.76043586      -0.32448159       3.24079836       3.28393410
Hf       4.45603240       6.24166774       3.51559168      -0.47766802       3.38947214       2.79123958
Hf       3.53873915       3.13731352       1.80894032       3.79147167      -1.18038412       1.45807689
Hf       1.52321648       7.98985452       0.17653397       2.21170255       0.43878027      -4.38484723
Hf       1.49136138       7.05559129       7.28436909       0.42068661      -1.84734027       1.06052215
Hf       1.50332270      10.68470249       7.00130292       0.33979926       6.31232168       1.06385694
Hf       6.19724640       7.54804165       8.89641137      -2.39902364      -2.15215509       2.99545219
Hf       3.58034754       5.25570950       9.41891310       2.17132984       2.60523965      -0.60813722
Hf       6.86436691       3.31531533       3.11538109      -2.43185670      -1.66535743      -0.92316888
Hf       5.55666789       9.97960171       7.18956163       2.23036158      -0.77843758       5.04887700
Hf       2.31144064       3.00339794       7.49476894      -0.31474297       0.94088764      -2.35420310
Hf       8.74632587       9.19140155      10.11161060       1.93152172       1.19142706       3.26765833
Hf       3.29849263      11.02965149      10.76871901       1.13771850       1.52156344      -6.26648065
Hf      10.06178262       4.21371969       8.60390348       1.18039558      -0.10696694       3.14859933
O        1.94567095       5.95658381       5.10829322      -0.15920382       2.00547748      -0.38947982
O       10.83965181       8.72857482      11.07186212      -1.19967707      -0.74615990       2.43860413
O        7.83447080       3.16444743       4.70085160      -3.44914868       2.43750587      -0.03649316
O        1.65562423       7.65710855       9.08411193      -0.87001972      -0.50689651      -1.21161222
O        2.03569191       6.06648710       0.04842356       1.75145383      -1.87209990       0.02322113
O        6.79428450       1.72868542       9.93475662       0.89118273       0.10113646       0.55444465
O        1.81566962       9.57764182       1.42836204       1.49597836       0.63056416       2.42352120
O       10.03291518       1.92687214       3.64339908       1.68615768      -3.07472157      -0.56167285
O        4.67057774       4.74359984       2.60857421       1.23068322      -1.22115160      -0.68758288
O        3.15925139       0.43856319       3.19210216       0.68016048      -4.22434253      -2.37294263
O       11.06924400       5.01041945      10.44974487      -3.00836963       0.13879967      -3.23570966
O       10.01315114      10.80676305      10.05615929      -1.72405139      -0.02180639      -0.61752722
O        1.75990996       0.23432372       9.28706261       1.47154719      -0.95740410       0.37606090
O        4.58954867       0.60769453       9.29321588      -1.81034683      -3.03547904       0.01576978
O        9.63707835       0.80197511       5.81490638      -4.71265040      -0.94900274      -0.95673574
O        6.13857439       7.95468975       3.80744824      -1.24195811      -1.17420954       1.56599390
O       10.67335763       4.27315577       4.36701888      -1.22773195       0.70398893       1.21853128
O        0.37031550       3.02588651       6.61881495       1.09075130       1.35856105      -0.02887585
O        0.25941476       0.80993344       1.48252311      -0.18913508       0.63108318      -2.40177206
O        1.57460571       9.00763933       6.13224373      -0.40567828      -4.14942291       2.05762724
O        2.46625911       2.45996655       3.68949253      -3.02933889      -1.20988991      -4.12551255
O        6.82882582       9.71575844      10.12514040      -0.34500480       1.23686078      -0.92795722
O        6.79975400       8.46854160       7.40386906       4.97902456       1.12326360      -5.37522494
O        8.11415166       8.25558972       0.58964413       1.13420436       1.10406628       3.40903618
O        8.20520571       4.69619727       9.51060061       1.58279892      -0.65016300      -0.24961798
O        4.55095604       8.30037538       8.33319583      -0.57876828       3.47451474      -2.35385007
O        4.18166343       7.68352937       2.02838880       2.73351808      -0.92065256      -0.71151619
O        4.29530613       3.03532180       8.63129086      -7.40396473       6.89976099       1.14989621
O        9.08213038       4.12349469       6.95673374      -2.52026646      -0.14265936       0.99580347
O        7.34255615       6.21604933       1.81458409      -1.38054254      -2.45460515      -0.85311162
O        2.49571213       5.34106512       7.58932337       1.58147044      -0.45864447       3.40929540
O        5.66719975       3.44495456       0.78170590       1.50013425       1.75686676       0.39970892
O        6.43133787       5.77323723       4.60560718      -0.79625220      -1.42429980       0.91895322
O        2.60088689       1.36840923       6.51629574       0.80324034      -2.49763627       2.09695208
O        1.34280259       0.13928811       5.02569289       0.28328294      -1.96368928       1.46031539
O        3.11969809       3.38733365       5.41671167       0.85961658       1.33290156       3.87727939
O        9.68230398       2.29071558      10.47644660       2.12006272       1.31307859      -0.59314607
O       10.89319454       0.36295130       7.50517290       0.48084718      -1.02666125       2.96229200
O       10.70643566       7.53753994       2.76196360       1.61084944       0.64012927       1.12128702
O        7.26354818      10.26315738       5.48519617       1.09738572       0.32587267      -0.51186200
O        4.69382673       0.88405683       0.74669762      -1.91787099      -1.10392444       0.70095390
O        5.69455948       5.80637468       7.97462063       1.04585852      -2.63745248      -2.31355070
O       10.92198289      10.15391687       3.51711128      -0.81780200      -1.88189010      -1.26420643
O        9.92911096       8.96526708       8.49464475      -0.30291207       1.46173635      -2.38274285
O        9.51501746       8.79343398       6.02588081      -1.89789406      -1.03716364      -0.32763916
O        8.35874028       0.28554312       1.06415627       1.87411035      -1.69925466      -0.27270276
O        4.43323304      10.62488120       6.05237560      -5.00697120       2.79702143      -5.73919335
O        8.00689826       6.29786747       6.34764513       2.36333870       2.65124988      -0.38258880
O        7.77754609       1.46137242       2.88608290      -2.63106226       0.36684517       1.68522872
O        8.09564375       9.00804253       3.21483044       3.03476328       0.73260999      -0.42616136
O        2.32484059       4.51491711       2.35638014      -2.64862246       0.72844186      -0.21967757
O        5.04480182       6.69412561      10.11035757      -4.01535777      -4.81595903       3.46094693
O        5.21866002       2.62037259       4.04141663       0.43250901      -1.64496029      -1.52094906
O        3.03170978       8.21330755       3.95415053      -2.55115799       2.17034313      -0.15549905
O        6.28048918       2.97878651       6.68379052       0.09555947       1.01128662      -0.87022662
O        1.26390435       3.01792374       9.10197040      -2.32765627       0.19057337       0.85174649
O       10.42843890       3.70671954       2.08463207       6.09858904       2.32535032      -3.70978849
O        6.60723883       0.58940265       7.38873113       3.46180350      -4.34578652      -0.53118768
O        8.22550113       7.51331639       9.35500041      -0.39917880      -3.16903608      -1.62363103
O        8.34212284       3.42277355       1.49345634      -5.43500356       3.23834164      -0.38393814
O        2.59249326       2.72754613       0.19091471      -1.47403071       1.65153112       1.22389683
O        5.70547282      10.10740245       1.98061125      -0.87400606      -2.22081465      -0.52274063
O       10.80959410       6.17213393       7.09180538      -0.62866867       1.31393043       2.57502306
O        3.15185964       9.03352133      10.49784609       0.18887536       2.04379339       2.35610312
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.3389691 stress="0.07226808824746521 0.0011304025826414058 0.010266695211035251 0.0011304025826414058 0.020453577024259123 -0.0213720968621439 0.010266695211035251 -0.0213720968621439 0.020436134115882364" free_energy=-2693.3389691 pbc="T T T" config_type=melt 
Hf       1.64904577       8.50681378       4.22658949       0.51731488      -2.21366596       0.70070983
Hf       8.43142748      11.08374448       3.55195772       0.65688232       1.14226440       3.05910812
Hf       9.19620827       2.97392148       2.24068268       1.48721755      -0.25934034      -2.42793817
Hf       6.63604584       0.88160976       0.40412550      -2.06067635      -4.53611418       0.98132638
Hf       3.90036955       9.51396559       2.21040993       1.06790616       1.55024557       2.12655581
Hf       6.85840757       4.84983414       6.73898158       1.01537522       5.65465847      -4.22805448
Hf      10.23333593       8.41907051       2.37690138      -1.00721711       0.14472296      -1.01440894
Hf       7.33763280       5.41613386       0.60662133      -3.29952494       0.21230505       2.16952093
Hf       7.01711451       8.59716740       1.81090899       1.66487431       2.30648697      -0.18903884
Hf       5.87480487       2.47964729       8.42215103      -1.60419600      -5.02740998       1.97382865
Hf       7.67544696       8.54059146       5.24272951      -0.45307027       1.74478289       3.11562307
Hf      10.06678228       1.05122472       9.44865070       2.83526497       0.23011949       2.30436714
Hf       1.24448042       3.94872235       4.60344312       1.12802622       5.32797983      -1.19966971
Hf       8.68623312      10.64624438       7.55224268       0.93706764       1.08759969      -4.29809809
Hf       0.77773178      10.62429684       0.83940879      -1.00608066       3.35560421       0.78516504
Hf       1.27252058       5.35422038       1.10348154       0.67092455      -7.53064535       4.34321094
Hf       9.30981910       2.38898100       5.34500825      -1.29246318      -1.59878817       1.13749912
Hf       9.92697112       6.82042541       7.49892477      -3.89301268      -0.71032082      -1.63287464
Hf       2.47637283       1.08358832       4.35256295       2.64580779       1.13992289      -0.12484962
Hf       5.26262784       6.45604381       3.10313985      -0.24308509      -0.13726210       3.20882212
Hf       3.62145999       2.30714019       1.70194250      -1.18572766       1.94159822       1.12251765
Hf       2.64558659       7.97421754      10.50586963      -3.25883367      -6.08282056      -4.49433158
Hf       2.56232714       6.27129282       7.25154753       1.02973531      -0.74836267       0.06234111
Hf       0.99570909       9.40699465       7.15492646      -1.31062593       4.04680196       0.77019529
Hf       6.02729401       8.20114396       8.40728057      -1.74922693      -4.02917554      -2.30803960
Hf       4.23005977       4.64898653       9.64756528       1.12511650       1.49038848       4.73082700
Hf       6.28631367       3.59096887       4.07781944      -0.40992212      -1.72253974      -3.01269064
Hf       5.61754972       0.36695562       6.73959104      -1.19243363      -2.89195696      -4.34293025
Hf       1.96427206       2.16127628       7.70941969       0.33633910       0.07897693       2.49760128
Hf       8.92329003       8.66293903      10.13091813       2.21928851       3.63547967       7.54859269
Hf       3.55435947      10.87387834       9.26961334      -1.90368911       4.04674739       2.68953399
Hf       9.29669394       3.97833610       9.31253430       2.71335200      -4.37223741      -4.72282200
O        2.28330518       4.68669168       6.29145406       0.53671175      -0.21470632      -1.73967608
O       10.78958591       9.05265225       0.24520319       0.21328130       0.93507996      -1.25945718
O        8.16854955       3.91517881       5.51209527      -3.55020884      -0.85237190      -0.46646164
O        1.85278507       8.87444484       8.93900721       1.71015559      -1.66344749       2.19851329
O        2.96877098       5.98307960       9.25992859      -0.26473794       2.99194251       0.75530267
O        5.66691740       4.46467372       0.12946852       2.19119129       0.97599526      -2.70639978
O        1.58149229       9.62516856       2.69161283       1.27354281      -2.19562280      -1.42448462
O        9.90070836       1.61309848       3.42939611       0.63909121      -0.78993742       0.42975722
O        5.82932810       5.33982054       4.97951769       0.31595225      -2.80754874       0.61699816
O        2.55440169       0.43776856       2.12330533       2.08324142       1.96725570       1.66092209
O        1.15703538       7.03625643       0.33078829       1.94518800       3.01421857      -1.54396170
O        8.06063903      10.63248665       1.82832282      -2.28865232      -0.43408835      -1.69897947
O        1.99617426       0.73211162      10.55242070       0.06262650      -2.54901419      -0.49009386
O        5.03508807       0.67544316      10.25911840       0.21391830      -1.06893209      -1.99398586
O        9.10603492      10.80809516       5.55288594      -1.23529893       2.42743186      -0.51993382
O        6.32212212       7.68542751       4.48791538      -3.57123654      -1.12544811      -3.32142729
O       10.48025232       3.72354168       4.66293764       0.16474156       0.84557662      -0.28742311
O        9.39955914       1.91168789       7.75866931       0.18563479      -1.76043222      -5.93350062
O       10.39275641       0.97333859       0.30071937       1.52304264      -1.07616008      -0.37941443
O        1.72258447       7.74804187       6.28688770       0.22788845       0.57135051      -0.45895912
O        2.08731472       2.79063555       3.37623259       0.42047260      -3.44789837      -0.07907533
O        7.41104843       9.50612600       0.01070797      -1.59892893      -3.35860094      -1.32269430
O        7.06573434       9.57103448       7.09876583      -0.89490884      -0.31110008       0.51713004
O        8.96188899       7.48017261       0.94709016      -2.15115966       1.30329416      -0.72942602
O        8.87256303       5.26670415      10.52526280      -0.88528041      -0.20071512       1.52984900
O        4.62162503       9.77381632       8.12467980       2.31256518      -2.32529050      -0.53277951
O        4.95703755       7.92818318       1.59388714       1.63786742      -0.60344496       0.27592012
O        3.95989805       1.44735590       8.12084597       3.16766845      -2.68817948      -1.02127751
O        8.76825231       4.96866399       7.30486834       3.37174984       0.77652784       5.88913215
O        7.20245642       6.43378194       2.49511244      -1.88961905       1.60193958      -3.65314001
O        3.35352486       3.37384794       8.57192375      -1.77775456       1.42964626       0.32270934
O        5.15455016       4.63122593       2.43618052       0.97614635       0.57914359       2.70521508
O        5.20509479       6.75970586       7.35064145      -0.70399468       2.10552959       0.67098303
O        2.19657556      10.98954048       7.76099764      -1.69628950       2.10225323      -1.75118082
O        1.03488264      10.04112399       5.24935507       1.62125451       2.17356964       1.04511651
O        1.37137313       2.42926828       5.81160526       1.12925911      -4.63512340       1.54070806
O        8.41042929       2.25708241       9.60462245      -1.24862232       3.88769600       2.11023400
O       10.65592858      10.47335985       8.17605781       0.73664879       0.63930805       0.37111412
O       11.01941092       7.65937613       4.00042781       0.58403392      -0.56582567      -0.84443387
O        6.21810886      10.41799573       4.43415239       2.60611520       0.02639848       1.94688907
O        5.23739408       2.12462178       0.89308792       1.05815262       0.07162592       0.14868076
O        5.60790406       4.32284857       8.14940130       1.06824602       1.84506956       0.94895048
O       10.47831386      10.28229364       2.45286371      -0.64971311       0.62630988       0.66441103
O        8.68731020      10.62615566       9.50296872       0.22040692      -0.90455497       0.96273595
O        9.66451349       8.87322192       6.59388786       1.87027281      -4.84029633       2.81034982
O        7.84912956       2.18833999       0.80668297       2.92045351       3.28577287       3.15166680
O        4.14197050       1.03531949       5.59297962      -3.02337257      -1.53062786      -0.90124566
O        7.67723115       6.94044364       6.41674298       1.80926440      -1.18538744       1.67144672
O        7.70472505       1.80690944       4.09097236      -1.16276910       0.67326096       0.23525898
O        8.51620852       8.62131309       3.52043661       1.08483049       1.24626008      -3.29369380
O        1.76764004       5.19654243       3.00008005      -0.73205683       1.72395871       0.03798379
O        5.80684863       6.73907499       9.83676368       0.37968528       1.61467588       0.77901414
O        4.55481775       2.28658052       3.44010963      -0.23781657       0.09059075       0.20985159
O        3.57345141       7.87781750       3.86462242      -0.29676338       1.06670030      -1.57380863
O        6.20310799       2.40533585       6.40356551      -0.40501528       0.26877729       2.16206296
O        0.22939493       2.79304985       9.01133220       0.26505425       0.03018282      -0.47804040
O       10.77845853       4.21626461       1.47767618      -1.44858615      -0.45870374      -0.43019871
O        6.84399596       0.75941692       8.42442416      -0.87251437      -0.11788974      -3.15365562
O        8.55130476       7.18429817       9.07714660       1.48210667      -0.12670171      -3.40614418
O        7.98593861       4.17487959       3.07261419      -0.99542976      -0.05198971      -1.96733638
O        2.86176561       4.16632923       0.64899558      -0.18313767      -0.03851464      -1.22534913
O        5.49010419      10.57490794       1.71357415      -0.84389182      -1.59671889      -0.00614073
O        0.80755990       5.89136199       7.86394704      -5.64885461       2.02916801       0.74312537
O        2.96292872       9.29560097       0.53886769       0.06744386       3.32271755       0.15014725
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.13074439 stress="0.04930120041981329 -0.01576089400642439 -0.004211335668242951 -0.01576089400642439 0.05964788658711154 -0.004520934493715963 -0.004211335668242951 -0.004520934493715963 0.04935996188766756" free_energy=-2689.13074439 pbc="T T T" config_type=melt 
Hf      10.81569039       8.35925488       3.71856935       0.08180673       1.21340869      -2.70918075
Hf       7.98957862      10.15050068       4.59660852      -1.57423271       1.90732423       0.81757857
Hf       8.00171877       2.07122345      10.52614306      -0.25942382      -2.20361720       0.29078668
Hf       6.61559725       9.80547627       0.68303540      -0.59397512       0.70948702       0.54412488
Hf       4.74311966      10.49906646       3.39821300       1.34638832      -1.59215880       2.70638125
Hf       6.93585707       3.39379604       7.38765904       3.35331688       3.51639171       4.49907773
Hf       2.11061459       9.14033054       0.49980434       2.30476488       0.92085956       3.25341998
Hf       5.04211672       6.94099602      10.94136718       0.25808484       3.40737302      -2.54879158
Hf       6.13585419       4.61951685       0.56323675       3.26225788      -5.24355237       3.68060458
Hf      10.32949394       3.16857849       7.21091270      -1.04494254       0.69932394       2.26469192
Hf       7.30385034       7.53046876       2.97773054      -1.69321305      -0.45482478       0.40021058
Hf      10.65811884       0.67362777       2.10845853      -1.83889655       1.76835162       2.03979431
Hf       0.81723977       5.54469546       2.57486917       3.19451899      -0.40022898      -0.95693926
Hf      10.49137348       9.69132818       7.04792686      -1.03715336      -2.63449260       1.29899399
Hf       1.07991399       3.23051285      10.69460773       0.17981121      -1.76339332       1.82778633
Hf       9.25656905       6.05159331       0.64407712      -1.84248608      -2.14194967      -1.99662696
Hf       9.92554982       3.96010354       3.88979798      -0.81170513      -5.14285283      -1.43935381
Hf       9.51790261       6.14723727       8.17687731      -5.73181235       1.19893238       1.05420949
Hf       1.89530150      10.07543583       4.92322710       3.86336578      -1.34916911       1.57581491
Hf       5.86421930       6.55417483       6.25499517       0.64885096      -2.54182920       2.23164447
Hf       2.95585087       2.38197890       2.79076484       2.95774524       2.81795077       2.82902850
Hf       3.62449808       6.27288984       3.24790913       2.86170919       1.64355106      -3.72687715
Hf       2.06199598       4.88360771       5.92195763       3.76433523      -2.90597948       0.54621592
Hf       0.14226001       0.21028011       9.77097771      -0.49116020       1.44959695      -3.40195364
Hf       3.88977499       9.22048880       8.64861261       1.08930858       0.24381938      -1.28700478
Hf       0.99728101       6.97106561       9.81130398       0.40175899      -2.11102392      -4.24959230
Hf       6.60486418       3.23190405       4.25276649       0.31927804       2.05543149      -0.69949034
Hf       5.73862616       0.77007291       6.54656082      -0.59124459      -4.49786355      -0.25792318
Hf       4.06674437       4.43782139       8.85638034       0.62368721      -0.00174334      -1.96398924
Hf       7.15660012       8.53629524       8.06446608       0.54570269      -1.66670380      -4.08328256
Hf       4.19453134       1.39079784      10.92504398       0.23599161      -0.40713435      -3.47977138
Hf       2.10463248       1.61747268       7.50849834       2.97257550      -0.11648391      -0.81213100
O        0.08080837       5.47986340       7.79569024       1.83575990      -0.25489816      -1.00109951
O        0.93081639       9.98539777       3.24550738      -0.01461901      -0.45740442      -0.31251905
O        9.38023562       3.57465833       5.70799231       0.36010822      -1.88910167       0.94591311
O        4.69428880       7.36505029       8.13927124       2.04918604       2.48951547       1.00146428
O        2.79759133       8.21152693      10.06182483      -3.34805076      -5.05872190      -0.19260412
O        4.32776037       5.10134365      10.99726867       1.24111892       0.05196623      -1.32551395
O        3.50020828       8.90155198       3.88019176      -1.24042210       2.86365372       2.93919120
O        8.07317861       3.85255146       0.28428976      -0.43210789       1.20718342      -0.63130215
O        7.21945195       4.75255939       5.67417530      -2.45507003      -2.41787807      -0.43610414
O        8.16665329       3.49078710       3.19640261      -1.62688510      -0.46858088       1.38525195
O        0.88526176       7.06016076       0.45878475       0.34394839       0.78337649       0.53600327
O        2.01600639       1.43418031       9.58031126      -4.27376903      -1.28226568      -1.55985243
O        7.16774416       0.09325287      10.36033372      -0.03899652      -1.28134780       3.57203179
O        9.03392419       1.40750791       1.14562365       1.57724867      -1.44267269      -1.21234439
O        8.64885064      10.01029276       6.45003738       1.30897235       1.09216085       1.13408490
O        2.78875373       3.48908711       4.37804775      -0.69723236       1.71271829       2.84266084
O        5.50693444       4.21404802       2.58767465       0.16131901      -0.88173838       0.71452574
O        0.05176166       9.31837901       8.88752268       1.18436300       0.23474145       1.94860589
O       10.86630754       4.57947560      10.79589247       0.66442202       1.84266106      -0.23393054
O        3.93527075       5.55819438       6.79986696      -0.62775712      -0.56108220      -2.23242894
O        1.60562443       1.83562249       1.70491050      -4.65291406      -1.04149209      -2.33294994
O        4.72021245       9.32421550       1.90047632       0.33056437       1.82563275      -3.89368538
O        7.01087460       6.20888350      10.88666372      -0.91119719       0.39016410      -0.78120057
O        9.81236785       7.06059917       9.95286111       0.95909885      -2.38021381       1.18072840
O        7.49365909       1.60526799       8.51052021      -0.06970870       3.11841277      -2.47174409
O        2.74923342       9.70169070       7.18837358      -1.63684646       0.63616804      -1.26530745
O        2.26984191       7.41250172       2.22289030       1.18935330      -0.86853255       0.51327136
O        5.59081956       2.71996756       6.31792642      -1.22507284      -0.88878982      -2.59253732
O        8.78265937       4.14571036       8.03694630       2.56057236       0.33894681       0.73401983
O        5.50559145       7.11557719       1.57580997      -0.53302294      -1.80780997       3.11349612
O        2.52129145       5.49883849       9.08928409      -3.02376399       1.27991592       1.71519769
O        5.81764513       2.50266091      10.92730333       0.81395640       1.01505775       0.73129474
O        2.15803270       5.98690587       4.27539525       0.24502119       2.56900917       0.61984451
O        0.09276959       0.34555590       7.75596721       0.13200675       2.17908912      -1.46451854
O        5.87099726      10.19943662       5.27699436      -1.26451374       2.43514700       0.61873970
O        4.54863837       1.23447166       8.74208585      -1.37016683       0.32536149       0.16535244
O        5.39527618      10.15191221       7.96474016       3.86126391      -0.61681351      -1.04809283
O        3.48940201      10.10587774      10.69089542      -0.00340001       3.97021969       0.42151159
O       10.22077247       6.86291217       2.08511102       3.28693175       0.09819710       2.21859529
O        9.06264968       8.05303069       3.96839132      -4.24279087       0.17364025       1.30045279
O       10.91240255       3.94026530       2.17958803       0.24525024       2.53970106      -0.47785748
O        6.20847320       4.69243831       8.68559122      -3.22880880      -2.75685352      -0.24285524
O        1.51916317       0.70514543       5.53211023       0.54107532      -0.10308520       1.28083734
O        0.71751462      10.75584522       0.34199354       0.82998376      -2.53448423       2.67681256
O        9.21908105       8.13356227       7.89798719      -0.72890743       1.41353439      -1.07666672
O       10.23974012       2.01115502       9.73063523       1.48428867      -0.33818089       0.42812598
O        4.17048295       1.18423327       4.43124681      -0.15245522      -1.39186445      -0.34460722
O        7.03251713       8.09684535       5.93106658      -0.29259472       1.88589901       2.66060980
O        7.27675709       1.06011185       5.14929926       0.17446333       1.64459224      -0.30540573
O        7.97977523       5.95277930       2.17021784      -0.11557859      -0.62441959      -0.45804860
O        0.38234369       4.88598091       4.82456393      -2.97874097       0.35944356      -1.79795866
O        6.00223285       6.56645760       4.37073453      -2.68954564       0.34414149      -3.46824917
O        3.04619349       2.97647929      10.89263128       0.43820372       1.28968775       0.02005696
O        5.79426252       8.69255755      10.46439808       0.97716052       0.43305991      -2.32134360
O        4.14358352       1.03784442       1.87249747       1.23616771      -0.70672239      -1.09058541
O        3.30595491       3.20487966       7.51546501       0.48414888      -1.10090866       1.13157465
O        7.94788059       8.70507880       1.48545658       1.10137185      -1.36132117      -2.54639195
O        9.65033746      10.49970580       3.30684217      -0.77067197      -1.72052008       0.97905738
O        7.42951558       6.40054507       7.64183189      -0.00605718       2.87304786       1.19394665
O        2.44870477       4.51388435       2.08281934       0.15085980       1.61848205       0.17078935
O        1.22721287       3.41289453       6.97897407      -4.27516400      -2.81493203       0.41541160
O        6.74206255       9.67482470       3.17199990      -0.73768295       0.62413558      -1.00412274
O        0.16293230       8.21845749       5.62347307       0.99959347       3.23742331      -0.17391313
O       10.47586035       1.87731574       3.54303782       0.14171907       1.77974804       0.73882512
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.40634598 stress="0.05332732939102441 0.0026371634220266364 -0.0016439324078295777 0.0026371634220266364 0.043022899688538514 -0.006949430952525357 -0.0016439324078295777 -0.006949430952525357 0.07612021310054058" free_energy=-2691.40634598 pbc="T T T" config_type=melt 
Hf      10.62965005       8.40751227       3.89178309       0.24751112      -0.36598668      -2.20416112
Hf       7.90488388      10.10098116       4.59632729      -2.16006040       4.36683073       0.02736674
Hf       8.01633998       2.02148578      10.49501693       0.95568567      -1.70057533      -0.00326541
Hf       6.67838255       9.86838541       0.60599765       0.15719506      -4.30791064       0.69574862
Hf       4.74134193      10.54773083       3.14154532       4.82655485       4.53195840      -2.57932261
Hf       7.05884087       3.48370847       7.56317991       4.48786205       2.58107310      -5.98472822
Hf       2.30236090       9.15915402       0.59043175      -0.20894499       0.13259521       2.39737697
Hf       5.05614024       6.82611261      11.01154211       1.85565887       5.40434283      -0.02416826
Hf       6.34326904       4.48180976       0.48964441       1.63559978      -3.33775825       2.96713349
Hf      10.20454413       3.30860846       7.34194647      -0.64769909      -0.16976637       0.91479317
Hf       7.24642147       7.41452216       2.83746486       0.25036271      -2.47667757      -3.85639882
Hf      10.76795783       0.79166012       2.03473601      -0.47278829      -0.43633870       2.81559447
Hf       0.98099991       5.48523271       2.60360576      -1.50696649      -0.11893622       1.74678482
Hf      10.40170464       9.66378218       7.18412201       1.33004974       3.15673593       0.39889120
Hf       1.09628062       3.43157438      10.64945752      -2.18415748       0.84679131      -2.90884371
Hf       9.40091291       5.81077532       0.73390158       0.14273262      -0.28461174      -0.78640613
Hf       9.76974379       3.74190475       4.05814225       3.09834979      -4.12571221      -1.44583628
Hf       9.34468419       6.45264240       8.24470603      -0.33860756      -3.63555508       0.99649130
Hf       1.87808660      10.08341160       4.90719625       1.50695657      -2.48303150       0.61045856
Hf       5.88191960       6.47943253       6.26118298      -2.82118494       0.73446383      -0.43020704
Hf       2.93200141       2.48792974       2.87816645       1.85441377       0.18560203       2.33616902
Hf       3.75156229       6.28135378       3.25282693      -1.99578761       4.07923183       0.34518722
Hf       2.14506082       4.72088867       6.03161856      -2.02586462       1.88018606      -2.25873587
Hf      11.01770149       0.34695954       9.78870133       0.11897338      -1.25163086      -0.69503850
Hf       3.90575786       9.10696528       8.41288802      -1.03166436      -1.15827062      -0.99573515
Hf       1.08215658       6.98589320       9.67628088      -1.52459835      -0.26148114       3.40247938
Hf       6.63989544       3.31645684       4.36825292      -2.17507407      -2.06688465      -2.15927692
Hf       5.97486202       0.67040441       6.63824733       1.62616190       0.61222942      -4.30731684
Hf       4.08690484       4.34171647       8.89610025      -5.61610890       0.66950655       1.24082756
Hf       7.13880130       8.64444678       7.88744161       1.24173031      -1.67793064       3.47132523
Hf       4.02313653       1.35464173      10.73672629      -0.05458059       1.98082562      -0.66048234
Hf       2.15181156       1.61282424       7.45833748      -2.17863878       0.81430913       2.88616273
O        0.08009206       5.52948644       7.17993730      -1.12538178       0.20849368       3.62026014
O        1.07471596       9.70368604       2.99316370       0.93149943      -0.72441471       3.69813509
O        8.84106480       2.76836512       6.08845863       1.07036019       3.33219757       0.51165196
O        4.85568706       7.48427134       7.94462334      -0.30093582       0.74232557      -0.36798898
O        2.87619666       7.83651767      10.01407005       1.86565460       2.08736552      -0.04687362
O        4.42783829       4.94574389      10.90388084       2.84470580       2.74927381      -0.00962205
O        3.56817240       9.74965752       4.14936558      -5.04051411      -4.10699921       3.36092555
O        8.17627851       3.82260294      11.02892651      -1.17786324       2.21590944       2.14921840
O        6.77014236       4.77695866       5.74860781       1.34364486       1.50387851      -0.49295949
O        8.11811889       2.87231718       3.30981806       1.44919907       1.63280167       0.64776001
O        0.83703247       7.28441419       0.48926631       0.84627400       0.25239622      -1.53316800
O        1.39210541       1.40792122       9.54202286       1.08166296       1.90267601      -0.31935447
O        7.63851967       0.03285122      10.80203952       0.16728679       1.16666897      -1.61699214
O        9.15895575       1.27579426       1.27002131       1.03958440       0.29328306      -1.72330520
O        8.77580089      10.55496018       6.24541726       2.06369571      -2.64494127       1.56041119
O        2.04653416       3.56446175       4.39479558       2.79288381      -0.55806105      -1.52915129
O        5.58987410       3.88383198       2.51206432       0.13335094      -0.30379773       0.78312853
O        0.29027798       9.27699709       9.42737671      -0.48005908       1.03069261      -1.56385870
O       10.49623552       4.73037638      10.74805449       3.19115329      -2.03891100       0.99672009
O        4.00453499       5.41578265       6.34874198       0.64665383       0.08779414       1.06624279
O        1.39223270       2.31744496       0.97128616       1.06641479      -1.60830174       4.72105271
O        4.62704777       9.42519844       1.24343799      -0.14303117      -0.17071246       0.42946610
O        6.90661642       6.21301568      10.60562065      -2.52144008      -1.58346374       1.77485653
O        9.88353390       6.78203716      10.08039517      -0.79666471       1.51158638      -2.80376741
O        7.03280004       1.95928562       8.45033681       0.83526327      -5.09143606       1.58525399
O        2.27978691       9.01717069       7.14881761       3.02704849       1.40234647       1.26313360
O        2.69144478       7.60328425       2.24093537       0.43223735      -0.41561824      -1.16445640
O        5.64316336       2.61505815       5.91908415      -0.30612010      -1.01004238       3.32970198
O        8.86936732       4.33007582       8.57621209      -1.24100718       1.38062491      -2.64660345
O        5.52812990       6.92510734       1.88341226      -1.17660392      -1.10838562      -3.09271164
O        1.95102727       5.19938803       9.96008481      -0.67254717       1.57587389      -1.84846798
O        5.98922232       2.47639205      10.65105977      -1.34781040       0.14340280       1.63746818
O        2.31976363       6.67156461       4.91164543      -0.23030057      -3.24654196      -2.50994568
O       10.88785699       0.59889658       7.67195869      -0.38763447      -2.97823883       2.00633650
O        5.62677629      10.44038123       5.28468201       1.45933645       0.07271846      -0.98061157
O        3.68025107       1.20392789       8.60783305       2.66404661      -1.87579223      -0.04656577
O        6.00370624      10.02202328       7.78020120      -5.52106428       5.61668965       0.62408966
O        3.27069839      10.74542771      10.64012954      -1.21623423      -3.48949534      -0.81468173
O       10.53730643       6.77648713       2.74537871       0.16659294      -0.35153403      -0.80931303
O        8.30568038       8.20566411       4.35221529       2.11290278      -1.71286053      -2.28399292
O       10.70810954       4.10097290       2.09631882       0.79687412       3.20718845       1.41223146
O        5.85267339       4.36795713       8.54559668      -0.08742264       2.42593142       1.89566703
O        1.97059305       0.55026565       5.99119577       0.48205811      -2.19757446      -2.90534428
O        0.74605084      10.65285816       0.83923896      -0.09200025       0.43496607      -2.44998090
O        9.10127874       8.42634052       7.84690886       1.73512141      -0.33346614       0.65873863
O       10.07532553       2.21472249       9.76868282      -0.55764706      -1.38453521      -0.31365453
O        4.05312682       1.09271082       4.19090644      -2.35440715       3.19643452      -2.73042901
O        6.89040419       8.25996414       6.10096621      -1.64778407      -0.78845614      -1.96181423
O        7.47428891       1.12268122       5.20853797      -2.40976328      -1.29121385       0.03497375
O        7.86121451       5.53544911       2.14028653       0.18742226       1.74316711       0.51943480
O       11.09797293       4.93248489       4.99543525      -0.63414826      -0.29019958      -2.93364100
O        5.17080094       6.96563343       4.18518369       5.96225826       0.92622195       4.51777879
O        3.10853371       3.26714536      10.31699601       0.79146089      -4.08492506       0.07517851
O        6.06098416       8.69419634      10.03850098      -1.07732011      -0.31258509       0.90456452
O        4.19225321       0.79534588       1.67662820      -1.41982572       3.04056012      -1.33801874
O        3.22925083       3.30443820       7.50980057      -2.45246078       1.15848301      -1.73171281
O        8.09861653       8.17601371       1.03508335      -2.21772289       0.37700725       3.00383586
O        9.91484452      10.00673695       3.27794918      -3.27067175       2.89300322       0.53592902
O        7.30751956       6.71762240       7.92176989       1.10540718      -3.68248336      -0.13753605
O        3.02094550       4.82621538       2.28802615      -3.10654165      -3.58452893      -1.05398252
O        0.53193913       2.64627935       6.37115803       3.62328576       1.26359328       1.55971040
O        6.86521551      10.52489348       2.58479140      -0.60987389      -1.93575968       1.08951531
O        0.14067720       8.57544590       5.76865676      -0.20534545       1.85067336      -0.79008784
O       10.89041636       2.08395263       3.70614851      -0.48026473      -0.63857725      -1.37564494
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.17450214 stress="0.03793392150464215 0.009808057224148955 0.001886543350314752 0.009808057224148955 0.050162888202593854 -0.014680287719000526 0.001886543350314752 -0.014680287719000526 0.050335294113661305" free_energy=-2699.17450214 pbc="T T T" config_type=melt 
Hf      11.03975344       9.06530135       3.34687776       2.35249904      -0.52280760       1.10042666
Hf       8.50453110       0.60343195       4.63209264       2.32933659      -7.55115505       0.63242755
Hf       8.85124728       3.22870557       0.64461760      -1.08143124      -0.21520050       1.90171987
Hf       8.00894802      10.90339145       0.30415777       0.10074595      -1.08929859      -0.11954268
Hf       5.11353635       1.16085410       1.27306717       3.40183884       0.34847107      -0.36668817
Hf       7.09491923       3.67380401       8.55773517       0.31182988       0.38037496       1.04583203
Hf       2.57895202       9.98595447       0.51633402       0.67742659      -4.20610687      -0.59251527
Hf       4.93121398       8.51734159       9.71957805      -1.13878395      -0.40759073      -1.02845759
Hf       6.52002449       4.92802483       2.55881088      -0.33909038       1.98533953      -1.24097899
Hf      10.44489539       3.72810948       8.32042067       0.63978351      -1.39391674       0.26058546
Hf       6.54905832       8.66751128       2.61001994      -0.48701188       1.92137834      -1.90722319
Hf       0.05410810       1.66690912       3.11189614      -0.32175851      -3.93824550       2.47131203
Hf       0.79114096       5.75190715       4.72888577      -0.36366840      -2.51673631      -1.88228396
Hf       9.87683059       7.29213527       6.82430900       1.40893064       1.36416597      -2.20479759
Hf       1.12559058       2.95491773      11.05926101      -0.69242266       0.17815935      -0.05631053
Hf      10.94826220       6.27089851       1.62707558      -0.90702146      -2.02806358       1.19884031
Hf       8.84396650       3.80275736       5.28468668       3.55723932       1.20070803      -1.76540464
Hf       8.11409457       6.94891314      10.16556908       0.61982988      -1.98198356      -1.81130094
Hf       3.61713844      10.52437576       3.55834835      -4.66316876      -3.15403004       0.28155438
Hf       4.45694554       5.50548659       4.79532551      -0.85061819       1.51194770       0.56819798
Hf       3.05228589       3.14697461       3.14969726       0.17363650       4.21303133      -0.55518072
Hf       2.83815729       5.78405094       0.89659063      -2.44068477       0.14627654       4.25655297
Hf       2.64793780       2.56669968       6.61380274      -2.88724987       0.97924895      -1.06758528
Hf       0.13488892      10.76816464      10.00882214      -0.55417535       1.85412256      -1.86895809
Hf       2.61883055       7.40051785       7.22990923       2.13252301       3.95840340      -0.28416858
Hf       0.25653917       7.32728372       9.57884342      -1.17864860      -1.02496700       3.20448439
Hf       5.71822166       1.99933409       4.64143106      -4.01284544      -1.32719434       0.07655484
Hf       6.73555406      10.43327095       7.69332520       3.05594066       1.24930439       1.84241475
Hf       4.13370460       5.05975870       9.07030400       0.92347802      -0.74112886      -1.93484054
Hf       6.57863330       6.81986215       6.57693043      -1.36367643      -0.31138091      -2.08440542
Hf       4.31018359       1.27732775       9.02539605       0.66742570      -0.24971794      -2.10696962
Hf       1.23174135      10.75731384       6.21933167       1.18321578      -2.27385179       0.49994617
O        9.49329874       7.98843056       8.65718674      -1.28925845      -0.98951950       0.60758867
O        1.64163614       9.67154747       2.08765217      -0.94319371      -1.12124372       0.96808835
O        8.92075733       3.24165856       7.14124926      -2.46576757       0.89373711       1.27552844
O        4.61024318       7.34231857       6.08923625      -0.64328445      -2.45070386      -0.30853825
O        3.17018128       8.20926635       8.93666411       0.38109078      -1.44028905      -1.46918970
O        2.45262867       5.42552116       9.92960657       0.53852318      -0.64565056       3.43758646
O        3.84915349      10.85706942       1.64769156      -0.58087641      -1.67093118       0.14339417
O        9.67217037       2.22794839       2.16720851      -1.03677055       0.70945748      -0.11687628
O        4.29883239       3.39858332       5.22318561       1.21098973      -0.78071031       0.49279380
O        7.52510178       4.19309659       3.92998152      -0.23366570      -0.45978586      -1.03238597
O        1.11432935       7.04644980       0.60769008       4.02876581      -0.89435248      -2.60565891
O        2.16177944      10.90347098      10.01323755      -0.31464293       2.79929230      -0.55565432
O       10.16434160      11.04368223       0.68769817      -2.21479349       0.19102042      -2.49109432
O        1.23236203       1.69162284       1.41805271      -1.04767786      -0.08350801       1.07437348
O        7.96037118      10.77660304       9.39811563      -1.24173534      -1.11964266       0.37970758
O        2.50677109       4.61376400       4.56736876      -1.69952419       0.41584151       1.70719548
O        5.23126202       3.18689224       2.88189697       0.57271881      -0.52707758      -1.35173580
O        0.75916845       7.66812542       7.79273345       0.08252819      -0.20480622      -2.54408085
O       11.00814558       4.38331776       0.71916463      -0.59143626      -2.37695207      -0.94205608
O        2.92629643       5.47490595       7.42456535       1.44308549       0.57539270      -0.89288723
O        1.48851089       1.66138186       4.78552546       1.89397157       2.43026317       0.76850879
O        4.08683786       1.72065667      10.87885878      -0.15347912      -0.40099180      -0.06517396
O        7.82411416       4.86367716       0.77222674      -1.06374916      -0.03484492       2.11697636
O        9.80640873       6.99629460      10.84091227       0.09783877      -0.91461183       2.66002413
O        9.11428627       3.06141605       9.97681342      -0.65284863      -0.87525412      -2.77168700
O        2.63546531       9.30889707       6.27630036      -2.41059752       1.29494127      -0.36384702
O        4.07365850       8.51234426       0.26536354      -1.83098363      -0.13067353       1.82362581
O        7.46825782       2.05851537       5.04558034       0.21410888       4.15962002       2.58586021
O        8.37906424       5.25394742       9.25101491      -3.48280965       2.07511977      -0.53711356
O        4.00675558       5.36561923       2.70460248       3.17135765       0.09132628       0.18136931
O       10.64083586       5.48273144       8.93145708       3.00203462       1.77685687       0.85375746
O        7.12452120       1.59655924       0.73790057       1.37978016       1.29527041       0.08812311
O        4.48175811       8.85465547       3.38498621       2.13535474       1.10503350      -0.42422941
O       10.88050745      10.79997088       8.10481679       2.14478006      -0.81202102      -1.85645367
O        6.95558746      11.10359816       3.36276354      -0.75729802       0.48961254       1.08099884
O        6.44639060       1.87852634       8.49895541      -1.57389217      -2.00943878      -0.91228618
O        6.46988584       8.23802694       8.05103414       1.12288161       1.63266927      -0.18048692
O        5.15034013      10.39210407       9.05267780      -0.35861899       1.75102528      -1.00046268
O        1.21437095       7.42444305       3.88235970      -0.86521263       0.41912223       0.85459682
O        9.99952892       7.77672770       2.26514748      -0.01249808       0.40441940       1.36169786
O       10.42180779       4.45657399       4.02408566       1.05263593       1.09718366      -0.32167955
O        5.48656815       3.77180196       9.82175581       0.29766546       1.67037046      -1.28707391
O        1.12251861      10.60187347       4.07276824       3.22409317       0.17644801       3.55047585
O        0.70665648       9.02674482      10.62833738      -0.36440021       0.15105884      -1.36681514
O        8.21701809       6.16071908       5.69075897       1.43914607       1.75829650       2.79538736
O        0.29673037       2.14750567       9.20713205       1.47330560       0.53990315       5.24123908
O        3.68398238       1.36042035       2.98327223       1.83844838       0.66680724       2.58096453
O        5.25972104       0.82419077       6.14046431       0.89206074      -0.48189381      -1.45746656
O        8.25738956      10.31804544       6.39991117      -1.98292740       1.45059170      -1.31962173
O        6.73804156       6.88345662       2.16259728      -0.61622581      -0.35295597      -1.30628035
O       10.61670272       5.58672582       6.33610477       1.28041920       0.06120557      -0.60348750
O        6.24892131       6.28325237       4.35269368      -3.00930326      -1.17682138       0.80821828
O        3.40651811       2.96611221       8.27947816       2.38823701       1.51341118       2.70961215
O        5.42813018       6.57612481       9.82106638      -0.18728734      -1.08830057      -0.22395547
O        2.59873206       3.63359181       1.20303875       1.46013628       1.97544022      -1.09344337
O        3.02316032       0.72436855       7.40177132      -2.52815705       0.62534644      -1.32317151
O        7.97068561       8.98638534       1.28210337      -1.27215798       1.41188819      -0.89741122
O       10.05098313      10.78660524       3.66811214      -2.17435119       1.80357567      -0.77457261
O        6.05741591       5.04779870       7.02374318      -0.22981449      -1.83830524       2.14388222
O        1.72510751       5.65212225       2.58208386      -2.39674000      -0.93547061      -3.41326133
O        0.90702969       3.30073899       7.28418338       2.32482940      -0.37434761      -2.79910360
O        5.91563341      10.48191643       0.77805490       1.90970436       0.23742355      -0.27393722
O       10.78377119       8.50683777       5.40043845      -2.16324663      -0.21021681       1.51690077
O        9.82710313       2.01877768       4.96943596       1.13531020       0.39479297      -1.38853381
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.31907787 stress="0.057121168285618265 0.0012677997566746169 0.011830986393082688 0.0012677997566746169 0.05325022420898878 0.006967140204821045 0.011830986393082688 0.006967140204821045 0.0572815951990204" free_energy=-2687.31907787 pbc="T T T" config_type=melt 
Hf       1.72209541       8.13056838       4.19672416       0.05917220       2.33626808      -1.77948884
Hf       8.38541256      10.96714343       3.94894139      -0.31157189       0.30330242      -0.93656996
Hf       8.61166543       2.85104953       2.71355104       2.94167285      -1.92534983      -3.58956947
Hf       6.69367720      10.99431766       0.76521909      -0.37595767       1.51526386      -0.64815190
Hf       4.11145606      10.29326607       2.66891599       7.27413117       1.09426056      -0.59116372
Hf       6.91677891       4.74368536       5.89506497      -0.10509599      -1.39483679      -0.23891454
Hf       9.94905317       8.59889660       1.79964410       1.90346119       1.75852780       1.88172601
Hf       8.50427696       5.46010080       0.53746805      -1.16489301      -2.17337181      -2.80488490
Hf       6.90563164       7.84790719       1.46296689      -3.49411088       0.45124934      -1.98498552
Hf       6.96936951       2.21940736       8.76457609      -0.68287195       0.82653345       0.00751964
Hf       6.86891616       8.11461539       5.06922897       0.29859947       1.19221300       0.31396647
Hf      10.22817177       0.87147149       9.70714521       0.04030223       1.64355612       0.75936788
Hf       0.29467228       5.40048022       3.40738448      -3.03493020      -0.37586750      -4.46610988
Hf       7.78329050      10.69412289       7.25827195       0.85933673       1.00544547      -1.55444465
Hf       1.22065429       0.06896434       4.45166630       1.30186401      -1.70924082      -6.01827926
Hf       0.34921823       3.73206627       0.50210290      -3.95178962      -1.44790868      -3.86278123
Hf      10.94261131       2.33321012       5.24176250      -0.63398632      -0.12929003       3.31175958
Hf      10.31051163       6.79533992       6.35446940      -2.42935137       0.46910300       3.96642248
Hf       3.93729174       2.08781800       4.36221249      -1.05306619       2.41953673       0.43974796
Hf       4.01057019       6.02754181       4.33398206      -0.32236663       1.19265223      -1.65119792
Hf       3.15717220       4.05476827       1.22799027      -0.75382336       0.52756122      -2.48891798
Hf       2.50460215       8.15589623       0.72027425      -3.56507050      -2.43230637       0.51117430
Hf       2.16774467       6.29157958       7.70154222       2.39813970      -1.00747902       3.79041120
Hf       0.65160026       9.93454958       7.55149149       4.78503417       2.22431618       2.10317371
Hf       5.78482468       8.28669697       9.24701047       0.03146703       0.50119879      -1.57147671
Hf       5.03643151       5.14014988       9.54828587       1.47032999       0.52486682       2.10983769
Hf       5.83269931       4.27468504       2.44023183       2.06172489       1.03570948      -0.69497613
Hf       4.55026305      10.82837736       7.48304242       0.32637698       0.28589780      -1.44600549
Hf       2.66113682       2.40880946       7.75494244      -4.49046887      -1.43822790       1.03826291
Hf       9.36702571       8.69289178       9.53088159      -1.42339952       1.60975762      -0.26751048
Hf       2.91266655       0.61886012      10.31240633      -1.24031523       0.40645851       3.01471771
Hf      10.01243882       4.05815936       8.23541304       1.26926654      -2.95809933       2.76486709
O        1.61391443       4.28267481       2.67330574       0.38822223      -1.73809882       0.43362590
O        0.43943612       7.96747491       0.86474430       2.68165538       2.04407092      -1.93961743
O        7.49159289       3.88188597       4.30125492       0.61593861      -0.87297727      -2.93896088
O        1.68537094       8.03370950       8.30541503      -1.28408713       2.98650230      -1.46607547
O        2.97222049       6.22255304       9.75814235       2.48927724       0.64671639      -0.31511702
O        6.89546427       0.50661461       9.90394306       0.65547754       1.26861867       1.33296029
O        1.79429400       6.74721460       2.41779268       0.45774312       2.99569748       3.96340075
O       10.27993143       0.81749302       3.21397172      -0.32885439       0.60210226       4.38718446
O        4.33578068       6.06820163       2.12690324       0.16224058      -4.45089833       1.05889076
O        2.42187520       9.92057571       3.31132966      -2.10494684       0.64814905       0.54515391
O        9.78031914       4.56558703      10.24245299      -1.89521437       2.66427009      -0.42161592
O        9.58820250      10.31576776      10.69788419       0.91098732       1.59061928       0.91889980
O        0.99705675       0.25267746       9.57367870       1.97635950      -0.58616226       0.10568419
O        4.00404537       9.42024177       8.70250889       4.47806526      -0.95915246       2.23575365
O        9.02807671       0.56276225       6.03526967       1.27788480       2.18115123      -3.26531165
O        5.65462086       6.61163025       4.93055698       0.66925168      -1.42330398       1.11145800
O       10.18125627       3.54076180       4.11262044      -1.54858331       2.79656499      -6.19502702
O        0.54235386       1.83483620       7.11060308       1.87769992      -0.44336103      -1.37976132
O        9.85481663       2.49782187       0.97905623      -0.26497378      -0.06921172       1.81677415
O        2.94908780       6.08143365       5.88410509      -0.29164509       0.11539803      -0.29415478
O        1.88249812       2.24190305       4.30220338      -0.90649251      -1.52332755       1.34661342
O        6.12497262       9.15988133      10.81004650       1.24413495       1.57611429       0.97892021
O        7.50397430       9.37007036       8.80862634       0.81839341      -1.99838335      -0.39824697
O        8.75309272       7.81007675       0.37615276       0.36307305      -1.01624238      -0.21789437
O        6.81002845       4.05047249       9.44357862      -2.64907054       1.18020193       0.29353512
O        6.02040131       9.57587330       6.49971652      -3.37538889      -0.44616461       2.67258603
O        5.08916151       8.83894418       1.58609808      -2.03790321      -0.03909618       2.53577873
O        4.13938903       1.50259961       8.96997017      -0.76294382      -1.08262519       0.43741029
O       10.53937063       4.07860140       6.18214235      -0.59651034       0.08833771       3.30990648
O        7.03942204       5.91808692       2.18339209       0.50897656      -0.38726555      -0.36925929
O        2.16087863       4.18761976       7.84533738       1.43778964       0.76756181       0.37515902
O        4.42141344       3.76485084      10.86322447      -0.40144742       1.73616014       0.31916104
O        5.09302155       4.04221992       4.46426808      -1.46767833       1.02167318      -0.40337101
O        2.65862077      10.85507886       7.52085253      -1.46873650       1.68832037      -1.50813592
O        1.07427544       9.71806577       5.56006120       0.36698612      -1.73169013       4.43971427
O        3.92581069       2.15719909       6.48348418       1.66023215       0.28018634      -3.53612469
O        8.86018984       2.32702997       8.54912372       3.45127695      -2.16579910       2.56252943
O        9.95988809      10.79525457       8.16549379      -0.78083795       0.08684636       0.93103547
O        9.81032986       7.11587287       2.98366943       1.25987378      -0.03877556       0.64815156
O        7.92149876       9.71080010       5.58969538       3.09827707      -1.99590840      -3.34968103
O        4.98756988       0.77597026       1.03318265       0.09247568      -3.61491728      -0.76390029
O        5.06108003       6.23590945       7.94380362       1.04837233       0.42093217       0.47403228
O        0.33690391       9.62471127       3.44515783      -3.52326162      -1.83554368      -1.54774048
O       10.43751220       8.72176688       7.35355780      -2.07856081      -4.82823040      -2.99327185
O        0.62788387       6.35078463       5.05127243      -0.39499359       2.55525588       0.52902072
O        8.29158233      10.08449735       2.04935022       1.28866863      -2.99155810      -1.46027274
O        3.80417578       0.29489299       4.57474507      -2.11280902      -1.37286084       0.19094603
O        8.06388794       6.37709393       5.76455691       1.82210949       1.39089818       0.64246749
O        7.76196731       1.03796760       2.44102811      -0.51373513       4.60927774       0.98995607
O        7.20533923       8.41093823       3.19599541       0.07462753      -0.66218684       5.13858929
O        1.48810236       5.24329910       0.42976280       1.66166755      -1.72402959      -0.24816513
O        6.65037060       6.67332002      10.93282792      -2.31113998      -2.06786645      -3.70963716
O        4.32308871       2.60586578       2.12531688      -0.37987721       3.66328458       3.58681892
O        3.62676954       8.32619973       4.43621515      -0.19617321      -2.66527536      -0.68587067
O        7.56764119       3.35046566       7.15619592      -1.48432885       4.68191798      -3.71194983
O        0.09799817       2.88652820       9.68207783       0.00806506      -0.75530751      -1.61530843
O       10.04164893       5.00648877       1.48993208       1.36701047      -0.03414636       3.59180424
O        6.51199251       1.10500014       7.06063160      -1.24833983      -1.74525047       2.03566429
O        9.17509967       7.21945873       8.53648362      -0.89555432      -4.66650611      -1.51259291
O        7.25530172       3.56905943       1.04960504       0.68707924       1.33823526       3.45660135
O        2.21748256       2.28080179       0.02958531       0.24963649      -0.24959089       1.04926876
O        5.87256806      10.89470414       3.65919390       0.74005653      -0.98245612      -1.26523540
O        0.24414210       5.85238271       7.71012457      -2.47116299       0.44148935      -0.70830492
O        2.78737175      10.11712497       0.78331947      -0.10214483      -1.23408450      -1.64237788
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.10569092 stress="0.031058254860287127 0.009685933678305237 -0.015278332489820839 0.009685933678305237 0.0363947679319426 -0.004685299892999163 -0.015278332489820839 -0.004685299892999163 0.06058122035355567" free_energy=-2690.10569092 pbc="T T T" config_type=melt 
Hf       1.53876383       8.31953785       4.41180732       1.21282694      -3.90528031       0.73617099
Hf       8.51691462      10.86092301       3.42957283      -1.55132948       3.73016934       2.51843769
Hf       8.78532503       2.84094414       2.82984697       1.60727357       2.70829176      -2.15970419
Hf       6.63393189      10.85625880       0.35608193       1.87153976       3.67805295      -1.94259052
Hf       4.20554265      10.25117051       2.25835120      -5.22560783      -1.32770921       0.83208403
Hf       6.76813259       5.25423166       5.77703218       1.64810457      -2.05623869       3.16984536
Hf      10.25520849       8.54238264       1.92687936      -0.70344961       2.79897246      -0.08208443
Hf       7.93338433       5.23412562       0.15792576       0.56884804      -0.08106600       2.00199563
Hf       6.76001542       7.91806913       1.68881922      -0.75413081      -2.34040677       1.71380756
Hf       6.76206962       2.50179931       8.70921342       0.45885720      -0.52827645       0.81988895
Hf       7.15625646       8.15528177       5.13878367      -3.01940935      -3.46419824       0.22349761
Hf      10.43198360       0.85599490      10.01404140      -0.79362260      -0.26486930       2.45816961
Hf       0.18036313       5.43938496       3.18226701      -0.05155081       5.02978155      -0.91536967
Hf       8.33989659      10.65271199       7.19648587      -0.32409145       1.79643453      -0.70151932
Hf       0.79379629      11.00092000       4.34066927       2.40163513       2.74222547      -2.23892226
Hf       0.03272581       3.74503392      11.03281621       5.81280218      -2.67940529       6.98104586
Hf      10.44011643       2.52028034       5.23672586      -1.87067840       0.31487725       1.48101679
Hf      10.15834194       6.93671189       6.58421921       3.68654534      -3.69409701      -1.65251301
Hf       3.58730399       1.93292123       4.62722449       3.99941818      -2.06413743      -4.35977585
Hf       3.88130338       6.11899095       3.93627941       0.92581995       3.69679237       2.19841102
Hf       3.22898614       4.00214901       1.21510026       3.47946763      -2.66699511       0.83404058
Hf       2.12523913       8.23000607       0.73636409      -1.85943826       0.66273116      -0.00620362
Hf       2.43737045       6.15960501       7.91657818      -2.61286526       2.87115065      -3.97871444
Hf       1.21981257      10.28626964       7.94403065      -3.10518544      -2.70759694      -3.65886660
Hf       6.17071762       7.83162609       9.14000299       1.40114668      -0.78053949      -2.27771659
Hf       4.56756825       5.05995274       9.38004002       6.19907501       0.69780489       5.15672746
Hf       6.10168108       4.35344899       3.09413021       1.11031782      -1.50497802      -5.79229562
Hf       4.75941498      10.49968614       7.48317460       2.06188226       4.31686130      -1.91614257
Hf       2.57646552       2.23753529       7.64661296       0.37858760       0.49594007       2.31508055
Hf       9.31307734       8.35217148       9.92547584      -1.04989562       1.76699059       2.82854699
Hf       3.25960710       0.62301717      10.49439136      -0.45768201       2.01825237       0.74733187
Hf       9.90476523       3.79663975       8.38511955      -1.86926384       2.01935186      -2.22190883
O        2.16476722       5.49574863       3.41206547       0.05407353      -2.89553598      -1.14105207
O        0.05653339       8.72444665       0.16772048       6.44793183      -4.41803157      -0.57278002
O        7.83623654       4.27203704       4.27708701      -2.70608337      -0.11432070       0.09007200
O        1.98882838       8.81793777       8.61232988      -0.91443864      -1.68192938       0.84484397
O        3.31565299       7.06994515       9.41159867       1.30248240      -3.30828003      -0.20870684
O        7.31522953       1.59237498      10.47362232      -1.52746648      -4.53545100       0.79995836
O        1.08096220       7.35280294       2.53819534       3.94387040       4.19195999      -4.27452895
O       10.18596158       1.42505448       3.06219091       1.31015426      -2.58315184       4.66874976
O        4.69557737       5.63360312       2.12476484      -2.24337600      -2.36064284       1.23658447
O        1.90741055      10.06642196       2.83014365      -2.21860795       0.72573547       2.52891595
O        9.67480060       4.39596097      10.35000496      -5.24457443       2.03358699      -4.49585785
O       10.03064028      10.35681745      10.93119780      -2.72490154       1.99594222      -2.10384499
O        1.33158724       0.50819342       9.28777704      -0.98679888       2.75764866       5.16458483
O        5.31442549      10.51567390       9.27070942       0.16302457      -1.40973472       4.07643706
O        8.41112728       1.50354318       5.60713665       5.20985173      -0.66413790      -0.78652571
O        5.81961747       7.04787499       4.01495894      -0.55593364      -0.36933295       2.66582603
O       10.27202008       3.99536906       3.75107123       0.32794531      -3.25515745       2.65780258
O        1.09770370       1.60790267       6.49066921      -2.39249955      -0.71537001      -1.37731355
O       10.13941884       1.87761931       0.84484041       1.41147091       3.02398214      -4.44534109
O        3.06264864       6.58381234       5.97369774      -0.52697475      -0.63191023       1.97017208
O        1.89341868       2.08738470       4.00729506      -3.45007309      -1.99483197      -0.58006342
O        7.28157669       8.62828564      10.77052174      -0.82680886       2.33459219       1.16919155
O        7.89093633       9.04441079       8.37254354       1.13169631       0.38864644       0.01643533
O        9.16264585       7.36741494       0.98214108      -3.24234989       0.39430651      -3.74268129
O        6.93834435       4.12032886      10.19412518      -1.21661669      -0.27249839      -3.30023401
O        5.52287255       8.96905537       6.94691748       1.87786150      -4.01035730      -0.73266129
O        4.64548448       8.35257767       1.56376212      -0.35421795       0.93144716      -0.85933153
O        4.32166175       2.15268616       8.80777984       0.02231358      -1.98144239       0.35187934
O        9.88003784       3.94886853       6.42964266       1.22747549      -0.30608730      -0.38570503
O        7.18765782       5.79013712       2.01997029      -0.39239256       3.40600284      -2.17544562
O        3.27849044       4.27379778       8.31374246      -3.82149196       1.55452600      -1.67574531
O        4.59818200       3.82425194      10.96010268      -1.87782397       1.55258178      -0.41229346
O        5.16233567       4.72106983       4.80469026      -1.71613648      -0.33999632      -0.12317982
O        2.99667208      11.02350888       8.02125811       1.12926465       2.63827738      -1.15163647
O        1.55008581       9.78328604       5.93596405      -1.60215772       0.99798222      -3.76072811
O        3.37642552       2.96711876       6.13044734       0.44073227       0.83234596       1.79043308
O        8.76461852       2.36250898       8.47119482      -0.68902839      -0.21026366       0.73416552
O        9.92947717       0.12723571       8.24979688       0.19031923      -1.50608105      -1.06108838
O       10.18630146       7.25797271       3.12407262      -1.66872686      -4.06145677       4.52995336
O        7.89699763       9.83702292       5.21820417       1.53118450       3.84748913       1.36288043
O        4.93417666       0.60295367       0.86540141      -0.95948935      -1.64292307      -1.32864560
O        6.27768945       6.05335339       7.85206202      -2.53203829       3.28993889       1.70117114
O       10.31766746      10.00350426       3.76617451       1.75690801      -0.69047025       0.17176418
O       10.41493765       8.69750967       6.85148456      -0.36911363       2.45864066       0.99040085
O        0.41859788       6.33268358       5.12335173      -1.20396855       2.32690238       0.49241390
O        8.13335334      10.02642358       1.80356401      -0.21913284      -0.37713960      -3.06962754
O        3.97276474      11.04444198       5.02335234      -0.32738576       3.02088451      -0.02419708
O        8.37189653       6.56746171       5.91171728      -2.21517875       1.75823855      -0.64449276
O        7.59349075       1.51490938       2.97581906      -2.52746139      -5.11332496       0.94237635
O        7.69542705       8.14915827       3.38145628       2.27400844       1.38907520      -1.72325453
O        2.00860687       4.87877500       0.13298156      -2.10515919       0.52593781      -0.87223575
O        5.63004309       6.67932857      10.55740714       0.58698290      -0.76540385      -0.44236262
O        4.63332489       2.76225472       2.68411657      -0.79400513       1.47240178       2.19987704
O        3.30705265       8.39107500       3.96841642       0.70168331      -1.99294888      -0.40534548
O        6.80160716       3.94540580       7.11369172       0.11600100      -3.10271567       1.11078681
O        0.25652628       2.81498561       8.96963517       2.06291268       0.24508493       1.57426677
O       10.53659456       5.09368655       1.23573124       1.38235574      -1.14485774       2.01915325
O        6.82739430       0.71405945       7.60427137      -1.00870664      -1.09586291      -0.11707504
O        8.46226259       6.74505877       9.58867223      -0.15366138      -1.61346154      -0.43650090
O        7.54625847       3.56874343       1.61075949      -0.28245730       1.29044152      -1.67303006
O        2.19212350       2.00996852       0.62390998       2.34531765      -0.11952837      -2.08143610
O        5.85556431      10.17420563       2.74004694       6.12904235      -0.00514957       1.09168745
O        0.40081350       6.08620449       7.85504857       0.23516371      -0.65001718       1.16699719
O        2.97777097      10.03575823       0.45560026      -1.29073753      -0.72368031      -1.04660338
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.06062225 stress="0.03927816704039625 0.022302799320687728 -0.004084045525975011 0.022302799320687728 0.05055334468652859 -0.010486889012030702 -0.004084045525975011 -0.010486889012030702 0.0431209115044403" free_energy=-2692.06062225 pbc="T T T" config_type=melt 
Hf       1.52761601       8.32362759       4.44196333       2.62925096      -1.72354068       0.70550347
Hf       8.52058972      10.84685995       3.36487173      -1.26713130       0.49440299       1.80134528
Hf       8.85501302       2.84492125       2.79826744      -2.74197313       0.08858570      -0.63452714
Hf       6.68800955      10.84421328       0.25461359      -0.26885805       3.53852400      -0.39005302
Hf       4.15011944      10.19218694       2.23573234       2.76476410      -0.52109731       1.43036901
Hf       6.72215800       5.26982055       5.80448876       0.76911033      -3.13326861       5.16610144
Hf      10.28238939       8.51997159       1.94425132      -1.07705913      -0.41159839       5.40959084
Hf       7.82492555       5.25585089       0.07100321       0.21059130      -1.84882882       0.58716038
Hf       6.74693925       7.93183829       1.74994675      -1.16784600       0.90831002      -0.19550353
Hf       6.70407294       2.53881946       8.69445436       0.71403249      -2.77761972       2.38947874
Hf       7.17545602       8.19944098       5.15721516      -1.42850186       1.75727453      -0.75874410
Hf      10.40298243       0.84709866      10.10676889       0.44938512      -1.18371415      -8.02200326
Hf       0.18877754       5.47011644       3.10851305      -4.59764389       2.48072856       2.34626350
Hf       8.50319744      10.67887367       7.18358252      -1.36513398       2.22226255       1.91985075
Hf       0.77454185      11.01570527       4.24621735      -1.49294737       7.56475394       2.43428932
Hf       0.04411511       3.74054943      10.99492312       1.75859711       0.28903595       0.85929480
Hf      10.32807053       2.56038546       5.29392225       1.79796596      -5.01676355       3.87892611
Hf      10.17662615       6.91776258       6.67714108       3.34481922       1.05512142      -2.45382360
Hf       3.51417215       1.92003832       4.63765111       0.25877506       0.19539686      -3.18039188
Hf       3.81065238       6.14897657       3.93235672       2.15859794       3.79136971       2.14759287
Hf       3.21440447       3.92578481       1.24375910       3.97070224      -2.42289673      -0.60175487
Hf       2.04497424       8.23670849       0.65385451      11.85081205      -1.04572267       1.42774374
Hf       2.43781175       6.18543392       7.92922806      -4.01200861       2.08321150      -3.78931071
Hf       1.27064721      10.30397715       7.97607070      -0.72321305       0.86539084      -2.67138845
Hf       6.27207633       7.71435126       9.05263315       0.23077591       1.40473802      -0.29947902
Hf       4.59015313       5.09015629       9.40684981       2.89451658      -1.14567399       1.61563414
Hf       6.17422012       4.34411633       3.16881841      -0.53466131      -2.25107454      -7.67828365
Hf       4.77447527      10.46549837       7.49369541       7.32162156      -0.99619591      -1.41309775
Hf       2.55489264       2.20454112       7.64104660      -0.74210837       2.28467447       2.54735648
Hf       9.27194145       8.26719561       9.99750782      -3.68868552       2.42332338       2.02454141
Hf       3.32912915       0.62994929      10.56374424       1.76062070       0.52139483      -1.19348684
Hf       9.89469816       3.78208684       8.36767295      -2.07196287      -1.91953094      -0.57473155
O        2.03717063       5.71656721       3.33172850       1.79461956      -2.11555841      -0.27806935
O        0.42711780       8.41796621       0.32779374     -10.02672531       1.02069252      -4.98671776
O        7.98276334       4.41587541       4.17660190      -3.05212348      -0.35823497       1.14636695
O        1.98176042       8.69506716       8.51982975      -1.26881118       0.32183810       0.41525607
O        3.55230693       6.90247492       9.27453869       1.91541606      -1.64120938       1.18433842
O        7.25947054       1.52137177      10.53298832      -0.90488189      -3.55259049       0.90765950
O        1.22135461       7.72001814       2.39061678      -0.64515615       0.40404420       0.44788906
O       10.08033441       1.39744684       3.33575537       0.96399377      -2.45989229       0.35959270
O        4.73529406       5.43287759       2.34257065      -3.89047134       0.29284926      -0.21771913
O        1.65398934      10.10179044       3.03224849       4.08729471      -2.10088532      -2.53487415
O        9.57683564       4.53409591      10.12553782       1.35608021       0.12055337       2.16482838
O        9.89972136      10.44177155      10.94356366      -0.31088002      -4.37229881      -0.28083797
O        1.61922965       0.82403138       9.45707232      -3.76675845      -2.24197365       0.53434791
O        5.58285990      10.38208288       9.33675941      -2.25808334      -0.72964471       0.09046194
O        8.71219298       1.59636986       5.60290796       1.43701749      -0.71145995      -0.57790777
O        5.75145275       7.31972314       4.05879903       0.06822432      -2.20614821       1.76411397
O       10.46258346       3.86178459       3.97400177       0.28940446       2.66057702      -3.40067161
O        0.94663620       1.52060469       6.55407086       0.55264340       0.16933586      -1.21469061
O       10.35094620       1.93952035       0.37632148       0.44681226       5.81342443       4.59681697
O        2.93690088       6.83273695       6.18636805      -0.49536747      -0.69271551      -1.04997710
O        1.69531905       2.07112315       3.71986258       2.26845850      -2.14274157       1.91000434
O        7.16449692       8.93532956      10.74226743       1.34040302      -1.80918227       0.27585223
O        7.81252015       9.02618478       8.33720705       3.17074040      -0.94737988       0.90139784
O        8.99559781       7.55375684       0.99049228      -1.00647330      -0.11161855      -3.22646215
O        6.93209822       4.12142427      10.04156340      -2.08365685       0.05243638      -2.10432734
O        5.75959935       8.82365175       6.77465108      -0.67077478      -0.14867626       0.68404928
O        4.47293462       8.59520406       1.24127816       0.87781690      -1.81056092       1.21529893
O        4.16749406       2.36531970       8.89846124       1.30113529      -1.77369371       0.32344665
O        9.78671544       3.84601032       6.52948410      -0.13274392       3.24012047      -1.41266407
O        6.90266563       5.75481784       1.62871081      -0.10012218       3.23799157       2.62604576
O        3.10287839       4.35836845       8.06331314      -0.05713375       2.27687746       2.23963250
O        4.56501744       3.93823742      10.98068223      -1.93336857       1.11618686       0.97346667
O        4.97862410       4.71205152       4.78104807       2.26822369       0.74816294       1.87512490
O        3.22610433       0.06216195       8.21119937      -2.55704893       0.28806631      -1.69291502
O        1.66978338      10.12728735       5.79106059      -1.02094838      -1.78681799      -0.33356181
O        3.29236846       3.18981582       6.13891983       0.31515877      -3.59782850      -2.24520334
O        8.66042043       2.26008751       8.54395689       2.29012104       2.47057752       0.88363368
O       10.12273576       0.32401556       7.97985832       1.86412341      -2.04431426       1.79635402
O        9.85447363       7.25235937       3.48403536       3.04543462      -0.84097205      -5.18106287
O        7.93463647      10.11810853       5.45178259      -0.25841207      -1.82739954      -3.36961596
O        4.97587302       0.63207447       1.16523385      -1.52767810      -2.19870841      -2.33083544
O        6.30206784       6.04326010       7.88449649      -1.74322339       1.83825076       0.36466295
O       10.49200805       9.77959772       3.82398869      -1.82894313      -0.53373205      -0.92356205
O       10.45628135       8.89860330       6.84647679      -0.34645942      -2.46904487       1.01910283
O        0.12169656       6.60007401       4.95813130       1.86951969       0.59949210       3.77321451
O        8.10344514      10.16990218       1.62178124       4.27576971      -0.38980554      -0.59773819
O        4.32650324      11.01546313       4.99806192      -1.55332936       3.85028140       0.53479224
O        8.29212626       6.68478085       5.98036750      -1.23288946       0.10375694       0.12489549
O        7.50871427       1.24566680       2.97916339       0.94106636       2.70182033       0.19848436
O        7.85840190       8.01640230       3.31179151      -0.14244387       2.43022112       0.66298709
O        1.98648872       4.92261153       0.12100879      -1.78654632      -0.74046156       0.52287173
O        5.62142398       6.79775167      10.69189131       1.42833108      -1.25597374      -2.34799396
O        4.69085217       2.83539200       2.68040292      -1.48415655       0.73302579       2.61975713
O        3.47725374       8.26686628       4.03992913      -3.20331692      -0.90914488      -0.85411046
O        6.68575175       3.78541495       7.24021055      -0.05997903       1.48286139      -3.50602324
O        0.29894474       2.81123398       8.89599507       1.19997006       1.14600554       2.08827286
O       10.52854292       4.80597972       1.39264867      -0.05446589      -0.57869535       0.49837470
O        6.98641202       0.73213450       7.81981971      -1.60836060      -2.04472562      -1.98695111
O        8.40146541       6.59442634       9.80610384       0.09140536       2.71252200      -2.21727634
O        7.41671120       3.49838044       1.61454833       1.94010676      -0.16289602       0.77712110
O        2.44028392       1.86894632       0.44834080      -0.12041385       3.92345004       2.18611333
O        6.20652807       9.97090129       2.46883869      -3.39159919      -1.59157732       0.55082487
O        0.40150871       5.93632770       7.96987233      -2.01859951       0.68554209      -0.33934943
O        2.91194480      10.05087806       0.51841221      -2.56214912       0.88662557      -0.86079854
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.35547332 stress="0.06934773174041313 0.009063856301154185 -0.008929768568746301 0.009063856301154185 0.05896467383404226 0.015822982760378575 -0.008929768568746301 0.015822982760378575 0.026023719101069535" free_energy=-2695.35547332 pbc="T T T" config_type=melt 
Hf       1.31461770       8.52699102       4.80434471       0.60603031      -2.66051319      -0.94533296
Hf       7.93679719      10.91662535       3.00869716       0.14821155       1.75544067       1.34154369
Hf       9.35996430       2.34600017       1.82919031       3.39973350       2.66563228      -0.81525119
Hf       6.47591182      10.65283739       0.56753076      -2.65236432       3.71143592      -4.24336986
Hf       3.66370884       9.39834822       1.96498493       4.38754524       1.01169598      -0.86263268
Hf       6.84669838       4.36975763       6.00274989      -0.48406365       1.28146867      -0.66454924
Hf      10.38027226       8.30429629       2.15619609      -5.73247627       8.25871286      -4.90453383
Hf       6.90586279       4.74889751      11.06313516       1.49590269      -0.31663466       3.24741893
Hf       6.72195884       7.76337662       2.08773436      -4.72839805      -3.88129269       0.36334369
Hf       6.36029745       1.97843964       8.81709661      -0.69962866      -0.32124455      -0.46460916
Hf       7.35615549       8.49816135       4.99269861      -2.57050461      -1.46860382       1.93604358
Hf      10.60968951       0.89927184      10.18732657      -1.48030020       1.08925264      -0.66552720
Hf       0.66883216       5.11698986       3.44436710      -3.58183726      -2.00258912      -1.48103249
Hf       9.13599911      10.64297114       7.43751445       0.54278275       2.44006424      -0.09839792
Hf       0.92619705       0.72149396       3.83987704      -1.95094151       0.05669716       0.87556555
Hf       1.07707950       4.54869291      11.06485836      -4.37341118      -1.83646955      -0.66525072
Hf       9.95640993       2.89796304       5.62129913      -1.16499361      -2.79619482      -1.46566490
Hf       9.58957027       7.02013895       6.87631046       4.13726042       1.27501238       0.91170014
Hf       4.15086041       1.63786685       4.63466189      -3.94574278       2.86201432      -3.73923356
Hf       4.10965322       6.54226459       4.41689207       2.50104922      -2.47859114       0.79587830
Hf       2.97264735       3.58979060       1.97217452       3.84380816       0.11933025      -0.73196483
Hf       1.91308887       8.12472745       0.11105513       4.92618844      -2.06283440      -8.07620751
Hf       2.13723733       6.88193669       8.21834831      -5.24869329       1.72151172      -2.30278764
Hf       1.22411202      10.47409383       7.48395823       0.78708600       0.20418349       0.41239367
Hf       6.63310772       7.32277167       8.12866602      -3.14274294      -1.46764845       0.59710416
Hf       4.41551564       4.98788622       9.57570147       0.30033882      -0.25128453       0.66593965
Hf       6.21575964       3.87940446       2.60224100       4.70489718       1.88346975       1.18956248
Hf       5.48587483      10.53236642       6.91439781       2.68182938      -2.71305596       4.95361347
Hf       2.51923203       2.99356123       7.80051507      -0.59366122      -0.69620991      -2.81354591
Hf       9.16565206       8.65229526      10.08986999      -3.67195086       1.57777398       2.29816872
Hf       3.18639330       0.52156027      10.20682803       3.25779141      -1.43819148       0.64339137
Hf       9.56970503       4.01028162       9.13849494       1.00045503      -2.36152679       0.97400807
O        1.70698036       6.29667387       4.70454703       1.34201566       0.64328537      -1.21832856
O        0.15159710       8.41072886       0.41339762      -6.52013224       0.56492455      -1.72511755
O        7.59447942       3.97167822       4.08124473      -2.83453391      -0.41515443       2.68715266
O        1.84562936       8.64146067       9.25199636       0.01318613      -1.62394925      -2.33739978
O        2.64414418       6.22206109      10.32756725      -0.71630686      -0.73592775      -1.61494684
O        6.21293326       1.03500859      10.41302651       3.47690595      -0.89842553       2.19789248
O        2.14582179       8.07028402       1.88116812       1.18756548       0.83094783       5.94779148
O       10.01633863       1.48632873       3.52769085      -0.18082700      -2.18672580      -0.14994743
O        4.38418769       4.79944868       3.03645431      -2.09334358       3.59797672      -0.34731412
O        2.75160673       0.66224003       3.23826381       0.07173737       0.27424846       0.68421730
O       10.23475790       4.94864603      10.83523140      -0.43957370       1.37195811      -3.62529591
O        9.31121030      10.59000044       9.81989855      -0.17999284      -2.78315641      -1.67385687
O        1.28093154       0.24767814      10.48580435       2.48090799      -0.92190209      -0.83257871
O        4.78218113       0.07213128       8.87612772      -1.34539195      -0.88115061      -2.52737076
O        9.58633335       0.55646091       5.85625519      -1.42326409       0.11197455       0.52603244
O        6.13223929       7.10796352       4.07041381      -0.81621949       1.22292902      -0.87017887
O       10.19322792       3.83754849       3.89650218       1.84559006       2.79659208       2.55636831
O        0.51588051       2.44596946       6.18627541       2.39069055       0.42964028      -0.27089977
O       10.89144135       1.45188427       0.91609188      -1.15606637      -0.42040023       0.54819981
O        1.68504416       8.41403353       6.60938155       1.90785258      -0.29903583       2.36000307
O        1.67973882       3.29232303       3.23587905      -0.15673988      -1.00923523       1.95260113
O        7.01963112       9.16409381       9.93473352       1.68491950      -0.33611993       0.48751283
O        8.21577917       8.99500945       6.68890036       0.82552137      -1.31689122       1.88815333
O        8.06710164       7.69431020       0.91206833       5.25667863       2.16556488      -3.51318040
O        7.25740801       3.64728356       9.52755004       0.13192971       0.81645262      -1.73729298
O        5.35252028       8.20215329       6.63316203       2.20945640       1.64475245       2.03062563
O        4.75783707       8.03727430       0.99742163       2.31094698       0.12811305       3.47462457
O        4.14654152       2.97222960       9.32910175      -0.72448241      -0.07651917      -3.73932239
O        9.19623304       3.99631230       7.09742106      -0.74763515       1.23575740      -0.17729245
O        7.13102691       5.59261341       1.87284346      -2.63597734       3.34785418       0.05308296
O        2.79264465       5.06962284       7.77198707       0.99804191      -1.44500624       1.97595900
O        5.06945800       4.00645023       0.23501393       0.84106789       1.40688275       0.84827707
O        5.06691719       5.23398722       5.73218887      -0.02148461       0.69535933      -2.30091185
O        2.54591909       0.75571727       8.07161747      -0.51461139       2.39205561       0.89196379
O        1.49578478      10.83522629       5.44065232      -0.85661999      -0.91976177      -0.56056792
O        3.39071085       2.91492558       5.90874716      -1.05958969      -0.95367018       1.24871255
O        9.02951045       2.21677446       9.96241158       2.43628551       0.92004266      -0.80307776
O       10.82641224       0.53603153       8.03442792       0.69814058       1.50930988       1.02904817
O       10.56919508       6.88959912       2.95192218       2.84177120     -10.88773074       4.55136634
O        6.72641424      10.33600154       4.90049472       1.01174236      -0.30351857       0.34088588
O        4.62909797       0.47530854       0.74981991      -2.36585028      -2.15723262       0.21709625
O        5.55821493       5.43786258       8.06500612       1.18708018       1.87708510       0.20513517
O        0.25452440       9.43982643       3.24571698       1.88475080       4.16788450       2.28217297
O       10.87253568       9.35073994       7.87238243      -5.38263480      -3.25564842       0.25292604
O       10.38280397       7.82910060       5.37735485       0.39021839       0.08725425       0.00829808
O        8.85286796      10.75725763       1.04238545      -2.93800397      -1.33647492       3.86974049
O        4.97902730       0.89129163       6.01976353       0.81753913      -0.45118649       1.13484712
O        7.80915206       6.47891160       6.29091691      -1.78669367      -0.73526412       0.71325777
O        7.04497463       1.28108071       2.15466461       1.47752578      -2.73209967       1.16715824
O        8.26597635       8.68220125       3.32072740       0.92600931       1.33045508      -1.79778516
O        1.75762118       5.27929948       1.63475189       1.39563988      -0.27661553       0.83052191
O        6.13107324       6.25304138      10.29375669      -1.76248874       1.96335745      -2.36646169
O        4.94593416       2.62215188       3.12853801      -3.30061797      -3.92076960       1.40156365
O        3.52850091       8.49218935       4.36908530      -1.79401053      -0.79124076      -1.13950861
O        6.75250361       2.65541840       6.86107912      -0.51462519       1.43722344      -0.20994517
O        0.34371985       3.53183735       8.88125834       2.09508163      -0.73375279       1.08650228
O       10.73489512       3.82377043       1.58183762       1.29000617      -0.06786707       0.29627286
O        7.03980369       0.23167572       7.96649057       1.60947275      -0.89389706      -2.29921323
O        8.40485738       7.20972632       8.92660637       2.89698038      -0.24899615      -1.28289218
O        7.79524294       3.49999735       1.39110452      -0.14366402      -1.26392537      -1.35705222
O        2.40899607       2.97929334       0.04574467      -1.06764091       1.51286386       1.58332516
O        5.47383020       9.99289504       2.76033792       2.59926033      -1.00469705      -2.32543383
O        0.21347160       6.08666900       7.58965826       0.27538313       2.13525094       1.29156623
O        3.37664623       9.48867795      10.93479549      -2.02807881       2.50514094       1.91653414
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.09837349 stress="0.08014867117826316 0.010235930825036791 -0.002716749422936031 0.010235930825036791 0.04263156386959058 0.01280990767406909 -0.002716749422936031 0.01280990767406909 0.03800710224419223" free_energy=-2691.09837349 pbc="T T T" config_type=melt 
Hf       1.22609402       8.52143733       4.81701058       3.14310936      -4.47204404       0.66943920
Hf       7.89952556      10.95502882       2.94305215       3.78417192      -3.54575478       3.71009919
Hf       9.47184082       2.26257201       1.77627515      -0.82328593       6.61349703       0.35746984
Hf       6.41325182      10.68957908       0.64164015      -2.17339059      -4.45659214      -0.90531981
Hf       3.70491992       9.46738720       1.91204322       5.65456750       1.50602685       0.19054286
Hf       6.83829076       4.30659246       5.90646637      -4.61694354       2.77807840       6.90138922
Hf      10.34742782       8.40203655       2.13032876      -1.55288342      -3.29474860       2.20073398
Hf       6.80531925       4.74509633      11.06811671       4.66617414       0.81682219       0.74166764
Hf       6.73833924       7.70908414       2.12009896      -0.89614203      -2.27135044      -4.07277718
Hf       6.35905231       2.01441093       8.86806809      -1.31962414      -0.92390983      -1.29788098
Hf       7.34755737       8.49216513       4.93458419      -2.27019052      -1.03190404       3.24068735
Hf      10.59382949       0.91383685      10.12343086       3.03695800       1.96365506       1.62454216
Hf       0.77182632       5.02010776       3.56373188      -1.50089369       2.82332252      -0.56905236
Hf       9.08763409      10.68591298       7.47244753       0.30827256       1.37231639      -0.80673962
Hf       0.88015169       0.73074153       3.79636173       0.77835733      -1.77473769       1.54795325
Hf       1.11028293       4.56423870      11.08990241      -4.29695974      -1.60312971      -0.38124980
Hf       9.89407581       2.90778386       5.57338851       4.20655215      -1.33763562       0.96960724
Hf       9.59240787       7.01994046       6.79922962       3.18784548       1.30211040       5.06566555
Hf       4.21582698       1.63218653       4.60696517      -1.66088626      -2.12799984       2.01064598
Hf       4.20320154       6.51451411       4.39730663      -1.51388576      -0.11428388       1.00465534
Hf       2.96813708       3.58168598       2.00022845       2.80837709       0.52626493      -0.34370882
Hf       1.86322713       8.09845325       0.16920009       2.98544675      -0.44963670      -2.70872147
Hf       2.12208619       6.88782594       8.17622775      -4.31991397      -3.23651535      -4.34991975
Hf       1.23833392      10.54215258       7.44526152       0.43986357       0.37359400       0.00372915
Hf       6.54951383       7.28101566       8.15973850       1.39884846      -1.57301960       0.60677125
Hf       4.41654818       4.99604127       9.62598329      -1.39187716       4.11273038      -1.08291766
Hf       6.26757129       3.85802774       2.61159420       1.96373202       1.13832468       1.41187410
Hf       5.49927412      10.42956441       6.80288839       2.03488392       0.26444242       4.29256334
Hf       2.51584605       3.05563444       7.74211174      -1.96354349      -0.07542878      -2.01778449
Hf       9.14489424       8.79838321      10.08449801      -3.65705187      -6.97199596       2.66302954
Hf       3.18012462       0.47386058      10.16854875       1.56210584       0.35299612       3.51699801
Hf       9.57346233       3.99925431       9.22408671       3.18079798       1.34056144      -0.15298807
O        1.86340874       6.22608363       4.76326247       1.09216060       0.78335256      -0.20061287
O       11.02235160       8.41804730       0.26802165       0.13800856       0.11917738      -0.26137164
O        7.56139295       3.89249763       4.26311369      -0.95725967      -1.45426397      -2.21246985
O        2.22648943       8.30686943       9.23989386      -1.08194783       2.95780171       2.99541545
O        2.54165152       6.08491937      10.37555806      -1.51859375       1.01517701       0.35852497
O        6.46545910       0.91002246      10.72228757       1.86144262       6.16560260      -4.52150855
O        2.19304253       8.40712351       2.27074416      -0.70645953      -0.93142418      -3.86053701
O        9.95509103       1.46651292       3.47400594       0.35977631      -1.31155251       2.24880994
O        4.25471440       5.09382195       2.98963866       0.94383884      -0.84594876      -0.84550007
O        2.83792682       0.42184657       3.56886839      -1.16971802       1.56279239      -1.04948596
O       10.08986333       5.13942845      10.68676047       2.10813119       0.27968542      -0.31288670
O        9.39963867      10.58472788       9.98201912      -0.10455577       3.56300515      -2.58371061
O        1.35728740       0.09820421      10.73802174      -2.73527940      -0.03067085      -2.18060834
O        4.64846115       0.34986846       9.00528512       2.93834807      -0.38426991      -1.93322237
O        9.62067607       0.21790256       5.71555322      -0.77675664       0.59162781       0.50633434
O        6.06041635       7.15032178       4.03867266       2.68287772       1.66669624      -0.27678232
O       10.23183688       4.05341817       3.97794934      -0.65735037      -0.21233822       3.73498795
O        0.74878170       2.59135642       6.37638961      -2.09220263       0.66210449      -2.75296498
O       10.71391693       1.26104442       1.07691933       3.83822020      -4.34355473      -4.15725820
O        1.79191513       8.29727598       6.74677119      -0.29209367       1.37377480      -0.26830900
O        1.54929419       3.33127920       3.23458937       2.90417985      -4.79741963       1.00501964
O        7.01094736       9.09358854      10.14024412       0.80783880       1.41557128      -0.15216835
O        7.97714012       9.26161969       6.89394655      -1.04167840      -3.15694125      -1.59204948
O        8.30480090       7.67221605       0.76735737       2.35412652       2.67463064       0.57081123
O        7.60741320       3.89751640       9.29025532      -3.75269157       0.34745986       2.15401068
O        5.33461973       8.42243083       6.47691938       1.28111330      -2.64380296       4.35368891
O        4.99679790       7.81889646       1.10777522      -0.88245536       1.85433424       2.22042039
O        4.20405848       3.29664914       9.11457029      -0.27153653      -7.23314685      -2.11420517
O        9.35065830       3.71333321       7.29672851      -1.22815734      -0.17009535      -5.07158048
O        7.29321957       5.76413228       1.95401727      -3.47576422      -1.86673697      -0.60050955
O        2.88036771       5.05673449       8.20774875      -0.41154250       0.07478221      -1.31301442
O        5.05121956       3.90544574       0.21850013       1.70620961       0.77479854       1.78359999
O        5.02564668       5.31241894       5.74479764       1.75335533      -0.38694430      -2.22443873
O        2.54000740       1.05215740       8.06681607      -2.04392645      -1.13494359       0.28284799
O        1.60398487      10.77204412       5.47089740      -2.59798899      -0.85673848       0.96426549
O        3.61517287       2.92764831       5.73695416      -2.53734669       1.22165075       1.25085246
O        9.17132760       2.35934404      10.11360471       1.79105097      -3.27085116       1.16933635
O       10.95398006       0.66315339       7.92684485      -0.90185189      -1.31449726       1.79754349
O       11.07712081       6.73129338       3.03429703      -1.77648054       3.76133525      -3.03795376
O        6.18731417      10.02562874       5.08637700       3.31434444       1.32752183      -3.09191235
O        4.30414384       0.45251951       0.83815176       0.51773453      -1.60948650       0.81649953
O        5.58290233       5.07728060       7.97738392       1.47739024       4.00531185       2.18285758
O        0.49428774       9.52428003       3.32331520      -2.77818939       4.05080561      -0.75204274
O       10.49916354       9.01748692       7.98900014      -0.91695816       1.48409522      -0.33468211
O       10.29919542       7.73361181       5.24067886       1.12231602       1.62525064      -0.69743750
O        8.84364860      10.72471498       1.22109936      -2.93693684      -0.84589483       3.00864904
O        4.90407619       0.99643418       6.34515874      -0.92315261      -0.80869945      -2.29912083
O        7.69613603       6.51407037       6.48185028      -1.75088311      -0.54189305      -0.55886275
O        7.05934714       1.25621482       2.39103553      -1.95148527       2.14927310      -0.92424707
O        8.45770657       8.59069635       3.21605891      -0.79880380       1.45914026       1.23083606
O        2.03941433       5.32446513       1.61221855      -0.70949168      -1.20793565       0.53305551
O        5.94678142       6.29876550      10.38611230      -0.01141051       0.10324502      -2.49328332
O        4.82025071       2.54005294       3.05510717       0.18624929       1.62795185      -1.72332543
O        3.69051463       8.55469918       4.44544472      -2.37748914      -1.18590678      -1.26595633
O        6.53654862       2.67182468       7.03014248       0.60450804       3.06607595      -1.60717804
O        0.53020815       3.46767462       8.86264257       1.67416896      -0.44332257       2.07760112
O       10.97118408       3.64159880       1.57096026      -0.50851566       1.14464431      -1.23766033
O        7.06636268       0.49776247       7.76136807       1.73703386      -1.80349036       0.82950116
O        8.56499418       7.28745206       8.94463388      -1.85473003      -0.63873540      -2.87289218
O        7.77803326       3.38987702       1.41802939      -2.06086464       0.75882559      -1.04787737
O        2.26746537       2.91710485       0.21985490       0.31306825       1.40963979       0.64612565
O        5.73558573       9.68830374       2.68582322       2.78690649       1.30877558      -1.86401526
O       11.00562809       5.97733030       7.61968542       0.83342726       1.42627198       0.21176367
O        3.37923414       9.62545213      10.81690831      -1.71786921      -2.40473924       3.31927922
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.0677038 stress="0.054582384678871484 -0.005078806146813549 0.0012119560445404797 -0.005078806146813549 0.05660194122338301 -0.00017271199467498808 0.0012119560445404797 -0.00017271199467498808 0.05086063522716459" free_energy=-2694.0677038 pbc="T T T" config_type=melt 
Hf       1.27562887       6.86482653       4.90782049      -3.65808792       1.83124330       0.99667346
Hf       8.58689384       0.26444230       3.21795395      -2.07634569      -2.93105624       2.02904941
Hf       9.23841702       3.45827499       1.66297988      -0.70106053       1.67891571       0.74899877
Hf       6.46486397       0.48148292       0.26987381       0.56757090      -4.32734766       0.85270937
Hf       3.15748987       9.34511261       3.03281608       0.56060432       1.59056404       1.69480937
Hf       5.74184119       5.56887603       6.47846086       4.16900723      -1.69690799      -3.85972349
Hf      10.95795784       8.02976104       2.36341900      -2.28484646      -1.56215229       3.00891581
Hf       7.30599251       5.46682133      10.93161755       0.29639419      -1.41520069       1.43429123
Hf       7.23513614       8.36150824       1.48592375      -1.06332062       6.21480392       7.55980902
Hf       5.69809896       2.26363443       8.21387325       1.00748510       2.02542978      -3.06440346
Hf       7.86132192       8.13514418       4.86596562       0.09103344       0.73078438      -1.57033133
Hf      10.71545741       0.42739759       9.43736381       1.62891585       0.43903101      -1.98729797
Hf       1.70574467       3.74113156       5.01836812      -2.04934659       2.85694047       1.25005180
Hf       8.88983724      10.85370921       7.08492424      -0.94602409      -0.05562508      -1.57775903
Hf       0.49004761       0.25356272       1.38644264       4.43933556       1.30665303      -0.17284890
Hf       1.57373422       5.03551382       1.68293875       0.45996102      -2.53290334      -2.26194481
Hf       9.07977927       2.76291406       5.80389351       0.15288847       3.76561361       3.02697696
Hf       9.45591538       6.43735419       7.23996652       1.31363065      -0.09282788      -5.04098807
Hf       1.19779006       0.99687148       4.17009908       0.51455898      -4.30361721       2.25683538
Hf       4.68929470       6.20212854       3.37403055       0.41697317       2.21306380      -0.04717947
Hf       4.07155265       1.89609667       2.56034581      -2.29647187       1.65406352       2.48427980
Hf       2.70077476       8.18053331       0.15021923      -0.87116359       0.83409500      -1.48733325
Hf       3.31780238       6.28326003       7.72878354      -7.73341159       1.59108456      -1.39376030
Hf       1.92334888      10.03402759       7.47489693      -1.71172379      -1.24353723      -4.32566653
Hf       5.44250680       9.10923940       8.10730484      -1.04738071       1.96123995      -2.45333578
Hf       4.00152533       4.80268038      10.11952928       0.24951783      -4.94669563       2.98659594
Hf       6.79948220       3.46870616       3.69987383      -2.28787960       2.94832937       2.45976660
Hf       5.61161349       0.19398579       5.45422588      -3.77818686       2.03914943       1.40448218
Hf       2.62319909       2.47756854       8.23773270      -1.14110234       0.96479879      -3.99749179
Hf       9.45108011       8.59427803      10.58762591      -1.30517161       2.02434151      -4.97755761
Hf       3.39377504       0.29638293      10.42307159      -1.48599372       1.60796614      -2.08124920
Hf       8.74335143       3.26818090       9.37030161       1.53314203       1.63632097      -2.50962283
O        2.44564568       5.74300991       5.82912673       4.74045496      -3.64350441       1.32672571
O       10.74893842      10.05747729      11.02371892      -1.36617158       0.69619617       1.55017159
O        7.06204180       3.69622861       6.06411134       2.18754856      -1.68192131      -3.34314480
O        1.61223955       9.41458444       9.89852410       2.90887529      -0.39886547      -0.09705901
O        3.48787807       6.66198116      10.06715094      -0.63948235       0.89340169      -1.05570313
O        5.60666714       4.60717865       0.22810925      -1.27692000       1.55502337      -1.93990198
O        2.07140961       9.66003188       1.40366120      -1.22056847      -4.17941231      -3.56004048
O        0.68524221       2.05354104       2.60924032      -2.79133738       1.10646375      -1.70376954
O        5.28003457       4.77430855       4.55280731       0.99199461       0.38819255      -0.04512487
O        2.25952892       0.19726725       2.48346879      -0.21187451       1.83580974       5.25640292
O        1.14100886       6.91381712       1.14463631       1.53409165       1.40521136      -1.10069773
O        7.52123874       1.45537643       1.44628048       2.96849339       0.65712203       2.67446072
O        2.86352746       0.32296969       8.16006217       3.27078884       1.75992284       3.53089555
O        5.70006130       0.67257246       9.05214831      -0.00469091      -4.24975273       6.51351577
O        9.15377704       0.62295364       5.12984544       0.51804254       1.48512951       1.60559164
O        6.64400784       7.34796390       3.15006269       0.05588672      -0.66380034      -1.53242833
O       10.83119797       4.14855852       4.69859847       2.16585401      -2.94687478      -0.43448691
O        8.94746649       1.75154843       7.89528298       1.57982981       0.33509449      -2.03205183
O       10.01558310       1.96279100      10.32665911      -0.41473623      -0.18896016       1.92778806
O        2.40601384       7.98419797       7.14665023       0.31301958      -0.14865371       1.00619389
O        2.62992983       2.18987181       3.97174175       1.40846981       2.51286175       1.23446581
O        7.73045020       9.87677038      10.94479680       1.65060484      -1.27329469       0.39410336
O        7.72337746       8.66518050       6.64895452      -2.79838237       4.56516187       5.45910165
O        9.39732001       7.47660314       1.06766088      -0.47663053       1.58202202      -0.96442344
O        8.84667859       5.30826344       9.74060134      -0.51515139      -0.30357778      -0.31902257
O        4.50331267      10.19492546       6.78229052       3.03119742      -2.83359519       1.42287670
O        4.30056926       8.05607578       1.66876539      -2.80294000      -0.23971280       0.17691796
O        4.58766208       1.97279653       6.70296642      -2.08156305       0.98120894      -0.09324988
O        9.59577352       4.48484897       6.97862952      -1.66680819      -3.19570041       0.81990677
O        6.97375660       7.46505034      11.08379324      -0.57623491      -4.36115516      -4.72447022
O        2.21041271       4.62558049       8.07097413       2.82069733      -1.41940421       1.94571586
O        3.94044513       3.87811867       2.29283676       0.52327011      -1.26198622       0.81553679
O        5.03870708       7.08563745       7.55327267       1.92781939       4.59360301       0.61335650
O        2.28394152      10.64901667       5.60883986      -2.19490397       0.34464203      -0.91218250
O        1.29628517       8.53616062       3.81015477       1.16311092       1.09995683      -1.61666751
O        1.32475564       2.44051362       6.26903069       0.58093304      -0.35401601      -0.27242369
O        6.98879289       3.65777149       8.73173554       2.35776694      -1.74751404       1.86992610
O       11.10621961      11.02090075       7.19427605      -1.17819942      -1.39030086       1.90383129
O       10.29252510       6.82302609       3.62120774       3.01420230       0.79660755      -2.22295782
O        7.01459014      10.36764382       4.73563562       2.32015712      -0.94998928      -1.66681036
O        4.01750287       2.60722677       9.68000053       0.05848767      -0.58983365      -1.52488531
O        5.33217854       4.85794642       8.25308034      -4.63769877       0.17337239       0.52743954
O       10.53022924       0.03804459       3.11490547       0.51464802      -0.56722151      -1.17555236
O        9.17251032      10.43245311       8.92030903      -0.17650017      -1.01822850       0.62889568
O        9.60581438       8.11656774       5.51654200       0.96383131      -0.61797211       0.37894312
O        7.95845793       3.40836327       0.12268868       1.76431848       1.33051500       0.61614635
O        4.33497617      10.63677000       3.71749759       0.88652913       0.99981900       0.89133212
O        7.39915031       6.44536528       6.13946309       0.55690000      -1.24874900       0.06860199
O        8.46009399       2.44366745       3.70768233       1.00188117       1.16486772      -0.69629777
O        8.68411394       9.30907190       2.98295367       0.07764089       0.00453057      -0.97069337
O        2.32110107       5.90406918       3.34272148       0.57946050      -0.93883934      -0.56742772
O        4.38414526       9.72583239       9.68616146      -0.08623496      -1.39121494       1.14891749
O        4.58685390       1.03845333       0.91413486      -0.09939878      -1.03017330      -3.38990015
O        4.75756816       7.44318466       4.76392958      -1.62343662      -1.23217613      -0.29816243
O        5.51050891       2.06588924       3.99990176       0.62987938      -1.19122724      -1.17310580
O        1.19313406       1.56600737       8.83729051      -3.29272136       0.64572526       2.45754174
O       10.77810098       4.65501163       1.46549537      -1.13550455      -1.64021875       0.02855839
O        6.82081006       0.78053029       7.07590771       1.44456625      -1.40429368      -2.55568960
O        9.82051045       7.58527606       8.62864308       0.01017081       2.42268932       4.67695600
O        7.78111279       4.94909310       2.35994328       0.67165638      -3.56020709      -1.04420790
O        2.49792383       3.95581153       0.09852766      -0.15393936       4.03126529       0.73596966
O        6.17148503      10.35380857       1.80248759       1.45100698      -1.41968653      -1.74485270
O        0.18818118       6.21793514       6.26965248      -2.50229199       1.13449638       1.75049860
O        1.84681152       1.23724629       0.39608508       0.31673452      -2.02543988      -2.56564489
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.6954393 stress="0.0022534732395465998 -0.0062325279500171325 0.003467228386609597 -0.0062325279500171325 0.04923405176179189 0.0035157461710977928 0.003467228386609597 0.0035157461710977928 0.028784754921072433" free_energy=-2694.6954393 pbc="T T T" config_type=melt 
Hf       0.40547683       9.05038268       3.67056598       0.37949572      -2.49163206      -1.05987663
Hf       8.72778564       0.58251852       4.29597335      -5.57970514      -2.89359205       0.16208340
Hf       8.99817006       2.90039089       0.70578366      -3.97367163       2.10897632       1.20020961
Hf       8.16213425      11.09746122       0.11168769      -5.21025049      -2.50636875       1.76412028
Hf       5.09676419       1.32020749       1.06466266       0.82388023       0.46745820       1.21423613
Hf       6.93709077       3.74562073       8.56829418       2.40282066       0.04738928       2.06472411
Hf       2.55042513       9.85004745       0.46071332      -1.11658850      -1.15551280       1.53602613
Hf       4.78430798       8.59065747       9.74814259      -0.53523464       3.99450769      -1.80525978
Hf       6.33106224       5.02174154       2.56913975       4.81240436      -1.35066751      -1.88837547
Hf      10.50730315       3.61191097       8.12012055      -0.08592396       1.12777777       1.96442847
Hf       6.47996224       9.09243548       2.59960499      -0.14982038       0.62430770      -2.82055273
Hf      11.09755852       1.51459959       3.30171600       1.60975985       3.42875898      -2.23437375
Hf       0.48351280       5.49780728       4.45898941       2.17437472       0.47710394       0.88365974
Hf       9.81624788       7.14812540       6.68169288      -0.96801451       2.06250419      -0.87005455
Hf       1.13978349       3.09967668      10.96238058       1.85361637      -1.80209859       0.86164805
Hf      10.81096808       6.30984879       1.63276723       2.58793844      -2.16399617      -3.42418344
Hf       8.72095038       3.70096435       5.38604583       2.59383178       3.80684933      -7.15760112
Hf       8.11358840       6.94876252      10.12499100      -6.25690695       0.32051433      -3.04708151
Hf       3.70436777      10.47417125       3.69617196       3.48730893      -0.98906205      -0.15421039
Hf       4.16546541       5.42434478       5.06682500      -0.33867087       3.17751330       1.78974557
Hf       3.04415395       3.25512605       3.47396929       3.49518212       3.86434284      -7.60260561
Hf       3.02371857       5.84200974       1.21054179      -1.55425956      -1.44301654      -1.48205932
Hf       2.74441848       2.63396226       6.59138925      -2.96668774       1.69061929       0.51263294
Hf       0.16743635      10.84012898       9.92956825      -2.08013368       1.45862155      -2.44126177
Hf       2.61338026       7.58125385       7.32589574      -0.08917885      -5.48426679      -0.05910076
Hf       0.09666550       7.43764163       9.61829875       7.42550513      -3.45067767       1.87457379
Hf       5.50720591       1.81300795       4.75154740       1.56022346      -5.57700568       2.12027249
Hf       6.76728799      10.54890788       7.52314599      -0.96153391      -3.11062080      -0.11573728
Hf       4.48478787       5.38283169       8.86732145       1.20057675      -1.27359599       0.52132337
Hf       6.40716552       6.37572272       6.40033825       7.27281003       9.80149556       3.11080238
Hf       4.45904117       1.39054093       8.83947378      -3.68083747      -3.59474379       2.67702127
Hf       1.33360356      10.50220319       6.59653919       1.88696605       1.30262822      -1.24769597
O        9.59063258       7.59728870       8.91925350      -5.16500969       0.74766788      -2.18693412
O        1.93680703       9.19402089       2.20508594      -2.20667276       0.00276473       2.01037289
O        8.49098175       3.19544426       7.11817388       0.00934525      -0.27844188       3.91032379
O        4.59493597       7.18405636       6.13978254      -1.20344607      -0.91361584      -0.68648438
O        2.95331594       8.23141149       9.11772223      -0.07090288      -1.26348758       0.21066060
O        3.29957382       5.46975856      10.19996478      -2.62535622       0.52610847       4.22195854
O        3.48672868      10.92884126       1.74501573       2.13052332       2.82234989       0.45816624
O        9.27123347       1.70134803       2.54353899       0.32516599       0.93134335       0.38924216
O        4.34297594       3.42906078       5.34382409      -0.01534705       0.46104485      -1.04963191
O        8.44347955       4.22485173       3.46120723      -2.13995634       1.62334423       0.92082910
O        1.35930417       6.91282790       0.38146554      -1.40713524      -2.50717636       1.53141610
O        1.97577576      11.09232516      10.03522297       0.21871939      -0.78336716       0.99732101
O        9.94073684       0.60715149       0.36275358       2.01751445       0.05166121      -2.30849326
O        1.09518710       2.08347212       1.56669869      -0.32186484      -0.63164827       0.86718644
O        7.55154825      10.30734769       9.50381188       1.31906534       0.65263437      -0.57574488
O        2.28963039       4.87439124       4.96905208       0.99283251       0.25328304      -1.48580405
O        5.48711919       2.99669396       2.24619894      -0.50429323       0.55802248       1.48060092
O        0.64881175       7.55462344       7.36568152      -0.57230720      -0.47591075       2.56078163
O       10.70458550       3.88714132       0.41789711      -0.50516872       1.84547298       0.52846086
O        3.13587822       5.52074482       7.30806760       0.82858274       0.40259814       0.20738315
O        2.04768422       2.50505655       4.61197171      -6.52035270      -4.78481145       4.60209215
O        3.64996699       1.59071809      10.86821835       3.00917922       0.39084219      -1.58072901
O        7.53926159       4.25424022       1.17804856       1.58236777       1.07385574      -0.75778597
O        9.49463707       6.68820059       0.20876362       2.25333431      -0.84477060       0.09527241
O        8.85141978       3.41159541       9.43634116      -1.54124137       0.38678061       1.92905408
O        2.65455436       9.21459866       6.65718554       1.04846688       4.01313455      -1.60420641
O        4.13421210       8.81759155       0.36114757      -0.08310642      -0.79897043       1.37694461
O        7.18493685       2.49224385       5.06856386       3.83432024       0.67976683      -0.32072211
O        7.23488845       6.09082561       8.53356971       4.10420455      -3.20147452       1.72377213
O        4.35208211       5.66654342       2.78850493      -0.95017463      -0.62389253       2.26556653
O        0.18546087       5.15116585       9.08133409      -0.78948272       0.36764495       0.31276030
O        7.31604715       1.99869375       0.34682381      -0.27698769      -4.01216566      -0.94408189
O        4.72845213       8.76099996       3.61233727       0.24227867       1.18948788      -0.83105456
O        0.00069232      10.25691459       7.85911355      -1.68174997       0.27467804       4.39915546
O        6.27727948      11.03585619       3.60097663       0.72522561       0.11735558      -1.83410370
O        6.07263970       1.39886947       8.01410162       4.03571765       1.21679507       0.20135415
O        7.25108335       8.37440136       7.38922885      -1.20540773       1.52834049      -0.72819134
O        4.72778347      10.29072037       8.63138394       1.48282245       1.40112371      -0.07148088
O        1.31932257       7.62400098       4.61850952      -0.58529986      -0.55265935      -0.00064777
O       10.40232521       7.78364005       2.61709580       0.52699399       0.61914515       1.38731108
O       10.90224895       3.89566724       3.84448516      -1.23163874      -3.35726848       0.36896664
O        5.70192068       4.02992226      10.13966820       0.77968792      -0.17097785      -4.00074561
O        2.17366369      10.78772953       4.71879404      -4.59202463      -0.20953016      -0.34652484
O        0.45469067       8.93164868      10.87624233      -0.85773700       3.65912104      -2.32638628
O        8.41953258       5.94415997       6.11372394      -0.16313443      -1.23281783      -0.48153312
O        0.17476823       1.95612667       9.39612963       0.78542822       1.44829924       1.54816728
O        3.99442615       1.55014901       3.71719603      -2.75489194      -2.02036520      -4.05839809
O        5.01578365       0.12411775       5.75525103      -0.78232133       2.04021264       0.09953644
O        7.63371561      11.09372724       5.91110893       2.39562264       0.13966406      -0.37563950
O        6.53844698       7.10823277       1.55031429       0.19810410       0.01384417       1.89628919
O       10.75009925       5.19285966       6.15747384      -1.53921191       0.94604893       1.29433734
O        6.36290557       5.53160029       4.77977005      -2.78554311      -2.14623988      -5.24132801
O        4.18925910       3.09054763       8.02875582      -2.25922760       0.36667020      -0.56173034
O        5.71221956       7.02443773       9.79391436      -0.16384488      -1.91867281       0.52017126
O        3.13126310       3.95177877       1.25120028      -1.72311008      -0.24098384      -0.21142779
O        2.31176109       0.86576873       7.34795834       1.68730421       1.29371541       0.26288003
O        8.17282778       9.58349952       1.64515174      -0.27354132       1.01110436      -0.45145967
O       10.32015907      10.72024703       3.29648230       1.10126617       0.73822094       1.85729908
O        5.75345819       4.98464675       7.26525083      -2.02744521      -6.55153554       1.15652695
O        1.19093013       5.08905255       2.44359825       1.10064661       3.23130401      -0.98636309
O        1.00028834       3.27442969       7.11474714       1.83541803      -1.17001620      -0.51153541
O        6.14989515      10.74348680       0.69677535      -1.44330401       0.61767620       0.79263960
O        9.76243746       8.54251749       5.30566898       1.69131225      -0.72990959       0.40399885
O       10.08751945       1.56277445       5.09120461       0.68751275       1.30307089       0.88289132
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.14808189 stress="0.045924762710156254 0.003723023549689285 0.01109250953314123 0.003723023549689285 0.03525335292422213 0.0013063970181732415 0.01109250953314123 0.0013063970181732415 0.034250300190124955" free_energy=-2692.14808189 pbc="T T T" config_type=melt 
Hf       1.61211092       8.09207828       4.28377155       3.82082391      10.29945132       2.21096888
Hf       8.42022690      10.97870589       3.74918309       0.89286028      -1.20608348      -0.36193472
Hf       8.62842137       2.84057460       2.79011172       2.34908549       3.02882231      -0.44153136
Hf       6.58570882      10.92501976       0.61749358       3.95230012       1.39291020      -0.92566167
Hf       4.20903681      10.32348340       2.42981976      -5.84847646      -2.12556377       5.23160017
Hf       6.90032264       5.01241023       5.88162781      -0.86566853      -1.86419260      -3.44379718
Hf      10.08554900       8.64065783       1.84206411      -1.26643545      -3.52017424      -0.36729693
Hf       8.31866126       5.31561187       0.42031863      -2.32974098       1.44124896       1.41018057
Hf       6.82652492       7.84725663       1.54260521       0.56709517      -0.73587196      -0.43388341
Hf       6.90229953       2.34367695       8.78749875       0.39208726       1.05408112      -1.60992910
Hf       6.96248559       8.05339846       5.06420021       1.34249063       0.20667063       2.30560097
Hf      10.33153003       0.88381480       9.80149049       0.63815989      -1.28445476       0.36089369
Hf       0.24232671       5.42069311       3.35683975       0.78598467       0.89016854      -0.55005393
Hf       7.89210027      10.65193769       7.21358492       3.57227885      -0.60584958      -0.17244792
Hf       1.00057313       0.04227528       4.49664457       3.11108275      -2.82709594      -2.58248737
Hf       0.24156063       3.72046082       0.30867192      -2.17841258       0.45187044      -0.29415706
Hf      10.77006279       2.36157107       5.16399511      -1.13447318       0.63410984       2.33321502
Hf      10.28010426       6.86800447       6.32759096      -1.29153128      -1.77437876       3.04190087
Hf       3.86781357       2.00305118       4.43889869      -1.77064566       0.44484257       0.48527776
Hf       4.02072801       6.13343722       4.11483148      -0.49640421      -5.27562932       3.33758176
Hf       3.21555708       4.10902087       1.18805865       3.57398942      -3.72744563       2.85955137
Hf       2.38577263       8.22048648       0.80858000      -2.58329140      -1.42866165      -1.06679210
Hf       2.28589853       6.22218516       7.73305644      -0.14200203      -0.29842678       1.77391833
Hf       0.85310909      10.07682392       7.70538494       1.18104380      -0.40098901      -0.18690732
Hf       5.90240673       8.17539070       9.27469742       0.99016797      -2.59626267      -3.03609096
Hf       4.82198780       5.07001693       9.46952904       1.02489557       0.99623901       0.95199427
Hf       5.88174010       4.32822077       2.63325716       3.60165896      -2.11457274       4.32079412
Hf       4.72189888      10.70987984       7.46287307      -2.63626346       0.92870331      -0.52000281
Hf       2.63498480       2.36612365       7.76586778       0.85310347      -0.74485261      -3.50571053
Hf       9.38680364       8.64027196       9.75196875      -1.64712863      -3.39150291      -3.84631427
Hf       3.02943310       0.65869666      10.30492983      -0.06610491      -1.54243786       3.89385489
Hf       9.95577647       3.96578408       8.28638396      -0.63481545       0.32722796       2.48572078
O        2.07423377       4.24481527       3.10781951      -1.01482833       2.55989273      -0.78491545
O        0.59267345       7.93665657       0.27292268      -0.00543632       1.87973174       1.48158636
O        7.30918178       3.56768278       4.06708648      -0.01960526       2.88456385       2.24705119
O        1.63131593       8.64660873       8.65051208       0.29478974      -0.63903251      -0.97284129
O        3.30507743       6.15024815       9.60064656      -2.84680949       3.02401524       0.76582135
O        7.27709420       0.82442014       9.93953736      -2.43925435      -0.96109739       2.45140666
O        1.37526716       7.10654622       2.87090010       1.48391758      -2.57865991      -8.41477052
O       10.36972901       0.91061493       3.61608768       0.63424715       0.70502814      -1.23483958
O        4.58120102       5.60902302       2.24374521      -3.33539786       2.29482665      -2.39115841
O        2.06170553      10.11032836       3.18162012       0.43224778      -0.40430910      -0.52763199
O        9.29383823       4.45081248      10.24413409       2.51330404      -0.70937661      -1.82504795
O        9.47317137      10.51192671      10.73278316       1.44558710      -1.12793513      -1.09450332
O        1.27104452       0.05914385       9.85824759      -2.02420177       1.87348533      -1.62721883
O        4.71648503       9.59130868       9.33174098      -2.22366834       2.94913896      -0.69731438
O        9.38243999       0.90277500       5.57855567      -2.02842630       0.62285790       0.92865188
O        5.92598050       6.42393357       4.78909393      -0.42030156       2.88955826      -0.95347774
O       10.14822678       3.94932482       3.79145248       0.06218029      -2.98153203       2.71680780
O        0.52158204       1.42158109       6.91472926       0.81310261       2.64334497      -2.42785999
O        9.63034949       2.71278574       1.10081199       3.78668752      -0.72271336      -2.18534818
O        3.25249004       5.98891431       5.98963684      -1.83714641       0.80027847       0.48049875
O        1.81497463       1.96572646       4.07329551      -1.03899551      -1.10636648       2.14045116
O        6.69117715       9.20576640      10.86952980       0.14782717      -1.11092546       1.97160245
O        7.50192054       9.16068306       8.56365918       2.50873918       1.38135146      -0.07508105
O        8.95368829       7.38412434       0.24779465      -1.08009932       0.79178162       0.66360706
O        6.47334757       4.07308858       9.50321708       3.40520400      -3.04579447      -0.39778457
O        5.57675950       9.06085784       7.06701980       0.93582030      -0.00565120      -1.96357546
O        4.99586310       8.72159305       1.78823192       1.33941106      -2.95323952      -1.26769640
O        4.27998704       1.33922301       8.86125504       0.16592936       0.89022608      -0.10531737
O       10.40228178       4.29623715       6.52593773      -0.08494636      -1.52646548      -2.94267757
O        7.36302685       5.97396065       2.14080847      -0.81454643       3.06284235       0.03506558
O        2.31009187       4.26565762       8.17789908       1.22988675      -0.92372346      -0.77109160
O        4.37628367       3.62257373      10.79009885      -0.02334983       1.55829523       0.56536610
O        4.99958541       4.33996595       4.64473573       0.78090996      -0.51922384      -0.04230689
O        2.59238208       0.29538071       7.33758515       1.28043241      -1.80862662       1.80176626
O        0.93775851       9.54042973       5.78363708       0.87740287       1.56689736      -1.41167538
O        4.06242071       2.62535370       6.27398269      -2.72874770      -1.02847538       1.89848203
O        9.09726075       1.89710889       8.67496822      -2.54252245       3.45146301      -1.39142442
O       10.15040316      10.79278573       8.29430553      -1.26943355      -1.43805327      -0.23931129
O        9.94870417       7.29302064       3.35674056       0.20350995      -2.70192713      -2.15221814
O        7.98202481       9.84029060       5.44497931      -0.57937021       0.95678819       1.84772606
O        4.76819959       0.37109646       1.15485267       1.36287516       2.85435681      -5.69077650
O        5.16178441       6.41614263       7.98377345       1.98441843       0.34816354       0.45364689
O       10.80581959       9.36324042       3.27766205       2.22716396       4.84584601       3.11225940
O       10.26711495       8.45692261       7.15893056       0.34355835       3.22304913       1.00223713
O        0.71476221       6.78290209       5.06316300      -2.90884321      -5.27929528       4.08702080
O        8.39016586      10.00298599       1.56997204      -1.83628999       0.02290739       2.41212557
O        3.42188429       0.04835325       5.00159496       1.53347525       2.28140710      -0.99395412
O        8.35460333       6.59705024       5.70386169      -2.69273671       0.01735497      -0.24081581
O        7.53849107       1.37485485       2.79477583      -0.56325928      -5.43469455       0.50146135
O        7.78649121       8.63826108       3.51581061      -1.88531661      -0.84955286      -2.92509818
O        1.87454089       4.88717007       0.32840898      -4.74635726       1.60252505      -1.78060736
O        6.20684374       6.36627966      10.89903458       0.24684628       1.56880650      -0.63388506
O        4.58143472       2.95289919       2.57978785      -1.84700049      -2.55490835      -0.13805466
O        3.62699625       7.90154589       4.06818911      -0.91006259       4.13368182      -0.13604022
O        7.13950762       3.57282528       6.99390796       0.90802632      -1.54650285       2.45651499
O        0.17167426       3.07046336       9.36683766       1.06519785      -0.90307076       1.84852094
O       10.57222207       5.06169249       1.67280403      -0.77071445       0.05402374      -3.80357820
O        6.45203527       0.73667654       6.83350758      -1.30385546      -0.36092105       2.56240987
O        8.84692862       6.88658302       8.53598734       0.44926337       1.21970775       2.13814454
O        7.33764280       3.66150002       1.57815708       1.55153669       0.38177956      -3.90287968
O        2.45030923       2.22742512       0.18996169      -1.78458811      -0.32135639       0.36842801
O        5.68834700      10.73350203       3.33362864       3.71683260       0.43183744       2.08460347
O        0.24449187       6.11797218       7.94005843       1.52016062      -0.62359068      -1.03094085
O        2.75014656       9.98509620       0.41683480       0.59790583      -0.23669313       0.49239998
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.72333455 stress="0.0801335043485363 0.011317398565550208 0.017722129159407095 0.011317398565550208 0.05564373449381942 0.01273777573274648 0.017722129159407095 0.01273777573274648 0.08023428584035422" free_energy=-2695.72333455 pbc="T T T" config_type=melt 
Hf       1.55574669       8.25915153       4.38185192       1.34115170      -4.05496175      -2.18886731
Hf       8.48874372      10.91974120       3.54254143      -1.05472992      -1.07638126       0.00584914
Hf       8.71357818       2.85989246       2.84114929       0.39850630      -2.77330172      -2.89798697
Hf       6.59517476      10.91054372       0.45923160       1.71203681      -1.98681930      -0.76174487
Hf       4.22350352      10.30882575       2.30167191       0.27508006      -2.97644622       1.55256078
Hf       6.84013692       5.21127238       5.78635594      -2.45083292      -4.09991589       3.08457456
Hf      10.21166086       8.59910919       1.90826926      -2.21685523      -1.94774696      -1.94987429
Hf       8.08074108       5.21663447       0.29011336      -0.07001972       4.62322585      -3.12552410
Hf       6.77055789       7.87709163       1.62594795       1.83512809       0.69021177       1.20907008
Hf       6.83359333       2.45161068       8.74186026      -1.54265619       1.35354048       0.33671033
Hf       7.09309973       8.06673355       5.11934229      -1.04280890       3.33304374      -2.45073081
Hf      10.44748696       0.87397787       9.91799813      -7.16463002      -0.24787362       2.11955169
Hf       0.17350932       5.44792221       3.26673605       3.37675932      -3.27735253      -1.69223658
Hf       8.13277375      10.63839212       7.19996504       2.76239845       0.15710964      -1.72187400
Hf       0.84766324      11.03302069       4.43787981       2.01111348       4.02205791      -3.87747905
Hf       0.08257922       3.72380703       0.05376776       1.46904957       1.03508100       2.86848071
Hf      10.56761994       2.45908618       5.18303962      -0.92797137      -1.13747694       1.45967681
Hf      10.18010687       6.91632639       6.44881446       2.91533117      -0.09462455       2.74212982
Hf       3.72495365       1.93582692       4.55465502      -3.47381608       3.46788577      -0.28480271
Hf       3.97485393       6.12692740       3.97320815      -3.92522103       0.55300806       2.19699782
Hf       3.27886543       4.06778302       1.19607286      -4.72378169      -1.20178447       0.50805945
Hf       2.21289787       8.22030532       0.83704836      -0.28400732       0.46875797      -6.93494895
Hf       2.39974072       6.16271108       7.85078422      -1.88469004       1.96448210      -0.43955329
Hf       1.10725028      10.22972903       7.86148486      -0.86462763      -3.96829801       1.33877526
Hf       6.05782256       7.97494307       9.22004762       1.43792562      -2.10815132      -1.61641784
Hf       4.62296803       5.03537364       9.40603453       3.27966173       2.07738409       1.36423285
Hf       6.01993991       4.34682154       2.92758522      -0.64201797       0.02285428      -0.48703694
Hf       4.77518525      10.58958903       7.44920143      -0.04642570      -0.32508593       2.56575644
Hf       2.60345737       2.28484211       7.68820347      -0.27742304       0.00468403       0.81601492
Hf       9.35540771       8.48263177       9.86522658      -1.04827174      -2.00389961       0.92603945
Hf       3.16943253       0.63726773      10.40970396      -0.24924335      -0.36016406       0.69822591
Hf       9.90268937       3.85182059       8.37896117       1.40457452       0.79403915      -2.11671272
O        2.32503942       4.84112072       3.35337669      -0.91752797       1.40677958      -0.47070691
O        0.31784941       8.57278735      11.01683278       0.72395288      -1.42614661       3.59218289
O        7.39211711       4.02220018       4.34375690       1.56157629      -0.62772021      -2.62182769
O        1.87905538       8.76884533       8.80768587      -1.49701428       2.48892086      -2.93354529
O        3.23620183       6.87111309       9.60493101       1.16099231      -2.51433404      -1.62811627
O        7.21178274       1.09829117      10.51901400       0.81197641       1.38377801      -1.81128568
O        1.39243007       7.39325672       2.20859698      -1.92635556      -0.33656706       4.14507111
O       10.48231707       1.15100107       3.31112396      -2.01705376       1.87071848       2.71677248
O        4.38105485       5.58914146       1.96264671       2.31240092      -1.21218207       2.13292450
O        2.00457300      10.09859229       2.82577267      -0.92212112       0.30386284       1.86791045
O        9.33582683       4.42022828      10.15549445       2.90908425      -0.96187362       0.07337453
O        9.82687032      10.36353898      10.76397405      -0.56760941       0.15855868       0.90185694
O        0.99713772       0.34714215       9.63599949       6.48060487      -1.71215374      -1.50775455
O        4.97676528      10.45892358       9.61693210       0.69308424      -2.75811935      -3.47196491
O        8.71502058       1.30829004       5.50666587       3.25742714       0.29750721      -0.41551077
O        5.89919403       6.69350404       4.30387037       1.17305278       1.78055620       0.98490513
O       10.09966882       3.83872065       3.76663191       1.35483526       1.22343547       0.01289273
O        0.95642003       1.61435484       6.28462324      -1.45225781      -0.77470194       3.24135703
O       10.04687195       2.25395145       0.97328383       0.36558362       1.42121638      -1.28170593
O        3.16675021       6.21371911       5.92858763      -0.02609054       1.05421295       0.55615251
O        1.69923696       1.85106876       4.26051901       1.28529884      -0.23667363      -2.14893387
O        7.29250748       8.56038128      10.89767304      -2.53227783       2.48110131      -2.05329640
O        8.07771809       9.10608046       8.41588402      -3.10951800       0.45009903      -0.42316637
O        8.98781208       7.16744204       0.51825516       1.40917922       2.00152421       1.47078865
O        6.73633291       4.01262083       9.90055808       0.04116401      -0.58363451      -0.94055108
O        5.44430231       8.70692663       7.07170545       0.44029611       3.12018476      -0.02271094
O        4.78995453       8.17753121       1.84746841      -0.46380976       3.32720885      -1.28705766
O        4.50855902       1.65887270       8.75156212      -2.19682830       1.27805357       0.22678761
O       10.12131090       4.11277617       6.27729703      -0.16937150      -0.67432098       2.36939766
O        7.45488586       6.20321307       2.28471481      -2.03986184      -3.14734134      -1.93578087
O        2.96113787       4.30780183       8.38750664      -0.16910859       0.23333854      -0.58916756
O        4.45409805       3.82345976      10.88756242       0.27962717      -0.00074417      -0.41717549
O        5.11432220       4.62896046       4.83138409      -0.62254419      -0.52730734      -1.35662126
O        2.83317419       0.12416729       7.65669269      -0.32784767       0.42086871       0.59635598
O        1.22621854       9.50251365       5.74204501       0.55131544       2.24874200       0.94271658
O        3.58990600       2.84316040       6.29995921       0.75531902      -0.18756086      -1.48716288
O        8.79773654       2.32869419       8.47863789       0.68267616      -1.26012910       0.58964961
O        9.75941314      10.81137428       8.41447727       1.57941125       2.27014044      -1.67806622
O       10.31305889       6.95624813       3.13830552      -2.51969554       5.43079795       0.35038959
O        8.01138698       9.92483495       5.16581128      -1.01837275      -0.61852447       4.47956112
O        4.70417093       0.41926454       0.43439158       1.05558149       0.48479737       5.71285367
O        5.91490932       6.43431787       7.97981133      -0.75390331      -1.51730854      -0.79173198
O       10.34149858      10.04892615       3.68186220       1.67101089      -4.00332772      -1.24341012
O       10.32412085       8.77615710       7.00263903       0.10753924      -2.04668842      -0.47664179
O        0.66748383       6.30580448       5.37258501      -1.46724300       2.75921845      -2.69074534
O        8.21339774       9.82036406       1.61692098       0.68826799       1.95337945       0.29117271
O        3.51749449       0.21455590       5.08304090       1.52864777      -3.25751039       0.05853823
O        8.23202073       6.65452565       5.74440144       1.24138930       0.14394177       0.51508706
O        7.37719433       1.33309806       3.05176262       1.96151840       2.39773563      -1.27194550
O        7.79724827       8.45906778       3.31518715      -0.46828273      -1.45351662       1.91948739
O        1.75419132       4.88975021       0.03748478       1.46292480      -1.31821501       1.60811631
O        5.70844438       6.41396735      10.41860253       0.67431213       1.09515901       1.79518646
O        4.47642756       2.84529746       2.93445503       1.71362333       1.15618986      -2.00294134
O        3.33453023       8.29221867       3.80864495       0.51276210      -1.77663220       1.67965433
O        6.95679694       3.73878146       7.13174289      -0.48397779       0.38947832       0.20018534
O        0.47144739       2.86659632       9.26142686      -2.50763960       1.17773982      -1.07550851
O       10.67446381       5.27682764       1.27985057      -0.56748783      -2.57294554       1.20301202
O        6.42132233       0.54084303       7.29441617       0.85466328      -0.20302996       0.50131713
O        8.51401170       6.72894872       9.20022292       0.81574034       0.93413859      -0.18324681
O        7.63867228       3.78843216       1.42089287      -1.31241621      -1.99011375       3.19832749
O        2.15099117       2.21275714       0.61632364       1.53045680      -0.62603784      -1.53820104
O        6.02397634      10.43873345       3.19562687      -3.58494304      -0.14630348      -2.78581373
O        0.38431314       6.17650324       7.88765410      -0.42752700      -0.58403125       0.12725976
O        2.88804913       9.96031540       0.26775174       0.09270389       0.98522970       1.23413413
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.38637598 stress="0.025475687424286252 0.00823593118804296 0.00010458976109408474 0.00823593118804296 0.030444458367919786 -0.0016241338914936188 0.00010458976109408474 -0.0016241338914936188 0.025389610503546305" free_energy=-2698.38637598 pbc="T T T" config_type=melt 
Hf       1.55110547       8.33486239       4.58580792       1.79997685       4.29484136      -0.27279368
Hf       8.48123313      10.79416493       3.26524077      -1.94318343       2.99977559       2.27587141
Hf       9.01885191       2.86609105       2.67589010       1.44697840      -0.59347979      -1.69499823
Hf       6.79162350      10.78783439       0.04119953      -2.24293488       3.47150511      -0.20346203
Hf       4.02469601       9.96745856       2.23674033      -2.37249042      -2.24824320      -1.77102962
Hf       6.63140673       5.23604364       6.07726526       0.59354837      -2.97299821      -1.11343891
Hf      10.25902966       8.45049032       2.10754828      -0.15381587       7.56192986      -4.12092120
Hf       7.49600253       5.29604831      10.96114677       3.59791963      -2.11067814       3.57968187
Hf       6.71955387       7.94329545       1.85957446      -0.74622830      -1.53729593       1.61449557
Hf       6.54058471       2.49084942       8.67870486      -1.35956956      -2.42678534      -1.51016074
Hf       7.18753209       8.38642844       5.18412692      -1.65700521      -4.24964454       1.53086826
Hf      10.34109672       0.76011080      10.14144305       1.51039749       2.62578073       2.11889378
Hf       0.08030388       5.58173394       2.96770889      -0.07855890      -4.92923513       0.33739043
Hf       8.92353995      10.78069922       7.19825805      -0.95265945      -3.23622406       1.94611632
Hf       0.69726585       0.16982566       4.03113652       0.98781695      -3.54647349       1.91487303
Hf       0.21751435       3.91428589      10.89044379      -2.54122903      -1.13277454       3.08039453
Hf      10.22260486       2.59186258       5.56891335      -1.85737679      -0.64075777       0.24322955
Hf      10.26716215       6.92779566       6.89370097      -2.61624544       2.09486842      -0.84658392
Hf       3.37322726       1.86018426       4.49849839       3.57358295      -1.21074199       5.28497445
Hf       3.72862742       6.30394177       4.05577693       1.79275717      -1.01485043       0.18997084
Hf       3.25180483       3.72548458       1.41968828       0.21390273       2.71332829       0.39811484
Hf       2.12306997       8.25983563       0.38714841      -2.71179752       2.66317627      -2.22782334
Hf       2.26339262       6.42440475       7.88576739       0.01103246       0.88345835      -0.01648502
Hf       1.34268829      10.33987446       7.95287613      -0.81680916      -3.05893046      -0.06409873
Hf       6.57322944       7.52685186       8.79940054      -2.69704522       2.78542026      -3.42183599
Hf       4.79000285       5.07293684       9.48902451      -4.49210206       0.48439049      -3.17001940
Hf       6.25655009       4.25620468       3.08371125      -2.37985188       0.05743363      -0.85661094
Hf       5.09577807      10.35952943       7.47256593      -2.93349702       6.05892652       0.08701822
Hf       2.45859445       2.24903721       7.72533036      -0.25001549       1.14003328       4.53231152
Hf       9.07880604       8.19621073      10.21552567       4.41320564       1.67400397      -1.36313635
Hf       3.54859051       0.67669419      10.68594419      -3.52964580      -4.51128475     -10.11522785
Hf       9.85956615       3.75505512       8.31749854      -0.54510792       2.92823015       1.93793854
O        1.97046865       5.71080581       3.10923392      -1.24358942       0.28676684       1.75425658
O       10.89496539       7.45533815      10.79773974      -1.46862531       1.66973232       0.84093413
O        7.71927873       4.42321350       4.32943214      -0.42203048      -0.41427970      -0.69851911
O        1.69656707       8.54782815       8.59830891       0.32320460       0.03529573       0.10096576
O        3.72373406       7.09173585       8.95731175       0.66941829      -2.94879863       0.99065726
O        7.13974499       1.59169743      10.28757243      -1.43983695      -5.28799676       3.50890352
O        1.05200279       8.08473518       2.06246427       1.14549011      -0.70757876       0.30616699
O       10.01181348       0.95371349       3.77063968       0.58602375       1.67466342       0.70427049
O        4.17289869       5.15524015       2.51371610       0.49057171      -0.04671069       0.42693787
O        2.46889067      10.31706455       3.12722956      -3.42167264       1.02035832       1.91767573
O        9.62712035       4.67003448      10.20123413      -0.83644305      -0.51762789      -0.89717753
O        9.95034984      10.08267774      10.16540669      -2.74324824      -4.03084340       1.78825815
O        1.16273747       0.60350382       9.99841363       1.18001361       1.02036380      -2.15906360
O        5.02521138      10.04490017       9.36758630       0.89142618       0.76146857       2.33577084
O        8.80185427       1.11727314       6.11447802       2.06946515       3.53561599      -1.19510368
O        5.77592233       7.17764274       4.41171658       0.98232557       1.56886387      -1.14373760
O       10.69140858       3.69844842       4.12500363      -0.31396164       1.55725083      -1.98113540
O        0.74269119       1.77972277       6.14039523      -0.58547103      -0.22575955       0.44521160
O       10.20145628       1.65295691       0.88720966       0.15313876       1.66058138      -1.32149279
O        2.46613604       7.21362457       5.97766208       2.39029144      -1.83611368       0.74218623
O        1.85991624       1.41887222       3.45946370      -1.08561878       3.09126910      -2.05937095
O        7.13092305       8.96712946      10.65815872      -0.36998684      -0.58188227       0.63983029
O        8.54084105       8.87152182       8.31584342      -3.38594228      -1.08245629       1.73520963
O        8.34952558       7.40884017       1.12592513       0.04021774       0.35452287      -4.36551119
O        6.59442357       4.35031348       9.53758302       1.36859712      -3.86130379      -0.40729468
O        5.77574561       8.78016187       6.99186575       3.08846117      -5.26117884      -1.85372083
O        3.92272762       8.41948426       0.88846602       1.75552466      -0.22022042       1.37568654
O        4.44898465       2.27892975       9.16530895       0.69893167      -0.12860549      -0.46063147
O        9.49067018       4.54434781       6.42100366       1.17338525      -2.90868364       2.05573866
O        6.38695996       5.82228635       1.84415918       1.44410549       2.94596639      -0.72163658
O        2.85764099       4.34765148       8.15861210       0.55853372       2.81988080       1.39042409
O        4.44468142       4.47508779       0.13922303      -0.82186679      -1.61382490       0.56499250
O        5.02174876       4.98838450       4.98056467       0.59656812      -0.35768301       0.13375569
O        3.11043708       0.25241099       7.93715773      -1.03529902       0.61575199      -0.13414225
O        1.71491759      10.08873537       5.73110612      -1.84642825      -0.02140958      -0.62359261
O        2.99551380       2.86396476       6.21057638       1.63504751       0.95514766      -4.49134539
O        8.87938019       2.19010107       8.99248196       1.61587620       0.67491106      -2.24996283
O       10.71781740       0.12154350       8.25711865      -2.47757463       0.77942430      -4.17302442
O        9.87659489       6.83686079       2.49512410      -0.53477772      -7.34971418       4.11470076
O        7.94417783      10.04666047       5.14166748       1.69946730       3.04626520       2.57627021
O        4.70615882       0.29678391       0.86078518       4.74612120      -1.48720872       2.80409198
O        5.69885792       5.87428738       7.61644484       0.43827309       1.94770393       2.47733264
O       10.67057645       9.40726167       3.75266226       1.13157400       1.49241925       0.68623586
O       10.53710094       8.81849159       7.22901408       0.69555422       0.01621399      -1.30190014
O        0.27426523       7.16911504       5.31659932      -3.36598784      -3.24239274      -1.47376518
O        9.14073830      10.57315809       1.54998418      -1.10024826      -2.46525875      -1.62176538
O        4.70477007       0.80031222       5.40562261      -1.30061140      -1.48938528      -0.16280559
O        8.12134414       6.90489333       6.26963071      -0.44320044       0.61098566      -0.83514707
O        7.63162864       1.60401264       3.03298291      -0.56330557      -2.62212986       0.04982603
O        8.06112531       8.71037392       3.26016458      -1.35046064      -2.01391278      -1.09484607
O        1.64805544       4.91777704       0.52163447       1.26851927      -1.05112387       1.05677400
O        6.07523739       6.34556794      10.38686083      -3.41970365       4.29820716       0.46230967
O        4.41397960       2.91700766       3.44492302       1.72029955       1.42793581      -4.23745300
O        3.34154787       8.18743833       3.59699741       1.00563868      -1.23965606       0.22216729
O        6.51519322       3.28677600       6.89076207       0.99452429       2.03961708       0.30215963
O        0.51880097       3.30977874       9.03170849      -0.17521401      -1.51301286      -0.70683992
O       10.17894804       4.02396170       1.63803746       3.40178168       3.86847639      -0.78854052
O        6.70843559       0.19018684       7.63734828       2.98023426       1.49132044       0.75960988
O        8.03047325       6.43752802       9.15386490       3.29257235       0.26205747       1.61045649
O        7.55542540       3.71158024       1.57297559      -0.24501086       0.52932438      -0.64314196
O        2.81584410       1.93876727       0.46744340      -2.64291760       7.44408833       4.74035859
O        5.91893064      10.00655824       2.33786068       4.96975182      -1.84520214      -0.37344269
O        0.07861911       5.77594154       8.15578305       1.73864311       0.92613784      -0.52964995
O        2.01786155      10.24141778       0.36688198       2.63551143      -3.07333810       0.78211760
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.37966139 stress="0.0409717781284454 -0.002090266176976036 0.0019161882030628119 -0.002090266176976036 0.012951616245429114 -0.015062626758309517 0.0019161882030628119 -0.015062626758309517 0.007649112227015715" free_energy=-2692.37966139 pbc="T T T" config_type=melt 
Hf       1.67611193       8.46340188       4.18395244      -4.89121148       1.29000884       2.03112088
Hf       8.50694407      11.07859631       3.59166597      -1.62435744      -0.66833123      -0.16915203
Hf       9.21121235       2.97768055       2.22287709       1.18098991      -0.71375412      -1.28299673
Hf       6.61945907       0.93501765       0.44039868      -0.44408968      -3.32246317       1.76542499
Hf       3.87877767       9.60437453       2.28010369       0.09361242       1.00853003       0.04684883
Hf       6.88117928       4.91223623       6.73555129       3.30506650       2.49902103       2.68021304
Hf      10.21967206       8.41734287       2.36994482      -0.43716994       1.68274090      -1.22775143
Hf       7.34847384       5.41963436       0.56044413      -3.94810806      -0.08023912       2.52969308
Hf       7.02059535       8.56129975       1.81065707       0.21916555       4.16958725      -1.40762931
Hf       5.88783706       2.44863401       8.42661332       0.02786331      -1.80548704      -0.25674090
Hf       7.66373189       8.46321672       5.22583228       0.38468522       2.23186474       1.45524910
Hf      10.10239024       1.04713253       9.41093978       1.77323769      -0.51642242       5.22530938
Hf       1.27241972       3.96392637       4.67466049       0.11309166       1.46498281      -3.19309887
Hf       8.70223453      10.68797595       7.54056904      -5.28276291       0.37627716      -3.70378425
Hf       0.77014677      10.63352819       0.77845332       1.79616978       6.92283492       3.55508465
Hf       1.25802910       5.34175656       1.11445065      -0.65818895      -7.66297868       3.90577237
Hf       9.32000935       2.40131164       5.34504457      -1.79620796      -0.76487170      -0.03675179
Hf       9.92680729       6.83982091       7.51393296      -4.53364085       0.00665603      -4.25296955
Hf       2.40235796       1.07033565       4.31921968      -1.18007399       0.37344077      -2.60337272
Hf       5.26906513       6.42342630       3.08949865      -1.71631698       4.64639488       2.87127921
Hf       3.63747129       2.27190588       1.63589518      -2.69270334       1.67095677       4.35849335
Hf       2.67662974       7.94898522      10.54113859      -3.04560748      -5.78137530      -5.11334645
Hf       2.62578278       6.28238788       7.21649083       1.86100833      -2.97361773       2.77472033
Hf       1.01659143       9.37881520       7.19883397      -2.26406218       2.33152032      -0.07123311
Hf       6.01670922       8.20179752       8.39512786      -2.48239401      -2.97742038      -2.61719427
Hf       4.24874617       4.64304252       9.76179312      -1.76763660       1.36486216      -1.58548212
Hf       6.29582260       3.64525402       4.09672299       0.56792776      -3.58803209      -2.21944877
Hf       5.61873221       0.32766034       6.69204464      -1.31311762      -2.87004731      -2.68765999
Hf       1.89740646       2.14539949       7.70471094       1.88374030       0.16791721       1.76379372
Hf       8.97950909       8.65450586      10.19868043       1.79658151       2.27250616       3.76303809
Hf       3.55377211      10.90992960       9.28948535      -0.93480674       0.75142443       0.95833347
Hf       9.28771506       3.99681058       9.25547864       3.13503466      -3.43130944      -5.15918486
O        2.27745491       4.68630936       6.20274345       0.59651774       0.69645811      -0.15382900
O       10.97882663       9.21739562       0.18746631      -3.28239522      -3.19994617      -2.34017432
O        7.96928430       3.80960985       5.35619861      -1.35062108      -0.73460738       1.46771426
O        1.93075251       8.74290769       8.81484725       2.04340288      -1.11831040       3.37070481
O        3.06677282       6.02099234       9.24710633      -1.46549993       3.05027401       1.21533954
O        5.52127120       4.68932102      11.06628133       5.37757880       0.08310398       2.60266275
O        1.66541540       9.55360976       2.56919251       0.87946788      -1.75479233       0.16744106
O        9.89327241       1.51410753       3.50091648       0.44608126       1.42236180       0.95988248
O        5.99304692       5.33515688       5.27904612      -4.34972474      -0.75797985      -7.38013234
O        2.62520264       0.50748865       2.17655016       1.82289588      -0.34327065       0.40734297
O        1.08862630       7.04217912       0.25707043       2.21925383       1.54966410      -0.55771605
O        7.97631028      10.56059441       1.74637894      -0.59424995       1.26473073       0.51364847
O        1.95725552       0.65971288      10.42257298      -0.14101962      -1.77408230       0.00545746
O        4.98343071       0.53687769      10.27869796       1.86895262       0.51433972       1.03208316
O        9.13084783      10.63218742       5.60922151      -1.52163848       2.82482126      -2.43313912
O        6.30215859       7.71668359       4.32221334      -2.30175428      -0.54294617      -0.98342073
O       10.44312742       3.83356160       4.88562137       0.63333776       0.59202894      -0.41055209
O        9.28809882       1.61654955       7.80132924       0.93634379      -1.55871989      -7.62021485
O       10.41833762       1.18358049       0.36006349       0.82133474      -1.83440071      -1.24457333
O        1.82075414       7.63817145       6.32514322      -1.13051117       3.77899931      -2.42170682
O        2.01271794       2.67989442       3.23005889      -0.22545648      -1.40315349       2.70773459
O        7.46242755       9.45104856      10.88942247      -3.82709524      -4.26061305       1.44287385
O        6.75592113       9.68746958       7.07715907       3.30979403      -1.50738592      -1.65872284
O        8.85738822       7.57858075       1.22002450      -0.85731180      -0.16694213      -4.84129397
O        8.82193965       5.18542749      10.53384892      -0.76181054       1.78253111       2.34854749
O        4.67104381       9.76390953       7.98941623      -0.96537149      -0.55465266       1.48652080
O        4.83740441       7.98864026       1.69457252       1.11969470      -1.71671970       0.01558523
O        4.12708515       1.40718458       8.12133325       1.56730790      -0.67006775      -1.32419435
O        8.78410600       4.85040905       7.41958079       2.79027359      -0.61844721       3.90996800
O        7.06946886       6.54827591       2.32883026      -1.08340808      -1.06170637      -3.00349166
O        3.18221159       3.45645382       8.57740802      -1.49070033      -0.94186269      -0.05404149
O        4.91751646       4.77083260       2.49945243       1.41462170      -3.03443652       1.39392270
O        5.04771762       6.64298830       7.44872914      -1.01333712       3.78052003      -0.78478392
O        2.17096737       0.02869550       7.87754037      -3.17007710       1.65558691      -2.64377348
O        1.10274501      10.00137875       5.37752380       1.97889737       1.38812561      -0.65743320
O        1.22400650       2.32302631       5.78292732       1.14662102      -3.31521749       2.14851416
O        8.30581067       2.37726370       9.37136792      -2.82786888       2.88041543       3.59490927
O       10.37326350      10.31676776       8.08741673       7.78791442       0.28038197       3.30214284
O       10.96841556       7.71113101       3.91569464       1.23156311      -2.02528309       0.88066740
O        6.51554488      10.45360503       4.41508223       1.62560857      -0.37323420       2.02573944
O        5.31358922       2.28375514       0.94557944       2.43866226      -0.87378944      -1.92574136
O        5.60175845       4.56715106       8.19557194       0.68642549      -4.07395499       2.46837092
O       10.52897900      10.26232166       2.59948370      -1.06700968       0.89420799      -0.18046555
O        8.61602819      10.60712848       9.62395386       2.67206383       1.35736451      -1.08424449
O        9.75060454       8.77743756       6.60672878       1.38051986      -5.16750704       1.58492799
O        7.78874612       2.39344439       0.97228216       1.41215751       0.74482436       0.07370992
O        3.86537205       1.04080732       5.37617136       1.57748668      -2.09217999       3.27871551
O        7.77949044       6.80036646       6.40896459       0.47906055       1.21712709       0.29624366
O        7.56988389       1.79176163       3.97467144       0.61823747       0.70781481       0.49023368
O        8.36335073       8.62323489       3.26150547       1.82169796       1.14459073       2.86965204
O        1.66275218       4.84154280       2.95155719      -1.07953133       4.69469412       0.52879365
O        5.80106635       6.84661119       9.77885963       0.71261360       1.44959823       1.98435957
O        4.56794579       2.17950062       3.43335556       0.19327314       1.60855542      -1.17132644
O        3.35931192       7.89786667       3.92073773       4.95638875      -0.95975658      -1.79243490
O        6.03113961       2.45897877       6.40964869       0.22721052      -0.79067585       2.72085863
O        0.03255298       2.86105696       9.15775049       0.11396254       0.04270991      -1.34886446
O       10.65369844       4.17947127       1.44825782      -0.00833605       0.67034837      -0.71487414
O        6.82350837       0.56141159       8.46161592      -2.26787571       2.93366179      -3.38294247
O        8.68615303       7.19381787       8.92997979       0.03125668       1.76579630       1.27053124
O        7.99879664       4.23723936       3.04280873      -1.41584463       0.47687046      -2.13560296
O        2.87697396       4.14822763       0.99369310      -0.47871438       0.11919875      -3.46273376
O        5.55576531      10.46952580       1.76612310      -1.30993492      -0.07414147      -0.75949837
O        0.52206999       6.14051208       7.80778163       0.83704947      -0.01890797       1.00612541
O        2.87936282       9.32335467       0.51939411       1.08584993       3.87280891       0.80342021
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.89766963 stress="0.0548178408046834 -0.011011639859774441 -0.008754694237765277 -0.011011639859774441 0.022305319461068996 -0.009042607439101137 -0.008754694237765277 -0.009042607439101137 0.03255632454801079" free_energy=-2687.89922351 pbc="T T T" config_type=melt 
Hf       1.66923990       8.34477373       4.12867929       0.59386621      -1.23858611       1.93652248
Hf       8.70722631      11.04176510       3.68297327      -1.23646301      -0.67757929       0.32274863
Hf       9.29570938       2.99473028       2.15922352      -1.20536916       1.89362912      -1.58656163
Hf       6.58801916       0.99971064       0.61099064      -0.09449023      -0.71636331       1.16277149
Hf       3.82351963       9.87806173       2.49642222       2.42814261      -7.57436670      -3.12495229
Hf       7.00414497       5.13994217       6.78468694      -2.92944422      -2.34311251      -0.62710817
Hf      10.17691772       8.45284386       2.32305497       3.34618009      -1.03527139       2.66733561
Hf       7.34370421       5.40694172       0.51388184       0.77869441      -1.81602417       0.89695983
Hf       6.95356880       8.58898714       1.73439551      -3.49038685       3.40602508      -2.97802826
Hf       5.94863202       2.33037852       8.46684550      -3.32050805      -0.29608129      -2.19119849
Hf       7.62422679       8.29900495       5.17542628       3.83031030       2.05754405      -2.07653332
Hf      10.28110659       1.00437163       9.42912280       5.48621872      -3.26297306       1.09315799
Hf       1.31901900       4.00322320       4.81185453      -2.64975241       0.55880367      -2.23656475
Hf       8.61678672      10.71709997       7.41879539       0.94329937      -1.12953134      -1.62899451
Hf       0.80550537      10.79703242       0.65859869       1.50525201      -2.77646234       0.92322375
Hf       1.16998193       5.13901170       1.21929152       0.34674807      -0.31667513       1.77036415
Hf       9.31495560       2.44460525       5.35287717      -0.62721456       7.33552522      -2.53780540
Hf       9.77862115       6.83444371       7.45655985       3.15227816       2.24264788      -0.12353809
Hf       2.09963760       0.96849210       4.18380748       0.85570950      -1.86155609       4.58209758
Hf       5.18846824       6.41325093       3.09625716      -4.56950359       1.85936293       2.09936037
Hf       3.67899960       2.22167671       1.54479958       0.84593918       3.51558016       0.81051582
Hf       2.75514099       7.78711933      10.58445730      -1.02408958       2.34333605      -0.22320348
Hf       2.85993033       6.30225400       7.18793573      -4.60332884       1.79628598       1.09492084
Hf       1.05429313       9.31772967       7.33692115       0.98517499       0.02611970      -1.27752074
Hf       5.91038195       8.15491945       8.31288330      -2.54265005       1.88181596       1.06341309
Hf       4.22885506       4.66797373      10.07910860      -5.89700655      -4.53590878      -4.11564031
Hf       6.28274009       3.70083606       4.01959572      -2.10194817      -1.81402151      -1.84330306
Hf       5.55268245       0.14049427       6.44833762      -2.28621610      -1.00229036      -1.68891173
Hf       1.69972524       2.13862764       7.71505070       0.42685539      -0.50593549       0.73260734
Hf       9.17414244       8.69598407      10.49670348      -2.96606130       4.82401398      -6.09814342
Hf       3.54223575      11.01260997       9.36148512      -1.46650083      -4.52824753       2.05227996
Hf       9.31904401       3.97786559       9.11494438      -1.67202741      -0.79918837      -2.53535731
O        2.63546131       4.79322477       6.01365835      -0.42725782      -0.95144427      -0.61976341
O       10.94799273       9.27074630      10.88827629       1.68276541       1.46341526       3.39401764
O        7.70375259       3.60617122       5.88456216      -1.22028854       0.59231015      -3.13300296
O        2.41029397       8.57731039       8.78891616      -1.24782382       0.56916236       1.60629617
O        3.26468940       6.18189166       9.62037250      -0.49187187       1.33828791      -0.51004043
O        5.54981230       5.11190723      11.06705140       6.56966014       1.61603342       5.30154415
O        1.67802484       9.08439029       2.27829263       0.21617348       1.25833881      -0.14458199
O       10.14312193       1.72412195       3.81555496      -0.39555496      -1.03688355      -3.87961346
O        5.58664752       5.39593074       4.90977383       4.05380589      -0.37567180       2.80902674
O        2.99516425       0.40494723       2.32180272      -3.45121749       2.95299465       0.11914194
O        1.13953124       6.92207524       0.30743712       1.48760570      -0.37396895       0.50264245
O        7.87709974      10.83320363       1.54395542       1.19999399      -0.09227734       1.50978465
O        1.55109214       0.31387896      10.17299348       0.46502029       2.46582524      -1.33926811
O        5.19376280       0.32641209      10.58611663      -0.23817714       1.20640436      -1.93693934
O        9.26787404      10.48225898       5.63844938       0.50944817       1.20729061      -0.22983059
O        6.26626950       8.09828431       4.04515005      -2.99560594      -2.48220975      -4.11327365
O       10.52695490       4.18152158       5.48188106       1.37325083      -2.01361944      -1.18067875
O        9.46126203       1.55430462       6.81569421      -0.16560502      -4.55280960       8.70626830
O       10.70277333       1.20559878       0.18462071      -1.11120352       0.21501330       2.06170720
O        1.99554591       7.84874013       6.01594025       0.85994641      -1.69315224       1.79656547
O        1.60850913       2.58208097       3.21472469       1.09447778      -0.79486875       1.05586884
O        6.91838148       8.57749655      10.54686756       4.38022213       4.88754842       4.46373355
O        7.04611647       9.21288346       6.64682223      -1.58198960       1.95254387       8.00767634
O        8.88428477       7.68444417       0.82582334      -0.67617429      -3.07755359       6.47490062
O        9.17949687       5.26023831      10.39480284      -2.18066850       0.94989393       0.67179145
O        4.41139146       9.70031372       8.07534022       3.39852379      -0.31504158       0.08878557
O        4.62530102       7.92140090       1.69062584      -0.48172221       1.92075821      -1.26546646
O        4.23060625       0.98903366       8.03856254       0.92893519       4.05411562      -0.31927102
O        8.94317759       4.97640551       7.14541042       2.31850831      -0.80343803       6.27145193
O        6.42757990       6.70274628       1.58834933       3.55103541      -0.86463872       0.20689472
O        2.63238356       3.62440800       8.80798811       0.77071238      -2.10342752      -0.96043760
O        4.58752390       4.45178393       3.06521412       1.96024367       2.25105094      -0.92275316
O        4.55947774       7.13539367       7.33565458       3.22040229      -0.27756815      -0.16589748
O        1.58350517       0.16336716       7.83331941       1.81161241       2.22737055      -0.29025583
O        1.71949517      10.23382876       5.30424990      -0.99078687      -0.42687690      -2.72320500
O        0.96008236       1.75354810       5.84844592       2.44589695       2.90661151      -0.63083389
O        7.51918687       2.99968163       9.24860049       5.90376018       0.36747141       0.86227358
O       10.79461945      10.14026455       8.57309558      -3.04007150       0.50407667      -1.53954192
O       11.04393948       7.32321852       3.73815290       0.08272827       2.48065782      -1.97743137
O        7.12002315      10.35610513       4.80412545      -1.95446476       3.02053071      -2.03575650
O        5.37933053       2.72458734       0.65372677      -1.47676052      -2.24533188      -0.72104274
O        5.75528202       4.40691152       8.68584536      -1.10364863       0.54854541      -2.23615685
O       10.53446560      10.29953886       2.80765729      -0.19624371       0.66105950      -1.30200310
O        8.85718540      11.02026497       9.73236909      -4.23100293      -1.48314656      -0.40416942
O       10.44971788       8.48661010       6.34418229      -0.79626030      -2.80274164       2.89703896
O        7.80947040       2.86445593       0.89959918       2.30226263      -1.13207408       0.02789289
O        3.88412810       0.52976830       5.66510345      -1.11226371       0.56322457      -3.18567481
O        8.00347974       6.76610427       6.33144145      -0.80280565       0.66642874       0.30190246
O        7.57330185       1.85548350       3.71921435       1.78755834       1.04586658       0.28575351
O        8.69972771       8.80782483       3.57922303      -0.13273387      -0.30646750      -3.29588951
O        1.06300233       5.08072134       3.18756879       1.24855174       0.38762551      -0.08056978
O        5.75997245       7.36122390      10.00267176      -3.07436144      -3.19714315      -3.02036174
O        4.61678554       2.16112711       3.09820362       1.16927454      -0.90447448       1.75051841
O        3.70639431       7.70784755       3.80833427      -2.62912113       0.66167849       0.58628577
O        5.71558676       2.56413587       6.58239582      -0.00906840      -1.34496403       0.11384565
O       10.94693020       2.81570104       9.06558136       0.38140648       1.34819042      -1.78875164
O       10.55428230       4.32622622       1.11928158      -1.78782618      -2.66273250       1.44711391
O        6.81281362       0.52177342       7.91278157       2.25722203       0.00545412       0.29334136
O        8.69339139       7.61364189       9.01875949       1.31200427      -1.45886205      -3.88718859
O        7.72464748       4.65812458       2.65492135       0.12480964      -1.22674124       0.16197776
O        2.81447589       4.07940779       0.81814480       0.14389502      -0.54402917      -0.99952317
O        5.51089934      10.35369694       1.71597213       0.64331758       0.22962413       0.88534073
O        1.01348947       6.48643619       8.09737406      -2.94539431      -0.02733841      -1.28199183
O        2.98417338      10.02160431       0.17626928       0.45123515      -2.46442133       1.14486936
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.98962633 stress="0.041830178914067456 0.004050812673049336 -0.006270354428829274 0.004050812673049336 0.03276440839199643 -0.0057416083099544385 -0.006270354428829274 -0.0057416083099544385 0.041613551854669535" free_energy=-2694.98962633 pbc="T T T" config_type=melt 
Hf       0.08440583       9.07544062       3.43909853       0.85109821      -0.92639880       1.45616210
Hf       8.60011075       0.61008384       4.50265467      -3.41264526      -1.32846219       5.25726144
Hf       8.94735197       3.08277723       0.68145848      -4.27330606       4.75948623      -3.55804380
Hf       8.07758436      10.96917119       0.25973476      -1.45104273       0.88910070      -4.08438635
Hf       5.07904002       1.21361865       1.19866943       2.37878315      -0.49847740      -0.51735216
Hf       7.03573294       3.70781328       8.54545217       0.52115390      -1.70349090       0.76002660
Hf       2.57668922       9.97515320       0.49358786      -0.73305398      -3.77315211      -0.18656236
Hf       4.86952210       8.51498393       9.72669100       0.83979230       2.04548061       0.16922226
Hf       6.43596798       4.96000278       2.59056946       1.56140208      -0.21026252      -2.25651005
Hf      10.47905239       3.66714280       8.25322918      -1.33671882       2.50805404      -0.00576783
Hf       6.50726610       8.78178744       2.64613996      -0.23463630       3.29271409      -3.10947656
Hf       0.02258777       1.61865062       3.13707493       0.49488765      -0.26252618       4.34662115
Hf       0.68504772       5.70545638       4.62772399       0.36986597      -5.23640733       1.34972564
Hf       9.86206264       7.22659911       6.75461334      -0.38087204       1.32545623       2.99305668
Hf       1.11581630       2.97899333      10.96610622      -0.27662060       0.93113768       3.70001725
Hf      10.92082184       6.26850386       1.64662469      -1.18831228       1.29467213      -3.55088258
Hf       8.76723742       3.74884331       5.35367912       2.55900527       0.61630526      -2.37685901
Hf       8.12135647       6.96290256      10.17577099       1.49022787      -1.49362760      -3.96330942
Hf       3.66928263      10.52633255       3.59976570      -3.94943173      -1.22524363       0.12358738
Hf       4.39480391       5.47473534       4.88506733      -2.83843000       0.80501433       1.52301669
Hf       3.05609039       3.15031860       3.27341170      -0.84536214       2.72396755      -0.44030182
Hf       2.91899843       5.80211333       0.96862661      -2.81818901       0.29973067       2.10372447
Hf       2.68300638       2.56042445       6.61295924      -0.58498954       2.97489943      -0.69616894
Hf       0.15286268      10.75909979      10.06902920       1.22370360       0.24904212      -9.95200938
Hf       2.61495540       7.42550370       7.28922624       0.24644100       4.78152852      -1.35804879
Hf       0.21470374       7.39825805       9.58832546      -1.81581287      -3.32461070      -0.60946999
Hf       5.63333810       1.96060040       4.68356661       3.15387638      -1.83306611       0.68864287
Hf       6.72445523      10.45568300       7.62219680       2.69052141       3.08395860       1.85179574
Hf       4.25448681       5.19832083       8.99549496      -0.80269253      -3.34960847      -0.64195188
Hf       6.52352965       6.66334325       6.48471565      -1.79276424      -0.50766982       2.70558474
Hf       4.34381355       1.33792567       8.99103578       1.86740694      -2.09987266      -3.52613822
Hf       1.25752749      10.68551233       6.31275293       2.34718175      -1.42835946       3.52511438
O        9.31478110       7.90683267       8.77323753       0.89443780      -1.34330871       0.04223723
O        1.70457661       9.42281835       2.25534510       0.07021416       0.62588743      -1.14306998
O        8.43221633       3.14327330       7.27781862       3.41394399       1.52520004      -1.58313596
O        4.37302432       7.10097175       6.10690645       2.71999211      -0.21633453      -1.13135467
O        3.16884729       8.36656910       8.95998618      -0.27343648      -1.72736466      -0.34935149
O        2.57135767       5.65700917      10.16265072       1.73053600      -1.93997559       0.39158746
O        3.71916759      10.91411553       1.56705568      -0.00897087       0.15192879       2.42974113
O        9.73363078       2.18797767       2.10829270      -1.11863287      -1.92198120       2.30402061
O        4.54945099       3.43208754       5.21074256      -2.71547790       0.87335917       0.69112340
O        7.76111116       4.12246948       3.58120170       1.02930745       0.91059656       0.85288580
O        1.21109782       7.06995859       0.48348047       0.85236032      -1.98439754       1.19357449
O        2.18515828      10.95114012       9.89685499      -1.25896534       0.07955612       1.76756206
O       10.39359346      11.08714400       0.46847261      -4.11095073       2.20830532       3.27956060
O        1.08740571       1.84036434       1.59772097       0.77220725       0.05873910      -1.52318445
O        7.76576682      10.64250030       9.34711260       0.57591262      -0.23523896       1.98601550
O        2.48438248       4.74444333       4.76588881      -1.56187533      -0.44117218      -0.66969486
O        5.43143218       2.95850775       2.99556078      -1.22453003       1.86895785      -4.68945107
O        0.68637672       7.65006302       7.63778714       0.20116906      -0.23982156      -0.42998293
O       10.72519904       4.33082434       0.71118297       1.23853217      -1.71799006      -0.76328304
O        3.14545335       5.62417539       7.45475879      -0.77225264      -1.59963753      -0.36125505
O        1.60884368       1.96620530       4.98665874       1.77285603       0.65088190      -2.76784592
O        3.77761090       1.51290149      10.78951283       1.62146019       1.37632542       1.81703073
O        7.74022937       4.61858227       0.89115090      -0.34821684      -0.01525888       1.03747947
O        9.83573380       6.97100618      10.95416689      -0.94055346      -1.22736399       2.62682569
O        9.05449219       3.37887937       9.83873790       0.17091783      -2.19832360       0.07518006
O        2.82848009       9.26259425       6.34735189      -2.94460547       1.23193786       0.05246939
O        4.25236896       8.82141494       0.45390183      -1.39221379      -1.97690785      -2.05688706
O        7.55221425       2.27594875       5.01985984      -2.23779988      -1.44946176      -0.17019037
O        8.10214713       5.34828970       8.93011875      -1.58940432       3.35780782       0.87526846
O        4.27463172       5.63305286       2.86463209      -1.27750182      -1.88862334      -2.04208874
O       10.68617622       5.60770213       8.98670323       1.53757878      -3.93199917      -0.52647598
O        7.07146342       1.55335339       0.57793994       1.08815257       2.64647836       0.73523719
O        4.57547161       8.92212320       3.39696187       2.43629948      -0.67811955      -0.46261126
O       10.62082423      10.55584166       7.94261479       3.82742599       0.60366386       0.10775099
O        6.68820648      10.90775532       3.21931571       0.35068854       0.86894174       2.20944011
O        6.42682516       1.46913860       8.04211835      -1.37580376       1.68695107       2.49406609
O        7.07190294       8.41302653       8.04464939      -3.24672497      -2.14801129      -1.78458836
O        5.11987867      10.47844382       8.87103665      -1.63019172      -1.84554216       0.69959962
O        1.36463938       7.35215738       4.14551898      -1.23482861       1.64462172      -0.23581662
O        9.94953723       8.14979561       2.36345266       2.14521292      -3.27101757       0.47953288
O       10.47301774       4.05156368       4.06675659       1.47078154       3.29792131      -0.90353388
O        5.52336205       3.94833726       9.74621334       0.54507853      -1.02609226       1.98335559
O        1.60881692      10.60411849       4.39395442      -0.38845127       0.04218717      -0.14335147
O        0.47277217       8.94920091      10.54495220       1.23115514       3.94065722       1.25489402
O        8.16862408       6.12462295       5.83217282       1.69443045       0.34787525       0.54133322
O        0.32319339       2.21125220       9.32692281       0.94926107       0.65739028       2.53475215
O        3.61220987       1.39946405       3.00604327       1.40314560      -0.31669562       1.96184030
O        5.32633239       0.81806449       6.11590210      -1.39366130      -2.51031711      -0.91090291
O        8.15792433      10.61308260       6.20972356      -0.36003150       1.33912542      -2.77698022
O        6.64893330       7.00728658       1.97899457       0.13571541       0.19661748      -0.15659372
O       10.64841554       5.46957296       6.48315917       0.58512113      -0.14289658      -2.88541696
O        6.14086251       5.94083553       4.31422690       1.24786860       1.44842014       2.99891901
O        3.92644793       3.08816576       8.24181856      -2.17914186       0.09625031      -1.00698754
O        5.41456228       6.49816504       9.77188052       1.01385467       3.76257776       0.55803223
O        2.50281064       3.68302414       1.28385756       2.86232678       1.16145996      -0.79862625
O        2.88753775       0.82200906       7.30688277      -1.86471860      -1.38914257       0.34632267
O        8.24657763       9.48475349       1.23822562      -2.29182424      -3.95331899       2.43056111
O        9.82369372      10.61913424       3.65781259       3.67698245       0.46006637      -1.82469438
O        5.78845891       4.76485305       7.22773684       1.42578271       3.22955369      -0.71558091
O        1.45446007       5.45666373       2.28283444      -0.46629399       0.70778847       2.08440662
O        0.98813796       3.28274169       7.07378242      -0.54737493       0.26062312       1.55964212
O        5.88934167      10.58431135       0.79341031       1.52190697      -0.17367798      -0.30874229
O       10.38827425       8.52423972       5.48748296       0.55222133      -0.13767271      -1.45618206
O       10.06774141       2.11586227       5.13714755      -1.87087047      -3.05030090      -1.54470785
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.6394804 stress="0.0418666878664767 0.002887087378475371 -0.007864655317282233 0.002887087378475371 0.03349038214850975 -0.005644858290020556 -0.007864655317282233 -0.005644858290020556 0.04070028742988384" free_energy=-2694.6394804 pbc="T T T" config_type=melt 
Hf       0.10777967       9.07650248       3.45392423       0.40056670      -1.31014670       1.43016974
Hf       8.61223557       0.60687136       4.48819296      -3.60729607      -0.70726467       5.02928760
Hf       8.95766963       3.06500563       0.68555344      -4.55587623       5.07138942      -3.68597371
Hf       8.08671718      10.97831002       0.25026827      -1.69265342       1.26838787      -4.02893811
Hf       5.07653397       1.22100239       1.18749662       2.58614123      -0.26486827      -0.18254302
Hf       7.02778794       3.71078051       8.54402798       0.44227169      -1.31684129       1.30558228
Hf       2.57406099       9.96786598       0.48835495       0.14681911      -2.73999486       0.71993231
Hf       4.86218333       8.51607001       9.72659692       0.83418293       2.20551696       0.62149684
Hf       6.42340453       4.96561557       2.59173851       2.48089158      -0.65268357      -2.05444761
Hf      10.48214691       3.66081025       8.24358996      -1.19199330       2.40561042       0.11343044
Hf       6.50130509       8.80156692       2.64851260      -0.05272234       3.15064921      -3.19298171
Hf       0.01889345       1.61011326       3.14519899       0.53207925       0.09910533       4.33376016
Hf       0.66963600       5.69324791       4.61432292       0.57543726      -4.71913276       1.37085896
Hf       9.85958425       7.21936176       6.74687205      -0.50207910       0.99183155       2.96967582
Hf       1.11372111       2.98310996      10.95489064       0.31134922       1.38045611       4.84149569
Hf      10.91531535       6.26876789       1.64767334      -1.67625598       1.51566058      -3.71351000
Hf       8.75874527       3.74215933       5.36132034       2.95481794       1.00782678      -2.55362569
Hf       8.12322384       6.96345949      10.17372790       1.09625063      -1.46761249      -3.74162455
Hf       3.67186666      10.52586682       3.60601072      -3.29943553      -1.61298963       0.27211643
Hf       4.38376216       5.47158462       4.89949505      -3.33728841       0.44930647       1.17564888
Hf       3.05537497       3.15605213       3.29100814      -0.77125325       1.66444009      -0.65249614
Hf       2.92799786       5.80514343       0.98137078      -2.57188987       0.15609231       2.43763371
Hf       2.68660429       2.56187363       6.61178975       0.05195621       3.27206281      -0.75506723
Hf       0.15630697      10.75789642      10.06962311       0.72770590       1.59696538     -10.15843424
Hf       2.61494552       7.43449802       7.29680526       0.28179423       4.17673921      -1.93212143
Hf       0.20755302       7.40476098       9.58991482      -2.04261565      -2.95340329      -0.25370808
Hf       5.62308809       1.95285588       4.69020450       3.07188528      -1.48009554       0.19941871
Hf       6.72543323      10.46156081       7.61383216       2.59260668       2.96744362       1.74071585
Hf       4.27134094       5.21574500       8.98342789      -0.75434099      -3.72890073      -0.06657455
Hf       6.51326975       6.64117557       6.47356128      -1.27985750      -0.59729766       2.83979002
Hf       4.35116042       1.34396309       8.98113088       1.44822357      -1.75843300      -2.65527137
Hf       1.26305031      10.67366619       6.32856363       2.24276050      -1.29449692       4.13128936
O        9.28485490       7.88468209       8.78664559       1.72647395      -1.28602129       0.27592120
O        1.70724472       9.38388384       2.27929907       0.44360626       1.04079500      -1.56017301
O        8.37938147       3.14384233       7.29915803       4.20751383       1.23839885      -2.45402892
O        4.36173510       7.05441780       6.09763522       2.74746689       0.66470892      -0.84394618
O        3.15916031       8.37002694       8.95198709      -0.16894829      -1.60305328       0.04618701
O        2.59844271       5.67304268      10.21627687       1.90692145      -2.11668869      -0.84459604
O        3.72626532      10.94764329       1.60156024      -1.21110432      -1.50121979       1.08812798
O        9.72770299       2.16630904       2.12079595      -1.41648735      -1.85029691       2.14552619
O        4.56252361       3.44510885       5.22260992      -2.69774804       0.54506445       0.38444250
O        7.82259434       4.10331012       3.54996361       0.26734575       1.60098160       0.66491091
O        1.25538243       7.05056808       0.46870287      -0.01131266      -1.25711556       1.10233924
O        2.17471478      10.97387595       9.88321656      -1.06002408      -0.35591572       2.05491321
O       10.38452839       0.00455203       0.46037244      -3.96292406       2.29620380       3.09656205
O        1.07023990       1.85872853       1.61219356       1.07225065       0.11633333      -1.64351723
O        7.74172865      10.61832995       9.36149256       0.61014523      -0.15334985       1.67184145
O        2.45923490       4.76107365       4.79918621      -1.22900685      -0.54637450      -1.06768339
O        5.45156599       2.94445535       2.95700315      -1.30826457       1.66933672      -3.87344361
O        0.68169940       7.64945123       7.58432338       0.08100129      -0.35558286       0.56340620
O       10.69343146       4.29961558       0.70020609       1.37064389      -1.51551510      -0.75843299
O        3.17783550       5.61942820       7.45059452      -1.37106520      -1.07820821      -0.34888048
O        1.64560048       2.02350543       5.00085932       1.66336907       0.34013857      -3.60718563
O        3.73873448       1.49779966      10.82106714       1.99691574       1.43279889       0.47184354
O        7.71557863       4.59304994       0.92513418      -0.01005613      -0.26416746       0.62529356
O        9.82459942       6.95162912      11.01558742      -0.44506668      -0.99443818       1.58890824
O        9.04733714       3.40189588       9.79392069       0.17202684      -2.14725754       0.47470897
O        2.82388752       9.27684359       6.35218161      -2.69007919       0.68845044       0.40117059
O        4.26061775       8.84759017       0.48489700      -1.48331787      -2.01318924      -2.68059031
O        7.53505144       2.33067831       5.02586494      -2.36146749      -2.73054599      -0.31403320
O        8.03705660       5.39771681       8.88849613      -1.17400777       3.05786289       1.00610122
O        4.31479194       5.65675092       2.86656633      -1.78241278      -1.98002460      -1.96365936
O       10.71472366       5.58603483       8.98948930       1.45523663      -3.28962959      -0.36207752
O        7.07455583       1.58100312       0.56262685       1.23249384       2.30281607       0.63305165
O        4.62181741       8.91705079       3.39251613       1.76976648      -0.43454451      -0.26103287
O       10.62120699      10.52427602       7.91461717       3.81588715       0.67789837       0.25372093
O        6.64997451      10.88763718       3.22041968       0.47238650       1.09263555       2.26731898
O        6.40984063       1.42337493       7.99320596      -1.31128028       1.82372867       2.87350124
O        7.13638978       8.41995232       8.02903729      -3.66743513      -2.01911212      -1.98075361
O        5.09757303      10.48066141       8.85058428      -1.47745756      -1.97847828       0.66948614
O        1.38004967       7.37098530       4.17912472      -1.48042196       1.07778934      -0.14467770
O        9.95563085       8.16998484       2.38034100       2.29063014      -3.30882316       0.48228668
O       10.49732227       4.02498702       4.06284345       1.40044454       3.26700119      -0.90468006
O        5.53641557       3.96525770       9.75017280       0.33903519      -1.02882089       2.39897757
O        1.68372849      10.60540106       4.45379504      -0.64411685       0.16026158      -1.11457901
O        0.45076210       9.00057359      10.54659687       1.39775262       1.18908708       1.23543828
O        8.18923284       6.12516977       5.86185365       1.27599954       0.23655814       0.34299635
O        0.34359922       2.21953443       9.38988705       0.29768290       0.46641597       1.00173043
O        3.62555373       1.36991373       3.02361483       1.14120101       1.36236584       2.52528757
O        5.32628207       0.79088527       6.10629720      -1.55557223      -2.46609006      -1.12415290
O        8.13895368      10.67018425       6.15081574      -0.34145525       1.06158782      -2.29339598
O        6.63723900       7.02480905       1.94262186       0.16026361      -0.02729921       0.02587492
O       10.66602975       5.44128144       6.47527793       0.32369088       0.16333332      -2.74601425
O        6.12287143       5.90370208       4.33490942       2.15002959       1.55821041       3.11287221
O        3.99020945       3.12697331       8.23569305      -2.55945040      -0.93608433      -1.01384967
O        5.42217895       6.51107238       9.77045356       1.10019362       4.09564703       0.56702205
O        2.51919637       3.70947539       1.28117446       2.90683026       0.83086453      -0.48349635
O        2.84081063       0.82168972       7.28883226      -1.51317237      -1.57594211       0.71441146
O        8.25898425       9.52562136       1.25032801      -2.05814693      -4.21458550       2.61449648
O        9.82237516      10.60024534       3.63328236       3.56678670       0.76047892      -1.48072735
O        5.75957292       4.74364726       7.25897571       1.59601258       3.57820234      -1.16858436
O        1.40286247       5.42995301       2.24645141       0.15545854       0.70211648       2.73862446
O        1.01211926       3.28056453       7.03777926      -1.40333846       0.45098334       2.40061020
O        5.90587690      10.59354026       0.79239998       1.33800311      -0.13567831      -0.40967595
O       10.33127379       8.52734335       5.49041309       0.68487388      -0.13856558      -1.54416256
O       10.09544568       2.10133181       5.14364304      -2.18338166      -3.02175975      -1.43286652
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.81600562 stress="0.0532089817210245 -0.01144837763319833 -0.01765883786637264 -0.01144837763319833 0.04252144473683734 0.001676019438268413 -0.01765883786637264 0.001676019438268413 0.034258901526470216" free_energy=-2696.81600562 pbc="T T T" config_type=melt 
Hf       1.62440158       6.80946841       4.93476757      -5.45045201       4.33309512       1.90378750
Hf       8.82097709       0.05783729       3.59617924      -2.00883989       1.01820768       0.10959505
Hf       9.93354581       2.73268218       1.68553210      -7.81653830       6.53853528      -6.25454904
Hf       6.68694013       0.90104158       0.43099961      -0.75750022       0.65888927       0.42636324
Hf       2.85829366       9.20885148       3.26661598       4.76973734       2.54436938      -3.18743326
Hf       6.47982629       5.16818748       6.44556033      -1.40798228       3.29256091       0.89701849
Hf      10.90719751       8.27441597       2.49087442      -2.80958241       5.64983680      -5.07550652
Hf       7.15017771       5.23889746       0.52585794       0.91236444      -1.26195315      -3.55277176
Hf       6.61598701       8.91174435       1.43705046       0.47817702      -1.64916358       1.82799644
Hf       5.73692817       2.07468085       7.96651290       2.60078737      -1.18653096       1.67631852
Hf       7.79521717       8.34232233       5.00637902       0.59022760      -0.11763064       0.42178446
Hf      10.81281224       0.99636954       9.31056518      -0.86335895      -5.23671045       0.78250844
Hf       1.55147990       3.89689338       5.42687937      -2.35032749       0.54177638      -3.77599531
Hf       8.86036834      10.85904764       7.17567939      -0.58027258      -1.15963744      -1.37917595
Hf       0.62292043       0.36850499       1.18027726       1.57527387      -3.21570187      -3.16144190
Hf       1.49049911       4.96930867       1.95175225       0.02825217      -1.78984127      -4.36414082
Hf       9.17618187       2.96301902       6.11975814      -0.74113831      -1.91512028      -1.41980239
Hf       9.80566709       6.48102722       7.32201937      -3.44305771       3.03941598      -3.83644883
Hf       1.17353263       0.65768822       4.42591504       1.89271929       2.32147079      -1.46246636
Hf       4.68365658       6.41657815       2.94964928       1.30449024      -0.33425857       1.20414051
Hf       3.66018035       2.14199707       2.53867585       1.07841542       2.38067468      -2.67741523
Hf       2.74396885       8.00219672      10.85907752       0.79705646      -2.98651298       5.11604353
Hf       2.94007293       6.42192013       7.73153462       3.88796448      -1.83288438       0.81025417
Hf       1.58055627       9.88648635       7.50507027      -2.91541153       1.45027299      -0.28457624
Hf       5.75144742       9.07766343       8.00804043       1.18712106      -0.98110190      -2.98570886
Hf       3.80017090       4.46692952      10.22165218       0.29027181       1.36729228      -0.44098826
Hf       6.63474350       3.45231699       3.69486251       2.01962713       0.80387582      -3.00928302
Hf       5.30673262       0.54092278       5.17786224       0.48515667      -4.17179308       2.23740256
Hf       2.48792052       2.43395848       7.95101143      -3.73248190       1.28815841      -1.49518539
Hf       9.15724043       9.33976118       9.96961472       4.55029640      -0.79638373       1.93140818
Hf       3.78393300      10.65619271       9.76907613      -3.82404699       9.23794035      -0.96575778
Hf       8.87926267       3.31697100       9.19056094      -1.45534489       0.27852197       2.85833796
O        2.92931731       5.15746607       6.04984023      -1.08515750       0.39816197       1.43901286
O       10.74995375      10.36760917      10.80197554      -0.36128885       2.20680700       1.57242204
O        7.50926775       3.82884596       5.40002581      -1.31853476      -1.19976040      -0.17601994
O        2.41762440       9.00494235       9.27424635      -1.57407587       1.97515498      -2.25700367
O        3.52497276       6.58112802       9.73300155      -1.97186030       0.33254219      -1.19997387
O        5.16254993       5.48763435       0.04437502       1.67226072      -1.37251332       1.45553704
O        1.93320724       9.39865211       1.61763152      -0.74350767      -2.80813859      -2.23200383
O       10.60614015       1.91336655       2.99672695       5.98633686      -6.88427430       5.53321911
O        5.39985887       5.10581382       4.47308480       2.63915753      -1.26694280       1.41191307
O        2.09438658       0.27347516       2.53274072      -0.31654335       2.30728483       0.90433038
O        1.69283677       6.49569986       0.77832570       0.63194330       0.17458776       0.49594897
O        7.50612669       0.42277936       2.14998828       0.77718903      -1.15379206      -1.94483698
O        2.40093499       0.45811364       8.15868063       0.23175149      -3.47719041      -0.67544843
O        5.66701704       0.28776193       8.83105005      -0.45764338      -1.79399191       4.33815920
O        9.23241547       0.69762606       5.47635380       2.12199064       1.46687927      -1.58173939
O        5.97846981       7.76276516       3.83201401       0.12308144      -0.10460920      -2.00689709
O       10.48090544       4.06775614       5.51263153       3.70799217      -1.28914632      -1.27064797
O        9.90867758       1.88812579       7.70606482      -2.50942102       1.55400477       0.00397086
O       10.74999784       1.81716301      11.01751044      -0.70513929       1.43911920       4.80062384
O        2.32289725       8.35637140       6.56871062       0.16059364      -3.02290131       0.57208185
O        2.00873327       2.56999813       3.67756664       0.90835019       1.59449701       0.65840691
O        7.46828537       9.73689902      10.97781197       0.73769912      -0.35538022      -0.45658957
O        7.58630616       9.05497547       7.05392485      -2.19073531       1.34029814       1.88135508
O       10.65233423       8.14523802       0.52807042      -1.71308525      -0.45987169       0.76927497
O        9.20804230       4.22958037      10.84027626      -0.32742372       1.74808780      -2.21114208
O        4.98617668      10.39707707       6.93846186      -1.12102208      -2.00866541      -1.67066426
O        4.16758892       7.68319748       1.41527364       0.46458763       0.22455362       1.49398499
O        4.92294975       2.13090357       6.26259540      -0.75877694       0.45231301      -0.75865706
O        8.79027671       4.76282384       7.26265859       1.20665095      -1.10866717       2.52140951
O        7.66121807       6.84651589       1.17389318      -1.73765098       4.05740406      -0.41651039
O        2.35655619       4.64524901       8.68026989       0.25503001      -0.51845890      -1.04112055
O        4.20209280       4.19015847       2.32127646       0.01719863      -1.14943045       2.19496209
O        5.18172939       7.11450278       7.06107890      -0.51833531       1.62842470       1.56972685
O        0.58868178      10.80056712       5.88601311       1.00967911      -1.59981194       1.77496494
O        1.31710553       8.80239653       4.00086066      -2.40829906       0.21520617       2.35873102
O        1.71160248       2.05980594       6.05645879       0.31354067       0.92610513       0.22621842
O        7.16055490       3.43720261       8.33682739      -0.55250122      -0.88602673      -0.78607128
O       10.90065004      10.26496789       8.58678399       0.74916646      -2.20551249      -4.15191526
O        0.02389722       6.94558048       3.61871224       0.62493207      -5.06747087       2.57193823
O        7.09841750      10.51085807       4.75648441      -0.32360298      -0.86467384      -1.37723711
O        3.98118659       2.04581996       8.86496257       3.56084059       1.65621920       3.77155136
O        5.08302801       4.86402882       8.46896946      -0.64254798      -1.46862527      -1.53142201
O       10.49800937      10.51826325       2.52963587       0.69648799       0.04526740       1.03528235
O        8.70389287       0.22841292       9.12326893       0.55143313      -1.55893737       1.18383313
O        9.76696961       8.37009169       5.92019588      -1.35252317      -0.93407141       0.57131655
O        7.69487357       2.47444903      10.77619018      -0.63740316      -2.38698736      -0.39940839
O        3.29203691       0.05562703       4.44831898       1.87470030      -0.71292311       1.23759522
O        7.83221933       6.46828382       5.79747800      -0.93725425      -0.04887758       0.92904416
O        8.34891212       2.20645214       3.44820859      -1.17603284       1.48055271       0.71089957
O        8.70331973       8.69175782       3.26566641       0.27046439       1.38851650      -0.44451654
O        1.83183031       5.35674409       3.77749871      -0.16748835      -4.70412957       0.90366364
O        4.57380783       9.14006041      10.22683566       3.03799109      -4.20395542       0.20715051
O        5.17498021       2.04651450       0.93130034      -0.14937049      -1.29996791       0.66514451
O        3.30372432       7.02767142       4.17761545       3.46555743       3.49012560      -2.37027086
O        5.58761852       1.74093443       3.73046325      -1.64211368       2.12655207      -1.99709121
O        0.79847950       2.32680882       8.75592144       2.51736459       3.53871139      -0.12883175
O       10.77187696       4.30676474       2.16626905       1.86093047       1.20048630      -0.55522407
O        7.28795156       0.69367816       6.91271171      -2.71203128       3.05821772       0.55197401
O        9.10974424       7.55992744       8.74224035       0.66380674       1.65401640       2.05270851
O        7.90841214       4.53140426       2.00833563      -1.97127682      -3.55346367       4.60287015
O        2.47300885       3.62362371       0.54228188      -0.07673519       1.04803158       0.81481520
O        5.35783273      10.23949675       1.33625812      -0.44489543       0.96362670       0.10427000
O        0.38101913       6.07080487       6.52623752       3.64416109       0.15299418       0.46362807
O        2.45199555       0.70347399      10.91220850      -0.17019533      -2.48525015       0.41299225
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.83681621 stress="0.06820752208045203 0.0017240418404187963 0.004304944224286612 0.0017240418404187963 0.07846100776781477 0.01165029291257525 0.004304944224286612 0.01165029291257525 0.0318931352115758" free_energy=-2696.83681621 pbc="T T T" config_type=melt 
Hf      10.35408248       9.27923956       3.09244910      -0.32954228      -1.20649895      -0.02391102
Hf       7.66031903      10.69610168       4.21418409       3.14776089      -4.02175008      -2.34777388
Hf       8.39431825       1.87604061      10.12688581      -0.85068721      -2.31532325       2.31024999
Hf       7.32605535      10.29123320       0.07986858       1.35479732      -1.00240144      -1.75123774
Hf       5.21741299       0.46920470       2.02177901       2.65921592       3.88926691      -4.02808001
Hf       6.63059600       3.80527630       7.70520166       4.83784598      -1.20019416      -2.31608026
Hf       2.33487679       9.27585959       0.66316372      -0.99200234      -4.19975017      -0.24792281
Hf       5.18763152       7.87710463      10.59290569       3.47618387       0.79122722       2.96079337
Hf       7.11808858       4.08762249       2.20577482       2.17469112       6.34007515      -0.50351206
Hf      10.53145928       4.08009778       8.59837866      -1.67141599       1.03968740       0.53037503
Hf       6.56603985       7.56688611       3.09359938       4.38754998      -0.94105497      -0.55245490
Hf      10.81707015       1.92121748       2.80586867       1.81110645      -3.34367288      -1.33835232
Hf       0.96572469       6.00864525       3.16256073       0.20856651       2.31287891       1.48861377
Hf       9.56408636       9.90499559       6.61366501      -1.14524399      -2.57101465       2.78175252
Hf       1.80752868       2.86832108       0.39285528       1.27441511      -0.42762034       0.70062447
Hf       9.95828308       4.62364647       1.10213366       0.66724608       1.89194566      -4.65310562
Hf       9.89773825       3.90863723       5.23659956       3.61515256       2.54542824       1.58654521
Hf       8.03019912       5.89374797      10.14247959       2.28934215       2.96548342      -0.47837394
Hf       2.63651085       9.95248380       3.74001061       0.48159237      -2.35824339       0.73420845
Hf       4.49709531       6.17384391       5.69505464       5.01882020      -0.23914620      -4.24219037
Hf       3.82151308       3.22149443       3.29527749      -2.76291694       0.48564238      -3.18311543
Hf       3.72402174       6.38834261       1.85334922      -2.64347074      -3.03084880      -1.90595014
Hf       2.16273601       4.13578702       6.00282176      -2.85845147       0.16797824      -1.20996370
Hf       0.43823208       0.07252348       9.77420297      -2.78888154      -0.53920862       1.30147093
Hf       2.99417603       8.74998043       8.00481074      -0.70228166      -0.61663901      -1.28889368
Hf       0.49087133       6.95237143       9.81389945      -1.10889179       2.44800658       0.50277870
Hf       6.29081072       2.44746562       4.46819599      -1.04733281      -1.17217217       5.40720947
Hf       6.63510260       0.04405746       7.56385435       0.72799808       1.95202357       0.43065855
Hf       3.64081328       4.98655289       9.25042888      -1.52253055      -0.16908119       3.20766603
Hf       6.72445023       8.23295986       7.49755956       1.06814198      -0.62986290      -0.55458712
Hf       4.11750736       0.47457257       9.76104204       1.25929653       1.82642127       1.53638987
Hf       2.16172735       0.32167946       6.40457905       2.20749173       3.96754660      -1.45449790
O        9.85106977       6.35246474       9.03993507      -0.04231717      -2.42052154      -1.39280751
O        1.14053180       9.50251476       2.14789398       0.14912713       1.60432657       0.82154604
O        9.08769684       4.51284014       6.90922877       0.35713844      -2.15399226       0.35749885
O        4.76215817       7.66264825       6.69820258      -0.09610023       2.73320094       2.86456652
O        3.87166683       7.63167929       9.29127464      -1.94752189      -2.58768278      -1.89205126
O        4.75251507       5.84660620       0.07032311      -1.81304426       2.56487178      -2.77270612
O        4.08594138      10.30220386       2.54469716      -5.15023626      -3.92804701      -0.23125775
O        8.87142197       2.93015658       1.27018358      -0.26728633       1.42893347      -0.00702660
O        4.84259978       3.87377935       4.87530349       2.47921295      -1.35883252      -0.03506371
O        8.37418788       3.33335540       4.30336676      -3.13514074      -1.84361048      -2.15727249
O        1.94514369       7.19815853       0.69487932      -0.13983030       1.70146330      -1.61437730
O        2.08700261       0.90167848      10.01442405      -0.86821297       0.66941213       1.74993948
O        9.08682236       0.24775422       0.05821550      -0.11773092       0.32349776      -3.22073252
O        0.21285825       0.80078040       1.08728886       1.56350495       3.03698309      -0.19908386
O        8.15562055      10.34122034       8.55482925       0.53516470      -0.18714434      -1.68453369
O        2.82593850       5.10115094       4.23804365       1.03969084      -0.39600156      -0.51334494
O        5.98420211       2.72837418       2.55784931      -2.03639347      -5.21505067       0.29540517
O        1.10717275       8.14448939       8.06897357       3.11310572      -0.31342712       0.12829485
O        0.11776377       3.75471712      10.63518586      -0.66676009       0.76715300       3.26879454
O        3.54399150       5.31251602       6.94327625      -3.70948360      -2.65735357       4.43566659
O        1.95489453       2.43102202       2.54918455      -0.44700171       0.61743685      -1.05621993
O        5.11759088      10.00238008      11.02837703      -0.43486813      -0.02523920       0.44312332
O        7.33579686       5.44180393       0.83572447       2.51295894      -0.94406250      -1.54029860
O       10.13884703       6.50215692       0.13793246      -1.23632736      -3.47636068       2.46413324
O        6.79533648       1.47374872       8.96607381       0.88044817       1.97953264      -1.63228312
O        3.33196197       9.91794748       5.65141526      -2.25314443       0.22745587       1.92505039
O        4.04513550       8.20493636       1.33966631       2.22107377      -0.04114106      -2.41858669
O        6.67100502       2.11444153       6.39112245      -1.12750749       0.89363744       0.15267497
O        8.27270043       4.02563581       9.36572481      -0.79392033      -0.09856922       0.58714674
O        5.09026326       4.71550192       2.03225650      -1.17319289       0.91633846       2.92259802
O        1.56843078       5.41932735       9.25407255       0.61038995       0.24126352      -0.74988921
O        6.66378044       0.94253890       0.08044150      -0.51095315       3.22733958      -1.91137920
O        2.51190504       7.72528316       3.20808059      -0.71414927      -2.05747747       1.48482053
O        0.72298435      11.08222399       7.77142970      -0.78082719      -0.88766388      -0.84347728
O        5.89721281      10.90279865       4.02327238       0.32872924       1.91175191       0.51429019
O        3.73480546       0.88971938       7.82940494       0.32995448      -1.71590931      -0.19090631
O        5.66249788       9.72143220       8.72325982       0.79213411      -0.81395263      -2.49709721
O        3.09369868       9.96274336       9.50242979      -2.15824145      -1.87035598       0.74131544
O       10.59964821       7.35815693       2.56217031       1.91642425      -0.77422973       2.00545429
O        8.41153237       8.52289906       3.56886772      -3.21696556       1.88665926      -0.24399719
O       10.76540213       4.41722418       2.75254198       0.39448650      -0.75676957       0.56768517
O        5.29285116       4.07810912       8.84822074      -2.57444480      -0.27325936       2.17017364
O        1.49147811       0.27926555       4.38886023       0.14717455      -1.14411457       1.18991357
O        0.35787933       9.05688394      10.32230201       2.13751933       2.88417715       1.01326730
O        8.77752298       8.02998219       7.04747601      -1.70109585       3.16035710      -0.50326876
O       10.22623464       2.09987307       9.10248267      -0.95536214      -1.01125413      -0.06834454
O        4.36042409       1.27832386       3.69208100      -0.75692819       5.31816721       0.85643882
O        6.70083758       9.77437724       6.11916778       0.01443279      -2.30540002       0.35979766
O        8.34098189       0.28954544       5.88330735       2.54984826      -0.02330039       1.15776346
O        7.34748028       5.62846229       3.53233151      -1.65779045       1.73223274      -0.89033432
O        0.57821840       5.45796851       5.03935764      -1.57725660      -0.56749983      -1.04918497
O        5.13203759       8.00420860       4.23256026       1.50996849      -2.76554450      -1.49398968
O        2.90341310       3.20837460       9.93349838       1.14868712       2.77591453      -0.50957738
O        6.71407637       6.94023827       9.18101791      -0.61306920       0.99777486      -0.05582658
O        4.22226305       1.49865182       0.52734356      -1.71065845      -0.66506280       0.18798346
O        2.68263340       2.34477736       5.94937722      -0.32759198      -0.80551159      -0.17217157
O        7.16335774       8.09979269       0.42678991      -1.54199554       0.46076971       0.35052075
O        9.51545487       0.14639907       3.02272624       0.48358814       0.24315200       1.49633902
O        6.23226800       5.50901197       6.97309959      -0.65042740       0.64489104      -2.75176755
O        2.39277639       4.70685270       1.40873328      -0.35939170       0.45813655       0.91379239
O        0.49974469       3.88948486       7.09883947       1.14513160      -0.68500130      -1.01212095
O        7.06002481      10.85615328       1.80342094       1.04001340      -2.61216409       6.27580955
O       10.48359542       9.30213434       5.06661340       0.48183875       0.70253225      -0.52230570
O        0.28096765       2.60288856       4.56884305      -2.86214254       0.63301661       0.73214708
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.57998536 stress="0.049302363487589845 0.004957823467698425 0.009502682240112739 0.004957823467698425 0.03550432180916268 0.0076999817060368885 0.009502682240112739 0.0076999817060368885 0.0450129286208094" free_energy=-2693.57998536 pbc="T T T" config_type=melt 
Hf      10.43697004       9.28672561       3.03944053      -0.49846400      -0.40982515       3.12929013
Hf       7.74712395      10.69070826       4.23998444       2.02796644      -1.69017144       0.65996195
Hf       8.46660114       2.03770501      10.14716513      -0.97818393      -2.13959004       2.47017137
Hf       7.40102268      10.25185317       0.08329987       0.33526475       3.11546007       2.31960705
Hf       5.28202212       0.48186957       1.94157910      -0.13234466       0.18633071      -1.64120156
Hf       6.63248459       3.71212417       7.84293219       0.62150001      -0.03219398      -2.71092895
Hf       2.27429364       9.19541942       0.57758539       1.41765723       3.03447303      -0.50410064
Hf       5.32075071       7.99911531      10.62228274       0.13371410      -1.18862143      -3.13637611
Hf       7.09497399       4.10899188       2.36721395      -1.35501573       0.69675332      -0.84094882
Hf      10.48588255       4.19560076       8.60964900       1.98605337       0.62002944      -1.18972373
Hf       6.51333107       7.64349578       3.05089191       5.64618881      -1.83073431      -0.12520892
Hf      10.83456618       2.03414676       2.76518108       0.63798038      -3.38224697       0.48896596
Hf       1.03569225       5.97192278       3.15308657      -1.59091671      -0.67845590       1.80632340
Hf       9.60470331       9.95552478       6.79598115       1.60668273      -3.90660494       0.34115348
Hf       1.86878704       2.98037021       0.51483164       0.54890537      -3.02630236      -0.71999965
Hf      10.04497659       4.58107362       1.07259422      -0.43631789      -3.83258427       2.84185672
Hf       9.92888048       4.08441489       5.23582582       1.66867805       2.65031578      -2.71194602
Hf       8.08694422       5.85516156      10.13474418      -1.55810736       2.28404292       1.10963511
Hf       2.56087463       9.92089949       3.61154287      -0.56594676      -1.65474852       1.49783387
Hf       4.31842017       6.15116495       5.63861944       4.87546601       0.92597864       1.84545005
Hf       3.78848059       3.16647464       3.29488484      -4.18552444       7.91789073      -3.72933260
Hf       3.68157141       6.42594456       1.77781896      -1.55627834      -1.20146359       0.34318072
Hf       2.17960747       4.15195504       5.93474157      -0.49659760      -2.69370946       0.70745978
Hf       0.36684843      11.08121943       9.79655115       0.33633333       4.32111747      -1.63036913
Hf       2.97831301       8.57498494       7.92348942       1.63652734       0.33195882       0.73889147
Hf       0.41119313       6.91570349       9.71888439       0.56406552       2.48436548       0.17617310
Hf       6.16095612       2.45789446       4.68724116       0.87978754      -0.32507462      -0.01542355
Hf       6.65635204       0.07341341       7.49937795      -0.69696185      -0.30564072      -0.56493261
Hf       3.69405545       4.91011794       9.33351816      -3.43278568       6.03810788       0.00097314
Hf       6.68511329       8.09525310       7.38987986      -4.08276561      -2.34754114      -0.58442592
Hf       4.04830432       0.44946631       9.76868126      -1.27439898      -0.11213080       2.00084140
Hf       2.16881675       0.24259673       6.28472865       0.95696050       5.18050591       1.09013335
O        9.62523043       6.17267352       9.00581205       3.89554739      -0.27476650      -0.12668533
O        1.18529658       9.87292723       2.08538448      -0.25130450      -0.94437398       1.25448204
O        9.31119775       4.44675484       7.05919408      -1.39518095      -1.72102257       0.01147081
O        4.59515845       7.77008548       6.92416676      -0.15933701      -3.09433259      -3.65302876
O        3.79168285       7.12745077       9.06385383      -1.04951020       1.59216851      -0.18818379
O        4.21358917       6.32214078      11.06452325       1.53574125      -4.54877958      -0.18952564
O        3.93863329      10.00948948       2.34995218       0.30758910       3.68096844       0.01854307
O        8.91257251       2.94214757       1.12880262      -0.89529491       0.50894093       0.05990318
O        5.02184829       3.93661941       4.92054856      -2.92586308       0.70954945      -1.70768196
O        8.35082537       3.51113095       3.97702343      -1.72107337      -1.71413467       1.16126799
O        1.88723886       7.47986204       0.34439274      -1.83176830      -3.61875473      -0.96049864
O        2.07552545       0.70938468      10.33193723      -0.13824851       1.61052107       0.16693263
O        8.84868580       0.51224328       0.14150604       0.38997453      -3.90190886      -0.16528680
O        0.55322711       0.93154137       1.30163527      -2.15196592       2.95953098      -1.34132625
O        8.37058564      10.50180188       8.31670969       0.03157010      -2.57144722       1.59677066
O        2.73780558       5.52869138       4.13605337       3.35746794      -1.89014665       2.75868826
O        5.81868556       2.30614175       2.05732033       3.18604985       3.97442033       3.33852154
O        1.15486888       8.18355352       7.78353964      -1.03793738      -2.42228620       1.94898060
O        0.01102275       3.72138873      10.78721615       1.22397234      -0.83044504      -0.22738174
O        3.33800273       5.07816098       7.34856125      -0.34876221       0.26750352      -3.99094425
O        1.73619802       2.35382266       2.60805305       1.92176348       3.43531593      -0.12401818
O        5.25334096      10.02299151       0.05718429       0.74478186       0.10415815      -1.72574430
O        7.52220086       5.30699731       0.82025565       1.06174214      -1.54893878       0.71059059
O       10.12381995       6.22374075       0.41447537      -0.24045536       4.82829000      -4.10324300
O        7.08556147       1.51246853       8.79936766      -0.05547609       2.49132385      -0.29986762
O        3.14498828       9.83998482       5.89070643       0.16400584      -1.91677482      -0.62092621
O        4.26609159       8.19914652       1.05842830      -0.97883364      -0.35658242       3.09456278
O        6.25735660       1.91697901       6.48654915       1.14537070       1.67090607       1.87728314
O        8.26779719       3.97185771       9.34724056      -0.66189740       0.68599910      -0.07983227
O        5.02959425       4.64491156       2.39908839      -1.49223099       1.95089637      -1.43044032
O        1.32433333       5.38018557       9.17557340      -1.60357004       1.24517764       1.26804517
O        6.47218685       0.90421308       0.04004047       0.56919266      -1.24344985       0.07852166
O        2.84806364       7.93466712       3.18786658      -1.42188492      -1.87934810      -0.77700804
O        0.94082081      10.89090597       7.78713177      -2.20875542       0.09380439       0.30254650
O        5.99439925       0.61593876       4.23895334       3.49726920      -2.95050474      -0.63793922
O        4.17729489       0.77618597       7.87911984       0.53626705      -0.93287623       1.52634133
O        5.63478139       9.46073376       8.33267945       0.88866618       2.94333332       2.64212907
O        2.78130823       9.78600635       9.57477111       2.36496342      -0.97614645       0.80680302
O        0.01578793       7.38034561       2.58248939      -1.52340393       2.61091804      -0.08985507
O        8.58353519       8.66514207       3.70669688      -2.67188557       0.03730319      -0.81416707
O       10.49344568       4.37559646       3.00204694       1.15965383       0.23056689      -2.26435088
O        5.33306947       4.19221678       9.03336094       3.76318831      -1.96680475       0.05040313
O        1.50502313       0.36362918       4.53565861       0.20500664      -1.04234588      -1.06788327
O        0.26484949       9.34033921      10.31221295      -0.04368614      -3.25430362       1.49943863
O        8.32811220       7.73340810       6.85459107       4.85942724       0.81222693      -0.30597780
O       10.05332779       1.54526021       9.19197280       1.13502843       1.51562179      -0.48531334
O        4.22573744       1.67610904       3.87134905       1.25120423      -7.32626597       1.24927919
O        6.95467088       9.64382476       6.01743742       0.10280183       1.92997831      -0.43995970
O        8.76812035       0.30567437       6.22245796      -1.32309741       2.53227673      -3.59398402
O        6.95371398       5.62300711       3.65971317       0.09608180       3.51632956      -2.13041077
O        0.35688722       5.75238455       4.93791785      -1.20820877      -2.35483054       0.92301193
O        5.27599737       7.83529619       4.32889566      -0.91225341      -1.41014001       0.54532840
O        2.90484551       3.31699288       9.79918338      -1.90948816      -1.78409759       2.94224064
O        6.64288611       6.77629286       9.23315145       0.49226737       0.70158378      -0.02254205
O        4.11549470       1.65898389       0.58223006      -2.13231483      -1.19845356      -0.11131054
O        3.15434348       2.30813697       5.88407843      -3.81655605       2.49241715       0.58523338
O        7.16899008       7.93124460       0.57977377      -1.48375361       1.66154452      -0.67325064
O        9.50411700       0.12394337       3.18308218       0.84468619       1.04226329       0.77184179
O        5.97596131       5.27484386       6.51147369       0.66301082       0.02137476       1.93739115
O        1.99991978       4.86503649       1.55784655       0.88838113      -0.13028324      -0.59177740
O        0.73187037       4.28206601       7.13647797      -1.59369943      -1.91876070       0.58331873
O        7.21701321      10.41762819       2.44459414      -3.11995987      -0.73486472      -4.85739812
O       10.82304193       9.39233923       4.94581376      -0.70390028       0.39841410       0.06224343
O        0.09847901       2.77636377       4.75733823      -0.31023712      -0.82714707       0.56264468
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.58082811 stress="0.046890192912993484 -0.009418870044717607 -0.016205264090694192 -0.009418870044717607 0.05442265994772904 0.008203170374210969 -0.016205264090694192 0.008203170374210969 0.04732622132018068" free_energy=-2690.58082811 pbc="T T T" config_type=melt 
Hf       1.66593100       7.94999488       3.99037973      -0.60618380      -3.54301854       1.51597038
Hf       8.68345760      10.77206911       4.03031702       0.30204093      -0.69916752       1.60394976
Hf       8.93093581       2.60089578       2.16154841       2.42281079      -0.87208670       1.13530569
Hf       7.16306195       0.07724834       0.96832105       2.65228745      -2.74415883      -6.27893038
Hf       5.04602763       9.53398511       3.19913792      -3.97142004       3.18246479      -0.21359864
Hf       7.07316129       4.38303152       5.36771586      -0.47241594       1.08536061       4.63537405
Hf      10.29575535       8.81470075       1.27643749       3.49252580       0.72076376       1.60824630
Hf       8.88956022       6.05159286       0.45391804      -2.16799877      -5.46217225       0.62341775
Hf       6.41516962       8.23250323       1.14226555       0.51025389      -4.00332230      -1.43418830
Hf       7.30905427       2.41735560       9.03547800      -0.50073319       2.69666645      -4.21778441
Hf       6.40004091       8.02819190       5.38250446       4.01767661      -0.77667268      -1.65596211
Hf      10.09065917       0.76034516      10.07109750       0.73007325      -0.74380776      -2.56624614
Hf      11.01122200       5.66121409       3.24377219       4.00547565       2.08816380      -2.02251725
Hf       7.23194377      10.64430081       7.02373452       4.51281966       1.84968201      -0.29834726
Hf       1.42229729       0.24493872       3.97329456      -0.38941392      -2.62619403       0.27364355
Hf       0.39874997       3.28428728       0.02496108       0.77646265       0.57623838       1.34561462
Hf      10.82812278       2.69785163       5.61994447       0.47872978      -3.19446710      -0.12011199
Hf       9.67971418       6.42595456       6.45407314       0.35726453      -0.88560302      -2.90948126
Hf       3.79137218       2.66291756       4.54957928      -0.92890043      -2.90512056       0.46986502
Hf       4.16802222       6.01747685       5.02083363      -5.42239982      -1.18489888      -2.12866874
Hf       2.98532999       4.03913440       1.37572467      -1.59669811       0.98158203       1.24763814
Hf       2.78853225       7.74185438       0.47438385      -4.19433187       2.77152143       7.25469500
Hf       2.78320648       6.00877332       8.36686411      -2.87454529       2.55412088       0.31972289
Hf       0.80624012       9.90041024       7.08242452       2.36323414       0.86431311       2.71192838
Hf       5.24842660       8.82916323       8.85956072      -1.77608535      -1.55293231       3.59167458
Hf       5.30574906       5.60374790       9.86910895      -2.67579136      -2.32857544       0.13919684
Hf       6.07987295       4.24430933       1.81927308       3.61398536       0.35027070       1.87549290
Hf       4.08973111      11.03674900       7.23388189      -3.85005353       2.58075859       4.48270459
Hf       2.41263496       2.82712932       8.15153836       1.02753131      -1.13169791      -0.94808010
Hf       8.96806570       8.48131832       8.99478008       1.94204151       3.75511196       0.00023911
Hf       2.20543371       0.27708484      10.81495675       2.29984524      -2.37005239      -2.89214001
Hf      10.37992615       4.28722695       8.66714240       0.07627509      -0.03531754      -3.45799470
O        1.44399858       3.83691670       2.44282340      -0.86989830       0.21479721       0.35701590
O        0.74626366       7.72771179       0.60507707      -2.40475556       1.07493223       0.27659409
O        7.44684255       4.15447231       3.58404264       0.67454686      -1.50678492      -3.70209999
O        2.25839286       9.09322510       7.93608021      -1.20784196      -0.55096393      -3.13132537
O        3.27572237       6.77035529      10.16931660       2.42138186      -1.72236566      -2.37409922
O        7.63039928       1.18097925      10.36801725       0.78985880      -2.56427162       2.70249873
O        1.99842284       6.39545133       2.37405033      -3.97912072       1.64832058       1.68745613
O       10.52694523       0.67006041       5.28662703       0.97741492      -1.45941839       0.10895418
O        3.84711406       5.66179801       3.04198812       2.03060582      -3.32506449       2.64646581
O        2.31972542       9.15723710       3.03723782       1.74298541       6.07089291      -3.86688935
O        9.80543328       4.21965114      10.59887303       1.07249768       1.85656645      -1.39909695
O        9.49111192       9.98723771      10.42437293      -0.57323553      -0.13016826       0.87277137
O        0.71629437      10.83151331       9.55066830      -1.81909456       1.49025635       0.74315651
O        3.82613642       9.86908751       9.41301575      -0.20676310       3.07314673      -0.30333653
O        7.70020312       0.67979948       5.31961175       0.86886774       0.15229746       3.08079330
O        5.74141345       6.05792341       6.01111953       2.98988622       2.04038077      -0.03575729
O        9.65642376       2.47608837       4.06039427      -1.11577809       1.90865692      -3.63522639
O        0.62682267       3.26464231       7.38428706      -0.26144811      -0.54056032      -1.71590614
O       10.64175710       1.71585672       0.85546463      -2.41738286       0.05981120      -0.23101100
O        2.65549271       5.47416087       6.60140367       2.48202559       0.18408592      -4.74488174
O        1.45374431       2.06795565       4.69511852       2.23166336       1.18796787      -1.19760380
O        6.07236968       9.39786516      10.73523634       2.10872283       1.08405976       0.24986650
O        7.02582660       8.71425295       8.27136188       6.44342654       1.34150885      -2.63249723
O        9.28671339       7.75233432      10.91918783      -1.13812303      -0.53552486      -1.80215181
O        6.45545457       3.96516895       9.94285436      -0.57065498       0.36287061      -0.94504032
O        4.95933123       9.37292451       6.64300329       3.22814626       0.11300180      -0.43887571
O        4.41865214       8.40125559       1.57182253       1.66189177       0.23050881       0.17399957
O        3.08834881       1.20828710       8.91782353       0.42534883      -0.05968478       1.65175170
O        9.62476614       4.08475189       6.29230156      -0.63877025       4.07061248       0.58708626
O        7.35098400       6.30588578       1.66809461       0.88737393      -0.29533539      -2.27421785
O        3.32358267       4.34889851       9.10751732       2.63324409      -1.15139430      -0.60080075
O        4.77377573       5.33735270       0.93599532      -0.70143986      -1.11468678      -3.74502662
O        5.03364356       4.11681071       4.79727952       0.74511092      -1.18005426       0.48594039
O        2.37509376       0.45030792       6.68630701      -2.26226860      -1.60729464      -1.61430405
O        0.96453965       9.56214368       5.10555691       0.13860224       0.18801307       0.12283662
O        3.71298144       2.55556385       6.54209643       0.02437311      -0.10761049      -1.75743120
O        9.49469549       2.44418972       8.92155217      -3.33119081      -1.15983804      -0.24231023
O        9.02711525      10.75112691       8.05280521      -2.61319857      -0.86832608      -0.58437120
O       10.32177675       7.60067657       3.08264083       1.28495977      -1.07690740      -0.93567698
O        8.31284632       8.96088388       5.62398967      -1.93496486       1.01097707       1.01292675
O        5.57655445      10.93860988       1.57928214      -5.12256057      -1.39812647       4.14317949
O        4.85114914       7.07746174       8.29905994      -2.04310573      -4.00192543      -0.82522488
O       10.92320337      10.34621311       2.37834545       0.23771424       0.23968205       1.12344700
O       10.77947752       8.44496217       7.85769424      -4.16698700      -1.73650860      -0.02790662
O        0.33212629       5.99982632       5.14204169      -2.07226950       0.66891614       0.74058883
O        7.89232286       9.24575878       2.01894985       0.74697474       1.10833401      -2.30204877
O        3.76407043       0.43113967       3.70261191      -1.71016930       0.88298567       2.46444999
O        8.05911965       6.51601272       5.28193271       0.73978195      -1.46081007       1.65620602
O        8.64456541       0.53186149       2.03777377       0.50533825       3.68808136       3.64099471
O        6.15257237       7.87483184       3.28537969      -0.10657454       0.23969201       3.46223055
O        1.79413283       4.58411604      10.95700860       1.70496343      -1.18017128       2.65557228
O        6.31027431       7.01357015      10.24502135       3.40043429       2.04101468       2.57067369
O        5.22746496       2.68675590       2.47794364      -1.66247665       1.33279253      -0.20767060
O        3.82814341       7.97918665       4.45291433       1.08964982      -0.64450717       1.94387958
O        7.32317887       3.23796280       7.01978962      -1.09611797       0.25594373       0.00260382
O        0.61149359       2.21410347       9.43470270       1.26847363       1.93399739       3.54465066
O       10.13064755       5.19445402       1.60217092      -0.58292365      -1.30050982       1.09365338
O        5.87605934       0.84373256       8.11701426       1.71392909      -1.87867762      -1.96117150
O        9.00654403       5.97180126       8.21259246       1.04235994       0.92996861       0.70471220
O        7.86927425       3.45378761       0.81073606      -1.63008116       0.43358141       2.70185927
O        2.48338392       1.63849642       1.15070083      -0.44913006       1.62463562      -1.54871728
O        6.80472678      10.21233397       4.10188571      -4.09427632      -2.24509473      -1.10178355
O        0.93757068       5.40368303       8.74314016      -2.22758999       0.11946940      -0.25931658
O        2.27325699       9.59240065       0.41988178       0.54327603       2.94207342      -0.75566603
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.66591584 stress="0.03606972582157904 0.0063456538486521405 -0.0076192742869413375 0.0063456538486521405 0.06196764476592218 0.0043819575812399725 -0.0076192742869413375 0.0043819575812399725 0.03871287610540073" free_energy=-2698.66591584 pbc="T T T" config_type=melt 
Hf       1.74730752       8.00258559       3.97118261       2.70761230       2.16679984      -0.11265519
Hf       8.53931734      10.85810351       4.13494674      -0.50703386      -0.11001802       1.11554452
Hf       8.98290739       2.74948811       2.12590835      -1.83635914       1.02164036       1.08249197
Hf       7.02186159       0.08973305       1.05944974       0.30043529       1.98890083      -1.89087768
Hf       4.97962443       9.77348165       3.04476852      -4.59703880      -2.02740074       3.52944049
Hf       7.03127333       4.38922445       5.41719984      -1.88811522       0.29891689       1.37795186
Hf      10.31194148       8.77521586       1.47849535      -2.77831489      -0.44040982       2.01773740
Hf       8.91588651       5.89935953       0.53564278      -1.60084532       0.77540230      -0.14870862
Hf       6.44366907       8.17947589       1.24527249       3.24492155      -0.92200522       1.15534673
Hf       7.27182163       2.35901081       8.99219051      -2.56038933      -1.38782684      -0.98874703
Hf       6.41077787       8.03081869       5.42431979       3.12397901       1.37864513      -1.87772057
Hf      10.26143130       0.72110464      10.02663396      -5.64229255       3.85963060      -2.26180135
Hf      11.06656312       5.48370867       3.20489688       1.99159289       1.77045071      -0.02452282
Hf       7.37984222      10.60552458       6.99677288       0.02242282       3.00130438       2.18616928
Hf       1.56875611       0.19592159       3.91844183      -3.22387121      -2.80986371       1.48782430
Hf       0.28665552       3.34805725       0.15857310       1.77376560       1.53310344       3.59190245
Hf      10.96991728       2.55887419       5.66067883      -1.59414683      -1.97516253      -2.22348959
Hf       9.73266588       6.50714214       6.49471297      -1.00855066       1.32656560       1.59342171
Hf       3.82208378       2.54263485       4.46962418       2.73409222       1.77097379      -0.02719339
Hf       4.11538008       6.11078070       4.98254157       4.91091920      -2.90318294      -4.18689842
Hf       2.94906425       4.01024152       1.22306259       1.03824422      -0.26006502       4.04971628
Hf       2.69531070       7.78909500       0.47115271       0.54649957      -0.96214966       2.27761242
Hf       2.60069840       6.11504938       8.23437738      -1.66411673      -0.89220976      -0.69726178
Hf       0.79291636       9.97317398       7.18051855      -3.90356531      -2.35849357       0.03177699
Hf       5.32929540       8.60740508       8.91750375       2.97730921      -1.06501504       0.02580489
Hf       5.48305411       5.65755376       9.80110418      -1.23957666      -1.72557953       1.52873786
Hf       6.04820955       4.20837981       1.86431976      -3.25946773       2.38038764       2.23524522
Hf       4.03310686      11.09726439       7.25456530       1.42061736       0.30488238       0.52400991
Hf       2.47271072       2.64791247       7.93630780       4.42518358       0.98059132       3.76167789
Hf       9.10498961       8.62251680       8.96718677      -1.13557317      -1.69279031      -0.65766270
Hf       2.29292273       0.28556922      10.82794395       0.04107919       2.48656522      -2.65332702
Hf      10.23374668       4.14966770       8.68875038       0.69457447       1.67448665      -5.96011240
O        1.06645006       4.03804509       2.34374248       1.78069913      -0.79095720       0.74884532
O        0.74761421       7.68476484       0.93024802      -1.19903131       1.57442268      -1.32643124
O        7.33366724       3.99687011       3.26067441       0.49013201       0.36311486       3.84486123
O        1.70575144       8.79424882       8.14537065       1.54462436      -2.22967848      -0.23099412
O        3.55710299       6.84255733      10.02439193      -1.00483666       2.11376402      -0.59605824
O        7.79885551       1.26868964      10.77574577      -0.46101859       0.39053751       0.04177087
O        1.78371210       6.52274202       2.74157387      -1.18847449      -0.63996450       1.12113571
O       10.41460831       0.63376824       5.04093311       1.33278508       2.61007626       0.89794251
O        4.21933825       5.12268995       3.23527548      -1.55408048       0.54216327      -1.69233779
O        2.44686205       9.39245974       2.63842276      -1.55825071      -0.11658456       2.24494556
O        9.62651456       4.42179931      10.38889271       0.42487542       0.52046110       4.74262998
O        9.45419984      10.17362771      10.13342829      -0.07685872      -1.66757244       0.84122124
O        0.69120199      10.84073578       9.67262078       3.41625872       0.14860373       0.03929266
O        4.03173454      10.01612559       8.83563562       0.74522085      -1.61469509       0.39472156
O        7.44828151       0.85987871       5.68250263       1.53842871      -0.59899271      -4.42579169
O        5.99617043       6.16307030       5.88091149      -3.35659735       0.30958516      -1.02381127
O        9.38367191       3.04687548       4.02926892       3.59769349       0.29361942       1.57532946
O        0.72358392       2.54723931       7.50962741      -4.40734325       0.19773515      -5.34282694
O       10.44626404       1.61528175       0.71662292       0.48232721       2.00597076       0.33220468
O        2.77422616       5.55227414       6.02666233      -3.60186367       0.07023438       4.41612785
O        1.84036090       2.25981449       4.71369452      -3.95499026       0.44768421      -0.12206486
O        6.62928900       9.99357059      10.83526950      -2.51863393      -2.90386158      -1.61749861
O        7.37814534       8.49730563       8.02295710      -2.61408521       1.08937705       2.24339165
O        8.81795988       7.93080619      10.78364679       2.45002816      -3.59962300       3.77819240
O        6.15051039       3.80946256      10.03624929       1.14598462       0.31131697      -1.81949653
O        5.24651769       9.42016946       6.46556251      -0.43337672       1.08545157       2.49828092
O        4.51153147       8.50894518       1.17817896       0.16946502      -0.54068980       1.43760852
O        3.06316458       1.09986242       9.13818371      -0.05736909       1.05891253      -0.77046252
O        9.98231358       4.60822063       6.72368671       0.15774538      -4.33595060      -1.94702393
O        7.21972475       6.21819794       1.49074425       0.91183048      -0.78334485      -0.79833011
O        3.14537926       4.46592097       8.92509332       0.53030956      -2.21371998      -2.03201087
O        4.45051769       5.00590352       0.33972685       1.17809580      -0.54256914       1.75764266
O        5.00252676       4.09011165       5.20725695       0.64379336      -2.09301497       0.57258044
O        2.06126867       0.06794279       6.57074039       3.28749279       2.04374073       0.46317177
O        1.16592862       9.61479826       5.03728312      -0.33612312      -0.13368465       0.27869559
O        3.73320078       2.00492421       6.49384104       0.50427260      -0.37029601       0.90189626
O        9.20343751       2.34758764       8.92230636       2.32929364       2.25442096       0.37790161
O        8.85248975       0.42306205       7.78300482       1.77853359      -2.71173135       1.15293225
O        9.90539324       7.20744631       2.81293641       0.72604177       0.09809014      -3.36090562
O        8.12121740       9.22827375       5.90504463       1.00555291      -1.25699924      -4.05491038
O        5.02754649       0.10892662       1.91556260       2.52870205       0.59476524      -1.76527264
O        5.02850406       6.51385122       8.07819260      -0.76994332       2.50035243       1.20281662
O       10.44146265      10.13777039       2.99331365       0.71270868      -1.18358162      -1.46094653
O       10.17968424       8.46463591       7.28095490       1.06370305       0.11733161       0.73268325
O       11.10134569       6.49986002       5.07399793       1.66603535      -0.19544114      -2.02948952
O        8.01138209       9.57094328       1.72239620       0.04100011      -1.13678528       1.41578918
O        3.36228593       0.44815442       4.02293849       3.49002715       0.09643254       0.30374081
O        8.06929280       6.27807477       5.52094142       2.29115431      -0.21416662      -0.42774335
O        8.57950832       0.82362930       2.27057677      -1.30910605       0.75270136       2.94444114
O        6.21299313       7.87746240       3.39347437      -0.33530795      -1.19318020      -1.98489617
O        1.91628713       4.84146716       0.03418732      -3.42625035      -0.10393717      -1.49609201
O        6.38749533       7.41230245      10.65540964      -2.91754239      -2.86372344      -5.94171686
O        5.06425008       2.80987133       2.88761339      -1.73501076      -1.47312018      -0.95916698
O        4.01818530       8.04677279       4.48036047      -2.73249193       0.20525682       0.35919015
O        6.87229092       3.37260991       7.22541406       1.65296587       0.89109460      -0.84298206
O        0.78432835       2.49820440       9.65301268      -0.49438780       0.69829845       1.73458434
O       10.17169180       4.62953749       1.63703902      -3.34207658       0.40439098      -1.05509777
O        6.18832783       0.65463358       8.19131648      -2.28071708       0.36454630       0.00644186
O        9.08803729       6.11424021       8.58694727       0.70554092       0.61220317      -0.60614647
O        7.55473885       3.65841205       1.02495107       4.49639081      -1.78631954      -2.64227093
O        2.19317071       2.04075499       1.05768100       0.28938471      -0.73187785      -1.82501873
O        6.53535180       9.86652737       4.19799862       0.57687473       4.05136349      -0.81331815
O        0.67704540       5.40781898       8.30574225       2.52844923       0.88855227       0.67133929
O        2.50845419       9.58919961       0.07762499      -0.06264493       1.13241710      -0.92467009
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.03931587 stress="0.04418942081719335 0.015620352728342597 0.01881425392098694 0.015620352728342597 0.020285088496530383 0.016781710762059827 0.01881425392098694 0.016781710762059827 0.017695324012307546" free_energy=-2699.03931587 pbc="T T T" config_type=melt 
Hf       1.86297666       8.23793319       4.03201822       1.11945807      -3.26557784      -1.49003654
Hf       8.39766301      10.89734215       4.29430702      -1.80889935       1.17176272      -3.74013180
Hf       8.88587013       2.92585458       2.31374576      -2.74431480      -2.22116713       1.81919292
Hf       6.88606109       0.13024537       0.99987125      -2.32818373      -3.33978419       3.79586124
Hf       4.44711672      10.18735667       2.95509234       2.43221459      -3.75032152      -0.40223485
Hf       6.90899851       4.40776212       5.65507437       2.24455308       0.96228840       0.06113299
Hf      10.04750074       8.67448105       1.82640513       2.21856666       1.15330652      -2.75340920
Hf       8.79246542       5.64061166       0.61692077       0.81590096      -0.12276276      -1.55628840
Hf       6.76680915       7.95304052       1.31970277      -3.50683684       1.71998966       0.13384232
Hf       7.09597443       2.16166448       8.83975402       0.48659207       5.15893207       1.88946141
Hf       6.66058907       8.21374641       5.29085939      -0.44552465      -4.39494912      -0.12957980
Hf      10.18631813       0.91318107       9.76605992       1.51409913      -4.39584897       0.00027054
Hf       0.07354181       5.27763804       3.21784820       1.93717584       2.05993955       1.60921692
Hf       7.59820673      10.74503028       7.08599777       1.40611655      -4.68829022       1.63996943
Hf       1.58915095       0.02355189       4.06465629      -0.34496362       0.77352242      -0.93541052
Hf       0.23647933       3.60816433       0.60299554       2.52747287      -2.73917188      -7.79235849
Hf      11.01902238       2.37265302       5.45007449       1.11558459      -3.32393115       3.93111589
Hf       9.95638249       6.64256066       6.59654141       0.85248602       0.34002675      -4.41357624
Hf       3.93355010       2.38515972       4.34667115       1.33777139      -1.52035962      -1.02090343
Hf       4.00310613       5.98550867       4.66630462       5.24287384       2.42483846       2.23858551
Hf       2.89174490       4.01534126       1.17815430       6.80837235      -1.90084379       2.20805518
Hf       2.59817314       7.84351522       0.56552177      -0.52958036       3.80129142       1.89654870
Hf       2.20071551       6.30101097       7.93388750       0.41790118      -1.66162586      -1.20695255
Hf       0.62703316       9.83458030       7.37857453       1.45149513       4.27258350      -0.37506680
Hf       5.58109249       8.29444970       9.00779372      -0.69766628       3.01688181       2.48527283
Hf       5.49383417       5.43951359       9.68564030      -4.62273862       5.73772661       4.57502358
Hf       5.91113170       4.24471763       2.07300441      -0.31462576      -0.78207169       1.08986309
Hf       4.14970802      11.07746169       7.39718752       0.74098144      -0.41328803      -1.83605813
Hf       2.60860231       2.41381679       7.75359401      -1.67231242      -0.24839812       0.61879939
Hf       9.26879395       8.67479928       9.02613647      -2.08376434       2.44183379       3.86904464
Hf       2.58019116       0.50703358      10.64708643       0.03195579      -4.00985826      -1.87794688
Hf      10.13369986       4.10543341       8.39523983      -2.17117402      -1.20688952       1.14714558
O        1.32774497       3.74247145       2.32570619      -1.17675555       1.05072378       1.57204098
O        0.67029766       8.63805592       0.67838862      -0.57949097      -2.36832985       1.52466656
O        7.16209028       3.81347355       3.68808234       1.96869101       1.34175264       0.10897437
O        1.25104400       8.09137518       7.60323005       1.27931645      -1.87691111       0.85799094
O        3.50946351       7.43081970       9.91036024      -0.32166179      -1.90975708      -0.29319534
O        7.35545172       1.06978872      10.64082930       0.07800098       2.02782474      -3.59425004
O        2.54817633       6.97959308       2.48454765      -3.51521069       0.72273273       2.04348173
O       10.70893393       0.46175553       4.60315455      -1.27960130       3.71211260       0.66631018
O        4.08879498       5.23539097       2.97441476       1.03336816      -3.49728242      -3.59902288
O        2.30223239       9.88592010       2.47096509      -1.07279896       0.76008105       5.34448461
O       10.16317355       4.96231279      10.34916590      -2.44229705       0.10142194       2.15228754
O        9.94270374      10.00606385      10.54757310      -1.46522667       0.85410697       0.60287074
O        0.85759003       0.01665464       9.16268439       1.22836862       0.69511658       1.83322434
O        4.04552170       9.97352675       8.86947606       2.25470395      -3.37862936      -0.02963143
O        7.81581505       1.09868226       6.00766958       3.02865974       0.15674557      -4.99413131
O        5.90023279       6.02583583       5.74461870      -2.11876885       2.82584220      -0.95128828
O       10.67037085       3.68018398       4.22616541      -1.89705933       3.15043903      -5.18191191
O        0.63657085       1.67437773       7.19064049       0.02664621       3.15850963      -1.53864797
O       10.10266215       1.99071109       1.06707019       1.11628104      -0.52347451      -1.44166956
O        2.62283132       6.05574847       5.92972291      -2.82791376      -0.47285466       2.75636789
O        2.02940479       2.16884197       4.42324749      -2.35642066       0.17605280       1.19800972
O        6.23897065       9.47355869       0.10001627       1.03976187      -0.86779403      -0.76795627
O        7.38100372       9.10473325       8.32439711       0.36877597      -1.93918423       2.27480466
O        8.82034108       7.44671804      11.09693128       0.98156183       1.46505398       1.96811659
O        6.32556819       4.00046646       9.50755819       5.23282037      -8.66844346      -2.68670754
O        5.92562806       9.59154982       6.44078548      -1.56143159       2.00460877       1.46149428
O        4.39943203       8.45884696       1.94322633       1.07784350      -0.63822448      -2.07763625
O        3.60575569       1.16813733       9.05933923      -0.73678404       2.01823709       0.28141361
O       10.10914920       3.94598860       6.43684791       1.29180986       0.23123108       0.38256908
O        6.65857718       5.84073228       1.27476827       2.06606625       2.10616008       2.49363594
O        3.24590125       4.23029536       7.98134293      -1.33814618       1.69151692       1.25336148
O        4.99132440       4.28544321       0.37545133      -3.67483532       0.53246884      -1.09183845
O        5.10676473       3.90999222       5.09146730      -3.11393485      -1.97527526      -0.54953327
O        2.26911771       0.12077887       6.88326191       1.44386443      -1.98425329       0.13395357
O        1.25922659       9.67279583       5.23199000       0.39808564      -0.64328906       1.66558468
O        4.10571820       1.99902908       6.63912148      -0.11365838      -0.38139585      -1.45526972
O        8.98283531       2.28363906       9.09423854       0.44984877       0.44220480      -0.57856055
O        9.57934869      10.72330945       8.28448815      -2.07614189       4.36584040       0.65046769
O       10.23875800       6.79530316       2.41860274      -2.07119529      -1.19497281      -1.96386237
O        8.32189040       9.20297589       4.96004932       0.74592521       0.16973839       2.39435893
O        4.93266205       0.09611325       1.50264915       1.37135177       2.08093246      -2.10241566
O        5.18662608       6.63229166       8.19585440       0.14696644       0.87420529      -1.58898386
O       10.58397990       9.55182191       3.43845819      -0.09911231      -0.56930594      -2.36752169
O        9.91801112       9.03878212       7.23488100       1.47026709      -4.39500025      -3.99528137
O       11.01395241       6.97569417       4.71836307       2.64311705      -1.65802570       0.31463980
O        7.87820981       9.44675966       2.13704795       2.27479313       0.52192291      -1.06512027
O        3.66052546       0.21261766       4.33809657      -1.25132533       2.31637705       1.21866671
O        8.26374810       6.32406314       5.77125800       0.81116415       0.16467482       0.12161064
O        7.46021163       1.69582032       2.53180637       0.60684436      -3.87882697      -0.89464177
O        6.22738719       7.81318738       3.59226999       0.76929760      -0.67814993      -3.09000869
O        1.70118264       5.22534922       0.46583050      -1.22117897       1.21203149      -2.37231424
O        6.72473158       6.96511593      10.45079874      -3.94654502       0.18126398      -3.71364534
O        4.20242825       2.49388252       2.23884296       0.41990016       2.13487129       3.65280824
O        3.88877188       8.01600921       4.82946063      -2.58021223       0.61669731      -1.17491638
O        7.89999985       3.73201018       7.31537215      -2.63851920      -0.75932088       0.62279227
O        0.27927033       3.08983776       9.38149086       1.66871714      -2.92752530       2.50440294
O       10.10630549       4.34590329       1.66804907      -2.28299731       5.55437780       4.05657080
O        6.32806180       0.76798794       7.80921771      -2.92212127       0.24367427       1.84994396
O        9.39919482       6.87167213       8.33269234      -0.85893701      -1.44455830       2.38849646
O        7.80333479       3.78101032       0.97751641      -0.09166987       0.14793067       0.05627590
O        2.21571260       2.19946449       0.48811181      -1.23776252       1.02383428      -0.68458922
O        6.32572314      10.61297208       3.87946544       1.31990261       0.33545984       0.23543008
O        0.44334148       5.39961573       8.09306783       2.72045746       2.64782745      -1.54724950
O        2.80012515       9.78845741       0.09299940       0.10554866       1.76439722      -0.72875535
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.33314089 stress="0.025762162563194982 0.01152673688421356 0.007460171147692733 0.01152673688421356 0.023673875356551456 0.0038655291055911035 0.007460171147692733 0.0038655291055911035 0.025072154841419593" free_energy=-2690.33314089 pbc="T T T" config_type=melt 
Hf       1.81401195       8.22711915       4.07186887      -2.06926441      -1.98139329       4.44861072
Hf       8.36090888      10.94464785       4.14689918       1.69266892      -1.58293717      -1.16780935
Hf       8.69728619       2.86642049       2.53922822       3.34510586       1.16563087      -1.99689317
Hf       6.83529509       0.04503580       0.93223480      -3.23924449      -2.24695069      -3.30992322
Hf       4.19610570      10.28657632       2.89522506       4.03674158      -3.86642387      -5.24461428
Hf       6.90494043       4.48771800       5.82834155       1.15246579       5.07568216      -3.21196659
Hf       9.90475812       8.60719904       1.82595650       6.22821341       1.23315114       0.75750514
Hf       8.66210920       5.55634411       0.58937677       1.70417985      -1.27481922      -0.02341896
Hf       6.89543639       7.87336299       1.36139381      -3.97796595       2.42207564       1.46635954
Hf       7.03439284       2.14599651       8.76785977       0.74364124       2.83547605       3.67492258
Hf       6.77257011       8.18907956       5.14717652      -0.43460320      -1.68874480      -0.46655549
Hf      10.14129854       0.91672400       9.66268422       4.44303249      -1.39088108       4.89586825
Hf       0.22655677       5.34828915       3.34108025      -2.93563329      -1.20489111      -1.49199077
Hf       7.70134129      10.74541593       7.22024791      -0.60047398      -1.46336957      -3.16168987
Hf       1.47531697       0.02893197       4.25381925      -4.98100049       0.90530617       3.00035038
Hf       0.33424447       3.69694892       0.60125024      -1.89325248      -1.56573353      -1.91573992
Hf      11.04077820       2.31661779       5.37808039      -3.50289478       1.71344764      -2.23933527
Hf      10.19190470       6.73130171       6.48589903      -3.60952713      -3.14600575      -0.86774450
Hf       3.97944606       2.24460870       4.29159682      -3.23226265      -1.48035295       4.61922795
Hf       3.99042882       5.94577343       4.51601030       0.35001416       4.04958070       0.08912974
Hf       3.06761664       4.01791584       1.21534407      -4.69358905      -0.03726922      -0.63379444
Hf       2.53999452       7.99069424       0.62890131       1.08526490       0.35359489       1.31917187
Hf       2.11183218       6.33026495       7.78923762       1.70417287      -1.84476180       0.62506516
Hf       0.60667387       9.81551068       7.45903658      -0.44840748       6.01848315      -0.37922496
Hf       5.66235449       8.34617004       9.13234955       4.00532246      -3.14953742       1.31126151
Hf       5.29091192       5.26439914       9.67429833      -3.07124790      -0.20417737      -4.22390978
Hf       5.84219868       4.23719116       2.24017251       1.57105273       1.84829150       1.50465363
Hf       4.36281618      10.97434046       7.45607535      -2.82214574      -1.35484945      -0.55549658
Hf       2.59494288       2.40377182       7.74155626       5.68137490       1.36670481       2.09076984
Hf       9.33390847       8.72677220       9.26196235      -1.69026973      -2.77308918       0.26188842
Hf       2.75769903       0.54676483      10.43910466      -0.99552052       1.01436167       2.80506484
Hf      10.09502504       4.09481352       8.27012485      -1.16230983      -0.67792041       2.83880143
O        1.28916700       3.86377525       2.45474763       1.11482741       1.22850023       0.23643670
O        0.84797381       8.64799759       0.94065520      -1.63387812      -1.87185868      -0.97595634
O        7.62690800       4.05380637       3.84550871      -2.52681744      -1.18221329       1.59194407
O        1.36438991       8.30071605       7.63660364       3.31178179      -7.74348677       3.24221622
O        3.25267387       6.66320863       9.85583551      -0.29976196       1.18689913      -0.47707170
O        6.74821882       0.57415709      10.14132109       2.71103448       2.87383404      -1.16188144
O        2.61054477       7.40284862       2.66796698      -1.34466987      -3.72567159      -3.77165471
O       10.26058591       0.94195777       4.09185440       2.94342304      -0.23612973      -1.19157635
O        4.14024730       5.22711274       2.21759663       1.17144811       4.04254713       2.80220888
O        2.32465199       9.89179102       3.30222905       2.14059569      -0.80067205      -4.58823376
O        9.88982457       5.24970995      10.16550876      -0.75253869      -2.83317967       2.89833368
O        9.93970985      10.29316278      10.82938891      -1.05721780      -1.41461581      -1.69275445
O        1.15561941       0.29934771       9.27401842      -1.26361260      -0.84289547       0.76038264
O        4.20663717       9.27655824       8.72710953      -3.04278101       4.27163553      -1.24975012
O        8.83845890       0.89785610       5.72050878      -3.78280567      -0.69000517       3.84494999
O        5.62545418       6.39493917       5.43638419       0.89427677      -0.92240997      -0.97846253
O       10.26219393       3.58494878       3.53744425       1.93905097      -1.63598541       6.20666750
O        1.09894839       2.13323490       6.96372362      -7.08271022      -2.33551771      -1.77036298
O       10.19654637       2.08312446       1.05499234      -1.41207630       1.53556996      -0.09476060
O        2.54954420       6.17572028       5.85077714       2.35353493      -0.53552894       0.54915418
O        1.78822381       2.01504282       4.77092046       1.52872151       0.24093903      -2.96831487
O        6.01089583       9.18336091       0.08336085       1.67867386      -1.50143269      -1.35422890
O        7.53301046       9.25466902       8.80412518      -1.03435907      -0.49637719      -1.42322325
O        8.57925851       7.82969862       0.25773043       1.47191160      -2.09176166      -0.52847543
O        6.75615272       4.02537156       9.40846883      -0.36058574      -2.89756201      -0.47477377
O        5.82960990       9.90881609       6.46130027       1.69636210      -2.00809370      -0.01021157
O        4.54868636       8.59511053       1.97881707      -0.15132826       0.86144032      -0.39395094
O        3.95517641       1.44132458       9.04685741      -0.49781353      -1.41756234      -0.30712647
O       10.37640456       3.85899919       6.37315536      -0.55117161      -0.72089932      -1.04991322
O        6.91665739       6.00835257       2.17002079      -0.49368800      -1.02877541      -3.39267897
O        2.48603681       4.31791445       7.66124061       1.03036334       0.34762654       1.37314941
O        4.44813215       4.23038255       0.01642228       2.68908449      -0.97419365      -0.67040174
O        4.86899572       4.06037250       4.35964547       2.41174677       1.13066033       3.06312494
O        2.37721994      10.81112136       7.30894186       3.21858223       1.95789745       0.26096488
O        1.35662829       9.60905374       5.74790327      -1.08853287       1.79370096      -5.61843200
O        4.03368622       1.81356355       6.22618426      -0.18139192       0.96315907       3.29989100
O        9.08810315       2.27815690       8.90479701      -4.66030220       0.64625568      -1.41344924
O        9.32815984      10.76841378       8.32200447       2.33431201      -0.88883194      -0.92173105
O       10.02165285       6.88999799       2.74167006       0.36671451       1.95046294      -0.54120179
O        8.60372331       9.31568113       5.39708935      -4.06138664       1.55470693      -0.69751502
O        4.93338470       0.36368438       0.73215905       0.46483353       0.61747850       3.20627871
O        5.32598840       6.33591739       7.88907340      -1.47239136       0.17974329       0.74058434
O       11.08165173       9.50473102       3.29784174      -0.47496848      -0.07520651       0.33032934
O       10.09906636       8.44043346       6.94313919       0.63296167       5.78401671       3.37722315
O        0.55249146       6.51123421       4.93402349      -2.25092964       0.72009934      -0.97107457
O        8.25747987       9.52624848       2.18824969      -1.71701635       1.27512134      -0.24860330
O        3.61721163       0.32709242       4.34742400      -0.17845870       0.48019020       0.39081281
O        8.18099238       6.47149808       5.96037842      -0.62793763      -0.89496963      -1.25186152
O        7.46893004       1.33401420       2.15246623       1.68790741       1.50775120       2.04222442
O        6.55802631       7.92841344       3.29023229       0.89611319       1.81155133       3.53729205
O        1.46210229       5.37774850       0.37930026       0.69742570      -1.28939685       0.97298405
O        6.39691507       6.63322934       9.88492332       3.58247151       2.97713066       5.64591570
O        4.05121368       2.95935236       2.62157630       0.62561648      -2.20088712      -5.08215057
O        3.76452351       8.14099345       4.62311931       0.20292178       0.09352630       0.41895268
O        7.96517790       3.68252164       7.09842461      -1.05364007      -0.76910841       0.58057525
O        0.15147492       2.58416261       9.59457226       0.28963308       3.43104135      -0.61307444
O        9.89115690       4.83074342       2.00786912      -1.96395963      -0.46788539      -6.48886816
O        6.08932145       0.85224560       7.63493254       3.40323628       1.38211792      -0.36539363
O        9.19404133       6.64501962       8.52638089       0.39746962       3.40642128      -0.57649007
O        7.47057249       3.85309039       1.15906948       1.14098525      -0.36001745      -1.10311256
O        1.98399589       2.42630327       0.33156448       1.50474168      -1.21576357      -0.49464981
O        6.46578533      10.81837360       3.77143386      -1.65036213      -0.49353806       0.28052441
O        0.14930776       5.54360060       7.64400850       3.89862548       2.21595212       1.40814619
O        2.80331397      10.21289411       0.62415479      -0.14593280      -0.97322214      -0.96643918
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.96308386 stress="0.030686432195877914 -0.003057676330062699 0.014687920810035079 -0.003057676330062699 0.028138104710009763 -0.021330229149727462 0.014687920810035079 -0.021330229149727462 0.008175928296506572" free_energy=-2694.96308386 pbc="T T T" config_type=melt 
Hf      10.42831417       8.51368070       4.05571484      -7.46317435       7.12281865       1.02618648
Hf       8.28584170       0.24327894       2.42064739      -0.37523743      -1.75071328       0.92131925
Hf       7.48865054       2.83426382      10.98393325      -3.68994756      -0.41038809      -1.69679616
Hf       8.03153811      10.48462008      10.22894162       0.11304467       0.15636840       0.31264512
Hf       5.26138148       1.19478229       1.13861999      -0.94488057       2.78970330      -0.66393791
Hf       8.05446977       4.72930207       7.60624459      -3.45839491       3.55433984       7.90328844
Hf       1.61884867       8.85803656       1.38696080      -1.20133399       2.15216253      -1.68189145
Hf       4.85708615       8.57830816       8.65678476      -0.58693583       0.09901952       0.90234811
Hf       6.04658110       5.23937352       2.69020008       0.58836952      -1.32161211      -3.02228086
Hf      10.51602345       3.19653112       9.69229063       2.23307580      -1.84669344      -3.68576996
Hf       5.43407774       8.55957855       1.11328193      -1.07729935       2.30838613      -2.42797443
Hf       0.32031636       0.42035307       5.57196510      -4.10261297       4.36363074      -2.22518188
Hf       1.04206067       6.01420039       4.59107938      -1.24265116      -3.28832150      -1.25413349
Hf      10.40338063       7.70078503       7.25162839      -5.02107432       1.90138126       6.15263302
Hf       0.72240054       1.48322044       2.19763254       0.51696247       0.26709941      -0.47921514
Hf       9.39649362       4.53077302       1.69248600       4.55899317       1.89922793      -0.95787336
Hf       9.85885983       3.67428485       4.70761067       2.13247798      -4.11763484       3.42584280
Hf       8.01705230       7.00135479      10.69558785       0.34869351       3.70152741      -3.79081944
Hf       3.66341371      10.64757560       3.91790345      -0.74108396       1.09563989       1.75147144
Hf       4.55921794       5.42083518       5.52805348       2.73450402      -0.25378169       4.38436759
Hf       3.00870582       3.18816637       3.38073874      -2.35037799       1.01661162      -0.58303846
Hf       3.13435940       5.37513227       0.74651580      -2.83042198      -0.32668700      -0.76630641
Hf       1.98319094       3.33738849       7.03951879       1.41798084       3.86294839       1.96474695
Hf      11.08170583      10.85935432       9.54488724       3.07734614      -1.73719131       1.40583792
Hf       2.71238332       8.49977358       6.26756496       1.61058267      -2.83755144       0.21880523
Hf      10.98606131       6.73591328      10.23814576      -0.76724616       2.56721450      -1.33686665
Hf       5.81078321       2.04551040       4.97841239       0.87481285      -4.35488232       0.24571915
Hf       7.99976754       0.19969954       6.59654008       5.37691464      -1.07265563      -1.72719650
Hf       5.09109276       5.26535782       9.04011223      -2.37427803       1.43626031      -2.48744004
Hf       6.48404166       8.57099772       4.62465002       0.15021235      -1.34605352       1.47563418
Hf       5.02033235       1.89761205       9.03469260       1.40848228       2.50202118       0.97825962
Hf       2.93519034       0.42450045       7.42368375       2.86735684      -1.28864842      -0.35189841
O        7.03085491       9.76400705       5.95987004       0.43481841       3.50203199       3.41561670
O        0.55000530       7.76498841       2.91954814       2.89268396      -1.45287838      -1.31781291
O        9.03921242       3.29040034       8.41218071       0.13469757      -2.64654771       1.68141738
O        2.74843735       6.27456528       5.43384137       0.46900534       2.57645598       0.53519729
O        1.01067319       7.58952864       8.05977910      -1.19143883      -0.64411642       0.20015698
O        3.49648475       4.89292070      10.13955735       1.98080535      -1.29633933       2.63263484
O        3.95636968       2.02750409      10.59198800       2.16191466      -2.90230967       1.51937051
O        7.87919793       2.01973947       1.76799903      -0.16416969      -1.42085973      -1.98641882
O        5.74139790       3.58745649       3.87972769      -1.00679661       3.11368914       0.40752658
O        7.85609656       4.29087095       2.66723267      -1.55789893       0.73247673       1.27124315
O        1.27660577       6.04922477      11.04701089       4.75093254      -1.26464150       3.08755633
O        1.37321718      10.73239007       1.54807893      -0.51243646      -0.22532914       0.27051707
O        9.36165407      10.61939437       0.56810590      -2.55833091       0.44868050      -3.37547837
O        2.24578119       1.33631176       3.79615946       0.60470190      -1.55753579      -0.14071087
O        9.30604225      11.02914677       8.47932954      -1.76040261      -1.08042189       1.66646293
O        3.45155746       3.79851934       5.38452001       0.54072310      -0.30065073      -1.54235966
O        5.79329862       3.22246810       0.68147348      -0.52158858      -1.35515752       2.53387181
O        8.89196753       8.02401630       9.12195570       3.02592366       2.47535660       2.42977134
O       10.97071823       3.11037632       1.53046050      -2.06719832       0.63671016       1.47759199
O        3.54582855       4.42479642       7.99148109       2.00363810       2.36314520      -3.16700958
O        1.50363882       1.53468364       6.69563244       0.27383445      -2.62468836      -1.82879575
O        7.11621176       1.27720879       9.93605019       0.36950227      -2.47215011       0.95620086
O        7.12071947       6.14762392       0.97608033      -1.82700482      -1.45645950       3.05355413
O       10.10500092       6.88881894       0.99706242      -2.52911304      -1.97583481      -2.91339584
O        9.20867565       3.38017938       0.02316191       1.35771404       2.72167613       1.79714249
O        3.07677813       9.49616811       7.83386412       2.36687497      -1.75281660      -0.68605133
O        4.30956569       9.55038628      10.85218161       0.63751549      -1.57297031       2.73919947
O        6.15903720       5.10124291       6.82863532      -2.25200593      -0.85921129      -1.08055192
O        9.05809032       6.40444665       7.55580927       1.49359796      -0.95750062      -2.28026704
O        4.01138669       4.43999110       2.32400188       2.33658087       1.46046648       0.04603143
O       10.19633244       5.03606219       9.48212204       0.76819510       5.68672109       2.15349666
O        6.39885653      10.76460939       1.25518217       0.82376668       1.19190816      -1.17339093
O        3.01660129       9.09394753       2.74722198       2.28817676       0.35722786      -0.93732109
O        1.76181699       0.07443962       8.80220749      -2.67406815      -0.37902442       0.53610084
O        8.63144181       4.12449136       6.13552486       2.67467361      -2.92340337     -10.07801864
O        6.70451657       1.48550223       6.62653114      -0.83235333       2.32767165       0.90652216
O        4.30812573       9.31353496       5.19215034       0.60654539      -1.11029579      -0.53711261
O        5.25169784       0.12115297       8.65008500      -1.09680374      -3.15172953      -1.08298782
O        0.19586416       7.65310501       5.70139696       2.65409845      -0.89855070      -6.59899216
O       10.15218945       5.13966160       3.46260587       0.09388550       0.49470189       1.76111276
O       10.83859361       1.74321156       4.06295564       0.45744256       0.97496177      -2.08705562
O        6.90937528       6.59422896       9.22993308      -1.90049637      -2.40144354       0.27734938
O        1.93728065       9.73233177       5.07184598      -1.87529244       2.66890846       0.50393485
O        0.85092326       9.00903642      10.42243136      -1.26084993      -0.09221539       2.02282499
O        8.41853813       8.40308931       4.60154132       3.42350462      -2.50372997      -1.08872713
O        0.26377086       1.38859858      10.33226701      -1.74205577       0.42536619       1.16067170
O        5.34983485       0.83432482       3.40449856      -2.05821446      -0.04949793      -3.87006397
O        4.37136887       0.80908872       5.53359529      -2.02291684      -0.06022262       0.72453646
O        7.97297929       1.01874271       4.16145975      -1.48246999       0.01801056       2.59986808
O        4.40542002       6.76824822       1.20164021       1.09027696       1.17633472       0.52540070
O        0.40787491       4.21179789       5.93334959      -0.28492668       2.24075982      -3.16245365
O        5.95362979       6.76217092       3.92826876      -1.93958173      -4.07354477       0.66364774
O        6.44451245       3.80673125       9.31372468      -0.38060208      -0.59879395      -0.02749707
O        4.05236119       7.10513603       9.43955230       1.44336127       1.10766921      -0.38322129
O        2.24235912       2.68095374       1.60653324       0.93572373      -0.52334377       1.54252390
O        3.52747181       2.16266126       7.83401051       1.04224970      -0.38942169       0.11076438
O        6.66926038       9.01757556       2.83978719      -1.61659388       0.90826759      -2.89525265
O        9.95754321      10.30003647       2.97092293       0.79235489      -1.23582468       1.33117468
O        5.15306255       7.46695037       7.00459182      -1.99378991       0.85628193      -0.55978248
O        1.45627224       4.89346030       3.16908876       3.06953086      -1.23027756       0.25404831
O        1.12147485       3.39098876       8.65560260      -1.32696675       0.31324273       1.03299736
O        6.73654529       8.92367102      10.61193121       1.35459665      -1.88209610       0.76438856
O       10.03602925      10.24214998       5.79879555       0.25624065      -2.69105990       0.76620666
O       10.16400527       1.71861424       6.37354467      -0.95658044      -1.60937390      -0.48838900
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.73705771 stress="0.019781751629963616 -0.007187698572364539 0.00569905046139093 -0.007187698572364539 0.011330727277080985 -0.011795523292908608 0.00569905046139093 -0.011795523292908608 0.01636760496286977" free_energy=-2693.73705771 pbc="T T T" config_type=melt 
Hf      10.33589213       8.53478385       4.07234283      -0.09232377       2.05860680       1.04419631
Hf       8.19675488       0.26364179       2.47384568       1.55827208       0.15596278      -0.60996786
Hf       7.44476613       2.82932114      10.93390501       0.37553680      -0.91093641      -0.42959690
Hf       8.03343559      10.46213284      10.15695618      -0.54667291      -0.90610862       1.55062797
Hf       5.24473573       1.22578279       1.15751344      -2.73066752      -4.53514815       3.69994503
Hf       8.00840575       4.82444053       7.63817034      -0.96001349      -2.91169623      -1.00922218
Hf       1.63303058       8.85910976       1.42370104      -0.37496873       2.09383240      -1.75098801
Hf       4.88052807       8.48927188       8.67724702      -0.96299486       2.10216154      -0.19881097
Hf       6.13440679       5.27612032       2.73026044      -4.41013041       0.74672266      -1.35351506
Hf      10.62505981       3.15933669       9.74459855      -1.04249170      -0.01207455      -1.36142183
Hf       5.38709803       8.50698750       1.16324919      -4.25126298       1.88948595      -4.41732042
Hf       0.31512121       0.38893337       5.58838327      -4.00610784       1.75341217      -2.73731580
Hf       1.05517228       5.94658493       4.52067818       1.24881059       0.07258716      -7.29349579
Hf      10.36861094       7.76335018       7.31813856       1.91972289       2.94134570      -1.70303225
Hf       0.74022035       1.46353936       2.25036177       0.86950518      -0.25893394      -1.79979134
Hf       9.33852937       4.61208978       1.62488598       3.54852136       2.26236275       3.56749979
Hf      10.00131866       3.67479046       4.64147838       3.69621957      -1.40237515      -2.34903175
Hf       7.97472926       7.05830205      10.70513998      -3.49149599      -0.84756022      -0.12742986
Hf       3.67126086      10.75290420       3.86043171      -2.17590363       1.47197913       3.81055555
Hf       4.51395399       5.36577007       5.45103584       2.26858094      -0.45850531       5.17661532
Hf       2.98733343       3.19385713       3.40304616       0.11368422       2.75783748      -1.64141417
Hf       3.10387783       5.41535290       0.78570556      -2.23916398      -0.42068887       2.62634455
Hf       2.06616414       3.33843425       7.05544423       0.82167902       4.36357583       2.28327790
Hf       0.03474936      10.83191507       9.60160201       0.75066991      -3.07798118       2.27392212
Hf       2.69441178       8.56274493       6.19924418       0.15517354      -2.87314644       2.85805896
Hf      10.93657745       6.75062324      10.19906041       6.74861283       4.87129429       1.57203562
Hf       5.79163862       2.01555521       4.91085647       1.36289078      -0.12075785      -1.39660474
Hf       8.04635060       0.25337545       6.59613844       2.50472919       1.39122631      -1.48055115
Hf       5.06561785       5.25386422       9.08816147      -6.21726076       2.03023227      -3.32138962
Hf       6.44478436       8.58565770       4.54398693       2.97547562      -0.52997373       2.32018111
Hf       4.94994126       1.92458680       9.07053737       2.33293561      -2.55753521       1.75839421
Hf       2.92764298       0.42834417       7.41862123       5.29291010      -5.30101885       2.17095731
O        7.07378786       9.67037142       6.24759176       0.79624087       2.07625604      -0.30869099
O        0.67444139       7.79324817       2.90923815       1.23471907      -0.22672795      -0.48590952
O        9.23712845       3.19048959       8.35934829      -1.87242149       0.97584131       1.57083014
O        2.75349244       6.07880419       5.43673185       0.68608315       4.29332555       0.40609014
O        1.09414545       7.78702136       8.06574999      -3.40672412      -0.28253437      -0.89905614
O        3.65062800       4.80469348      10.28207627       1.43944606      -2.82086180       0.04275198
O        4.22137634       1.75471082      10.86996743      -3.05366484      -0.81950924      -4.98326964
O        8.16524865       2.08047935       1.75709480      -0.98849798      -2.38157737      -1.46663508
O        5.50316904       3.63897368       3.79957132      -0.39270079       0.17787402       3.67982827
O        7.72379288       4.44477617       2.72072786       4.93220995      -2.62857980       1.13526149
O        1.54721400       6.28659103       0.00954191      -1.54877001       0.08529413       0.66877504
O        1.33091302      10.80673561       1.48307804      -0.42856669      -1.38229670       0.18486849
O        9.25816296      10.35077092       0.54088258      -2.26960779       1.30257901      -2.75420710
O        2.03974988       1.12316284       3.78921457       2.67897880      -0.36250370       0.71704672
O        9.38049498      11.08864650       8.42491011      -2.89949476      -1.96098813       2.89442924
O        3.08187776       3.73550534       5.31939349       2.13970019      -0.28746562       0.58383252
O        5.79012801       2.86920178       0.81391000       4.83484413       6.27799623      -0.16527635
O        9.15744959       7.97038549       9.50111845       1.34086600       1.55187092      -0.80443933
O       10.89831893       3.02037814       1.71405033      -2.04699794       2.16767569       0.48536449
O        3.62906222       4.56735555       7.87840653      -1.07884868      -0.11656255      -2.94308622
O        1.69998393       1.48830096       6.56438207      -2.95972674       0.46972791      -3.26753706
O        6.84186045       1.02034539      10.06689014       2.44345657       1.62222898       1.06558731
O        6.95627401       5.97153624       1.12821070       1.92455133       1.82282862      -3.35057544
O        9.83340080       6.68340331       0.64167548      -3.39456070      -1.97152569       1.16753274
O        9.36434905       3.38660578       0.19533667      -3.65778045       0.66759526      -2.94675405
O        3.32041207       9.56942968       7.82030077      -0.57469741      -2.40364193      -1.64912968
O        4.02713031       9.49714656      10.77688772       2.33476245      -1.19441805       3.10018553
O        5.96891434       5.12132396       6.84527075       1.73184016      -1.63086894      -1.01704745
O        9.17937080       6.35047574       7.54448606      -1.08794803      -1.35129369      -0.82271169
O        4.07522142       4.42044099       2.29000526       2.21047551       1.63506386      -0.53620161
O       10.45803676       5.21503979       9.41508117      -0.63107812      -3.25927741      -0.09879445
O        6.46097894      10.88042137       1.30873567       2.65486431      -1.21049333      -0.53760143
O        3.23238000       9.36345124       2.65509918       2.30692817      -1.31597699      -1.07388525
O        1.60600719      11.08800094       8.74600320       1.04219354      -0.15085561      -2.73581194
O        8.70037071       3.90952437       5.82503065      -2.39497428       1.78758532       2.25897898
O        6.69575240       1.87844992       6.52158086       2.87591227      -2.23827008       3.06567167
O        4.24446383       9.29242259       5.51061421       3.07768841       0.59327472      -5.09557579
O        5.01059028       0.00820792       8.67061335      -0.32330947       2.27715591      -0.85052465
O        0.17529672       7.26020352       5.61766379      -1.12199044       2.43991784       0.65783868
O       10.45047818       5.32617755       3.22612987      -2.39782760      -1.82169092       1.91853124
O       10.74010960       1.76641701       3.94479445       0.07280481       0.35899167       2.38232738
O        6.70101586       6.14742954       9.31574000       6.34888156       4.10108226       1.42065332
O        1.89655874       9.94841405       5.09539853      -0.92378159       0.91431977       1.34645694
O        1.00137308       8.75974516      10.66769230      -2.37830739       1.27356717       0.32821681
O        8.64736014       8.07155127       4.64940717      -4.00816219      -0.60021288      -0.38117015
O        0.52611186       1.24516552      10.41373227      -2.94032803       2.80356665       1.65892276
O        5.33003771       0.80969197       3.40636449      -0.98953603      -0.93247518      -4.28830174
O        4.50697911       0.75835017       5.49987447      -3.41372192      -0.25983461       2.34184477
O        8.16885211       1.11770422       4.21512477      -2.36008592      -1.48108605       2.16308099
O        4.47340291       6.75778639       1.08302695       1.00878798       1.80659141       1.71245511
O        0.65516929       4.56693313       5.61518851      -3.08234086      -5.17989515       2.51118817
O        6.31209670       6.76340040       4.04854291      -2.68242079      -2.92970148       0.97498038
O        6.45891030       3.91601798       9.06742863       1.57866649      -5.70936065       2.14766572
O        4.05763131       7.21344563       9.58960792       0.62355045      -1.87854176      -0.58333873
O        2.23722639       2.83629581       1.75619110      -0.65104902      -3.80664840      -2.08565102
O        3.52000742       2.18354182       7.89245937      -0.27972844       0.56886657      -0.01201899
O        6.71357309       8.76117701       2.58175830      -0.26804638       1.23966845       2.14873834
O       10.15784433      10.15861507       3.14847889      -1.70350062       2.11658156      -0.91576272
O        5.00078057       7.28597000       6.88305220      -1.61436054       1.24503130       0.44755859
O        1.75376713       4.81461027       2.88114045       1.00120229       0.95475042       2.49420224
O        0.99352538       3.16173845       8.71697926       3.46119880       0.85044265      -3.16042030
O        6.56901586       8.66399546      10.58527569       2.73531334       0.04736939      -0.21898659
O       10.11851440       9.85449740       5.86896160       1.43912069      -0.31879217       1.23176954
O       10.16616732       1.41015025       6.66074146      -0.17220098      -1.42863691      -2.20680669
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.05498112 stress="0.05385278021153359 0.0009706254789958798 -0.003642899081304582 0.0009706254789958798 0.07097035584205674 0.009585700084882926 -0.003642899081304582 0.009585700084882926 0.03778074902239892" free_energy=-2694.05498112 pbc="T T T" config_type=melt 
Hf       1.19382916       6.88628157       4.88461104       0.42814678       0.78513841       1.77408746
Hf       8.63620499       0.26731822       3.19091589      -1.45751826      -1.24876160       2.23506892
Hf       9.23124220       3.43238278       1.70068980      -1.14133326       1.41854568       1.80804086
Hf       6.55636698       0.33888725       0.33356325      -1.32070125      -1.67702968       0.82898899
Hf       3.23477153       9.42762208       3.03465669       1.49286012       1.97366525       1.18729412
Hf       5.72631972       5.55219606       6.35699355       2.92011873       1.92604450      -1.02707969
Hf      10.96246544       7.98836980       2.36453907      -1.85045463      -0.04563333      -0.09865796
Hf       7.23350358       5.60900236      10.87298209       2.29929089       0.44884019       2.96952843
Hf       7.33012332       8.32904656       1.53657889      -1.82545432       5.63161752      -2.05839540
Hf       5.67830581       2.27194631       8.23696696      -1.56645185      -5.55659221      -1.88972446
Hf       7.81514105       8.13962779       4.83416372      -3.16658988       2.34688513       1.53816915
Hf      10.67317280       0.40035365       9.47180250       1.75355927       0.50934735       0.18141973
Hf       1.71197891       3.72474294       4.94752085      -0.49853024       3.25312615       1.49255115
Hf       8.88532275      10.84566457       7.08851726      -1.41245530      -1.51138200      -1.06035583
Hf       0.52803710       0.29911979       1.42140748       5.70220933       1.62145211      -1.64235490
Hf       1.51811730       5.02742853       1.62653709       0.40872218      -1.01809479      -0.05026504
Hf       9.15363353       2.74956997       5.79713755      -0.84493417       2.55163045       0.96879919
Hf       9.47412750       6.44298019       7.20770055       2.42844433      -0.47648494       0.07350047
Hf       1.12450683       1.04358516       4.26241260       2.95382814      -3.23169953       1.00045983
Hf       4.66164329       6.16733776       3.40973525      -2.32794928       3.74997305      -0.38073315
Hf       4.15042911       1.86743428       2.60260143      -3.78323367      -0.19483516      -1.73315394
Hf       2.66575994       8.24894428       0.12882429       3.27283430      -5.56661975      -5.25177347
Hf       3.22865892       6.30883868       7.76598375      -2.76592688       1.68653655      -1.51485042
Hf       2.01581757      10.04469879       7.44732028      -0.21368430       0.42093108      -3.40903160
Hf       5.39471015       9.17250643       8.12208367       5.96750151      -0.38803556       6.98220392
Hf       4.01198771       4.76994668      10.12891636      -4.40803802      -2.73013331       0.55200619
Hf       6.73829670       3.55490329       3.77486615      -1.71186612      -1.40690358      -0.09335410
Hf       5.54793549       0.13201722       5.49471787      -3.73908900       0.70195306      -0.69080193
Hf       2.65717826       2.41201206       8.27601654      -5.62523202       0.43852664      -5.53380835
Hf       9.43181378       8.46259382      10.57938555      -1.67941488       5.50195356      -8.17625384
Hf       3.23338666       0.34962943      10.43226951       5.14681329      -1.31205896      -2.79649100
Hf       8.86288471       3.20820077       9.28179482       0.74173275       6.26121711      -2.90173067
O        2.72574562       5.62747817       5.87827937       0.07807799      -0.98905289       0.22046114
O       10.61723921      10.02356465       0.04445022       1.06042168       1.97368297       1.12077819
O        6.97482668       3.47782300       5.79524997       2.00621327       0.87139301      -1.62740374
O        1.81391554       9.41111061       9.85115608       0.40577393       1.07512169      -1.49664853
O        3.83579852       6.63841449      10.01565863      -2.36062498       0.30523110      -0.69916910
O        5.67133925       4.63270832      10.86470219      -0.18703361      -1.60704409       0.73090920
O        2.25370987       9.49654765       1.27043061      -2.15027089       5.05642304       3.57654680
O        0.81616446       2.11086395       2.34169850      -3.06638231      -0.57494786      -0.09499153
O        5.09572754       4.76499023       4.66648689       1.39192367       0.16167869      -1.06011739
O        2.52994266       0.26520615       2.72991422      -3.77380483      -1.34672126       0.03105295
O        1.20633675       6.92775889       1.04470201       0.53209071       1.01410385       0.11287977
O        7.34340898       1.78509564       1.66781037       1.82093713      -3.13775328      -0.28939561
O        3.09856961       0.37846277       8.22702529      -1.76653703       0.77287777       2.07136568
O        5.53758984       0.64995970       9.66293247       3.21832761       2.94365912      -1.26460474
O        9.24050054       0.65107455       5.15343931      -0.03514950       0.81496348      -0.62841758
O        6.59948454       7.52885474       2.98438730      -0.66629242      -3.24660292       3.06698773
O       10.87237795       4.10857858       4.53898205       2.11044769      -2.42966874       0.44771962
O        8.83938103       1.82578079       7.60095237       2.27009506      -0.58301902      -0.39506432
O        9.77418608       2.02483132      10.26070798       3.36857866      -6.31483067       2.26018288
O        2.37573932       8.01351171       6.90301929      -0.83343219      -0.21477295       0.93588475
O        2.56266670       2.28679667       3.79187712      -0.77612571       2.34561266       3.30259010
O        7.82571918       9.94874538      10.77248853      -0.31028142      -0.27802504       2.73074783
O        7.66947152       9.17961327       6.91185222      -0.45699873      -0.66613750       1.97236491
O        9.61408172       7.47644052       0.93001388      -1.26786443      -2.45144417       3.61781921
O        8.81281960       5.43517237       9.93684748       0.87868193      -0.86295976      -3.55836592
O        4.41461527      10.00769230       7.00417452      -2.13621700       2.67946855      -5.70279334
O        4.29487739       7.84986931       1.53590956      -2.21537611      -0.07241084       2.13995714
O        4.50923357       1.99258346       6.54629824      -0.32084814       1.00027829       2.25570850
O        9.51964025       4.33891152       7.00636778      -0.89821076       0.54944607       1.22603112
O        6.77923787       7.55679471      10.71091205       2.13602273      -1.40393623       2.22825124
O        2.25116939       4.53590864       8.30319722       3.10957445       0.46528064       0.92184774
O        3.96797879       3.92757610       2.38927767       1.76240516       0.24324813       0.29205139
O        5.02589649       7.35764288       7.92935124      -0.73358368      -2.27699910      -2.34855786
O        2.36305446      10.75640903       5.51632574      -2.40507447       0.47961689      -0.35568270
O        1.25312041       8.76270494       3.55814109       1.39334349      -1.36514486       1.18256809
O        1.28215624       2.44070134       6.25535549       0.26740054      -0.49924457      -1.50576480
O        7.08641385       3.31632610       8.78057451      -0.76613767       1.11830967       0.57811248
O        0.01541672      10.81108427       7.10155989      -0.04215591      -0.57268433       2.20193585
O       10.31689660       6.86519963       3.66214380       3.32749561      -0.87564467      -0.78146578
O        7.01929345      10.10696815       4.97320192       1.18970292       0.00346424      -3.55264711
O        3.91236464       2.41186200       9.61677526       1.94028498       2.03523475       1.15616551
O        5.21263215       4.93717288       8.01476940      -2.74294548      -2.13637565       1.78982163
O       10.68735138       0.15283924       3.07582945      -2.36567979      -0.92435740       1.44249064
O        9.24598770      10.36054087       8.98398181      -0.22060906       0.93739741      -2.10194645
O        9.52093437       8.24066672       5.28959059       1.80313547      -0.19121687       2.46127936
O        8.31107058       3.48652853       0.12676176      -1.21398619       1.12409504      -1.58982733
O        4.46340393      10.79325657       3.69985772       0.22394321      -1.20334075       0.87593538
O        7.58754841       6.29448405       6.25031907       0.12372638       1.22186174      -0.49985762
O        8.41748149       2.58269888       3.65061767       2.16451230      -0.27364127       1.03744102
O        8.86018595       9.22879469       2.74587699      -0.24382712       1.02562538       0.31029186
O        2.41184833       5.87905145       3.44169821      -0.51503970       0.15658307      -0.36891789
O        4.52252979       9.86691046       9.91700502      -1.51461000      -3.37276811       0.31203468
O        4.52495742       1.05560758       0.84074734       0.57422703      -0.87618132      -0.28442059
O        4.76224148       7.65244300       4.96884338      -0.01284007      -3.87589942      -2.44104899
O        5.58343426       1.83466781       3.75861793       3.97228179       1.78647566       2.61426445
O        0.96524085       1.79004243       8.98982852       0.30536519      -0.59224104      -0.18237977
O       10.74985955       4.62157338       1.61150102       0.07976875      -0.40337228      -0.53441952
O        6.76136519       0.81377304       6.79574612       0.97351594       0.17821222       2.28318122
O       10.00366132       7.64015734       8.91266604      -0.69094706      -1.47016093      -2.04751407
O        7.76137296       4.91594688       2.18472765      -0.67266244      -1.44871813       0.77624383
O        2.36706989       4.15953784       0.17932370       1.20261272       1.76021392      -0.80113738
O        6.20256207      10.14171518       1.95756997       2.88110400      -0.71256291      -2.40501126
O        0.22711702       6.12486210       6.31576958      -2.23585007       1.43121450       0.72062336
O        1.93712548       1.21073805       0.33963111      -3.15179758      -1.14401211       0.32974097
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.6096474 stress="0.06790757645413271 -0.0003591897563157851 0.015617099522714494 -0.0003591897563157851 0.06566466078344613 -0.0024424304282046356 0.015617099522714494 -0.0024424304282046356 0.03485439139794493" free_energy=-2693.6096474 pbc="T T T" config_type=melt 
Hf       1.10311255       6.92491907       4.87254308       1.37951000       0.90430756       2.48835718
Hf       8.67495334       0.25997802       3.18131255      -0.06159871       1.39154117       2.77005847
Hf       9.21104630       3.41092752       1.76454075      -2.17958628       0.50131406      -0.81466129
Hf       6.65307592       0.15950634       0.41785279      -0.19383267       1.60126231       0.81967166
Hf       3.33497608       9.53416183       3.05061923      -1.98748502       0.83902474      -0.41618189
Hf       5.73552442       5.55212653       6.21216774      -0.80148458       1.24133944       5.40225680
Hf      10.95230740       7.95108529       2.35835870      -0.55268709       2.26062094      -1.71080246
Hf       7.17759131       5.76582171      10.83665237       4.00503404      -6.07896927       0.27210223
Hf       7.42236653       8.34851115       1.58163424      -0.03544444      -0.67126430      -0.49322780
Hf       5.63880371       2.22999792       8.24134183       0.10604674      -2.61547615       0.20982957
Hf       7.73159938       8.15880381       4.80607413       2.95479310      -3.97280611       0.72269835
Hf      10.65136078       0.36832361       9.51206512       3.74664031      -2.63322486       0.23432471
Hf       1.71852438       3.75214921       4.88694448       1.36937795       5.99835096       6.05376450
Hf       8.87090669      10.82772680       7.07643553       0.24302036       0.48854638      -1.81566341
Hf       0.62218067       0.36009847       1.44645853      -0.16731553      -1.78967311       2.82501485
Hf       1.45732778       5.01049154       1.57245787      -0.78534050       1.05789080       2.60834891
Hf       9.23282689       2.76384030       5.78903194      -0.24249043       2.75178083      -3.58726742
Hf       9.51697137       6.44661075       7.17383223      -0.26330678      -0.65628155       4.19416461
Hf       1.06406975       1.05898500       4.38420624       1.47871859      -1.44543253       0.77775787
Hf       4.60698960       6.16882681       3.43885727      -2.52646768       2.62614590      -2.50909434
Hf       4.20476691       1.83407834       2.63971655      -0.38822542      -0.09104170       0.13572925
Hf       2.65959189       8.27584838       0.05675654       3.63157439      -0.47150529      -0.59822677
Hf       3.09559583       6.35210486       7.79456206       1.30327871      -1.14453343      -1.05472038
Hf       2.11108920      10.05411153       7.38018633      -2.45457782      -0.50993403      -2.26104660
Hf       5.39579701       9.25202079       8.20041210       1.20916572       0.48957897       3.00129018
Hf       3.97363012       4.70091791      10.14201530      -0.75848167       0.41329123      -1.23383391
Hf       6.64945435       3.64467988       3.84202165       0.58488051      -3.23270558      -7.07632785
Hf       5.43146128       0.07445050       5.53735392       0.00400332       1.96182517       0.91754388
Hf       2.64060892       2.35105615       8.25735891      -4.48619525       3.35999421      -2.90611868
Hf       9.39228947       8.36756710      10.49525663       0.18514527       2.52653257      -1.78362711
Hf       3.10475431       0.39220794      10.41470628       6.46995320      -3.07962206       1.86045423
Hf       9.01462899       3.19780292       9.15602929       0.27004787       2.32751855       1.39602782
O        3.09210166       5.35727214       5.98372071      -2.05395711       1.19192983       1.39762338
O       10.57110455      10.16775979       0.30179001       0.58758760      -0.79917976      -1.31718029
O        7.12603258       3.30980484       5.50877627       1.94375192       1.62967880       5.69823876
O        2.07714302       9.52716806       9.61223723      -0.79915125       0.51377765      -0.46064954
O        3.93544580       6.70759076       9.89915333      -3.85113097      -1.09136377       1.03144492
O        5.82200422       4.48154574      10.44842509       1.22116218       1.02272054       1.15165620
O        2.22654830       9.77327805       1.36212289       1.13450352      -0.70753188      -2.31395421
O        0.62539026       2.19387825       2.03011766      -1.74507280       0.11631086       1.43746801
O        5.04437130       4.70697111       4.68824427       2.09047417      -0.13286613      -0.76932184
O        2.45821058       0.28397109       3.03569512      -1.11987916       1.13518787      -1.74443932
O        1.32371298       7.06149731       0.92040443      -1.16484559      -0.36086852       1.18705171
O        7.38006203       1.82836325       1.89066949       2.44851029      -4.43175195      -2.50207759
O        3.24869154       0.52054350       8.50337971      -1.72896910      -1.71080701      -2.67823819
O        5.66530561       0.85190105      10.14790544       2.11299146       0.68565408      -6.10137365
O        9.34678305       0.75281624       5.13331294      -0.79582732      -0.83591279      -0.34468057
O        6.48734988       7.37011148       3.10989592       1.96755035      -0.54426057      -0.10591821
O       11.07021912       3.80989464       4.38704173      -1.79649374      -0.44157678       0.31124301
O        8.95641716       1.80275761       7.33348564       1.33815049      -2.48420490       4.47988602
O        9.74841016       1.57359883      10.45488649      -2.80332271       2.16808749       0.63725847
O        2.23786462       8.02601963       6.71902682      -0.76259691      -0.09920043       0.69996747
O        2.51216551       2.59101509       3.83723959       2.28940463      -4.01837881      -3.15560759
O        7.92593161       9.95302295      10.84947996       0.00394470      -1.93843625       1.65732418
O        7.41345429       9.65152906       7.48398555      -3.88979975      -2.95948431       0.12626854
O        9.66885582       7.22424179       1.06823979      -2.07357415       1.33415334      -2.12268190
O        8.88068664       5.50821790       9.74481170      -2.21816210       0.72149616      -2.07237431
O        4.17284382      10.01447669       6.72821130       2.67992161      -0.04403534       0.83420949
O        4.04902941       7.61319016       1.62016700      -1.01660552       1.14375781       1.94453829
O        4.35234025       2.11767411       6.58212702       0.21340814      -0.53218812       2.02813282
O        9.34938940       4.22774565       7.20436878       0.56305869       1.44313284       0.56818058
O        6.75657569       7.54197546      10.44016064       1.80754832       1.65871896       2.05838087
O        2.58796067       4.47453453       8.67015095      -1.10885061       0.59730849      -1.41551483
O        4.20278235       4.00357620       2.51595101       1.62401439      -1.24300822      -0.56721619
O        4.98897063       7.43061332       8.08642295      -0.06037814       0.05975821      -3.58995773
O        2.19177340      10.92598044       5.36574041      -0.94191816      -0.66691125       1.84656668
O        1.36668370       8.88029499       3.43258015       0.36897344      -2.80286389       1.81061959
O        1.24202524       2.32593423       6.15425725       0.25346423      -0.40683282       0.00548386
O        7.15440685       3.07730673       8.91004358       0.37737518       0.00907337      -1.17587561
O        0.04755018      10.51023305       7.22891278       1.86610957       0.48461726       0.99463629
O       10.67435441       6.73069769       3.71948637       1.22317463      -0.88713845      -0.00162096
O        7.18997316       9.83064706       4.85482935      -1.77507945       5.05273591      -0.50248052
O        4.01344300       2.42632193       9.68957232      -1.12912838       2.00395089      -1.07287679
O        4.80077668       4.80421775       7.93797857       2.60158566       0.58305255      -2.25282677
O       10.62665450       0.16499883       3.19412137      -0.59388484      -0.27239023      -0.35189118
O        9.25676409      10.30406812       8.88918979       0.33388784       0.28379354       0.08134023
O        9.67212305       8.34969231       5.31907316      -3.04280617      -0.74052576       1.08820425
O        8.57179246       3.68106658      11.04553828       0.32462871      -0.94725665       0.71391542
O        4.66500383      10.87881047       3.76743475      -0.84522644      -1.28705652      -0.88924521
O        7.77268583       6.24817467       6.28965967      -3.26724598       1.24497954      -1.91274908
O        8.64443034       2.70459748       3.68818153       0.66309153       0.07923135       0.19224783
O        9.03979411       9.23181790       2.52560300      -0.94605757      -0.12857269       1.29757325
O        2.45263689       5.86357641       3.50831989      -1.76312779       0.32553160       0.06815391
O        4.54595105       9.67198899      10.21010616      -0.29807855      -0.48290458      -1.27467026
O        4.48314598       0.98644475       0.77792927      -1.79570788       0.33490301       5.04734734
O        4.76180907       7.48278029       4.97229800       0.70446205      -2.74303672      -0.44651610
O        6.01478386       1.72356981       3.75280121      -2.72566501       1.24348610       0.83712391
O        0.71577476       2.00252580       9.14500376       2.77287053      -0.34160310      -2.53888289
O       10.72616260       4.57617493       1.70568780       1.08612720       1.27266536      -0.80416038
O        6.81065513       0.87044528       6.71919121      -1.71275114      -0.09634868       0.90283073
O       10.18242454       7.56476238       9.01032132      -0.53251161       0.14627709      -1.67182199
O        7.65556396       4.74438057       2.06934063      -0.48968185       0.13806010       1.16382463
O        2.37696958       4.52317202       0.10444812       0.09073735      -0.99719569       0.08255113
O        6.49742317       9.83666715       1.91671899      -1.61487389       2.63624406       0.61360234
O        0.05784984       6.13803546       6.47171012       3.23598887       0.24339035      -2.59315133
O        1.71577853       1.14205195       0.26926757       1.47723220       1.32363173      -3.67353427
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.21941068 stress="0.04798203494669294 0.008760372706594423 0.004350405835106791 0.008760372706594423 0.043608619707053965 -0.0050113661538706685 0.004350405835106791 -0.0050113661538706685 0.0519155506329056" free_energy=-2694.21941181 pbc="T T T" config_type=melt 
Hf       1.50661882       8.46329858       4.78119091       2.12090373       1.34012571      -0.23326246
Hf       8.12307589      10.91373143       3.24797245      -0.08101824      -0.42260690      -1.78438219
Hf       9.29790253       2.68360996       2.06315493      -1.06861160       1.06365614       0.83507859
Hf       6.61038622      10.64531214       0.20007686       0.82734637       1.39485955      -0.90336121
Hf       3.75978232       9.38598158       2.18505342      -2.48582097       0.30916762      -2.23212581
Hf       6.82151626       4.72991187       6.26242412      -2.90882337      -0.88892500       0.92122040
Hf      10.19730045       8.19908010       2.20942981       1.40371819       3.42691324      -2.64467735
Hf       7.21121005       4.99010270      11.07036396      -2.53472266      -0.00266660      -3.48835928
Hf       6.62167355       7.81333510       1.99386481      -0.74599812      -0.68097470       1.09622966
Hf       6.31780057       1.84387339       8.53010631       3.44124673       6.64152393       2.03450500
Hf       7.27646918       8.47106720       5.21246854      -1.11168810      -1.47274672       0.87437768
Hf      10.53997753       0.78817173      10.27576216      -2.76247216       3.19478333      -0.14355597
Hf       0.19099268       5.27894493       3.03629647       2.33901643       2.28624919       0.83588519
Hf       9.28085869      10.64367746       7.32981420      -2.74516525       0.47932058       1.22660094
Hf       0.90046789       0.73379972       3.95933324      -2.67206924      -5.12456548      -1.66087415
Hf       0.71252607       4.38874194      10.98817816       1.85732501       0.32623040       0.67643476
Hf      10.10174757       2.71318538       5.75599778      -4.06171821       1.63374137       0.12721575
Hf       9.83502337       7.02856834       7.03627676       2.40285079       1.17009548       0.89795672
Hf       3.65451414       1.73112527       4.52172728       3.16552887       0.65325300       1.66788733
Hf       3.90579107       6.43262621       4.40773136       2.19688329      -0.19535440      -0.30470158
Hf       3.18690735       3.61462917       1.98271066      -1.87010540       5.05659225      -4.62698602
Hf       2.10951773       8.13433146      10.80157345      -1.64897128       1.73096946       5.77742068
Hf       2.05009719       6.98311879       8.09014181       3.92060636      -4.49374091      -1.77789147
Hf       1.22751443      10.25447896       7.72067726       1.18993320      -0.43630282      -0.10309816
Hf       6.85537670       7.44859585       8.19287484      -4.64303994      -4.62597913       1.41686029
Hf       4.52376271       5.03488236       9.44534658       1.67711651       0.15947225      -0.28839508
Hf       6.12406681       4.02387629       2.67247735       1.20090187       0.66263149       2.07395571
Hf       5.59887020      10.59078962       7.36145915      -3.13069259      -3.26337175      -3.96228866
Hf       2.39567475       2.69213233       7.90079103       1.42841590       3.38933553       2.83979092
Hf       9.07192413       8.26462703      10.15910358       1.49843238       2.55746599       3.45050172
Hf       3.41954641       0.64963070      10.31001735      -2.16439352      -3.83312293       1.34187337
Hf       9.67250959       3.95907633       8.74710150       1.24068077      -1.49021677       5.89039168
O        1.91680052       6.29139342       4.28904978      -0.26706684       0.79350621       0.48654178
O        0.07432877       8.28295933       0.11512676      -5.10197800      -0.75807926      -1.31849543
O        6.98433116       3.88958105       4.50100333       1.25675529      -0.27013299      -2.94470045
O        1.46416893       8.52070079       8.90367172       0.00100318       3.15943068       2.24766423
O        2.83379453       6.38303227      10.03191619       0.05352421       2.08652101      -0.31164143
O        7.07221494       1.26061912      10.26104698      -2.48956918      -3.03221213       2.31058881
O        1.65566733       7.92449231       1.62916987       0.71775165      -0.96694316       3.20438967
O        9.61099109       1.17575511       3.34738670       4.29968604      -0.27773008       3.83010890
O        3.92179237       5.38633873       2.79500875       1.48001418      -2.04839777       0.11307102
O        2.63375022       0.27966675       3.30817306       1.66877662       1.48807432       1.47632078
O        9.75718678       5.29068178      10.33849048       0.64154706      -4.10570693      -0.55071472
O        9.59612862      10.41243193       9.68636828      -2.65796166      -4.12773193      -1.27034070
O        1.12446940       0.19545396      10.24184152       5.10913988       0.90480618      -2.00077785
O        4.15185208      10.30361005       9.21691555       1.48689121       1.99414070      -1.88185344
O        8.86244086       1.56791095       6.70502729       2.94475671      -0.31131922      -1.79418513
O        5.66178512       7.85005069       3.94845922       3.39203326      -1.75885723      -1.73305920
O       10.42937514       4.15386018       4.32267696      -0.87365091      -1.40569345      -0.23309247
O        0.59441331       1.91547085       5.47118187       1.86775228      -0.80421548       0.44040977
O       10.51416218       1.88099518       0.96585187       1.18856495      -1.56365731      -2.12497429
O        2.81568482       8.30899650       6.76905051      -2.42781074      -1.12444445      -1.54474623
O        2.22233427       3.01643957       3.53049668      -0.73977948      -1.80075538       0.42325928
O        7.00910709       8.53928612       9.75665274       1.42734705       4.59094170       2.97798577
O        7.90568350       8.72953528       7.37332174       5.23708022       1.52022252      -0.54212962
O        8.52830125       7.56091811       1.09703004      -1.13775035       0.72305476      -2.84332263
O        6.49574451       4.08682164       9.24772268       2.14758931      -1.53809482       1.59598532
O        5.80515476       8.84929349       6.51413113      -2.77884967       2.20841923       2.01586511
O        4.44419747       8.06076532       0.99674752       2.16356983       0.54367294       1.54425480
O        4.48579520       2.35610168       8.62200275      -3.15838261      -1.66852765       1.58849224
O        9.30892218       4.72085757       7.06511199      -0.09050384       0.20459980      -3.11960488
O        6.41729868       5.66331961       1.68338382       0.91429622       4.30301097       1.39471531
O        2.88651632       4.77468442       8.37656308      -0.85876443      -1.26153492      -1.81879532
O        5.02705532       4.40517033       0.18804756       0.33112317      -1.10383616       0.91431972
O        5.13913077       5.15152029       5.40080244      -2.79729546       1.24258230      -3.51360042
O        2.24254905       0.83398549       7.69772706       1.37854506      -2.20158642       1.55486251
O        1.29447933      10.32965666       5.69234066      -0.59610859       0.34487996      -1.02486211
O        3.30627725       2.69545777       6.34876398       0.80343006      -0.45516142      -6.04809392
O        9.17485776       2.17154162       9.55227854       1.61445663       2.66259861      -1.51467639
O       10.97899757       0.51852251       7.86056939      -1.87211071      -0.76157068       0.03204076
O        9.75028520       6.54081641       2.77173666       2.91132128      -3.01492400       1.94111766
O        8.20449939      10.16929683       5.62509419       0.59769999       2.31268746      -3.23673202
O        4.58878015      10.92150794       0.65822326       0.62309963       1.68386047      -0.22626077
O        5.26010824       5.66731138       7.53018441       2.06523959       1.61635928       3.26120240
O        0.27691501       9.96457230       3.16877209      -0.66943976      -0.43757690       1.37500422
O       10.50621995       8.88225700       7.56481036      -0.71445845       0.62398916      -0.69430469
O       10.99391835       7.62665220       5.25422033      -2.40119395      -1.22639437       1.65940259
O        8.25420741      10.06935120       1.04584307       2.33964529       1.20864320      -0.10755093
O        5.14896415       0.61476349       5.37425056      -1.27049200      -0.19286992       1.43546199
O        7.33092327       6.74196214       6.27874088       3.24474570      -1.14321151      -1.18281473
O        7.75849159       1.44229293       2.28489531      -3.38035236      -2.18535103      -0.29953706
O        8.38929893       8.59377454       3.56488183       0.26207893       0.75724225      -1.82636610
O        1.77087440       5.09296180       1.40491367      -0.78867447      -0.58206576       0.56047766
O        6.24204473       6.36748526      10.00511750      -0.21252307       0.07045295       0.17074059
O        4.70413139       2.67077859       2.67063286       0.49222190      -2.47579521       2.29665618
O        3.60064407       8.70159442       4.09073622      -3.35724805      -0.72773522      -1.19160531
O        6.91870515       2.94251400       7.08953514      -0.39276301       0.37520311      -0.39583680
O        0.72237566       3.41649399       9.14286781      -3.26655642       0.08624742      -1.04849783
O       10.63270514       4.36524026       1.51297058      -1.92887964      -2.04297112      -0.21151840
O        7.29508117       0.10433771       7.91515277      -1.64145414      -0.68762075       0.10515228
O        8.83662273       6.81201645       8.95642749      -1.05395057       0.89401694      -3.14559090
O        7.57424753       3.59185735       1.36768125       1.24718992      -0.10620724       0.23242876
O        2.59839562       3.24552960      10.92794945      -0.89945987      -1.79639324       1.72587974
O        6.42860656       9.84949941       2.27122178      -2.64323623       0.38458845       0.72105407
O        0.31021141       6.27481819       8.15355724      -3.16757995      -0.19500762      -2.22826378
O        2.21493730       9.94072374       0.51557172       4.45137236       0.83074772       0.46286505
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.89071029 stress="0.07521725280189534 0.004603992421457758 -0.008516997578697911 0.004603992421457758 0.05401317177926955 0.00034961305309792225 -0.008516997578697911 0.00034961305309792225 0.0489967164798614" free_energy=-2698.89071029 pbc="T T T" config_type=melt 
Hf       1.46617048       8.47272309       4.78005907      -1.00749387       0.79455381       0.17228193
Hf       8.06281264      10.90097193       3.19080382      -1.14981604      -0.72457717      -2.21414396
Hf       9.25057517       2.60113070       1.96882242       3.87072333      -3.20573440       0.73249804
Hf       6.56960810      10.64241622       0.31096527      -0.42124348      -0.18323339       2.15419319
Hf       3.70228202       9.34267587       2.13528510       1.89491575       2.55463739      -4.51853545
Hf       6.85064495       4.59957353       6.18248479      -2.05907822      -0.13885424      -0.27058235
Hf      10.28330752       8.20936998       2.19042851      -2.14363666       1.18176948      -1.00418342
Hf       7.15563266       4.84713282      11.10009678      -4.36375239       3.26553467      -2.29831495
Hf       6.60792593       7.79100758       2.00725965       3.56676172       0.84108425       1.89598450
Hf       6.33304047       1.87568618       8.60999299       0.01783389       2.82801074       2.85909214
Hf       7.31242114       8.47684360       5.17145161      -0.72446853       0.83647727      -3.72948141
Hf      10.57980730       0.84558694      10.26352526       1.01757524      -1.78191417      -0.81785912
Hf       0.35363320       5.23854402       3.17406509      -1.18623940       0.42601436      -1.11072739
Hf       9.25072556      10.63036992       7.36198876      -1.94705018      -0.33708912       0.43303191
Hf       0.94012527       0.73461201       3.93534783      -1.27975174      -1.53121729      -1.32505387
Hf       0.86094424       4.45180703      10.99602198      -0.90189985      -0.57072869       1.92512176
Hf      10.04063282       2.78213673       5.70253447       2.55300126       0.16038803       0.66593225
Hf       9.73541330       7.02864976       7.03843326      -1.72056273       1.41584257      -4.24202073
Hf       3.80733872       1.71675198       4.60896838       5.37911299      -3.44110525      -7.46663087
Hf       3.94920908       6.49097755       4.45256056       2.30363327      -0.68526749      -4.16310110
Hf       3.08954774       3.59579148       1.95693340       2.31329988       1.25508048       1.01718223
Hf       2.07925931       8.13259637      10.89114900      -2.21531615       0.60576336       6.53639037
Hf       2.07783845       6.94231413       8.18175701      -2.32531258      -0.53664622      -2.75644002
Hf       1.21771516      10.32334478       7.60857481       1.18905798       0.87464902       2.67581092
Hf       6.78564872       7.40973332       8.13530246      -1.20352642      -0.27528315       1.72029783
Hf       4.45205884       5.01061971       9.47670697       2.32646277       0.51359056       1.15639732
Hf       6.17132464       3.95949419       2.64302344      -1.73784495       1.65957483      -0.51111680
Hf       5.57959599      10.58444242       7.23458866      -3.58548531       2.77489105      -1.07317591
Hf       2.45060169       2.80426543       7.88026813       0.68647765      -1.52652449      -2.05583840
Hf       9.10169660       8.36847224      10.13767720       1.21748904       1.06349261       1.55223843
Hf       3.33049835       0.61284202      10.28554089      -1.42348079      -1.40255138      -0.22498866
Hf       9.61389889       3.96494292       8.92063626       2.05378906       3.61273913      -3.55703364
O        1.95782988       6.45243336       4.35746253      -1.62438049      -0.63446058       0.78069493
O       10.84818117       8.43798762       0.15061199       2.13418337      -0.81810084       0.83300037
O        7.00495703       3.98128489       4.34733259       1.72606528      -0.23002491       0.18841618
O        1.40053647       8.71420030       9.25886728       0.76841636      -0.53380653      -3.79546695
O        2.74335961       6.27262704      10.02865917       0.04072929       0.92149041       0.04660718
O        6.66601769       1.12178519      10.44725204       0.30445545       0.68356598      -2.07605653
O        1.98051273       7.74416461       1.90201725      -1.16521004       1.33371101      -1.56293009
O        9.81581536       1.09472870       3.38118515      -0.28727770       1.73928878       1.03069872
O        4.06977213       5.21257539       2.91988280       0.40504572      -0.98541260       0.26062808
O        2.69923383       0.76654786       2.88799282      -1.15520130      -2.14875804       3.19740628
O        9.91191339       5.29685760      10.19893868       1.25822329      -2.84631485       3.18596106
O        9.33204076      10.27052425       9.50379056       1.17797089       2.11210574       0.74048989
O        1.32195435       0.20111229      10.09708047      -1.32656324       1.21536415       1.11973309
O        4.25663520      10.61941959       9.06470632       3.11395972      -0.97227290      -2.78935587
O        9.07513183       1.37570146       6.37491988       0.67412989      -1.20660430       0.14527761
O        5.94586284       7.55960555       3.87956052      -0.74776180      -0.27655225       1.19770910
O       10.42592208       4.05970784       4.25786967      -0.35063421      -0.11016711      -0.94186513
O        0.88380125       2.13278616       5.76377462      -3.98252022      -0.20352266      -0.67729499
O       11.03559316       1.79556669       1.07101031      -3.05383093      -1.06475107      -2.44845757
O        2.33317003       8.47974052       6.84721310      -0.39423361      -1.09033315      -0.70068658
O        2.11323360       3.00617056       3.50099168      -0.82252935       0.55471363      -0.49839204
O        7.17863807       8.91613010       9.77625239      -0.84286812      -1.19981501      -0.77182379
O        8.30831595       8.62586112       6.76487313      -0.76259154      -0.74515826       3.68298625
O        8.70536226       7.99854583       0.99458091      -1.96866808      -3.01911292      -2.05482844
O        6.59752419       3.78426289       9.43897572       0.84290974       0.11806848      -0.12948656
O        5.63955101       8.83109825       6.83604362       1.20340133      -4.86225381      -0.60079423
O        4.95452617       8.05405901       1.28223499      -4.18213771       1.52006760      -1.77456790
O        4.25600108       2.23171457       8.83511380       0.28972677       2.05608889       0.13279403
O        9.03138782       4.80617743       6.91834427       0.95391354      -3.06394957       0.41716091
O        6.26576511       5.92788164       1.71103489       3.74024136      -2.93364011       0.39930311
O        3.01900449       4.94151353       7.90001895      -2.12154075      -1.28853099       1.02878796
O        5.12517878       4.48311743       0.36631950      -0.17837168      -1.97845763      -1.40987743
O        5.04648470       5.26721753       5.31306484       1.17867032      -0.90500900       1.82690292
O        2.45401077       0.81808193       8.05519186      -1.47628851       0.19580106      -1.69031144
O        1.27525389      10.47422623       5.58905804       0.14807464       0.93360466      -0.42382053
O        3.19423045       2.53321779       5.95378852      -1.79733621       4.27215954       7.49438558
O        9.16719999       2.34038305       9.51036658      -0.45534377      -3.36696022       2.12890730
O       10.95222865       0.69844468       8.21250271      -1.17365234      -2.12892627      -1.90949509
O        9.66863267       6.44234318       2.96534791       5.01267266      -0.07025858      -0.45208134
O        7.83187278      10.42668216       5.38586389      -0.21127898      -0.61593447      -3.25004874
O        4.44996898      11.07570306       0.55652311       2.99272184       1.02626949       1.29903225
O        5.19949266       5.71485556       7.75665054       3.73075561       1.74837254       1.17446321
O        0.13746561      10.00432265       3.22699603       1.12927512      -0.97881534       0.53391136
O       10.26326746       8.87702076       7.59726082       3.57438949       3.41905516       1.08023127
O       10.86882337       7.93119806       5.39709069       0.04678400      -1.15135232      -0.96265901
O        8.34135043      10.21979324       1.19410030      -0.17859437       2.23440429      -0.04927708
O        5.37673306       0.73132378       5.56375607      -2.57266471      -1.03561514       1.03748685
O        7.52189896       6.58352788       6.12376258      -0.72590846      -0.64155955       1.49362958
O        7.34938042       1.27060855       1.98708975       2.06748745      -0.03554576       2.22286342
O        8.26959125       8.70015123       3.14565806       0.25365473       1.14936713       3.69591358
O        1.89529083       5.09255504       1.49249955      -2.98537013       0.78183320       0.96423372
O        6.15354749       6.44978180      10.12319361       0.51607194      -0.57431445      -2.52995300
O        4.90551293       2.55506613       2.88851953      -1.97633773       0.43490537       0.77828899
O        3.39500463       8.59172733       3.77412396      -0.59255245      -0.86884400       4.67719831
O        6.93771556       2.59293800       6.95183494      -0.48930299       2.94264745      -0.11738489
O        0.61624144       3.46721633       9.18277399      -0.38784582       0.04314471      -1.09958019
O       10.56340513       4.07509246       1.57294704       1.16025834       2.10282097      -0.04924836
O        7.31599905      10.89275813       7.76486601      -0.48285862       2.28604013       2.30079286
O        9.10654664       6.72336226       8.85671711      -5.11272153       3.00855202      -0.09823276
O        7.70933406       3.45958433       1.18153761      -0.53088761       1.56131333       1.12480657
O        2.53243438       3.37536288      11.09992261      -0.19943178      -1.75418338      -1.19505498
O        5.96066933      10.07690922       2.40532596       0.82265882      -0.45069151       0.06442384
O        0.17255541       6.52102915       7.86334879       6.48522220      -2.08349609       1.59393880
O        2.67274660       9.84453418       0.32846696      -0.43154692      -1.84461672       0.02274154
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.36289035 stress="0.07206997497088931 0.004986999114997947 -0.01150214018901255 0.004986999114997947 0.05936087988383659 -0.002453433010423816 -0.01150214018901255 -0.002453433010423816 0.05320332658919798" free_energy=-2699.36289035 pbc="T T T" config_type=melt 
Hf       1.45783427       8.47974840       4.77746771      -2.71292563       0.57841183       1.46593688
Hf       8.04243446      10.89488686       3.16826915      -0.81478503       0.20942452      -1.39693932
Hf       9.24409245       2.57011276       1.94329453       5.14610928      -2.89455657       1.21473404
Hf       6.55666566      10.64264803       0.34666453      -0.30819682      -1.53618683       2.71103988
Hf       3.68696638       9.33977462       2.10455273       2.99295217       1.81515704      -0.87734191
Hf       6.85275969       4.56052061       6.16241818      -1.36486631       0.06694693      -1.06365652
Hf      10.30887585       8.22035408       2.18133200      -3.48944938       0.97305716      -0.65403182
Hf       7.12910755       4.81293861      11.10052208      -4.17410080       4.44697966      -2.00815633
Hf       6.60985295       7.78637525       2.01531640       7.83477700       1.38960653       2.87076863
Hf       6.33825849       1.89252320       8.64318787       0.16587204       1.61874031       1.96369940
Hf       7.31940580       8.47847727       5.14887773       0.22667946       0.94471430      -2.23652302
Hf      10.58718872       0.86174608      10.25924336       1.16955543      -1.95968791      -1.12403218
Hf       0.40058247       5.23052449       3.21011102      -1.49255968      -0.34401891      -0.21812386
Hf       9.23583477      10.62663084       7.37274293      -0.96039040       0.19013089       0.50290601
Hf       0.94651291       0.72847140       3.92485179      -1.63111839      -0.28649494      -0.85379722
Hf       0.90307712       4.46992674      11.00291955      -2.09082286      -0.93394442       1.42301355
Hf      10.02662540       2.80423044       5.68852961       2.64383889      -0.44112574       1.02130275
Hf       9.70166671       7.03129576       7.02930987       1.46440287       0.33591638      -4.59508791
Hf       3.86617989       1.70483941       4.61739845       2.34073520      -0.92329595      -3.28838112
Hf       3.97002921       6.50715158       4.45694798       0.83754725      -0.82275899      -4.28771229
Hf       3.06769173       3.59624166       1.94610014       1.67742490       0.42596839       3.00528972
Hf       2.06629288       8.13121217      10.93905984      -3.15654620       1.33037017       3.14600348
Hf       2.08350855       6.92608823       8.20236433      -1.94131924       0.46107337      -4.17957172
Hf       1.21825654      10.34428798       7.58288986       0.78791907       0.67662706       2.50130637
Hf       6.76080560       7.39585441       8.12294094      -1.04628729      -0.25716395       1.96072360
Hf       4.43854203       5.00408457       9.49007082       2.23402844       1.03310906       0.47842052
Hf       6.18471682       3.94739457       2.63346498      -2.94876026       0.72996154      -0.05556830
Hf       5.55972298      10.59325646       7.19415787      -1.77028119      -1.42763742      -0.24311639
Hf       2.46945581       2.83815341       7.87138199      -0.50257056      -2.03873673      -2.61683617
Hf       9.11552852       8.40268022      10.13787025      -0.12005387       1.05547030      -1.25493095
Hf       3.29799047       0.59978207      10.28053956       1.14989873      -1.05885349      -1.68578476
Hf       9.60146073       3.97374786       8.96638593       1.89389950       2.12008919      -5.28800016
O        1.90653884       6.48415384       4.40157697      -0.84744676      -1.29319593       0.55592635
O       10.75722187       8.45566092       0.16867349       4.74411322      -0.63294640       1.69793400
O        7.07630224       3.98721312       4.27347511       1.29816447      -0.01795580       0.74040003
O        1.37796814       8.79551284       9.21300686       1.94014499      -1.76878060      -0.28511750
O        2.71615672       6.28179885      10.03565071       0.27958917       0.28387972       0.69260153
O        6.54764390       1.05839331      10.50275412       0.64286200       3.26630223      -4.37983656
O        2.04862391       7.71031584       1.98638420      -1.28953466       1.97708846      -3.20234521
O        9.90270003       1.10539790       3.45560988      -0.95721706       1.96208112      -0.08066281
O        4.13603838       5.12199751       2.96341433       0.11235928      -0.65451921      -0.36752092
O        2.70507843       0.86643618       2.84862901      -0.71753677      -2.88315801       3.06486869
O       10.00423146       5.17845838      10.25574042       0.80268775       0.12166412       3.39673408
O        9.25659571      10.24352152       9.45715740       2.00804784       3.36374630       1.58014469
O        1.44164203       0.21802696      10.06591568      -3.80915190       0.71669483       2.13686170
O        4.38493166      10.66725878       8.90942612       2.60281169      -0.05372140      -1.37787861
O        9.16060520       1.27279360       6.27503434       0.54945181      -0.63716468       0.25054328
O        6.02759202       7.45122930       3.87330717      -1.12376998       0.42296049       2.10332712
O       10.39995778       4.02008711       4.21874067      -0.17597656      -0.19658222      -0.81520541
O        0.89184811       2.18002255       5.82830556      -4.51334318      -0.03131679      -0.57241147
O        0.02335462       1.72756058       1.02752721      -3.38715906      -0.65158226      -2.23207750
O        2.17133869       8.50221932       6.83822711       0.38834842      -0.94724591      -0.91833977
O        2.03837479       2.99167075       3.51264322      -0.21923871       1.40526186      -1.33205134
O        7.21536965       9.03213124       9.77293350      -1.65571443      -1.99324080      -0.29912236
O        8.46408476       8.55002197       6.73891238      -4.33666373       1.32715746       0.38371744
O        8.66885816       8.04918920       0.85309198      -2.14187160      -3.22687965       1.96257643
O        6.66686574       3.69472422       9.50281189       0.40835755       0.36464034      -0.77315155
O        5.59854031       8.63974680       6.89888723       1.60540525      -0.68944043      -0.42316673
O        5.05728042       8.06711286       1.32584427      -8.93111557       2.33834628      -3.61900064
O        4.14373058       2.23163571       8.91195117       2.03034693       2.94204423       0.31444835
O        8.97112934       4.75437223       6.86170402       1.59626248      -2.93875638       1.16582348
O        6.32744201       5.98385167       1.74706427       3.06538729      -5.66029689      -0.46500367
O        2.97228525       4.94042934       7.74360147      -0.80567063      -0.50312510       2.53377728
O        5.14087952       4.43768988       0.39496924      -0.08831716      -1.39422932      -1.50510924
O        5.01828648       5.28786650       5.30133632       2.03180288      -1.52659647       2.89162031
O        2.49798215       0.78138434       8.13902899      -1.90817509       0.33842139      -2.78644948
O        1.26819270      10.55213691       5.53620119       0.54449113       0.45996465      -0.12299065
O        3.11412695       2.59969352       6.00900435       1.18407025       1.49842189       2.64060585
O        9.16008881       2.33201597       9.53779261      -0.56325211      -3.41665860       2.29846676
O       10.90042445       0.69337604       8.25778732      -0.44568818      -1.77474497      -1.55501899
O        9.78144643       6.33068026       3.05316815       4.19509083       2.06762229      -1.60970914
O        7.73416629      10.55186644       5.18975326      -0.76525045      -2.92670807      -1.01037207
O        4.49989082       0.04986985       0.57276834       1.75541687       0.58850432       0.90833799
O        5.29830711       5.79282678       7.86606144       2.18568181       0.47402162       0.39956537
O        0.12063647       9.99705409       3.27192131       1.10943888      -1.92684557      -0.46847603
O       10.28359643       8.98735290       7.63381591       4.41695882       1.69431425       0.86293745
O       10.76253686       7.96226810       5.44220735       1.22221194      -0.92968453      -1.63613729
O        8.38575423      10.32832766       1.23511111       0.31565525       1.02201772      -0.66414914
O        5.37526966       0.73611528       5.64947491      -2.85012359      -0.41216091       0.26057261
O        7.58463061       6.49647816       6.10955089      -1.12800189       0.84692308       1.24886225
O        7.25597072       1.19835154       1.95294896       2.02655602       1.37810247       2.11744791
O        8.22964086       8.77292663       3.11832543       0.91991036      -0.11802745       3.22412654
O        1.84588761       5.12363341       1.55540814      -1.89336068       0.24454755       0.37839345
O        6.13974078       6.47613508      10.08822243       0.44682233      -1.28973542      -1.40839419
O        4.87962715       2.47765429       2.98620147      -0.77438909       1.71826180       0.44395370
O        3.29209777       8.50391331       3.86061720       1.34491941       1.33419841       1.50924481
O        6.95512917       2.60500074       6.83553957      -1.15369888       2.01025648       2.05979556
O        0.55330752       3.47797373       9.14732398       0.21385675       0.14360733      -0.45881324
O       10.56705546       4.04998221       1.59519537       0.84651585       1.11890955      -0.56021078
O        7.33348641      10.86480905       7.80223282      -2.24755546       2.35991255       1.11025773
O        9.03131484       6.80271523       8.78330571      -4.06927474       1.04406366       2.04232897
O        7.73759681       3.46505416       1.15657609      -0.60424746       0.93964356       1.50982145
O        2.50927259       3.34646389       0.02004506      -0.02056356      -1.25521132      -1.22281819
O        5.82109375      10.13827533       2.45260024       0.98895541      -1.01804076       0.27446716
O        0.28909304       6.52706435       7.80915995       2.83195285      -1.56073447       1.12865389
O        2.82967125       9.81487901       0.28065742      -1.27194512      -2.92158849      -0.07515659
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.89937672 stress="0.04511278308000137 0.0021943899532402915 -0.017564633214999913 0.0021943899532402915 0.037077463538531745 -0.00927457982914539 -0.017564633214999913 -0.00927457982914539 0.022870005487724568" free_energy=-2692.89937672 pbc="T T T" config_type=melt 
Hf      10.53938229       9.31275034       3.06227188       0.90880485      -0.38938437      -0.24960252
Hf       8.02535052      10.59894456       4.29713208       0.87005303       4.51430631       2.79507311
Hf       8.56298185       2.20525943      10.27172485       0.64465153      -3.52014672       0.72742579
Hf       7.50915368      10.22037561       0.16247301       0.73374985       1.90100130      -1.72505568
Hf       5.37310872       0.50592451       1.75869104      -2.85909556       2.54821295       2.10486152
Hf       6.70761909       3.57575019       7.93931590       1.25629185       3.18238804       1.66013398
Hf       2.18474719       9.09685566       0.41570162      -3.28030357      -1.72922271       0.87068800
Hf       5.52617011       8.15017659      10.56874934      -3.67986249      -2.10528114      -1.07912741
Hf       7.00357094       4.19921210       2.56518174       6.37004978      -1.14466143      -3.31673883
Hf      10.49851654       4.34840079       8.60528390       0.58542417      -2.03692736      -0.59724236
Hf       6.59082222       7.78768747       2.96397203      -2.14089228      -1.49919445      -0.35963247
Hf      10.85785926       2.09894594       2.76460238      -1.41036493      -1.41217570       5.23775084
Hf       1.09386876       5.93618886       3.21989152      -2.59201301       3.07708787       0.46505894
Hf       9.73366766       9.92224082       7.05362961      -2.31988522       0.35056667      -0.11226437
Hf       1.98323992       3.04273987       0.68774182      -0.17128824       0.27538761      -1.16149479
Hf      10.14403096       4.48572656       1.04257062      -1.39815221       1.67410968      -3.77511959
Hf      10.01051202       4.42715352       5.21357917      -0.96753072      -5.81580387       2.44818445
Hf       8.16857876       5.88170967      10.16398439      -0.81622847       4.72225607       1.47615005
Hf       2.43497892       9.80797388       3.47615778       1.14916767      -0.21332571      -0.32788441
Hf       4.24764343       6.11408759       5.58234018       3.11066568      -2.74392122      -0.52968969
Hf       3.65247460       3.21334094       3.20080303       4.42111646      -4.79013018      -4.45807493
Hf       3.55056296       6.42453515       1.66858367      -5.85970840       1.22100136      -1.90892550
Hf       2.12985514       4.11659600       5.83810039      -3.69628122      -3.42676581       2.37368331
Hf       0.23955563      11.03741233       9.79592336      -2.55342585       0.02277322       0.01688746
Hf       2.96223750       8.29778903       7.80625548      -3.26818143       3.07975693       1.26838649
Hf       0.28031009       7.01072043       9.57878743       0.91011528      -0.68714208       2.83483655
Hf       5.96359190       2.52300632       5.06748022       0.04494652      -0.14005401      -5.08846125
Hf       6.67634112       0.12635378       7.37251823       1.46388224      -0.18015498       3.27735325
Hf       3.68143545       4.92201784       9.45036890       0.28611441      -1.33871384      -0.87306117
Hf       6.55376852       7.79679842       7.17628241       3.59261902       2.44254403       1.81045933
Hf       3.91967897       0.41195954       9.89631517       1.32111250      -0.83103348       1.48190525
Hf       2.21745735       0.27378728       6.13506435      -1.46665572       1.72393131      -1.07273053
O        9.68665219       6.12067394       8.79995868       0.33937406      -0.26775948      -1.80195555
O        1.03094995      10.22099173       2.19514682       0.01011455      -1.39757734      -0.64708753
O        8.87784892       3.81342634       6.92879188       0.36037745       1.79886914      -0.10619211
O        4.49672588       7.64202272       6.76549148       1.61785762      -0.16782323      -0.58487300
O        3.37248906       6.76213160       8.58804546       1.54382167      -2.32489623       3.59949859
O        4.07263317       5.88778508      11.04657893       1.38710039       0.16063488      -3.25053603
O        3.56663769      10.54844792       2.02361329       0.80600117      -1.53200995       0.07389805
O        8.85353085       2.88556597       1.05256982       1.79146794      -1.03229119       1.48441589
O        4.57156625       3.98808605       4.49421572       3.33248712       1.80345875       6.28261562
O        7.73333890       3.08195262       4.13033973       0.47591813       3.64990221       1.19869797
O        1.70110000       7.26751418      11.03116765       1.82214150       1.80905927       1.05550519
O        1.89365694       0.60863888      10.52882583       1.34659089      -1.50473380      -2.04579066
O        9.11767102       0.16280201       0.13718182      -1.39415368      -0.85958797       0.48769522
O        0.46816183       1.92575718       1.06444851       0.17263551      -3.28641130       2.87331823
O        8.56541792      10.02305871       8.72629992       1.45744709       0.80693796      -2.09103779
O        2.61797950       5.40034360       4.26349568       1.85303997       0.24681191       3.30592586
O        6.20468291       2.66053702       2.39497421      -7.10703367      -6.64688603      -1.87224855
O        1.06345006       7.58007592       7.94868265       0.87678063       2.19766040      -1.36017203
O        0.11795282       3.45312583      10.87476904      -2.60196958       3.40827864      -2.23182486
O        3.16930580       4.85916690       7.21261058       1.22313485       0.42073077      -1.42978651
O        1.88419677       3.26460221       2.98721858      -4.81345169      -1.67868835      -0.31478054
O        5.37904540      10.07565631      10.69238003      -1.09375970       0.46691442       0.44677609
O        8.19181942       4.98285924       0.83042591      -2.30559639       1.80368015       1.55659237
O        9.83320520       6.56249071      11.04119929       0.92486590      -1.05995387       1.63567249
O        7.55209307       1.94270017       8.58892683      -0.65678672      -2.64587909       0.10366055
O        2.76414787       9.47854235       6.02259402       0.27233015       1.76507351      -0.63728524
O        4.42307088       8.03523410       1.34619556       3.74764463       3.11228605      -2.82532295
O        5.84580470       2.14156522       6.88870287       0.30933081      -1.21288656       0.12373168
O        8.27998477       4.16585683       9.53764244       1.59071505      -4.17493501      -1.31688954
O        4.39598685       5.07482743       2.35665249       3.78324142      -6.58511300       2.22598648
O        1.04120929       5.10888602       9.37131116      -0.87921615       2.96681644      -0.35671330
O        6.42969775       0.94607639      11.02462317       1.39257792      -0.38664060       1.97283255
O        2.69382631       7.68983004       2.96485640      -0.70524638       1.58568568       1.69467621
O        0.58012265      10.62744034       7.77082346      -0.27735716       0.13293451      -0.03384618
O        6.71823387       0.90290463       4.18905639       0.99815139      -3.08873322      -0.19458228
O        4.86849866       0.35745325       8.19488772      -3.56190588       1.07473730       1.70227991
O        6.02128457       9.49946512       8.36422133       1.05017377      -3.22509501      -1.58509548
O        3.14002950       9.36185089       9.82657498       0.60734965       1.31291873      -1.52428850
O        0.46686859       7.71361096       2.63777542      -3.27546119      -0.07563261       0.10063577
O        8.19169868       8.58584797       3.64099811       0.96384687       1.34542020      -0.47578497
O       10.49746866       4.33641347       2.89998880      -0.07451371      -0.39840679       1.77709218
O        5.66007303       4.02629814       9.76985287      -1.07702634       0.47374302      -3.81616220
O        1.58955492       0.27448926       4.37369598       0.99632857       0.46030007       1.44071389
O        0.15305150       9.17944544      10.79827711       1.64618252       2.20983384      -1.66124869
O        8.60217639       7.83529841       6.70275805      -1.87096277       1.59038767       0.84520344
O       10.06603342       1.34115792       9.27482427       0.48457942       1.75885701       0.60947588
O        4.28008434       1.12433944       4.06724998       0.65660716       2.74115135      -1.30882545
O        7.14456237       9.86807663       6.06459951      -0.66695857      -0.35911750      -1.39637356
O        9.03025153       0.58616385       5.95389604      -0.88730823      -4.85416054       1.19783939
O        6.78582633       5.84501485       3.23762647       0.03462456       6.86922197       1.44758851
O        0.01838529       5.93884153       4.91265842       0.22947329      -0.58146770       0.33603849
O        5.20834736       7.36148970       4.51506829       1.96325558       1.18730801      -2.29997345
O        2.66827943       3.30082529      10.05928235       1.81567273       0.54290816      -1.37980194
O        6.63451858       6.95235954       9.13907852      -0.11912639       0.57511305      -0.38334289
O        3.58466065       1.70071979       0.92813495       1.97801123       0.62412473       0.59306677
O        2.82981076       2.31706298       5.98478480      -0.86321368      -1.31881146       0.48016787
O        6.98442891       8.03721133       0.61324767       2.16934579      -0.68901751      -0.24331286
O        9.83692684       0.47965586       3.40735916      -1.43841561      -1.70378826      -1.51849945
O        6.00972511       4.96311396       6.53558328      -0.97384626       1.11963735       0.02156363
O        1.68485911       5.18231986       1.55786076       0.13877123      -1.11033905      -2.06467203
O        0.51939033       4.15231726       7.07831923      -0.22283284       0.37970502      -2.21844777
O        6.44929985       9.86923302       1.92504753       1.14969096       2.92719159       1.71334951
O       11.08146946       9.53297523       4.79760497      -1.18489236      -0.91118085       0.71069134
O       11.00983324       2.63777576       5.03442030      -0.45692173       3.02024545      -2.33418450
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.39850068 stress="0.04575830413340656 0.0069898110137246615 -0.018472214177749163 0.0069898110137246615 0.028499274803548552 -0.007126771875062428 -0.018472214177749163 -0.007126771875062428 0.026427550159144105" free_energy=-2692.39850068 pbc="T T T" config_type=melt 
Hf      10.52639731       9.30340136       3.04573264       0.12497918       0.87867913       2.80055791
Hf       7.95589112      10.62292930       4.28516231       5.41744692      -0.54815515       1.53536010
Hf       8.54481705       2.18759691      10.24642666       0.58969228      -3.43226362       0.57014773
Hf       7.49771962      10.22807603       0.14492634      -1.25943532       0.21926222       0.12050878
Hf       5.36176952       0.49922220       1.79031511      -2.04719475       1.41976063       1.00414923
Hf       6.69238519       3.58802230       7.92829004       0.41462148       4.90272427       0.56417327
Hf       2.20710581       9.11853651       0.44196160      -3.38461492      -2.65160148       0.88381505
Hf       5.50004508       8.13069467      10.58413863      -3.75643679      -1.97138970      -0.52298160
Hf       7.02140952       4.17586226       2.53980536       3.26892097       3.20241458      -2.02224194
Hf      10.48728930       4.33422654       8.61046972       1.56983725      -3.42758591      -1.78735458
Hf       6.57621522       7.74892479       2.97898723      -1.18055466       1.89376934       0.69158758
Hf      10.85898988       2.09541701       2.74884699      -1.75627693      -2.18100716       5.74421254
Hf       1.08942958       5.93538513       3.19557389      -1.26337268       2.95853205       3.06794488
Hf       9.71043455       9.92771587       7.01925258      -1.32316868       0.74084265      -1.35047980
Hf       1.96501314       3.04136977       0.65918772      -0.75554977      -1.30019373       0.14566585
Hf      10.13402975       4.49447829       1.05490937      -1.99378380       2.26488342      -4.08564003
Hf      10.00676139       4.38139562       5.21007956      -3.04125049      -7.24283552       3.07761473
Hf       8.15461044       5.86859351      10.15588799       0.36639968       3.30322390       1.39852701
Hf       2.44910541       9.83011346       3.49751707       1.82021985      -0.63923029      -0.08194941
Hf       4.23946750       6.12988508       5.59114068       4.29170227      -3.97796437      -1.11008370
Hf       3.66788788       3.21181656       3.22137325       4.91728640      -3.62589149      -2.82301025
Hf       3.57935987       6.42287493       1.69306891      -4.48646440       1.73396710      -2.38742236
Hf       2.15421809       4.12121257       5.85097718      -5.32498422      -0.22912335       1.68632864
Hf       0.25941942      11.03989239       9.79690925      -0.48664022       0.37579225       0.14832283
Hf       2.97287083       8.34448883       7.82261244      -3.49359013       1.24248513       1.15169945
Hf       0.30111168       6.98242936       9.60264733       1.30258357       0.83298123       0.57305261
Hf       5.99788208       2.50804555       5.00398183      -0.18056731      -0.45952487      -2.62369256
Hf       6.66786430       0.11705445       7.39180577       1.94068030      -0.54339789       1.60115256
Hf       3.68526495       4.92139472       9.43826140      -0.42374551      -1.18350106      -1.74515349
Hf       6.57128265       7.84915577       7.21669310       2.89564409       1.25532157       0.09553587
Hf       3.94137204       0.41880803       9.86191880       0.81243977      -0.28830334       2.64731067
Hf       2.21048868       0.26298401       6.15691636      -1.22669423       1.03994886      -1.04091645
O        9.79740264       6.05245769       8.85092928      -2.68369344       1.24425642      -1.19615976
O        1.07189912      10.19964377       2.22054742      -0.22225362      -1.27865213      -1.11259102
O        8.99627780       3.92424644       7.02960266      -0.05761319       1.04019541      -0.74800807
O        4.45420645       7.56596609       6.72129717       1.84102044       2.51981474       2.07943961
O        3.43493570       6.81007354       8.63950477       1.27864909      -1.86544770       3.13322687
O        4.03200623       5.97637051      10.97741254       1.46291062       0.18193012      -1.14460582
O        3.69606888      10.43293617       2.02566016      -0.32337340      -0.45752926       0.65694483
O        8.81859544       2.94670349       1.02972003       2.04195888      -1.81832470       1.09718180
O        4.61168292       4.01987429       4.52349557       3.58579056      -0.16906930       4.62108615
O        7.80427292       3.14988830       3.97214950       0.42918144       2.07836861       2.64633864
O        1.62659029       7.25801159      10.98819116       3.35185713       2.20637408       2.96594367
O        1.96337680       0.71668046      10.61546336      -0.31635110      -2.89292184      -3.52512272
O        8.99073422       0.18679764       0.13533522       0.54793625       0.61886806       0.14723568
O        0.51965813       1.78423648       1.12416328      -0.37654758      -2.06940203       1.46719345
O        8.58791072      10.10716098       8.61760811       0.21737125       0.37884545      -1.32961663
O        2.83570523       5.46994817       4.29951350      -3.67951353      -0.12180603       0.42847234
O        6.22426502       2.61198862       2.30719928      -5.96621451      -5.22989179      -1.14688813
O        1.05177909       7.66374777       7.90250568       1.26494996       1.82447186      -0.28861331
O        0.12928191       3.46973948      10.90760138      -2.33694428       2.53978867      -1.25754743
O        3.10797046       4.85397730       7.23487712       2.43000912       1.13458187       0.27296129
O        1.92828567       3.09412199       2.86692988      -5.19570294      -1.09749584       0.28765018
O        5.41327860      10.06874696      10.82617388      -2.00136271      -0.25736287      -0.53272467
O        8.09322856       4.96022971       0.83472713      -1.49869894       2.74490539       0.61419915
O        9.92148818       6.55125714       0.00381894      -0.78371138      -2.02132411       1.35011727
O        7.45512833       2.01306393       8.59946196       0.81873040      -4.67139275       1.30274973
O        2.84619482       9.45687317       6.04153912      -0.44089500       3.27815725      -1.04265061
O        4.38909193       8.11565038       1.30445299       2.58530034       1.07036960      -2.86779384
O        5.91438317       2.09532704       6.89138208       0.01579368      -0.62966831      -2.65632438
O        8.22182181       4.12680736       9.46568832       1.84566299      -1.96488958       0.19593627
O        4.45643682       5.09344563       2.41232695       3.46607152      -5.75919932       0.80181312
O        1.02894796       5.18926120       9.30439669       0.42944893       1.52231912       0.86152211
O        6.37299452       0.91883685      11.02857007       1.69082857       0.41104299       1.56323324
O        2.79371529       7.72271313       3.00473638      -2.06268757       1.29884898       1.13940088
O        0.64681453      10.65388326       7.80179497      -0.05801491       0.36459872      -0.35898927
O        6.74519850       0.78015853       4.23758491      -4.02767764       3.31057705      -0.45046501
O        4.82527936       0.41214748       8.12242145      -3.58089058       1.04102635       1.75147863
O        5.89766477       9.56138160       8.35867230       1.72648548      -3.58241988      -1.23919858
O        2.99384603       9.37248166       9.83049755       1.93029148       1.95990242      -1.95111737
O        0.41837251       7.72414721       2.63102602      -1.68569894      -1.72646129       0.22824087
O        8.20363846       8.65199392       3.68318098       1.11172780      -0.28658783      -1.00569064
O       10.46686658       4.34437514       2.91377640       0.51867704      -0.41434547       1.24153930
O        5.68116641       4.03062036       9.66538842      -1.86205341       0.66280400      -2.93104571
O        1.54340561       0.27955723       4.40212068       1.57364664       0.42984466       1.80300133
O        0.16397007       9.15438661      10.71137367       1.12480787       3.11035897      -0.98862537
O        8.60251283       7.76104229       6.66951852      -2.49327613       1.77214851       1.60924865
O       10.07671484       1.29516644       9.22435484      -0.23935936       2.05512489       1.23129566
O        4.23189338       1.16842467       4.09573966       1.34728472       2.66666614      -1.60835468
O        7.16463487       9.80409373       5.96600831      -1.35933045       0.47481043       1.61854420
O        9.02099486       0.67341895       5.96797321      -1.09238234      -5.03201004       1.63272492
O        6.70960820       5.96751048       3.34811434       2.05676211      -1.43337528      -0.92118295
O       11.05323659       5.80809266       4.98693698       3.67449741       2.78464557      -1.72676772
O        5.20355241       7.38347400       4.54187264       1.85016793       1.86818672      -2.73352190
O        2.64843719       3.25608939      10.09378379       2.75885900       1.89354442      -3.37861143
O        6.59814154       6.89143662       9.16590309       0.43027580       1.05185057      -0.48406759
O        3.60190610       1.68937426       0.80979793       2.93257883       0.10546341       1.53396506
O        2.90316552       2.48046013       5.94847619      -0.07285656      -4.91866710       0.43616063
O        6.95567599       8.03778269       0.62431274       2.06743204      -0.89067276      -0.55936182
O        9.75838516       0.41922911       3.43974076      -0.26275849      -0.74739149      -2.26996851
O        5.96883081       5.00437014       6.45375925      -0.21502928       0.35277521       0.87677381
O        1.71021561       5.11362187       1.60234031       0.30123820      -0.08232273      -1.57250717
O        0.60625712       4.22528270       7.15449527      -0.78084920      -0.59493151      -2.55056646
O        6.62493001       9.83493940       2.10213398       0.18318483       4.43802624      -0.29988728
O       11.08147957       9.54833752       4.87436747      -1.56866025      -1.29394359      -1.24786696
O       11.01483945       2.65766198       5.04880226       0.00488319       2.30939424      -2.39591762
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.3128832 stress="0.058402087232603817 -0.01015150255524188 -0.01085564768840247 -0.01015150255524188 0.07389361906359931 0.0004813843492578818 -0.01085564768840247 0.0004813843492578818 0.061422153189866345" free_energy=-2694.3128832 pbc="T T T" config_type=melt 
Hf       1.54907471       6.80274789       5.06994617      -1.34882858       0.66282480      -4.13926488
Hf       8.59762336       0.14633698       3.47615167       1.39679140      -1.41607436      -1.42434598
Hf       9.70655796       3.05081794       1.63393606      -0.62927348       0.45793835       0.63198822
Hf       6.56396044       0.90745932       0.26844784      -1.23578209      -3.17682745       0.70557782
Hf       2.89180099       9.21830198       3.25506074      -0.65337124       2.51241984      -3.96597353
Hf       6.29979727       5.32247635       6.47976276      -2.44208703      -1.61780672       3.95351512
Hf      10.87789355       8.23401773       2.44188438       0.03209673       0.42562340      -2.57953569
Hf       7.24904126       5.06312890       0.27949770       3.64356137       3.83949495       2.35286318
Hf       6.76279438       8.74524068       1.54416235      -0.50583846       2.65136163      -2.18065391
Hf       5.82948394       2.13854656       8.01111418      -3.29158027       2.08378043       0.29557868
Hf       7.89677049       8.20410286       4.99750988       0.42636662       3.01555982      -0.51079663
Hf      10.82982388       0.77249654       9.31286230       0.33731422       1.30892090       1.14267997
Hf       1.64044865       3.91551714       5.41451663      -0.42093391      -2.06544533      -1.57333033
Hf       8.86540820      10.84611908       7.14516795      -0.92717209      -0.92336231       0.55024030
Hf       0.50607524       0.33038065       1.18377320       3.68152562      -1.61563921       0.02864518
Hf       1.56154820       4.93939446       1.84960014      -0.61241093       2.50639065      -0.73190589
Hf       9.09384912       2.97251384       6.07523705       1.01314076      -1.78039071      -0.59527471
Hf       9.57697126       6.41272310       7.27531468       1.71347808       1.91236365       1.95551021
Hf       1.27016259       0.69201394       4.23454815       0.72342632       1.18323492       3.99980204
Hf       4.79622698       6.36328333       3.05616737      -2.63770973       1.52395854      -0.44524119
Hf       3.61680255       2.03446565       2.62132705       3.74009215       0.92662805      -3.01212222
Hf       2.71263490       7.98735314      10.95719920       1.17316370       3.64283802       2.51576030
Hf       3.03774765       6.42236521       7.59806911       3.23910953      -3.05066425       5.50010383
Hf       1.56124585       9.97425850       7.49325123       3.42714285      -3.43783253       1.39674094
Hf       5.71653100       9.02904671       8.01164100      -4.33971538       0.51780485       1.89188211
Hf       3.96633956       4.65303595      10.34469462      -6.63084360      -3.43577787      -5.76087052
Hf       6.79091052       3.40942425       3.60427019      -3.33829307      -3.79392885       5.55788350
Hf       5.47120786       0.55006572       5.24225256      -1.08073116      -3.51239968       1.28962511
Hf       2.43163982       2.58643751       7.89030432       1.63954478      -2.05371148       3.59869707
Hf       9.31514109       9.24563438      10.17382376      -0.88158062      -0.86378069       1.44351943
Hf       3.82750940      10.87715691       9.97317531      -3.32915076      -0.18619098       0.38614534
Hf       8.72175677       3.33153345       9.30175902       1.77693359       2.21199102       1.96659792
O        2.99295344       5.03030023       6.38023888      -0.33927632       0.80705814      -3.05382295
O       10.71402612      10.61351990      10.82011968      -0.93887989      -1.06490829      -1.38077934
O        7.02623168       3.34368160       5.73805046       2.32985905       3.14342007      -1.59943085
O        2.19529211       9.66395457       9.48115859       1.03110172      -2.41066882       0.83484625
O        3.20393009       6.73278699       9.69047546       0.03875251      -4.27389683      -2.78202559
O        5.41949940       5.39051189      11.09447122       2.29636553       0.99236061       1.90404343
O        1.74991998       9.11220985       1.43576600      -1.53532519       1.44146032       2.77114686
O        0.14216204       1.21119024       2.90538144      -4.72261881       5.73028630      -0.31529583
O        5.68837022       5.35295992       4.77290646      -1.88403157      -0.28789899      -3.91736176
O        2.30133747       0.47173074       2.53976381       0.71527933      -1.74457531       0.57035281
O        1.54816846       6.75956191       0.87047582      -0.49009987      -2.94215938       1.57055401
O        7.92735802       0.51349831       1.59852681       1.70905706       0.55600148       3.91822000
O        2.98589458       0.21983868       7.78535770      -0.49817932       1.50122611       1.89327006
O        5.57985313      10.76099038       9.09327897       0.67590408       2.86153912       0.63892190
O        9.46509230       0.82921554       5.38860420      -1.23814349      -0.36675861       1.51164984
O        6.32926773       7.54252305       3.19882402      -0.12858614      -0.11690850       0.93016523
O       10.83584853       3.62340045       5.37998142      -3.96576067       0.04998987       0.31150765
O        9.35077582       1.96223052       8.13586261       2.22918542      -0.45531042      -4.30156133
O       10.48523410       1.92144807       0.33470776       0.33704915      -0.39032857      -0.72921075
O        2.22924451       7.88229245       6.65054443      -0.75717004       2.31574873       0.20766783
O        2.14024932       2.68055076       3.80228930       0.06943014      -3.21906008       1.23145904
O        7.59214676       9.94237740      10.88302317       0.04304545      -2.03333930       1.17489658
O        7.26075589       9.26059237       7.18470393       7.50568393       1.14079556      -2.57707475
O        9.99870887       8.17578468       0.56430784       1.15472144       0.80072288       2.62467803
O        9.10435826       4.90214983      10.55110781      -2.67373705      -1.33853536       0.19607866
O        5.15451506      10.25129280       6.58696640      -0.32966632       1.67152623      -0.78441827
O        3.88273246       7.64148368       1.71082008       2.19277742      -1.07734664      -0.18187332
O        4.61158862       2.70036323       6.39322230       0.88841623      -2.86865917       2.00279379
O        8.86512996       4.53492486       7.54810507       1.67428756       1.54546961      -1.72295345
O        7.40293693       7.16682902       0.64333847      -0.92706640      -3.27496498      -0.32167969
O        2.46297121       4.37944828       8.54975850       0.46004365       0.96613330       0.68789990
O        3.93246391       3.93243647       2.24962402       0.85597044       1.63828240       0.07966027
O        5.23539586       7.45616332       6.92801137      -0.65567601      -3.01296792       0.22924617
O        0.89482333      10.60459355       5.97218214      -0.81116547       2.31619124      -4.91440883
O        1.12367911       8.66519117       4.19552922       0.87960835      -0.71851011      -1.11338566
O        1.46106042       2.03177366       6.29418859       1.11301510       1.05652653      -1.44968555
O        7.00944197       3.66637772       8.68108195      -2.92127964      -1.10971483      -1.09762485
O       10.75922908       9.92008454       8.12789472      -1.20765431       3.02737963       0.92061158
O        0.18017131       6.08099290       3.50527513       0.61420814       3.80881771       1.16535214
O        6.94388383      10.28631252       4.45782058       1.70224961       1.42367067       0.13996748
O        4.37727023       2.19332810       9.70573024      -0.02320217       0.08359540      -3.92251817
O        4.87915154       4.92362064       8.33398979       0.76338528       1.21788804      -0.39657708
O       10.59585770      10.26208808       2.81688053      -0.12523395      -1.31607457      -0.61917014
O        8.83938014       0.11502047       9.18210022       0.49464875      -1.99133622      -1.93692526
O        9.57336558       8.59980274       6.05625786      -2.50504792      -1.62093907      -1.10748845
O        7.75083071       2.41647967      10.73539573      -0.04189665       0.91787041       1.52893204
O        3.87586843      10.69309724       4.42679108      -0.60272286       1.02587580      -1.00874354
O        7.84838647       6.30132831       5.78252734       2.31147431       1.95217866       0.90460932
O        8.60149939       2.48757852       3.55996659       0.06076114      -1.07846476       0.19455935
O        8.68796865       8.94445283       3.08627773      -1.59997526      -1.37660553       1.60570432
O        2.35665294       4.86395618       3.90546573      -0.54354714       4.49089518      -0.13042708
O        4.66270916       8.64429894      10.41269318      -1.32806397       2.16372453      -1.09987385
O        5.04911104       1.92864843       0.78392949      -0.25581724      -0.56233569       1.02806696
O        3.33222833       7.57527886       3.89497958       1.46775598      -5.07751081       4.38060113
O        5.72407792       1.79020437       3.08664549      -0.74225386       0.33559606       3.76974337
O        0.87254191       2.48145479       9.02890498      -1.46995961      -3.38597020      -0.26030146
O       10.74852078       4.57103454       1.45951482      -0.28516863      -1.83169428       1.33236300
O        7.05048722       1.30563449       6.71490754       0.93332387      -3.40770130       0.63377228
O        9.19913784       7.59491761       9.10690463       0.31768187      -2.27360008      -4.38814849
O        7.65013311       4.44426634       2.48659507       1.87375480       4.30832591      -7.66829724
O        1.99302342       4.01039258       0.26700144       2.96447991       0.38794754      -0.12679077
O        5.39290564      10.36932004       1.34250869       1.45750721      -0.95494174      -0.31000019
O        0.50459040       5.86486731       6.92420386      -2.03259152       1.80075024      -1.62256796
O        2.07294831       0.35366430      11.10691272       0.76062752       1.65113068      -0.29695958
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.61293076 stress="0.052486800711154157 -0.01835022433127243 -0.0060150285211301975 -0.01835022433127243 0.055739843879015115 0.014883547725277106 -0.0060150285211301975 0.014883547725277106 0.04269815962352607" free_energy=-2691.61293076 pbc="T T T" config_type=melt 
Hf       1.45337466       6.79566115       5.06695795       0.82863674       1.97662028      -3.25034263
Hf       8.48409417       0.18116164       3.39502718       6.32581781      -0.07599054       1.06958145
Hf       9.51998402       3.26789344       1.61712447       1.39170740      -4.75781922       0.24077666
Hf       6.46659072       0.85807231       0.17752708       0.73773865      -4.13995250       1.76874944
Hf       2.92081938       9.24451620       3.19086813       0.18532343      -2.56462130       0.02917467
Hf       6.13375745       5.41600757       6.56283193      -1.45596984      -1.38372053      -0.03716952
Hf      10.85301666       8.20805120       2.39483448       1.76451204      -0.54547586       0.24744719
Hf       7.40625604       5.00862427       0.18093816      -9.84508878       7.39548208      -4.37534677
Hf       6.85970580       8.67420148       1.58113674       0.23903679       0.87784294      -6.07045425
Hf       5.82731311       2.18301700       8.04115434      -2.29352278       1.49780285       2.22023140
Hf       7.93497935       8.16872182       4.95792159       2.41001873       2.49421501       1.03090813
Hf      10.83888629       0.64005124       9.33700032      -2.09676541       2.18321991      -2.11859190
Hf       1.67361365       3.88560105       5.38470572      -2.40765884      -0.20006169      -4.57388136
Hf       8.84325285      10.82826707       7.10615446       5.85042400       5.37627899      -0.02802983
Hf       0.48491222       0.27691512       1.19368688      -0.20881427      -0.31781843       2.06434640
Hf       1.60546071       4.95305333       1.77875132       0.31378908      -0.94783682       0.63833943
Hf       9.04386353       2.95709178       5.99280423      -0.96134698      -3.41520947       2.26637457
Hf       9.45843020       6.42798599       7.25929294       7.39715192      -0.24445375       2.11168741
Hf       1.31802456       0.75046247       4.18752035      -4.09628127      -1.25937604      -1.43508872
Hf       4.84261500       6.32976134       3.12559433      -5.50939595       0.37426104      -1.76257133
Hf       3.65891611       1.98803754       2.61318899       3.85180263       2.39787474      -3.02315224
Hf       2.71348195       8.01466854      11.07162432       1.58514922      -0.49947065      -0.68316732
Hf       3.15817364       6.37225088       7.57629518       0.18105381      -1.59294200       3.93081076
Hf       1.58446852       9.97440101       7.48807874       0.15180871       0.57479351      -0.84756032
Hf       5.65973792       9.01410628       8.01235887       0.76712374       2.27280454       0.59596174
Hf       3.96788304       4.71587723      10.32954836      -0.98077697      -1.39821493      -1.58112706
Hf       6.86321763       3.35551519       3.60632173      -1.71558145       3.50368803      -0.39233000
Hf       5.57664076       0.51631725       5.29401400      -1.52547460      -4.02292348      -0.33269750
Hf       2.44262625       2.64112097       7.91027363       0.21445898      -3.80132455       3.59544758
Hf       9.41054335       9.16282767      10.31294537      -4.46657418      -3.27742276      -2.40228961
Hf       3.79669395      11.04965956      10.11371201      -3.15654186      -1.18310597      -1.35538641
Hf       8.64475523       3.37549794       9.40822480       1.55254116      -2.12318455      -3.72929986
O        3.02085331       5.04599720       6.07720851      -0.39545402       1.46585666       1.46587787
O       10.55423365      10.56997126      10.79024491       2.07188315      -0.50949598       3.21503586
O        6.96165965       3.37685360       5.54077677       0.80188391       1.83550198       0.46729219
O        2.10597681       9.57980698       9.69655631       0.50312085      -0.62063247      -1.28601020
O        2.97175731       6.41469011       9.70301737       0.46369644       2.20137269      -0.46361583
O        5.43491557       5.50714893       0.19650139      -2.58566607      -3.43413232      -0.26091807
O        1.37262482       9.09608937       1.56261817       1.95071601      -0.18377258      -1.18824637
O        0.00323170       1.50808999       2.80419234       0.44921977       0.41625985       0.51725795
O        5.69753126       5.26528373       4.44794966       1.53123159      -1.13311292       3.07669207
O        2.65027935       0.21861920       2.32524357      -2.43548664       0.41787336       2.83213654
O        1.47589500       6.59877833       1.07651413       0.14248352       3.31897411      -1.13172838
O        8.40573531       0.65167024       1.63781109      -2.55585802       0.30020576      -0.40993565
O        3.32547148       0.29856631       7.89318369      -2.12800057      -0.20366754       2.50129016
O        5.69980239      10.69468126       9.54870873       0.39911190       2.78334707      -0.91591218
O        9.56679923       0.87973617       5.47180910      -2.26723532       0.00415384      -0.18854955
O        6.50489867       7.36192089       2.89843832      -0.93176132      -1.42364998       3.39191322
O       10.58380941       3.31641618       5.23560590       4.14705903       3.27868788      -1.25161182
O        9.46445729       1.80287035       8.31071059      -0.67619230       1.79654047      -1.56851544
O       10.35845157       1.90888317       0.46039265       0.32297332       0.30352203      -1.05508004
O        2.17723982       8.21256047       7.19239268       1.12724354      -1.86685351      -0.91866263
O        2.31698578       2.31508508       4.11485958       3.36420968       3.87787601      -1.64278621
O        7.69989066       9.71778687      10.98540986       0.15732964      -0.16603389       0.90544407
O        7.66681686       9.57689418       7.25192707      -8.59292510      -7.24556699       0.16221918
O        9.64700991       8.19900501       0.86195257       1.36149002      -0.70508565       1.17178111
O        8.75361266       5.12432662      10.09442713       4.74496842      -0.44913244      -1.41928528
O        5.11592688      10.02066940       6.46484031       1.20964116       1.04171454       0.99618156
O        3.97803098       7.65373824       1.67943826      -1.09525390       1.68590161       0.63734606
O        4.51147027       2.58415950       6.73633369      -0.29618130      -0.90040619      -0.49653529
O        9.11130438       4.38352213       7.65298294      -0.39334223      -0.16291102      -2.07297064
O        6.99940856       6.97000430       0.18070468       2.74730599       2.88256297       2.04972590
O        2.55411045       4.31161500       8.66007699       0.17857454       0.73377398      -2.27833670
O        3.94662983       4.05675594       2.31653182       0.12205866      -2.41632564      -0.53868588
O        5.14676388       7.31361829       7.03071696       0.92340438      -0.44604466      -0.02265632
O        0.99582305      10.65531689       5.51490866       1.63276549      -1.34239883       3.86915524
O        1.19106220       8.60603321       4.17353615       1.58127671      -1.42344701      -0.48176430
O        1.48921754       2.17208466       6.17087824       0.93341958       0.50152863       3.11384748
O        6.73941255       3.81122952       8.77672947       1.54912179      -1.62892289      -0.90083511
O       10.63966480      10.07237141       7.74658036       4.93737431       1.23855256       1.06707103
O        0.36181457       6.15687515       3.59446292      -1.55954215       0.98900334       0.43760491
O        7.05699771      10.35521776       4.20111924      -3.37586331       1.46471620       3.28312917
O        4.52717323       2.42393728       9.65869955      -0.59791018      -0.81431848      -2.03013969
O        4.87616331       5.12246425       8.09850946       0.34084657       1.14545544      -1.79218215
O       10.81934050      10.06937286       2.86933485      -1.98740004       2.82601118      -0.26292131
O        8.96563185      10.84313753       9.04581310      -1.44413500      -0.31234040       1.58589418
O        9.60075485       8.49782590       6.17950612      -3.15275286      -1.81386708      -3.88596824
O        7.72939267       2.43709899      11.01131885       0.09506656       2.22937748      -0.12402472
O        4.07252954      10.52575286       4.21943921       0.53666028       1.71098667       0.72854333
O        8.11066338       6.29171487       5.97882635      -6.08675358       0.41861726      -3.11681171
O        8.66131580       2.62446111       3.67716833      -1.24545397      -0.14520391      -1.26549983
O        8.39857782       8.88974183       3.16153029       1.73309149      -0.64478468       0.41640936
O        2.65916992       5.33266927       3.67810846      -2.75517124      -0.64948223       1.03492149
O        4.56389704       8.61858922      10.25475986      -1.82156351       1.33252008      -1.39274686
O        4.87914809       1.69426973       0.82969282      -0.56594958      -0.80143811       0.35371342
O        3.50561469       7.46483419       4.38869051       1.11494325       1.03582601      -0.87426577
O        5.57723622       1.92585881       3.32220513       0.31920681      -1.12465662       2.66394815
O        0.71914252       2.26064277       9.17853341       3.35958206      -0.09825474      -2.18567565
O       10.75211913       4.52486378       1.18974287       0.51575681       0.29396466       1.51491524
O        6.99967713       1.24611376       6.74745563      -0.12837807      -2.43384392      -0.72267845
O        9.33803642       7.39396626       8.77328784      -0.69454726       2.36432990       2.36479286
O        7.53713608       4.73662873       1.87737828       2.50473851      -4.49743897      10.21304758
O        2.24867411       4.34559606       0.01856511       1.11930957      -0.67958979       2.21020139
O        5.57248471      10.38415052       1.30173424       1.71270339      -0.87894159       0.14305478
O        0.43667538       6.09151549       6.94991814       0.70831625       0.05369391      -2.80609876
O        2.00661665       0.31366025       0.04755718       1.32669095       2.03308599      -1.25013854
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.46611727 stress="0.05587377004995928 0.010302755236659113 -0.0014406959757329648 0.010302755236659113 0.03223793385788494 0.0011911145720295859 -0.0014406959757329648 0.0011911145720295859 0.06449329370965691" free_energy=-2693.46611727 pbc="T T T" config_type=melt 
Hf       1.57225205       8.47369221       4.77449171      -1.81278056       0.80685601      -0.01917406
Hf       8.17798983      10.91235734       3.28318720       1.63722732      -1.92324738      -0.16545295
Hf       9.33609363       2.76500347       2.16345599      -1.86221348      -0.92249874       1.24041613
Hf       6.65560651      10.65805775       0.08949746       1.94053851      -4.57632997       1.47381612
Hf       3.78683425       9.44696349       2.18968565      -2.37084455       1.52655383      -2.02208566
Hf       6.76341229       4.85051146       6.33894715      -2.28337093       1.05909476      -4.60341272
Hf      10.14224223       8.23664407       2.19963776       2.59340908       2.39775426      -0.96665300
Hf       7.23708105       5.12526508      11.00472140       1.00470441      -0.65291848       0.71022029
Hf       6.62662844       7.82586824       1.99238408       0.20258078      -0.20887392      -1.07935053
Hf       6.33487885       1.89112123       8.49422155       1.61903028       9.14381728       3.18665959
Hf       7.22959988       8.45041090       5.24544438       0.06760782      -0.15722126      -0.72395383
Hf      10.46997110       0.76509946      10.27918468      -0.39241862      -1.57371894      -4.29506502
Hf       0.09372127       5.32575514       2.92838162       7.92379590      -4.73400973       5.45414062
Hf       9.26868888      10.65583206       7.31194852      -5.42024684      -1.96624366      -0.60431513
Hf       0.83326396       0.67144861       3.95323362       0.50779128      -6.15295650      -2.47378896
Hf       0.59259481       4.33189221      10.98621659       0.64649262      -0.90090181      -0.71288046
Hf      10.12029813       2.67316923       5.80669902      -2.29012889       1.87655806      -2.27352909
Hf       9.94240017       7.03822100       7.02907006       1.44782933      -0.06067054      -0.05093444
Hf       3.55831914       1.74334274       4.44545083       3.04098546      -1.12706876       3.54215301
Hf       3.89209310       6.38326719       4.35909154      -2.90296801       3.06427946      -1.43518798
Hf       3.25846604       3.68525950       1.95017000      -3.24046035      -0.56968557      -2.82855755
Hf       2.11908830       8.15419802      10.80146915      -2.73563836       3.75514018       6.74362923
Hf       2.06149293       6.96627399       7.98182410       0.69574154      -3.41556112      -0.34868353
Hf       1.24975965      10.19049628       7.82238996      -1.16650617       4.97463913      -5.64225254
Hf       6.85597461       7.43945791       8.26081853      -6.10364375       3.41377335       0.44488579
Hf       4.61186053       5.05628842       9.41974061       0.29570733      -1.43963933       0.49561801
Hf       6.09341185       4.09729836       2.72282504       1.82635283      -0.26469670       1.89492431
Hf       5.56081495      10.58012097       7.43666141      -3.84978265      -3.98451451      -4.39081221
Hf       2.36055130       2.62412366       7.94108175       2.41905555       0.18863355      -2.79666722
Hf       9.06502233       8.20331357      10.22011003      -0.64655850       2.91545493       0.47177025
Hf       3.46844125       0.65210865      10.34994309      -1.79313597      -1.63882358       1.36747693
Hf       9.74313737       3.94157986       8.64144301      -0.40888424      -0.72648727       2.38337752
O        1.78927357       6.21477098       4.29639488       1.71764529       0.60504574      -0.29071317
O       10.92990690       8.03411992      11.05230934      -1.15123829      -0.30983794      -0.13077261
O        7.15007031       3.76190349       4.29637844      -1.04058618       1.61764435      -0.32195858
O        1.51692770       8.63140537       8.72876920       2.43181979      -4.58597226       6.18059095
O        2.95510978       6.68279152       9.97473890       1.02841095      -1.21073795      -2.38276032
O        7.18361296       1.07281804      10.37851107      -1.91003920       2.69464551      -1.34890862
O        1.39739497       7.99023217       1.76846999      -0.09121310      -0.99015379       0.12549627
O        9.90339113       1.24718851       3.75086897      -0.46982486       0.42183408      -1.62888669
O        3.98940628       5.29285416       2.66806439       1.61831563      -0.36655471       0.43365239
O        2.77569577      11.06275618       3.85476816      -0.14109269       2.53238178      -1.99403749
O        9.71299880       4.76680928      10.49491530      -0.74243083       0.68629176      -2.89975401
O        9.56292042      10.12305965       9.72709653       1.28832207       2.28558900       0.11678889
O        1.58740987       0.28804772      10.14457600      -2.00841684       1.08005967      -2.07550979
O        4.32773471      10.14427177       9.01590823       0.97889942       2.91755723      -0.24471468
O        8.93117628       1.65031113       6.83377805       0.12053488      -0.01407935      -0.92302137
O        5.73744133       7.88974128       3.83221638       1.42967797      -1.65757583       0.28860062
O       10.29817665       4.07455198       4.32064853       0.07070841      -0.57668929      -3.03819772
O        0.52144253       1.68447368       5.36597600       1.94224009       2.31601972       4.73800734
O       10.14375405       1.77207045       0.65521227       0.24504813       1.49228582       4.20195648
O        2.97263991       7.99477787       6.53176400      -3.20368176      -2.55907488       2.16583225
O        2.14631818       2.83567335       3.61733026      -1.02007856       0.30043778      -2.90019836
O        6.95123681       8.71848076      10.07889223      -0.40287943       2.01104473       0.88453338
O        8.16766551       9.02707671       7.99292494      -1.11775938       0.12508156      -3.08590763
O        8.19738966       7.16204329       0.73568876       1.99499297       1.63357076      -0.93578247
O        6.66893360       4.16779341       9.25592526       0.46449465      -2.22682238       1.95985604
O        5.66885598       8.82739971       6.41421616       1.22003132       1.66208880       2.38210462
O        4.24150582       8.08117982       0.86133411       0.36368173       1.09844218       2.31870125
O        4.30304543       2.30727015       8.63225054       1.34005768      -2.14952362       1.94508638
O        9.53135455       4.63632189       6.79667259      -0.73712449      -0.28700179       0.02314913
O        6.70147104       5.89068866       1.84804233      -2.73217390      -2.27503697       1.02937641
O        2.60989910       4.50649094       8.57588386       2.96320941       2.66336897       0.19154313
O        4.95864268       4.16319417       0.13157403       0.36042691       1.54805188       0.21504917
O        4.93847222       5.14708322       5.16583083       2.55826836      -1.24784293       1.45862144
O        2.25994467       0.65220784       7.52636658       2.29558416       2.49622716       1.24497156
O        1.24255184      10.26068521       5.65560064      -0.37130720      -1.54433938       0.50829951
O        3.43185606       2.89982586       6.24462542      -2.22971737      -1.05590441      -0.26314703
O        9.32449385       2.22239758       9.46363401       0.35067460      -1.30893968      -0.79696713
O       10.84631713       0.33788403       7.54271954       4.01765149       2.62742982       3.22876641
O        9.92345574       6.44207027       2.80931995      -5.12033137       6.13376925      -1.03578279
O        8.58688795      10.29040370       5.35696979      -2.26206696       0.30333661       0.22908492
O        4.82420728      10.99469942       0.79088082      -1.77529868       0.72616754      -1.00872421
O        5.59651099       5.85144347       7.66530281      -1.06366880      -0.49624074      -0.10029235
O        0.31400269       9.82147346       3.26028177      -1.89696016      -1.38131741      -0.00350370
O       10.69691007       9.03010703       7.47868577      -2.03410257      -2.82870683      -1.26523787
O       10.71384829       7.15252315       5.34291961       0.57978289       1.05091414       0.55662496
O        8.50127575      10.09301772       0.93775784       1.55436302      -0.29864788       1.80750761
O        4.81659660       0.43304170       5.42588926       1.82044817      -0.26436480       3.29237872
O        7.54564945       6.75670698       6.31316990       2.06645955       1.56196465      -0.91450035
O        7.76718523       1.40473462       2.53464053      -0.65664659       1.06495896      -0.83807978
O        8.55727432       8.59295426       3.75017909      -0.28286554      -0.92915619      -3.64597659
O        1.55854720       5.09478485       1.41836161       1.36966159      -1.08797768      -0.88036738
O        6.25581634       6.35480606       9.87066887      -2.17564432       0.76506712       2.23008175
O        4.52795197       2.39784736       2.76008012       1.58556739       1.84637095       0.09227616
O        3.41504092       8.62338273       4.45695209       0.88798281      -0.93080305      -4.92126372
O        6.92116621       3.25775295       7.08818815      -0.62553175      -4.54861307       1.89984637
O        0.45502045       3.35679788       8.95218657       0.55136298      -0.63096892       0.09219637
O       10.43774056       4.38565086       1.39899254      -0.85789746      -3.26807838       1.66038373
O        7.21397179       0.32578119       8.12012455      -0.72625807      -2.93680655      -2.56900324
O        8.48510061       6.95042097       8.71515021       6.57618954      -4.81699558       2.50017928
O        7.61007720       3.71131544       1.53725134       1.12353499      -0.62884389      -1.23764137
O        2.56762970       2.86020991      10.94576270      -0.72836436      -0.41067612       1.92936696
O        6.54670844       9.74559911       2.24902422      -1.23830753       2.33790846       0.79212744
O        0.26377485       5.98160720       8.23007527      -0.31649254       2.63726041      -1.37539678
O        2.30508943      10.13195534       0.77794138       3.62468378      -1.54501918       0.35763893
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.47449267 stress="0.06020085595297185 -0.010495718019904338 -0.01865562357605462 -0.010495718019904338 0.045021909366011394 0.005678411425987024 -0.01865562357605462 0.005678411425987024 0.04773690223479262" free_energy=-2691.47449267 pbc="T T T" config_type=melt 
Hf       1.58149807       8.44043380       4.67704113      -0.78126426      -3.53336186      -0.81497752
Hf       8.39462270      10.82371848       3.27985843      -0.35981800       0.35232538       0.54840283
Hf       9.16606503       2.86640805       2.56376700       1.28383269      -0.04257314      -1.07769388
Hf       6.79374324      10.76217487      11.08791775      -0.54993619      -8.55498674       4.41819502
Hf       3.91362356       9.77497749       2.23434269       1.84465069       1.25339337      -1.38953175
Hf       6.62743162       5.16052749       6.24211159      -1.21338256      -3.39199531      -2.95397635
Hf      10.17902346       8.48647193       2.11059193       0.90972641      -5.47821501       0.20473583
Hf       7.38238837       5.30071331      10.92587248       2.29301912       1.72734942       1.34376305
Hf       6.70099597       7.89309627       1.91643430      -1.23647258       1.03343959      -2.52184529
Hf       6.44648091       2.34742014       8.62652956       3.28017912      -3.29935253      -1.45752568
Hf       7.16197865       8.41363333       5.22418983       1.09471192      -0.91098059      -0.02095436
Hf      10.33379361       0.73765799      10.17204469       0.49157564      -1.09550226      -0.75354260
Hf       0.04415143       5.46113456       2.90637022       2.24561182      -0.19158283       2.04850657
Hf       9.08758210      10.75092298       7.22438430      -6.52062566      -2.25191226      -0.73186507
Hf       0.69799327       0.25546886       3.96389627       2.04594312       6.18474297       1.06665691
Hf       0.27525534       4.04144251      10.91036667       2.21246346       1.91438422       1.97186286
Hf      10.15742292       2.61293752       5.73154620       3.65532106       2.12282323      -5.84129551
Hf      10.22123254       6.99525328       6.99090729      -1.23144059      -0.31498882      -2.28718835
Hf       3.39967962       1.79495911       4.45313370       0.98310572       0.90799250      -0.44444708
Hf       3.75044456       6.34546486       4.15882696       0.82682956      -1.49549192      -2.14135115
Hf       3.26532719       3.74275924       1.60877793       1.38577718       0.17993188      -0.36911650
Hf       2.12946594       8.29326954       0.15789955      -0.50055891      -4.40740782      -1.04225846
Hf       2.13416614       6.60845620       7.85635080       5.49965107       0.81969129       0.88580511
Hf       1.33410106      10.26772819       7.91381289      -2.84146537      -0.44712032       0.87543952
Hf       6.68570732       7.53936333       8.58293850      -0.54090978      -3.14495362       4.50578509
Hf       4.80090231       5.05101207       9.44061595      -3.81155583       1.89614948       1.34418739
Hf       6.17558388       4.20891363       2.95897782      -0.23506266       3.20575011       0.50977308
Hf       5.27409756      10.40834441       7.44807936      -1.08443914       3.11929224      -0.24312182
Hf       2.39520580       2.36578810       7.85715242       0.08556898       1.48905581      -3.67610111
Hf       9.02566929       8.21832876      10.27793854      -0.25899400      -5.87468115      -0.61364482
Hf       3.57128646       0.65364447      10.57074545      -0.38606192      -0.24852164       0.83386810
Hf       9.84472467       3.83353761       8.34622836      -0.03889837      -1.41795817       7.80370399
O        1.89130072       5.86328184       3.56263303       1.77054518       1.04003186       1.03080169
O       11.02131473       7.15695800      10.96531571      -1.45729057       2.58295643      -1.02538187
O        7.60553839       4.17476607       4.37044374      -1.08123432       0.03066455      -1.08541946
O        1.64913152       8.59552973       8.80512573       0.87127653      -0.23086803       0.38378565
O        3.60998983       7.02783759       9.03305926      -0.81048693      -0.60070298       1.20030023
O        6.86322962       1.20256813      10.45782017       2.06035413       7.54730256      -5.14043039
O        0.92394158       7.73264747       1.89325451       0.28158898       2.68024403       1.37853426
O        9.99451438       1.32477652       3.90388160       0.74233593      -1.46384237       0.15301623
O        4.28492805       5.29821326       2.64324815       0.31523891      -0.38813965      -0.23603736
O        2.59617692      10.85780928       3.68193251       1.48508222      -1.92017902      -0.54397573
O        9.56280657       4.43140976      10.23184321       0.80268496      -0.07149651       0.18501370
O        9.85681896       9.72677041       9.81699863       1.93906692       6.86750638       1.42530011
O        1.22865039       0.38064748       9.67853335      -0.01897377       1.37683140       0.22591771
O        4.53226153      10.23571402       9.67377006       1.03536067       1.03483523      -3.43149282
O        9.02222911       1.53743372       6.55677207      -1.83790670      -2.58203157       0.21450225
O        6.06850598       7.28731155       4.20568571      -0.80707937       1.22542214       0.83157547
O       10.51918350       3.77273809       3.89301046      -1.63375243      -0.39767315      -0.56029460
O        0.92946029       1.95721431       6.02000534      -2.18091129      -1.55346430       0.59300929
O        9.94202652       1.46317537       1.06560157       0.40960301       2.16117315      -2.07369318
O        2.68413734       6.94239277       5.82564067      -1.13324435       2.51371816       1.62583873
O        1.85309375       1.94677825       2.93370639       0.30371764      -0.54140086       4.41024059
O        6.86687396       8.70445879      10.64070601       1.42967063       2.04862330      -0.66747374
O        8.16033286       8.69006239       8.40907597       1.72271733       2.01624863      -0.62222391
O        8.16477081       7.11037783       0.72284750       1.22806659       1.28643281      -1.42711777
O        6.94520127       3.88839690       9.52445875      -1.39083627       2.72825523       0.88202535
O        5.99415922       8.31668070       7.02972562      -2.75638691       5.75292719      -3.52758695
O        3.96377875       8.10607603       1.13977361      -1.03666399       2.07836660      -3.19243766
O        4.66501261       2.01814978       9.19947673      -3.62159784      -0.22008154      -0.07225360
O        9.60812938       4.31882925       6.64695275      -0.52872225       1.90321554      -4.22940134
O        6.56432121       6.14650573       2.12465455      -1.29960879      -4.71091019       0.42051364
O        2.99313926       4.67463594       8.66297669      -0.69880750      -1.80338076      -1.40256317
O        4.57632610       4.42094526       0.24276945       0.49398045      -1.09284200      -1.17604984
O        5.05661453       4.98964296       4.95641943       2.17307931      -0.00744643       2.18182570
O        2.90905121       0.33691568       7.60916217       0.07531119       1.14283739       1.38622737
O        1.31346364       9.89130785       5.84603517       1.23626075       0.89720096      -0.23562952
O        3.00683978       2.92088380       5.98969416       0.78578312      -0.11237767       2.08427813
O        9.22003462       1.99339374       8.86397613      -0.06331242       0.19645127       2.64309274
O       10.52076264       0.20166233       8.05546976       6.86120633       0.80034741       1.82704353
O        9.56864528       6.29804674       2.39316948       0.59046771       4.83127340       1.84823029
O        8.30871159      10.28444070       5.46854997      -0.45683471      -1.45009215      -3.55819991
O        5.18634673       0.12861225       0.71535812      -6.82020794       1.56597159       0.89396660
O        5.46151921       5.96579916       7.76294332       3.51787481      -1.46371651      -2.29841745
O       11.02605369       9.69644868       3.83728535      -1.75960778      -3.69574097      -2.43860498
O       10.73802774       8.82177893       7.21839142      -1.33266891      -1.15725068      -0.43094989
O       11.05913483       6.63418425       5.03365800      -0.32643316       3.01320005       2.28515364
O        9.45442221      10.20362677       1.45521293      -1.28989724      -0.89818252       0.83734793
O        4.62036023       0.71718240       5.86621186       0.90410288      -2.58061178       0.07282743
O        8.16134985       7.08578540       6.25082245      -0.24882824      -1.27466629      -0.45081233
O        7.72070725       1.44050575       3.03863780      -0.51320180       1.48411731      -1.34522580
O        7.89316181       8.81217215       3.14533894       4.52578146      -1.08003431       2.81341318
O        1.85248495       4.82717895       1.10442745      -3.51214111       1.06947902      -2.18434357
O        5.73756229       6.63489245      10.31500102       2.52793013      -2.77509950      -0.85800193
O        4.59483756       2.94489231       3.03324349      -0.33683089      -2.86357914       1.88695712
O        3.69561270       8.23032185       3.22915331      -2.06307143      -0.38114807       5.99530153
O        6.71408870       3.20335106       6.85970136      -0.75120951       2.55117240       0.83322549
O        0.61928620       3.24966477       8.80367977       0.19738824      -0.91191019       0.20079314
O       10.51914229       4.40743779       1.39445506      -1.63970154      -3.60161871       0.19807892
O        7.03496353       0.20853569       7.60825647      -2.70954056      -0.86185645       1.56892998
O        8.51464038       6.20348498       8.92531047      -1.61245415       1.65661860       0.20622790
O        7.58136315       4.09342898       1.25801522       0.43210630      -2.96168846       2.79522689
O        2.46240129       2.15489164       0.75101062       1.80359223      -1.88277973      -4.36336859
O        6.26855451      10.09965060       2.40657210      -1.82603184      -0.36135865      -0.09034356
O        0.43224586       5.91465008       8.16224022      -3.64105878      -0.21155979      -0.54535080
O        2.15168571      10.09392797       0.43327351       2.12727899       1.92157086       1.71431123
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.46849995 stress="0.05878848320291256 -0.01233306064604385 -0.019408430191968012 -0.01233306064604385 0.04718768893422615 -0.0008384669533682413 -0.019408430191968012 -0.0008384669533682413 0.04620781342011704" free_energy=-2687.46849995 pbc="T T T" config_type=melt 
Hf       1.60031154       8.48593100       4.73627940      -0.80604495      -2.95771521      -1.68387508
Hf       8.31823351      10.86006141       3.30219006      -0.27807818       0.01204673      -0.47180702
Hf       9.29683356       2.86570495       2.44275309      -6.54410672      -2.81385200      -5.30852349
Hf       6.77115280      10.67740860      11.09087320      -4.00570382       2.48479023       0.45172963
Hf       3.83954482       9.63188598       2.21276114       1.21724697       1.63466884      -1.83650354
Hf       6.62865488       5.06372526       6.33581387       5.72434557       1.68897542      -4.48625118
Hf      10.12787626       8.44152432       2.12200455       3.12932614      -7.15370594       3.91266925
Hf       7.32941833       5.30715970      10.92722514      -0.43950223      -6.05327431       1.75449310
Hf       6.66263594       7.86448863       1.94394020       0.74973151      -1.87669770       2.09242791
Hf       6.40520329       2.17763358       8.56709048      -0.17536924       1.40660715      -1.78505619
Hf       7.15294845       8.41871563       5.26032495       3.70247208      -0.25565104      -2.10378227
Hf      10.33789668       0.71262437      10.20014971       5.41183882       4.97558089       1.65947508
Hf       0.04208601       5.36477107       2.87871771       2.24927197       5.60753236       1.90522102
Hf       9.14828499      10.69497894       7.24210447       0.38378791       1.84736843       1.90428578
Hf       0.72459359       0.39360058       3.92791155       1.26771494       1.68453929       2.45729106
Hf       0.36012413       4.16306210      10.94900895       3.71849024      -0.84650680      -0.58066140
Hf      10.12251583       2.65275674       5.80579354       1.29775178      -3.15484495      -2.60083961
Hf      10.15694952       7.04095086       7.03940760      -3.30087669      -2.96755760      -4.58003867
Hf       3.44863400       1.75243414       4.42110454      -0.22025419       3.35424003       1.61648975
Hf       3.78672274       6.36576050       4.22485618       2.81270041      -1.62003763       1.21881089
Hf       3.28522696       3.76113131       1.76620508      -1.72648935      -2.26139869      -3.08459035
Hf       2.11228436       8.25614542      11.04741942       0.52475962      -0.44024787       0.82692189
Hf       2.08459219       6.76735252       7.83983867       3.84518888      -1.27896360       3.76660636
Hf       1.29040414      10.19739064       7.89156801       1.89660413       3.31804507       0.45955288
Hf       6.75495134       7.50716023       8.44094440      -1.10852994      -1.25144458       1.37073929
Hf       4.75732479       5.04798042       9.40855913      -1.69362043       1.93422738       1.70757645
Hf       6.10327355       4.19774848       2.86108261       4.16819112      -1.84513060       2.19418110
Hf       5.38777114      10.49020077       7.43045360      -0.41871005      -3.50892367       4.83115022
Hf       2.35085655       2.48005682       7.93535589       3.56649933      -2.95583467      -4.18268241
Hf       9.00866243       8.18280055      10.31095293       5.38696770       2.30129664      -4.91795522
Hf       3.56499391       0.63690741      10.47646470      -4.49132955       1.26077964       1.15884532
Hf       9.82226698       3.89441821       8.45305068      -0.17632445      -2.73159028       0.60030078
O        1.98749916       6.08415185       4.07754819      -2.26787535      -0.86296094      -2.59248791
O       10.85829234       7.31110258      10.97059416      -1.22061318       2.39401363      -0.73496478
O        7.42494711       3.96596180       4.28816419      -0.22401846       0.10335067      -1.63321512
O        1.73169220       8.56168895       9.07533032      -0.26968843      -0.74597391       0.20049789
O        3.53960486       6.89299554       9.36860940      -2.50469078       0.78132493      -0.32795101
O        6.90837628       1.52398556      10.16880299       1.09868940      -5.88293182       4.53282606
O        0.94731653       7.74633477       1.97145709       1.29385792       1.39294342      -0.63200739
O       10.10671479       1.44372011       4.03734855       0.21530876      -1.69853241      -0.89281970
O        4.38816758       5.34991682       2.67325998      -2.07877987      -1.83171427      -0.52832835
O        2.86197954      10.97881885       4.06591820      -1.59508144      -0.53884157      -1.94494132
O        9.52614885       4.26557809      10.27483669       1.14874942       1.48931435      -0.07640989
O        9.91491683      10.15719866       9.80945660      -3.34380759      -5.85241017      -0.61617168
O        1.41888010       0.41701907       9.47747204       1.79477997      -0.03286416       4.50970525
O        4.38453324      10.40536341       9.41882758       2.65038299      -2.23723552      -2.64044183
O        8.92232080       1.56541979       6.90846169       1.95443321       0.98007591      -3.19174494
O        6.14058883       7.51138137       4.03081285      -1.61396508       0.41993024      -0.99093256
O       10.23685253       3.89910364       3.52427110       2.20404096       0.08704105       7.08757687
O        1.06100300       1.78399901       6.03540940      -3.59602795       0.57470123      -2.57978319
O        9.81335596       1.63182110       0.91289017       1.24026724      -0.17988141      -0.12455572
O        2.80450501       7.02936574       5.98054844      -0.97744566       2.64309408       3.26194866
O        1.78763223       2.43757871       2.98384771       1.86271151      -1.83247969       2.96790762
O        6.82383038       8.63510658      10.54080948       0.64394954       5.92408006       1.31094276
O        8.09152924       8.91765881       8.39856960       1.54786726       0.55626519      -0.65641366
O        8.06174810       6.98348311       0.12545375       0.27012451      -0.58626775       5.60571842
O        7.02528356       3.84349083       9.58559160      -1.49532008       1.67311710      -1.70290424
O        5.89025869       8.48189402       6.69060168      -1.40912511       2.18808054       2.82933165
O        4.08330415       8.07225592       1.07407162      -0.68504933       1.58247502       0.27784868
O        4.36125793       1.84072011       9.16594119       1.64809621       3.23174236      -2.39264842
O        9.64339468       4.37379528       6.42752015       0.12704613       0.43991432       2.50077179
O        6.60729792       6.00055485       2.29769536       0.81791862       2.67841017      -3.10124942
O        2.94497007       4.71945715       8.88595421      -1.81843410      -1.85669442      -2.50278751
O        4.79801172       4.22336246       0.12086362      -0.68452782       0.37426147       0.96627299
O        5.29304721       4.90318648       5.20108646      -5.27719055       1.36281845      -3.88123203
O        2.78351304       0.56951409       7.50461031      -1.40311576      -0.80509485       0.64130586
O        1.11151607       9.92816650       5.86972924       1.99187245       0.38736278      -2.38758453
O        3.15890106       3.02811821       5.95304510       0.67537958      -1.38606358       0.07177140
O        9.45564858       1.85483116       9.06066723      -1.28650486       3.34499456       0.26229562
O       11.09823340       0.40595189       7.95213605      -5.75099506      -1.48424559      -2.82303188
O        9.49806703       6.35237266       2.70257860       1.83787506       2.55972323      -1.66523901
O        8.63087355      10.48195408       5.34461571      -1.37520868      -1.42455668      -0.62044329
O        4.90708007       0.16059775       0.71567091       2.93947764      -1.54124534       0.79939379
O        5.67373723       5.93977677       7.69429165      -0.70603586       1.06030709       2.29701925
O        0.01479660       9.53297900       3.61109013       0.79690812       1.99222233      -0.16360803
O       10.76671224       8.78954184       7.14598667      -0.98064218       0.71412654       1.67400482
O       10.71043965       6.52719920       5.01204246       1.29795417       2.60504240       2.86370858
O        9.40593479       9.92409186       1.34568940      -2.97752453       2.92997441      -1.80359110
O        4.66166862       0.30028796       6.19268571      -0.11536333       2.91101982      -5.44991353
O        8.13599501       7.03000853       6.19002493      -1.00084172      -0.18343883       0.85310914
O        7.60969832       1.44294848       2.86855478       1.36096572      -0.67728107      -0.13270218
O        8.28458090       8.65721173       3.34433372       0.06576123       0.21393470      -0.87458996
O        1.61903705       4.85916801       1.30231737       1.66046319       0.59164476      -0.65575365
O        5.70432387       6.72237714      10.16837336       3.03122774      -3.09954988      -0.84802151
O        4.68269791       2.56653185       2.86299675      -1.63372354       0.67967929       1.37597958
O        3.70198568       8.25280832       3.66792109      -2.51024781       2.21724488       0.59168782
O        6.81877229       3.40286044       6.87265802      -0.21510467      -5.26531529       3.65480964
O        0.74381270       3.05227478       8.69017291      -4.88166108       2.98878174       1.63804372
O       10.54023156       4.35398070       1.32516028      -3.75615379      -1.83103479       1.03771337
O        7.14788937       0.20301199       7.81941129      -1.26343341       0.01569669       0.20067155
O        8.70769048       6.29705852       8.80706875      -1.28907369       1.85812170      -0.32882058
O        7.70788343       3.96388860       1.33346139      -0.48262071      -0.08901946       0.67162329
O        2.36999402       2.19994199       0.50001804       1.43438579       1.91695278      -1.08410705
O        6.41935477      10.04993171       2.44646596      -0.25313163      -1.00832664      -1.43514337
O        0.30200738       5.99397950       8.11530527       0.49035118      -0.64559733       0.34895299
O        2.55441313      10.33115660       0.75387311      -0.82577172      -3.82154745       0.71689992
96
Lattice="11.10755863 0.0 0.0 0.0 11.10755863 0.0 0.0 0.0 11.10755863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.0392618 stress="0.06940977756526755 0.010983950521767594 0.006214844063214532 0.010983950521767594 0.023640024862607207 -0.003725492253793846 0.006214844063214532 -0.003725492253793846 0.024297996035269574" free_energy=-2696.0392618 pbc="T T T" config_type=melt 
Hf       6.01181005      10.50539999       8.73663002       1.21125882      -3.17473754      -2.56130034
Hf       9.73449999       4.69740998       4.40363005       2.82254747       0.02833164       0.03085252
Hf       3.13228999       4.67431004       8.43217995       1.07304964      -1.14482525      -0.30478486
Hf      10.80493464       9.38512995       0.42549703       1.55042065      -0.09458471      -3.71587500
Hf       6.81225005       9.93563000       3.57195004       0.73571661      -0.48841569       0.20257976
Hf       7.51366005       6.77079997       3.02623002       0.05270495      -1.62106318      -0.27138941
Hf       3.76447003       7.50674004       3.96511996       1.69310332       2.75391799       6.06619704
Hf       8.29243998       2.24203005       7.16645998       0.39215892      -3.47577228       0.70881058
Hf       9.44500003       4.15889999       0.70456300       2.90182739       3.59569946       0.82083293
Hf       1.01718001       6.22632999      10.16529999      -2.33769581       1.09885447      -0.19850097
Hf       6.15429003       5.14986005       6.72648003      -3.91224268       1.52923488      -1.28676962
Hf       8.03664001       0.58997298       1.17487002      -4.21803025       2.30381698      -2.42450433
Hf       2.32351999      10.52729999       9.61158997       0.89868558      -0.04697147       1.31782195
Hf       4.49860001       7.52761003       1.12602998      -1.47417184      -1.29118479      -4.61049214
Hf       7.36583999       7.98006000       7.11450005       0.01149433       8.10756822      -3.35184442
Hf       6.05641001       4.58001997       0.94293498      -0.51287243       0.33259009       0.88819851
Hf       9.03641004       1.38301001       4.01389003       6.97487774       4.13269819       6.75738265
Hf       1.26013998      11.03424297       3.42549000       1.00165162      -1.18786822      -3.16784746
Hf       8.34432005       6.97530001       9.76241995       1.14673754      -0.33774581       3.48618121
Hf       0.49786099       1.76369004       9.39155001       5.28036770       2.31584631       1.32874784
Hf       5.92850003       2.30791998       9.94285002      -3.64586737       2.26233547       0.67868747
Hf       0.31623997       4.25459005       7.13897000      -1.81838802      -0.01486671      -1.19825766
Hf       4.71393003       3.61739995       4.18577995      -2.08297591       1.66396659       0.24870799
Hf       3.76293996       8.14009004       8.10730996      -0.89739527      -2.04085880      -0.45163886
Hf       1.36909002       5.40879002       2.43668002       3.32816720      -1.44642932       5.05415290
Hf       3.22740002       2.63621998       1.02302003      -2.36387897       3.21817074       1.59359162
Hf       4.02044005      10.71289996       1.66604005      -1.04628345      -2.31352496      -1.20492434
Hf       9.31200001      10.24790002       6.40848996      -1.37831596       0.10678976      -1.75087232
Hf      10.55630005       8.04997997       3.70044995      -0.38937348      -0.21197354       5.44907154
Hf       0.54024599       8.09280005       7.51934001      -0.02235904      -0.00383999       0.41428399
Hf       3.16079998       2.11365000       6.68446003       1.47893610      -0.28739376       0.91737588
Hf       3.90752005      10.14130000       5.76897005      -2.26711953      -0.11181676      -1.88547491
O        4.94985002       9.23602997       0.57579696      -1.36282137       0.64970131       1.39409282
O        5.24379001       9.09460998       7.07765005       0.03842420      -0.79423738      -0.47612774
O        2.66757995       8.95637997       2.77452997       1.56451508       1.66264400       0.56646546
O        0.82140496       6.70359002       4.05983001      -1.19358944       0.61037490      -3.42269051
O        1.38481999       2.45704995       7.21175005      -3.88383627       1.73609974       1.70875349
O        8.46586995       2.63016003       1.26229995      -0.68839935      -2.44910587      -0.72078033
O        1.34526997       2.87325995       0.18094135       0.67744315      -1.86542596      -0.75377437
O        4.69873000       9.86703005       3.83022999       1.59143558       0.26184632       2.48570097
O        9.94844001       5.63317003       9.73729998      -3.99996816       0.64715595       1.49409628
O        6.84115003       8.61565005       9.27997003       1.18182938      -0.21901698      -1.66829953
O       10.77630002       0.96812803       3.11448002       0.72240725       0.30655303       0.60843295
O        3.38795000       2.09109999       4.77312999       2.74408837       2.01542611      -0.98007502
O        2.17585000       7.05845997       8.42505001       0.88754694      -0.71210549      -1.93032617
O        2.15093996      10.86357666       5.02523003       1.57979105      -0.52939914       2.59642477
O        3.12426000       6.65433999       2.58290003      -2.67035909      -4.82118662      -5.13224945
O       10.34109999       0.72595604       5.86190999      -1.40819710      -0.22449874      -0.44194669
O        7.99309005       9.33752995       5.15745996      -0.59706358       1.15432672       2.48899444
O        0.09508037       9.06227998       2.23400995       0.17610049       0.66178247       1.00141251
O        7.48154999      10.32700005       7.26095998       0.07890606       0.38173123       3.07754531
O        0.88839198       4.45730999       9.28537996       3.54099774      -1.79620331      -3.14783471
O        1.99205000      10.31609998       0.62540598       1.45622638      -1.39343656      -0.89409639
O        6.85128001       1.73058996       8.47537003       0.37610820       0.79066007      -2.11074250
O        4.50336004       5.89564998       8.07582004       2.87743563       2.16890003      -0.89215552
O        6.44040997       0.34966894      10.28330003       1.32110268       1.71024098       3.81981424
O        0.19134136       6.19155001       7.58315005      -0.81366544      -0.54386618      -1.60733231
O        5.60598995       7.54566004       2.75854997       1.56194920       0.81500466       2.52678117
O        8.63587003       5.63782999       1.63610995      -3.31180494       1.66235396      -0.60645734
O        5.99308004       3.26125997       6.02475002      -0.14062278       2.35865451      -0.93373237
O        2.69767999       0.82112805       2.43524004       0.17437833       2.05811410       0.31408451
O        4.41831002       0.55368503       6.77479003       1.36088081      -1.35841700       0.66884202
O        6.53000998       4.75313005       3.01832000      -0.65085376       2.00244493      -0.12629109
O        2.69071999       1.05917003       8.72487001      -2.54189191      -0.16727361       0.82766091
O        6.71256004       6.72907998       5.73076005       0.82725817       0.14571700      -1.60856810
O        9.52140004      10.78640001       0.73269000       1.11160819      -1.12640551      -1.62659574
O        9.12925001       6.71300001       4.41565998      -1.05817326      -2.09674442      -1.89253580
O        4.26255995       4.56298997       0.32894135      -1.00184596      -1.46716537      -0.29385826
O        9.40861999       7.82399002       0.08434136      -0.23653663       1.76625401      -0.88487316
O        9.48604001       8.46514996       7.38082998      -1.53591687      -1.66224696       3.47737153
O        2.87650002       3.97028998       2.85752998      -0.04189582       0.28804476      -0.60839141
O        7.33813996       6.38304998       7.92553999       1.15218680      -5.10295598       4.24866851
O        6.24688997      10.97029997       1.96510995      -0.24601262       0.19840243      -0.06141641
O        2.73678004       6.81175998      10.63229996       2.32007444      -0.16728279       2.90464939
O        3.88721999       1.21068002       0.04644137       1.95776857      -2.14574803      -0.55780163
O        4.63621000       5.83820002       4.96542004       0.13314178      -3.36164100      -0.80563619
O        0.68476300       4.65246002       5.26086999      -3.47916234      -1.80192333       0.85957884
O        1.90520000       9.73869998       7.72540000       1.34281916      -2.12931161       0.73776625
O       10.27199997       4.35813005       2.51035001       1.90017836      -0.88616403       3.28759699
O        8.65842004       3.19251995       4.20382995      -1.00875347       1.83473301      -1.83809801
O        4.21548000       9.82572004       9.47181001      -0.49957509      -1.69836583      -2.50138510
O        8.37818000       8.87693004       3.13734004      -0.64671767      -4.82583987      -4.36780964
O        3.11408004       7.86770004       5.93213997       0.84966935       2.70890284       0.93593109
O        4.21399004       3.04478998       8.74803005       1.48441225       0.41066614       0.93714961
O        8.43204999       0.14578104       2.94907003      -4.17703002      -4.80291419      -2.04588526
O        3.30763002       4.11058000       6.49966002      -0.66127342       0.94727017       2.20006282
O        6.93852000       4.20890000      10.25580004       0.02861990      -2.67581703       0.89213972
O        5.35793995       2.71236996       1.71648003      -0.14462224       0.69728578       0.19137357
O        0.39925897       5.27189003       0.91055300      -0.00648732       2.10771986      -4.34068595
O       10.79920003       8.93878004       5.67126996       1.39610700      -0.38423472      -3.45747927
O        9.98660003       1.98000996       8.53936001      -2.88623392       0.73588864      -0.98898305
O        0.56681205       8.18924998       9.74506994      -1.83917926       1.81219065       0.12372025
O        0.50812404       0.06774133      10.25370005      -2.52513272       0.07839302      -1.89518105
O        9.02964998       3.72926995       6.42276995       2.85766314       4.78930230       0.45685196
O        6.03861003       6.71733996       0.21794896       0.92097396      -1.67310327       1.12185006
O        7.91027998       1.22582995       5.62224997      -1.12316131      -1.44869686       0.08728392
96
Lattice="11.11393915 0.0 0.0 0.0 11.11393915 0.0 0.0 0.0 11.11393915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.91972323 stress="0.03355509297917225 0.012512493759888972 -0.00013601778179186375 0.012512493759888972 0.018808950048811002 0.021262123387489142 -0.00013601778179186375 0.021262123387489142 0.015060550607679921" free_energy=-2699.91972323 pbc="T T T" config_type=melt 
Hf       6.23318998      10.11180004       8.79713995      -0.03141322      -2.24993980       0.26935414
Hf      10.30750006       4.75982996       4.36493003      -2.20064359      -0.35269190      -0.61601011
Hf       3.49628999       4.56656000       9.60239997      -0.85943940      -1.19880062      -2.17005577
Hf       9.96235001       9.31160998      11.08280000       2.36490447      -4.26954497      -0.68705609
Hf       6.68817998       9.45012000       2.88524995       0.27638138      -3.12823494      -0.51180387
Hf       7.36383001       6.34247001       4.06507995      -0.15693487      -0.09214341      -0.26416055
Hf       3.37117005       7.41701999       4.61606004       0.87019522      -5.05630881      -1.08178601
Hf       8.86799998       1.52156995       7.40321003      -0.52837045       2.36131787      -1.84871704
Hf       9.27763000       4.46346999       1.08352004       5.67801626      -4.07570475       2.70699667
Hf       0.75770703       6.63580998       9.90964004      -2.81996314      -1.74235939       0.16067079
Hf       6.61860005       5.48108004       7.00209997      -0.88507950       0.63935041      -3.09897820
Hf       8.26827004       1.28427002       0.78959103       1.30657973       1.58777687      -1.49129567
Hf       2.63417996       0.08786080       9.02800003      -1.31639712      -0.84228020       2.82216960
Hf       3.66868997       7.16610003       0.62676704       4.12465011       0.52492559       2.17293905
Hf       7.68956001       8.83085998       6.63517004       2.64122410      -2.29481352      -0.90991128
Hf       5.84651003       3.98289004       1.18691002      -0.06388102      -1.71129244      -3.74834123
Hf       8.59703003       1.42649999       3.79616997       3.32595677       1.19814282       4.63440371
Hf       1.60442004      11.03819999       4.32329999      -4.04643181      -2.38308647       4.18274640
Hf       7.38551998       6.59787000      10.27770003       0.11289524       0.13434854       2.04803676
Hf       0.65938101       2.33458005       9.62566000      -3.90990256      -0.34815027       2.31383558
Hf       5.91396997       1.73376995       9.37549001      -2.58866228       3.60637465       2.63545780
Hf      10.90310006       4.54948999       7.28515999       0.01876166      -0.09057716       1.50751526
Hf       4.50231999       4.09647005       3.83952000      -2.25852504       3.91699030       2.94880868
Hf       3.87026004       7.94897002       8.06026000      -0.24441175      -0.68653178       0.17865253
Hf       1.71951999       5.36764996       2.10827002       4.03476533      -4.69148064       5.17825578
Hf       2.64065005       1.88364998       1.69213002       0.24895747       1.77832175       0.85126786
Hf       4.22066999      10.08860002       1.34175998       2.30865663      -0.84105215       0.25733961
Hf      10.05940004      10.32180003       5.65525003      -4.93382967      -0.82770738       1.24607667
Hf      10.80139996       7.83289004       3.07612997       2.44673222      -1.48868098       3.35784291
Hf       0.73218098       8.42269000       7.27903999      -5.15875594       2.28789645       1.12546278
Hf       2.90255002       2.68366999       6.35465000       1.27174560       4.84677197       1.20121755
Hf       4.41307995      10.64469997       5.48489001       3.76132260      -0.78071939       0.22825100
O        4.69980002       8.26511002       2.37442997      -2.50722321       2.46114558      -3.65164605
O        5.82120003       9.65283002       6.57970004      -2.34111853       0.70514688       1.29235508
O        2.87029004       9.33185002       5.17858996       1.71233177       3.36581897      -1.55331352
O        1.41682997       7.18690999       3.52518001       2.14706481      -1.30452172       0.21795600
O        1.39550999       3.80387004       6.64359997       0.61382949      -1.45637344      -0.51332822
O        9.59133004       2.68446998       0.06496086      -0.40262139       0.03407985       0.94193478
O        1.46173995       2.68587000       0.47846086       0.60930577      -0.41880209      -1.60906066
O        5.80647995      10.92989999       4.04357003      -4.09936633      -1.34667177       0.95721243
O        7.64787996       4.85207999       0.52374505      -6.88472153       1.66005510      -1.72140533
O        7.28798005       8.50080999       8.53224999      -0.16227816      -1.29677894       1.12247067
O       10.76850003       0.37600501       4.24048003      -1.28198986       3.05781478      -2.17097419
O        4.65336998       2.64411004       4.89538001      -2.17463325      -3.52657738       3.59670231
O        2.98922997       6.64140996       9.41542995      -0.12115958       0.84620761       0.78982144
O        2.64068995       0.94811803       5.67042000       0.68264771      -3.79546950      -1.49999184
O        3.69670999       5.88734998       3.01544997      -3.05657102       0.86742296      -3.68364915
O       10.84360003       0.22875099       6.98935006      -0.84703852       0.97711403       1.00413666
O        8.08745003       9.48952002       4.82024000       0.78459853       1.04863272      -1.32540784
O       10.55180000       9.10975006       1.86447999      -1.13792261       3.17271567      -4.16944681
O        8.10360003      10.86160005       7.53962997      -0.03720128      -2.56625290      -0.27938048
O        0.88320296       4.62093995       9.48662996       2.05366708      -0.05754760      -0.80400131
O        3.01938998       8.96582999       0.49350802      -1.63386819      -2.83683060      -0.71033405
O        6.99018005       2.13030996       7.99769997       2.25855555       1.86148375      -1.00093392
O        5.05534004       6.78144004       7.01510005       0.05447706       0.73125017       2.41250168
O        7.09731998       0.31651999       9.93400002      -0.47527776      -0.55496236       0.61450471
O       11.02941720       6.66261003       7.77580996       1.34652746      -0.72322077       5.52872410
O        5.15433001       7.91037998       4.42373999       1.99393433       0.57022785       2.46097590
O        8.47630998       4.96267002       3.50556002       1.60156430      -2.36126785      -0.69346770
O        6.64915005       4.58764003       5.23416999      -0.86369500       1.57766832       2.40202959
O        2.06129996      11.07763847       2.58181997       3.16039958       1.69261075      -3.91396859
O        4.77550995       0.52147203       8.11800003      -0.64618437      -0.68606023       1.55259834
O        6.02579998       4.77088999       2.92784001       1.42538574       0.17482600      -2.59196494
O        1.92196995       1.72076998       8.30450004       1.04168972      -0.07516829      -1.09762031
O        7.97112999       6.73654995       6.23105999      -2.45761752       0.32089913      -0.40765320
O        9.34295995      10.93880003       0.14168705      -1.23059630       3.06223281      -0.22740997
O        9.45053999       6.86617005       3.80354996      -0.43546085       0.24537376       2.15766438
O        3.14147004       4.93723999       0.31287895      -0.44108215       1.79508606       3.38211889
O        8.43840000       8.07964005      10.90900000       1.73841847       0.91578846      -0.15951878
O        9.85744998       8.41169999       6.69516998      -0.38446432       3.65126197      -0.50197322
O        1.92767996       3.34820998       3.13693000       2.35306707      -1.49678829      -1.33178367
O        7.14192999       5.24366996       8.86608005      -0.00813944       0.13468301      -0.24511457
O        6.35806998       9.75434997       0.96142598      -2.50731087       1.79641242       1.93324420
O        1.25092998       6.66220003       1.02391999      -0.26661337       5.29125818      -6.71912630
O        3.51880006       0.08942087      11.01852732       0.05859481       2.79087265      -1.28164186
O        3.84683997       5.41873996       5.30938002      -0.63163541      -0.99713928      -0.72659077
O        0.13890901       5.66251999       5.75547998      -1.52264419       0.15210254      -3.66880620
O        2.54070995       9.74832999       7.70174000       0.55282175      -0.62500688       1.39729495
O       10.96219320       4.99014001       2.30669996      -1.12086443      -0.39592861       2.39075317
O        8.84994006       2.82692000       2.61321996       0.53224977      -0.41626121      -1.72815825
O        4.88124997       8.80507997       9.74654998      -0.77401613       0.65496471      -3.61817863
O        7.25357996       7.52805002       2.49272996       0.07028627       1.52622284       1.67546447
O        2.13712003       7.40444001       6.88005002       5.33971022      -2.08525604      -1.37656019
O        4.70178997       3.25991996      10.37320000       1.28874322       0.83183774      -0.38653376
O        7.70785000       0.50805595       2.53542005      -1.47039692      -3.57214466      -1.96989261
O        3.52136004       3.36885001       8.03099000       2.23544473       1.35023497       0.72423724
O        6.70391998       2.27913006       0.36630799      -0.51967303       1.35349447      -0.65030926
O        4.71131006       2.33299999       1.84054001      -2.83988659       1.90559898       1.02825447
O       10.01122911       5.66666004      11.00532818       2.15451870       3.12054304      -2.85925371
O        0.40888204       9.43282004       4.98235002       3.20457564      -3.30842413      -1.21032848
O       10.05800001       2.94960000       8.48028999       1.38286317      -1.62760306       0.25856108
O        0.47555501       8.80514999       9.74806003      -0.58219292      -3.32126883      -0.79691392
O        0.76303905       0.33446700      10.02509997       1.69723115       1.64937066      -0.91688208
O        9.78278998       3.36497002       5.96858998       0.85364042       2.10337283      -1.36794460
O        5.79220999       6.74524005       0.23376082      -3.05283208      -1.33791447      -0.83099224
O        7.95653005       1.57410999       5.59295996       1.18104931      -0.99570756       0.53075935
96
Lattice="11.11574127 0.0 0.0 0.0 11.11574127 0.0 0.0 0.0 11.11574127" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.29377912 stress="0.008356333413050887 0.010362066587708881 0.013234843658754755 0.010362066587708881 0.014136810190558487 -0.008123441985753885 0.013234843658754755 -0.008123441985753885 0.0029376744167255793" free_energy=-2698.29605312 pbc="T T T" config_type=melt 
Hf       6.22175995      10.18200000       8.84022998      -4.24716567      -6.91562377      -3.16076113
Hf      10.21330003       4.83325002       4.49699996      -0.14164072       2.33136456      -2.43669359
Hf       3.52145005       4.50511001       9.58406004      -1.99978099       0.91340299       1.02027503
Hf       9.84547004       9.14977003       0.03095878       2.08654240       0.44171950       1.10466908
Hf       6.72348005       9.36649997       2.90116001      -2.25440503       0.02942561      -0.39235263
Hf       7.38113999       6.32555996       4.24795000      -1.96569958      -3.17838687      -6.92270898
Hf       3.44333996       7.26402999       4.56994001      -0.46090748      -1.10507627      -1.51750174
Hf       8.84301003       1.39797998       7.37116995       1.27154809       1.36782397       1.76986921
Hf       9.05811996       4.38320000       1.08504997       6.45352711       1.22976538       3.95241517
Hf       0.70642703       6.64187995       9.89068999      -0.36111340      -1.18183419       3.88271154
Hf       6.52720996       5.63322002       6.97984005       1.48079074      -3.89278258       1.78046481
Hf       8.43721000       1.34428995       0.54566796      -1.80699691      -2.57386019      -1.24272580
Hf       2.55914999       0.21347103       8.93962005       2.68927178      -1.58981752       1.55893974
Hf       3.64252004       7.23015999       0.67413903      -2.08019455      -1.68249497      -1.60818345
Hf       7.77524004       8.82596004       6.73394996      -2.39952466      -2.91879626      -0.72370890
Hf       5.99464001       3.75989004       1.17111004      -2.91517600       1.44030768       1.07258797
Hf       8.59774998       1.30309001       3.76780000      -2.62168771       1.43920554      -4.19668537
Hf       1.61398996       0.03015878       4.47691004       3.31010729      -3.20073158      -0.49567910
Hf       7.43524997       6.51763997      10.34459995      -1.38299718       2.10476433      -4.29245649
Hf       0.36780598       2.14791003       9.78234997       2.84561618       3.70194497       0.14554467
Hf       6.05914999       1.90439003       9.22649999      -4.48244749       4.70511938       0.66045353
Hf      10.95629997       4.71940004       7.39090006       2.54063652      -0.53970507      -0.57215669
Hf       4.36205998       3.96073003       3.72398997       1.79238701       0.22899716       3.80806020
Hf       4.00228000       7.82162002       7.97286002      -2.29620890       1.09872292       1.77614344
Hf       1.80910001       5.41078003       2.12759001      -0.54519489       0.04176720      -1.40118977
Hf       2.67090999       1.85922000       1.75299997       0.18716212       5.35923433      -5.10912136
Hf       4.11565000      10.05540004       1.36704999     -10.53069012       3.74040270      -1.62889548
Hf      10.14260003      10.41470004       5.65571995       0.04732706      -1.14370376      -0.17900281
Hf      10.81030004       7.79825996       3.04873003       1.55085010      -2.65733833       0.61242409
Hf       0.71511399       8.32860998       7.28088001       3.41162169       0.99416638      -1.60509919
Hf       3.01308996       2.93077001       6.42496004      -0.33085461      -0.31073660       6.04875738
Hf       4.61037997      10.71470000       5.45040998      -1.87639156       0.30964773       0.82845805
O        4.16406006       8.41160000       2.06082998       4.33598997      -0.37174234       5.08440495
O        5.43134004       9.65829996       6.92485004       0.87690115      -1.29252329      -0.57750241
O        3.14552001       9.87229999       4.43476004      -1.91778881       0.02119143       1.10179391
O        1.43731003       6.93213996       3.71841998      -1.63815670       1.62053139      -1.09717081
O        1.50774004       4.08857006       6.53629997      -2.26983236       0.29981096      -0.93563066
O        9.92073995       3.12819002      11.09072018      -0.83907592      -2.34497568      -0.64250027
O        1.42249997       2.71932004       0.29704495       1.30779665      -0.96912289       1.78643200
O        5.21261004      11.06489998       3.79108003       2.64132253      -0.30635486      -1.91527143
O        7.50701998       5.01561999       0.39405503      -1.89106571      -1.16555658       0.80173777
O        7.12067005       8.18957996       8.66375003       1.55036454       0.30737753      -1.66997713
O       10.25719999       0.58500501       3.77810996       3.82182633      -1.03315818       1.14207657
O        4.45905004       2.61346995       5.34447997       1.82990509       0.46564632      -3.35633344
O        2.88340995       6.50335002       9.43997002       1.36235836       0.21080863      -0.86115717
O        2.68923996       0.93609103       5.82306999      -0.74387438      -0.96850913      -1.31459478
O        3.32628998       6.40749998       2.51216998       1.97589345       0.89648459       4.70060954
O        0.11995875       0.05096590       6.95943000      -1.58568671       0.81699425      -1.29693083
O        7.61866004       9.32907005       4.55633001       2.44216737       1.81025018       3.62769861
O       10.42560002       9.49002998       2.02783001      -0.19424028      -2.51962597      -0.88296993
O        7.91159005      10.58030001       7.35851001       0.13166196       3.20181102       2.84668211
O        1.45860001       4.23038001       9.04580006      -1.49467823       1.56077682       1.28751412
O        2.64773000       8.83908995       0.41023199       1.04498552       2.85331821      -1.63434652
O        7.22431000       2.15305995       7.70882004      -0.64429507       0.76636172       0.43745700
O        4.86959005       6.23316003       7.28246000      -3.44327631       2.21444300       1.38135675
O        6.81952005       0.31995405       9.95487005       3.13208814       3.18112911       3.02659589
O        0.00635876       6.75925995       8.09625998       0.47256315      -1.02330469      -3.64524950
O        5.32185999       8.09366001       4.58113000      -1.93086971      -0.69708858      -0.18494263
O        8.40045002       4.52247002       3.61462997       1.70967710       1.26523098       0.32484765
O        6.14213000       4.86720005       5.29209004       1.13568939      -0.12542365       1.19993258
O        2.27355003       0.18975871       2.37700001      -1.06637036      -1.72865694       3.37172504
O        4.81601996       0.66384796       8.33656997       0.68722190      -0.15786434      -0.31643355
O        6.01916000       4.72564998       3.10220997      -0.54852691      -0.17564076      -4.62603959
O        2.01750004       1.99694003       8.28003997       0.56252032      -0.66436755      -0.39405437
O        7.43244003       6.96602997       5.96077001       2.03264747       2.43632830       3.52051412
O        9.18654001      10.90879996      10.64704226       0.77510755       0.87916561       0.29264267
O        9.35426999       6.99350997       4.02219997       0.93628606       0.04846922       0.79437983
O        3.38480002       5.19301999       0.82543205      -2.00179578      -4.39136230      -3.05834325
O        8.41495995       7.88681996       0.14015872      -0.37501490       1.23471767       0.88773296
O        9.73001995       8.95553001       6.89019004       1.17732316      -1.40190399      -0.52987359
O        2.41806000       3.35305002       3.05305005      -2.54847874       0.74941722       0.33290070
O        7.49212000       5.10191004       8.60087006      -0.20287383       1.19719388       1.71199047
O        5.76241006      10.39289995       1.04497005       7.41730039      -0.24945115      -0.29050477
O        1.35220002       6.85651002       0.62694003      -0.77887390      -2.87664521       2.72627916
O        3.55290004       0.37095996      10.63459997      -0.12613552       0.76339690       1.37896657
O        3.53333000       5.30646002       4.80497002      -0.83749398       1.35004898       0.80379739
O        0.05063709       6.03168000       5.63917006      -1.97801459      -1.46000370       2.23304711
O        2.47859999       9.36524000       8.14449996      -1.86818662       0.19207785      -0.92314724
O       10.71059996       5.55163004       2.47280002       0.13550407      -1.29934327      -1.30768891
O        8.46627999       2.70235998       1.95125000      -0.03290496      -0.52423104       2.65275285
O        4.83519005       8.88099996       9.37244000      -0.02651051       0.59819243       0.57875508
O        7.30530996       7.58234002       2.75563005      -0.77583499      -0.01550662      -1.74025589
O        2.41080998       7.29892997       6.66700997       0.12389065       1.45487398      -1.29504324
O        5.07529996       3.62071996      10.64559999      -2.24067213       0.32630584      -2.40506640
O        7.91397005       0.08379590       2.29113002       1.10236098       1.63200364       0.64303164
O        4.46130998       3.61436998       8.11125000      -1.29030452      -0.49727370      -0.63791982
O        6.80685000       2.36686000       0.08181386       2.98965096      -1.96974017       0.01272062
O        4.47911996       2.65326997       2.21233997       2.27640419      -1.28626092      -2.45728331
O        9.80261997       6.33121999       9.92891002      -0.25445864      -2.49799170       2.28784181
O        0.84109102       9.21315999       5.30070996      -2.86669508       2.43575133      -1.46981298
O       10.04890000       2.65498002       8.45306004      -0.24068833      -0.54957244      -1.34654690
O        0.29552499       8.51914001      10.13229996      -1.26070283       1.37109847      -1.43540330
O        0.97463898       0.39622704       9.95282998      -2.07963230      -1.33745531       0.40745183
O        9.64836005       3.69100001       5.93082999       0.91777657      -0.59538191       1.67875208
O        5.34549995       6.58263004       0.18480698       5.43191441      -0.56294512      -2.91446374
O        8.50114996       0.78770300       5.57025001       0.68759962       0.31088212      -0.43881444
96
Lattice="11.12815136 0.0 0.0 0.0 11.12815136 0.0 0.0 0.0 11.12815136" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.816702 stress="-0.031861374069052956 0.005726379583181595 -0.006598233960449013 0.005726379583181595 0.024803630126719177 0.004606402168267116 -0.006598233960449013 0.004606402168267116 0.011403116493409764" free_energy=-2698.816702 pbc="T T T" config_type=melt 
Hf       6.03564000      10.10229994       9.18419997       0.48036206      -0.66092360       1.66016627
Hf       9.94852002       5.08838004       4.95047999       1.16883665       3.27587111      -2.03711202
Hf       3.01666000       4.59445003       9.90642000       1.19421174       3.98522412      -4.01822296
Hf       9.52465998       9.08244004      10.99418533       2.10369743      -1.19608785       2.95963841
Hf       6.29757999       9.51846004       2.05055997       0.13603881      -2.01305085       3.02993295
Hf       6.72416999       6.13263997       3.92103996       1.62652941       4.85947273      -0.87501473
Hf       3.42736001       7.26114002       4.30430997       3.28180931       0.56673597       1.40273331
Hf       8.91556996       2.13309001       6.88821997       1.86355960      -1.78190215      -0.44167038
Hf       9.47528003       4.04458003       1.79301003       1.60985900      -0.81598924       3.45313381
Hf       0.26248405       6.29599000      10.81070003       1.38806984       1.17096947      -3.91849496
Hf       6.01753004       5.59585000       6.96476997       1.19283636       2.82505551      -0.21142050
Hf       7.95651995       0.66060201       0.34755398      -2.62420350       0.75315290      -2.73614324
Hf       3.00943004       0.32413100       9.14906005      -5.29652666       0.19511372       2.65389162
Hf       3.99117002       7.72098995       0.19817602      -2.19758198      -3.91470751       1.29873169
Hf       8.43413998       8.65506995       6.97962995      -6.18050352       0.61453212      -1.12061662
Hf       6.38583001       3.29377000       1.10224996      -1.25422268       1.98096258       2.01492940
Hf       8.77955001       1.05747996       3.15674996       1.30041235      -1.17118735      -1.10761090
Hf       2.14387998      11.07629996       4.62260002      -2.28830361      -1.85476946       2.29541926
Hf       7.28909004       6.76844000      10.20930001       5.22209048      -1.34908196      -3.87329298
Hf      11.02559999       2.02999003      10.19379995       2.45586271      -1.61236002       0.52120608
Hf       5.90737002       2.73126999       8.91217999      -0.07582972       1.01256349       0.57983534
Hf       0.34608996       4.56079995       7.66685005       1.69639051      -0.58195788      -1.98384375
Hf       4.68341003       3.65537004       3.98764996       0.49942547       1.34897129      -2.74981212
Hf       3.42606001       8.33870996       8.19736998      -0.37103824      -5.04653346      -1.94726137
Hf       1.71899002       5.17388998       2.38503002       7.27343549       0.29928291       1.79060678
Hf       3.13083005       2.75248002       0.99524900      -0.91292020      -1.50086379       1.16761355
Hf       3.25827999      10.48720000       1.58050997       3.60314246      -2.73015986      -3.48084361
Hf      10.06620000      10.00339995       4.96909004      -2.25473766       0.25850444       2.65482268
Hf      11.10030005       7.52339004       3.14920997      -4.77231767       1.77719899      -1.55423667
Hf       0.79299696       7.90709003       6.48787994      -0.60836254      -0.57009312       2.39089987
Hf       3.52691000       3.14031001       6.60428998      -4.08161759       1.01849767      -0.37737704
Hf       4.84878003      10.87710004       5.72837004      -0.80987155       1.60829758      -3.53053130
O        4.49193995       8.70067000       1.90012995      -0.46508691       1.18145713       0.65204138
O        4.56603997       9.78041004       7.29301995       1.76447660       0.79706449       1.99137349
O        3.27963001       9.33973002       5.00073995      -0.23223034       3.37008304      -1.60355744
O        1.76262996       7.15957995       3.30937000       1.86999915      -1.76461260      -1.50082081
O        1.47920996       3.40258996       6.37347999      -0.22841056       1.69315018       1.51526186
O        9.54197004       2.09619997       1.26975000       0.69297910       0.42742374      -0.22429217
O        1.27959997       2.72957996       0.43197603      -2.15844254      -1.45572624      -0.54632755
O        5.28574003      10.72729999       3.89554003       0.97760685      -0.73681648      -0.47356177
O        7.99996002       4.52459996       0.88514295      -2.28063883       0.35173579      -2.04247517
O        7.52480999       8.46710001       8.91534995      -1.51538508       0.78629649       0.12408223
O       10.11559998      10.69424538       3.22497999      -0.02647753       2.43140038      -0.40144837
O        4.83283996       2.25954999       5.25005004       1.48758097      -0.19026236       0.35683708
O        3.55630000       6.38950998       9.23463999      -0.93383980      -0.72231054       1.91709137
O        3.11083999       0.99245305       5.88286005       0.48237641      -1.79389503       1.17839725
O        3.84295005       6.15436001       2.34406997      -1.03801959       0.09583982       2.51861645
O        0.63378205      10.77020002       5.92089996       0.76037884       0.78288130      -1.55572788
O        8.29668005       9.07309005       4.88768995       1.36198065       0.89106505       0.45205401
O       10.60979996       8.72679000       1.68155002      -0.79768465      -1.05339184      -2.98829167
O        8.89055999      10.61719995       6.63094001       0.39707665       2.90078485       1.13530679
O        0.64843004       4.64336003       9.74981998       0.01094074      -2.14887092      -1.12309184
O        2.68942002       9.03126000       0.45061902      -1.87003587       5.21423913       1.03873809
O        7.23927999       2.30501995       7.57646998      -0.94839356      -0.00989347      -0.65413007
O        4.83957004       7.06007001       7.42297005       1.96173642       0.71935779       0.22418546
O        7.39751996       0.16377200       9.45416002       1.19988456       0.02120952       0.85317524
O        0.49549797       7.08911004       8.86252996      -0.11075870      -0.31949260      -0.34023414
O        5.24246999       7.09563002       4.85060004       0.83094858      -0.92541840      -0.79096552
O        8.95319001       4.04981004       3.78035999       0.62949386      -1.49457176      -3.94509561
O        6.92129996       4.81708995       5.24964999      -0.82616548      -0.87454871       3.24032490
O        2.58406002       0.61895101       2.77300000      -2.56131045       0.35131047       2.52116185
O        4.75823004       1.07287998       8.87908999       2.51358506      -0.18781417      -1.58809582
O        6.49475002       4.48780005       2.94876003      -3.71384667      -1.48378975      -2.26906293
O        2.73433001       3.26598000       8.52735995       1.07773450      -0.03327914      -0.21011650
O        7.98836003       6.95195001       6.28493997      -1.91125310      -2.50179714       0.06345796
O        9.71832998      11.12389996      11.06960004       1.67411624      -1.03614305      -2.07813593
O        9.49567003       6.69453995       3.79186995      -0.46033496      -0.70268569       0.57353104
O        2.67820996       4.73455000       0.60641704       0.68154809      -1.90262262       1.68797681
O        7.77720002       8.86309995       0.28208495      -0.73042117      -1.33482041      -0.58303282
O       10.12150001       8.20480002       6.86268999       2.75488159       0.70601715       0.49829921
O        2.68384003       3.57166998       3.26266003       0.23011511       0.75895665      -1.57147319
O        6.99435004       5.19370999       8.80729004      -0.35554193       1.16748047       0.45892819
O        5.74435997      10.60870005       0.37551602      -0.05670081       0.19182863      -1.77691479
O        1.96861004       7.10740004      11.10914837      -0.58558934      -2.87879338       1.24914268
O        3.12511997       0.67653496       0.15762904       0.26644630       1.04345068      -1.97099620
O        4.11680996       4.88050005       5.52975001      -1.33524053      -1.48883719      -1.32685685
O        0.30748596       6.01602997       6.35785996      -0.23337476      -0.73109195      -0.54007874
O        2.02770998       9.84486997       8.82818003       1.78576659      -1.09776585      -1.58350500
O        0.51994596       5.01411999       3.79505004      -3.09278046       0.13020605       3.32581087
O        7.36657001       2.08319995       2.30362003      -1.82197744      -0.33978395      -2.20061215
O        4.42938004       8.93734998       9.72592995       1.93727780       0.52787724       1.67298092
O        6.89266000       7.94132000       2.89298996       0.27574756      -0.92009450      -0.75053817
O        2.61288004       7.48083999       6.36723999       1.91301554      -0.57962010      -0.25692838
O        4.83613000       3.58781003      10.50009997      -2.47816638       0.32496685       1.82147595
O        7.89027005      10.55669998       1.80209995       2.51742999       3.67770425       2.81401071
O        5.01628998       4.00505996       7.54155997       0.60539076      -2.03327627       2.40526727
O        6.80260999       2.25095995      10.60369995       2.17553679      -0.15822849       1.79871845
O        4.52256996       2.40449995       2.23770999       3.92157535       0.82466497      -0.51672896
O        0.04114868       5.10602005       1.47317995      -2.70469063       0.90920988      -3.07897901
O        0.50202296       8.71421997       4.65785000      -0.82837988      -0.97311951      -0.63889019
O        9.73544997       2.26163997       8.75927997       0.93272596       0.75452539      -0.24987868
O        9.43765998       6.57674001      10.81010000      -1.94665777       2.44167070      -0.24057312
O        1.33971002       1.34719003       9.04683997      -1.67320589      -0.14561746       1.69796621
O        9.82668001       4.01795003       6.53023002      -0.39028717      -2.58234494       3.49005034
O        5.91389001       6.54028998       0.12304864      -3.92059005       0.72172316       2.11533642
O        8.91934997       1.72887004       4.86013998       0.17303369      -0.34498323       2.31976115
96
Lattice="11.1500368 0.0 0.0 0.0 11.1500368 0.0 0.0 0.0 11.1500368" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.12352994 stress="0.05396741133747544 0.0024354859940794865 -0.00350741867472393 0.0024354859940794865 0.027617266739235147 -0.013502381434824644 -0.00350741867472393 -0.013502381434824644 0.0235859739677959" free_energy=-2697.12352994 pbc="T T T" config_type=melt 
Hf       5.79152000      10.07950002       9.37075998      -0.87448011       0.65020696       2.12377616
Hf       9.98113997       4.73529999       4.87714997      -0.12948491       0.57946080       3.68057715
Hf       3.10583004       4.48532999       9.78336999      -3.73980152      -4.35428668       2.23236290
Hf       9.35172999       9.28586995      10.33919999       2.00293407       2.12639084       3.44030025
Hf       6.33276999       9.67760999       2.03914995      -0.17473405       0.26856820       0.24577679
Hf       7.47541997       6.62788003       3.74887006      -3.37979684      -0.22417050       0.04243100
Hf       4.19351000       8.05979998       5.24683000       3.88817543       0.23133367      -4.08772724
Hf       8.52111000       1.59261997       7.31233998      -3.41370116       1.47538344      -0.62605290
Hf      10.18800003       4.28960001       1.68764002       2.96188644      -1.24331387      -0.30941582
Hf       0.18431501       6.37629996       9.96814996       0.60150880       1.14946751       0.71148818
Hf       6.46120002       5.45458997       7.15329005      -2.64704983       2.26303368      -5.24070153
Hf       7.81043999       0.87043900      11.09960005       1.10919027       2.77612261       6.28242381
Hf       2.83492997       0.42628096       8.87042003       0.31479936      -0.93972043       1.07016360
Hf       3.31462005       7.27096999       0.47737801       2.54878267      -0.54194934      -0.11243587
Hf       7.81560001       8.66972003       6.89500001       1.91092699       2.10014861      -4.14116599
Hf       6.59243004       4.39749000       0.84729799      -2.67453407      -2.36795536       1.00911969
Hf       8.92265003       1.65697999       2.98676995      -1.48292283      -8.96125706      -1.17000826
Hf       1.88055997      10.94209999       5.05222997      -2.02145357      -0.02230121       2.00574922
Hf       6.71544996       6.68670996      10.16499996      -2.18199538       1.35457000       1.26272969
Hf       0.15453104       1.50349995      10.60350002       1.05308790      -1.51002607       0.06784392
Hf       5.56216999       2.75344996       9.27552004       0.02532060       0.40909896       0.59080286
Hf       0.02466600       3.69298997       8.07436003      -1.44981162       0.67012407      -2.48131408
Hf       5.65557998       3.45739995       4.01727999      -1.54397796       0.16706491       0.90274578
Hf       3.68735999       7.94002996       8.20106001      -1.42073466      -1.40135131       0.44565134
Hf       2.49461000       5.33274995       3.17343004      -2.32250618       0.45506596       0.14104837
Hf       3.00178001       2.98706999       1.31750998      -0.07769799      -2.09701592      -2.29082028
Hf       2.68400999      10.63680005       1.30081001       1.43212366       1.62194611      -3.42043566
Hf       9.73440995      10.55570003       5.42148005       0.56046411      -1.38510957       0.92076293
Hf      10.88149998       7.10201003       2.27720000      -0.34199238       6.80281472       1.46560164
Hf       0.26066099       7.33505996       6.45875995       1.21223704       7.22907189      -3.26739135
Hf       3.25512000       2.73721997       6.69701995       0.82245841      -0.59842434      -2.63718960
Hf       5.57647002      11.04180005       5.18596998       1.02271790       4.29353229      -3.45808191
O        4.00058002       8.92863002       1.57545995      -0.24919719       0.36936472      -0.70325288
O        6.18113005      10.18430000       6.62339002       1.18367927      -3.48541919       4.93899656
O        3.28447002       9.69430996       5.49195999       1.21551117       1.41907903      -0.59473151
O        1.61107997       7.09558003       2.03770000       2.97659970      -1.78409029       0.73449383
O        1.41791004       3.31480002       6.85821002       0.22582830       0.04485003       0.06235767
O        9.85780005       2.80609999       0.61787204      -0.22939097      -0.97230894       1.33441895
O        1.35018003       1.85971999       1.02115995       0.04855217      -1.53583970      -1.32679854
O        5.68405996      11.11620001       3.12598005      -0.21831588      -1.25688017       1.09421952
O        7.82426002       5.56852005       0.05035357       3.26247136      -0.46469297       1.08199952
O        6.62332000       7.51029996       8.38564999       0.17102872       2.00078152      -4.26194938
O       10.67740001       0.75153199       4.08251997      -2.80477644      -0.38327704      -0.11468983
O        5.66402000       1.95856005       5.34997999       0.51403591      -2.04848442      -0.65857913
O        3.64306000       6.05474004       9.30426997       2.51689074       4.65814912      -2.82092742
O        2.87101004       0.76870405       6.72881997       0.09321802       0.87528110      -0.32805780
O        3.41295000       6.77088995       4.19073999      -1.66817612      -2.58962128      -2.16706241
O        0.58817503      10.18030004       6.26610995      -0.37038268       1.98112548      -2.61739438
O        8.15702005       9.54191003       5.07463998      -0.43404011      -1.08204024      -1.10141358
O       10.30509995       8.86836998       1.53876997       0.09563189      -3.71970437      -0.71457051
O        8.63067996      10.51990005       7.38623997       0.59494390       1.34119044       1.15336117
O        0.74623494       3.44043004       9.83052996       0.43432851      -0.40134366       1.37207867
O        1.78036997      10.55529997      10.63903184       2.25051239      -1.27797576       3.02194134
O        6.85509001       2.61549000       7.94944996       4.52129707      -1.40742373      -2.92937358
O        4.73939004       6.84412997       6.56608998       0.18540533       0.02656915       4.10938042
O        7.81392996      10.67589999       9.96697999      -0.40538258      -2.93971904      -7.37367318
O        1.17700000       5.64032996       8.58532005      -0.01614747      -2.57632327      -2.28443820
O        6.09348998       8.55874004       4.35166000      -3.92788934      -0.88289581       0.72676727
O        9.29210996       3.18027995       3.70732000       2.45472389       7.98894154       1.79835458
O        5.99669997       5.00772995       5.13901004       0.33912767      -1.89486385       0.11184723
O        2.00600000      10.71260079       3.11325005       0.13069889       0.47461123       0.20666551
O        5.05470004       1.02908005       8.89363998       2.08518931      -6.37473673       0.71435743
O        6.59316004       5.15438003       2.70248002       0.00885859       0.26205980       0.56021962
O        3.30539998       2.33737998       9.16393003      -1.99475618       2.83513772      -0.78507091
O        7.83032999       6.51792996       5.79904996       0.15493580       0.50288677       2.09048429
O        9.99806997      11.07720710      10.98126282      -0.58918363       1.89087691      -0.40233061
O        9.22102000       5.88245000       3.03368997       2.21485008      -1.40426418       0.43459027
O        2.68877997       5.12453004       0.54763004       1.56275696      -1.89469630      -0.60947332
O        7.63356005       8.42032002      10.48842885      -0.19335088      -1.13468869       0.52527169
O        9.85499002       8.67325995       6.38689004      -0.68289291      -3.10347123       2.85086322
O        1.19089005       3.94655999       2.04643003      -1.03191132       1.52298156       2.00522397
O        7.05845999       5.16094996       8.83000995       0.16725457      -1.33995234       2.61788549
O        6.01047004      10.60749998       0.19971199      -0.78199615      -0.63958046      -0.16202828
O        1.74751003       7.12400002      10.64020003       0.32767746       1.97321770      -0.71780343
O        3.78722005       1.02621995       0.44370100      -1.77318451      -0.21414432       3.22345308
O        3.74673003       3.01738003       4.77828003      -2.20619056       0.98955629       1.57579171
O       10.48450002       5.77010000       6.57642004      -1.42011727      -2.56126689       0.89596422
O        4.02031001       9.91069003       8.24708001       0.65130804      -0.20795438       0.85049046
O        0.53287096       5.26559997       4.33585995       1.84717880      -0.96962562      -1.77267120
O        7.16767003       2.84646000       1.94278999       1.00857721      -1.54258840       3.19751316
O        4.53757003       8.28219002      10.01410004       1.00904133       0.72678947       1.03233593
O        7.39268001       7.82209000       2.35713997      -0.64444281       2.94949456      -1.92705947
O        1.92389001       8.23786004       7.44930000       1.04688815      -2.23251980       0.13717197
O        4.73656997       3.30227005      11.12509997      -0.50692450       2.47422007      -0.41605639
O        8.03432995       0.16308702       1.84854999      -0.31448515      -0.55508278      -0.05782536
O        4.63430005       3.74619003       7.59518998       1.22702595       2.83319644       1.95575719
O        7.44193998       2.68371005      10.68160000      -3.04960833       1.20001458      -2.02564832
O        4.05377997       3.99731997       2.73502999      -0.89799842       0.88463192      -1.24685205
O       10.98100001       5.71851001       0.57927998      -2.73251453      -0.83688657       3.13692561
O        0.24819201       7.92478005       4.51205005      -0.22722514      -1.96548533      -0.05531977
O        9.61607004       2.23084997       8.67528000       3.05009317      -0.11117906       2.37236342
O       10.74500001       8.13556002       9.73172001      -1.79720423       0.64904613      -1.90687790
O        0.99168595       0.59536803       9.01276998      -2.38230423       3.18612201      -1.48277604
O        9.68488996       3.47462999       6.61008000      -0.87493722      -1.06258481      -2.17619002
O        5.23356001       6.00783005       0.26442602       0.55740782       0.79015742       0.04591620
O        7.88264005       0.84739198       5.43458001       2.70146004       1.02675534      -1.62718056
96
Lattice="11.16065141 0.0 0.0 0.0 11.16065141 0.0 0.0 0.0 11.16065141" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.34527131 stress="0.01920101072542127 -0.0032425615144764447 0.003279793732963202 -0.0032425615144764447 0.016758082106199713 -0.004892236610022565 0.003279793732963202 -0.004892236610022565 0.02583124731238121" free_energy=-2695.34527131 pbc="T T T" config_type=melt 
Hf       5.85805003      10.01720004       9.57621000       1.92269719      -1.19993181      -1.35694718
Hf      10.55150004       4.52534002       5.41797003      -0.72852333      -3.95350976      -5.10606065
Hf       2.89907005       4.33293999       9.50986004      -0.55202944      -0.65881545       1.85629582
Hf       9.61014006       9.08317003      10.41550003       1.04953030       1.48551526       0.53301697
Hf       6.23042997      10.02370000       1.93738998       0.18763759       0.22438865       1.20233594
Hf       7.33241003       6.92399001       3.56829005      -1.62577852      -0.65188082      -1.74159397
Hf       4.45441999       7.64446999       5.27016004      -0.02124526       6.52310338       2.91356351
Hf       8.19102004       1.28861004       7.41328000       2.65916884       4.92717049       0.10474490
Hf      10.39280004       4.28967996       1.63642995       2.88431736       0.18276322      -1.84555436
Hf       0.34619604       6.75954998       9.61905998       6.49875275      -4.78959601       5.45298961
Hf       6.08829003       5.36661006       7.27488000      -0.77162438      -1.30800383       1.23362244
Hf       8.21795995       1.02190005       0.04738701      -2.37371952       0.99028369      -3.25807157
Hf       2.97408001       0.52393299       8.80990003      -1.00742075      -1.65425049       1.64860359
Hf       3.55740998       6.79078005       0.49794295      -2.00707110       1.78405935       1.01028208
Hf       7.73777996       8.67355995       6.64670999      -1.31868936       2.39831665       5.14109599
Hf       6.33150998       4.56947995       1.06010005      -1.20359204      -0.77421399       2.15194695
Hf       8.86882001       1.56178004       2.85688000      11.24023721       0.00583420      -1.95076171
Hf       2.23062002      10.96610005       5.10563999       1.23721706      -2.47592660      -5.88889120
Hf       6.42304004       6.74625005      10.12250000       0.53723652       0.99590930      -0.58286345
Hf       0.12052600       1.55011002      10.32609997      -0.31026398       2.04676903       6.35932877
Hf       5.60470001       2.77238996       9.16830002      -0.69858365      -1.66222084       1.51697286
Hf      10.92590005       3.36650001       8.02081999       1.23968285      -1.94913860       1.36500257
Hf       5.64162000       2.99876000       4.14997004       0.14841744       1.39887917      -1.07487870
Hf       3.30398005       7.66028999       8.56739002       1.16168034       2.26372889       0.69189484
Hf       2.30557005       5.51699995       3.63349002      -0.03235882      -1.38162563      -0.87702719
Hf       2.67003998       3.04217003       1.27402999       0.14646048      -0.33673477       1.06549643
Hf       2.79593001      10.64609996       1.54431998      -0.05957135       1.49252519       4.32099277
Hf       9.68120003      10.53530002       5.40143999       3.47302097       3.34073736       0.79299388
Hf      10.98930003       7.50528004       2.28785999       1.45621268      -1.68403743      -3.03371413
Hf       0.22907505       7.86348996       5.99242004       6.64012898      -2.95449309      -0.03270095
Hf       3.06269000       3.06035999       6.45823996      -0.20157513      -1.96992059      -0.38591924
Hf       5.94320000      11.05629999       4.84742001      -5.02894993       0.87897946      -1.43989896
O        4.49087995       9.66718996       1.26152001      -2.48204862      -0.86513596       1.20560308
O        6.00398995       9.18868997       7.48027996       2.90488648       1.78752912      -0.09747172
O        4.37998001       9.78854006       4.84182998      -1.30915016      -0.43510133       1.74311188
O        2.32920005       7.15073003       2.35683996      -0.65292316      -0.87350810      -1.66327669
O        1.10632000       2.88004996       6.50860005       0.04594185       2.39726586      -0.11082497
O        9.73429996       2.47786004       0.55482399      -2.81920059      -0.43099190       2.34176677
O        1.19076997       1.91868997       0.89202901      -0.24967338      -0.28787037       0.22458684
O        5.42598003       0.49674798       2.94680003       1.98216185      -2.73266747       1.44288259
O        7.66668002       5.85447003       0.13082404      -1.33015525      -0.97054327       0.42800648
O        7.16863004       6.74206001       8.32516995       0.35573410      -0.85632919      -0.99761761
O       10.14819997       0.73146496       4.01355998      -0.50828057      -3.20289306       2.61197740
O        4.87063004       1.53181001       5.42959999       0.84675094       2.20021629      -1.36601478
O        4.25342001       6.10070001       9.47865999      -0.93016729       0.76688928       2.59754726
O        2.72161000       0.94386399       6.53919999       0.57011189       0.19460467       1.88352167
O        3.18970000       6.52299997       4.88778999      -0.59217270       1.33877361       1.37340767
O        0.95442799       9.63597004       5.89299995       0.25712750       1.58567303      -0.01268010
O        7.77241001      10.02929997       5.07949002       1.42788721      -5.15378725      -0.53703393
O       10.36899995       8.77859005       1.00045006       0.07502985      -0.30092593      -0.02124301
O        9.98771003       0.38844859       7.07686995      -1.23469717      -2.07131409      -2.74547842
O        0.65906805       3.45294997      10.19860002      -0.70714550       0.71508763      -2.09627299
O        2.67646997       0.23436497      10.96490006      -0.78778145      -0.37629596      -2.01447593
O        6.90567996       2.82640997       7.77327005      -1.51021364      -0.09429888       0.73087022
O        5.05218002       7.16795002       7.08239001      -0.86844937      -3.72182062      -0.60454590
O        7.58728002       0.25354857       8.77789006      -1.20087450      -2.57079657       4.01929774
O        1.34675000       5.26395003       8.83683995      -0.54839447       0.56681132      -0.54839028
O        5.40278999       7.46505995       3.75329995       4.95564748      -1.13127205      -2.18360704
O       10.05380006       3.36543004       3.34968995      -0.85543863       1.03358249      -1.10075638
O        6.60730005       4.11695002       5.58250996      -2.30757753       1.37757752      -0.14894715
O        1.85863998       9.96946995       3.36573003       0.31633495       0.07064718      -1.33830821
O        4.91301004       0.41003798       9.41717005      -1.45254236       4.70279151      -1.46479802
O        6.57343004       5.00149995       2.93541003       3.09323750       0.73264883       0.70775533
O        3.25564003       2.51338004       8.46492999       0.29370360      -2.82413970       0.69930921
O        7.82851996       7.19056998       5.68816996      -0.95297221      -4.36315196      -4.79510665
O       10.15660004      11.10089996      10.59989999      -3.14577248      -1.89262403      -0.24260354
O        9.58825000       6.10924002       2.27610994      -0.41022775      -0.12852392       2.92530269
O        2.59550000       5.14154001       0.26870005       1.76664683      -0.09031121      -0.36081702
O        7.86806003       8.63979005      10.22599998      -3.54739027      -0.05489142      -0.04198076
O        9.97302004       8.69864999       6.74134997      -5.55615400       1.79749148       0.44263813
O        1.31251002       4.52537004       2.21050998      -1.95174341      -2.08411129       0.08406694
O        6.10981000       4.59150996       9.40968002       0.70622315       1.53422465       1.04279218
O        6.43836998      10.74790005       0.27334299       0.76005086       0.29169333      -5.08491807
O        2.22927003       7.99147005      10.41840001      -1.75180631      -2.97526125      -0.98668098
O        2.63125002       1.16100004       3.07106004       1.05613433      -0.07267485      -1.16320822
O        3.37634995       4.22006998       4.86490005       1.37329855      -2.72763487      -0.55199185
O       10.73480001       5.05757999       7.10420998      -1.36399473       3.85870244       3.48568437
O        3.35011003       9.59146996       8.83228997      -0.92060635       2.22347802      -2.94999899
O        1.02175998       5.69109997       5.04285005      -2.68138927       0.07025086      -0.82886071
O        7.30062003       2.02449005       3.12755001      -9.90290605       5.01627083       4.51491976
O        4.90217004       8.47828996      10.16489999       1.84670232      -3.83992793       1.06064570
O        7.64453997       8.47300003       2.47461999      -1.01198665      -0.47355158       0.84648542
O        2.00211997       7.06738005       7.26881999      -1.95427438       2.59907757      -0.17901913
O        3.76992006       2.92099002      10.81180003       0.24986483       0.90946655      -0.49175195
O        8.01142998       0.11564857       1.70063004       3.11552699       0.57542938       1.63042609
O        4.13342002       4.26927997       7.91602002       3.48457046       2.53069499      -4.12415168
O        6.59263005       2.28414997       0.20924860       1.80472835       1.55685610      -2.08292230
O        4.80932000       3.62510000       2.08373000      -1.42584984      -1.06239002       1.36523791
O       10.94980003       5.86919004       0.36249595       1.06100195       1.79458088      -2.11816388
O       11.13889997       8.00549999       4.10244999      -1.92854756       0.39844291       0.40398745
O        9.39161997       2.53375001       8.88680998       1.17141048      -0.94183928       0.12063683
O        9.96463002       7.51303000       9.18081000      -2.23594242       2.80123270      -1.10257152
O        1.06720995       1.40756004       8.83761997       2.30958399      -2.12377879      -4.40858898
O        9.69472998       2.97746001       6.03605003      -0.19406930      -0.12625785       1.77804792
O        5.32788003       6.42632998       1.35689994      -0.83208291      -0.88744815      -3.65429935
O        7.28025006       0.70873898       5.85960002       1.74290194       3.78141552       1.72256650
96
Lattice="11.17104794 0.0 0.0 0.0 11.17104794 0.0 0.0 0.0 11.17104794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.39208923 stress="0.028263384524603342 0.009244613145462271 0.002092929978172854 0.009244613145462271 0.030584348257143165 0.008393590341672273 0.002092929978172854 0.008393590341672273 0.03525456217916621" free_energy=-2686.39208923 pbc="T T T" config_type=melt 
Hf       6.08489997      10.02149997       9.55827995       0.04494726       3.71217084      -2.55990639
Hf      10.76080003       4.13307996       5.46863001      -2.63215659      -1.32505580       1.47825114
Hf       2.70606996       4.18760003       9.39273999      -0.65718347       3.07631009       0.93701815
Hf       9.61164003       9.17783003      10.45429999      -1.95226579      -2.43152192      -2.93361257
Hf       6.23969998       9.96661002       1.53377002       5.89544944       4.10513352      -0.41645428
Hf       7.26445998       6.95711004       3.08967995      -3.55590886      -3.39665365       2.97735246
Hf       4.58596005       7.81651004       5.29095997       0.06609266      -3.06665079       0.86587527
Hf       8.18183001       1.63663996       7.64866996      -1.57029184      -2.90651753      -4.23634822
Hf      10.55980003       4.44824996       1.42923002       0.43411251      -1.53101125       1.18519341
Hf       0.60945004       6.76300995       9.68719005      -0.76612885       2.35227065       2.89618699
Hf       5.80416998       4.95594002       7.41478005      -4.18560534       5.76942017      -1.58065011
Hf       8.17444997       1.36021998      10.97000002      -0.21071788      -2.25152401       0.89161018
Hf       2.88474004       0.44312397       8.91497996      -3.10903562      -1.09487723      -2.79465091
Hf       3.44054000       6.70040003       0.58735002      -1.22418649       0.20799060      -0.19114956
Hf       7.52716001       8.30822997       6.60777998       4.58782498      -1.20086807       1.25770439
Hf       6.18576996       4.42697995       1.33633996      -1.63033477       2.07917955      -4.07310486
Hf       9.22380995       1.77339001       3.19359996      -4.77637321       3.53173355      -1.99200347
Hf       2.71522005      10.63710000       4.50592999      -5.38511708       1.77411176       5.02545681
Hf       6.50739001       6.68261002       9.96672999      -1.61633787       3.01903450       0.15194299
Hf       0.12930298       1.47889002      10.46259996       2.04998086      -0.52313898       0.19302456
Hf       5.60678002       2.55023999       9.39879995      -4.98970670      -1.86918756      -3.19299130
Hf      10.94459996       3.08928997       8.07785995       1.20480355      -1.39437545       3.55236701
Hf       5.32371996       3.14406005       4.27975995       3.60142852       3.14391840      -0.72929464
Hf       3.02543000       7.85167996       8.52827995       0.61569670       1.72644511      -0.65051726
Hf       2.04892000       5.50084005       4.11754002       3.13262086       0.52202626      -2.09341893
Hf       2.50697999       2.88232005       1.45820995       4.52311947       1.09500893       1.89390133
Hf       2.96954996      11.08260005       1.88752997      -1.36801044      -3.23747586      -5.71206305
Hf       9.90455004      10.52930006       5.19880005      -0.25590749      -3.81535758       3.74602360
Hf       0.10217901       7.60553005       2.26477000       1.68665839       2.01439448       1.06804720
Hf       0.58603005       8.15748997       5.71271004      -2.40204237       1.09241619       3.44502273
Hf       3.08688004       3.06441998       6.14994999       0.73482039       0.16126708       4.22268489
Hf       6.02164995      11.15904320       5.04406998       2.48054372       1.98001337       0.06446644
O        4.73415003       9.16099995       1.64353998      -7.15530631      -1.93777314       0.06498088
O        6.84246995       9.37750000       7.92173003      -1.59489229       0.77495454       1.02433468
O        4.29508998       9.97011002       5.25809005       2.43904099      -2.57490748      -0.07378765
O        2.31495001       6.60959002       2.36567998      -2.25245849       0.84846221       0.02661276
O        1.45363004       4.03887998       6.62684996      -2.85489184      -3.23571612      -2.28455833
O        9.65701001       2.58114000       0.74332600       0.81137328       2.18067852       1.33455753
O        1.13394001       1.66508000       1.38309996      -2.54073133      -2.37180974      -1.45606024
O        5.75638995       0.01746403       2.84870000      -1.13177794       0.85402136       2.31171853
O        7.36920006       6.01887998       0.33425898       1.53935750      -3.13931629       0.27063423
O        6.88193995       6.70398001       8.00262003       1.46114661      -2.62104902       0.59187344
O        9.87264005       0.20494002       3.60296000       3.47610393      -2.40102212      -1.23613035
O        4.53056997       1.71000995       4.96145997       0.15482105      -2.93789209       3.07355813
O        3.51303999       6.27690996       9.74298999       0.91371390      -1.70203993       1.95013624
O        2.64478995       1.19969995       6.79779001       0.68947028       0.31948158      -0.72645995
O        2.29441003       7.49595995       4.98864996       0.87680306      -0.26307105       0.86561248
O        0.81156300      10.21040004       5.32400002       0.25476861      -0.63859809       1.39304349
O        7.27886001       9.70131997       5.20942997       0.48118525       0.41192560      -0.85414968
O       10.52120004       8.34434999       0.69767495       0.91270417       0.83211448       2.15171457
O        9.56668996       0.81113504       6.37479001      -0.25335997       0.07690532       2.41164333
O        0.79575396       3.47148000      10.00530005      -1.49223533      -0.05942491      -1.69662011
O        2.22659004      10.90249997      11.00030004       0.45528690       0.33126796       2.57561242
O        6.41188001       3.23120998       7.74517005       4.01602238      -5.09202699       0.79766924
O        4.69578005       7.23541000       7.37253998      -1.68777358       2.00178799      -3.12031918
O        7.56483002       0.25259605       9.08439002       1.68607814       4.59241981       0.59769450
O        1.50269005       5.87208001       8.39418001       1.58503168      -2.43038322      -0.41059871
O        4.90044002       6.67190995       3.77228996       0.17859749       1.63452689       0.47663061
O       10.26310002       3.70591003       3.52456002      -0.54471585      -2.39749553      -1.48043185
O        5.47640004       4.59915998       5.55712002       1.60077843      -0.91782927      -0.24257094
O        1.95487005       9.43973000       3.17282003       1.97669992       2.88365140      -2.62970390
O        4.70468997       0.36086696       9.17994996       3.71790865       1.97343384      -0.10613048
O        7.38222997       4.69828996       2.64582997       0.37648989       0.05817697       1.82978724
O        3.79258005       3.10357003       8.33166995       1.82233535      -2.06392974      -2.01459503
O        6.83606001       7.14918995       5.14634003       0.00014707      -0.34478987      -2.21476588
O        9.73130005       0.04042635      10.22640000       2.24927195      -0.99943496       1.73403926
O       10.09219996       6.21575998       2.22307004      -2.09551719      -1.15828277       1.39450485
O        2.86678001       4.47322005       0.54611600       2.24285569       3.16860138      -4.68839596
O        7.80414000       8.29029005      10.22990000      -0.53799600       2.34445386       1.23356297
O        9.51373003       8.52678001       6.81581002      -0.24650585       0.92325044      -2.34432085
O        1.70389995       4.19859000       2.51074005      -4.00371697       0.51327582       2.07744182
O        5.35536005       4.67691997       9.40414999       1.02570169       0.13889310       1.72508493
O        6.13229996       0.46059605       0.01172390       1.64655956      -2.86401091       1.04197111
O        2.21395000       8.02389004      10.76589995      -1.20524996      -1.41706560      -0.49654184
O        2.77610997       1.13978001       3.47540998      -0.85920572      -2.46343865      -2.65237263
O        3.37098995       4.01890995       4.40163999      -1.51857559       0.56197060       0.69603049
O       10.47860003       4.69468998       7.41585002      -1.24917806       2.70967337      -0.49364546
O        3.31776002       9.79433000       8.08984000      -1.02580056      -2.01087891       0.81046290
O        0.11235103       5.73074000       4.65488005       2.24033706       3.79180153      -0.55888280
O        7.73593003       1.44772000       4.51248002      -1.19786087       0.75190822      -2.80774236
O        5.04253999       8.62795999      10.11350002      -0.80889195      -4.56691636       1.12999343
O        7.46133998       8.64756999       2.60291003       0.00291220       1.67382958      -1.58833173
O        0.83016805       8.27469996       8.03194996       3.37995131      -0.67884395      -2.55154510
O        2.74539998       1.98868001      10.14610005       0.56888720       2.87049712       3.13731891
O        8.55631995       0.45797800       1.48210002      -1.04274024       1.03336506       0.37425850
O        3.46867998       5.16334996       6.95305998       1.79679026      -2.16823239       0.35527386
O        6.58153002       2.88646999      10.91140005       2.73559885       2.03930553       4.12290609
O        4.46584995       2.90596000       2.65547003       0.36056006       0.91340380      -6.31655907
O        0.03964270       5.62244998       0.14106096       0.94368361       0.07912664      -0.39366435
O       10.38120000       8.62511998       4.24755996       1.51268971      -2.13392787      -1.70264564
O        9.58387003       2.26533995       9.49654997      -0.97239617       1.42631450      -3.22916763
O       10.16629998       7.61605005       9.40505004      -2.38570127       2.07806855       0.46741653
O        0.80128799       1.35371999       8.49164997      -0.93023691      -0.74844499       2.19586488
O        9.04697003       3.25528995       6.03887001       1.12971040      -0.60943316       1.26253013
O        5.31460997       6.35916004       1.21637006      -0.91028913      -1.81544830       0.05920992
O        6.72368999       0.50379304       6.77348002       0.46584258       2.65325647       0.10904878
96
Lattice="11.20315573 0.0 0.0 0.0 11.20315573 0.0 0.0 0.0 11.20315573" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.35575347 stress="0.0399268295764162 -0.0009736970691914369 -0.0021486313214838294 -0.0009736970691914369 0.059157875086626656 0.007357084710245199 -0.0021486313214838294 0.007357084710245199 0.026414764271662006" free_energy=-2697.35633681 pbc="T T T" config_type=melt 
Hf       6.62179996      10.18509999       8.86250998       1.96372505       3.06354340       1.49040969
Hf      10.61409996       4.21869001       5.44411998      -3.88404723       2.20182500      -1.76932672
Hf       2.49874995       4.38944000       9.62561002       0.68556052       0.66849361      -2.17847515
Hf       9.24862999       9.52045003      11.07910005       2.59635699       3.12088400      -1.40070306
Hf       6.40889004      10.17819996       1.16074003       0.51331839       2.21612841       4.67570965
Hf       6.12409999       6.64416998       2.86562003       0.98779401       0.74916038       2.53047555
Hf       4.46278000       7.99477997       5.42385997       2.36956096       0.65194103      -3.33918995
Hf       7.91022998       1.78282001       7.75904003       2.58563672       3.82865234      -6.51225502
Hf      10.74690004       4.67194000       2.07429005       1.99229586       4.74658678      -3.44985061
Hf       0.10016999       6.76836995       9.84817998       1.84448120       0.26629810       1.04042075
Hf       5.52481003       4.63705001       7.44957000       1.85989228       0.86665798       0.00161304
Hf       8.65657996       1.89861998      10.83169998      -0.02560690      -2.08010372       1.10747768
Hf       2.34752998       0.16410002       8.71093005      -0.23606943      -1.66758957      -3.45067327
Hf       3.14820999       6.79786999       0.80719499       1.65653373       2.50541599      -4.20327023
Hf       8.20802005       7.46810999       6.87812996       1.56345566      -0.82640771      -8.32269915
Hf       6.06806999       4.53784002       0.41256002      -1.22884542      -3.27611101       1.91735075
Hf       8.68963005       2.31293004       2.68952994       0.80903682      -5.46557972       5.80532319
Hf       2.65797995      10.82500004       4.15695995      -1.88427880      -3.44638349       5.77908654
Hf       6.75255995       6.77603000       9.66985005      -1.03999482      -0.42487298       3.78541075
Hf       0.63795698       1.35156999       0.19354505      -0.68142524       0.30516321      -0.77356474
Hf       5.13772005       1.67276996       9.96362995      -0.71881739      -1.39867269       1.49460870
Hf      11.15702931       2.57233004       8.26230999      -1.20042924       0.61103607      -2.10499876
Hf       5.64145998       3.47086995       4.11810998       0.20699972      -1.15752926       0.14242333
Hf       3.79453002       7.87070995       8.49472998      -1.43707478       0.44366770       1.06284926
Hf       2.33164995       5.92058997       3.88632005       0.46441855      -3.46129933       4.08048322
Hf       2.99611001       3.09781999       2.21639995      -0.54104131      -2.02955740      -1.98874978
Hf       3.10467005      10.99840002       1.12838005      -4.11070406       3.07715967       1.42858333
Hf       9.86080000      10.18119994       5.07583001      -3.57282666       0.59292228       1.74821015
Hf       0.16700701       8.49415997       2.19910004      -2.31910966      -0.99091375       2.12113051
Hf       0.81484999       7.71096001       6.15338000      -0.21423885       1.96811609      -2.79834712
Hf       2.78714002       2.39786004       6.52852999       2.73199164      -2.29621345      -1.93260120
Hf       6.28928997       0.28986205       4.61583998       2.24359379      -3.17108375       2.54923355
O        3.85555999       9.38952995       1.15456004       3.90287175      -4.21988014      -0.43142910
O        7.44779004       8.86683003       7.76503999      -1.31202784       0.08543190       1.75355893
O        4.43764000       9.85673997       4.70878001      -0.33422518       1.43967480      -0.77809686
O        2.09833001       6.82035002       2.23920005      -2.73016833       2.04827284       0.91170018
O        0.86263705       2.45160001       6.15070995       0.66748594       2.98037288       0.90684286
O        9.99641005       2.95474001       0.82905705      -1.76236147      -0.57680241       0.94696515
O        1.23278999       2.07396998       1.84921003      -0.34984634      -0.91307973      -1.26543970
O        6.26582003       0.34825995       2.72237995      -1.10144964      -1.96433365      -2.49970370
O        7.29466004       5.91804999       0.23826099       2.47131614       2.18577843      -1.50836387
O        6.89361003       6.13726998       7.90120998       3.03610168      -0.48110657      -0.88535311
O        9.54440999       0.61380903       4.01136004       0.19389916       2.69526864      -2.96899585
O        4.62949998       1.89864003       5.40439000       1.59234746       2.13618796      -1.88671689
O        3.09137000       6.59711000       9.90208004      -2.38371972      -1.79509302       0.57918373
O        2.80688995       0.53447601       6.30103995      -0.88208518       1.04789429      -0.11792895
O        2.64863999       7.20935003       5.40899002       0.73510255      -0.19497445       0.52098818
O        1.54986999       9.60067000       5.44375005       1.96430339       1.17649258      -0.31197372
O        7.74929004       9.76450999       4.77050996       0.24027289       2.85194487       0.26614722
O        9.55921004       9.43986999       1.70636004       1.72183415      -1.39282003      -1.04393757
O        9.74429995      10.59989996       6.95410001      -0.44866448       1.26292291      -0.78590999
O        1.18623998       2.53644005       9.94496001      -0.00923750      -2.24030824       0.28753950
O        1.85067999      10.95050003      10.65919995      -0.44237478       0.44136889       0.08959818
O        6.37079998       2.97367995       7.97010995      -0.95508538      -0.05890385       1.20449227
O        4.93633000       7.16549998       7.11686002      -2.58382710      -0.08135971       2.76463495
O        7.84003997       0.70974703       9.20400995      -3.43973095      -5.19284033       3.30570204
O        0.75447596       4.58424002       9.09879999      -2.43763243       0.94516822      -2.10367350
O        4.13141003       6.85558999       3.65018005       3.78413968       0.02251495      -0.16023622
O        9.95441995       3.59358002       3.53246995      -0.35484937      -1.13012213      -0.39776510
O        5.68377004       4.77970999       5.50774998      -0.17695974      -0.81381015      -0.41880087
O        1.44667000      10.10469998       2.53672999       2.93661327       1.46158744      -0.87773384
O        4.93970002      10.96179998       8.90537998      -1.32951474       0.43730251      -0.68495086
O        6.97594998       4.68368001       2.88800998      -1.33719405      -0.05395416      -0.35877019
O        3.64939997       1.72837996       8.52281999      -1.95873471       1.53030381       0.29022471
O        6.53862001       7.67473998       5.35922000      -0.34944961      -1.52802351      -0.20967218
O       10.04680005       0.30334303      10.79380004       2.11447481      -0.65762784       0.01342954
O       10.30590003       6.70955003       2.36510000       2.06761845      -2.00392206      -0.11897284
O        2.71975001       3.95659005       0.16997697       1.97431537       1.56258795       4.05412000
O        7.31644995       9.56010999      10.64399995       1.01916096      -2.32055247      -0.12575260
O       10.23019997       8.20104004       6.34945999      -5.49927963      -0.97796573       1.05160567
O        1.48549005       4.48446001       2.48238998      -1.83093031       0.82080434       0.56168359
O        5.59094002       4.98964996       9.76968003      -0.01357481       1.14247857      -0.40157088
O        5.86823000       0.25605104      11.02350002      -1.82569436      -0.35389974       0.46388147
O        1.09918004       8.05077995       0.26282704      -0.34218604      -0.94080386      -1.36703008
O        3.19728004       1.10276000       2.98460998       0.70519128      -0.15772630      -0.75430887
O        3.22111005       4.00485000       4.08678002       2.12376121      -0.01777726      -0.53254328
O        9.17947000       5.62897003       5.01680999       1.83570961      -1.32615506       2.80935713
O        2.99469001       9.52329003       7.74462997       0.11511278      -1.29739575       2.68264533
O        0.92041699       5.50394001       5.45561004       0.23973347       0.57258449      -1.86971554
O        7.47819003       1.98259995       4.31724003      -2.39752755       3.50277397      -2.89631807
O        5.17794005       7.88889996       9.98848001       1.20304933       1.04306211      -1.69196039
O        6.75101996       8.33406004       2.35397000      -0.95365317       0.78324155      -2.07156628
O        0.72367501       6.75347995       7.73057998       0.68868908       0.50803106       5.19384338
O        3.45093002       1.52802003       0.31495701       2.43240618       0.71707774      -2.14689615
O        8.10314003       0.51471599       0.96721302      -0.37049053       0.32328752       0.83249959
O        3.73168995       4.44031005       7.94778004      -2.24204780      -1.19643640      -0.47222356
O        6.78329995       2.65673002      10.98820000      -0.30928607       1.40006316      -1.11468824
O        5.04996002       3.20515003       1.68548005      -1.37051130       1.26601304       2.47669240
O        0.00185838       5.52272994       0.14260497      -0.73107906       0.04522437      -0.56781538
O       11.09150004       8.91559994       4.16949998      -0.46985761      -2.46884212      -3.61096451
O        9.32031999       2.40186002       9.06417003       3.21430129       1.70197228       1.11750364
O        9.82798999       8.13156994       9.62695003      -0.59117736      -1.02697584       1.76801295
O        0.58582198       0.77204195       7.93394997       2.30524338      -0.29904696       2.64390572
O        9.63744996       3.34124003       6.84391003       0.28520370      -0.95761920       1.59838022
O        5.02164001       6.09965000       1.28437996      -2.39866537       0.39324633      -0.44754881
O        7.21028000       0.87189702       6.33698998      -1.52530153      -2.08211194       0.25409416
96
Lattice="11.24694976 0.0 0.0 0.0 11.24694976 0.0 0.0 0.0 11.24694976" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.56667406 stress="0.024441456105162015 0.014133483890617011 -0.002351585475088715 0.014133483890617011 0.023798132818191726 -0.003042718484785919 -0.002351585475088715 -0.003042718484785919 0.03660079536719202" free_energy=-2684.57357501 pbc="T T T" config_type=melt 
Hf       5.92881000      10.25120005       8.07132997       3.38011435       1.90733528      -1.30471643
Hf      10.69199995       4.69091998       5.11317996      -0.71945566       0.21101331       5.17017840
Hf       2.54978001       3.64827004       9.66983003      -0.84298618      -3.33911821       0.48900644
Hf      10.45600003       9.73087004       0.15138900      -1.91320766      -1.50576105      -2.33441888
Hf       7.14818000      10.31810006       1.36109000      -1.91365027      -0.33002931       1.10654831
Hf       6.25762998       7.17949004       2.55935004       0.90390355       3.85225077       0.44158741
Hf       4.52027001       7.65304005       5.68795004       0.56063614      -0.01833609      -3.63925379
Hf       8.25176996       1.82870005       7.20996995      -0.17169170      -1.95099091      -2.95641930
Hf       0.25832905       4.72814997       1.80773000       1.73138079       1.81115180      -0.03044218
Hf       0.28468099       6.82975995       9.80826998      -3.72057182      -1.99079904       2.40971154
Hf       6.13966995       4.68513995       7.75111997       1.15559505       0.04416710      -3.65893409
Hf       8.21545997       1.87846004      10.52970006      -5.28853226      -2.39898614       4.07640442
Hf       1.94658000      10.81589995       8.55447003       0.68181040       1.09043454       3.01444283
Hf       2.81273999       7.06077995       1.38491003      -3.55112709       3.23861095       1.96222562
Hf       7.98235996       7.06640005       5.84710001      -3.58677537       3.52834718       3.39691475
Hf       5.43048003       4.88317006       0.17363896       3.03426197       0.47809953       3.32002567
Hf       9.12597995       1.31565997       2.65250999       2.97848868      -1.35389601       4.46463757
Hf       2.20854002      10.34239999       5.40100999      -2.65279753      -5.40016000      -4.86373287
Hf       7.83813999       7.87336004       9.52293002      -5.56325351      -1.22266084      -1.94133722
Hf       0.88300297       1.17032003       0.23713204       3.39057287      -0.11524864      -1.32972447
Hf       4.99997998       1.56783998      10.11580005       1.16253296      -1.80152402       0.73101007
Hf      11.18142885       2.32124998       7.97863002       0.68735006       2.89532911      -1.07533277
Hf       5.54103001       4.68371001       4.25306003      -0.91516344      -0.47426965       0.31183170
Hf       3.20118996       6.50385000       8.65687002      -3.52707965       8.04754376      -2.61222984
Hf       2.21501995       6.08990996       4.40033996      -2.19352992       2.57428534      -2.07939916
Hf       2.79624004       3.09665001       1.98328004      -0.06591437      -3.68293696      -1.60907662
Hf       3.46022003      10.34900004       1.62833001      -1.22857084       9.10589893       5.79935468
Hf       9.15814005      10.20719996       4.82043997      -0.40019782       3.91739337       1.03840421
Hf       0.05270546       8.79389003       2.98519004       8.66505202      -6.06492660       2.89452474
Hf       0.38097895       7.91178996       6.69719002      -1.08192861      -1.61401058      -1.17067819
Hf       3.02305998       3.13492000       5.71309001      -0.18127449      -2.10042477      -0.71622385
Hf       5.59821997      10.97889997       4.64414999       0.73743639      -0.37366500      -0.10415754
O        3.81296003       9.11595004       0.55947805       0.42322040      -8.55287442      -3.35768597
O        6.95625001       8.57843998       7.56268003       3.37118935      -2.18211473      -3.27031060
O        3.97478002       9.46078995       5.27606999       3.56827135       2.98870839      -0.18905504
O        2.23822004       7.96474004       3.23413002       2.12181254      -1.66641206      -5.46838504
O        1.13508997       3.05913997       5.86456000      -0.86855929      -0.07324107      -0.26444795
O       10.20890005       1.73755004       0.66961201      -3.46684080       0.34882806       1.55628860
O        1.26406999       3.34150004       0.53203696       0.60692052       1.10872988      -1.67430935
O        5.51013003      10.03409995       2.97863003      -2.81980619       0.96497244      -2.82448428
O        6.86858004       6.58972002      10.91150004       0.10168652      -0.99969970      -1.21215199
O        7.49668001       6.09944996       7.90821996       0.43879378      -0.18675732       1.21373102
O       10.25629998      11.14943308       3.43195003       0.40376516       2.05865947      -0.47311346
O        5.47401000       3.51119998       6.05009002      -1.01891064       3.63899125      -0.84273716
O        2.45135998       5.68095995      10.29390000      -0.58760064      -0.33564322       0.73123501
O        2.81770001       0.53754504       6.14255996       1.00612463       5.65933560       2.63648903
O        2.21192996       7.73818002       5.44568996       2.81465914       1.46667276       3.30184931
O        1.04030000       9.63328003       7.21998997       2.83366681       0.72719824       1.15606069
O        7.86834997      10.35029996       3.49984000      -0.57908939       1.10097633       1.21451232
O        9.90455005       9.34678997       2.18800995      -6.62233024       1.70471322      -5.45281745
O        8.76197996       1.22077002       4.92639996      -0.03952451       0.49346598      -0.19671230
O        1.70918996       1.69262995       9.71946001      -0.52285239       1.38388680       0.30017234
O        1.89618995      10.48210004      10.61349996       0.61877786       1.11416703      -0.67945908
O        6.90703999       2.89723000       7.88437001       1.52878169       1.10014146      -0.54923122
O        4.15550995       7.91631000       7.41224004      -1.58648259      -1.36762473       5.49612022
O        6.55626000       0.88228598       9.11647999       2.11735844       0.01403726      -0.20789286
O        1.20975003       3.71777001       8.22139003       2.17856204       1.68626475       2.21785295
O        4.21973003       6.24049998       4.02328001       2.25991668       0.26574673      -0.62812009
O       11.16415973       3.96252995       3.49065000      -2.44474053      -1.98853669       0.68348791
O        6.01910996       6.31903000       5.87914999      -0.32958548      -3.62662897       1.28915761
O        2.38639996      10.64729996       3.42252003       0.06260996      -0.59417131      -1.14208271
O        4.20511001      10.96419998       8.21670006      -4.20276110       0.52138638       1.41324416
O        7.01405000       5.79573001       3.53560001       1.11960511      -1.54727168       0.17532444
O        4.09148005       2.49487004       8.75014997      -1.63761109       1.77878638       0.51854303
O        6.76155001       8.11760003       4.50368998      -0.43079783      -0.00514289       0.07149160
O       10.96300004      11.20300309      10.14210003      -1.29188264      -0.40479587       3.24814248
O       11.12710001       6.62088003       3.09762995      -0.01316741       0.12519501      -0.47197470
O        4.01899999       3.63721002       0.10150102      -1.70952033      -0.78706311      -1.51448339
O        8.41389002      10.06089997      11.18969997       2.82932010      -0.27572128      -1.27189721
O        9.69468995       8.26118006       6.64370999      -1.35750578      -0.21319979      -2.15589744
O        2.13591003       5.35184001       2.49609000       0.12389827      -0.70633063      -4.45908351
O        4.39576999       5.23924005       8.49725004       3.98252894      -5.35915119       1.08956542
O        6.09674000      10.98799999      11.11109999      -2.69412804       1.88884263       1.86950600
O        0.70066495       8.70373999       1.03170002       1.17294835      -0.72143373      -1.11160577
O        1.39074000       2.00127999       2.60646002       0.14236093       0.17143180      -1.77709082
O        3.26243005       3.49116005       3.75811000       1.71920430       0.75537055       4.33219336
O        8.94089003       5.56185003       5.56072005       2.38824525      -2.81629039      -1.78978761
O        1.72111004       7.79476005       9.16564997       1.14533130       2.36362472      -0.93847160
O        0.63488705       6.26406998       5.54249999      -4.23436315      -3.45900845       0.41985231
O        5.21241000       1.53511001       4.56744996      -0.01045049      -1.99313166      -0.71528785
O        6.02688002       9.01436995       9.32055995       0.32640632      -2.31494288       7.07918274
O        7.50273997       8.48612996       1.97447997      -1.63567843      -3.08987198      -0.93854315
O       11.17539453       6.15989995       8.11961999       0.28705929       1.16411487      -0.18797000
O        3.12934995       1.17914000       0.81506004       0.96716960      -0.50050551       0.20105718
O        7.45928997       1.01942004       1.85619996       1.00623236       1.45875895      -1.29664781
O        2.77064997       5.06036001       5.88852995       2.64609499      -1.25063861       2.82044106
O        6.45279999       3.18557998      10.34670004       0.94063035      -0.04379279       2.00296263
O        5.46003004       4.26035998       2.21639005       0.13005720       0.86051350      -1.97206704
O       10.94910005       5.67727005       0.35546997      -0.55176684       2.10767594      -3.59272037
O        0.26040400       9.36236002       4.89578002      -2.23722301      -0.11264901       0.65511658
O        9.32789003       1.90470997       9.20885996       2.85852521       0.89815773      -5.44122082
O        9.76099005       8.04908002       9.85377997       2.43742885       0.65677940       1.37882025
O        0.36797095       0.57465896       7.82760002       0.51576449      -0.73895052      -1.33063469
O        9.81466004       3.26413002       6.75702998      -0.82205125      -2.07056276       0.61457316
O        4.56593004       6.62576998       0.95336704       1.52654016      -1.28724207       0.93748917
O        7.65763004      10.98390003       6.72481005      -0.55766517       1.73115039      -0.42681348
96
Lattice="11.31587348 0.0 0.0 0.0 11.31587348 0.0 0.0 0.0 11.31587348" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.01746981 stress="0.026597364932663986 0.009095435222818101 0.008710308787948581 0.009095435222818101 0.04777148751664022 0.0040838512652449765 0.008710308787948581 0.0040838512652449765 0.06102262128327769" free_energy=-2691.01746981 pbc="T T T" config_type=melt 
Hf       5.93942996      10.09449999       8.36379995      -1.11196586      -1.82108483      -1.60041583
Hf       8.87130001       4.46387004       5.51197996       0.88357747      -1.75762033       1.44345007
Hf       2.57683000       3.22539997       9.10706997      -1.58031352       3.52936274      -0.89797407
Hf      10.25660000       9.70167001       0.78535500      -2.62165908      -2.61334680      -0.37421740
Hf       6.55082004      11.09510000       0.71878394       3.37010846      -4.19215813       2.21990898
Hf       6.54280998       8.41629994       3.21367005       0.38109557      -0.69192783      -1.22678788
Hf       4.15512005       7.72995001       6.45296002       1.43804055       7.31506815      -5.99699336
Hf       8.29263001       1.54807000       6.94343004       0.45512940      -1.90186521       1.00644567
Hf       0.01902651       4.10145996       1.04071998      -0.27833676       2.37133563      -1.57372270
Hf       0.19479903       7.00355999       9.83768002       0.37978962      -2.20197769       1.10178564
Hf       5.60025996       4.51069999       7.25487003      -0.70362641       0.03993624      -1.13809449
Hf       9.14750000       1.27249000      10.60230004      -1.66450761      -2.11133415      -0.78430188
Hf       2.61425997      10.93289996       9.44558003      -1.93137204      -3.49261199       1.61307679
Hf       2.54325999       6.67900999       0.94738405       2.94105344       1.48967932       0.42149408
Hf       7.36685995       7.30579995       6.88316996       5.17027490       3.62357122       0.45804211
Hf       5.39394001       4.89821004      10.64840001       1.22669574       0.12990705       2.31706879
Hf      10.40830003       2.18966995       3.72163995      -0.82431465      -2.62950749       3.29361519
Hf       2.08299001      10.91390005       5.81640005       1.41804904      -3.71250730       1.28219499
Hf       7.68269006       7.35785999      10.09229996       2.40900547      -2.61384941       0.95781787
Hf       0.63800400       1.13036999       0.78154495       4.91122852      -4.29968099      -1.04620911
Hf       5.62359997       1.57752001       9.77767998       2.15421771       2.97116432       0.80012568
Hf       0.10777000       2.03851998       7.38528004       0.35991429       1.11662094       1.02401388
Hf       5.82640000       4.77658998       3.04167001      -2.91168712      -1.57809735       1.51532702
Hf       3.23664998       7.16805997       9.03418002      -4.24996774      -3.66943189       2.71389099
Hf       0.80050198       4.68626000       4.69422004      -1.17212961       3.16926416       0.29736297
Hf       3.55266997       2.72929001       1.74269996       2.02932313       1.62606582      -0.29171387
Hf       3.32481999      10.48409997       1.77456999       2.74054558       1.26461376       1.09765076
Hf       9.31377002      10.04229998       4.42618004       1.24596647      -0.55324309       1.87005602
Hf       1.00962996       8.78289996       3.17693001      -0.34627983      -2.65349578       3.95863434
Hf       0.16432651       8.22871003       6.91557998       1.45666177       0.01806046      -2.62604794
Hf       3.75988002       2.43225999       4.99401996      -2.05684322       4.88783609       2.07551595
Hf       5.98381002       0.69929201       4.21124000      -0.94148832      -0.68226557      -2.15089104
O        2.75540999       8.76496000       1.50784003      -1.77784290      -5.61346920       1.53244801
O        6.16721996       9.14504005       6.67631002       0.00223677       0.34062571      -0.65919228
O        1.71205997       7.85786996       5.63867995      -0.90468953       1.50708051       1.24230646
O        1.14990005       6.65499001       3.50764003       0.34178829      -0.93259593      -0.21272565
O       10.60739999       4.36867005       3.18155005       1.95344613      -1.25698559      -0.30618281
O       10.36830000       2.09467002       0.56888698      -2.56597573       5.12530505      -0.26094087
O        1.85460999       3.29738997       0.89166299      -4.26779382       1.79317535      -0.27725364
O        5.34804000       0.51372651       1.96450998      -2.45491303      -1.39388529       0.35119561
O        6.77014995       6.14588003       0.01017308      -1.22384132      -0.44737085      -1.93802891
O        8.18881999       5.93457997       8.76633001      -2.61717594       3.26344951      -0.63147483
O       10.18999997       0.22954204       3.63237004      -0.43159127       2.59746756      -1.97291506
O        4.99236999       4.26880996       5.26640005       1.69450433      -0.31870236       0.39547667
O        1.85619999       5.85316996       9.85254999       0.69328576      -0.32558616       2.12319982
O        3.53130005       2.87655003       6.78871998       0.92367723       0.19099835       3.49106367
O        3.19182000       6.40908001       6.87277995      -3.55423650      -4.45802409       3.29603055
O        1.56296995       9.79143997       7.71221000      -1.46856822       1.66446931      -1.88103031
O        7.34149995      10.96770001       3.40265996       0.36165773      -1.64111259       0.18158269
O       10.38959998       8.93658004       2.84796003      -2.09255493       0.27321564      -4.13202001
O        9.49687997       0.07692259       6.07468995      -2.79674810       1.51892635       1.01626289
O        1.10810001       1.94687001       9.76859005       1.44393902      -1.54619729      -0.11345179
O        3.61046998      10.45620001      11.23359995      -1.24924981       1.04504209      -3.16723915
O        7.73455998       3.54429000       7.06272005       0.95380743      -0.44303128      -1.88845418
O        4.34402996       8.47532003       8.40416005       2.56248979       1.40508690      -1.61995295
O        7.22658001       0.63177404       8.89485004      -0.69380576       1.25989723      -3.67647877
O        1.22947995       3.64317998       7.72594996       0.00489120      -2.18798814       0.80814559
O        4.97594998       8.46006997       4.21700996      -0.57569940       0.15881852       0.77822934
O        8.52357997       2.75389004       4.17282996       0.55691122       1.65416507       1.13838208
O        5.51759999       6.55099996       7.07151996       3.24354536      -2.64273202       0.55267850
O        2.50314997      10.04060000       4.21470005      -2.59648399      -1.98318364      -3.89403359
O        3.77913002      10.61599994       8.12224000       2.97927570       2.20568843      -1.49659982
O        6.53897005       6.46698005       3.05061001       0.33408714       1.06645122      -0.43782453
O        3.80427004       1.79187004       9.00033005       1.86174478      -2.98729203       1.14802303
O        7.98141995       8.34295996       4.54287996      -0.11247273       1.26342830      -0.00443935
O       10.76500001      11.12744653      10.85390000       0.23290155       2.14082862      -1.23306599
O        0.75109404       6.85187002       0.92003404      -1.57362258       0.52340632      -0.91103197
O        4.02472996       3.19009999      11.23149995       1.95220890      -0.18411285      -2.23753365
O        8.60482998      10.86289997       0.49661397       0.41335789       0.24477527       0.09358253
O        9.39788996       8.01874004       7.11945003       0.19281561       0.12124806      -0.89524689
O        3.87470999       4.71969999       2.29664003      -1.26478488       0.91546082       0.19653210
O        4.26920997       5.09833998       8.83619998       0.02681868      -0.74057281       0.34091544
O        5.79357004      10.91824353      10.31730004      -1.72796528       1.29620563      -0.99566011
O        0.67192503      10.26190001       1.38324004       2.04731009       1.40209219       1.43461650
O        0.55552497       1.86538995       2.51798995      -0.15644569       0.87858287       0.13370565
O        4.89846001       2.23041004       3.42933000       2.47398908       2.91694049      -1.73671179
O        7.54666997       5.74977003       5.68481997      -0.53772577       0.76357250      -0.30449505
O        1.80751004       8.71407003       9.87174997      -0.44448622      -1.82123050       0.00599012
O       10.65219999       4.95755003       6.21615002      -0.96875427       1.80332000      -3.08211178
O        3.71877002       0.56167402       4.51220998       1.33084290      -1.15028336       2.81904942
O        7.07369000       8.65662001       8.81094001      -0.04631657      -0.27857191       0.73424622
O        6.44255994       8.88094001       0.87669503       0.62660176       2.76721643       2.32791868
O        0.49820498       6.53745995       7.96218002      -0.93616038       3.41650568       0.73397243
O        2.67160995       0.90785703       1.33042999      -1.49922582       2.30732590       0.20265406
O        7.37979999       1.78485997       0.14982646      -0.83658472      -1.48190791      -2.08922925
O        2.15945000       3.28427001       4.32105003      -0.87008998       0.90255482      -0.79025406
O        6.30826995       3.75770001       9.28187996      -1.36485940      -2.47394472       0.22771875
O        6.01528003       4.13268996       1.35444001       0.80596843      -1.14182788      -2.18837981
O       10.97130004       5.20152004      10.72690003      -0.66972465      -2.58947619       2.85423816
O       11.16578947       9.41347995       4.85153999       0.92762467      -0.00730835       2.77826598
O        9.54059998       1.71550000       8.55800999       1.93789816       0.45612199       0.54475473
O        9.51323005       7.95704997      10.50619999       2.52540963       1.24042049       1.56174725
O        0.64987605       0.71673702       6.00973005       0.77626913       0.55502617       1.09200866
O       11.21479998       2.86608002       5.68328000      -2.27844136      -0.48983972      -3.72780731
O        3.99554994       7.00180003      10.82199999       0.61292365      -1.72777481       1.44426895
O        6.76268001       1.33093004       5.85938000      -2.81158285      -1.09636795      -0.57955263
96
Lattice="11.38924681 0.0 0.0 0.0 11.38924681 0.0 0.0 0.0 11.38924681" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.24611067 stress="0.03427816930231916 -0.0017759682191462922 -0.004052566805498602 -0.0017759682191462922 0.059333101117486985 -0.009641826449999339 -0.004052566805498602 -0.009641826449999339 0.0625154367500305" free_energy=-2700.2468257 pbc="T T T" config_type=melt 
Hf       5.50689001      10.00319996       8.76103996       2.62188721      -0.85495403       0.39959114
Hf       9.19047003       4.99983994       5.53544000       0.00235766       1.31394508      -1.89185629
Hf       2.02133995       3.26395005       9.12332996      -1.30893071      -1.90227552       0.16141641
Hf      10.49680001      10.45720005       1.38746003       0.09267584      -4.13067809      -0.32230075
Hf       6.82032005      10.30820000       1.21210002      -0.11511852      -0.36452121      -1.91423591
Hf       6.06961003       8.17332999       3.80831995       4.76504246      -2.23904760      -2.20267601
Hf       3.96982004       8.17310004       6.69745000       1.03081538      -3.97978727      -0.72336654
Hf       8.34330004       1.01816006       6.66361995      -0.69477518       0.56311359       2.29042764
Hf      10.28830003       3.98677999       0.50230098       0.43575034      -1.01160460      -0.31399014
Hf      11.17150001       7.93799000      10.44400003       1.61789137      -1.02212576       1.24495260
Hf       6.11182997       4.20161000       7.06931996       2.06319024      -0.26152722       0.97744915
Hf       9.29883996       1.40051005      10.28430001       1.18290712       1.76121544      -1.28188431
Hf       2.71706997      10.63549996       9.15355998      -6.28146568      -1.11184900      -0.75636093
Hf       3.99216004       6.72194998       1.70633001      -3.34742158      -0.47281437      -0.87347192
Hf       7.69408005       8.11958995       7.13627005       4.16236210      -3.15766294       0.44477135
Hf       5.82346005       4.73446001      10.84030003      -1.35300180       0.61081207      -7.73832771
Hf       9.19251998       1.68770996       3.39073002       3.26646546       3.70802581      -0.14021054
Hf       2.85047996      10.95930001       5.34292005      -0.48650872       0.72768291      -3.03761880
Hf       8.12332995       7.74421005      10.44310005       1.43540567      -1.43630798      -1.21336066
Hf       1.10527003       0.97252403      11.33301901       2.56032679      -2.20127580      -0.19509703
Hf       5.76524004       1.34685998       9.89161006       0.03945380       1.52681143      -3.10370040
Hf       0.06874025       1.10649995       7.16694995       1.58576326       0.86690215       2.59769280
Hf       5.72785005       4.37502996       3.14027001       4.44341207      -0.91459787       3.57687396
Hf       2.61477996       6.80102006       9.79358998      -1.42475806       2.18657466       1.05995243
Hf       0.62726698       5.20006005       3.47932003      -0.74803121      -0.70785015      -0.95889001
Hf       4.06125997       2.64591998       1.49667003      -0.74468037      -2.36780509      -0.11017166
Hf       3.12321996      10.40389997       1.41295998      -1.06176068      -0.45691662       1.51886391
Hf       9.16025003       9.49197995       4.40302997       2.42099355      -2.36067721       0.66109609
Hf       1.00876996       8.59760005       3.59984001      -2.05689857      -0.51257074      -1.93485383
Hf       0.97559297       8.35219003       6.95343005      -2.97007247      -2.66892982       3.97162476
Hf       3.19008999       2.95012995       5.70864995      -2.60050289      -0.22817510      -2.93135861
Hf       5.91736997       0.41436301       3.78588997      -1.86958273       1.11876722      -1.28063882
O        3.59052999       8.45894998       0.95700196      -0.46553069       0.30128696       1.62689380
O        5.86910997       8.70312996       6.59168000      -0.80689365       1.38820002       2.04268195
O        1.87887004       7.81014001       5.19004002       0.52318295       1.21851427       2.35649689
O        2.18051003       6.53736002       3.00253996      -0.79747048       1.09252463      -1.40834611
O       10.65250001       5.21506003       1.82009002       2.56633762       0.74545654       2.20542976
O        9.78553995       3.32763998       9.97554994      -0.19669105      -1.59330011       2.46288787
O        0.73528795       2.75798003       0.24839002      -2.28478937       3.47706297      -0.54540917
O        5.03485003      11.15817380       1.92522997       1.05024227       0.18531851       1.55750451
O        6.90725997       6.12763004      10.21419999       0.11304588       1.04947948       1.36542773
O        8.84674996       7.47039001       8.72343004      -1.84208512       1.86795981      -1.50182100
O        9.77798000      11.08349997       3.54189995       0.42206594       2.57555563      -2.21991392
O        4.68551996       4.09161995       5.47941003       0.94047285      -0.99822325       0.01003632
O        1.02983996       6.70990995      11.34792696       1.86018282       0.46861191      -3.58473723
O        3.14024996       3.19242000       7.59484999       3.15417070      -0.01481613      -2.18668209
O        2.73459005       7.03872001       7.72860997      -0.64942736       0.52789620      -1.83955685
O        1.01018997      10.89969997       8.14277002      -1.58489584       2.71994858      -3.12198161
O        7.05990003      10.01430003       3.26274997      -0.12934078       1.29614809       2.11460170
O       10.38899999       8.59220998       2.86563996      -1.26459098       1.59192019       2.60261391
O       10.13780002       1.37640995       5.78344996      -1.18460027      -0.21907504      -0.70217393
O        2.38841002       1.33481995       9.51304003      -1.03632007      -0.56165346       2.26373741
O        2.49141004      10.46449999      11.05529997       0.30874702       1.68835942      -0.78221588
O        7.74303001       3.13400000       6.58939999      -0.16207792       0.46452407       0.18275365
O        4.11234997       8.44938996       9.01611000       1.33946493       2.87548437      -0.23210229
O        6.51579994       0.58026197       8.06072998       1.14223265       0.13804270      -0.22752510
O        0.78603604       2.93629999       7.73895995      -3.04319501      -1.79096847      -0.88910618
O        4.53142995       8.68427996       4.54325005      -3.06197882       1.62661403       1.63694968
O        7.35828998       4.50338005       4.31599004      -0.64340918       1.48773348      -0.11121863
O        6.35930999       6.08319000       7.03771002       0.48230231      -0.44401622       0.22737743
O        2.51215999      10.21509997       3.45139997      -1.32558501      -1.04442119       1.62842161
O        3.00094000       9.75449002       6.88778003      -1.73673187       0.32151459      -0.15675318
O        5.08500998       6.20006998       3.32448003       1.76778666       3.87510965       0.02122940
O        4.19142995       0.00301644       8.20074995       1.69104571       0.50227111       0.24176217
O        7.93493996       7.80561005       4.91969005      -2.36391248       2.48846942      -1.23872329
O       10.76480003       0.13850201      10.80949998      -0.09353818       0.39596032       1.48001836
O        0.42423600       8.92641000       1.14758005      -0.18998017      -0.27173463      -1.50886677
O        4.67369998       2.60637002      11.03709995      -0.63754551       0.30407908       0.27563222
O        8.47217996       0.06144920       1.14367001      -0.76224049      -0.38502915       1.27994917
O        8.61737998      10.45270005       6.27746002      -0.82941226      -0.90831502      -1.15612275
O        4.01045004       4.44709998       2.20488005      -3.46649343      -0.43078393      -1.43493625
O        2.63297997       4.97708001       9.52689004      -0.48859872      -0.58765510      -0.48742474
O        5.61872000      10.88690005      10.87760004       0.27911141      -0.75288197      -2.07347064
O        0.97441703      11.09729998       1.60579998      -1.93103232       1.94103281      -0.05494567
O        9.24721000       2.83579000       1.78219002       0.59476540      -1.12135687      -2.59147431
O        5.48192000       2.14493002       3.01587005      -0.55979137       2.01773043      -2.02286407
O        9.46347995       6.73046003       6.50502002      -3.25512759      -1.32551418      -0.33337554
O        1.12566999       9.16519000       9.42860995       1.42132919      -3.18402326      -0.00155968
O       10.94810005       5.98634996       4.92142999       1.50269248      -1.92052288      -2.06414520
O        4.02037998       0.96371501       4.51410998       0.87674534      -0.86559534       2.82007812
O        7.33305995       9.46716996       8.80154000      -0.33722654      -1.45492856      -0.05808864
O        6.09633000       8.44815001       1.66312000       0.45059526      -1.07821223       0.72866159
O        0.17068495       7.02090997       8.39626994       1.66054653       2.46561013      -1.04523567
O        2.57594000       1.29777005       1.23099000       4.25506504       1.31816508       1.20533045
O        7.46414004       1.44420000      10.51279996      -0.38155068      -0.05605177       1.56109501
O        2.01881005       3.74240001       3.82922001      -0.18858116      -0.35909402       3.18875578
O        6.48774003       3.39686997       9.15268005      -3.13389632       1.46719791      -0.79264528
O        6.03328995       4.16302004       1.11226997       2.69383267      -0.78398565       5.48686806
O        9.63832995       6.60258999      10.73790000       0.34530373      -0.04281439       1.90248408
O       11.11060000       9.27760995       5.17555996       1.76975558      -0.38906576       1.32575737
O        9.54180005       1.17391006       8.34721999       0.25659546      -0.97678282      -1.77682379
O        9.24606003       9.32783004      11.31261757      -0.29259224      -1.09000731       0.23005428
O        1.75624999       0.95640004       6.01883996       0.53908265       0.74685541      -1.15564048
O        9.82298996       3.66107999       3.98777997       0.81850674      -1.41947405       2.22353625
O        4.14757998       5.99355002      10.94490002       1.41038716       0.63957971       3.25303268
O        7.57461004       1.35936002       4.28864002      -1.77165318      -1.21981108       1.81748535
96
Lattice="11.50253227 0.0 0.0 0.0 11.50253227 0.0 0.0 0.0 11.50253227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.29204784 stress="0.04317065894112441 0.0005656305105410261 0.013480534736061481 0.0005656305105410261 0.011909453079194502 -0.01526648640509235 0.013480534736061481 -0.01526648640509235 0.024869974647429335" free_energy=-2691.29204784 pbc="T T T" config_type=melt 
Hf       5.65998998       9.80640003       9.02018999      -1.85740192      -2.04362617       4.83001638
Hf       9.47119002       6.82414999       4.89268998      -2.32481606      -3.50849914      -0.29188662
Hf       3.03959005       3.20188997       8.93100004       0.81211574       3.64941750      -0.49668198
Hf       9.87826003      10.39200005       1.39674996      -3.92272669       0.27823778      -0.89475599
Hf       6.16236997       9.58440001       0.84420800      -3.01759857       5.37222134      -3.22019739
Hf       6.88977999       8.84551000       4.04753003      -0.59533271       4.84590037      -1.51941599
Hf       3.53823000       7.79033004       5.87155996       3.92564784       2.36945709       2.03878628
Hf       8.43285999       0.89472700       6.85534003       1.63379388       1.39877746       4.63605087
Hf       9.32576005       4.28377997      11.13290001       5.49674213       4.18681227      -0.41205490
Hf       0.11989699       7.96478998      10.89299997      -4.35264931      -1.82194232      -0.04186519
Hf       5.79632995       4.61604005       6.99733005      -1.13639255      -3.49208522      -0.42105463
Hf       8.73017998       1.49266003      10.40920001      -6.27439095      -4.98339384      -3.28899688
Hf       2.13506001      10.71749997       9.29535000       1.97150577       0.20372045       0.21806221
Hf       4.62482004       7.33554004       2.39233002      -4.42678157       4.58854328      -0.88640832
Hf       7.13877002       7.28028004       7.46839003       0.65426123       2.84553083      -2.29887873
Hf       5.38372998       4.77414005      11.35666429      -0.34962385      -1.28753948      -2.67989937
Hf       9.98688006       2.28556996       3.25631996      -4.82202956       0.61698720       4.05149992
Hf       3.25215995      11.05610001       4.80877004       5.03977528       3.84467447       4.92903807
Hf       8.38608000       7.25480998      10.62679997       0.93787230       0.45144733      -3.54704063
Hf       0.54224202       1.45841998       0.59867805      -0.41518695       2.36195379      -1.31143483
Hf       5.66194000       1.57853000       8.52822001       6.17869396       2.99319877       4.55323580
Hf       0.18120997       1.59499001       8.62596002      -9.06686609       5.09951719       1.82024924
Hf       6.62017996       4.39482001       3.31436001      -1.32845795      -1.95911702       3.28539537
Hf       3.20630004       7.01371000       9.76069001      -1.05845154       1.70971562       0.29840006
Hf       1.07027002       3.85110003       3.05659999      -2.52651595       0.52615720      -3.35856702
Hf       3.89778995       2.00009999       1.05858000      -0.40845088      -0.51320832      -0.84029926
Hf       1.91201004       9.94569996       1.06114000       3.82682001      -0.54722992       3.78508713
Hf       9.62914003      10.10500002       5.17254003       2.20460811       0.24149909      -3.11028666
Hf       1.17367997       8.06421005       3.63525995      -1.52147014      -2.37055543      -1.41457320
Hf       0.27303802       7.90072996       7.11090996      -0.60576577      -1.22725223       0.54422458
Hf       3.74416995       2.64979005       5.29789003      -0.14558812      -0.53000204      -0.76354734
Hf       6.80823003       0.79404200       3.22357995      -3.85878123      -3.60628785      -1.28490843
O        3.97062997       9.28890996       1.08253000      -0.61456301      -2.34285527       1.70240746
O        5.47396999       8.02781995       8.14360996       1.02008329       0.89199620       1.61813692
O        1.70607997       7.34206002       5.37012996      -0.19711614      -1.14207268       2.61183101
O        2.60214000       6.83080996       3.00426002       0.24682994       1.23146516      -0.38241392
O        0.06210194       2.07514999       2.46137995       1.05878619      -0.16479665      -0.35542039
O        8.38285998       3.27929994      10.00369998      -1.04200169      -1.86342567      -3.52921056
O       11.39939125       3.27420996      11.10180003      -1.82255607      -2.30758597       0.64248883
O        6.24714996      10.39850001       2.66619001      -1.21977001      -1.76866040       1.29099805
O        7.18795001       5.33811001      10.70590001       0.92784390       1.74665501       2.33469440
O        8.48663997       7.87684001       8.60218003      -0.10253082      -1.10424740       3.63651712
O       10.15040005       0.74275095       4.84060997      -2.51993870      -0.55429077      -2.05162299
O        5.25735004       3.96424998       4.89060998       3.01478362       0.44591010      -1.87534001
O        1.48621999       6.74886005      10.75620001       2.80514725       0.34951780       0.07679465
O        3.65951994       3.99886995       6.77048999      -0.63450147      -2.44504510       2.62085938
O        2.03310996       7.98804005       8.13412002       0.96975739      -1.51699860      -1.92771225
O        0.91345002       0.19506604       8.02027003       5.45214156      -8.49053246      -4.43342330
O        6.97516996      10.60919995       4.94541000       2.38000723       1.02002091       0.21204208
O        8.62719999       9.14497004       3.07818001       2.85992072       0.55241608       0.82556619
O        9.90302004       2.03256003       7.49987005      -0.24627497      -1.95534857       0.50637813
O        0.86300198       0.66322704      10.27730002       0.73069600      -0.33493268       0.76146714
O        1.27470004       9.54851004      10.89610002       0.11370403       0.84938274      -4.60607020
O        6.98552995       2.51242002       7.20771999      -0.17731044      -2.33744060      -1.63645379
O        3.64738006       9.37929997       9.25970998      -1.67322929       1.21950184       0.36855299
O        6.13840997      11.28739995       8.15572005       2.50645798       1.16681721      -4.58544254
O        1.05110002       3.18587994       8.63404998       5.06112504       1.97012614      -0.38104743
O        4.80661998       8.45704004       4.39695005       0.76301338      -3.81740143      -2.38506350
O        7.65487001       5.60709995       4.33655002       1.48292879       1.17574454      -0.15680286
O        5.05964003       6.37518005       6.78739998      -2.20739885       0.76593290      -3.15478757
O        2.27440997       9.60533002       4.27755998      -2.63985374      -2.27643456      -3.65331477
O        4.11207005       9.78002001       6.10571000      -2.53249397       0.33737463       0.52240153
O        5.40733996       5.76715999       2.59080000       2.07692007      -2.87787973       0.13096545
O        4.06045002       0.75361601       8.50448005      -7.79193377       0.36027980       1.15043704
O        8.52688998       8.31825003       5.85760003      -2.27638342       0.29310309      -2.27160488
O        9.65657000       0.89149295       0.46395602       4.04665690      -1.70732910       0.78308306
O        0.44907301       8.66709998       1.65938004      -0.45682662      -0.91253704       1.08162461
O        3.98605003       2.86367998      10.72039999      -0.75075144       0.27119697      -0.88092489
O        7.94159995       0.10218597       1.76345000       2.25511331      -0.27570461       0.92269953
O        9.36639999      10.53449997       6.80604995      -1.59473948       2.25693852       3.62123166
O        1.93088995       2.69790997       1.54519003       2.49571301       0.13480998      -1.44497663
O        3.04652999       5.18732999       9.58349004       1.00269852      -2.31386501      -1.55379692
O        5.26311995      10.57750001      10.77030004       1.84394983      -1.24933164       1.02447205
O        0.16945001      11.19950001       1.70402999       0.31129494      -0.78982340      -0.78594056
O        9.09698998       3.55602004       1.20727001      -1.08075001      -2.19184847       6.20286943
O        5.13766999       1.01676001       2.03953999       1.72335342       0.71935189      -1.78094700
O        7.40114002       5.47831001       7.49184002       1.71207570      -1.19095344       0.24466697
O       11.25750004       8.01219997       9.00034996      -0.66873767       0.90367743       0.13337366
O       10.83009998       6.66854995       3.60103003       2.58492040       1.91447166       0.09581610
O        4.69738998       0.95436004       4.17168998      -1.33945665       0.05262416       3.31613920
O        7.04480997       8.47673997      10.76130000      -3.22392290       2.15566804       1.45947947
O        6.40090006       8.21878004       2.10825002      -0.31394200      -5.07750350       1.49849493
O       10.12180004       6.48090005       6.59883000       3.16533685       0.99816740       0.01123772
O        2.66086998       0.04222373       0.57375896       0.04307584       4.81062880      -0.54639117
O        6.49538002       1.32157999      10.37070000       1.67458266       1.60529046      -0.77207064
O        2.28878997       3.15807004       4.07024995       3.00336940      -0.70027595       2.79428817
O        5.57265999       3.97606998       8.84572004      -2.45246409      -0.70987771       0.83462793
O        4.88559004       3.64077001       1.55873000       1.72387031       1.24152542      -1.04833671
O       10.04990001       6.16679005      11.13919994       0.18866002       2.38559908       0.06555597
O        0.09831904       9.39253996       5.78726998      -2.51940562      -1.12430159      -0.82515217
O        8.39313002       0.01718030       8.95244997       2.08382529       3.63935812      -0.06653593
O        9.44472004       9.11306006      11.38790424       2.04104372      -0.03457879       1.85761949
O        2.71120000       1.18462003       6.00378997       0.02742939      -2.06156360      -1.24018801
O       10.97980004       3.69042000       4.17982998      -1.06276995      -0.05662994      -0.70749961
O        4.72776000       6.59048997      11.39691521      -1.46757137      -0.29944404       0.09548608
O        7.67037001       2.55236003       3.72200998       0.56552039       0.83693421      -0.92410577
96
Lattice="11.53884933 0.0 0.0 0.0 11.53884933 0.0 0.0 0.0 11.53884933" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.13344339 stress="0.007527298328681243 -0.002933562647826649 -0.005383721387529063 -0.002933562647826649 0.004724935897654063 -0.0008967788016296088 -0.005383721387529063 -0.0008967788016296088 0.01852550670423564" free_energy=-2690.13344339 pbc="T T T" config_type=melt 
Hf       5.30830005       9.55507997       9.14358002       1.09434527      -0.90761901      -3.31945428
Hf       9.75207005       6.62587995       4.85562995      -2.97578148       0.64074171      -1.88557157
Hf       3.22761001       3.42979004       9.08937997      -0.87406993      -1.39003066      -3.00611573
Hf       9.49490002      10.45000001       1.21213997       1.68930768      -0.01368138       0.07494576
Hf       5.53562000       9.85396005       1.13255999       1.99214445      -1.05819580      -0.20509653
Hf       7.00592003       9.08758995       3.96312004      -2.02159826      -1.53264568       3.76319847
Hf       3.83325998       7.70889996       5.49418999       0.74480938       1.54906406      -0.27949349
Hf       8.87812995       0.67309397       6.84916003      -1.17408035       2.13008064       1.78824035
Hf       8.60095006       4.65072999       0.21609195       5.97953531      -2.77031729       1.50961174
Hf      11.21760003       8.32454996      10.24030000       0.30339576       2.93693642       1.43795229
Hf       5.41587005       4.77182998       7.39576005       0.14649457      -1.61554603      -3.26005616
Hf       8.54610994       1.34334003      10.15719997       6.69376826       0.27077594      -0.96905661
Hf       2.41476004      11.13659997       9.42761999      -3.35980550       0.66048736      -0.03864355
Hf       4.48625004       6.89154003       2.32635999      -1.23384751      -1.98388316      -3.20492552
Hf       7.11707999       7.48158001       7.63828001       2.14907650       1.23624014      -2.78149573
Hf       5.64085004       4.78719004      11.34191729       1.23810664      -1.76205239      -3.32263161
Hf       9.52220002       2.65553001       3.42976996       3.96794280       0.83695878       1.76469074
Hf       3.84761996      11.18690000       4.34602994      -0.41641156      -0.74188660       3.64483061
Hf       8.17652002       7.64729001      10.91490001      -2.41612326       0.09053299      -2.05658575
Hf       0.49486998       0.90322997       0.79231105       0.37621335       1.50882703      -2.02552190
Hf       5.97855996       1.18786996       8.68639004      -0.75000987       2.87325560      -4.64394157
Hf       0.12892299       1.80764994       9.23976995       1.22012289       1.48722418      -2.97458793
Hf       6.91518002       4.41000998       3.62486005       0.33999261      -1.53124108       2.06809711
Hf       2.84159996       7.11605004       9.45014002      -2.08435314       1.08850365       4.36257441
Hf       1.20009999       3.62334004       3.20463005       1.24649770       1.54675606       1.92651852
Hf       3.98269996       1.75809001       0.52463202       0.94023511       1.41974194       0.74187461
Hf       2.33970998       9.71747000       1.41338996      -5.69941477      -0.18568565       0.97235264
Hf       9.86017003      10.46199995       4.57166003      -2.47255475       0.33213542       0.91212751
Hf       0.89156996       7.34118003       3.84356002      -1.84214650      -0.83488800      -5.44964974
Hf       0.37684301       7.93647999       6.97353002       0.95948537      -1.26420721       1.93701104
Hf       4.06911002       2.74880003       4.76022998      -5.81270731       1.62253840       3.09671137
Hf       6.75646003       0.64005097       3.33096002      -1.47110042       5.64723843      -1.29604771
O        3.86158001       8.64740996       0.88647602       1.66713966       0.75491614       0.48892144
O        5.33675001       8.18173004       7.61491996      -0.24829449      -1.69709621       1.99559299
O        1.36226005       6.84707000       5.52364002       0.78909827       0.65031591       4.03285778
O        3.27294996       6.85740996       3.76502996      -1.45169660       0.72771021      -0.13811985
O        0.36516696       2.52551003       1.89433001      -1.15481279      -3.15018469      -0.99343309
O        8.52514997       3.31425004      10.52059999      -0.96928350      -0.94330494      -0.93641266
O       11.01650004       2.27393000      10.90069996      -0.13592325       0.53541477       1.48820283
O        5.85019996      10.49979995       3.15647000      -3.51326877       0.83620468      -4.43984622
O        6.51199001       6.29010001      10.08349996       0.47042651      -1.13941071       2.75251166
O        7.96081000       8.31972003       9.16300995      -0.00577766       1.10203652      -0.45500535
O        9.74656002       0.92272001       4.99484006       0.59328241       0.03499216      -1.66979395
O        5.41744995       3.94165997       5.06833999       5.09872263       2.65241629      -0.50120018
O        1.02420996       7.24848995      10.74349998       3.61794995      -1.42400726      -0.79211874
O        3.75853001       3.40255997       7.10026997      -0.26113174       1.14233828      -1.07342912
O        1.64262997       6.82023006       8.17803000      -3.68477305       1.52071487      -3.89714080
O        0.72398699      11.44660004       8.57459002       1.08916377      -1.60271206      -1.32271359
O        7.66469001      11.04749997       4.50133997       2.57153139      -1.92980693       3.55237997
O        8.59438999       9.50053998       3.04879004       3.06649226       0.29747365      -3.41980760
O        9.77255001       1.77514997       8.25578996       1.23663663       0.05250254       0.07533135
O        1.76612001       1.15422002      10.17699995      -0.66618755       2.83761336       1.97639533
O        1.17254002      10.20739997      11.15830004       0.94922157      -1.78449672      -0.65222226
O        6.92901994       2.31602003       7.05737003       0.90907494      -4.04674605       1.82629737
O        3.32471000       8.98381000       9.14846996       1.39784441       2.86544017       0.63787370
O        5.94836002      10.46449995       7.56367004      -1.60928665       2.71531368       3.81971435
O        1.26935004       3.34881997       8.72107005       0.69592294      -0.48859913       0.57694656
O        5.00560996       9.21303005       4.74687999       0.26448616      -1.98991478       1.46160397
O        8.69106997       5.02413004       4.07651000       0.45374514       0.94242474       1.21369028
O        4.90496996       6.23945000       6.00799003       0.97701711      -1.28562455       2.20458662
O        2.59216996      10.32359999       3.33827000      -0.72729377      -1.93372549      -4.64229448
O        2.84840004       9.17956000       6.11003003      -3.04717733       1.51846858       1.26446364
O        5.68918005       5.53649003       2.89649996      -2.92801193       2.61150716      -1.05501242
O        3.84422004       1.32722003       9.04643999       1.85388852      -2.47333627      -0.02925077
O        8.22538001       8.00778997       5.36638004      -1.66003042      -1.31594278      -0.21216156
O       10.33519999       0.20511205      11.34511632      -4.24753037      -3.47690443       1.50039537
O        1.40615995       8.12073996       2.22713996       1.85518695       2.59379120      -2.95821091
O        4.13990998       3.46512995      10.93459995       1.28583094      -0.81504342       0.18851961
O        7.89762003       0.23749098       1.79699001       3.99110773      -1.60417111      -1.61758201
O        9.55090994      10.30229997       6.44827006       0.43743713       0.82653930      -1.35099219
O        2.87324999       2.74402999       1.57684999       0.32037989       2.06040980       2.58090532
O        3.70406998       5.51101998       9.26846995       2.40957338      -3.21368064      -1.63920707
O        5.26705997      10.56900004      10.90080000      -1.40554101       0.81636543      -0.83025672
O        0.04044436      10.70819999       2.02008004      -3.56167999       1.30336115      -0.59510634
O        9.52393996       3.66882999       1.92158004      -0.78587651       0.85425605      -2.58933503
O        5.64912004       1.40919998       1.63403999      -2.03643606      -0.80412532       0.54206464
O        7.44177998       5.69778999       7.47397003      -2.04197681      -2.01723304      -0.34126421
O       10.68689997       8.81587001       8.44088995       2.62744562      -1.82841507      -0.83917394
O       11.38347238       5.75430000       3.13935997       1.32818998       1.62555556       2.41452046
O        5.07840002       1.17974996       4.77295998       4.48933377      -3.98773143      -1.45593197
O        7.07088006       9.01603997       0.12811296      -1.18324883       1.78221728       2.80974631
O        5.85215995       8.15177000       2.49420998       2.36593718       1.34969876      -0.61756906
O       10.41420003       6.73312005       6.55706998       1.20718888       0.09906255       1.26304505
O        2.47511999       0.57715005       0.56940494       0.93262888      -4.63788742       3.05532356
O        6.76230999       1.33029998      10.47589999      -2.92159518       0.05328270      -0.16390653
O        2.54259999       3.89199999       4.73788004      -2.07393048       0.67605474      -3.20292838
O        5.38780999       3.31148002       8.60253999       1.78107421      -0.33434344       4.03597658
O        7.15619000       4.41910005       1.38296998      -3.42514214       0.50278034      -0.75170679
O        9.34231005       6.17734999      10.81079998       1.35805195      -1.40223886       0.16404650
O       10.48510003       8.54477998       4.23759995       3.79758348      -2.71586821       0.94091237
O        8.19823995       0.08681288       8.57805998      -2.60578930      -0.17757260       2.18234973
O        9.93949996       8.39130001       0.20448099      -1.64414723       3.37856112       0.78457362
O        2.64073998       1.17843003       4.31616002       0.80982797      -0.47714354       0.25328704
O       11.33090000       3.13426003       4.30578001      -2.62494405      -0.14628936       0.21420921
O        4.36491996       5.82602999       0.31914299      -2.80835714       4.33973692       4.02312749
O        7.55847998       2.55810001       3.76705999       0.25325339      -1.50207892      -0.41910070
96
Lattice="11.57940559 0.0 0.0 0.0 11.57940559 0.0 0.0 0.0 11.57940559" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.90503683 stress="-0.011477690699804276 0.005187788376196483 0.009062778186558346 0.005187788376196483 0.0023527962841685727 0.009302969470717671 0.009062778186558346 0.009302969470717671 -0.0005893107462325542" free_energy=-2685.90503683 pbc="T T T" config_type=melt 
Hf       4.95565998       9.57418001       9.45878996       5.16437052       0.33303770       2.05255954
Hf       9.29427995       6.64141995       4.80796003      11.46575142      -6.75417333       3.90932631
Hf       3.20585003       3.09243994       9.28461995      -1.65567332       0.32961962      -1.28094503
Hf       8.72072999       9.92244997       1.39018997       2.41647072       2.65588761       1.13454083
Hf       5.41687998       9.78963002       1.12329996      -1.26888309       0.34960614       3.55513147
Hf       7.16204994       9.07732995       4.33594003       0.94124907      -2.72119790      -3.69186371
Hf       3.36003005       7.75934996       5.63632002      -0.65568610      -3.12386501      -1.22961398
Hf       9.77880003       0.17121101       7.20176997      -1.63686285      -2.45236760      -0.83705965
Hf       8.61012004       4.85677000       0.55746802       0.99143046      -7.99250798      -0.27365133
Hf       0.03894675       8.95216005      10.58070004      -0.88044196      -2.73614277      -2.17400359
Hf       5.17777000       4.66253995       7.06559998       1.59703113       1.20768401       3.09564122
Hf       8.96374999       1.49689998      10.22250004      -2.06699040      -1.84663221      -1.03907662
Hf       2.56069997      11.36525363      10.01690005      -5.27759763       6.17961178      -0.00624847
Hf       4.65359995       6.78848002       2.02838995       3.37979915       0.11555361      -3.06964705
Hf       7.03725001       7.28818001       7.15034004      -3.20154167      -4.60713571       4.60966752
Hf       5.14990995       5.01114004      10.65310004       1.10605651      -0.19752574      -3.45008288
Hf      10.04220001       2.93263998       3.74578000      -7.73068900       0.55962787      -6.11305499
Hf       4.42855999      10.81250005       4.39297996      -3.40005105       3.50568512       0.40563617
Hf       7.93262997       8.02351997      10.71590002      -0.02939171      -4.84676282      -2.91442006
Hf       0.00518850       0.77086303       0.81580398      -2.04515155       0.12413468       0.45938289
Hf       5.91251003       1.36924005       8.22188005       3.83635022       1.68958400       1.33486560
Hf       0.17313504       2.59497999       9.06516995      -0.80420758      -2.16075415      -0.61207944
Hf       7.11303004       4.40154003       3.48332999       1.77265069       1.56945859       0.94793002
Hf       2.79913997       7.03994998       9.21489004      -4.45497849       0.83577396       2.60734618
Hf       1.27364001       3.69845995       3.42813004       3.63512654      -9.88013683       4.31173217
Hf       3.90859003       1.36431000       0.60924406      -2.66124547       0.83740225       0.22916442
Hf       2.03947005       9.38398005       1.57979000       0.39454425      -0.64814529       0.87895137
Hf       9.89954000      10.76970002       4.03169000       0.98007279      -0.28715137       2.55029213
Hf       1.31803997       6.95302998       3.17601002      -6.33410885      -2.04525355       1.60565303
Hf       0.40620196       7.81663999       6.76732005      -0.55640716      -1.22150064      -1.49783327
Hf       3.86304001       3.00505005       4.84732005       0.32620036      -2.80762299       0.17440528
Hf       6.60887001       1.19657999       2.74669001       2.32258189      -2.81530160       4.23631093
O        3.89591996       8.65882001       1.07142005      -0.61604805      -1.65290345       0.77717704
O        4.31915001       7.71600998      10.08400005       3.85796947       1.05739002      -0.79889157
O        1.66237999       6.48947997       5.53133001       3.53633344       2.17054024      -2.16144549
O        3.16935997       6.52409000       3.02905995      -0.68397189       0.35419563       2.21043842
O        0.17083595       2.27270997       2.15257004       0.37620558      -0.28588520       0.21589928
O        9.04531995       3.33963999      10.58829995      -0.08911012       1.17600829       1.10918505
O       10.84629999       0.99758802      10.38499998       2.56601335       2.30875798       1.04926711
O        4.93183998      11.19180004       2.56089995       2.27134134      -0.12609668      -1.48593523
O        6.50313996       6.42217004      10.80610000       2.59434215       0.56192436       0.42717327
O        7.25761003       8.41338003       8.71884996       0.18163720       0.37134116       1.91373415
O        9.85926995       1.09044999       3.74727003       0.13715779      -4.13331589       1.00038984
O        5.69934001       4.37344006       5.31849000       0.12726439      -2.16284825      -2.85374032
O        1.66642005       7.96035999      10.90379996      -0.70874386      -0.14194927      -2.37851305
O        4.10669004       2.94215999       7.01468997       0.08551176      -0.15723040       0.62948761
O        1.61379999       6.62494003       7.83487999      -1.11765878       0.76971369      -0.16418664
O        1.76243995       1.60399003       8.63714996       0.35109500      -1.00217054       1.01372480
O        8.43631999      10.02649996       5.28540995      -0.67071879       0.21121057       1.52803925
O        8.68710004       7.69290999       3.61605001      -3.15580972       7.47134043      -7.85522855
O       10.44809998       1.81600999       7.67053001       2.05690384       2.79473173       1.53096755
O        1.60491001       0.93932196      11.36820001       1.73678689       1.23104664      -0.42622741
O        0.45482504      10.23159995       0.29663600       0.95765800       1.67799993       0.01817048
O        7.61509998       2.18584995       7.75247006      -2.34992648      -1.68960193      -1.62880546
O        3.11996002       9.73575000       9.55296005      -1.19566663      -2.86698606      -1.89796640
O        5.33123001      10.85559999       8.07212997      -0.09614851       0.83536873      -0.26399325
O        1.27841003       4.10378002       9.33255996       0.21498074      -1.44413214       0.40187567
O        5.03816996       8.78449998       4.76821001       1.37592531       1.85979293       0.20007336
O        8.94620001       4.72870004       4.54571996      -2.26030161       0.01913111      -1.18539586
O        5.18268002       6.73284005       6.43567001      -2.04347706       1.04866651       1.55315228
O        2.74302003      10.09100003       3.58853005       0.04574532      -2.55633997       0.10384614
O        2.28494002       8.85323000       6.57578997       0.93023616       1.42369067       0.69614419
O        5.75333003       5.87062999       3.16627996       1.37486335      -0.31880170       1.60071761
O        3.83538005       1.11787998      10.06240005       1.93630270       0.50821244      -0.62243633
O        7.72982004       7.15132000       5.46492004      -6.03547742       2.40691251       1.74258349
O        9.59722997       0.22413503       1.08050004      -1.44079106      -0.06484738      -1.90707991
O        0.76097005       7.87294995       1.57121997       0.40274122      -0.42899736       1.36708722
O        3.94146002       3.25805995      11.10109995      -1.40876035      -1.16890110       1.86045496
O        8.01568002      10.61219996       2.97449999      -3.55628817       2.25675670       3.14801190
O       10.79749997      10.64270000       5.87171000      -0.19583416       1.04207949      -0.16590198
O        3.26462999       2.61673005       2.94876001      -0.08318815       1.40459561      -1.16765331
O        3.48066001       5.27723999       9.19891996       2.84444180      -1.87042706       0.70083767
O        5.08213002      10.89179999      11.23200003      -2.44554045       1.07748805      -3.56634545
O       10.37880002       9.74882998       2.45570001      -0.31363985       0.35382083      -0.02790347
O        9.38565003       3.89266001       2.10438999       0.79793519       1.50219958      -1.30168042
O        5.63435997       1.61093003       1.10799001       2.31698085       0.83419569       0.62160789
O        6.83958006       5.41057001       7.93673001      -0.31389815       1.78561646      -1.17662003
O        0.15609097       9.01657998       8.37918998      -0.20907015      -0.20800918       3.48418443
O        0.56594495       5.03577001       2.69828995      -2.22535398       9.02528838      -3.05245741
O        6.26397000       0.42530705       4.54820003      -0.79020395      -0.53583909      -1.26446047
O        6.84761003       9.36341005      11.35032361       0.61947933       0.67400680       0.06570401
O        6.59035003       8.51846997       2.13145998      -0.21669188       0.30317702       1.01903872
O       10.21540001       6.76519002       6.60906003       0.63421045       1.69289539       0.12488670
O        2.72955006      11.03748455       1.39876996       1.90109437       5.25219316      -3.23619025
O        7.23913995       0.89790903       9.63756996      -2.10402969      -0.75882691       1.59782057
O        2.25862003       3.84388003       5.24292998       0.27442551       0.39111849      -1.49495771
O        5.18951997       3.35629002       9.09480999       2.21783961       0.16114891      -0.82092287
O        7.04380001       4.44454004       1.52399996      -2.69274627      -0.22294062       0.65384636
O        9.31572003       6.35910003       0.01869947       0.71521670       6.72547447      -2.27864898
O        0.12735401       7.92939006       4.33744003      -1.07673698       0.15534554       1.17017302
O        9.53148002      11.06239995       8.90414998      -0.28612544       0.47114180      -0.26433863
O        9.51082005       9.03698996       0.03749446       2.79910875      -3.74729551      -6.38179837
O        3.64148996       1.06843002       4.95076004       0.96717398      -1.95262340       0.45718633
O       11.30104756       3.39688996       4.78426000       7.15347022       2.04963147       3.50650894
O        4.55939998       5.32815996       0.71378803      -2.10615640       2.04362969       3.53683293
O        7.81811000       2.54533005       3.64514998      -3.54005557      -1.11129947      -1.11546039
96
Lattice="11.64998913 0.0 0.0 0.0 11.64998913 0.0 0.0 0.0 11.64998913" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.5954305 stress="0.018754741250060315 -0.002827107387035965 0.010038774559055157 -0.002827107387035965 0.023184945222488672 0.0011573619886389994 0.010038774559055157 0.0011573619886389994 0.03191975035465454" free_energy=-2685.5954305 pbc="T T T" config_type=melt 
Hf       5.37032997      10.00869998       8.98945001       1.18923329       0.51562261      -1.11847409
Hf       9.27311000       7.09051995       5.04164999      -2.16658970      -2.29391590       1.71517952
Hf       3.37001997       2.99547002       9.43970997      -5.00650105       0.98479866       0.30045804
Hf       9.52136999       9.05844998       1.62882005       6.14567839      -2.15425826      -0.69998058
Hf       5.25321997       9.59653001       0.60843105      -1.11499208      -0.81452781      -2.04453015
Hf       6.83010006       9.13473003       4.17296005       0.09581260      -3.21693633       0.00614134
Hf       3.62331997       7.53618003       5.11559003      -5.94920802       1.33168389      -2.17389230
Hf      10.20089999      11.04860003       7.58808004      -0.35169626      -3.02137065      -0.27331034
Hf       8.09965995       4.23389998      11.45270519       1.28217383      -1.36790860       1.07976370
Hf      11.44779996       9.26477001       9.87396005       4.02932279       0.63183963      -3.06058695
Hf       5.25925001       4.58570996       7.01759999      -2.11215515      -3.02766721       0.63790080
Hf       8.68509998       0.91435196      10.36060002       3.21304420      -1.40783233       0.64012009
Hf       2.60822997      11.48119011      10.75599995      -2.81241065       4.20027969      -3.76811751
Hf       5.57038999       6.70885000       1.96503000      -3.48704869      -3.70322480       2.41504136
Hf       6.41797004       7.60397994       7.17962000      -1.39880978       1.24975880       6.32816218
Hf       5.05383996       5.61097995      10.21220001      -1.50703023       3.77396020       0.91971064
Hf       9.75445994       3.41255000       3.40356005       0.77072880      -0.53962515      -1.93872805
Hf       4.06154002      10.79459998       4.43185997      -0.44464938       8.20654286       2.04681447
Hf       8.53383000       7.36453003      10.50580001       0.50583776      -2.10069057      -3.04119368
Hf      11.12739998       0.60912795       1.16255999       0.49762397       6.85250964      -0.60365752
Hf       5.72591001       1.51189004       8.53596999       0.94380640       3.26793182      -1.47191472
Hf       0.34339496       1.90058004       8.86212996      -0.39137364       3.88742558       3.82212273
Hf       6.93945000       4.67514996       4.24664996      -1.95523138      -1.63351504      -1.29220599
Hf       2.66545996       7.89696004       9.28035000       1.97519845      -0.71217174      -7.13374298
Hf       1.42560999       3.31464000       3.26780995       0.03366199      -3.00335340      -2.74025184
Hf       4.06001003       1.79045002       1.45943002      -3.75096979      -0.70507681       0.46417004
Hf       1.54374996      10.04849996       1.78986996       1.02688899      -1.17845022       0.43999193
Hf       9.97773000      10.77830001       4.17159001       1.12609789       0.62695968       1.71680468
Hf       0.69018695       6.76193003       3.17613001      -0.10586584       2.55399622       3.51712352
Hf       0.59626904       8.38104995       6.23609996       3.04977259       1.10179461       1.68630828
Hf       3.73477996       2.27982994       5.52754996       2.66055146      -3.51368847       0.62028458
Hf       7.19827000       0.89503500       3.16222004      -5.50787445      12.66733668       0.22785276
O        3.19733998      10.23939994       0.41597405       1.40696188      -2.07285321       2.60459563
O        5.44287003       8.24868999       9.65146996      -0.33034914      -0.45843195      -1.69553020
O        1.38540005       6.62180000       5.31653999       0.43014324       2.27205300      -2.78071079
O        3.95530004       6.59620998       3.26584996       1.69914799       2.21684892      -0.32245844
O       11.55793697       2.07959995       2.49576995      -0.31047920       0.16855370      -2.07883333
O        7.30755005       2.24185005      10.45760004       1.09063261       0.49193871      -0.35998846
O       10.75519995       2.03063004      10.56379995      -1.44501778      -2.20018265      -0.80740733
O        4.27910998       0.06815919       2.70728995       0.75232120      -0.90065741      -3.39723994
O        7.00205995       5.71900995      10.87070004       0.40857050       2.10689893       1.64349893
O        8.32728000       7.63906994       8.66305995      -0.66659534       0.28134981       2.15686136
O        9.67961994       0.94132996       3.62023995      -1.46403584       0.17092370      -0.08644661
O        5.02448001       3.79476005       5.12487996       1.49712651       3.11343950       0.17000811
O        1.69330996       8.34976005      10.59189995      -4.44817340       3.68629825       7.04867929
O        3.39301005       3.54982998       7.15946995       2.20077374       0.96166517       0.00090333
O        0.74282800       7.92121998       8.53546997      -1.14710136       0.25613457      -0.99000287
O        1.39881000       0.43131405       9.03811003       0.39155478      -1.34128467       3.20122584
O        9.16541995      10.99549996       5.93578002       0.23929061      -0.74139419      -2.13854277
O        8.70812001       8.10069995       2.92729999      -4.17282309       1.16443392       4.94183838
O       10.50140004       1.17253995       7.93247003      -1.08600925       2.24829181      -1.03435880
O        3.54848999       1.60556003      11.01279996       1.16527947      -0.84577484       0.78430642
O        0.25254299      10.90679998       0.08161085       2.86741012      -4.12884319      -2.74248668
O        6.19946995       2.82527999       7.09314004      -0.70772469      -0.17783803       2.20152361
O        3.38560998      10.17069996       9.29319994       1.45002707      -0.22808779       1.03341163
O        6.11700003       9.60539996       7.15732996      -1.20628218      -1.31038156       1.79429859
O        1.53823998       3.58509997       9.25922997      -0.94275583      -2.48315341      -0.40703186
O        4.87099000       9.17653998       4.89574006       3.72685637      -2.82356143      -1.18341881
O        8.95632000       5.00573005       4.60129998       0.74905970       2.68333352       0.92245056
O        4.84672995       6.82408004       6.14077999       2.87635420      -3.63442353       3.48261722
O        2.78668998       9.98865000       3.30915996      -3.51643078      -2.32145213      -1.00943291
O        2.52116995       8.52073996       6.75832995       2.79576567      -0.49288546      -1.60612681
O        6.80836001       6.61896998       4.36428002      -0.14803215       2.47336179      -1.91607405
O        3.58846996       1.34423003       8.52755998       4.00531840      -0.60586255      -0.28653369
O        7.71146997       7.94886995       6.04817003       3.41068367       2.95393513      -5.09595550
O        9.23134001       0.46692201       0.57690898      -2.58704453       1.04285646      -2.10500483
O        0.84699300       8.23308996       1.85874004       0.09858281       1.42505451      -0.56296409
O        4.24289004       4.93529002       0.00184897       0.34592455      -0.19258880       2.55916190
O        7.66839005      10.89020002       3.44521995       1.54261669      -8.58068432       1.66567243
O        0.04343629       9.45392005       4.31546994      -0.53145860       2.10903067       0.37034207
O        3.11159000       3.19390999       2.26898998       1.54419077      -0.05766980      -0.30250310
O        3.14007003       6.03439997       9.46838001       2.05176668       0.33821213      -0.72418654
O        6.29950002      10.62690002      10.88679997      -2.27546096      -0.89370031       0.65638793
O       10.47330004      10.63580003       2.05237998       1.06875933      -0.18941785       2.77309812
O        8.85530003       4.20753000       1.70790006       0.41443156      -0.66246046      -0.86854629
O        5.84516000       1.99259003       1.72286994       5.41324148      -1.28889844       0.54076922
O        6.45983999       5.84237996       8.13614003      -1.99866276      -1.53993636      -1.44122149
O        0.30128596      10.20369995       7.70520996      -2.05847096      -0.47197998      -0.58885696
O        1.33129004       5.22358997       2.58631995       0.24993230      -1.95364381      -1.14538269
O        5.25179995       1.32608005       4.25854996       3.12091993      -0.68350163       0.97549440
O        8.37538001       8.96879003       0.36130997      -5.38114796      -1.13956010      -5.11769414
O        6.12707005       8.87430000       2.24684999      -0.14558054      -0.64411781       1.75748795
O       10.40179997       8.36007996       6.16741000      -4.36392358      -2.25356734       0.00220091
O        1.71164005       1.10560005       0.99438296       0.13203736      -3.61198249      -0.10633299
O        7.02446999       0.22529704       8.28693003      -0.44584076      -0.57901203       1.85734731
O        2.22388996       1.84377004       4.40674003       0.79708218       1.00275964       1.59503845
O        5.07903003       3.79321002       9.67950997       2.55702381      -1.97362992      -3.38022039
O        6.12143996       4.73144003       2.53909999       0.37352952       2.71997322      -1.39204184
O        9.42620996       5.15381003      10.57260000      -0.56327968       1.55507610       0.38316581
O       10.45539994       7.03136003       3.73655996       5.21831793      -1.45966629      -3.74237399
O        9.54417997      10.53179999       9.34955001       0.80213002       0.60133745       1.34927159
O       10.42680004       8.11248997      10.79376118      -2.34173898      -2.09552771       2.01865078
O        4.19872994       0.08791583       6.27228005      -1.31834153       1.25682794      -2.19143432
O       11.48110005       3.61540998       4.15917998      -2.17629368       2.87388061       4.08457063
O        4.89697996       7.55037997       0.26003696       1.16481749       2.10880669       2.26434291
O        8.03779001       3.02604996       4.12539000      -2.76255487      -4.70288969      -0.45524170
96
Lattice="11.75268736 0.0 0.0 0.0 11.75268736 0.0 0.0 0.0 11.75268736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.92159625 stress="0.06409197161342076 0.000994874078991429 -0.0035397813052397277 0.000994874078991429 0.07313729210546724 -0.014544327340368092 -0.0035397813052397277 -0.014544327340368092 0.0676555632898173" free_energy=-2691.92159625 pbc="T T T" config_type=melt 
Hf       5.76060004      11.40920003       9.17115999      -0.03993664       3.92829678      -0.44641058
Hf       9.23420998       6.97909998       4.62847001       1.40056784      -2.76815910       3.27536859
Hf       3.19731002       2.64318996       8.75889005      -2.50968182      -2.29891854       1.80007228
Hf      10.55980005       8.28732005       1.44762998       1.55936116      -1.71182661      -5.18717584
Hf       4.82625000       9.47552003       0.87059900       2.50514934       0.84489358       2.04518896
Hf       6.88914996       8.38236004       3.72499005      -2.53314629       3.66660252      -1.56150023
Hf       3.37770002       7.97888006       4.49894000       4.01522412      -3.09620306      -1.32969207
Hf      10.21460000      11.13049997       6.70471998      -3.01833172       1.28552970       1.81576342
Hf       7.79574005       4.43808001       0.54134899       0.91988145      -0.65666615      -5.14563161
Hf      11.55181031       9.12935003       9.42460998      -0.32847885       0.39944210       0.77942981
Hf       4.25167004       5.49696000       6.94039004      -0.40180105       0.45566163      -1.02165823
Hf       7.92861005       0.40929004       0.41514405       2.68134405      -1.33145142      -2.79834294
Hf       2.55401998      11.19130003      10.42370005      -0.17750083       0.46852058      -0.79415397
Hf       5.06209999       6.40903000       1.37773005       0.93146233      -2.92541880      -4.28666202
Hf       6.97521995       8.38742004       7.78900999      -0.65875592      -0.79986698       0.20997828
Hf       5.01907998       6.46194001       9.99843000      -0.55617251      -2.27704531      -0.14773816
Hf       9.95160001       3.25388005       3.74050994      -2.94892770       1.21163497      -0.81037668
Hf       3.27199000      11.24669997       4.84214997       1.91268143       0.98226983       2.80905623
Hf       9.32299001       6.60850002      10.49310003       0.23250347       0.45242540      -1.97412713
Hf      11.05190000       0.75721801       1.27272002      -2.81515749       1.03204595      -1.33572892
Hf       6.14194995       3.08326006       9.71359998       4.90838949      -0.91250038      -1.27073549
Hf      11.26450000       1.19733006       9.29120005       1.12877397       0.50454951       2.78759124
Hf       6.71472998       4.57717000       4.14323000       2.64995944      -3.50920001       3.33733780
Hf       3.02755996       8.54970996       8.38693994      -2.55147951      -0.35188933       0.77073051
Hf       1.64316003       2.88539005       3.37975004       1.91729890       5.51726915       1.25318139
Hf       5.09154000       1.29849002       1.04425001      -3.20312423       0.96542967       1.35872248
Hf       1.59795002      10.20899996       1.73196004      -1.53038203      -1.21226562       0.75591398
Hf       9.39389997      10.49770003       3.32296999       2.14686193       1.85424636       0.59413568
Hf       1.01838999       6.25689006       3.50588000       0.23695630      -5.49282204      -2.70868070
Hf       0.32823105       8.32444996       6.05014994      -1.89288874      -0.65265925       0.54702712
Hf       4.08106004       2.18945996       5.89901003       3.33738870      -1.81407736       2.22590343
Hf       7.17098999       0.84827994       4.04267001      -0.54759332       1.50014580       4.54611132
O        2.86272006       9.88097000       0.28042206       0.81952414       1.45368819       1.05810669
O        4.83373998       8.11141006       8.76283002       4.77131696       1.89550395      -0.01818972
O        2.44120005       5.94122004       5.18303996      -0.54225832       3.14181825      -1.93703021
O        4.42543000       7.93663996       2.50291001       0.04950220      -0.13604995       1.31275887
O        0.64325502       2.14666995       2.08335000      -3.98924880      -2.88419943      -1.94592481
O        6.51620006       2.77598005      11.62531432       0.07344914      -1.07799037       2.46846904
O        9.71336998       1.27412000      11.04291942       0.57317749      -1.11061782       3.54925454
O        4.74089998      11.15780006       2.18599997       0.94645819       0.62695281      -4.13270577
O        6.95454004       6.10578000      11.63439997      -2.33286656       1.04557360       1.78062492
O        7.95570999       7.47089001       9.17846005      -2.99596785       1.66375422      -2.17237661
O        9.59222998       0.86787003       2.74136004       1.58234022      -0.57362637       0.98538643
O        5.52032998       3.72596000       5.57916006       0.21381031       2.51376991      -2.16255608
O        2.02444999       9.12799001       9.91455002       0.19901803      -0.16193929      -2.31393463
O        3.23482001       3.57541994       7.04514997       0.64719333       1.61399122       0.59282298
O        0.97591895       7.77749000       7.69009996       3.64689309       1.28503270       1.14771708
O        0.84236905      11.50857840       9.61133997       1.15441764       0.34567991       0.42210093
O        8.63018002       0.26155100       5.58288002       2.32658892      -1.18178822      -0.30213422
O        9.01680994       7.92171005       2.88030995      -1.54197084       2.15213130       3.13805099
O       10.77310005       1.04855996       7.58075002      -0.51679657      -0.31318741      -4.78490627
O        3.72645996       1.36754000      10.71780001      -0.04859125      -2.78212301       1.15444716
O       11.63907930       8.32183006      11.28880338       0.20485894       2.16821070       2.28331271
O        7.52597003       4.46838995       9.69808996      -1.72876488      -1.51062798       1.30732520
O        3.71189003      10.81050004       8.89506997       0.65203243      -1.70512058       0.66974139
O        6.75824994      10.35599999       7.95315002       0.57948943      -2.72224093      -0.00837881
O        0.95713204       2.68879004       8.90149998       1.26292930      -2.53556071       1.28811913
O        4.71914000      10.05330001       4.74826998       0.06976940      -2.79690052      -0.56703412
O        9.07748002       4.80335999       4.57439002      -0.29656031       3.04825968      -0.83025189
O        4.72834000       7.26129999       5.87724006      -0.99389492       0.03931705      -0.64670562
O        2.39835998      11.16639997       3.15009994      -1.94796067      -0.14356383      -0.90825605
O        2.35980999       9.26153004       5.28553996      -3.87052146       2.15285783       2.61134950
O        7.07654997       6.54234003       4.33949999       0.41401954      -0.44432422      -0.96157723
O        4.71508003       1.32912998       8.15037997      -0.17804450       2.83528097       0.59181543
O        7.74725997       8.48165003       5.68725998       1.09021533      -1.22244171      -0.14353354
O        9.52302005      10.65239995       1.10394003      -3.35076839       2.50535137       0.55267049
O        2.00624003       7.65901998       2.82378999      -0.03050150       2.82046520       1.20554784
O        4.16890997       5.39421001      11.64208635       2.10784376       3.37930299       1.50587814
O        7.50419994      10.72880005       3.80902000       0.99141891      -4.93216613      -2.18600880
O       10.55290005       9.70658997       5.01461995      -0.95963519       1.04552916      -2.76828089
O        4.01285003       2.36247997       2.09082001       0.52145475      -1.02816158      -0.46879237
O        3.43469996       6.36377005       8.51687002      -1.08583155       0.19211975       0.73887539
O        6.46157004      11.01750000      11.15160239      -0.41675437       0.76384660       2.05324675
O       11.33820005       9.99420997       2.24733994       1.81711880       0.18684558       2.12606279
O        8.82270996       3.74736000       1.91518996       2.53431744      -0.94444575       3.59599850
O        7.05677996       1.17493002       2.08256997      -0.98073705      -0.64658958      -3.44048639
O        5.86420997       5.56724001       7.86698002      -0.21627313       1.01025872       0.97877841
O       11.03409997       9.42251001       7.23687003       1.00856124       0.48896917       0.65339853
O        1.87293999       4.93811995       2.29011996      -0.83291292      -0.94502891       3.61196260
O        5.48334004       0.89194905       5.07230003      -0.44505938       0.56040283      -1.26005036
O        9.30330003       7.83709000       0.15011696      -2.28379857       0.00959919       0.23180151
O        6.56606001       8.68296005       1.64012995      -0.30394269      -0.47078957       1.81116498
O       10.87310002       6.63569997       5.98908004      -0.94098379       2.82355255      -3.99203749
O        0.79407796      11.62297036       0.65686604       2.15075219      -0.71539252      -1.06912029
O        6.99152998       1.19405999       9.34666004      -0.81764926      -0.01138318       0.90721148
O        2.60785998       1.92962003       4.81699005      -1.99428716       0.66474123      -4.99301903
O        4.39862000       3.85030002       9.69674005      -1.40781578       1.19028585      -0.99883782
O        6.08680998       4.70821999       2.39311005      -1.04090776       1.85532142      -1.90608406
O        9.79585998       4.94089006      11.34319235      -2.92955006       0.18472506       0.77942514
O       11.17380005       6.54405005       1.94901995       1.25475288       0.12533451       3.67123535
O       10.27389995      10.85759999       9.09085998       0.11455155      -0.37747742      -0.98982228
O       10.46260004       7.68736005       9.12398999      -1.27485178      -2.06264170       0.73202597
O        2.97724001       0.66912997       6.60545995       0.26947098      -2.90263652      -1.04656520
O        0.06438498       3.76079003       4.55298004      -0.27847701      -1.58381492      -3.15760130
O        4.40691000       8.03365005      11.31120001       2.38159042      -1.65638713       0.72438876
O        8.04811996       2.66177002       4.28916006      -0.62509795       0.53275021      -0.22177168
96
Lattice="11.76983317 0.0 0.0 0.0 11.76983317 0.0 0.0 0.0 11.76983317" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.54229289 stress="0.05256018777002991 -0.0060059171536252145 0.005921079746665594 -0.0060059171536252145 0.04242360741480619 -0.014134076883916045 0.005921079746665594 -0.014134076883916045 0.04144549875958345" free_energy=-2698.54229289 pbc="T T T" config_type=melt 
Hf       5.73520996      11.67300558       9.22925995       3.00936386       1.45954728       0.60065130
Hf       9.17253995       6.84019002       4.54186998       1.75685470      -0.38571768      -0.82139219
Hf       3.05172001       2.35559005       8.85061994      -0.20368006       4.79876586       1.62145526
Hf      10.52289997       8.12905996       1.21918005      -0.75096031      -0.58705290       5.56217217
Hf       4.98996001       9.44697997       0.98381999       0.18589483      -1.47385479      -2.48370674
Hf       6.70823995       8.34437000       3.62911001       0.12124942       3.59464501      -1.49469773
Hf       3.39419002       8.14054002       4.40904000      -2.20488974      -3.78920062       1.25775583
Hf      10.18950002      11.25080000       6.78272005      -4.61767421       0.18889352      -2.26319636
Hf       7.72293999       4.52133998       0.43871794       1.99183740      -3.29122837       2.20493132
Hf      11.52306814       9.09412002       9.27485005      -3.62571892      -0.73808051       0.69068653
Hf       4.04440998       5.52788999       6.78150999      -1.55985428      -3.55744011       2.39972094
Hf       8.18413996       0.41965599       0.36429199      -3.36629697       2.02399168      -2.64975647
Hf       2.66345004      11.05480003      10.44109998      -0.12560166       2.19972347       2.50838690
Hf       5.30833000       6.53777005       1.25191996       1.08287893      -5.06437352      -2.78247852
Hf       7.08356004       8.54510003       7.62574000      -2.78901089       1.25225175       4.08261311
Hf       5.10079006       6.46053005       9.67855003       0.60848112      -0.49902871       2.27533098
Hf       9.94158002       3.09854005       3.73532004       0.83739855      -0.36449796      -3.25556561
Hf       3.19729001      11.11349996       5.02425001       1.83831645      -0.92679461      -0.68847355
Hf       9.23838004       6.57532005      10.32420000      -3.64588216      -2.43100817       3.15267384
Hf      11.15939995       0.68214104       1.25051005       0.02192130       3.01441682       0.34192297
Hf       6.30791003       3.13698998       9.77576002      -3.52863876       2.08431788       0.18809351
Hf      11.36519996       1.03469004       9.33422003       1.25192522       0.02331516       1.92589469
Hf       6.76152999       4.44865997       4.29581997       0.79664774       1.39492109      -5.37550979
Hf       2.72899001       8.67782997       8.69413001       3.96979336      -4.24327802      -5.01850560
Hf       1.56620005       2.94154001       3.20411004      -0.14285066       0.70055887      -1.14938916
Hf       4.65039997       1.37551004       1.04140002       0.99214924       0.36444626       0.74525078
Hf       1.71869001      10.09889997       1.79550994      -5.48715049      -0.73364467       2.60604249
Hf       9.63294004      10.66739998       3.45582005      -1.50010083      -1.95197209       1.94747991
Hf       0.98027304       6.14280999       3.36549999      -3.65593313       3.05995145      -0.22944509
Hf       0.31796805       8.37824004       6.05044999      -0.64235392       2.30132365      -0.11609020
Hf       4.41330998       2.29755994       6.00827997      -1.01313494       0.13420095      -0.45395609
Hf       7.24934003       0.83214498       4.31022001      -2.45594498      -3.40219629      -2.15258731
O        3.03935003      10.06230002       0.47014104      -0.19754767      -0.98518647      -1.25129201
O        5.08614003       8.44838001       8.04798006       2.07116275      -1.43603925       0.17532366
O        1.92411997       6.36942000       5.01032994       0.81769784       1.36828369       0.71179355
O        4.52154996       7.77277005       2.65708998       0.05046041       0.37283089      -0.43319705
O       11.53584018       2.68760998       2.14354002       1.00098345      -3.22836177      -0.86913660
O        6.68334005       2.56563002      11.60728412      -0.32488653      -0.13309529       1.85834419
O       10.04930001       1.10729002      11.35430003       0.26543296      -0.98420657       1.43137903
O        5.16525002      11.27609997       0.80239496      -0.89713163       3.00526072       1.72387788
O        7.23856004       6.09393999       1.35329000      -2.18713598       2.67011465      -0.06210484
O        7.73825996       7.37629004       9.42657002      -2.18089242       1.47746236      -3.09485227
O       10.05029997       0.95589795       3.14190000      -0.37709292      -2.69511277      -0.85556511
O        5.43598996       4.30372000       5.55627001      -3.31045098      -2.55593405       2.00315641
O        1.54171997       9.13762003      10.03979999       2.09077023       1.68284517       2.19558310
O        2.95444999       3.73236004       7.25233004       1.56391667      -1.15263727      -0.04207297
O        0.93331305       7.90174000       7.98098005       0.53404445       2.01974000      -1.35268757
O        1.23794999      11.69500857       9.32786997       0.57486084      -0.96501997      -0.30086639
O        8.77082001      11.53295716       5.13619995       1.95526248       0.42866313       1.61960282
O        8.59065999       8.20298005       3.23225995       2.17302038      -2.08499607      -0.23816629
O       10.80530005       1.04270000       7.52530001       0.79023479       2.51900394      -0.84953088
O        4.12030999       0.78786604      10.80669995      -1.71705088       0.05954561      -1.41900980
O       11.34201515       8.72420005      11.52179994       1.60145608       0.81607372      -3.70395640
O        6.66071996       5.06998005      10.61549996      -1.10764123      -0.16684630      -2.13489240
O        4.09466999      10.35970005       9.25300994      -2.07051459       0.24393901       0.58193311
O        6.73265000      10.69580000       7.93249998       0.81460313      -2.02826692       0.14882336
O        1.15067998       2.37296997       9.48382002      -1.17833223      -0.78175646      -0.39314548
O        4.50585006       9.62421000       4.47657001       1.23180106       1.53033183       0.52239454
O        9.31990002       4.82777995       4.35694001      -2.00648551       1.77751433       1.45592610
O        4.29372000       7.05172006       5.84932002      -0.07061277       4.21352974      -3.69274109
O        2.22824999      11.04599996       3.37629999      -1.05236965       0.19732465      -2.48175435
O        2.02614994       9.44369996       5.62515001       1.59316666      -0.96801749      -0.76382113
O        6.57574000       6.39404002       4.43952999       3.14049472       0.98695845       0.17765876
O        4.85063002       2.02880004       8.02159998       1.29468243      -2.49996250      -0.19423799
O        8.12235999       8.27538995       6.05622003      -0.31644195      -1.30737868      -0.82520272
O        8.83121996      10.82319997       1.40580006       2.08865419      -0.01891497       0.98054642
O        1.34183996       8.10656005       2.85992999       3.33484887       0.64016760      -0.48409585
O        4.18628002       5.70506000      11.28856516       1.99124232       2.92650752       1.56214277
O        7.46986998      10.09619997       3.67059996       0.78233652       3.34630617       2.38762694
O       10.81040004       9.81667997       5.01193005      -0.47012721       1.21090995      -0.90752095
O        2.91142995       1.91536003       1.92731995       1.94040367      -0.90375430      -0.96094462
O        3.20682004       6.78701003       8.67451005       1.28719738      -0.13413943       0.57759588
O        6.83984999      11.47120002      10.94110003       1.14752958      -0.43842720      -1.01575257
O       11.38421518       9.87393997       2.19249994      -1.14717400       2.80481814      -0.07768898
O        8.93100002       3.70618005       2.03167000      -0.43397514      -1.04791147       0.78062455
O        6.34767994       1.26794000       2.58142996      -0.01613522      -0.13644082      -2.02280328
O        5.54580003       5.37667000       7.89062998       0.27304583       0.75395761       2.54770221
O       11.28730002       9.95881000       7.30871001       4.84921241      -6.21245896       0.60942490
O        1.51545006       4.81004999       2.19445997       1.41602865      -2.38670452       1.37777572
O        5.49989003       0.87195797       5.08568995      -1.01653056       0.40920058       1.64540574
O        9.13857998       7.18884002       0.45263801       0.00236330       0.04408524      -2.30600651
O        6.59180005       9.32805005       1.75096995       1.14835926      -3.03671173       1.84797773
O       10.87060003       7.07357004       5.38937000       0.29277715      -0.19765023       1.18892133
O        0.98959898      11.75468304       0.38353696       0.01179746      -1.04280718       1.39618982
O        7.27109998       1.63125003       9.26590003      -0.79215631      -1.18767626      -1.15082943
O        3.06940995       2.25908000       4.67088995      -0.73758428       0.17239329      -0.62947439
O        4.14016005       3.57158000      10.00750003       0.56576895      -2.51528910      -1.43203320
O        5.71349002       4.79639004       2.56787005      -0.56693764      -0.91645689       1.12213408
O        9.18521994       4.61488003      10.95799998       0.55825852       1.27807952      -0.88374252
O       10.83870001       6.73427000       2.91419998       0.02110695       0.03830020      -0.99398690
O       10.42869999      10.88460001       9.11862999      -0.49053053       0.40532990       1.46847674
O       10.41800004       7.35636995       9.22707006       3.80654330       3.24796322      -2.22716688
O        3.09220000       0.18662200       6.58214997       0.23103107       2.73410027       3.07508043
O        0.21338096       3.16650001       4.62963998      -1.06286846       0.50555200      -1.52123562
O        5.58344996       8.04562997      11.33310916      -2.01570750      -0.56379340       1.07139101
O        7.98278001       2.48008004       4.66307996       1.28272186       3.66895949       0.15039018
96
Lattice="11.82798705 0.0 0.0 0.0 11.82798705 0.0 0.0 0.0 11.82798705" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.04142379 stress="0.04532342420134758 0.014324882963614895 -0.0020882500634227205 0.014324882963614895 0.03787987286925714 0.013269382940680094 -0.0020882500634227205 0.013269382940680094 0.0407499231497961" free_energy=-2684.04142379 pbc="T T T" config_type=melt 
Hf       6.24688997       0.35488598       8.82395003      -3.37312031      -1.86474408      -2.74676228
Hf       8.82883995       6.89823995       4.55834996       6.49911835      -5.50885652      -1.35997246
Hf       3.25308002       1.55267003       9.32166995      -1.12773987       0.33657421       1.90013794
Hf       9.78916002       7.94989005       1.18663003       2.83230650       3.06113515      -0.98328978
Hf       5.01814995       9.82490999       0.65469198       5.48176451      -1.45662054       0.49282368
Hf       6.86958003       8.83991000       3.58688001      -4.22635791       0.75109407       2.38773078
Hf       3.65565999       7.86092005       4.26971999      -3.03331173       1.94376834       2.60985509
Hf      10.17990005      11.32980004       7.13975006      -0.13397027       6.16897748       2.87586886
Hf       8.15835005       3.99970006       0.00581712       3.31985404       1.27173830       2.17848838
Hf      10.93830006       8.93053001       9.57360998       3.01800999       3.81218947       1.78074600
Hf       3.95185999       5.54260005       7.33195000      -5.38627565       4.35611055      -0.25118424
Hf       8.60043999       1.25007003      11.12609999       2.70261223      -4.00422156       0.27859870
Hf       2.67799998      10.51889998      11.29739999      -3.16668219       3.01572331      -3.80532627
Hf       5.84388006       6.43419005       1.24070001      -2.28963497      -0.75889721      -4.19208950
Hf       6.81247001       8.50020998       7.21739003      -2.41193605       0.91733968       1.85309751
Hf       5.29702005       6.93559001       9.68500998       1.30130991       0.94618756       2.02741002
Hf       9.73405000       2.88110000       3.18878994       0.65811469       1.49871305       1.11968124
Hf       3.71148005      11.31709998       5.95602995      -1.60422443      -1.21646110       0.20589568
Hf       8.72236997       6.08686996       9.82419002       5.25997049       1.22768636       3.71621954
Hf      11.32219997       0.45036397       1.22819002      -0.21357615      -0.89124395      -1.48612250
Hf       5.65059005       3.67196002       9.88449005       1.45902148      -2.39552769       1.53857223
Hf       0.09003783       1.12020003       9.70380004      -4.13255023       0.23782902      -2.28283055
Hf       6.59849995       4.15039997       3.71440996       2.57369835       1.05815242       2.07595357
Hf       2.67011000       8.31566996       8.16710004      -2.30384641      -1.95591202       5.11131041
Hf       1.89821001       3.40793995       2.97661998      -4.01136729      -2.66317849      -2.44884197
Hf       5.30313004       1.93483998       1.48378999      -2.05761110       2.50787989      -2.52795991
Hf       1.62829996       9.18056999       2.24602001      -5.55143484       0.22727143       0.39162680
Hf       9.96908002      10.75039995       3.91897002       1.91606812       0.30012349      -4.00343411
Hf       0.08891701       6.16653004       2.91312995      -1.87966986       0.10669860      -0.93949220
Hf       0.66502396       8.86731001       6.20545996      -2.83820819      -2.37047301      -1.32313650
Hf       3.71223999       2.77562002       6.08783998       0.50943763      -3.20886894      -1.34816425
Hf       6.93753004       0.53093397       4.35962003      -0.88535326       6.78037517       8.06476712
O        3.26460001       9.32188995       1.11899996      -0.88066420      -0.81434600       0.01480621
O        4.57037997       7.84843005       7.86929995       5.52305833       0.32733583       3.38957444
O        1.76076998       7.50035995       3.57710997       2.03332998       0.14960814       0.89382524
O        4.67499000       7.77360999       2.70684004       2.99897548      -0.64936888      -1.57354538
O        0.38311997       1.73101999       2.43388002       3.44913254       3.36619165      -0.16110828
O        7.10905005       2.14782997       0.12662499      -0.87791029      -0.20416660       1.78788476
O       10.82160005       1.51929997      11.28340003      -0.19604975       0.12605272       0.14924482
O        4.37097004      11.55051004       0.31451706      -0.38538392      -0.80978333       0.58308005
O        7.29941002       5.43172994       1.21253001       1.89845846      -0.26721405       1.08254591
O        7.25541997       7.34887005       9.10381002      -2.92478934      -0.12944061      -1.93628921
O       10.20030002       0.90691800       2.78215995      -2.84194201      -1.83042255       4.05605944
O        5.12371000       3.87987995       4.97333997      -2.07337120      -0.34960968       2.17001038
O        1.14402999       8.71827004       9.58752004       1.28257799       0.83317933      -0.16179393
O        3.09508000       3.88440001       7.61800998      -0.37298863      -1.84755572      -2.42633246
O        1.40950006       7.14172001       6.72733997      -0.43823915       4.24973873       0.56954642
O        1.77492004       0.28132501      10.24160004       2.23585585      -4.27859971       1.43210720
O        8.39012998       0.41788101       6.16497004       0.48729993      -1.35123045       0.44494999
O        8.66098000       8.68375999       3.60810994       2.84798787       1.18983416      -1.02170095
O       10.70459997       1.25396001       7.92288002       0.91786810      -0.59922551      -1.17069959
O        4.20363005      11.61101103       9.32630995       2.26647154       1.14618506      -2.27393400
O       10.06850005       9.17099996      11.25259404       0.61491837      -0.72659773       1.43239587
O        7.14572000       4.81799001      10.46319998      -3.07517849       6.62225037      -1.86514320
O        3.79666000       9.43445998      10.18179998       0.38703066      -1.94677217       1.87958989
O        6.80423005      10.25890001       7.98309003      -0.15103443       1.54826373       0.44413585
O        1.40142000       2.48030002       9.79926006       2.57381467       1.14027206      -1.83101474
O        5.90804996       9.08033998       5.58163005      -0.96436009       0.71576242      -3.52403700
O        8.33827999       4.68293994       4.47014003       1.24582298       0.17702616      -0.41946858
O        3.92317002       7.04323002       6.00099003      -0.20699827      -1.62786006      -3.76455184
O        2.87200002       9.99488999       4.16400002       0.87924680      -1.45513744       0.40116223
O        2.24873997       9.76101000       6.95596005       1.19187606       2.11213790      -2.12989150
O        7.06194000       6.57331001       3.96312000      -5.39343282       2.27762634      -3.48222062
O        4.98998999       2.24266003       8.36971002       1.03277090       0.29218748      -0.50590627
O        8.08833002       7.68265999       6.09194997       0.44659764       1.08810423       2.49076134
O        9.52606998      11.62986306       0.70992004      -2.14029176       1.88289242      -1.61455437
O        0.21824801       7.83209004       1.65936001       0.69014678      -1.61308056      -1.04036779
O        5.06621002       5.18016995      11.63519003      -0.82783597       1.59769049      -1.08970461
O        8.00319997      11.05440003       4.02512006       3.44431264      -6.18193567      -2.72393790
O       11.15960004      11.31889996       5.34863999      -0.60170304      -2.07799253      -0.09791387
O        3.46220995       3.04985001       2.11769995       1.71870349      -1.76500631      -0.95596413
O        2.79304998       6.44835004       8.83904999       3.06460415      -1.65237872      -0.68684317
O        7.27982004       0.01159947      10.26880003       1.30886212       0.33589247       1.38444041
O       11.06009603       9.63231003       2.41879000      -1.98470865       3.89844566       3.79568901
O        9.43273002       3.32648995       1.40787004      -0.61471795      -0.79667598       0.15851320
O        5.75246001       1.32167004       3.17713997      -3.82895491      -1.48269905      -2.71298613
O        5.28939999       5.07235004       8.48289002       3.32209830       0.63773673       3.14319051
O       11.38680006       9.71981005       7.63713998      -0.01140668      -2.63174624      -3.71177308
O        1.17922003       5.13909005       1.59175006       0.25198009      -0.75325337       4.46667548
O        5.18654003       0.76680402       6.09473002       0.10855577      -0.96314741      -1.79390869
O        8.85614001       6.91607999      11.80409996      -1.14902846      -1.06942981      -3.30414666
O        6.59847996      10.14260002       2.14802005      -3.14507991      -1.74639494      -1.90817657
O       10.83129995       7.37277004       4.78503996       1.23146958       0.69034271       0.34282742
O        1.03914000      10.80440003       1.11754997       2.08985506      -0.49596856      -1.03534476
O        7.91607005       3.11549001       9.76588006      -0.61437801      -5.99098707      -0.42211404
O        2.33961996       2.49253998       4.74325996       1.05247959       2.65786272      -0.24793158
O        4.59218002       1.86404002      10.75319999       0.18710755       3.31624092       0.77011856
O        6.01185995       3.62754995       1.92267998      -0.59804276      -0.25564590      -0.03378119
O        9.74520000       4.64707004      10.72820000      -2.41142106       0.31727192       0.09423383
O        9.61115000       6.52599002       2.45592006       2.05018510      -0.27838043       1.14073647
O       10.77779995      11.17979999       9.25292001      -1.01428249      -1.24800495       0.88337122
O       10.53010002       7.17220002       9.41646996      -3.92294890      -4.08942226      -1.41205768
O        2.62354002       0.83045397       6.53782995       0.82120497       0.45007954       1.02278907
O       11.02010005       4.35384004       3.55405995       1.42932416       0.01467807      -0.08218874
O        6.14810002       7.77139000      11.43794900      -2.86840928       0.14960305       1.73689676
O        7.57853999       2.44776005       3.91372999       2.52715328      -1.56157519       0.04999353
96
Lattice="11.88982017 0.0 0.0 0.0 11.88982017 0.0 0.0 0.0 11.88982017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.33336093 stress="0.05529110996250034 -0.00363075691810769 0.007261010889168506 -0.00363075691810769 0.04276505514466187 0.003709195167903926 0.007261010889168506 0.003709195167903926 0.04551051101569039" free_energy=-2686.33336093 pbc="T T T" config_type=melt 
Hf       6.97651999      11.84164868       7.97020006      -1.13091660      -2.46264896       6.36057557
Hf       8.85410998       6.76791000       3.61544998       3.54214146       1.74062808       0.54341473
Hf       4.02912001       1.17690006       9.99094003      -3.09050120      -0.62184845      -0.11924407
Hf       9.87084999       7.91677006       0.82928404       2.10576719       1.52915249      -1.42144701
Hf       4.91322004      10.14399995       0.30889099      -0.07434125      -1.33184708       0.17822346
Hf       6.49102998       9.75243000       3.98781002       2.25729258      -4.00575496      -3.38531802
Hf       3.51417998       7.61383004       4.33409996       1.25259868       1.47501655       0.77432511
Hf      10.39569995      11.72966215       7.34589996      -5.45205349      -2.77418126      -0.67675562
Hf       9.16815996       4.24374006       0.99823304      -1.75440596      -1.36781370      -1.27407050
Hf      10.62240006       9.06418003       9.93632997      -0.31232649      -4.22904319      -0.89056881
Hf       3.37613001       5.69367997       7.69070998       1.94926015       1.02790578       3.49846694
Hf       8.67684001       0.73282800      10.40870004      -2.93355135      -2.44983346      -3.44129914
Hf       1.96078996      10.47089997      11.39539995       1.90294748      -4.87013835       2.77995725
Hf       5.48741002       5.59408001       1.59688001       1.41181519       0.77354453      -0.49073525
Hf       6.36396002       7.96613005       7.15536000      -2.36206862      -0.17383157      -2.03291474
Hf       5.15729998       7.42772998      10.03520001      -0.90520864       1.26816900       1.82320216
Hf      10.03359999       3.05480001       4.54845998      -1.78268447       3.69435229      -2.31726500
Hf       4.15977998      11.33340001       6.47382006      -1.83703307      -4.50465121       4.90292126
Hf       8.92056004       6.04764003       9.88331005       3.33581417       2.24701087      -0.69236871
Hf      11.13890003       0.99252997       0.37665405      -1.78058919      -1.38179940       2.18926041
Hf       6.49441001       3.75886998       9.46577999       1.01969426      -0.11018340       3.65656302
Hf       0.69445895       1.04413000       9.45665004       3.06090541       1.66770745       0.02790178
Hf       6.54649004       4.13921998       4.61361001       6.72765379       0.23770686      -3.30430385
Hf       2.13781999       8.58788002       8.31309997      -0.62412424      -0.90451170       2.45231444
Hf       1.60204995       2.50525003       2.17303002       1.56657345       4.10889243      -0.86514918
Hf       5.14130996       2.40397004       1.22996004       0.68119184       0.07473204      -0.31482825
Hf       1.08223997       9.26705996       2.61076005       5.65824353      -2.71209949      -3.78373655
Hf      10.39770005      11.20530004       3.75962998      -3.45219461       4.96422510       5.62404107
Hf       0.01638405       5.54524995       2.89915002       0.45273062      -0.30647797      -1.18682090
Hf       0.11074595       8.67678995       5.16299996       0.88213590      -2.00954287       1.32901482
Hf       3.45666000       2.77971000       5.59632006       2.12273626      -0.33155518       0.21737126
Hf       7.32844000       0.79385797       5.01757997       2.97512342       2.22461451      -0.76981449
O        2.65668995       9.72582998       1.53338005      -1.30182225       0.02137711      -0.03791869
O        4.27546995       7.64264003       8.20505004       0.50817262       1.25343745       1.91703246
O        1.33999997       7.43095997       3.41572002       1.06221655      -0.87213981       1.09707257
O        4.29597002       6.34850004       2.97445004      -0.40718858       2.58975156       1.89658249
O        0.02286401       1.01300994       2.16604000       1.27392471       1.32372141       1.33881233
O        7.91336006       3.50751003      11.64073712      -2.20546913      -1.17550931      -0.85582432
O        0.00907978       2.13496001      10.99350001      -0.55729065      -1.00265170       0.56653454
O        3.77688996      11.88130004       0.03277988      -0.51403490      -2.43625869      -3.69893666
O        7.43096996       5.36930998       1.44581997      -0.78370333       1.15030404       0.57154077
O        6.95548000       7.09320002       8.73665995      -0.15406341      -0.21658150       1.12831965
O       10.38309995       1.26124002       4.98344001       0.24496638      -3.69369690      -0.53569600
O        5.37044998       3.92035003       5.92319000      -5.18112893      -1.39869761       1.44970076
O        0.71042199       9.16375002       9.69972005       0.05055421      -0.64289433      -0.00683088
O        2.54913999       3.97391997       6.56016999      -0.32451795       2.71346880       1.51138393
O        1.07488005       8.00160000       6.57655000      -0.23073879       0.15017569       0.43161160
O        1.85870004      11.31496520       9.84644994      -0.21324275       5.44102801      -4.15743115
O        8.40172003       0.46825096       6.63541995       0.48783832       0.01943703       1.33746736
O        8.14751996       8.29964997       2.85708003       0.96490885       2.45544075      -3.27844935
O        0.10708305       0.37596503       7.70491998       6.40857393       2.18217716      -0.30613453
O        4.66279998      11.63855914       8.68547000       1.25883920       1.88821957      -1.79630599
O       10.66910006       9.59855005      11.81974169      -2.30151366      -1.58396183       0.98276347
O        8.39347005       4.44672997       9.15032000      -2.91284400      -1.91144485      -1.65898111
O        3.40254004       8.75980004      10.79910003      -0.37857118       2.00095457      -0.04151208
O        6.28715999       9.75223001       7.67208006       0.37555133       1.55339688      -1.77706406
O        2.25746998       2.35690003       9.63127000       0.50253359      -3.82253709      -0.91138798
O        4.80968004       9.30099006       4.77245004      -1.39311565       1.30053082      -0.45593503
O        8.51112005       4.19472000       5.61979995       1.78676143      -2.28768900      -1.57616475
O        4.31793004       7.24169996       6.13635997      -1.70730320      -2.84965553      -3.80902311
O        2.07473997       9.53867006       4.46773000      -2.77736980      -0.55559579      -1.50704196
O        2.70300996      10.11760003       7.40087005       2.45357079       1.76456114      -2.13255402
O        7.51827001       5.83185002       4.15872999      -5.94955122      -3.73774380       1.10542718
O        5.49121999       3.11227005       8.20625995      -1.74964670      -2.44992799      -2.00400630
O        7.08948006       8.02269005       4.94416996      -0.52962044       2.61818524       2.65472749
O        8.97710006       0.97422499       0.32815797       3.71974825      -0.55389062       2.42881474
O       11.82987598       7.50113999       1.10462006      -2.19622442       0.72705180       1.56981444
O        5.08104997       6.67274994       0.00767987       0.42967323      -1.85989028       1.11230737
O        8.10469996      11.06110006       4.41305003       1.26939102      -1.68564784      -2.43779589
O       10.84790001      10.42890001       5.65071004       0.41392178      -0.58636278      -3.47801807
O        3.29541002       2.45591001       0.80639602      -3.78677326       0.57187145       2.86077699
O        2.09918996       6.61651003       8.77502995       0.77029172      -1.86322958      -2.08278159
O        7.77968994      10.82309998       9.62103001       1.28675189       3.35624049      -0.70872424
O       11.15959997       9.93337999       2.75832996      -0.16064505      -0.93630336      -0.30257063
O        9.95948004       3.11772998       2.50898997      -0.49080001      -0.98188406       0.78756711
O        5.26439004       0.78735602       1.94843001       0.53753924       0.63978017       1.11096825
O        4.74091004       5.37349995       9.37304998       0.17105776       0.02765575      -1.20378227
O       10.19850003      10.07240004       8.46022996      -0.05769936       2.24535030      -2.45051922
O        0.95215701       4.45556006       1.50015003       0.18555876      -2.16024783       2.81815938
O        5.94963997       0.47972499       6.24614997      -3.48854046      -0.86354252      -0.28018458
O        8.92202998       7.87946004      10.93940002       1.68325382      -0.67768280       2.23669227
O        5.89203998      10.42389999       2.00736999       0.38309685      -3.10112627       1.69035618
O       10.88249998       7.19314003       4.19537001      -0.14581832       0.92865520       1.34939890
O        0.35857605      11.24990006       0.26934200       0.16585821       1.52979757      -0.58638711
O        7.24624995       1.42508995       9.38631997      -1.06064024       1.42787558      -1.90436775
O        2.74049999       2.87007002       3.76664997      -1.07809090      -1.24030778      -0.43546777
O        5.23994006       2.16188998      10.96810003       1.82685691       1.81174320       0.87115169
O        5.35234000       3.84130995       2.97729004       0.45735361      -0.18036267      -2.52835730
O       10.21070005       4.90911996      11.42416820      -1.27752524       2.38661355      -0.65400484
O        9.94573006       5.59597002       2.28328005       1.21932438       3.28481461       1.40897839
O       10.13309995       0.76597206       9.12060995       0.67779230       0.85412041       1.46993214
O        9.99750999       7.00075001       8.60678995       0.12048516       0.40293896       2.21487122
O        3.12813000       0.90234806       6.57115000      -0.53959821       3.29960394      -2.13883012
O        0.01587885       3.88518006       4.14877000      -1.02362208       1.77535809      -0.43039523
O        5.96460997       9.07668004      10.95600000      -0.53382084       0.73074749       0.76433159
O        7.66450006       2.36932002       4.05506003      -0.69645807       0.41518256       0.09537420
96
Lattice="11.93905372 0.0 0.0 0.0 11.93905372 0.0 0.0 0.0 11.93905372" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.09411526 stress="0.04207116623405919 0.005929147989474895 0.011016969634213253 0.005929147989474895 0.0348588175266925 -0.004150396799998045 0.011016969634213253 -0.004150396799998045 0.059977385765383404" free_energy=-2688.09411526 pbc="T T T" config_type=melt 
Hf       7.26232998      11.30769567       8.06349003       0.79442031       7.34924246       3.45985744
Hf       8.76583997       7.20917003       3.68141999      -1.28771745       0.95604146       0.77556542
Hf       4.13387001       1.37122002       9.81835996       2.05634814      -2.98761794       0.94666370
Hf       9.83597998       7.90715003       0.88039298       0.22551851      -0.54578683      -5.49432302
Hf       4.73664000       9.99599995       0.88386200      -1.16384135       0.63659346      -1.29192281
Hf       6.70058998       9.68377005       3.86501004       2.92248947       3.21215644       8.57336171
Hf       3.19638005       8.18585005       4.63677005       2.16888019      -3.85404095       1.38285258
Hf      10.59660002      11.66999174       6.81413002      -0.46224402       4.08565260       1.16300985
Hf       8.53065995       4.50546004       1.04558997      -0.57257796       0.96482314      -2.83925679
Hf      10.49820001       8.80627002       9.24887999       4.18045745      -1.70632992       1.55543000
Hf       3.77383997       4.79083996       7.93728003      -1.75343908       0.93939468       2.70914636
Hf       9.07839998       1.04409998      10.79159998      -1.86626913      -2.80962975      -1.52035013
Hf       1.70695003      10.58070006      10.43690001      -0.00011513       6.39748364       2.38969390
Hf       5.81014002       6.63550996       2.29807001      -0.43348811       0.85248036      -1.72769247
Hf       6.05163997       8.01615001       7.08881995      -3.12092246      -2.27434693       0.24675964
Hf       5.45097997       7.14166996      10.39980000      -1.63191070      -0.09094291      -3.61553779
Hf      10.08009996       3.58818004       4.31820005      -0.16945911      -4.04666422       3.57572459
Hf       4.28218004      10.80380002       6.72470997       1.55242835       7.18177008      -1.30025936
Hf       8.40408998       6.21957004       9.81601000       5.30238337      -2.50426599      -0.85884052
Hf      11.64259997       0.69211996       0.46604801      -0.08077999       1.20416038      -0.03045049
Hf       6.53873999       3.01844004       9.87615000       1.34765413       1.70967791      -1.46681130
Hf       0.66848505       1.63786995       9.12745003      -0.73910472       2.79812253      -0.77256320
Hf       6.56227998       3.48026998       3.92113004       1.33458907      -0.77611870       2.54751939
Hf       2.25658001       8.20951003       8.33468003      -2.43772460      -0.05357059      -1.40385566
Hf       1.29504002       2.67135002       2.48194994       0.87497689      -3.70183196      -0.50091225
Hf       5.18277999       2.23397998       1.50153001      -1.05703495      -3.33205192       1.23571690
Hf       1.02264000       9.28106995       1.83689994      -0.24803094      -1.07055777      -0.08612410
Hf      10.48189997      11.72209998       3.26435004      -0.63335829       0.04276553       3.20113898
Hf      11.75345277       6.02214000       3.21647002       2.67633139       2.30619555       1.00106187
Hf       0.03259624       8.91357000       5.03786006      -1.29479905       0.24050756       3.58355272
Hf       3.10527003       2.49413005       5.64584001       3.89396228      -2.02793345       5.26771445
Hf       7.82333000       0.86386802       5.34663001      -0.96697501      -2.28502897      -1.04889287
O        2.83976995       9.57496003       1.50922999       1.88066133      -0.15865290      -0.28309766
O        4.36015006       7.92000004       8.63295997       3.32444696      -0.25774889      -1.15146243
O        1.54486997       7.37608003       5.01564005      -1.18013463      -1.12232388      -0.05938906
O        4.10628996       6.98440003       3.09384006      -1.15101996       1.26786436       0.93729300
O       11.64100002       1.22836996       2.71091998       1.84058770      -1.94379345      -1.85757475
O        8.13520996       2.55687001      11.42072173      -1.00210950       1.19293053       0.90516835
O       11.66377675       2.57131006       0.62877599       2.49723391      -0.63918027       0.26527877
O        3.62984005      11.56599996      10.98210000      -1.02736134      -0.85551499      -0.53053997
O        7.64678996       6.12033000       1.71309005       3.29825094      -0.17760635      -1.78287960
O        7.03282997       7.10938999       8.89552997      -3.51317523       1.62494799      -1.41116619
O       10.41580000       1.68097005       4.69852994      -1.67546603      -0.22100698      -0.15344905
O        5.05800005       3.35305996       5.44909002      -0.78642072      -0.21291408      -2.47780072
O        0.25379694       7.81310002       9.04941004       0.17619785       3.31251079       0.54000502
O        2.21544997       3.56390997       7.45298998       2.62130707      -0.33921350      -1.62679135
O        0.33536396       9.28341001       6.83627995       2.65509430      -1.48671914      -1.19337932
O        1.12949000      11.87050003       8.97327004       2.30579274      -4.31945006       0.89148844
O        8.68786995       0.60584406       7.13896004       0.27058122      -2.69112679      -2.45207725
O        8.92639003       8.70340003       2.34174999      -1.29507093      -0.66464520       0.60415507
O       11.49497477       1.21952001       7.58866002       0.87252883       1.43627971       0.28960792
O        4.82213998       0.38579596       8.09144998       0.41403077      -2.94059175       1.34912230
O       11.03149998       8.96320996      11.33520002      -0.85017349      -0.15338554       1.98122607
O        7.56625996       4.30646002       9.02989005       0.79209176       2.68732618       1.61806725
O        2.68806004       9.22407004      10.02949998       1.85071216      -4.51524774      -1.28712203
O        6.55965996       9.64663996       7.92441999      -1.58854194      -2.85573132      -1.10543174
O        2.52313001       1.99286995      10.19080006      -5.39648306       1.13423367      -0.78095908
O        5.07672001       9.37909006       5.44273999       2.48303653      -0.29412190      -2.22935235
O        8.14162004       2.73482006       5.42053001      -1.12460458       3.27919175      -2.59388354
O        4.32354003       6.71964005       5.75087002       0.68438176       1.68474236       1.93475157
O        1.37894005       9.30725003       3.74617001       3.62495932       1.56946485      -2.18570055
O        3.16955001       9.34049002       6.72584001      -3.16391439      -1.99762631       0.50424927
O        7.12780001       6.09419995       3.90243002      -1.33198919      -1.70126339       1.47016681
O        4.58700999       2.94164005       8.62963996       1.09320507       1.19737380       0.36776582
O        7.82442003       8.36240000       5.16717995      -1.99726368       0.53088805      -1.69392538
O        9.81021001       0.12585601       0.62324702      -0.65765795       0.76749733      -0.27464373
O        0.75711497       7.04197003       1.87631995      -0.39816862       2.79763617       1.04182310
O        5.66442004       6.79275004       0.26807498       0.24273003      -3.84963373       3.95035513
O        8.23611000      10.93510001       4.08494998       1.61792114       3.15867791      -0.33830095
O       11.35959999      11.05959998       5.26518000      -0.26688567      -0.95331907      -5.81834104
O        3.24158000       2.50191001       1.94247998       0.34047830       0.51935180      -0.10489958
O        2.27689001       6.39586999       8.37058995       2.63973067      -4.38672972      -0.69269794
O        8.05418999      11.27309999       9.94356995       0.85931702       1.38238000      -0.90034939
O       11.18389998      10.01909999       2.78024004       0.53459416       0.61151888      -1.49574584
O        8.90242000       3.47615005       2.61081997       1.45117663       0.51893791       2.62045333
O        5.49386004      11.59435676       1.58737002      -0.24843435       0.73678553      -0.12715407
O        4.92318998       5.20244003       9.83607000      -0.97463519       0.92745003      -1.54484954
O       10.50079997      10.15150003       7.78292000      -2.93162724      -1.26063454       3.34430800
O        0.34408604       4.23950998       2.60101001      -1.18216402       1.92937298       1.89409630
O        6.26546997      11.68861368       5.99310995       1.80353517       0.46281155       0.30815164
O        8.69449003       7.48647998      11.22849998      -0.30906656       1.94359132       1.78142935
O        6.06032002       8.85586998       2.46554998      -2.54688264      -3.40979205      -5.09266692
O       10.46899995       7.63476005       4.53370999       1.30531357      -1.56074952      -0.77411457
O        1.10231003      11.14458467       0.33490705      -1.30219735      -0.56202590       0.86096494
O        7.52178997       1.75502000       8.87193995      -0.98213484      -1.71234625       1.80092189
O        2.02081999       2.02308996       4.35045006      -3.86808157       1.56066089      -4.88835999
O        5.09411998       2.34362001      11.60350005       0.82046943      -0.51039643      -3.29532153
O        6.36016995       3.79823002       1.89206004      -1.40136604       1.24969171       0.49862579
O        9.58822002       5.15092003      11.46039998      -1.89718749      -0.54894379       0.63522729
O       10.23619998       6.26577000       2.07493005      -1.66427743      -0.28053582       0.94408836
O       11.07779999       1.05136000      10.31519998      -0.59876077       0.35749225       1.41148083
O        9.72725997       7.24889998       8.66870001      -2.79599193      -2.45358128       0.18279874
O        3.38049005       0.46160704       5.77691005       0.63924245      -0.00607456       1.18586320
O       11.10570001       4.77438997       5.57166004      -1.86755872      -0.98047288      -4.84118160
O        5.35751998       8.76840997      11.47079997      -0.61452296       4.00778199      -0.52554053
O        6.59115005       1.67234003       3.21245002      -0.75892630       1.36335868       1.79423896
96
Lattice="11.9693712 0.0 0.0 0.0 11.9693712 0.0 0.0 0.0 11.9693712" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.99505604 stress="0.058529506911152156 -0.0024947725850625524 -0.009897436614748536 -0.0024947725850625524 0.0696497338004347 0.004093767163276286 -0.009897436614748536 0.004093767163276286 0.055920114441105694" free_energy=-2688.99505604 pbc="T T T" config_type=melt 
Hf       7.67426995      11.79578324       8.68017997       1.29188301       0.00670832       2.92560544
Hf       8.83896996       7.26447004       3.65234003       1.65937116      -0.47112644       1.45323526
Hf       3.63922998       1.21000001       9.48017002      -2.37413254       1.41819715       0.99629792
Hf       9.19708002       7.75112002       0.47564797       1.80334786       0.36325906      -0.30051179
Hf       4.72913004       9.96283000       0.85005397      -2.63582056      -0.13036539      -0.15721188
Hf       7.05021997       9.99246006       4.61297005      -0.05043504      -2.29480231       0.64469537
Hf       3.11013997       7.66732005       5.22452999      -2.22108658      -2.52471996      -2.70517976
Hf      11.09359996      11.46648322       6.85968003      -2.20102156       5.97567744       2.54034295
Hf       7.95135000       4.56365995       0.88847098      -2.49485939      -0.40031543       1.18941428
Hf      10.70259998       8.63963002       9.16398004       2.58554448      -3.18026181       4.07114499
Hf       3.95711003       4.65588000       8.17044000      -2.07614843       2.14571874       2.18473447
Hf       9.07327998       1.09808998      11.40160001       0.29413320       1.90812686      -6.79525910
Hf       2.02664998      10.27940000       9.96134999      -4.14010749       1.23907285       3.03630753
Hf       5.42241996       7.24607000       2.05423005      -1.64579667      -5.55236678       0.71448683
Hf       6.20799995       8.00343005       7.48777996      -0.57540548       1.35813227      -0.79015675
Hf       4.84933006       7.05288004      10.72120002      -1.70720120      -0.67384317       0.88536479
Hf       9.79429000       3.34614006       3.98358005      -2.51404767       4.91326632       0.97061081
Hf       4.84187996      10.84720004       6.97374000      -6.10364906       1.68257516      -4.84296981
Hf       8.69989006       6.31544996       9.70916001       0.72417756      -0.44306099      -7.83805318
Hf       0.64682602       0.68515194       0.32335795      -1.08760316      -4.75126557       0.19051862
Hf       6.45681996       3.33218999       9.99971996       0.75897331       1.71733585       2.28970036
Hf       0.15664699       1.75288999       8.81626000       3.34897573      -2.85721939      -1.51985081
Hf       6.07800995       3.94068003       3.83374998       3.55687495       0.80329556      -5.15624061
Hf       2.66867999       7.59961004       8.25295003      -1.03130396      -2.68848864       2.60796478
Hf       1.69430004       3.03481001       2.52110997      -0.01631413       1.19561892       2.78410228
Hf       5.10750006       1.38379995       1.69273995      -4.26264435       2.54268243      -3.54303712
Hf       0.76774204       9.15350002       1.20938000      -2.27914150      -2.07596141      -0.27556938
Hf      10.26719998      11.54545617       2.79896995       5.26054634      -3.24140352       2.84280421
Hf      11.88076003       6.41407003       3.85288002       3.43087824       1.12237364      -0.66208610
Hf       0.31698701       9.43029999       4.87795002      -4.31209510       0.13036287      -2.76486463
Hf       3.24019006       2.16306000       5.45492003      -1.53509985       2.45968078       1.76825873
Hf       7.60638997       1.23733997       4.72520002      -1.53963535      -1.29629318       0.44432512
O        2.49108995       9.43443002       0.26750898       3.85637510       1.65716776       0.41052829
O        4.77985001       6.90335998       8.23173001       1.19752590      -0.80647634       2.50173050
O        1.01228000       6.86866005       5.49801001      -0.49389687       1.12798360      -2.95400426
O        4.00107006       6.71467995       3.79236001       0.40144641       2.37675695      -0.52382054
O        0.56359005      11.59701017       2.13506998       0.56208342       4.44023968      -4.09500111
O        8.61956002       3.41398999      11.50223118      -0.55924426      -3.39733662       0.10678973
O        0.87792501       2.49933003       0.90652702      -0.57657492      -0.69249906      -0.76449679
O        2.11018003       0.23032601      11.00970005       2.30428647       1.24868436      -0.88840619
O        7.01543004       6.45390003       1.14521005      -0.21409432       0.30735344       0.73623482
O        7.40813996       7.48702003       8.73149004       0.50339911      -0.57576586       0.60180054
O        9.45871994       1.47911995       4.44507999       1.76218344       0.57518312      -1.17214819
O        4.86851995       3.59125004       5.05136000      -4.20055730      -2.75347044       3.15246348
O        0.83124698       8.10424998       9.24024995       0.18108701       2.91169989      -1.64426459
O        3.00727004       3.40019996       7.02741999       0.70653757      -0.69591785      -3.44103917
O        0.43467502      10.32960002       6.55780997       4.13628617      -4.75698466       0.36130684
O        0.65588396      11.68928420       8.74536002       0.46610698       0.55467212       0.31126082
O        8.93982005       0.34275803       7.47409000       0.13947232      -0.29259487      -0.80595168
O        8.34135006       8.70209003       2.44179996      -0.53623944       0.58011584       0.83736821
O       11.65863519       1.53023001       7.04487002      -1.56791776      -0.97781953      -1.15650576
O        3.84992000      11.31370006       8.84348002      -0.33834287       0.35997506       0.43816305
O       11.46720006       7.70854999       0.30498496      -2.62621620       2.76571082       0.19545450
O        7.76592002       4.42460997       9.23620000       0.15406039       1.83946059      -0.70394375
O        3.34442006       8.58738000       9.94647003       1.09909532      -0.37737565      -1.11357237
O        6.21741997      10.14860003       7.88085998       4.23453107      -1.90652993       3.45474850
O        2.07637997       2.10522005       8.57766997       2.10874854      -1.68085694       3.73363874
O        5.30636996       9.95439997       5.17770006      -2.67319947      -1.57150770      -0.06186727
O        7.74171999       3.38960001       4.82698001       0.95553382      -2.34702343       0.59994448
O        3.12178999       6.34383005       6.79775996      -0.76560525      -1.84430038      -0.45238840
O        2.03976997       9.26137003       4.50503995       4.36415983      -0.00649216       0.40569640
O        3.67662996       8.62775006       6.90928996       1.48105727       4.72960440       0.14841744
O        6.24176004       5.80676006       3.62446002       1.64473279       1.45519566      -0.96541229
O        4.94019003       2.80236003       8.92429997      -1.67344992      -1.59491577      -1.14364372
O        7.34049003       8.06439999       5.84839995       0.33945104       1.99899967      -2.38840411
O       10.10120000       0.65856402       0.89090400       1.10644083      -1.27640333       3.60385682
O        1.18146000       7.84144005       2.60577005      -2.20077449      -1.06992684       0.93953036
O        3.91680006       6.75991999       0.46059505       3.40660632       1.43484695       0.72753674
O        8.47138004      11.32869995       3.97788000      -1.11056855       0.23979163      -1.50757125
O       11.24279997      11.35569998       4.78671995      -1.95467660      -0.21954638      -1.67891447
O        3.54595004       2.49338999       2.49697002       2.26771620      -0.52197829      -0.54715795
O        2.78782000       5.24467001       9.56704000       0.13977952       1.21494429      -3.27942507
O        8.47158005      11.27440006      10.51680003       0.00740459       2.85165250      -0.55120483
O       11.46570006       9.89381006       2.69187005      -4.33846119      -0.27045645       0.78078272
O        8.69702004       3.80968998       2.54871003       1.68932928      -0.67138027      -0.53160638
O        4.26159000      11.58470003       1.94074006       1.90048387      -1.55397064      -1.44017657
O        5.05966997       4.98992002      10.24310001       3.06826122       0.95775420       0.40035118
O       10.45180000      10.30510004       8.41027006      -1.50767255      -0.24844898      -1.88961132
O        1.02271000       4.91902005       2.70512002      -1.43871335      -1.02890355       2.00957062
O        6.67197001      11.58884418       5.84914001       1.35981679       2.95307928      -0.16663967
O        9.01348998       8.41046001      10.47759998       2.28992514      -0.91936851       0.29415091
O        5.63508995       9.14135003       2.39680003      -0.84760314       1.14830888      -0.73558538
O       10.66280003       7.97875998       4.49681005      -1.31787374      -0.44890821      -0.68387400
O        0.33536802      10.56000000      11.28079997       0.66605478      -0.79342448       0.11521850
O        7.37871003       1.59916006       9.65262998       0.35962213      -2.10977859      -0.57936897
O        1.48612000       1.94638996       4.28124000       1.72189924       2.10154752      -0.27524034
O        4.94385003       1.24326002      11.63915815       0.12230430       0.08522736      -0.50674000
O        6.25989005       3.46594999       1.28722999       0.74795608       0.66214396       0.19114589
O        8.68819000       6.00119005      11.44107116       1.15916783      -0.27073807       6.61877700
O        9.78411999       6.79506003       2.09814998       0.67448898      -2.59326571       0.53523411
O       10.80479998       1.52071998      10.15169998      -3.26895198      -0.66802114       4.23754172
O       10.51089997       6.58510996       8.92601003      -2.36272362       1.56343361       0.00804792
O        3.67054999       0.54371096       6.43339004       1.57936937       0.25663670      -0.59868073
O        9.84747004       5.39511998       4.52164003       1.58776666      -1.39587397      -1.22444675
O        6.11673003       8.49743999      11.52601217      -3.02156256       0.49222222       0.80446028
O        6.28957002       1.68620001       3.13898998       3.23121047      -0.95272169       4.02043894
96
Lattice="12.00240438 0.0 0.0 0.0 12.00240438 0.0 0.0 0.0 12.00240438" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.5300363 stress="0.054210570652710906 -0.016136432016521908 -0.015253969345649812 -0.016136432016521908 0.050223954079307964 0.009757441680926567 -0.015253969345649812 0.009757441680926567 0.04545950397380808" free_energy=-2682.5300363 pbc="T T T" config_type=melt 
Hf       8.03402998      11.81631634       8.82805000       3.99583012       1.31596613       2.79463221
Hf       9.00727998       7.16233003       4.02609001       0.33906329       2.22022755      -2.66149462
Hf       3.50881002       1.75944998       9.94727001      -1.82264852      -2.89903786      -0.84428382
Hf       8.83098002       7.10511997       0.18747504      -0.31804505       3.00997049      -0.42506371
Hf       4.10289999       9.70089005       0.99393795      -0.85851789      -1.34034758      -1.42281021
Hf       7.11070997      10.08840004       4.65763000      -1.64036870      -5.51574661       2.26202494
Hf       3.19428005       7.44705995       5.17789006      -5.23551355       0.00356319       0.75132117
Hf      11.26040002      11.06779996       6.81509999       2.97895293      -0.29923573      -0.81937464
Hf       6.92541001       4.82137004       0.61112702      -0.39903019      -0.97446362       1.59259942
Hf      11.32830002       8.13821997       9.22175995       1.23422908      -0.86627055       1.98040295
Hf       3.90175002       4.68885005       7.93221994      -1.78077415       3.90643678      -1.00646857
Hf       9.31140999       1.80981999      11.88327740       0.72872048      -4.84462758      -2.95472321
Hf       1.88245998      10.21300000      10.21330006      -1.77355162      -4.32951705       1.26790991
Hf       5.36597998       6.97923996       2.73180005       1.74381303       3.68227246      -3.74459324
Hf       6.41947998       8.41398997       7.62182996       1.96822980      -3.00955742      -0.06343786
Hf       4.42301000       6.74962004      11.49249999      -1.04354282       2.23637009      -7.16236349
Hf       9.07135998       4.10845999       3.64569996      -1.34424591      -2.60241352       4.60969359
Hf       4.91467001      11.63674537       6.77543001       1.95596801       0.13014434       0.40830632
Hf       9.07685996       5.96800006       9.21654994      -4.74480752       0.73282535       0.38134652
Hf       0.78472596       0.51137696       0.19048104      -0.19111145       1.82413160      -0.79516950
Hf       6.61105000       3.44173002       9.85792003       0.71737422      -1.46584021      -0.40290188
Hf       0.02576340       0.89052799       9.15336005       0.94704944       0.86337355       2.05858866
Hf       5.93833996       4.26035005       3.88448996       0.45938519      -1.74456566      -0.29250764
Hf       2.91486000       7.41382997       8.55051000       1.10899669       5.30039606       2.24493153
Hf       2.21339004       3.50089000       2.63759005       0.33638822      -4.40527823       2.19443398
Hf       4.92298996       1.62149002       1.18658002       1.33835692       2.61076792       4.04910238
Hf      11.96437428       8.89946995       0.78117901      -0.37471713       0.98572320      -0.18397669
Hf      10.20260003      11.77352333       2.87800001       3.09933195      -2.37220503       0.81325430
Hf       0.23568701       6.08967995       4.07361005       0.73598218       1.21543153      -0.86620300
Hf       0.53065294       9.28604999       4.14325004      -0.91671705       1.97476228       0.22875590
Hf       3.69709006       2.19988997       5.21315997      -2.78693278       5.90761652      -0.83245379
Hf       7.64582001       1.11714995       3.96273003      -0.47576084       1.81115629       1.67868818
O        1.80846996       9.34277995       0.77052400       4.18148184       2.70972578      -1.19390605
O        5.17174003       6.17152999       7.56826995      -2.18046075      -1.01085270      -0.25992010
O        1.52886003       6.03769994       5.33979001      -0.20062976       1.81130744      -1.65993154
O        4.70171999       6.56727999       4.53003004       3.72580195      -2.79262428      -2.22852761
O       11.48450003      11.89325439       1.26346994       1.02084146       0.70470208       1.62650390
O        7.16445002       2.88625995      11.94361204       0.38832499       1.19596427      -1.30796413
O        1.66530000       2.03078006       1.37613003      -0.05139478      -0.76183788      -0.88878308
O        2.77785003      11.65302543      11.02850000      -0.74784572       2.73661265       0.39697396
O        7.11942000       6.97116006       1.62238000      -1.05786132      -1.86799152      -3.18363779
O        7.24906997       6.89256003       8.49490994       1.79726351       1.97088888      -0.37223195
O        9.66757005       1.43974998       3.76608996      -1.28896734       2.34940478       0.54766526
O        5.52334998       3.13195001       5.22385003      -3.08803263       0.09421218       1.32972954
O        1.24283997       8.43312997       8.74710002      -2.49284279       0.60328556       0.85935091
O        3.09118996       3.53850997       6.48383999       2.07473462      -0.35674884       1.32078790
O        0.98528602       9.87419997       6.03775995      -2.75714335      -0.08873686      -0.80724878
O        1.08353998      11.19300004       8.77844994      -1.27093476       1.71317766      -0.38498226
O        9.62367006       0.23260000       7.68901006      -0.91944970      -1.50993575       0.28177970
O        7.50942000       8.53190003       3.58149994       0.66360670      -0.79204343       1.67875405
O        0.27114896       1.28481994       7.45545995      -1.25951120      -0.81323068      -2.27135552
O        4.48478997       0.25004201       8.66520006      -0.76918753       1.22845029      -0.00644135
O       11.50620002       7.63480996      11.23150003      -0.50539624       1.29216439       1.19264599
O        8.91019997       4.22572996       8.55603003      -2.86214915      -1.29071847       1.80794342
O        2.99579005       8.30059005      10.52610000      -0.64829167       0.02423806      -0.80207532
O        6.75104004      10.25430003       8.30561006       0.05615764       1.36630325       0.24588893
O        1.45553998       2.38058005       9.96388001       2.97348963      -3.51538044      -0.69200505
O        5.32001005      10.09390002       5.49637998       0.83689312       0.09930512       1.06931952
O        7.72530005       2.90245995       4.73859006       2.17308970       3.58768580      -2.66935280
O        2.33670994       6.16250994       7.51693003      -0.98347642      -6.55055763      -3.02290024
O        2.66633005       8.78680001       3.90737002      -1.46842697      -0.49198139       0.63844273
O        3.32810998       8.35811002       6.72285996       2.55096822       2.29636266       3.25753719
O        7.47996994       5.62487004       3.92633994       0.65842415      -0.32188077      -0.01009811
O        4.63164995       3.10624002       9.03627995       2.13752217       0.83190998       0.32887825
O        7.85927005       8.74158000       6.38398995      -1.03223202       0.80007136      -2.52398369
O        9.28108003       0.71660799       1.37762997      -2.00751707       1.69132051      -1.38571403
O        0.69867604       8.07144003       2.28705995      -0.81534430      -3.20079343       3.81591250
O        4.03295994       7.10741999       1.20736002      -0.88735128      -0.03107593       4.83782066
O        8.40507002      11.13940006       3.77327004       0.03426018       2.12096443      -0.78002199
O       11.31440004      11.35460005       4.78486005      -1.30398797      -0.68266043       0.69440502
O        4.20183005       3.30232006       2.74829003      -2.03548535      -3.46240758       1.50932388
O        3.33564005       5.84854997       9.70089005       2.05626505      -1.57316013       2.20164452
O        9.42079006      11.84145634      10.62930003      -3.10185353       2.29174782      -1.40634710
O       10.97850003       9.90782998       2.66659999       0.49227705      -0.67489506      -0.42891260
O        8.64512999       4.18636999       1.87430999      -1.11246635      -0.07117356      -1.99940803
O        4.43860004      11.95663333       0.81081199      -0.02072142      -4.53574411       1.29922948
O        6.05808999       5.28598996      10.69869998      -1.45417649      -1.43102859       2.38303773
O       10.58209998       9.67169996       8.34061999       0.27481208       0.91203242      -2.24144991
O        1.65980998       5.25727000       2.77453005      -2.65238110       1.67254321       0.44536385
O        6.30963998       0.77905194       5.68756004       0.71491656      -2.72769393      -0.41093127
O        8.93883003       7.88672003      10.38530003       0.85239787      -0.84543217       1.37589758
O        5.21397001       9.28415997       2.50192004      -0.79180905      -1.11545866      -0.83653173
O       11.17010005       7.83956006       4.61717998      -0.25374972      -1.16318452      -0.67497989
O        0.01361493      10.46100004      11.20719996       2.73700522       0.74861905      -0.72252468
O        7.38378003       1.60681000       9.63157004      -0.50748839       0.22874004      -0.95935377
O        1.80444003       2.68579999       4.50938002       2.07321204       0.50129917      -3.81508365
O        4.53020995       2.34933995      11.55140035      -0.79936874       1.06245731      -2.78735976
O        5.30413999       4.88325000       1.97283005       3.35532195       3.34400040      -1.03969060
O        8.28319005       5.48061002      11.39769996       2.96865456      -0.58101832      -0.94325751
O        9.57425004       7.00765997       1.96886001       1.44039177       0.05985637       3.70309406
O       11.23059997       1.72353999      11.06649998      -0.87945743      -0.34949295       2.23425815
O       10.87419997       6.16022997       8.94296006       1.58442927       2.42685023      -1.27066783
O        3.56001996       0.53122198       5.90096999      -1.31928825      -2.54688853       0.69332135
O        9.84424005       5.55098996       4.88612001       1.57287323      -1.07682487      -2.39217598
O        4.95506002       8.61582000      11.48589999       2.38331130       1.19760072       2.23880939
O        6.46134005       1.82864996       2.58151002      -0.23343371      -0.50237912      -0.47272980
96
Lattice="12.05585948 0.0 0.0 0.0 12.05585948 0.0 0.0 0.0 12.05585948" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.30154311 stress="0.05979893853535377 -0.009060354596081746 -0.007318568114010518 -0.009060354596081746 0.067098883253159 0.005671249662514112 -0.007318568114010518 0.005671249662514112 0.03871864759144038" free_energy=-2685.30154311 pbc="T T T" config_type=melt 
Hf       8.14689003      11.27639994       9.31867002       0.34721001       2.97079812      -0.21249035
Hf       9.00556006       7.23841001       3.92465003       3.65644038       1.53416051      -0.14881820
Hf       3.93374003       1.42198995       9.11249999       0.91251825      -0.63483120       3.80223998
Hf       9.31720005       7.05199001       0.15536205       4.74642235       0.72110681       6.20836257
Hf       4.43033004      10.43740001       1.82338003      -3.28954541      -0.15771410       0.67740098
Hf       6.96951997      10.34970002       4.66062999      -2.94651994       3.37625603      -5.31299543
Hf       3.41130996       7.24278001       4.79657005      -0.64184504      -0.98016518      -0.65731373
Hf      11.04849995      11.21530000       7.23686999       1.44483846      -0.64794246      -3.45752233
Hf       7.79990997       4.32954004       0.36055700      -0.90424213      -0.59968874      -1.93206540
Hf      11.12020001       8.14027003       9.42878004       0.16635396       1.47580491       1.67342176
Hf       3.62156005       4.47960005       7.53228002      -0.93882323       5.12720619      -0.05320929
Hf       9.38470997       1.26634001       0.04349320       2.41288157       0.49245222       1.27688029
Hf       1.70601997       9.34244996      11.19980002       1.53497162      -0.32277128       0.40715444
Hf       6.18929995       7.60970998       2.52115003      -0.63504679       2.38152034      -1.48175683
Hf       6.28199999       8.63559997       7.46771004       0.73789129      -0.22214325       0.93317559
Hf       5.07337994       7.14179001      11.46288347      -1.01833489       1.76169698       1.02216740
Hf       9.14984000       3.67829999       3.32828005       2.57472887       7.51387005      -2.49882946
Hf       5.39385000       0.50139198       6.60074003      -1.27417324      -2.54558728      -2.52239270
Hf       8.51308001       5.73234996       9.12934998       0.15981264       3.46937049      -2.99800710
Hf       0.79427402       0.65909601       0.22957804       3.06075387       2.07919618       0.34398135
Hf       6.66741002       2.68173998       9.62022998      -2.36805024      -3.78570981       1.39857377
Hf       0.40371601       0.69398398       9.15518003       2.02227212       3.78170802       2.86633201
Hf       5.15160004       4.38279005       3.66112003       0.53385841      -3.82542599       1.74096137
Hf       2.98934005       7.80991995       8.51270001      -2.01619325      -5.88976512      -2.50049958
Hf       2.02122006       3.50556002       2.43548000      -0.63299462      -3.22985774      -2.56256644
Hf       4.03122997       1.26790003       0.88684506      -1.30880525      -2.71434493       0.32462703
Hf      11.76668052       9.75234002       1.56794000       1.88101896      -0.16396806       2.47711523
Hf      10.36600002       0.17468904       3.68240996      -0.88623886      -1.04330474       0.49640029
Hf       0.24864101       6.33346995       2.43007994      -1.09482038      -2.28361984       2.48203561
Hf       0.53346804       8.72950004       4.85006998      -0.67210025       2.47510432      -0.60399756
Hf       1.97567001       2.28008998       5.73622002       0.51193883      -1.33466944       6.37236806
Hf       7.19385999       1.32527001       3.20569005      -4.03187194      -2.57684644       3.16790565
O        3.17704002       9.12939001       2.27220003       1.86237830       0.31441118      -2.03308908
O        4.70011004       6.34065994       7.50180003      -0.65334260      -1.51763161      -0.35707410
O        1.54138998       6.57016999       4.18803005      -0.95222244      -0.71543690      -1.66933521
O        5.78704004       6.29366005       4.11926005      -1.14774455       1.52049425      -2.50107458
O        0.18816798       1.24286001       1.79505997      -1.83945467       0.88292527       2.21606124
O        7.66038004       2.28075004      11.45160003       0.31023879       3.16636740      -0.53007741
O        2.15365994       2.32868004       0.62187306       1.49192702      -1.30385459       1.00196216
O        3.65232998      11.66159996      11.91632352       0.28855614      -0.39251905       0.29775052
O        7.82148996       6.82217000       1.10520995      -4.86142641      -0.58842944       3.49427638
O        7.44273006       6.74838995       7.72077001       0.93119230       0.81463931       2.88218643
O        8.96348004       2.02242998       4.09407994       1.83320142      -2.13561151       0.49073269
O        3.76562999       4.28496000       5.21970998       1.37639056       0.51966432      -1.31428216
O        1.26848004       8.71873995       9.42847997      -0.38435669      -0.47903428      -2.23867623
O        1.81154997       3.67118004       7.06868002       1.44774512      -1.61025651      -1.23617772
O        0.45455003      10.12430005       6.19552005      -1.09069510      -2.12465355       1.09561099
O        1.19150000      11.41629999      10.30920005      -0.65906252      -0.79747602      -0.17731576
O        9.81158999       0.11423506       8.62619001      -0.15285330      -0.40360308      -0.58657647
O        8.03683004       8.90617999       3.46981006      -2.33217957      -2.02798491      -2.28720621
O        0.33342794       0.77434303       7.18338996       0.27467454      -0.75075271       2.08959568
O        4.64994006      11.92370845       8.18343001      -4.20311117      -0.32172601       1.47350776
O       11.95979996       8.71738005      11.45616245      -1.55320382       0.58686643       1.08043249
O        7.77227999       3.94203000       8.87964999       1.72081966       1.00109253      -0.63882267
O        2.86598004       7.58139005      11.10382152       2.47829231       1.73656616      -0.26297539
O        7.28213998       9.63812003       8.90188003      -0.61090336      -0.77466324      -1.22149410
O        2.10871003       1.85950999       9.28108998      -2.44167793      -1.68703612       0.00386212
O        5.65318999      10.38809998       6.34533002       0.10805531       0.82614554       0.77806912
O        6.29354998       2.88329997       4.14069995       0.06924403       1.03646311       0.05388052
O        2.46838997       5.55614996       8.64897004       1.29204854       1.90434899      -0.03582538
O        2.48857003       8.77145998       4.63500996      -2.81086771       3.48758037      -2.69949719
O        3.13638995       7.95242998       6.45515998      -0.51208470      -0.67156490       5.46907539
O        8.68760003       5.42199995       4.31652996      -1.17955209      -2.85033454      -0.65158407
O        4.84285997       3.22989002       8.60786004       0.71322053      -1.82460864       0.22787718
O        7.74189995       9.30137999       5.78920998       2.45664769      -5.01960381       6.69375977
O       10.01539996       0.01194470       1.80101002      -1.13915675       0.34986910      -5.01227272
O        0.82493195       8.19763000       1.80926997      -1.95266018       0.03860697       0.51448237
O        5.09044995       6.64741996       1.18092002      -0.95726647      -2.78521318       3.05496202
O        8.48038994      11.62979998       3.79504001      -0.72053040       0.48803986       0.37214206
O       10.85230000      11.90083451       5.50158996      -2.02686215       0.39605588       0.05921610
O        4.09444005       3.03776000       2.43951004      -1.57723144       2.23290273      -0.03478618
O        4.57325997       8.58283003       8.78558005       4.11755144       1.93728117       0.87288439
O        8.38667999       0.00294705      11.10899999       0.24254356      -1.94231709      -0.68608597
O       11.60340006      10.27410002       3.62845998       0.02646956      -0.79309861      -2.78005735
O        9.35502000       3.05119999       1.33349994      -0.51748128      -0.78477002      -0.99437840
O        3.11230006      11.91997150       2.18861000       2.64191781       1.79553924      -0.06991291
O        6.50095995       5.38715996      11.27999994      -0.57245198      -0.30825178      -0.77769369
O       10.52579996       9.75412995       8.60015996       0.05937779      -1.01410455      -0.28372207
O        1.18279001       4.84398997       1.32924001       0.36364831       1.92297981       2.35615903
O        6.09876997       0.39169102       4.76440996       2.56066595      -0.24416099      -0.34333244
O        9.39947996       8.00437000      10.74340003       0.83983858       4.38417850      -5.41482220
O        5.36199999       9.52835999       3.56810003       2.05379515      -1.68257374      -1.28375858
O       10.68880000       7.62556995       4.64977996       2.49860810       1.03127502       1.33038415
O        1.18876995      10.93879995       1.10738000      -3.02205786      -2.70153766      -2.02563775
O        6.56283002       0.76292203       8.59790998       4.14105799       2.63301921       0.86275395
O        1.30540003       2.92722995       4.24707001      -1.33903818       1.90024981      -6.26151321
O        4.86975997       1.54199000      10.93349995       0.07132803       1.86551661      -1.51892876
O        7.10332000       3.92012004       2.03254003      -0.33917780       0.59732157       1.66956816
O        9.07896999       5.60785995      11.11619999       0.06683172      -4.83767321      -0.95909459
O       10.18680004       7.16118005       2.24740004       1.29069573       0.34072720      -2.96184203
O       11.37470004       1.46237997      10.85549999      -0.80507569      -1.48482667       1.13335982
O       10.46130003       6.54723999       8.62990997      -1.85047938      -0.95016961       0.62243350
O        3.49567000       1.11224997       5.90507004       2.56569533       0.22570910       1.38628751
O       10.99279995       4.74967999       2.96052004      -0.37128483      -0.38210166       0.16744081
O        5.74397000       8.69980996       0.37040302      -0.09439859       0.69929525      -0.30070359
O        5.81676003       0.34747700       2.23518998       0.43092823       1.06955272      -2.32972710
96
Lattice="12.08249455 0.0 0.0 0.0 12.08249455 0.0 0.0 0.0 12.08249455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.74924333 stress="0.042586243160838914 -0.013172735425050586 0.003148395903743299 -0.013172735425050586 0.052473706137355226 -0.002485272171810735 0.003148395903743299 -0.002485272171810735 0.0262845403454785" free_energy=-2683.74924333 pbc="T T T" config_type=melt 
Hf       8.45337003      11.72030003       8.96451005      -0.29503336       0.16795303       2.94242424
Hf       9.32351999       7.10073996       4.08038999       0.76652795      -2.91588383      -0.89886161
Hf       4.09519998       1.03599006       9.53933002       2.99040979       0.00570224      -5.91969468
Hf       9.09772004       7.45763002       0.25635405       3.67525290      -1.18425144       1.86645233
Hf       4.24563997      10.44350006       1.86794000       2.88100557      -5.66528229       3.23204817
Hf       7.27966998       9.96425999       4.72704002      -2.08614820       0.12502992      -0.63271180
Hf       2.95965996       6.97477004       4.18055000       1.10360148      -0.15581679       1.48126581
Hf      10.84509994      11.35789998       7.11210004       1.87247515      -2.07591531       0.56740528
Hf       7.97463996       4.13228998       0.45773504      -0.55786679       0.77886312      -3.84714954
Hf      11.02729997       8.67885004       9.40340002       1.45787260       1.25306840      -2.89222929
Hf       4.02071998       4.50747995       7.84459003       0.31688307      -0.35721447       1.52433388
Hf       9.72160000       0.89364703       0.06310675      -2.60443476       0.64353585       0.63436131
Hf       1.87043999       9.45466000      10.64259999       0.31875157       1.16561035      -0.38128580
Hf       6.57377005       7.99164003       2.08247001      -1.24202211       0.47749438       1.32160039
Hf       6.38865005       8.64527000       7.72172001       1.95547899       1.79769669      -1.11220231
Hf       5.51403995       7.35408002      11.52509996       0.41972027       3.67933828      -2.69113438
Hf       9.41801996       4.00420998       2.86674002      -0.64872722      -0.06003102       5.62945841
Hf       4.62987997      11.71595456       6.21563005      -0.32277407      -1.83237030      -6.47469533
Hf       8.57090998       6.15401006       9.25301996      -0.90702370       1.98901147      -0.59357763
Hf       0.42389402       0.59230297       1.22027999      -0.73405931      -2.63180403      -2.83880459
Hf       6.76393003       2.90915006       9.52477001      -0.12304218       1.22411404      -1.29270756
Hf       0.38678904       0.67836501       9.58687995       0.35304583       0.14289741      -2.49304617
Hf       4.93768998       4.70069003       2.74351996       1.77283902       0.85085851       5.01651536
Hf       3.24645005       7.18403003       8.73856994      -0.38160589       2.37969531      -3.49616861
Hf       1.46049001       3.09044004       2.33189003       1.04551811       2.92727656       0.33125495
Hf       4.31073006       1.30234998       0.21822205      -0.26308542       0.18621227       6.51035462
Hf      11.55959995       9.52371001       2.18445001       0.36740623       0.67558803       1.52294054
Hf       9.83475003       0.10966096       3.49255005      -0.67666502       0.64052904       4.19825145
Hf       0.28699803       6.49712994       2.47771994      -0.57299421      -5.67969864       0.47612352
Hf       0.67230504       8.76796000       5.43188998       0.80312255      -4.83488909       1.46046969
Hf       1.58989003       1.86173999       6.12714994       3.02451902      -0.43571155      -1.14880724
Hf       6.53047002       1.50923998       3.50999004       1.03822580       1.42290764       3.42127933
O        5.40798996       9.08975997       0.87341997      -2.54031179      -1.06024010      -2.43335630
O        4.51519003       6.17071000       7.22668003      -0.37580249       2.09168471       1.35841599
O        1.47787999       5.68824004       3.75532002       0.34848339       1.84988509      -0.74545453
O        4.71342003       7.01015000       2.85266996       0.12254458       1.35055343       0.65269449
O       11.76220756       2.20841999       1.85882002      -0.00356522      -1.07478844       1.67686383
O        7.67496003       2.53684998      11.22450006       2.23005251       1.53894822       1.97660996
O        2.08124001       1.41208005       0.94184604       2.24230698       1.81359365      -0.72766366
O        4.03895996      11.90486859      11.01049999       0.16890061       0.02004136       2.80408004
O        8.18966004       6.58467003       2.18052006      -0.27052892       0.77201336      -0.09399028
O        7.43828003       7.82674999       9.03283994       0.54736690      -2.45224873       1.61730555
O        9.27465005       2.29123002       3.89050996      -0.46758846      -1.20037861      -2.30024101
O        4.12044998       5.62130000       4.71483996       0.26493411      -1.75908619      -1.61807698
O        1.11072004       8.51886995       9.25992994       0.81675047      -2.21012918      -1.14772819
O        2.79856998       3.45962005       6.93552997      -3.92664962      -3.68044447      -2.15017677
O       11.84254853       9.39535997       6.87792003      -1.18058814       3.69288168       1.97593591
O        1.20802001      11.16109995       9.66462996       0.74648773       0.06718572       0.62765500
O       10.27409998       0.42883697       8.97401003       2.59951542       0.42693099      -1.29080260
O        8.56871000       8.80600995       3.60735996      -4.33294748       0.40764232       0.76592734
O        0.40248396       0.36341703       7.40753999       1.29683903       3.21878825       0.60322980
O        4.43167003      11.71046053       8.00603995      -0.20744631       1.83160735       3.93227230
O        0.19111305       9.56098003      11.34010005      -0.78470630      -0.39472915       2.08160261
O        7.53875999       4.91470001       8.33446994       0.06915850      -2.75655025      -0.08081894
O        3.68761999       8.24428995      10.80529996      -0.41646341      -1.06053681      -0.27291839
O        7.29551001      10.50479999       8.21352997      -3.00607317      -2.12580477      -1.43970741
O        2.39951998       1.69107005       9.59605999      -3.79873772      -0.22106132       0.28424021
O        5.35186001      10.03570004       5.04295001      -1.21365185      -0.42630635       3.49176653
O        5.69267999       3.10431002       4.08474996      -0.29567234      -0.02869553      -0.75304050
O        3.54722998       5.49612995       9.66036000       0.11108256       0.02423050      -1.46923006
O        2.38265004       9.04176999       4.69356994       1.63315400      -0.32795992      -0.93115675
O        1.66174003       6.99086997       6.67923996       0.70545724       2.16550521      -1.05770333
O        8.81223002       5.27671003       4.65141001      -0.20967252       1.73520814      -1.91428270
O        4.91785004       2.91827005       8.57607005       1.68996733      -1.29930283       1.16595578
O        7.41508998       8.22088000       6.11530995       0.00161085       1.78851089      -1.45397686
O       10.29679997      11.69946860       1.57602005       0.22690308       1.86776592      -1.61853725
O        1.30530004       8.12673006       2.36543998      -1.79031332       0.70188272      -0.77005274
O        5.69176994       6.41479004       0.95092398       0.01125743      -2.96252878       0.27840697
O        8.16663999      11.45412751       3.75598999       0.48507877       1.73116432      -1.35528361
O        9.90315000       0.11057005       5.79083999      -0.40383806       0.29747110      -2.20594498
O        3.50715996       3.59532000       2.33288998      -0.65852254      -0.17862724      -1.48723617
O        4.52321003       8.64494003       8.16110004      -1.59460325      -0.88873961       1.06907530
O        8.85392997      11.75361352      11.10589998      -1.07331262      -0.04259341      -1.36921471
O       10.63790002      10.42679999       3.73831995       2.89816548      -0.10719685      -0.89655697
O        9.69437005       3.28060001       0.96261802      -2.79329592      -0.35342306      -0.40116637
O        4.14229006       0.08882615       2.04886002      -3.20051189       0.23204391      -1.82637933
O        7.46375005       5.47995994      10.75290000       0.05269455      -0.67436173       3.84272184
O        9.73536994      10.09619999       8.09633002       0.20723067       0.19460280       2.59933805
O        0.87736503       4.62638003       1.39910998       0.15213179       1.49141663       0.91521908
O        6.22891995       0.13250195       4.99726997      -1.17573416       2.43738991       1.17962324
O       10.19189999       8.19722996      10.94800002      -2.09686940       1.40293378       1.25484731
O        6.11981998      10.20010002       2.77704997      -0.83712774      -1.65443102       0.07297893
O       11.32600002       7.93918002       4.30559995      -0.29624761      -1.61858653      -1.66429567
O        0.98802001      10.88990002       1.68821000      -0.45846179      -0.62723356       0.87345207
O        7.03915995       1.14051004       8.89088005       1.09330175       0.31238724      -0.04754046
O        1.39955002       2.46630996       4.28395006      -0.61666208      -0.63737957       1.36554367
O        5.35009004       2.25596001      10.96730000      -2.47798323      -0.95137792       0.07129209
O        7.00791003       4.15995998       2.19698004       1.33497573      -0.60262981      -2.47537697
O       10.27900003       6.00005998      12.03197051      -2.32940407      -1.71296030       0.43284112
O       10.10799999       8.24036000       1.85837997       2.44815545       0.19724723      -1.20662535
O       11.42159998       0.68196801      11.38399998       2.89965168       0.65372757       0.20056355
O       10.33900001       7.09456000       8.73780995      -0.55271243      -1.53991765      -0.95462367
O        2.68495998       0.23662599       5.73105001       1.22546364       2.10343160       0.81859806
O       10.88910004       5.04698001       3.24899003       1.43227794       2.44100777      -1.07740518
O        7.31049001       8.20804996      12.00380670      -1.43287763      -0.98868705       0.28068535
O        5.60870001       1.43664002       1.93815996       2.00980960       2.05473959      -4.45664000
96
Lattice="12.11396334 0.0 0.0 0.0 12.11396334 0.0 0.0 0.0 12.11396334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.9944877 stress="0.019070185610837245 0.006292717381536766 -0.002834243110932805 0.006292717381536766 0.02321134993932874 0.01675433955377312 -0.002834243110932805 0.01675433955377312 0.04516085643783225" free_energy=-2683.9944877 pbc="T T T" config_type=melt 
Hf       8.70204994      11.84501034       8.98509996       0.87175897       2.36170344       4.22886285
Hf       9.51856002       6.81071998       3.81124996      -0.95635804       2.30192476      -2.64135825
Hf       3.92981005       1.20888995       9.40088995      -3.01905057       4.58921981       4.85752886
Hf       9.59250995       7.81389000       0.24700395      -0.46683145       2.75957050      -1.92511652
Hf       3.48894004       9.55506000       1.87408997       1.96699154      -0.21470330       0.06299819
Hf       6.80148999       9.48938996       4.63164996      -2.57120441       4.51104467       5.52869829
Hf       3.43730003       6.62856994       4.67447996      -1.04665781      -0.93580238      -5.18338638
Hf      11.34939999      11.67324330       7.05370004      -0.70281214      -3.10127375      -0.85896483
Hf       8.14201003       4.67913996      11.63626834      -1.32689523      -6.42360299       1.43786333
Hf      10.65139997       8.51624997       8.81398005       3.40477961       7.72030394       3.40851750
Hf       4.08945997       4.13232995       7.17000996      -0.66825441       2.47581269       2.08100540
Hf       9.84710997       1.79486998       0.17037902      -1.79938626      -4.28815154      -6.00375561
Hf       2.34289006       9.71859996      10.24199997      -3.15545629      -3.33176484      -1.32878688
Hf       6.50693000       7.86223005       1.90379995       1.33855559      -0.36283192       2.05668653
Hf       6.15811001       9.85870000       8.10067997       2.48857904      -2.35700713       2.84394491
Hf       5.57624000       7.66047998      11.24899995      -2.87068372      -0.34037161      -3.14902162
Hf       8.33190997       3.77616005       3.22274005       4.73911998       0.75583685      -2.48406615
Hf       4.04886002      11.46240001       6.01290005       4.17864449       2.20058756       1.92780702
Hf       8.25956998       6.52473995       9.56357006      -2.03200745       1.91998696      -6.15995960
Hf       0.17252295       0.67077801       1.32059002       0.97378845      -1.89329908       4.35884075
Hf       7.43702000       2.89242995       8.95516006       0.42681633       3.03255615       0.11767644
Hf       0.58405803       1.07740996       9.57127005       0.24934125      -2.78379554       0.15760429
Hf       5.43229002       4.75300994       1.85116999      -3.49945877      -6.26136374       5.93598389
Hf       2.86959004       6.90011994       8.14603998       3.08217582      -1.78809014       6.21980062
Hf       1.44970997       3.09840003       3.06762003       0.60414485       1.87476920      -2.58916988
Hf       4.02913994       1.13268998       1.52594000      -0.65532348       1.07056155      -2.35831725
Hf       0.26133901       9.11071994       2.90327994      -6.51692911       2.79429736      -5.69278964
Hf       9.62375005      12.07782036       4.03553006       2.78287809      -3.62436782       0.68363643
Hf       0.15723694       5.97069997       2.31623001       4.48339610      -1.79554504       1.09920507
Hf       0.40992804       8.12936995       5.87201998      -4.66928971       2.32748772      -2.94715759
Hf       2.17772004       1.25027004       5.76316003      -3.13015696       6.91829820       5.31380047
Hf       6.23860996       1.61502996       4.23416998       4.63181834      -2.26273845      -6.90130371
O        5.18579994       8.86078998       0.96710094       1.06767910       0.25726338       0.46645510
O        3.86228003       6.15894005       6.63353001       2.90805044       0.78639074      -3.03894575
O        1.58606002       5.48540999       4.05623004       0.76324289       0.39682607      -0.27532189
O        3.79906004       8.05223005       3.38184000      -1.14935002       2.85304882       0.58903232
O       11.93694333       2.12943996       3.09094995       1.30452290      -0.61861830      -0.50265814
O        9.16273003       3.08915005      10.76250003       1.30360965       0.97586156       0.66234158
O        2.05281006       1.69611998       1.78500001      -1.30938628      -1.01847130      -0.01106888
O        3.93988002       1.36551005      11.47336933       1.17853007      -2.00768269       0.03767458
O        8.86133996       7.26760998       1.89230998      -2.35398502      -1.82569765       2.48672429
O        6.56121001       8.11793001       9.41087004       0.56830305       1.29817882      -0.15735288
O        8.60043002       1.70126999       3.60522003      -1.75124069       1.11577614       1.62433333
O        4.84951995       6.01516003       3.40785995       0.50301788      -2.86455578       2.40779933
O        0.54169004       8.46141005       9.80176001       0.62758372       0.99644435      -0.66387797
O        3.51304997       2.40560998       7.09309004      -2.04910330      -3.82702762      -0.45524205
O       11.81365334       9.63686002       6.79175000       0.25925173      -0.41447761       1.69510314
O        1.89720002      11.53799999       9.58913997      -1.13809995       1.73686326       1.04688254
O       10.79239996       0.41986004       8.68465005       2.15065316       2.82296010       1.55775946
O        7.66537996       8.16333000       3.87562998       2.44712339      -5.69194058      -3.61228553
O        0.85539602       0.65076405       7.11650004       1.05303928       0.30536077       1.69826397
O        3.90171001       0.13981004       7.91850001       0.62412145      -4.59712321      -3.64949367
O        3.36008005       9.34061002      11.87877135      -2.19524737       1.34206372       0.26531507
O        8.16919994       4.78940005       8.51007996      -0.39793964       0.44397933       2.62033345
O        4.19470003       7.20626002       9.98641001       0.24431677      -1.59776572       0.86571576
O        6.93174005      11.28669994       9.47365998      -2.75507806      -2.42332539      -2.70023574
O        2.17259995       2.11297999       9.67081994       0.40739638      -0.42546103      -1.27215985
O        4.97192004       9.90954000       5.93456995       1.65134673      -1.92416695       1.75180813
O        6.63551003       3.37097002       3.77968000      -2.44242030       3.50511211       0.09416087
O        2.66572997       4.93326002       8.26229999       0.13316870      -0.53310554       0.53782711
O        1.19315004       8.95156996       4.36479001       5.69510297       0.63945268       5.44315239
O        1.84439005       7.47595004       6.75328005      -0.12298046      -0.06937147      -1.97437057
O        8.33225994       5.54899994       4.49479997       0.10358717      -3.24298756      -0.72882519
O        5.48741001       3.87395002       8.39335005       1.70195393      -1.96464772       0.09908655
O        7.60565000       9.30062001       7.18230006      -2.08879342       1.13172854      -0.66795101
O       10.30410003       0.42195297       1.75449002       1.78636316       0.19640636       0.09582189
O        1.55033001       7.30248996       1.99278997      -2.52248858       3.08911893       0.05984618
O        5.18085999       6.28720997       1.10121003       0.25261978       6.94785057      -5.05568251
O        8.10355994      10.80329998       4.73787997       2.44306717       4.19015297      -0.67388290
O       11.00520002       0.52677400       5.50379002      -3.06558700       0.73208167      -2.00769662
O        4.14921003       3.14855996       2.03046004       0.68103052       0.46701202      -0.37453709
O        3.11027995       8.81049995       8.76464000       0.62509087       2.85057878      -1.11275809
O        8.92373995       0.26556606      11.21540005       0.59675238       1.45506770      -1.48580254
O       10.74080005      10.25319994       4.34908001       0.15915450       1.18227326      -2.79104109
O        9.54448996       3.08049002       1.40463004      -2.76931118       3.30721963       2.76228474
O        3.46577002      11.46220001       2.37167998       0.50427378      -1.35331077      -2.21119685
O        6.88496997       6.16664005      11.03219998       0.40285930      -3.84247324      -2.03601829
O        9.82054005      10.44270000       8.38003996       1.26378861      -2.19611042      -1.98287373
O        0.87626899       4.40989005       1.42334999      -0.45398090       0.27288878       2.58336360
O        5.56690002       1.03284003       5.74241003      -4.52292670      -4.07489247       4.58905903
O        9.84697005       9.07055004      10.52089999      -0.64706947      -3.57694105       0.80965255
O        5.84522995      10.23939995       3.28547003      -1.30818276      -1.14708388      -2.31265262
O       11.43540005       7.50005998       4.24967004      -1.26474167      -1.72570926      -0.25327051
O        0.73873504      10.95339998       2.11443997      -0.30153080       0.01173474      -1.18105666
O        8.09767995       1.26061004       7.79252000      -0.42036474       0.80416730       2.16451919
O        2.61115995       2.73567999       4.75853997      -1.28074896       1.51464994      -2.42407703
O        6.87309005       3.05888998      10.74939999      -0.96953579       1.12962095      -0.02363684
O        7.27872999       4.66764999       1.37469995       2.54118034      -0.83930739       1.00133467
O        9.42281004       6.03391002      11.04210000       1.73675969       1.11053401       0.91044546
O       10.71690005       8.66778002       1.49241000       2.72764116      -0.37404493       0.03458444
O       11.89896436       1.11191005      11.46609998       0.27730619       0.45133415       0.82307545
O        9.59488005       7.32026005       8.00134995      -2.17261217      -3.19677036       0.45704789
O        2.71552998      11.99661029       4.77344002       1.13293279      -3.96421111      -1.98731335
O       10.37549997       5.42750004       2.66179995      -0.41967903       0.11561716       0.92947317
O        7.39775998       7.85229006       0.15693906       1.19861251       2.82902880       1.37902317
O        5.72386997       0.95214298       2.50676000      -0.28868249       0.22338081       0.97667850
96
Lattice="12.12464344 0.0 0.0 0.0 12.12464344 0.0 0.0 0.0 12.12464344" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.30202464 stress="0.030551243267773445 0.013980799962500616 -0.001805917470294421 0.013980799962500616 0.04234631995573806 0.0058704504346740755 -0.001805917470294421 0.0058704504346740755 0.056331619397201486" free_energy=-2684.30202481 pbc="T T T" config_type=melt 
Hf       8.98634996      12.04456223       9.25207001      -2.29444752       1.61617935       2.23449604
Hf       9.12818998       6.71011002       3.56788003       2.37560419      -2.75262785       1.26593806
Hf       3.85925994       1.66614995       9.50835005       0.65464288      -3.15971887       1.19497724
Hf       9.41718995       8.31507004       0.00096439      -1.65501205      -3.70820327       0.14703840
Hf       3.29282000       9.57612996       1.58937998      -2.39644729      -1.93532319       2.43311621
Hf       6.92192996       9.77792004       4.73617005      -0.27577575      -2.22889368       1.00404896
Hf       3.55437002       6.34630997       4.29678995      -4.19551155       1.87400823       4.35850669
Hf      11.54730005      11.49519997       7.18935995      -1.31045923       0.52990457      -0.75390743
Hf       8.26101002       4.46828005      11.42860003       1.58607341      -1.94879655       1.69242093
Hf      10.86549995       8.91325000       8.75684004       1.01552476      -2.16874083       0.45878590
Hf       4.02343998       3.90609999       6.87314003      -4.22708136       1.37750983       1.81300541
Hf      10.01959995       1.94775001       0.30101404       1.47511825      -2.64794964      -6.09913361
Hf       2.17531999       9.67145003       9.98738998      -6.12670009       1.33879269      -3.58321717
Hf       6.69446995       7.59100998       1.95740995      -7.03903952       4.90584018       0.47874802
Hf       5.83135005       9.99089995       8.49487002       3.33413402       3.48324927       0.47446692
Hf       5.46473005       7.53392995      11.22940002       0.03282059      -0.10891474       1.12552449
Hf       8.15766998       3.49991994       2.94894996       3.26960784       2.13960174       1.69311417
Hf       4.36651004      11.45199999       6.23966003      -6.68761514       6.17511848       3.37432756
Hf       8.39593002       6.92383001       9.40471999      -0.44865126      -0.09229664       1.99814518
Hf       0.25494197       0.71250904       1.43951005       0.64440963      -1.09074934       0.08441209
Hf       7.17174005       3.26005994       8.62159994       1.19092301      -1.91968724       6.04959684
Hf       0.59096094       1.15990996       9.82683000      -2.59417626      -0.32730379       0.71324263
Hf       5.12495002       4.21181002       2.12513997       4.24673984       0.43627659      -1.60566402
Hf       3.02308003       6.71967006       8.53796997      -0.44567512       1.37018457      -0.46696666
Hf       1.85015002       3.05291999       3.14596002      -2.11854669       2.47057595      -5.54667481
Hf       3.80598996       0.93392794       1.29843995       2.18578474      -1.43400627       0.86047509
Hf      12.09992614       9.13083994       2.73809004       1.41225758      -0.28406100      -2.59630817
Hf       9.79997003      11.97733545       3.87120999      -1.65002161       3.08439533       1.31541058
Hf       0.48924900       6.00041002       2.62031004      -0.38320037       0.18858394      -3.14298197
Hf       0.14795896       8.15684999       5.80895996       0.34435699       3.54975653       0.53796158
Hf       2.19948998       1.54024001       5.85601000      -4.33081849       0.99577575       6.76804277
Hf       6.43263998       1.21629997       4.40293005       0.84952053      -2.26565855      -2.81370314
O        4.79855001       9.12015995       0.81347894       2.43530771      -1.43756475      -2.15232459
O        4.34260000       5.73262005       6.11236000       0.40485152      -1.99972803       1.25065963
O        1.91602006       5.36368994       3.68192006       0.98067857      -0.23835562       2.56145038
O        3.31747995       8.11596000       4.04708001       0.54887528       1.12588175      -0.29559560
O        0.25272195       1.71141003       3.14369998       1.36734656       1.38738025       2.61613153
O       10.09320005       3.66961003      11.23179997      -1.80751699      -0.19838435      -0.26365406
O        2.03668997       1.48951002       1.57861997      -1.13758032       0.43589493      -0.32202017
O        4.27114996       0.63730606      11.49509994      -1.18528717       2.18093970      -0.41759285
O        8.26713999       6.75140995       1.77785005       4.89037931      -0.54307515       1.36837960
O        6.43853001       8.39284005       9.25968998       0.52380450      -2.66210487       1.10757664
O        8.80724994       1.94357004       3.83583998      -0.92718816      -3.15751529       1.11929279
O        4.56972998       5.71573006       2.95446994       2.27583571      -1.18460701      -0.07593072
O        0.38873995       8.38651002       9.91486000       1.08388016       1.31021434       0.23686271
O        3.27028999       1.81247003       7.60783996      -3.04788105       0.50124815      -4.85427689
O        0.38619402       9.49161998       7.68443994      -2.87860899       0.96476622      -1.72995035
O        1.30453004      11.61160649      10.20689998       1.21777300      -0.63384663      -0.11913879
O       10.98339998       0.42229200       8.82603004       0.42602144       0.46018710       0.73258248
O        7.38865005       7.57453004       4.33494996       1.67665087       1.67205599      -1.73175703
O        0.86766798       0.65951404       7.37695001       1.32284637       1.15438391      -1.46143062
O        4.53483004      11.81620003       8.65538999      -0.84875684      -0.97941582      -1.69471943
O        3.16700003       8.84082999      11.12400001       2.53547534      -1.78624053       5.07188724
O        8.37757998       4.81749003       9.41667004      -0.43071567       1.27315004      -3.03878281
O        4.24964994       6.50371997       9.90699002      -0.28349698      -0.06406066      -0.01327390
O        7.09622001      10.97049996       9.64565000       0.47621189       0.18316153      -2.39716512
O        2.01522995       2.44226002       9.90067999       2.76683627      -1.15581488      -0.61976727
O        5.29159002      10.02800002       6.31061999       3.68304112      -7.11996520      -0.65158399
O        6.28789004       2.94138006       3.50221005      -0.88975180       3.22451167      -0.41589891
O        2.66124999       4.84814004       8.04995999       2.77922572      -1.58134695      -1.20579735
O        0.86737201      10.01749996       5.13882994      -1.88410801      -3.22529999      -1.00393799
O        1.15199002       6.77200996       6.36678000       1.94416920       0.03557434       0.63134340
O        8.73179998       5.00872997       4.34205003      -1.29935260      -0.26314764      -1.63259219
O        5.19133001       2.57284994       8.18185004       2.74843801       4.39282562       0.31844394
O        7.66659004      10.16439996       6.51084005      -0.97122365      -0.78308136       0.13682064
O       10.20910000       0.76666800       2.03177003       1.32934667      -1.48754586       0.10328078
O        1.69937002       7.83378002       2.07065000      -2.43622165       1.53136434       0.49416867
O        5.27636002       6.47086000       1.02508004       1.76716992       1.09856890      -3.15602291
O        7.48577996      11.60973639       4.13551994       2.52969429       0.26946148      -0.61692119
O       10.16250002       0.27347800       6.05571997       1.51284294      -1.94806708      -3.21048232
O        3.57753997       3.10121002       1.94210999       1.66001004      -0.11205831       0.75245673
O        3.32387994       8.80709996       8.69290994       0.67328629      -1.05856881      -2.52677524
O        9.24311002       0.70119796      11.07159997       0.29789409      -0.97808050      -0.07915093
O       10.68659998      10.22940005       3.35769000      -2.41944381       2.24726753       0.54390781
O        8.89707002       3.08784999       1.03572996      -4.22457302       2.72292719       3.85769569
O        3.19795000      11.42459999       2.13631998       1.27501860      -0.96676449      -1.37743612
O        6.90360005       6.29114999      10.74450001      -1.73765643       0.54588776      -0.89562637
O        9.77738000      10.50489996       8.20187001       2.28129492      -0.54613854      -0.21147472
O        1.16046999       4.31152005       1.74364994      -0.88366648      -1.02474651       1.09547845
O        5.45511000       0.76628401       5.99598998       1.88016124       2.23820979       0.02300761
O        9.42225005       8.81657003      10.19869997      -0.34363239      -1.90662930       1.46962659
O        5.83998001       9.48188996       3.06005995       1.09556388      -1.17412270       0.97725962
O       11.25170003       7.52013004       4.08207003       1.08635173       2.15200301       0.00584679
O        0.76471702      11.02030000       1.34918000      -1.04344701      -2.36653587       1.33250432
O        8.28688001       1.78604994       8.83291999      -0.38981300      -0.29081044      -2.39149539
O        2.41463996       3.43130998       5.13460996       2.30802340      -1.89172038       1.26014460
O        6.86540997       3.02642995      10.59980002       0.11974609       1.93061662      -1.87310274
O        7.20921999       4.51291996       1.65487997      -4.54362375       0.97092303      -2.12958631
O        8.97728000       6.36789996      11.58570001       2.79194381       3.20084392      -1.88448098
O       11.13969997       8.10226994       1.01453997      -1.22986891       1.88835365       1.83947814
O       11.98170747       1.66454998      11.75079146       0.54638805      -1.50553529       0.30936724
O        9.94584004       7.34644998       7.85547004      -0.56559277       0.92576962       2.14391646
O        2.84509002       0.04562806       5.20698002       0.94821434      -2.44171348      -2.09882013
O       10.80089997       5.48003002       2.82065995      -0.76340744       0.16262362      -0.23404082
O        7.30746998       8.61290997       0.26422605       1.21851070      -1.06644411       0.56613570
O        5.00595998       0.83027800       3.22090001       0.32496641       0.12921885      -0.61034415
96
Lattice="12.16046505 0.0 0.0 0.0 12.16046505 0.0 0.0 0.0 12.16046505" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.99625652 stress="0.06785356807024007 -0.0021894530568349183 -0.0061434185358947915 -0.0021894530568349183 0.05348465954222468 0.004315474786136637 -0.0061434185358947915 0.004315474786136637 0.07439240645671516" free_energy=-2689.99625652 pbc="T T T" config_type=melt 
Hf       8.76972002       0.85837804       9.76025994      -0.34064651      -4.01028916      -0.04934746
Hf       9.54358003       6.86855997       3.93910004      -2.40930090      -2.58752342      -1.61080743
Hf       3.94873004       2.05432999       9.30006003      -2.59401226      -2.61804837      -1.87435117
Hf       8.46735006       7.89290999      12.03000600      -1.14540121       2.81695048      -0.25796452
Hf       2.59956997       8.97225998       1.02665006       2.50678484      -1.55400188      -0.11527194
Hf       8.29359002       9.28675004       5.21893001      -2.90442781       1.44524927      -1.85789379
Hf       3.77470004       7.08018003       4.40099999      -2.05317083      -2.18241266      -2.18248345
Hf      10.59810005      11.39339994       6.79909003       0.21505438       6.07320685       2.11384762
Hf       8.20472000       4.62815006       0.01310570       0.36825123      -0.12911585      -8.02510830
Hf      10.11470004       9.50418998       9.13803995       0.02547598      -0.08017313      -1.48988584
Hf       4.06308000       4.32990006       6.55801002      -2.36186528      -4.30132900       0.92419618
Hf      10.21109994       2.08949003      12.09697599       0.98413482       1.33321150       1.53022665
Hf       2.40735996       9.31594002       9.95068006       0.42324068      -1.27039853      -1.53505884
Hf       5.82196006       8.12212005       2.21326994       2.41776284       0.56911543       1.49484168
Hf       6.27520005      10.11069998       9.16599005      -3.74204957      -1.28345646      -1.60339865
Hf       5.56262999       6.88784999      10.90380004      -2.84952683       3.62683410      -0.26482227
Hf       8.74124994       3.55135997       3.08031998      -1.28802446      -1.32331227       2.37835151
Hf       4.47178994       0.11844597       6.49644998       2.18445459      -2.07593858       2.11731179
Hf       8.32671999       6.75330004       8.81419996       0.55948160       2.71687159       2.39724650
Hf       0.69598804       0.25153302       1.92989997      -1.57866250       1.39566064      -1.54691062
Hf       7.26834000       3.91464997       8.64630005      -2.15218495      -1.83481470       2.98192396
Hf       0.53492001       0.65595397      10.33760003       1.56435318      -0.03659618      -3.73114779
Hf       5.39471999       3.63663000       3.14530003      -1.48877222       3.12521653       1.01382442
Hf       2.90199004       6.39062000       8.43664999      -1.65427012       0.86848383       0.38421361
Hf       2.24637997       3.38389006       3.29619000       2.91510522      -0.20337946       0.31600239
Hf       3.94266002       0.50641503       0.63175999       2.20054394       2.15216472       1.98308564
Hf      11.66609995       9.15435006       1.59321999      -1.54669358       0.88647478       3.46575570
Hf       9.90136998       0.30207300       3.50643994      -1.92116671       0.89009371      -0.44937015
Hf       0.41240101       5.97683999       2.86288004      -0.60546024       3.00564124       0.61899104
Hf      11.92750909       8.03083995       5.67870005       2.06620065       0.54235859      -1.95110836
Hf       1.67226994       1.10348000       6.15430994      -2.79221123       1.59683997       1.65194642
Hf       6.73812998       0.21550399       3.43636003      -0.67635857      -2.92171841      -2.25275839
O        4.42855998       7.89888005       0.19028197      -0.29961054      -0.08389905       0.48797513
O        3.61931994       6.33220004       6.59872995       3.12569933      -1.23981655      -1.49308485
O        2.81676002       5.37815999       3.53834997      -1.94402636       0.93754308       0.85573132
O        3.82776004       8.04444994       2.61179003      -0.66798081       1.16915923       0.78713903
O        1.60070998       2.72609001       5.06262997      -0.72159798      -1.02609487      -1.81365556
O        9.95472998       3.75404002      11.34630003      -0.94049699       0.72436896       0.81018577
O        2.35617997       1.23965994       1.94495998      -0.81732273      -1.59987536      -0.02745193
O        4.19538002       1.27733002      10.99910002       0.77905523       0.65596842       2.04199786
O        8.10894005       7.92447005       3.01701004       1.67917703      -1.77766741       1.44560824
O        6.91526004       8.22021001       9.52172002      -1.84588109      -3.00824478      -0.38205296
O        8.09924001       1.23599003       2.35270001       2.30287711       0.36395605       2.73209624
O        5.28221003       5.89865003       3.52653000       0.73360576      -0.31195856       0.13523142
O        2.11932001       8.20928006       8.17031999      -0.37266310      -0.45747351       2.87614822
O        3.21671005       2.00314999       6.84168996       1.73650599      -0.14658597       0.48401072
O       11.73918203       9.95305998       7.01283002       0.38288973      -3.50567463      -2.24665852
O        0.90312296      10.75969999       9.68504005       1.21873130       0.05183508       1.73484581
O       11.12389996       1.57336000       9.87055001      -2.76120139      -0.59442492       1.48518553
O        8.82099997       7.53976997       5.86147999       1.31520379      -0.03275316      -1.90342886
O       12.01701303       0.78195998       7.22341000       0.89481697      -2.14418854      -2.16016151
O        4.19312997       0.31464498       8.49475001       0.62995759       1.87450109       0.98351144
O        1.57341995       8.25090995      11.74209994       1.02625277       2.26091291      -1.82889962
O        8.60399003       5.18013995       7.90733000       0.06872171      -2.27902415      -0.36807999
O        3.55503000       6.46769996      10.20509997       2.00646912      -0.86731902      -0.54410446
O        7.20608000      11.59730005       9.87543000       1.67428527       1.16753150      -0.25869642
O        1.94486002       1.79771998       9.55192004      -0.27132794      -0.59765463       0.88106148
O        5.14827005      10.41429997       7.55500995       2.24648037       0.96912347      -0.40213971
O        6.91240002       2.93094994       4.29828005      -0.32101448      -0.66029881      -2.88560824
O        2.62646005       4.37516994       7.91330005       1.68004929       1.36796480      -0.60420742
O       10.93170004       8.75405004       4.10110006       0.62345573      -1.54765269       2.39495310
O        2.04411994       7.73514000       4.91037001      -3.39603041       0.75474793       1.03982956
O        8.60831003       5.10660003       4.40220995       2.40074780       0.35232058      -2.51705599
O        5.27345997       3.25956997       8.07360003       1.08891606       2.30478405      -1.09487408
O        8.76985001       9.69484004       7.20885003       0.55013610       1.40132658      -0.98807554
O       11.72509997       1.18311998       3.14295999       0.59729515      -0.66585295       0.37456756
O        1.08384997       8.05915997       2.18050004      -1.12790364      -1.00549209      -0.54824742
O        6.91305997       6.26636000       0.04896411      -1.20155883      -0.17193392       0.27866089
O        8.18298998      10.84690001       3.72204000       1.45370654       2.06627172       1.77750056
O        9.63211004       0.62417405       5.44721003       1.26129283      -2.40446041      -1.01788816
O        3.90322996       3.14834002       1.83094006       1.82579497       0.39121108       2.23886786
O        4.47034005       8.96391997       9.78757004      -1.40345571       1.84565339       0.70254165
O        8.41338994       1.50154005      11.58329995       1.94388334      -0.34057786      -0.49559568
O       10.78469996      10.96279994       2.78787003       2.32815558      -1.99236451      -2.34241777
O       10.17809997       2.84315005       1.90685006      -0.94546826       0.08904297      -0.78815040
O        3.52400999      11.01450003      12.14068034      -2.35110666      -3.37003925       0.41249064
O        6.51308002       5.78394000       9.10499000       0.36006701       0.23234617       0.00708099
O       10.09750004      11.47459999       8.77724005      -0.56894985       0.93327626      -0.52663389
O        0.66822303       4.18906996       2.61307004      -0.77745186      -1.62904557      -1.24560956
O        5.45163997      11.98014603       4.78512999       0.02626934       1.63356282       1.94192212
O        8.67076995       9.11992998      10.27320003       2.78634176      -0.17833010       2.26087473
O        6.24166002       9.48466003       3.68648997      -1.44823330      -2.80660246      -0.28043650
O       11.71130003       6.14860997       4.61948998      -0.27910504       2.56092187       2.07761854
O        1.01849002      10.47030001       1.33851005      -0.12763134       0.15195376      -0.19114872
O        7.91918000       1.77857004       8.46678994      -1.06012272       4.11631062      -0.86633650
O        4.03677995       3.34981996       4.57589994       1.66611293       1.17039539       0.91410793
O        6.92508995       3.92127001      10.81409995       1.74731947      -0.37276745      -1.78302337
O        7.67664999       4.28568996       1.71291995      -2.35818831      -0.80259959       4.13210686
O        8.93880995       6.23764999      11.13320004       1.24668862       0.47184339      -3.06155591
O        9.97000997       8.73509005       0.73629597       2.07452819       0.40302117      -0.08771432
O       12.12826973       1.09000997       0.02222994       0.70369114      -1.43576625       2.97654914
O       10.62550001       7.79371003       8.55842002      -1.33015578      -1.24511524      -0.62075026
O        2.84088005      11.68124909       5.92533994      -2.56811325       0.10954701      -1.13933075
O       10.69919997       6.24831995       2.17452001       0.65019793       0.77555986       1.28219577
O        6.79956003       8.60338006       0.60228497       0.94619113       1.07108501      -0.36848350
O        5.42125996      12.14502685       1.93357000      -0.20160981       1.29164286      -0.24511391
96
Lattice="12.17618372 0.0 0.0 0.0 12.17618372 0.0 0.0 0.0 12.17618372" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.93361288 stress="0.039346657498049546 0.004315353994210525 0.004505072016589496 0.004315353994210525 0.044169410339207474 -0.009779879793886954 0.004505072016589496 -0.009779879793886954 0.02744645230688914" free_energy=-2691.93361288 pbc="T T T" config_type=melt 
Hf       8.56696001       0.53300696      10.13459995       1.86873256       3.61888543      -3.88095873
Hf       9.26003995       6.31919997       4.19778999       1.41258484       0.27592531      -2.34614118
Hf       3.52009003       1.86343999       9.18496002       4.19050738      -1.86321179       1.59478961
Hf       8.56985003       8.14167002      11.91495271       0.38995531      -1.76253082      -5.98064735
Hf       3.24905000       9.21240003       1.12131998      -2.61288242       2.51911648       0.70764760
Hf       8.75027002       9.60343001       4.83223004       0.69384113       0.51152014       1.36053288
Hf       2.98759994       7.20680005       4.53319003       4.92880984      -2.62790130      -2.45121932
Hf      10.72090000      11.33969999       6.75087003       3.98292069      -0.71925301      -3.84435917
Hf       7.84685003       4.76498999      11.88592870      -2.00755599       2.32183353       0.91065825
Hf       9.43501001       9.75314995       8.64542005       1.06641318      -4.72916761       5.03556567
Hf       3.67912000       3.53511994       6.64685997       1.30001822       8.57283452      -2.48926075
Hf      10.73659997       2.55716004       0.26479401      -2.94987699      -2.22661012      -1.74220082
Hf       2.57040005       9.64634996       9.85366994      -3.03645140       2.80507488       5.31046553
Hf       5.92919997       8.35018997       2.35365997      -0.29314729      -4.97055160      -1.50141822
Hf       5.75387997      10.33850001       8.93446999      -1.49363900      -1.48748104       3.22660556
Hf       4.91342997       7.31911998      10.96029997       4.09000853       1.26824442      -0.38545983
Hf       8.62130000       3.00756998       3.30041998      -2.73601350       2.58580571      -0.01845147
Hf       5.10004995      12.15631645       6.53682003      -6.05139459      -2.30742485       0.06403133
Hf       8.43995998       6.58621004       8.84515999      -1.01966906      -4.69150212       0.51692645
Hf       0.70243405      12.03692373       1.59141004       1.46705831      -1.09630896       2.39835224
Hf       7.04656001       3.68557995       8.87258003       0.82094294       3.40336926      -5.45897991
Hf       0.38630294       0.54920299      10.13220003       1.06458219      -2.11574437       1.36522325
Hf       5.79329001       4.98390998       3.28826998      -0.79989460      -2.05533056       1.22582985
Hf       3.05062996       6.56181006       8.05543001      -0.22959510      -2.82154916       3.23451758
Hf       2.34437002       3.03147999       3.36910998       0.19237222       1.65575110      -2.55443288
Hf       4.06394000       0.63656601       0.74093503       0.79870712      -1.00925717       3.89630624
Hf      11.61354577       8.77673995       1.80906006       1.36989450       0.13047411       1.05630625
Hf      10.28360003      12.07986658       3.15716000       0.35556434      -0.31229325      -0.51599289
Hf       0.19492901       5.87443003       3.10389005       0.64958765      -1.38523123      -1.44660732
Hf       0.15529005       8.37673003       5.58291003      -5.33688491      -0.24909654      -3.52386598
Hf       1.69053002       1.17276996       6.60529998      -1.43514647      -4.38820849      -2.30529855
Hf       6.64402000      11.95066570       3.27774001       2.00150368      -1.49001254      -2.97745935
O        4.65569998       8.05154995       0.62794406       2.83178255      -1.70754411       0.66111156
O        3.58482994       6.65992003       6.31040998       1.25211730       1.01486358      -3.27677263
O        2.06124003       5.38076006       4.23668998      -0.63846488       2.40181378      -1.17650131
O        3.85779003       8.58900000       2.89560997      -1.75434172      -0.43149503       0.88947795
O        1.66038995       2.68474002       5.39735997       2.48513689       0.85871226      -1.16117745
O        9.68333001       4.16767001      11.79236167       3.47526556      -3.95457855       1.69226567
O        2.48636003       1.20498996       2.18545999       1.05482981      -0.35682174      -1.28205491
O        3.75062001       1.21563000      11.13300002      -0.52939133       1.46160018      -2.40926354
O        7.58046996       6.71504003       3.38117998       0.90640788       1.17864799       0.42373414
O        6.04773999       8.55895003       9.62333003      -1.61684799      -0.06451608       0.80109723
O        8.47101996       1.06113006       3.78244003      -0.43968152      -1.87229821       0.25123116
O        5.31448996       6.91798000       3.74191002      -2.35032274      -2.06062246       0.98858784
O        2.38852001       8.21099001       8.76588001      -1.41792431      -2.10937790      -3.86670153
O        3.61119004       1.75759997       6.96516003       1.22475911      -2.08655533       1.13939603
O       11.87222977       9.65950998       6.89549996      -1.46070158       2.05829019       1.23210396
O        1.44217995      11.12109999      10.75329997      -1.56210476      -0.30534188      -1.50843784
O       10.98300003       1.49742001      10.25799997      -2.96264125       1.35883828       1.06533807
O        9.47467003       7.98284997       5.37130002       0.53975831      -1.92817574      -1.34528405
O       12.05668373       0.40570703       6.24954002      -0.71803310      -0.15467136       0.78547264
O        4.79876003       0.43154295       8.57814006       0.54139377      -0.62571316      -0.35169933
O        2.69625005       8.49683006      11.44020002      -0.20492161       0.15641895      -0.53642175
O        9.03777005       4.59592003       8.40228005      -3.30177071       2.30768151       1.58656430
O        4.02591999       6.28844000       9.72595006      -1.26669542      -1.31142258      -0.97959816
O        7.45603995      11.23959995       9.17984006       2.03842213       1.23061333       1.06206905
O        1.41916003       1.16617996       8.57378001       2.10089469       1.68542552       1.29703361
O        5.53186004      10.15260000       7.01941004      -0.18065350       3.35875207      -0.87935884
O        6.67266995       3.37423006       3.93677998       4.33198895      -0.77521429      -2.04669534
O        2.25957995       4.73218005       7.72701995       1.97291850      -0.77259773      -0.38614602
O       11.68020003       9.40999002       3.66322996       1.07360463      -4.04295872      -0.02957467
O        1.91172002       8.59336005       5.22540997       0.98050539       0.44523408       0.14905331
O        9.54471000       4.38714998       4.29295003      -0.18821399      -1.05046333       0.23620874
O        4.85281997       3.30260001       8.81989003      -1.81629005      -1.13790498      -1.84132898
O        8.89517002       9.79413997       6.93242996      -2.02581646       2.61118273      -4.41791091
O        0.08112602       0.46651197       3.42439996      -1.70586887      -1.54165769      -2.52130161
O        0.86145294       7.26266000       1.80953006      -1.06918678       0.23253345       1.77424564
O        6.36723002       6.09195999      11.62930005      -0.68148325       0.70700030       0.58029249
O        8.44977995      10.58360001       3.17140004      -0.09503368       1.08320285       0.26449192
O       10.41500005      10.63599998       4.78255998      -2.46228322       3.34771201       2.40946396
O        4.00465002       4.05877998       2.70989005       0.23341090      -0.40815120       0.43576297
O        4.13968999      10.42640000      10.33660004       3.92984311       0.95172584      -2.42920344
O        9.07943001       1.11056001      11.84919474       0.11039885       0.99772797       0.83096296
O       10.99100002      11.04969994       1.46863003       1.07383513       1.39148486       1.37981646
O       10.27120005       1.87974000       2.34859005       0.12695941       1.55428894      -3.69147911
O        4.21625006      10.93159997       0.84243094      -1.89141919       0.73964011      -0.53053014
O        6.52709004       6.09609003       8.39269995       2.17816589      -1.28751502       0.42213846
O       10.46300003      11.53715775       8.65538005      -0.80256751       0.14501810       2.28347353
O        0.94303800       3.62627999       2.18965006      -0.75027667       1.42660297       1.44831021
O        5.41591002       0.24539905       4.58804995      -0.48094216      -0.02244724       3.44263660
O        8.55523995       8.99657997      10.12299994      -0.48127593       1.36904730       1.14545161
O        5.98505005      10.10130004       2.47187999       0.79236620       5.41210937       3.15124000
O       11.67502978       6.43348003       4.83407997       1.03692647       1.92040998       0.74268135
O        1.54038002      10.15180003       1.96565004      -1.91870193       1.43264438      -2.17756175
O        8.07104000       2.07443000       8.71336997       0.58391802      -4.20063694       2.48284350
O        5.07712999       3.97013006       5.26704997      -4.19630329       0.40010414       3.15122980
O        6.70282001       3.65730003      10.59810002       1.46696120       0.02917543       5.56342909
O        7.90258006       4.75376002       1.95208005      -0.88909617      -2.60105852      -2.42556360
O        8.79921000       6.50399998      10.82640006      -1.02966170      -2.94112588       0.58717875
O       10.17889995       8.44002999       0.43205398       5.35581857       1.56286155       3.07343875
O        0.60197202       1.09447003      12.02668770      -1.10044991       0.85953228       1.78419032
O        9.92201998       7.71437997       8.50121994       1.03290605       3.10434862      -1.80941239
O        2.90436002      11.74428474       6.37364005       1.63284779       0.94499439      -0.07609301
O       10.47470000       6.59517999       2.54106994       0.82537020       0.18971165       1.17495458
O        7.26525998       8.64663998       0.77405997      -4.53362761       0.82578575       4.29884106
O        5.86770001       0.60317003       1.82651998      -1.30837174       1.63496061      -2.01275153
96
Lattice="12.21409238 0.0 0.0 0.0 12.21409238 0.0 0.0 0.0 12.21409238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.82939593 stress="0.03449395517480766 0.011822727166335643 -0.009188849318403436 0.011822727166335643 0.04514323368661154 0.002107966191838218 -0.009188849318403436 0.002107966191838218 0.05163818201809078" free_energy=-2683.82939593 pbc="T T T" config_type=melt 
Hf       8.55608994      11.98213736       9.84425995       0.72840208      -0.54404962       4.11223646
Hf       9.54115002       6.29940996       3.82573002       1.44392650      -0.56470531       0.73472701
Hf       3.68544005       1.21696001       9.07793997       1.43872246      -0.85784343       7.58361067
Hf       9.36262995       8.58445998      11.34679997      -2.47271281      -1.44380349       1.24780073
Hf       3.14006996       9.60398005       1.97329997      -1.98054944      -4.28955671       3.80799743
Hf       9.81986999       9.61230004       4.56061995       1.39851510      -1.13064920       4.58325134
Hf       3.27399003       7.10703995       4.56367995       2.04402503       9.46322985       3.46391474
Hf      10.84190005      11.74733243       6.83032004       0.05498533      -4.40733685      -1.33829652
Hf       6.88944003       5.60497004      12.01037036       1.73788689       3.32529285       0.28994882
Hf       8.84439004       9.39087003       7.69819005      -0.53836088      -1.52502973      -0.68387595
Hf       3.42457000       3.65987999       7.14200999       0.57544138       3.65027553      -1.50982691
Hf      10.74380000       2.43371006      11.80456144       1.51061950       1.26057646      -2.22945492
Hf       2.35786995       9.58240996      10.31719998      -5.84135313       3.51836492      -4.27431432
Hf       6.46319996       7.87048998       2.45877997      -1.25709835       0.16959776       1.43000284
Hf       5.22233001      10.33680006       9.14842994       1.64532090       1.01374460      -1.57548768
Hf       4.49639997       8.02775997      11.50719995       0.22743551      -4.55710541       1.20792740
Hf       8.63074003       3.04839000       2.63378996      -2.50002805       3.35301884       1.53436369
Hf       4.52465996      11.20360000       6.48399995       0.08086179      -1.77386355      -4.03972059
Hf       8.66687995       6.52605002       8.57155995       1.17535452      -3.72852899       2.40772306
Hf       0.80775799       0.20099901       1.16996995      -2.73595493      -1.27972490       1.11654934
Hf       7.01271003       3.20288996       9.35746998      -1.40446530       2.13931066      -0.86703188
Hf       0.32716704       0.85560206       9.56899998      -2.48273572      -7.90801209       3.35185001
Hf       5.81464998       4.60819995       4.03503999      -2.36759460       0.65797986       0.71145789
Hf       2.80737994       7.46696995       7.86582004      -4.25726490      -1.27236922       1.97051401
Hf       2.52252996       3.51468997       3.59915995       1.43918081      -0.47662377       0.14510297
Hf       4.14515003       0.74474305       1.17964999      -0.92668047       1.21241994      -1.71563200
Hf      11.69782932       8.84793994       2.09685003      -2.14182079      -2.02306335      -0.94150173
Hf      10.40479994       0.69726003       2.90853999       6.96996399      -4.27611904      -3.37546172
Hf       0.99597300       6.08731994       3.49093002      -5.37726491       4.41171808       0.71037660
Hf      11.48007233       7.21671004       6.18595998       2.34591143       1.06864060      -2.41067287
Hf       1.90766999       0.86745705       5.90713997      -2.09176799      -2.84419564       2.90170842
Hf       6.83089996      11.57412438       3.36449999       4.02876348      -3.15147234       2.98080769
O        4.61938000       8.27679005       1.41844001       1.71848697       0.66277162      -1.75742604
O        3.91833006       7.49271995       6.45255001       2.44365165      -0.95844047      -4.12285021
O        2.56868006       5.53753995       4.89641003      -2.56624886      -7.78513631      -1.51594699
O        3.34800999       9.67401003       3.90010004       0.11911420      -1.27557312      -2.69513582
O        1.94179006       2.75995995       5.62303005       1.50509317       1.74723180      -1.66154659
O       10.88670000       4.20430996      11.12295242      -0.61793834      -4.01692168       1.33920296
O        2.97700999       1.96466998       2.18058997      -0.20826514      -0.32998036       0.74069576
O        4.40770001       1.46668006      11.60739997      -0.49979893      -1.44542740       0.50924431
O        7.52002003       6.63788005       3.57055002       0.74168832      -1.41108916      -0.28736771
O        5.81472998       9.09456995      10.47770000      -1.75035822      -0.63416842       1.03331659
O        8.59163002       0.85781403       3.10409994      -5.21492875       0.07447257       0.96974466
O        4.84453995       6.84901004       3.65667000       4.80787296      -0.57858558      -2.25223425
O        1.51216998       8.89851996       8.11055002       0.41991525       0.13390971       1.60825438
O        3.20700001       1.61143000       7.38451994      -3.91570141      -0.08464699      -6.18316644
O       10.98870000       9.89969996       6.69529996      -0.54798030       0.77911375      -0.37032648
O        1.16169002      11.51410006      10.46989996      -1.19639105      -1.15946052      -0.55395526
O       10.73630006       0.97337400      10.25569995      -3.09845516       1.24986811      -0.89624414
O        9.28218000       7.79670000       5.29727996       2.10550566      -2.80154790      -1.19786258
O        0.57016397      12.11119635       7.22974003      -1.48858008       2.89909592      -0.10821064
O        4.93878999       0.13568794       8.02505003       0.72877366      -2.69813832      -0.17285549
O        2.80727002       9.02374995      12.05999035       0.40332965       0.17034843       0.42802468
O       10.33869996       7.48140005       7.94965000      -0.41159563      -0.11816099       0.28323888
O        2.84614002       7.64281001       9.92342998       3.70227466       2.07992914       1.73767121
O        7.13020996      10.62980001       8.44818003      -2.10700297       0.45544576       0.77994134
O        1.62417003       1.96534005       9.39303998       7.09392661       4.29432707      -1.53407119
O        4.13309997       9.62325999       7.58544005       2.42575685       1.85005990       1.50386235
O        6.52177997       2.89277001       4.05927006       1.79100137       0.55217609      -2.30099788
O        2.38329004       5.43946995       8.18149998       2.35236228      -2.18095147      -2.59098798
O       11.58710002       8.22589002       4.49033005      -1.97400401       3.62362336      -2.87746915
O        1.32056996       7.45878004       5.41967994      -1.06770051      -0.63666185       1.08888835
O        9.19933999       4.27178000       4.10189003       0.02061433       0.16569874      -1.78494143
O        5.02049006       2.68087004       8.35689996      -0.05505350       2.10079707       1.81673397
O        8.41487000       9.97944002       5.99569996       0.08116343       2.00583362      -1.55987680
O        0.19215699       1.07795998       2.88218002       1.65640814       0.48897051      -0.38898646
O        1.95810002       6.99333994       2.06044996      -0.08665216       1.30771210       2.56962782
O        4.99750998       6.06252998      11.33005335       1.78323587       2.60758696       1.80685700
O        9.41784998       9.37154000       2.81020005       1.41854395      -0.58042768      -3.54125972
O       10.67059997      11.60726940       4.47265003      -0.55602280       0.38280329       2.64240985
O        4.11570002       4.46200997       3.01754001       0.69290191      -1.32918337      -0.29956305
O        3.41675005      11.27380001       9.84778994       3.21099078      -1.25728016      -0.42944579
O        8.71343005      11.87999994      11.76270533      -0.69707840      -0.99326796      -2.65778635
O       11.10889999      11.74310000       1.37069000      -0.01808241       1.37760260       0.86502770
O       10.07109995       2.22997998       1.48959003      -0.02388190       0.86679194       0.88426864
O        2.85590995      11.25460006       1.17168005       1.20549895       6.10116097      -1.15161280
O        8.15557996       4.59839997       8.47417003      -0.99302978      -1.22090106       0.45874107
O        9.55587997      11.13364244       8.34095996       3.56212333       4.21503882      -2.59078319
O        0.83198196       4.29773006       3.18183995       1.26014934      -3.46885621      -1.30930523
O        6.09893005      11.36587338       5.03793997      -2.76709061       1.56333639       3.01572922
O        8.83733994       9.64071002       9.84575996       1.01019877      -2.31462263       2.05846487
O        6.50262998       9.54025998       3.42437005       1.18693735       0.51609570      -2.54421844
O       11.40089997       5.59129002       5.08482999      -1.33791970       2.12412596       0.56565193
O        0.78623896      10.23320001       2.02463995       0.98446651      -1.52085375      -0.01564242
O        7.83522997       1.59742997       9.83770000       0.01878186      -0.14973525      -0.91432931
O        4.66574005       4.04935002       5.58846001      -1.07794134      -0.19131709       2.42421677
O        6.65835001       4.06396003      11.05589999       0.71216603      -3.19872037      -2.45815647
O        8.21368997       4.52682002       1.48396996      -1.97556362      -0.68317377      -0.60989576
O        8.19738001       6.71379002      10.64359998       0.88037856       0.62788387      -1.29247911
O       11.12389999       8.69077999      12.04033238      -0.79826125       0.18336803       1.81312700
O        0.40234600       1.41114002      11.79894234      -0.55625269       0.79790949       1.86016738
O        7.82635997       7.34952999       7.23510996      -1.96703729       2.64094054       0.86372146
O        2.61776996      11.30369998       5.76281997       2.98511177       2.43891561       0.49033402
O       11.35350001       6.70698995       2.45570996      -1.00097803       1.15991702       0.61819731
O        7.63770000       7.34580994       0.68002704      -1.42586905       1.70491932       1.84103344
O        5.68404005       0.17507998       2.30619994      -3.49642469       1.88333078      -3.32005178
96
Lattice="12.24248691 0.0 0.0 0.0 12.24248691 0.0 0.0 0.0 12.24248691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.76436783 stress="0.04469319883986664 0.024621821900198834 0.009044240480031851 0.024621821900198834 0.07221444091615097 -0.010428830169583262 0.009044240480031851 -0.010428830169583262 0.05044182862913487" free_energy=-2684.7646206 pbc="T T T" config_type=melt 
Hf       8.85669996       0.00740879       9.75797997      -0.43258103      -0.56340110      -3.06674460
Hf       9.85811004       5.61533003       3.00524002       1.48030542       2.38650032       1.56748992
Hf       3.54993006       1.15128996       9.45092003      -0.05257680      -2.04788695       1.95922520
Hf       8.31736001       9.36610004      11.31479998       1.61737647       0.33723115      -1.02257974
Hf       2.29974994       9.72906995       1.50112000       0.67524133      -1.85551804       2.41989465
Hf       9.99431004       8.45435001       4.94224006       4.10232960       1.83321622      -0.29378417
Hf       3.69594999       8.05802998       4.36682995      -3.39129164      -2.09009449       2.86565538
Hf      10.80360000      11.22350004       6.38202006      -0.57103998      -3.50848650       0.28200966
Hf       7.44443997       5.79425006      12.17204548       7.59432571      -3.37261529      -1.34587858
Hf       8.27601003       9.51465001       7.68407000       1.68687059       0.87226193       1.60018275
Hf       4.30570003       3.77817996       7.20717996      -0.68496147       2.28421600       1.48861163
Hf      10.17569999       1.88212003      12.12622993      -0.64833375      -0.31403686      -0.41677512
Hf       2.10419005      10.01219998      10.40500005       1.92294425       1.38026180      -1.11730420
Hf       6.56900997       7.93936001       2.19247001       0.31593125       0.43113659       1.59439089
Hf       5.55887001       9.92966003       9.03693997      -0.57532414       1.53780376      -1.74747069
Hf       4.54224997       7.84970999      11.84736591      -1.12384945       0.99461040      -2.15231715
Hf       8.12532999       3.04284000       2.64559004       1.79119115       1.21223787      -2.30958320
Hf       3.81310998      11.27170006       5.49927995       3.92347965      -6.59544480      -0.71156556
Hf       8.51348000       6.19457999       8.72573999       2.07769579       5.61394560       2.98619584
Hf       1.32218002       0.60475302       1.39358004      -0.80568913      -1.06784291      -1.06142585
Hf       6.97139003       3.23128004       9.71195005      -1.57488500       0.34951678      -3.31991543
Hf       0.32624697       0.50074195       9.99826999       0.70404239      -2.65005106       5.24647012
Hf       5.88434999       4.89823995       4.11247000       2.01600206      -1.66531233       2.71062783
Hf       3.26694999       7.08234001       7.98255003      -5.58621896       0.94646537      -1.32219688
Hf       2.65536003       3.24531997       2.92014996      -2.19404343      -1.55324962      -1.81565172
Hf       4.75765004       0.77826003       0.65081501      -2.02384655      -0.20824984      -0.87698398
Hf      10.99239996       8.98419995       1.51263002      -0.18688840      -1.40477541       4.06510966
Hf      10.35369999       0.89257095       3.40014005      -1.42420339      -5.68070853      -0.08624442
Hf       0.88234394       6.10331996       2.37593996      -2.04159878       0.26165132       4.56628631
Hf      11.49990001       6.93678994       7.40209002       0.49288366       1.10988843      -1.53975258
Hf       1.78999005       1.67890001       7.04437998      -2.19404959       0.20299651      -0.89578728
Hf       6.89527004      11.83884893       3.23569002      -0.62134770       0.69625789      -0.32684667
O        4.80433003       8.17070004       1.64660004      -2.13872381       1.28876582      -1.57932752
O        3.30661002       8.21852005       6.37328994       0.94876496      -0.56325947      -1.32695252
O        2.32389004       6.79528002       3.86867006      -0.14302042      -0.56776684      -1.95732168
O        3.46583996       9.81911001       3.64862005      -1.38276034       1.88565051      -0.30908501
O        2.09160000       3.27979003       6.28653001       1.47001761       1.67974712      -3.07400378
O        9.95958998       3.63948005      11.79239996      -0.00230074      -1.15708662      -0.45210150
O        3.37464005       2.05813002       1.41256005      -0.62508109      -0.86680264       0.83825788
O        4.61511995       0.79174305      10.93080005       2.12307095       1.38261741       3.00125443
O        7.66946997       5.82079006       3.67226996      -2.12892841      -0.05327265       0.11549994
O        5.20360001       9.45483995      11.15419997       0.44967944      -0.31698466      -0.33867012
O        8.42801997       0.55171098       3.93893006       0.14898241       0.74446484      -0.58989240
O        5.33190005       7.13943003       4.19540000       2.63442063      -2.10729004      -1.68850385
O        1.82715995       8.90668003       9.08234001      -0.29774334      -1.45274374      -1.74354509
O        2.90034994       2.71784997       8.33543004      -0.84762462      -3.06923031       1.76232999
O       11.41360003       9.01698998       6.78161997      -0.93234863      -0.45987522       0.35194582
O        0.42876397      10.85870001      10.82939994       0.09904456       2.34556617      -1.34521402
O       10.74640004       0.99465603      10.20989999      -3.37766298       0.79071564       0.17236754
O       10.02129994       6.54459000       5.30800002       0.76219840       0.90970920       0.62649257
O        1.30674995       0.13806097       8.43859001       0.97527263       1.20375918      -1.34947346
O        4.51438999      10.42450001       7.13590995       1.35237685       0.18604681      -1.50509572
O        2.45602994       8.78990997      11.94018685       2.26577741      -0.36577355       1.57207020
O       10.42340002       6.31317002       8.85325994       2.18982574      -2.04858263      -1.53197620
O        3.82117998       7.32093004       9.75698000       2.11667958       1.23983467       4.44593643
O        7.29578006      11.17070003       8.25600997      -3.50162864      -1.17999082       1.16181622
O        2.02778003       1.27078006      10.93120001      -0.17783753      -0.80254425      -2.16603509
O        6.78160002       8.14735998       9.24323995      -0.14963817       2.61802922      -1.52562261
O        6.52663003       2.88478999       3.59620996      -0.84573254       2.57298986       0.29524564
O        4.47711003       5.70775995       7.74923002       0.06106180      -3.00807949      -1.29497518
O       11.69789996       9.55715997       4.25477998      -2.26283385      -0.79462624       1.18950807
O        0.96104502       6.06945994       7.59220005       0.57017839       2.00743037       0.31295566
O        9.54955004       3.58945003       3.71354000       0.37157030       0.38165583       0.46500194
O        5.28108002       2.75724996       8.64820000      -0.05546323      -0.26300998       1.76092129
O        9.05886002      10.08600002       5.91034005       0.36693302       1.08522452       0.28622714
O        1.09225999       1.29532000       3.20124995       0.67797323       0.57553734      -2.79136655
O        0.86719497       7.94396000       1.91686996      -0.45017756       3.61046441      -1.94022115
O        5.97826994       6.19138005       0.89624602      -3.31309318       1.16159629       1.30349182
O        9.80295997       8.26782005       3.01552004      -1.15960294      -0.53868359      -1.76979647
O       11.02829995       0.60113904       5.24115996       0.34655601      -0.88013548       1.27931579
O        4.16711006       3.94803002       3.64613005       0.60578950       1.58487021       0.05105871
O        4.07216002      11.18019995       9.33319995      -2.16420726       1.12124532       1.82052669
O        8.21729996      12.03539998      11.53449997       1.02485348      -1.53772214      -0.16262916
O       10.16950002      11.09672688       2.64590002       0.98677428       2.67517691      -0.41791725
O        9.67147994       1.86917996       1.82325999      -0.70198216      -0.15737867      -0.89133880
O        3.32316994      11.43638489       1.14904995       0.03950411       1.52903082      -0.41790575
O        7.30180006       4.80455003       8.42492997      -0.48608036      -3.56122708       1.66583238
O       10.21439996      11.56112396       8.25344994       0.89598577       0.34144489      -3.14826637
O        1.79106004       4.47024995       1.70249997       0.88903885      -0.61121221       1.17428062
O        5.34321003      11.80214792       4.44200004       0.92704123       1.18884970      -0.40859287
O        8.86831000      10.02530006       9.55862000       0.41519504      -0.96645374       1.50007884
O        6.64515995       9.95463005       2.84547998       1.11612835      -1.61861109      -0.99753870
O       11.80745589       5.56348004       3.81451003       1.09566387      -0.02200692      -3.83187433
O        0.73083901      10.70139996       1.38888994      -0.23913274       1.85067661       0.25797485
O        7.65650996       1.50857004       9.19141995       1.71642402       0.23056359       1.41925763
O        5.75289004       3.72067002       6.11430001       0.72115518       1.73856964      -3.69443247
O        6.74838003       3.95526998      11.51490000       0.53062945       1.34973382      -0.32391691
O        8.58186996       4.93152996       1.66044005      -2.83932909      -1.76824421      -2.88789655
O        8.94190999       6.64349999      10.67330003      -4.58103690      -0.72487051       0.27003101
O       10.00190001       9.10012002      12.07431995       0.51324228       0.88592494       1.12753553
O       11.93106987       1.05171998       0.24741895       3.12963594       0.24276568       1.83578618
O        9.06000996       7.78507994       7.55512000      -1.48027468      -0.47622610      -0.94154677
O        2.74201994       0.34677199       6.07261005      -1.43107194       3.17374039       0.70169825
O       10.55390003       6.50529002       1.18919000       1.62248220       0.87338489       2.87292247
O        7.47780001       8.03828003       0.21857797      -1.92138304      -0.74559605       2.52783356
O        6.54038005       1.05091001       1.26264994      -0.79111742      -1.64301987       2.31423876
96
Lattice="12.25654927 0.0 0.0 0.0 12.25654927 0.0 0.0 0.0 12.25654927" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.30669756 stress="0.030127236793592842 0.00563976397027201 -0.0016546661620091966 0.00563976397027201 0.03347202613231392 -0.0013515127495237012 -0.0016546661620091966 -0.0013515127495237012 0.019057102964562245" free_energy=-2691.3067061 pbc="T T T" config_type=melt 
Hf       8.74735998       0.06016838       9.43292001       3.91190753      -1.10833474       1.59673151
Hf       9.46349998       5.51991995       2.76950997      -3.48022291       0.02720646       1.64361514
Hf       3.71534004       1.36170005       9.96095005       0.25053083      -1.79520938      -0.97934301
Hf       7.93694003       9.45270000      11.66420005       2.17523910      -0.48350872      -1.24776620
Hf       2.38404003       9.77205003       2.34457002       4.58306625       5.11560257       0.96141814
Hf      10.35499995       8.05084002       4.86098004      -0.31109488       0.32459650       3.95770076
Hf       3.48206003       7.50516006       4.10479998      -0.69250686      -0.48381273       3.51519965
Hf      11.13040000      10.84550006       6.32552995      -0.21903966      -2.56075967       1.62522113
Hf       6.87408002       5.51074004       0.01850322       2.80149642       0.66019918      -2.46038502
Hf       8.48239998       9.45212002       7.66088001      -2.64830919       0.86722471      -3.34243519
Hf       4.41917005       3.52109003       7.12624994      -0.18211027       6.27813248       0.28281206
Hf      10.19500001       1.41934003      12.20677984      -0.08441137       3.56167980      -3.18433889
Hf       2.76120996       9.88170999      10.06169999       1.04314295       0.29609738       0.27162337
Hf       6.38881995       8.49915003       2.82843995      -2.64623363      -3.76142642      -2.92048631
Hf       5.38632001      10.33030006       8.15973995       3.68084575      -2.19991119       0.94206085
Hf       5.19322997       8.06306997      11.03249995      -1.72171685      -1.51231047       2.92892072
Hf       8.25142004       2.47656999       2.38806005       5.23497686       6.99202231      -2.89856561
Hf       3.55019995      11.31329995       5.16932001       1.91312727      -2.09806601      -1.04043939
Hf       8.74068004       6.68713994       9.31376000      -0.79246017       1.39818065      -0.38931573
Hf       1.78458998       1.01982996       1.33286002      -2.22732381      -1.67542997       2.95623884
Hf       6.77120002       2.98367001       9.76708000       4.28732344       1.99231518       5.31238599
Hf       0.42427994       0.57930605      10.40370000      -1.22424695      -5.72853630       2.35264578
Hf       5.90052000       4.87156002       4.10439000       4.77301029      -1.30652331      -3.24687690
Hf       3.14828000       7.19384003       7.95395003      -1.54811825      -1.14878187       0.77703240
Hf       2.90226005       3.91037005       2.19225004      -3.01296480      -3.96109407      -1.75459496
Hf       4.62906995       0.27699495       0.23015704      -1.61503946      -1.61439432       3.75554038
Hf      10.63830003       8.97354001       2.10862997      -0.64668409       4.82316207      -1.87985269
Hf       9.89551000      12.13661232       3.58134004       3.03148445       9.32802013      -0.22593319
Hf       0.58582800       6.61788002       2.18544005      -2.02763558      -1.44959116       4.06650662
Hf      11.69019999       7.47725006       7.82871004       2.19290538       1.48374798       1.21647110
Hf       1.98486996       1.82115996       6.95190004      -3.63328494      -3.65098075      -0.82057710
Hf       6.57058997      11.76222131       3.30256998      -2.42589337       3.45197423       1.56232445
O        4.30028998       8.69632003       2.67034996       1.26302845      -0.23082277       0.17400583
O        3.27973002       7.47936002       5.97939997       0.72887491      -1.09781976       1.66021605
O        1.54901996       7.01090000       3.92392003       0.05461863      -0.29712368      -3.26995261
O        2.87722004       9.41372001       4.68822006       0.10771825       2.61501742      -2.95437803
O        3.01628003       3.02832000       5.93625005       0.06718711      -1.03156008      -0.38394930
O        9.61817003       3.28801998      12.24225960       0.74533080      -3.04513003       1.00628551
O        3.67427006       1.72338003       1.54047003      -0.03335912       0.58024329      -2.36571829
O        5.29697994       1.57926998      10.98429997       0.05480825      -0.77377358       1.93712399
O        7.81104002       5.72015005       4.09474998       0.97252613      -0.49408084      -0.98381556
O        5.85561997       9.65956003      10.20559997       1.67783638       0.59916876      -0.66045600
O        8.18499996       0.97647205       3.40860996      -2.67199004      -6.25140522       4.83743054
O        5.67807001       6.70636998       3.98651006      -3.58877575       5.22730895      -1.74903589
O        3.75255999       9.26267005       8.09651000      -2.91467350      -0.47080571       3.27191498
O        2.91330001       2.36329006       8.46009000       0.43177311       1.08800755      -1.23369744
O       11.83049997       9.42200004       7.70671999       0.00729140       0.14528923      -2.07694336
O        0.99108798      10.72680004       9.94355997       1.74481030       1.59865145       1.65183552
O       10.68329995       0.15590698      10.54890003       2.38194333       2.16648294      -0.84621955
O       11.19264929       6.64132999       6.23155004      -0.30604154       1.45457607      -3.39444215
O        0.91180294       1.07420001       8.73813999      -0.13036219       1.45299552      -2.68839279
O        4.85421002      11.11260005       6.52403003      -0.61898764       1.76610727      -1.13209928
O        3.74498005       9.13147999      11.68814922      -3.13464817       2.04122086      -0.96659629
O       10.64000002       6.77605006       9.24446000      -2.09757236      -1.28045483       1.91309053
O        3.77250005       7.05913001      10.27409998       0.11152156       0.19127141      -4.03664159
O        7.43858003      11.37580001       8.57293997      -3.83364526      -1.13084922      -2.28572022
O        2.43862004       0.73830805      11.37649998      -1.21431556       1.99716241       1.67979157
O        6.27932999       8.89373995       7.24360003       1.85640511       2.12372806       1.40676712
O        6.70692998       3.36098996       2.52123996      -4.65014521       1.32329826       1.67347407
O        3.44712997       5.27790005       7.52542994       1.96601099      -2.55178409       0.78748193
O       11.50049998       9.72290004       4.39060003      -0.97256975      -2.38265381      -0.37341375
O        1.22679001       7.11666998       8.66024999       2.12246253       0.62114304      -1.98663570
O        9.34802000       3.74237995       3.50622995      -1.18785891      -3.40150170      -1.71575745
O        5.15404002       2.41647000       8.81898002       1.01018472       1.31483211      -3.13626399
O        9.62272003       9.58955001       5.95401996       0.12713043       0.09177690      -1.85825335
O        1.34615004       2.55666004       2.56450999       2.62420729       0.39026091      -1.65915118
O        0.85217495       8.97819995       1.90943997      -5.16272390      -4.62577517      -1.76962316
O        5.49135006       6.78166000       0.31264901      -0.60857148      -1.31800298       0.70292772
O        9.19327003       7.97514001       3.23576994      -1.21625912       1.01556429       2.39651472
O       10.96339998       0.23343995       5.17010995       0.05511746      -0.99853112       1.04374170
O        3.87677999       4.27967005       3.63762996       1.45596593       1.58409029       1.21567482
O        3.95692998      11.63130004      10.08280001      -0.18450306      -0.69287747      -1.48751584
O        8.61507002      11.23080001      11.00419995      -2.28521668      -1.15511961       1.21644206
O        9.37662997      10.67609997       2.93684999      -2.39734184      -6.97207507      -2.73397935
O        9.81835000       1.11241005       1.69440996      -0.32513434      -2.56384277       3.98973385
O        3.68397001      11.11150003       1.31400001      -1.73880026       1.00518200      -1.87695062
O        7.63302994       4.87451998       9.65927997       0.60074061       0.93649242      -2.33330908
O        9.87758002      11.12009996       7.84280997      -0.42234127       1.70447638       0.24042697
O        1.92502000       5.46599003       1.46007994       0.62232029      -0.51276716       0.01897370
O        4.78839002       0.19853195       4.09914996       1.96997966      -1.64074568      -0.39044297
O        8.39518998       8.90784000       9.37265995       0.56678219      -2.67289340       5.71022444
O        6.75047002       9.94759997       3.91114000      -0.13945020       0.69418742       0.15273861
O       11.34794333       5.23590004       3.07285001       4.27024194       1.77835498      -0.54931572
O        1.37615003      11.46540005       2.47179006       0.75280167       2.03303292      -0.52342303
O        8.42720997       1.81872005      10.32940006      -2.12344010      -0.01197828      -2.07925894
O        5.72857006       4.61996995       5.88897997      -1.60817809      -3.20937104       4.46244286
O        6.64075001       3.76617996      11.51096928      -2.17082513      -1.59712632       0.05591258
O        8.05007006       5.17592997       1.38992002       1.25936255       0.82061057       0.57448202
O        8.01965997       7.13965003      11.35320004      -0.75518087       0.68392817      -1.30367429
O        9.81105000       9.53130995       0.43421596      -1.80123970      -1.12675548       0.39455445
O       12.18813162       1.24522006       0.39330605       1.52360887      -0.12767587      -2.14574749
O        8.90071000       7.58474000       7.19486995       0.03195517      -0.93365472       2.21896080
O        2.21398004      12.20042396       6.10522999      -1.68657539       3.77004590       2.15435029
O       10.68979997       7.17411005       1.95510002       3.58653018      -1.85027755      -3.00694583
O        6.29233995       9.05241005       0.73834899       3.69639804       1.05782159       1.19715262
O        5.82774000      12.06618324       1.63559005       2.79349271       0.51541512      -1.12049052
96
Lattice="12.27220463 0.0 0.0 0.0 12.27220463 0.0 0.0 0.0 12.27220463" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.25973819 stress="0.04171935391032265 0.01352690751983291 -0.005451207617571547 0.01352690751983291 0.03437210043827897 -0.0006078072400742898 -0.005451207617571547 -0.0006078072400742898 0.023772404381348467" free_energy=-2690.25973842 pbc="T T T" config_type=melt 
Hf       9.10924000      11.63217958       9.47001999      -1.24836134       0.65057628      -3.73668922
Hf       9.46040999       5.67299006       2.79774996      -0.17919842       0.44535484       4.15996488
Hf       4.50358996       1.78180998       9.89785003      -0.60521079       0.27732188      -2.14784855
Hf       8.45942995       9.66651001      11.79110267      -0.79813249      -1.11678311       1.43283007
Hf       1.76137001      10.17179999       2.08888999      -0.63604810       0.53259965      -0.37679146
Hf      10.18239999       7.03874996       5.57960005       0.42970805      -3.62004657       0.35951973
Hf       3.34243998       7.67282005       4.13810996      -5.02666447      -4.22286541       4.69400481
Hf      11.43279995      10.80780000       6.73347004      -2.56824369       0.33595860       0.21159857
Hf       6.76298997       5.66402006       0.09874940       3.59203574      -0.85091285       0.07145004
Hf       8.23956003       9.38071000       7.52941995      -1.13213826      -0.01793977       1.01532496
Hf       3.93694006       3.34062995       6.51891005      -0.24041463       2.56267441       1.15811576
Hf       9.86741999       0.97993701      11.84087259      -1.08900758      -1.36633613       1.73263094
Hf       3.74790994      10.27890002      10.05929996      -4.43941809       1.74799827      -4.17260472
Hf       5.65784002       8.37968001       2.59137001       9.12005511       3.00382668       0.22150956
Hf       5.25900000      10.88830002       7.80282000       2.55603261      -2.63632522      -3.04342431
Hf       5.23874006       8.12881001      11.24130005       1.31957088      -2.57646609      -1.39462767
Hf       8.50711998       2.81522006       1.87195006      -0.93629291      -1.72825821       7.55757502
Hf       2.69892006      11.40530002       4.78697996      -0.16649510       3.13935213       4.52058609
Hf       8.90525006       7.32757998       9.94948999      -0.62461312      -0.95913487      -1.69491626
Hf       1.65059999       1.20686002       1.30701004      -0.58330887       3.67913143      -0.36280665
Hf       7.53473001       3.22729995      10.49910006       1.91839036      -1.00130323      -7.17785058
Hf       0.60447100       0.26029898      10.36130002       2.79576200      -0.70622190      -3.80182332
Hf       6.18105000       4.81516001       3.71614003       1.46413961      -1.16952163       2.17852469
Hf       3.42601001       7.00676995       8.11714000      -3.72100383      -1.04400788      -0.00006239
Hf       3.15998003       4.27603997       1.11850002      -3.36827987       0.23798383       1.42457948
Hf       4.83891998       0.33920104       0.66339206      -0.76979479       3.29963250      -3.33523506
Hf      10.16250000       8.46470995       2.04434005      -0.98378616       0.95950221       2.81841804
Hf       9.32057006      11.78430559       3.42772002       4.25307494       1.10042638      -0.57286732
Hf       0.49879504       6.66103998       2.32598003       3.25938708      -0.72652658      -0.83052536
Hf      12.25257008       7.69918001       8.42216000      -4.25741617      -5.00967666       3.04995445
Hf       2.09233002       0.86173003       7.24152998       1.08658700       0.53472628      -0.34273141
Hf       5.99589999      12.09998068       3.79852002      -1.84874638       0.53005828       1.52497252
O        3.98353001       8.32897998       2.27121998      -6.94337018       0.36166028      -1.26078566
O        2.85677006       7.09808006       6.14768998       1.43772963       2.42614386      -2.04272176
O        1.85028999       6.16818996       3.54950005       2.47185013       2.84318636       1.40233971
O        2.47367000       9.79033005       3.88049994      -0.10946552      -3.16327497      -1.95319665
O        2.32247006       2.32837998       5.68462006       0.64029874      -1.55546784       2.99401400
O        8.33881995       2.45632999       0.07109988       2.33031799      -1.29253611      -3.32204272
O        3.41516997       2.07303001       0.35585994       0.11114589      -0.85971103       1.50765443
O        5.74414994       1.39888001      11.47580003      -0.62968186      -1.22336578      -1.40859166
O        8.23164998       5.93675005       4.44838001       1.16406718      -0.04771693      -0.44964709
O        5.62794996      10.11550003       9.70946997       0.66059282      -1.41489341       2.34698856
O        7.82135005       0.33942402       4.12496005      -2.83195810      -0.09082237       0.93857240
O        5.15032005       7.16003997       4.31443995       1.03089225       0.15189342      -2.38284141
O        3.85655000       9.31709003       8.13594998      -0.12050001       0.77378814       1.93514342
O        3.58243006       1.96976002       8.02729004      -0.31790052       1.43108404      -2.99344847
O       11.87894760       9.34883000       7.99541004       2.05032753       7.22690359      -1.11629616
O        1.81228996      11.09250006       9.93526000      -0.24133258      -0.52843946       2.15454226
O       10.87850005      12.08144462      10.22069994       2.14898295       0.95389613       3.72089352
O       11.37919999       6.63183998       7.13427006      -0.83433488      -0.46985383      -2.85564813
O        0.52805198       0.29057500       8.22430003       0.15488356       1.54087668       0.82546193
O        3.73759000      11.31642263       6.45755001      -1.49570543       0.79533929       0.25785303
O        3.48038005       8.86533005      11.18405463      -0.62004431       0.38650294       2.41673977
O       10.68329996       7.42010995       9.82380003       5.02973348       0.00930981      -0.53823250
O        4.47450999       6.96721995       9.69985997       2.46500507       0.67140493       1.10986493
O        7.59370004      11.43629998       8.29769997      -1.13494270      -0.68927659       0.18378752
O        2.58780997       1.21144000      10.03100001      -1.48036697       0.68640274       2.19277532
O        6.51780997       9.97035004       6.47417995       0.44375759      -0.33913721       1.13728650
O        7.15009003       3.16990002       3.47566004       0.37937122      -0.83883419      -1.95102802
O        3.40320997       4.84652997       7.61125003       0.66509853       0.09841685      -0.85836440
O       10.52500006       8.04298005       4.06409004       0.21909192       2.50860715      -1.43611632
O        1.57568996       7.28720995       9.21170002       6.14404922      -1.08751529      -0.89018431
O        9.97307999       3.79178994       2.36914996       0.22102655       2.34778335      -0.81176800
O        5.97434999       3.39934006       8.90938997       0.79401205      -2.95122449       3.93882469
O       10.02050003       9.11103002       6.96663002      -2.15044494       0.01247214      -3.80830123
O        1.49396002       3.01720005       1.99776004       2.03143509      -0.79367255      -1.30325313
O        0.30632405       8.80506003       1.97834001       1.95003060      -0.15219788       0.41770422
O        5.06176996       6.39391998       0.06452504       0.01940856       0.26478412       0.30583412
O        8.42853001       7.49246000       2.20271997       0.69681616       0.52432479      -0.97759280
O       10.25720006      11.32830004       4.99882005       1.19567623      -0.51205687       0.34411768
O        4.52608000       4.59540998       2.35499999       0.37196161       0.10098956       0.13080189
O        4.60815000       0.07829053       8.90623000       0.56896590      -0.56450447       1.72160696
O        8.30876005      11.69760001      11.80709998       2.81776886      -0.41769933      -0.92289991
O        9.50185004      10.30630004       2.17297006      -1.29497891       0.93063356       0.21887892
O        9.87144000       1.21513995       2.27222998      -2.18296465      -0.91115415      -1.75483684
O        3.51670995      11.64099998       1.62484996      -3.55827537      -1.67073884      -0.49011817
O        8.31701004       5.57140001      10.38470004      -2.49995257      -5.37132179       3.05211085
O       10.12389998      11.77830006       7.77081004      -0.01398340      -0.56309055       1.04255442
O        1.99085999       5.92630996       0.87972796      -0.33460339      -1.85423921       1.37637339
O        4.09331004       0.40945499       4.46432995       1.81170796       0.19432693      -2.17630485
O        8.87531999       9.46168004       9.64968003      -0.19796371       3.23028401       2.27039946
O        5.69964001      10.27570004       3.45399997       0.09015712      -2.64475231      -0.65115091
O       11.15530000       5.69582004       4.30995998      -1.89603596       0.81242381      -0.76134742
O        0.89467194      11.93168163       2.34971005       1.53903517      -2.42725149       0.51189913
O        9.01852006       1.46532995      10.22910002      -0.75091982       0.73778025      -0.99821150
O        5.59602002       4.10016995       5.39847004      -2.63475511      -0.58262791       0.55601991
O        6.53061995       3.76759996      11.78909997      -4.45691182       4.84883454       4.80634360
O        7.44391999       5.15402000       2.03323996      -0.28383915       0.25433151      -4.14414379
O        7.42661005       7.93394998      11.20239998      -0.79213514      -0.15206911       0.79301179
O       10.08830004       8.90462001       0.19181898      -1.67205332       0.87972164      -3.95847468
O        0.03849435       1.13015002       0.07644896       0.58019561      -0.75158099      -1.65208176
O        8.35568000       7.42432999       8.17034001      -1.66330307       1.60191673      -2.88496041
O        0.91316002      11.33707368       5.88797000       2.81505213       1.69609574      -1.06821949
O       10.97559994       6.63878004       1.73101005      -1.90616289      -1.61667416      -1.00841077
O        6.18142001       8.95714995       0.60374902      -0.61924372       1.00128681       2.01766131
O        6.08103006       0.28093298       1.94021997       2.04551635       0.94949786       1.06240596
96
Lattice="12.28658241 0.0 0.0 0.0 12.28658241 0.0 0.0 0.0 12.28658241" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.31796395 stress="0.06495247646170121 0.009183330956766387 -0.005680179795318607 0.009183330956766387 0.05183455589217895 0.008927465514293942 -0.005680179795318607 0.008927465514293942 0.06842753594498088" free_energy=-2683.31796395 pbc="T T T" config_type=melt 
Hf       9.39682995      11.63924539       8.83505005      -0.89617485       1.92034377      -0.30990124
Hf       9.24463999       5.79176999       3.33915006      -3.71022520      -0.67662966       2.70748298
Hf       4.71147002       2.46590001       9.74567994       4.14441148      -0.27655795       3.60238625
Hf       7.98135005       9.51787994      12.04235636       1.86662788       4.35452947       0.04186291
Hf       1.71012997       9.70044001       1.97911004      -2.87914233       3.06112671      -0.23600776
Hf      10.57049996       7.14467999       5.86125000      -9.38128491       1.20670556      -4.62061833
Hf       3.08338998       8.13780997       4.16083995      -4.29150129      -1.51693040       5.40598166
Hf      11.80867945      11.14149996       6.32105999      -3.10129082       2.37083536      -1.48321573
Hf       6.92965005       5.53979996       0.14834598      -2.43046545      -1.03944375       1.34157431
Hf       7.94973999       8.63739003       8.04788005      -1.53231304       5.16055064      -5.63935333
Hf       3.26280996       4.09283998       6.43681004       0.74332167      -4.67134745      -5.56614251
Hf      10.10010005       0.79780306       0.04608992      -6.19635030      -2.19955133      -2.56800609
Hf       3.24825994      10.40570003      10.35100005      -2.01657982       3.33592931       0.06692969
Hf       6.41238001       8.44534006       2.52236005      -2.69930540      -3.69207973      -2.20628429
Hf       4.96072006      10.75160001       7.85104998       3.16412981      -0.13686492      -0.69555381
Hf       5.26923000       8.14642999      10.97699995      -1.57046210      -1.24837512       0.70937537
Hf       8.26865003       2.40856001       2.48995001       1.73162983       0.66335961      -4.02799889
Hf       2.15517001      11.98659997       4.41645001       0.88842867       1.54301015      -0.46752634
Hf       9.23331999       7.12961000      10.40570003       0.62383405      -0.97499503      -1.12320719
Hf       1.51124005       0.99600799       1.04458005      -0.00104989       4.46716810       2.02914312
Hf       8.36988004       3.23710999      10.50860004      -3.58519123      -2.75530658       1.81422511
Hf       0.62084396      12.22878596      10.73560005      -2.69394255       2.29853092      -4.64808247
Hf       5.62005997       3.88041001       3.20779003       0.48771470       7.13097122       2.16939694
Hf       3.82014998       7.60605995       7.91419995      -2.25100030       0.13773090      -3.36723554
Hf       2.99226998       4.02425997       1.07937995      -0.86582586       1.70037406      -5.50308339
Hf       4.69471002       0.95639102       0.62621405       2.57018887       1.64751345      -2.02641698
Hf      10.36150004       8.28734996       1.90124997      -4.25970059       1.37043406       3.08318245
Hf       9.37407004      11.38430003       3.53624994       1.60447387      -0.32938724      -2.92142278
Hf       0.65090296       6.69631003       2.13045997       2.74508318      -5.39409688      -1.18764555
Hf       0.02778586       7.95502998       8.04242002       4.75534425      -1.33519741       2.67182644
Hf       3.00011005       0.93466404       7.53775000      -2.96730728      -0.80814227      -0.95137019
Hf       5.79053003      11.92186639       3.49247997      -0.16129214       1.90287091      -2.23775229
O        2.31320003       8.05585994       2.28096999       1.69392747      -0.66998944      -1.74175382
O        3.20378006       8.51016001       6.11813996       0.34501386      -0.92703707      -1.22237546
O        1.41954996       6.17852003       3.69411004       1.08984642       0.94967667       2.03963621
O        1.94580996      10.03080004       3.87841000       0.68275271      -1.00230076       0.18410170
O        2.74940000       1.76202001       5.73165003      -0.90378676      -0.70899023       0.50584909
O        8.52448002       2.37239003       0.11339496       2.12269653      -0.24212294       0.31645716
O        3.29847004       2.13636994       1.58324004       3.44995747      -3.68591556       0.85784100
O        5.76025995       1.53322001      11.44860002      -3.75891137      -0.97005165       1.43108536
O        6.58682995       5.56512997       4.17589999      -0.04767575      -3.01622662      -3.29734626
O        5.22898997       9.81805000       9.95637996       1.07889033       0.96162985      -0.29185045
O        7.52232997      11.84180002       4.17258998       2.51970680      -0.61580961       0.34211077
O        4.68889994       7.90887003       3.59588999       5.24951119      -0.68203984      -1.73602463
O        3.15068003      10.11440003       8.43023997       1.49826223      -0.71902070       0.16226289
O        3.83805005       2.87843995       7.85677000      -0.09982422      -0.34233636       0.98136623
O       11.74475137       9.73139003       7.46723005       0.41126219      -4.15552921       1.09432885
O        1.23612996      10.55409996      10.41710002       2.32600854      -2.96787158      -0.00948054
O       11.13040002      11.89490005       9.99621994      -1.23306896      -0.48172857       0.62762980
O       11.93513037       6.33368003       6.82365002       1.21420634       1.75267865       1.77881421
O        1.07154001       1.16109002       9.30154001       2.70627371      -0.71068903       0.01341166
O        3.82641994      11.75193743       6.47367999       0.93510858      -0.24644855      -0.46411289
O        3.47735998       9.06311999      11.55149744      -0.06370032      -2.57692733       2.10545612
O       11.26900004       7.80628001       9.55455994      -2.85255366      -1.61919891       1.29793687
O        5.08381994       7.08897999       9.24011005       0.24999257       0.87790285       3.32090799
O        7.57160997      11.38399999       7.59670003       1.09430187      -0.94742202       3.27900738
O        3.29727996       3.29249004      11.43060005       1.51531026      -0.37668290      -0.31656090
O        5.92321001       9.04157006       7.32175999      -0.63381789       0.45202614       1.34640699
O        6.72545995       2.38982002       3.75551002       0.54678727      -0.07447350      -0.56274737
O        3.44255996       5.67870002       7.11359997       1.06929266       3.92412451       1.48154895
O       10.22739998       7.80248002       3.83888996       1.36558117       0.47534078       4.50991891
O        2.05906006       7.43048002       8.56907995      -2.34890717       1.26284530       0.12176937
O        9.81650005       3.37638995       2.97021004      -1.80853220       1.02521879       0.95936011
O        6.65447004       2.63145999       9.47230999      -0.23051014       0.50758876      -1.28924987
O        9.05162994       8.86052997       6.19621996       0.94022242      -1.89429402       3.42967016
O        1.26428994       3.00974003       1.16836995      -2.34197732      -3.65151690       0.00183177
O       12.26820635       8.58336998       2.06066002       1.34998599       3.85445457      -1.52057080
O        5.57387999       7.08143001       0.91091997       1.93169204       1.19395014      -0.41239023
O        8.31136999       7.67568003       2.72642004      -1.79985397      -1.02210489      -1.88520678
O       11.27599995      11.04690003       4.26637998      -1.74206962       0.74343596       0.97219985
O        4.94882001       4.64446994       1.14943006       0.37790132      -1.69608163       2.69649960
O        4.67964999       0.49051698       8.93747002      -2.44716221      -0.17197515      -0.79893744
O        8.79216005      11.41770000      12.08072846       0.49448491      -1.04133739      -1.10302197
O        9.32589005      10.12929997       2.00142002       0.29252087      -0.96445362       1.73312457
O        9.40862004       0.48477006       1.89474004       0.35100949       0.99922084       3.14200234
O        2.76182001       0.09593904      11.88061444       0.36971285      -0.51990937       1.44564451
O        9.06183997       5.24759996      11.07590005      -0.26365770       1.76160958      -1.16427495
O       10.35100005      12.06894637       7.20088004      -0.17163310      -0.34678102       0.56520009
O        1.63139005       5.58770006       0.78579796      -0.03476303       0.83518683       1.69115445
O        3.60276003      11.98875737       3.20364994       1.10135754       0.84763785       1.08994153
O        8.86362004       9.51725001       9.77018000      -1.24608329      -1.23942802       0.00686972
O        5.51043994      10.13029998       3.06434000       1.18767772       0.92671236       0.32192315
O        9.05818004       5.80154004       5.64866006       4.15130193       1.63025707      -3.24965510
O        1.04495000      12.08718236       2.56856006       1.82730894       0.07140205       1.08188480
O        9.33922001       1.48522002      10.11920003      -0.10331580       0.11736537       0.19560747
O        4.15960994       4.12387995       4.48026001      -0.80607317      -0.67671977       1.69899112
O        6.51825006       4.17456001      11.20850005       1.11006863       1.53699793       0.68691406
O        7.79458994       4.53370001       1.56384002       0.35075372      -0.14230202       1.93088382
O        7.14226997       7.48117004      11.10250001       3.14066436       0.68932991      -0.38922143
O        9.37153004       8.09016998       0.17895198       0.02938575      -0.53302905      -2.54583337
O       12.00142939       0.18550000       0.32618394       1.01206075       1.66796481      -0.13268023
O        8.35476005       6.88995996       8.26742997       1.87210299      -1.42754283       3.86785593
O        1.06625002      11.95455939       6.91693000       2.96607824       1.36645715      -1.98929314
O       10.93879998       6.33822005       2.48975994       0.56003909      -2.29891437      -3.88479553
O        6.20927003       9.58311998       0.67247402       2.72213440      -0.69283669      -0.85266555
O        6.55019001       0.74310196       1.66869998      -4.20005938      -1.59005406       1.68809961
96
Lattice="12.29867194 0.0 0.0 0.0 12.29867194 0.0 0.0 0.0 12.29867194" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.778616 stress="0.04420499674663583 -0.0008094573489359957 0.014248247061925921 -0.0008094573489359957 0.06472700485931346 0.0007425015348220466 0.014248247061925921 0.0007425015348220466 0.03428746901360352" free_energy=-2682.778616 pbc="T T T" config_type=melt 
Hf       8.86662004      11.77700089       9.18221996      -0.33786407      -0.95423752       0.34880958
Hf       8.44983994       5.14127004       3.71859004       2.58558823       0.37833596       0.16360072
Hf       5.11159998       3.27530999       9.84617003      -5.69079242      -1.75909996       1.65558311
Hf       8.22818996       9.26124999      11.94422889      10.50171525       7.01467285      -2.09186658
Hf       1.30220995      10.15019997       1.82757994       4.44636049       2.84627784       0.05945575
Hf      10.31999998       8.26351998       5.61438998       0.35421063      -3.75511258      -2.79954400
Hf       2.59787000       8.09751005       3.99435997       3.88568197      -0.32882051       3.62679250
Hf      11.67830996      11.55090002       6.54195004       0.26155445       3.42960788      -1.19468635
Hf       7.50064997       4.79343002       0.14815595       3.85849406      -1.83295708      -0.07446368
Hf       7.72119996       8.41822006       8.17536003       1.75955713      -0.64404403       2.13002512
Hf       3.79180994       4.04487000       6.68608002      -0.01590248       0.25088580      -1.48500559
Hf      10.18649999       0.43346595      11.89583091      -2.65378685       0.36666572       0.91190480
Hf       3.12284004      10.71290000      10.93739995      -2.71038794       0.57153436       2.58524463
Hf       6.01885001       7.75545004       2.22779004      -1.67073214      -0.90378838       3.18974513
Hf       5.46780002      10.96700003       8.41787004      -1.16685442       4.35771028      -0.52328331
Hf       5.39105004       8.84938997      11.36889997      -5.85788530      -1.83964273      -2.73716253
Hf       8.38041001       1.98655996       2.47202002       1.28802002       1.68542282       0.59968929
Hf       3.18163003       0.85771996       4.70852995      -0.78639695      -2.11009066      -3.19863499
Hf       9.45304999       6.68708003      10.66480001       3.15746927      -3.03549907      -1.87793251
Hf       0.99511900       1.43020002       1.55662999       2.92893900      -4.84975787      -0.66849410
Hf       8.15510006       2.90101996      10.06130000       1.80624870       0.60561442       1.61137430
Hf       0.21822296      11.72943197       9.97480000      -1.38395413       2.18369326       0.43696650
Hf       5.29962995       4.25950003       3.81443999      -1.69181748       1.44392197       1.35307315
Hf       3.68201994       7.79451001       7.96742995      -3.17664276      -1.36716058       0.61183481
Hf       2.18491995       3.69205996      11.61975192      -4.61276309      -3.94346904       8.54778245
Hf       4.48946994       0.65164206       0.28266001      -1.01388499      -2.56759230       5.79414973
Hf      10.31520006       7.73595000       2.04910006       0.43487764      -2.54048709      -1.73404639
Hf      10.26479998      11.22970003       2.94407995       0.10054569       1.53270889      -1.57154827
Hf       1.52891002       6.21873000       2.06539002       0.30075834       0.59891564      -3.26589501
Hf      11.92614099       8.25996001       8.60200994       5.27810677      -1.71282335       3.73718858
Hf       2.95372998       0.71551103       7.77978997       1.16855434       3.11544476       0.59190957
Hf       6.44357001      11.70064594       3.16909005      -1.76338272      -2.74553089       0.20399781
O        1.54441003       8.34126997       1.41572005      -0.35529176      -3.07241873       1.07687898
O        3.32353001       8.18211999       5.92628000      -0.86566443       0.48717390      -2.36805948
O        2.20764002       6.08355997       3.79612997      -0.96128206       2.99891228       0.92076743
O        1.79383005       9.84382996       3.69802002      -0.43002498      -0.33686566      -0.21217179
O        2.79400995       2.17884994       5.95214005       0.98812765       3.13539763       2.83903522
O        9.75175005       2.22492999      11.31449999       0.15644042      -0.05234052      -1.30633012
O        2.93838001       2.05191006       0.68712200      -1.41942889       0.25284413      -0.84113636
O        4.48567998       1.69797002      11.17450002       2.08725860       3.25072653      -3.78395337
O        6.41334000       5.99568005       3.71626006       1.28612604       1.33009809      -2.20758998
O        5.14738002      10.97440002      11.09930004       2.12501440      -1.24731776       0.41396905
O        8.31713998       0.08344022       3.29220997      -0.96429919       0.12777541       1.44393887
O        3.97106001       7.69390994       2.41466000       3.39022889       0.69796140       1.08727491
O        3.66739006      10.57270006       9.21376998       0.25547284      -2.25739856      -4.04382011
O        3.59579002       2.86544003       8.35399996       1.32177563       1.57309163      -1.81946614
O       12.03768293      10.04530004       7.72022000       0.37297105       0.35982896       1.13656654
O        1.22968997      10.35380005      10.54119996      -0.71928298      -2.33318129       0.99471472
O       10.53870001      11.14349999      10.37700002       1.66556700       1.54485491      -2.35230301
O       11.50759996       7.67991996       6.97523004      -1.69838162      -2.09711068      -4.85228387
O        1.99268002       0.35799196       9.49833998      -1.69200854      -0.37656570       0.63660418
O        3.91873998      12.10446398       6.30787999      -0.71062475      -1.15488314       0.44664730
O        3.45829000       9.20365002      12.09272588       3.01372679      -0.40447971      -1.12753668
O       11.33930001       6.82885002      10.19589999      -1.47867456       1.46408728      -1.66620375
O        4.16328997       7.44835995      10.03840000       2.45481859       2.75315617      -0.68910481
O        7.32751000      11.43139997       7.84041000      -0.25460597      -0.42876374       1.64602517
O        3.12524996       4.23534998      10.33969999       4.79020800       2.43610263      -3.71095847
O        5.50169000       8.99939995       7.82668001       2.09743230      -0.34247289       0.74074810
O        6.72985001       3.04672995       3.55270002       2.38714454      -1.59929781      -1.40850334
O        3.74334998       5.98964005       7.29634000       0.45007635      -2.50146779       0.36060063
O       10.43660000       9.16698006       3.52841998       0.64740657      -0.24069528       1.84606257
O        1.46102000       7.61244994       8.26500997       0.29928932       1.82566819       1.03882726
O        9.53089001       3.43106001       3.69240998      -3.32335196       0.29030410      -2.13115172
O        6.53001996       2.72478995       8.91372002       2.72759093       0.49645263      -2.07590203
O        9.15807004       8.89883998       6.84804997      -3.20294069       0.65819458       1.27049111
O        0.12208006       2.91353005       1.19731003      -0.47698462       2.08380686      -0.58604874
O       12.29165616      11.51569999       1.88295004      -4.22905005       0.43715766       1.32858655
O        6.30933001       6.00176002       0.70139498      -2.66188811       5.10722249       3.43174731
O        8.99777997       5.98949997       1.91441004      -0.76675152       0.47875121       2.17725281
O       10.92410005      11.98968097       4.69191002      -0.54661841      -2.40743813      -1.01958875
O        3.41603005       3.98411997       3.85371998       1.86010975      -1.17176549       0.78738957
O        4.66433000       0.65572497       8.80332997       0.53492808      -2.97121070      -1.49143935
O        8.69915997      11.33029997      11.70969998      -2.71702879      -2.28367775      -1.17239413
O        9.38140998      10.08630000       1.36641996       0.54200657      -2.74105745       0.84731604
O        9.71483005       0.73256400       1.50449002       0.76041264       0.47811134       1.08484122
O        2.69241001      11.65490005       1.13149996       0.69605910      -0.51517516      -2.84573524
O        8.99702003       4.65496001      10.76600001      -0.61146133       2.57428409       1.71896968
O       10.33979998      12.17592492       7.74651997      -1.93431460       0.38939346       2.11728006
O        2.14016004       4.82037998       0.87658305       0.58654428       0.54730332      -1.59880224
O        4.49847995       0.10666404       3.45227005       3.51281163       0.04220295       0.45513388
O        8.38948999       9.67724999       9.44506004       0.56885253       0.99239627      -0.41856448
O        6.76318003       9.52511000       3.53025003      -1.82461578      -0.25240629      -2.88268859
O        9.62988005       6.41780995       4.91423003      -1.00414221       1.24973653      -1.17623462
O        1.92446999       0.86739704       3.20141994      -0.89648109       0.89925892       1.44279761
O        7.90065997       1.09024996      10.26950004       0.68203602      -3.50729617      -2.17254266
O        5.55158005       4.34671999       5.72838994      -2.02220016      -1.11538898       1.65577263
O        6.36469002       4.38166003      11.01490004      -0.92234898      -2.46753280      -2.29022034
O        7.54447997       3.01306000       0.89886197       0.62094669      -0.48862694       1.20606051
O        7.30383002       7.99122001      10.61380000      -0.64989618      -0.38696265       0.80763813
O       10.23290005       7.49647998       0.07355688      -2.81403392       2.51727754       0.91138690
O       12.10697389       0.41836995      11.81856290       2.75468221      -0.13890901      -1.64439630
O        8.92677998       6.69177000       8.83742005      -2.55926668       3.27519255      -2.35152564
O        0.72797598       0.58640695       6.69846995       1.02619922      -1.69061714       1.11137990
O       12.00899997       6.69354003       2.11372995      -3.63448223       0.90188965       0.92332477
O        6.77536998       8.95286005       0.57984598      -6.54758204      -1.61106529       4.68649903
O        6.29996002      12.27135130       1.40355998      -1.35088975       1.04647511      -1.28243682
96
Lattice="12.31567724 0.0 0.0 0.0 12.31567724 0.0 0.0 0.0 12.31567724" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.43414187 stress="0.04438051893086268 -0.0024225329652245043 0.005637352981402337 -0.0024225329652245043 0.039967540755916145 0.004588143457198549 0.005637352981402337 0.004588143457198549 0.05820802590630338" free_energy=-2686.43414409 pbc="T T T" config_type=melt 
Hf       8.60998996       0.29471305       8.30231996      -0.35356300       0.50692179       3.02447598
Hf       9.44688001       5.27231002       3.32297995       4.11420544      -3.03862995       0.00525676
Hf       4.51543998       2.40388004      10.46569995      -4.42074933       0.50641887      -2.84376231
Hf       8.21887004       9.40521004       0.38151000      -2.50598887      -4.17017780       2.12249040
Hf       1.21634998       9.85014996       2.47824999      -1.27108321       0.74854675       1.62481504
Hf      10.29740006       8.32907996       4.93904004       0.32791681       1.17636665       2.53385738
Hf       3.48190994       8.49513001       4.24755996      -3.41632492      -3.42652388       3.48724703
Hf      11.53039998       1.27146005       7.64378001      -3.96572179      -2.07350523      -1.87107872
Hf       7.98064999       5.36580005      12.18157023       2.81752155       1.76776525       3.43940095
Hf       6.89354996       9.23271001       6.83939005      -0.53525068       0.91935942      -2.64259714
Hf       4.75926994       3.39336995       6.74484998      -4.64171409       1.58925956       0.49414347
Hf       9.05366002       0.41868302      11.44749995       1.41687125       3.09055299       0.59358180
Hf       2.45665999       9.97577000      10.06339998       2.53217390       0.77059316      -1.92660709
Hf       7.26526998       7.59721997       3.08227004      -3.82283595      -0.89937900      -1.26670706
Hf       4.88765004      11.32680003       7.67579005      -0.32495776      -2.21908584       0.68000281
Hf       5.23277005       8.47643001      10.13940002       1.31673938       1.69138761       2.37711947
Hf       8.65173001       1.66417005       2.79035006      -0.30861559      -1.14177042       1.39340079
Hf       2.77040999       1.48702997       3.72419996      -0.14357716       2.71923964       1.33793558
Hf       8.50708004       7.71012000       9.68674002       1.02994335      -0.95211511      -1.82284918
Hf       0.31158602       0.91189302       1.27011998       1.76130692       3.11013970       3.01414297
Hf       7.46110994       3.72429996       9.84451000       0.37589635      -2.46960030      -4.51667263
Hf      12.20806125      11.13150000      10.65279997      -6.47082550       1.49377985      -0.63264204
Hf       6.26212999       4.14363005       3.37785996      -6.08107009      -2.03751148       3.57325765
Hf       3.30390998       7.19597004       7.47517999      -1.40170218      -2.75696621      -3.74600023
Hf       2.69793999       3.16835995       0.77158703      -4.33639643       3.59482888       2.07330405
Hf       4.08791996      11.74201928       0.76347999      -0.59190830      -1.22317250       3.16028091
Hf      11.37120002       7.07860003       1.42331001      -0.79402164      -4.17154927       0.20940940
Hf      11.25470000      11.97302025       4.54060004       3.16895608       5.92370907      -1.20809375
Hf       1.92980000       6.15069996       2.78353998      -1.77105974      -0.62554680       2.92249870
Hf      12.09602418       8.57820997       8.42629006      -3.19190646      -4.18586145      -2.39521004
Hf       2.43891002       0.66445800       8.76429000       2.69991453       4.30893031      -1.36571711
Hf       6.27295005      10.82210001       3.32884997      -1.23137246       3.02470095       1.74020415
O        2.28607000       8.12775004       2.70004006      -0.21837475       1.80415000      -1.41611978
O        2.36410004       7.90797000       5.90112005       2.36215999       1.11990414      -0.39666751
O        3.42533998       6.33084002       3.89335000       2.07760269       2.65403851       0.90225893
O        1.84236004      10.20030006       4.27393004       1.15755360      -0.96841577      -1.89554225
O        3.74024002       1.90015000       5.80535002      -0.76255263      -0.94308439      -0.41177577
O        8.14398001       3.52835002      11.77050223      -0.12936519       2.58554837      -0.65161968
O        2.40192998       1.28005996       1.66495000      -0.03244249      -1.42504524      -1.54460741
O        4.30846997       0.92475797      11.81787424      -0.18294139       0.52258686       0.26590069
O        8.78582002       7.00240996       4.11218997       0.70477036       0.16447023      -0.00532540
O        5.58940004       9.92162006       8.91489005       0.14335306       2.28730949      -3.15358959
O        7.34321997       0.29111798       3.40919006       0.98358498       0.90584706      -1.18048841
O        6.32490004       5.90550998       3.75312000       1.19776749       1.65379139      -0.31061946
O        3.51422000       8.62453995       9.30068997      -3.32850195      -1.42470107      -1.12316468
O        3.32518002       2.63497006       8.73655005       0.95489872      -2.48126681       1.64665754
O       11.66630003      10.46669998       8.88931999       0.91009097       1.26949801       0.82248831
O        0.72583601       9.44800997      10.73109996       0.59016579      -1.43204350       1.11711319
O       10.39290001       0.29609499       9.43147999      -1.16850638       0.65900608      -0.36725926
O       11.20889996       7.95337002       6.58570003      -0.41106726       1.40353619      -0.89512085
O        1.27785004      12.20403427      10.15420002       3.17619677      -0.80960949       1.29396769
O        2.85267995      11.17469994       8.14120996       0.49480205      -1.28403977       0.46410621
O        3.77882996      10.37020000      11.31080000       1.05998920       0.47441848       1.36495144
O       10.59669996       7.67072006       9.35778003      -2.64957816       0.97427345       0.88135377
O        5.45631006       6.82171003       9.65850005       0.32326132      -2.51700395      -0.79868012
O        5.84656998      10.71730000       5.97655000      -0.34743528       1.76213578       0.82215717
O        3.08533997       3.70978002      11.20990000       2.11407556      -3.22188817       1.71062286
O        5.02869004       7.97324001       6.83500000       1.07018413       1.45427925      -0.26736208
O        7.80404995       3.57629003       2.43116998       0.87215405      -0.36913150       0.31043713
O        3.33031997       5.28732000       6.53503000       2.53633434       0.07400127       2.87287851
O       10.74770002      10.29190001       4.59865996      -1.23291553      -4.59043437      -0.11452229
O        1.08866005       7.25224000       8.17406006       2.12903130       1.54269088       1.19219277
O        9.83263005       3.73791002       4.35052000      -1.45766760       2.07662575      -1.92678903
O        6.30241002       3.51523001       7.95926000       1.39706499      -0.44166572       2.59443406
O        8.69699998       9.14100994       5.77226001      -1.88504053      -0.86899504      -0.35412010
O        0.54688504       2.95913999       0.80270099       2.20797701      -2.92689815      -0.14653829
O        0.04148610      11.69530000       2.66144002      -0.97099473       0.55908549       0.09843298
O        6.98247001       6.96104997       1.12446998       1.19035945      -0.97932671       0.98517981
O        9.59125004       5.40916996       1.20250002      -1.32684137       0.30208621      -0.42765295
O       12.09588427      12.26692748       6.43849997      -1.14095795       0.75487644      -0.63707376
O        3.45670998       3.25409997       3.22827005       0.65151038      -2.27949290      -1.47628558
O        4.84518004       0.55599999       8.71283005      -0.25925486       0.91536793       1.04969604
O        8.15432998      11.17750004      12.05047329       1.40735132       0.44005681      -0.88737534
O       11.71840926       8.67975002       2.12295994       1.97001771       4.50528234       1.65404034
O        9.85104002       1.08265000       4.24268997       0.80026144      -1.90298978      -1.99360287
O        2.24314999      10.84319997       1.12541003       0.94310823       0.85170553      -0.55486130
O        8.07286005       5.71170001       9.99415004       0.64883502       0.07757451       2.48230408
O        9.43761998       1.42103001       7.02950001       1.64198897      -0.40189955       0.60553679
O        2.58144994       5.08871997       1.50091996       3.57429146      -5.23478917      -3.11153824
O        4.37986999      12.08006429       2.98589999      -0.39911287      -0.04664402      -1.18973906
O        7.91993000      10.81960005       8.42641001       0.25167912       0.96819908      -2.07350409
O        5.33596003       9.06650995       3.88280999       2.04734770      -0.78295985      -0.98267763
O       11.42549997       6.31606995       3.43527996      -2.76101060       0.09673337      -1.22307171
O        0.59753400       1.97267001       3.73980996       2.86390406      -2.67132203      -0.90765019
O        7.83467005       1.48693994      10.04960002       1.56249972      -0.83310048      -0.91490408
O        5.76384003       3.49641005       5.17805002       2.62040691       0.78556119      -3.56876370
O        5.89399001       3.62216999      10.72140001      -0.86502066       1.50333194       1.67214087
O        8.93858997       1.47161000       0.70889001       0.08358741      -1.15665853       1.59698731
O        7.18260001       8.54597997      11.00260005       2.65726556       0.83652150       1.39758339
O        9.57802005       7.98238995       0.50420900      -0.43778402       2.03745272      -1.67971590
O       11.30040003       0.20201701      12.23129071       0.08592040      -1.46960722      -1.51016696
O        7.51243996       8.15808995       8.12730002       3.03321733      -3.91892975       4.87623025
O        0.79406499       1.52088995       8.50182001       0.35002885       1.66863067      -0.04806128
O        0.79994006       6.36176000       1.21168997      -3.67082028       2.47812187      -2.19297304
O        7.76810997       9.33747000       2.48138002       1.15227722       1.59032219      -0.83929508
O        6.05951998      10.83450005       1.54474000      -2.34149058       0.07181673      -5.06971539
96
Lattice="12.31730088 0.0 0.0 0.0 12.31730088 0.0 0.0 0.0 12.31730088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2679.0785448 stress="0.05145655598122182 -0.011834050493467294 -0.007077466780371584 -0.011834050493467294 0.04953330713961695 0.005615358333906854 -0.007077466780371584 0.005615358333906854 0.03777453848364132" free_energy=-2679.09240369 pbc="T T T" config_type=melt 
Hf       8.48917996       0.67388199       8.35398995      -2.88239613      -1.93488036      -1.10910172
Hf       9.77624996       5.12866998       3.26978998       0.57215613       1.35062133      -2.09553087
Hf       4.34648997       2.07704994      10.67599997       1.27610611       2.41233885      -2.68517230
Hf       8.00031996       9.26904002       0.51122600      -1.72261414      -1.79517859      -1.33677896
Hf       1.21160005       9.91957999       2.55458000      -1.82823563      -0.84059809       0.29933936
Hf      10.29370002       8.22868999       4.97953998      -0.53311098       4.85468237      -4.38586013
Hf       3.58567000       8.56703996       4.16813003      -2.18667218      -1.21223734       4.27686842
Hf      11.39600003       1.20808999       7.99067995       0.62194400       1.65997017      -1.38045251
Hf       8.45163006       5.67392006       0.16181805      -0.46328155      -3.70542039      -1.50818518
Hf       6.95646000       9.11462996       6.69593997      -2.73371672      -1.45850210      -0.02904718
Hf       4.29922996       3.34945003       6.77942996       0.28003454       4.47982295      -3.82081492
Hf       9.34535998       0.51929802      11.48190003       1.34667860       2.91105302       3.68939684
Hf       2.25803001      10.14490000       9.83237005       2.55937977       2.04906402       0.72931522
Hf       7.15124001       7.78260995       3.54012998      -1.47522717      -2.55425597      -3.10467806
Hf       4.87725995      11.47070003       7.26870998      -0.62092731      -1.23611480       0.48737007
Hf       5.19462999       8.57104998      10.03419998      -1.47666533      -0.90081335      -2.91695943
Hf       8.97995001       1.69152003       2.58808995      -4.31864502       1.28112041       4.61174401
Hf       2.58908999       1.39543995       3.54796994       5.84124682       1.81274386       3.33913478
Hf       8.60921994       7.52753996       9.52755996      -1.02319934      -0.73556895       2.47183817
Hf       0.44643700       0.89065196       1.37955999      -5.48859094      -0.45344480      -2.48382331
Hf       7.33151997       3.64322998       9.63471999      -1.20921671       1.05456502       2.37134475
Hf      11.64030002      10.99739998      10.82229994       2.77112586       0.16373141       0.28401467
Hf       6.07909004       4.18219996       3.66508998       0.55254107       1.36796582      -0.66528258
Hf       3.10250995       6.95517001       7.52533996      -2.88485471      13.17131617       5.82872126
Hf       2.72696998       2.94859998       0.82726602       0.08714653       3.94899190      -3.35761782
Hf       4.23791998      11.35529997       0.89277706      -0.96507827      -1.78875623      -5.70960666
Hf      11.15579998       7.15189997       1.27169000       4.61523342      -0.15962754      -0.48835031
Hf      11.48810006      12.18837089       4.53866006      -1.20062654      -3.70177854       0.21052680
Hf       2.09179006       6.23472000       2.72250003      -0.15442815      -4.03974455      -2.26754160
Hf      11.80713688       8.26506002       8.52721000       3.05759740      -1.92975623      -4.38627105
Hf       2.56413995       1.08541004       8.91844997       0.21326305      -6.24954274      -1.02108179
Hf       6.35196998      11.11120002       3.23936995      -1.01225516       1.28584647       1.41950003
O        2.26848999       8.07313997       2.72884997       0.15402708       1.10972366      -0.18575054
O        2.75068005       8.23265998       6.04511005       1.71577027      -0.70507304      -1.16891118
O        3.66824001       6.19383998       3.92400999      -1.40347685       1.29246667      -1.36933607
O        2.26306003      10.16719998       4.19128003      -0.08770584      -0.21387183      -0.72627891
O        2.91435998       2.64949995       5.33910996       1.61100869      -1.38980820      -0.56007891
O        8.41333003       3.69809000      12.27477774      -0.82851336       1.66801834      -0.63017504
O        2.25889001       0.97029796       1.58591999       2.37596077      -0.99184845       1.12428542
O        4.31037995       1.20086995      12.23921658      -0.04106936      -2.66912594       3.29812452
O        9.48728005       7.15604006       3.19401998      -1.77621994       1.04304057       2.94177068
O        5.60905999       9.90464994       8.28093000       0.94922481      -1.23370815      -0.71146399
O        7.68462003       0.27184800       3.32171997      -1.59764965       0.15128375      -1.04397556
O        6.85023006       5.93815006       4.27821997       0.05372178       0.23398478      -2.22609612
O        3.25531999       8.54505999       9.57091994      -1.64457518      -2.06080721      -2.00853587
O        3.68041997       2.55166006       8.30129001      -0.08813815       0.25274077       2.52874848
O       12.24563266       9.96342995       9.12061001       0.02457053       3.53175970       1.00109231
O        0.90225399       9.99845998      11.36789996      -1.28087125       1.20488885       0.38158451
O       10.87880002       0.44042505       9.66547998      -1.96778865      -0.91172796       0.37764825
O       10.94930006       8.51837997       6.69141004      -0.52686351      -1.12899535       0.18799736
O        2.04756996       0.10146894      10.54180002      -0.14507264      -0.00567491      -0.56358648
O        2.86503005      11.52520002       8.02113004      -1.14447887      -0.62247827      -0.10823543
O        4.06814003      10.36359996      10.65359997       0.30870072       0.55332256       1.95039442
O       10.66269999       7.57113002       9.79507006      -4.04898001      -0.68076262       0.76104363
O        5.09895006       6.64083003       9.28231006      -0.19959082       4.12866323       0.31818937
O        5.53301999      11.53060005       5.30017004       0.31867539      -1.19772099      -0.50939948
O        2.91385004       3.33392001      11.11070006       1.39221232      -2.22375484       0.90334434
O        5.58125996       8.01843995       6.02251002       1.26007860       1.79487278       0.24629075
O        7.79656003       3.56063003       2.82114006      -0.27661760      -0.35475908       0.59546902
O        3.60055004       5.53769995       6.90309998       3.53384259     -13.74948621      -4.64944888
O       10.66280001      10.46159998       4.30349002      -0.16577496      -3.90834370       2.21546831
O        1.10879000       7.34869004       8.03717000      -0.56049548      -0.52443529       0.72189356
O        9.90944999       3.80570996       4.45674003       0.97205853      -0.91726175       0.36881644
O        6.39519004       3.61040006       8.08152005      -0.68034374      -0.48000661      -1.10357174
O        7.97352996       8.56912996       4.96495002       4.07744001       1.84179354       2.67200691
O        0.66348595       2.50811002       0.27474195       0.78540845      -0.60750552       2.96014170
O       11.97667984      11.52970002       2.45138996       2.63377262       0.94101912      -0.30021588
O        7.40651003       6.89750004       1.24870000      -1.07325525       1.96354345       1.56517897
O       10.05450001       5.32576995       1.18113998       0.69075705       0.52078188       1.40199409
O       11.12899999      12.14448188       6.78010003       0.60524494       0.98588239      -0.94443662
O        4.08706002       2.66355005       2.26505999      -1.19752263      -0.17618701       2.40002799
O        4.82979006       0.30864200       8.68452004       1.24109878       3.24110135       1.73456147
O        9.69319994      11.00350000      11.27979997      -2.11041515      -2.16120459      -0.40606584
O       11.99567287       8.59339000       2.22610998       0.44386480       2.07307618       0.11408077
O       10.04309997       0.81002598       3.90239005       0.94744089       1.69627336      -0.41546998
O        2.75884999      10.13049997       1.47886996       1.12591187       2.15146165      -2.15672386
O        8.20028001       5.83995001      10.46969996       0.38096624      -0.14706177      -2.08294923
O        9.33977002       2.14742004       7.70958005       2.71614849       0.00756690      -0.16741857
O        2.85031001       4.98799002       1.24405995      -1.45486490      -0.97896963       2.01985976
O        4.45666995      11.81058387       2.59724996       2.18981445       1.94588856       4.29021555
O        7.64448004      11.78409995       7.06141006       0.36008847       0.34388868       2.27720528
O        5.29514003       9.23655006       3.56113997       3.44492796      -0.56971605      -1.03965971
O       11.83214691       6.33970996       3.11227006      -0.14314699      -2.41374048       1.08361258
O        0.93182795       0.77667098       4.09401006      -0.43631168       0.98234865      -0.67658687
O        7.73909994       1.71196995       9.99940004       2.49310082      -3.05174251      -0.39190073
O        5.75480002       3.57527999       5.35482006      -0.34109925      -1.07134068       0.23886840
O        5.75399003       3.30204998      10.66450004       0.99907262       0.81706916       0.36429819
O        8.87685999       0.68006996       1.10343998       0.04968783      -1.51470799      -5.28551437
O        7.16244998       8.40909004      10.72330000       1.55927501       1.00103968       0.01409156
O        9.52422998       8.21689999       0.11546201       0.97352516      -1.07456510       0.24091388
O       11.17540001       0.40637806      12.30111213       0.97812657      -0.47247089      -1.52552819
O        8.01606997       7.80475005       7.69347999       0.65341034       0.48400410       1.21612959
O        0.98439696       1.63762999       8.23424004      -4.22411051       0.82640757      -1.76686179
O        0.55748301       6.53304995       0.37038801      -2.91263752       1.28632584       2.16632023
O        7.96586995       9.64885002       2.32098004      -0.98422562      -0.25432730       2.41921045
O        5.98683001      10.32099996       0.80586003      -0.29183138       1.28133901       0.35633912
96
Lattice="12.31890916 0.0 0.0 0.0 12.31890916 0.0 0.0 0.0 12.31890916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.68477619 stress="0.043851968814098925 0.00013320866577957747 -0.00014953471851335108 0.00013320866577957747 0.03284452532687962 -0.0007374549501352953 -0.00014953471851335108 -0.0007374549501352953 0.05264374642908284" free_energy=-2683.6852023 pbc="T T T" config_type=melt 
Hf       7.87057003       1.33487995       8.25686996       3.46603208       6.57631230       1.23983153
Hf      10.64739999       5.02524005       3.53371001      -0.76473132       5.14221336      -3.35450857
Hf       4.79870997       1.51633995      10.53090006      -4.18125223       0.73777915       2.70565482
Hf       7.39398002       8.84385994       0.42686104       1.19845958      -2.61920434       0.08824474
Hf       1.22460995       9.86060998       2.41995004      -1.27739709       1.00721366       0.41064011
Hf      10.25029995       8.61703002       4.90739995       2.06152383       0.56017741      -3.82025904
Hf       3.96044996       7.89001999       4.43992999      -2.66296707      -3.25955965       0.90428666
Hf      11.32300001       0.93559294       7.91341003      -4.85738764       1.99493142       2.58547573
Hf       8.56834003       5.79141005       0.34841201      -2.99411677      -3.77055492       2.00500022
Hf       6.88359997       8.77978006       6.64279006      -0.37667786      -2.46379818      -0.46023037
Hf       4.10684997       3.75988999       6.85763997      -0.67223711       0.55283978       3.95613973
Hf       9.49257998       1.07551000      11.45820004       4.87890426      -3.80759589       5.31444135
Hf       2.11739000      10.64349994       9.89599001      -0.32422517       1.05518092      -0.19308079
Hf       7.18072997       7.85836002       3.46098004       1.39885735      -3.65782222       0.44424122
Hf       5.01770999      11.82980917       7.29535003       1.87795270       0.76130725      -6.13281023
Hf       4.94883004       9.09260003       9.37456003      -0.71529739      -5.12887887       4.36310611
Hf       8.53700996       1.83340995       2.93792999       5.36678643      -3.06179138      -4.49434155
Hf       3.64241995       1.11574997       3.94343003       0.88790649       1.20447275      -0.96629345
Hf       8.43821995       7.27503996       9.81231998       0.36323597       3.13822969       1.06873861
Hf       0.11448196       0.98014896       1.50803996      -4.78897214       3.61254868      -3.68183433
Hf       7.31630006       3.64154999      10.06130004       0.28251441       1.85726596      -0.15855232
Hf      11.28680003      10.39700005      10.53460005      -3.46442952       2.38559087       1.49837124
Hf       5.95016001       4.16756002       3.59494004      -3.14635760      -5.82848374       0.33019945
Hf       2.89174000       7.07269006       8.02374002       3.65085687       0.49548290      -1.24576671
Hf       2.58019996       2.89424997       1.38945001      -1.26000538       3.19527201      -4.76518576
Hf       4.45769004      11.01889997       0.35924994      -1.07477530       3.99603829      -2.16966017
Hf      11.38669998       7.43063000       1.16716995      -4.93519278      -0.94721363       4.20785970
Hf       0.00826599      12.13038513       4.40056997      -0.24587448      -3.30181762      -0.54543373
Hf       1.84305996       6.18129995       2.51899999       6.51442904      -1.84161966      -1.86192067
Hf      11.90344015       7.84076000       8.16582004       0.11469180       1.53163716      -1.72326185
Hf       2.18071005       1.02500001       8.28472006       8.32052839       1.71786706       2.23068982
Hf       5.96196005      11.42499996       3.22453003       2.98471061      -3.03921481       3.86661115
O        2.31607996       8.15695006       3.06317006       0.04555515      -0.10006578      -0.35866083
O        2.93095995       8.09165996       6.24098001       1.23334228      -0.59082827       0.38805073
O        3.63980994       6.02799999       3.65095006      -2.37241121       1.63903234       0.97800264
O        1.35332998      10.68380002       4.14728002      -0.00598681       0.05924064       0.13814644
O        4.52325004       0.89328500       5.66691995      -1.09047977       1.64847518       1.41740235
O        7.64458999       4.13172000       0.62544802       0.16156845       0.98660533      -1.33881524
O        1.91174995       1.17968005       1.15159996       2.58425572      -3.36087433       1.17906068
O        5.62201002      12.28319011      11.34949995      -0.17603579       0.68960881       1.81767637
O        9.36478005       6.84298995       3.89528995       0.41514391      -1.12480841       0.85759191
O        5.70132999      10.06179994       7.84916999       0.07895605      -1.93730378      -0.66467585
O        7.71737996       0.20326594       3.63041998      -2.66255845      -0.27780485      -1.34278497
O        6.02697999       5.83697005       3.39418999       3.32547866       8.35892634      -0.86897100
O        2.94190001       8.60694995       9.35678002      -0.07985967       5.04904503      -0.39304763
O        3.52646994       2.99847004       8.75974003      -0.00263215      -2.41208023      -3.26428052
O        0.16870598      10.08290002       9.04150994       0.18284628      -2.15020770      -1.25894444
O        0.44749398      10.58880004      11.49860002       2.96028522       1.33779152      -0.87337681
O       10.30199995      12.30176272       9.41315998       1.66622316      -1.43637309      -0.17386940
O       11.44070004       7.71679999       6.06282998       0.87463872      -0.83559135       5.03160629
O        2.57933998       0.36690405      10.12659999      -1.24317002      -2.54000865      -0.98951729
O        2.34670994      11.54900000       7.77993994       0.58141182      -2.85030293       0.67437015
O        4.23865996      10.30740006      10.83409995      -1.89593721      -1.48460850      -0.86409601
O       10.37200005       7.74482994       9.38714995       0.93952784       0.49571360      -1.04571989
O        4.76097000       7.02113998       9.47013998       0.04507137       3.04742689      -2.53440611
O        5.35727001      10.99910004       5.12498995       1.22821434      -0.06026774      -1.86671418
O        3.55432004       1.90478004      11.97214222       1.71484479       0.98561675      -0.47135062
O        5.96372005       7.36995001       5.74178997      -0.20183537       2.37501298      -0.33273670
O        7.70901000       3.35882006       3.70609997       0.04375608       0.50628564       0.09190121
O        3.19915998       5.45021002       7.02023996       0.88553435      -2.60302024      -0.19318136
O       11.00150001      10.34740005       5.13163995      -0.01431975       0.54809251      -1.36811019
O        1.15094004       6.87311005       8.70633004      -3.86725770       0.24321411      -0.44043749
O       10.91990005       3.70729995       4.62423997       0.03446644      -1.63337488       1.36472129
O        6.62549998       3.03015994       8.11123003       1.76013338      -1.09295781       2.00079629
O        8.32190998       8.84572995       5.27273001      -2.34535199       0.55000375       0.14446778
O        0.52699296       3.17773998       1.57002994       1.51683375      -0.49344929       1.62308316
O       12.18947216      11.51429998       2.30952002       1.55074834      -1.90021270       1.38658473
O        6.75566995       6.97312999       0.87422001       1.47880928       2.23090167      -0.06813829
O       10.10340004       5.41878004       1.52097999      -0.00895816       0.53067933      -0.59416081
O       11.78960000       0.13037200       6.34277005       1.20269174       0.16107102      -1.69112552
O        3.97395999       2.88865005       2.76673005       1.53859526      -1.25283412       3.48363138
O        4.81898997       0.19450695       8.91830003      -0.71240996       1.71949905       1.26890897
O        9.46449004      11.50870005      12.11446011       0.45945552      -0.60579075      -2.93044200
O       11.64639995       8.57675002       2.71325995       0.10697487       2.02165416      -0.32563515
O       10.74640004       1.27504997       2.55365998      -1.92453590       0.76390761       3.93741239
O        2.87840995      10.60540002       1.37462001      -1.29172855      -1.34231494       0.05862335
O        8.38244005       5.45459998      10.30930001      -0.86409347      -1.52874535       1.00626611
O        9.56956996       2.09109997       7.73748997       1.92976408      -2.01671308      -1.76448120
O        2.64546000       4.96141997       0.94740801      -1.69430647       1.78219729       3.16888659
O        4.50980999      12.31543818       2.49130006       0.13941411       0.55113636       0.00050618
O        7.05799002       0.06931530       7.39114002      -3.90476306      -5.17825116      -3.43617232
O        5.39823999       8.88586003       3.57786998       2.50381728       0.36202240      -1.52126876
O       12.29202179       6.34291997       2.72020005      -0.82913275      -2.70135858       0.64581341
O        1.85754996       0.98878303       4.26426999      -3.00915153      -0.30923624       0.55188325
O        8.70317997       2.18277002       9.98394998      -2.95633836       0.70168219       1.42542415
O        5.23665002       4.12473998       5.44491005       1.10011072      -0.62982654      -1.22571624
O        5.62087002       3.32106002      10.66159999       0.90676324      -0.56271639       0.39543706
O        8.90134995       1.62395006       0.89296101      -1.93100531       0.66282310       1.07356082
O        7.29176005       8.67424002      10.76650006      -1.04620243       0.02257883      -0.90030617
O        9.18124998       7.56968006      12.09129920       1.37741745       2.08882387      -1.42375901
O       11.62399999       1.14096998      12.03665622      -2.44154206      -0.24519598      -0.68891608
O        7.49687999       7.66417004       8.18605003      -0.00783149       1.30937758      -1.66384431
O        0.63588201       1.71061999       8.68612001      -6.08838360       1.65131313       0.21293104
O        0.14396099       8.28577998       0.09602023       2.38013268       0.83169964      -2.04862385
O        8.47752996       8.46257997       2.12015005      -2.09744797       1.93601551       0.96437709
O        6.00894005      10.30400004       1.10674004       2.18739169      -1.38515616       1.99276977
96
Lattice="12.31939918 0.0 0.0 0.0 12.31939918 0.0 0.0 0.0 12.31939918" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.63971764 stress="0.07020533436808966 0.002848291718126162 -0.010343154908680091 0.002848291718126162 0.04620395808362054 -0.0034071480379449562 -0.010343154908680091 -0.0034071480379449562 0.03737814532588641" free_energy=-2682.63971764 pbc="T T T" config_type=melt 
Hf       7.79401006       1.96919005       8.17355005       0.81245328      -3.36224022      -2.58901242
Hf      10.98359995       5.43552995       3.73159997       0.37328709      -2.13893710       0.96730621
Hf       4.42236002       1.39985998      10.69219996      -0.06433991       3.47326715       3.52871946
Hf       7.28791004       8.76261998       0.29041505       0.34007766       2.58206687      -0.31180922
Hf       1.43574996       9.58634996       2.30671005      -2.32964054       3.51853602       0.70116142
Hf      10.66550001       9.07668003       4.37008006       0.73449385       1.24872374       2.70702000
Hf       3.91805001       7.14962996       4.84382995       0.46455430       2.27501966       1.78868967
Hf      11.01299995       0.49997703       7.42502003      -4.39394743       0.84499588       1.16185032
Hf       8.25442001       5.83697001       0.80696906      -0.27256062       2.72444845      -0.70379058
Hf       6.70266996       8.57891002       6.57014994      -0.78514513       2.85462511      -1.53213431
Hf       4.59825997       3.83502995       7.23839998      -3.61562034      -0.73530174       2.01835408
Hf       9.16482003       0.90948605      11.93601517       4.69234369      -2.39607302      -3.03776565
Hf       1.89728997      10.89460005       9.78615004      -0.53544072      -2.76543298       0.02530092
Hf       7.61920000       7.43305006       3.46882004      -0.90342986       1.07152891      -0.25326531
Hf       5.53413996      12.07781515       6.92663997       4.59000358       1.79472535      -0.23354009
Hf       4.85271002       9.03096003       9.63516003       1.26991635      -0.91164923      -1.72077195
Hf       8.61525003       1.31308004       2.75865004       2.96467425      -4.85153245       9.07324695
Hf       4.02552999       1.07528003       4.19062004      -0.78938527      -3.59046266       1.73898426
Hf       8.56059995       7.93072003       9.82459001      -0.02449010      -2.79874797       1.12394070
Hf      11.90334313       1.62798002       1.52687003       2.70308818      -5.93759402       4.92514670
Hf       7.36624997       3.95526002      10.62119994      -0.64476726      -1.70135730       0.03489312
Hf      10.88069995      10.44800003       9.79409002       1.14207238      -1.26214455       3.85512758
Hf       5.71508003       3.75278995       3.56993003       1.74611518       2.24642420       0.90070576
Hf       2.85815999       7.18601999       8.04120003      -3.31901552      -1.11520044       4.94149396
Hf       2.74003001       2.96144004       1.44651995      -2.61118008      -0.20339243      -6.29246619
Hf       4.34423002      11.04290000       0.27139895      -1.87814158       5.98211108       5.98614875
Hf      10.72899998       7.90552994       1.17725004       2.16934450      -1.07499816      -0.40239840
Hf       0.73196006      11.80302122       4.47460006      -3.23069302      -2.38378518      -3.43109357
Hf       2.16078997       6.26108997       2.51102002      -2.09741299      -5.92031608      -2.27028682
Hf      11.77272917       8.07260994       7.92042003       1.87483426      -0.03243502       1.91535188
Hf       1.70497996       1.15521002       7.84420003       8.06678439      -3.47775071      -2.12568076
Hf       6.20262001      10.52139999       3.32631995      -0.01430265       0.62710874       2.56558513
O        2.81653003       7.78298998       3.19463001       1.04580506       3.68404997       1.18242036
O        2.55576001       7.94508999       6.45406005       2.27021497       0.56132521      -5.61565272
O        3.62954003       5.52539997       4.08010998      -0.48804352      -0.41314639      -0.70881398
O        1.85028001      10.20250003       4.15204000      -1.14472041       0.47036828      -0.23956213
O        4.71293005       1.51583000       6.21336006      -0.48806413      -2.36678559      -2.74558838
O        7.69846006       4.14985996       0.59659906      -0.35325703      -2.07888161      -2.48957347
O        1.57787000       1.49313003       2.01758003       1.45892965      -0.25827221       0.48731215
O        5.00978999       0.75088795       0.14675004      -0.78137467      -1.84801428      -2.51130539
O       10.09050006       7.06333996       4.60124003      -0.45935600      -0.59263599      -1.22492875
O        5.83672005      10.16510006       7.95828001      -1.15922504      -1.42691241       0.58592887
O        7.75671997      11.70570314       3.33430994      -0.43575007       1.17725394      -1.40375948
O        6.91296001       5.58495995       3.23658002      -0.27789486      -1.94494799      -0.21815065
O        3.02858003       9.25328995       9.15824997      -1.24115745       0.01845702      -0.42150252
O        2.74494003       2.58620001       7.45332003       3.16690116       3.14576746       0.40710140
O        0.22100398       9.46386002       9.01918995       1.61419579       2.66100358      -0.65564155
O        0.00465279      11.02310001      11.07680003       1.69596024       0.92160909      -3.11299412
O       10.27539995      10.85249999       8.01326001       0.67266347       3.26622694       0.43901293
O       11.68950005       8.63535997       6.15223995      -0.36463416      -1.88225798      -1.20136870
O        2.86011003       0.23755695      10.44419999      -0.21306978      -1.25606628      -1.17458563
O        2.44086005      11.48590005       7.98056999      -2.08587339       2.05565737       0.67441849
O        4.08216005       9.98015002      11.23520003       0.09194592      -3.01404283      -4.91312561
O       10.48910001       8.52264006       9.57666999      -3.34031864      -2.31843120      -0.46404720
O        4.54342004       7.14579001       9.15877995       1.13407228       2.20967665       0.14374176
O        5.68859000      10.71770001       5.34691996       0.55790612      -0.17222110       0.20985958
O        3.16289006       2.58506995      11.69124115       0.42886301      -0.41436958       1.63077720
O        5.83028994       7.00641005       5.84126998      -1.38170182       1.15544199      -0.13947955
O        7.22264002       2.40779996       3.59616000      -3.43866467       2.83336339      -0.01484337
O        3.41387996       5.47304006       7.36699997       2.64864181      -3.50834101      -1.08008123
O       11.17890000      10.69160001       5.29213005       0.69745276      -1.49295727      -3.65739524
O        0.85866804       6.92580003       8.62771000       1.00294644       0.18947944      -1.58536192
O       10.75630001       3.71470995       4.49999995      -0.44563477       3.02281557      -1.77927375
O        7.26449000       3.78068994       8.21929999      -1.39693246       0.11040224       1.38800554
O        7.82383003       8.78186005       4.88988996       0.51168156       0.11073380       1.21600244
O        0.10848598       3.25331002       1.27074997       1.87137817       6.80006540       0.16843746
O        0.37502506      11.38290001       2.25840002       1.43230094      -1.00714973       3.20453716
O        6.36026002       7.45136999       1.20583006       3.47312217      -1.57684944      -2.30752379
O        9.83646998       5.99560002       1.91043994       0.97182412      -0.10389665       0.60601373
O       11.52996814       0.47227895       5.74227005       3.52868875       1.77663071      -2.12935024
O        3.92412003       2.57679994       2.91610995       3.89131607       0.02778440       2.86758728
O        5.84785999       1.02870001       8.72150005      -0.31481417      -0.37259666       0.12763099
O        9.58870999      10.46279994      11.58079995      -1.15813047       0.95183823      -1.60397679
O       11.59509994       9.02757995       2.58915002      -0.08582371       0.20544826       1.97678900
O       10.62370004       0.62647496       2.87326000      -2.93930693       3.06983809      -1.08158959
O        2.60414001      10.50299999       1.09292006       1.44039523      -0.89078570      -0.09748457
O        8.15307003       5.76064998      10.49680000      -0.46424510       0.94778387       0.28186824
O        9.71226001       2.01470998       7.57797005      -1.06088708      -1.78598237       1.08510817
O        3.54293995       4.84246003       1.42112006      -2.76587662       0.79500535       1.92962516
O        4.60623001      11.55280005       3.11677005      -0.19612888       2.58858229       0.04370229
O        7.45125998       0.68831600       6.35268002      -2.82346211      -0.25834165       3.64208135
O        5.84849999       8.27577002       3.19800996       0.45485931       2.11716113       2.15961656
O        0.63245196       5.71698005       3.65015002       0.70401268       0.56533889      -1.15748910
O        2.33722003       0.62976695       4.94491000       0.04265093       0.27311016      -0.05805817
O        8.39065002       1.85066006      10.46020005      -0.97789570       1.84779480      -0.97567899
O        5.10534997       3.87897004       5.51543998       1.77190394       0.39124149      -3.97645560
O        5.59662999       3.33208999      10.71309995       1.08794793       0.04347239      -0.91230547
O        8.17815997       1.34950998       1.06823001      -2.62902400       0.73770201      -3.82650755
O        6.72435001       8.27462998      10.58660004       1.35902406       1.91202033       2.55321102
O        9.43538003       7.43244000      12.01472221      -2.76471463       0.49018040      -0.58688510
O       11.01360003       1.62676003      12.24900034      -5.49798167      -1.76723572      -4.42313784
O        7.82262999       8.29418998       8.07426000       1.37007572      -1.30867556       0.68486735
O        0.12273694       1.70473998       8.16120995      -6.22015527       0.79240969       2.02416835
O        0.34692106       7.44027995       1.06069004       0.99553399      -0.28490906       0.91133765
O        9.07032999       8.58950003       2.07813000      -3.84869992      -0.39385230       1.08973767
O        6.12496997      10.53280000       0.64199297       3.41507498      -3.77271115       1.71756639
96
Lattice="12.31692604 0.0 0.0 0.0 12.31692604 0.0 0.0 0.0 12.31692604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.1528839 stress="0.032584847352180264 -0.01776423245758549 -0.004247609715214738 -0.01776423245758549 0.04355243379794049 0.0011139530978231586 -0.004247609715214738 0.0011139530978231586 0.04033053491801395" free_energy=-2691.1528839 pbc="T T T" config_type=melt 
Hf       7.97980998       2.13665005       8.31319000       1.31346513      -2.77254921      -0.44946532
Hf      11.07770003       5.93074005       3.73251006      -2.74549805      -0.51127352       2.31430438
Hf       3.77976998       1.28695003      10.00859997       3.55017846       3.17320364       2.59208469
Hf       7.32855006       9.15052001       0.10365999       1.96482901       0.39690678       2.66195856
Hf       1.75658001       9.43191004       2.58737995       0.00973830       1.98197362       2.27734620
Hf      10.18870003       9.63511998       4.85888001       3.25322481       0.29961366      -0.10623899
Hf       4.70584997       6.82468998       5.03802995       1.91301539       4.03232056      -0.07317766
Hf      10.72879995       1.14650000       6.78946998       1.59517988      -0.55492626      -0.54781010
Hf       8.09974001       5.35590998       1.42912997      -1.18341002       1.52150073      -3.75005627
Hf       6.89502000       8.51991002       6.89466995       0.15785723       1.84521543      -1.62712247
Hf       4.93479994       3.37429000       7.81074995      -3.61641499       0.07064496      -2.64831971
Hf       9.02608001       0.71682896      11.36289994      -1.64416572      -4.45762583       1.16075970
Hf       1.72209003      10.81000002       8.66494996       1.33390010       1.36246250       2.92458773
Hf       8.19283996       6.85085003       4.17048000      -1.63248801       3.72029185       2.68157397
Hf       5.79930996      12.08207305       7.08461001       2.55294182      -1.52413914       0.02923956
Hf       5.16442994       9.45315994      10.01280004      -4.03621084      -4.90523479      -3.68066717
Hf       7.71941994       0.65388799       2.41172999      -0.16867805       4.39691876      -0.50329159
Hf       4.20147997       0.82070794       3.86802002       0.49038509      -1.89430984      -1.34814782
Hf       8.66922996       7.23211998      10.10099995      -3.03021123       2.95289529      -3.46632627
Hf      11.21639995       1.45164002       1.50062997      -1.01610975      -1.52486177      -2.03424959
Hf       6.81554996       4.00701000      10.39650000      -3.47361628       2.75752077       0.56156827
Hf      11.00679999      10.61449998       9.23214994      -9.01120294       2.17681325       1.32649762
Hf       5.35310997       3.72136004       3.84951999      -1.59352461      -2.62168541       1.56310576
Hf       3.37836998       6.90648004       8.30177000       3.97450077      -0.79757341      -0.65999239
Hf       2.34868002       2.78621997       1.36482995       1.94987717       0.69695741      -0.79442975
Hf       4.47197999      11.19300001       0.78066697       1.28424223       2.35662721       2.12616066
Hf      10.73500004       8.38065005       1.73528996      -0.86393580       2.87152553       1.06692568
Hf       0.44725505       0.12398304       4.16201999      -0.48306091      -0.66283056       0.57954178
Hf       1.88156996       6.21078003       2.60727006       0.01432047      -0.47834950       0.90169893
Hf       0.00720971       8.04676997       8.07986998      -1.94983059       1.50307541      -4.85508318
Hf       1.62139004       1.55476003       6.88836997      -0.56990811      -2.44672300      -1.64462548
Hf       6.72261001      10.08809994       3.70951005      -1.63576403      -0.78218609       0.80802015
O        2.47312001       7.95537998       3.70912995       0.70428222      -0.99587226      -2.40322553
O        3.92914005       7.74511995       6.65887004       1.97249480      -0.24960881      -1.57996383
O        4.53700006       5.38889003       3.38709997      -1.11198461       1.99022192       2.25207014
O        1.62495998      10.88070004       4.14673001      -1.14753845      -1.68361365      -2.58017256
O        5.15259005       1.12303995       6.08238001      -0.88381495      -2.35709285      -3.39122317
O        7.13738003       4.56642002      12.29175394      -0.17712111      -2.11143048      -0.26337748
O        3.35031005       0.31643895       2.09230000       0.50682476       0.07650761      -0.95521705
O        4.77326999       0.31937198      11.52930000      -1.16339492      -2.12357915      -0.11462991
O       10.59850005       7.72546004       3.58398998      -1.75430921       1.90604140       0.82615629
O        5.55300999       9.84709994       8.21429001       2.66781593       0.89529337      -2.97305444
O        7.94220998      11.55680001       3.42749998       3.12490823      -2.00469400       2.92382564
O        7.19965995       5.65650998       3.03872003      -1.75037541      -2.46797718       0.21953601
O        2.97787996       9.31399998       9.21546002      -0.34263793       0.70468025      -0.26540449
O        3.10406995       2.37137999       7.74603005       0.87475751       0.51645432       2.18439717
O        0.05667658      10.00530002       8.13528001       2.48446857      -6.80366928      -4.34107345
O        0.10280298      11.38899999       9.86547002       4.72302495       2.23432076       3.29490947
O       10.52410003      11.91740499       7.78222998      -0.97755515      -2.68360508       2.93405922
O       11.52510006       8.61902002       6.06128001      -1.13758668       0.14993670       1.15275807
O        2.63955999       0.06870578       9.44128002      -0.83760246      -1.46420019       0.25867119
O        1.54266001      11.83053100       7.14957995       1.40487712       1.62741460      -3.03870837
O        5.42514995       9.53847005      11.86162102       0.64164012       0.94245745       3.22680879
O       10.71390004       8.30432995       9.27690004       0.44762281      -1.51621711       0.57407562
O        4.65901005       7.57220004       9.81614997       0.78506637       0.37745556      -0.44200545
O        6.71336000      10.43199997       5.76607002      -1.60271254       0.80704378       2.52750720
O        3.07153996       2.51183002      11.95813706      -1.24296219      -0.82699651       0.29573274
O        6.77094003       6.76999002       5.72180003      -1.49635929       0.09929148      -0.15466149
O        6.14081003       1.67579994       3.20695003       0.35325024       1.37470325       0.62800044
O        3.93709001       5.15588002       7.33313996       0.58088672       1.69604989       1.71171649
O       10.62750001      12.05724410       5.24082001       1.50800393      -2.76325011      -2.13463420
O        1.63126994       6.88188006       7.64770994      -4.64598930       1.23581540       1.44248838
O        9.70624000       6.16392003       5.11077999       1.46047305      -2.58883734       0.45824977
O        6.93121994       3.65363000       8.14868994      -0.57643658       0.91973512       0.48957156
O        8.41959001       8.99465005       5.24447000       1.61817752      -1.34356664       2.33882949
O        0.15354206       2.87304001       1.76811998       2.18461218      -0.52235725      -0.46792167
O       12.06679304      12.09178803       2.07553001       0.88723761       3.06539178       2.81022150
O        7.81561994       6.95769000       0.17777795       1.19820573       2.33285700       0.09529732
O        9.84955002       5.65045005       2.24571002       0.83228609      -0.14659290      -1.10416665
O       12.11923901       1.67372996       5.55904996       3.32564993       0.16776053      -3.00593004
O        3.96883997       2.71086994       2.83444000      -0.95923791       1.31758895       0.84035948
O        5.35205995       1.15824000       8.48004999      -1.20469980       0.67778999       3.58689336
O        9.62591997      11.23489998      10.68830005      -1.44146415       1.61533330      -0.61384743
O       11.12460006       9.92239996       2.75102004       0.52724247      -0.35259683       2.09236237
O        9.39696002       1.84303005       2.16801005       0.29147763      -0.09008283       0.49092722
O        2.92207000      10.04180000       0.91045301      -1.39713280      -1.31841502       2.46730489
O        7.53698003       5.76264998       9.80466000       1.10815476      -1.33920356       1.33419720
O        9.30421000       2.50177005       7.01999997       0.31398879       0.61580477       0.94818722
O        2.61445994       4.81823995       1.31661005      -2.11380481       0.73114945       2.04608239
O        5.13277002      11.27300005       3.43758003      -1.69507239       1.89986628       0.76618935
O        7.61205995       0.47555504       7.50658999      -0.65973245      -0.79900936      -0.28539879
O        5.58810005       8.55280003       4.27361996      -3.17848478      -4.41409972       1.52535317
O        0.56394696       5.42712004       3.81534003       3.83569107      -0.17448741      -1.06133026
O        2.42663002       1.12097994       4.82254003      -1.58441302      -0.49293837      -0.44801501
O        7.82770001       2.36199006      10.66549994       1.69719615      -1.22202066      -2.52384176
O        4.85365998       3.34055000       5.84445001       1.82813962       2.63722435      -6.24274911
O        4.79955997       3.84560999       9.68886994       2.23186664      -0.54084955       2.87030529
O        8.00476001       0.05150889       0.67525305       0.99923093       0.46104912      -4.38023467
O        7.48975004       8.89784997      10.33039998       0.19516716      -0.74827380       2.63628475
O        9.51726005       9.55081000       0.94348996      -3.13307285      -1.39139639      -2.96790623
O       10.76089995       1.01899001      11.80253007       1.68630505       2.25520049       2.78429212
O        8.03796004       7.54911997       8.18321995       0.18794145       1.72783457       0.01511774
O        0.12511497       1.44339002       7.97652001      -1.95425988       1.60469526       0.84047233
O        0.32998400       7.76145995       2.23662001       3.70026139      -0.99393624      -2.27366228
O        7.86842001       8.42323004       3.11236995       0.78415105      -0.49891262      -3.01175729
O        6.41418002      10.54610003       1.56427005      -0.20725089      -1.81578458      -2.25146868
96
Lattice="12.31491724 0.0 0.0 0.0 12.31491724 0.0 0.0 0.0 12.31491724" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.23823812 stress="0.050845633647633365 -0.007592734603707931 -0.01026514360931561 -0.007592734603707931 0.06032977800021585 -0.015764160612572586 -0.01026514360931561 -0.015764160612572586 0.05369424597960031" free_energy=-2681.23823812 pbc="T T T" config_type=melt 
Hf       7.93708004       2.04411999       7.97078006      -2.39780550       1.68814125       0.01443878
Hf      10.92639998       5.88675002       3.96640997      -4.29883465       0.49867479      -1.58276494
Hf       3.91742000       1.27918001      10.34560003      -3.83185328       0.02719111      -0.87525731
Hf       7.58530000       9.07077002       0.42592397      -2.51538941       1.30451418      -2.24324976
Hf       1.87730002       9.56269998       2.80231003       0.92972358      -3.63205276      -3.96115258
Hf      10.54859999       9.94376995       4.96649997       0.54101570      -1.80896627       2.46159360
Hf       4.60639997       7.00638005       5.22392004       3.41227962       1.81608958      -0.96021360
Hf      11.26149996       0.89673003       6.82234002      -0.40113595      -0.21353370       2.56114605
Hf       7.69170002       5.32268998       1.15450994       4.14396070       4.22839301       1.71847482
Hf       6.89998003       8.54195996       6.92404005      -0.22421420      -1.00093775      -0.50532992
Hf       4.62157995       3.32300998       7.55653001       7.02472883       0.85315148      -0.90501319
Hf       9.05838996       0.60237199      10.86050002      -0.49680886       1.90521982       2.94842901
Hf       1.78504996      10.85339998       8.72635996      -1.04268494       2.34050989      -0.44373187
Hf       8.24271006       6.94462000       4.57511995      -3.26428215       0.16333332      -1.51124366
Hf       5.58956003      11.86734721       7.05261000       2.12282160       1.34201776       1.10236070
Hf       5.11223999       9.07232995       9.85151004       3.74284660       4.51400600       2.79526603
Hf       7.63360994       0.91755296       2.30382004       1.87043500       1.64763898      -0.94058340
Hf       4.15167005       0.91927003       3.58025000       1.33496882      -1.64529933       1.55173315
Hf       8.78784994       7.37016000      10.16130003      -3.71473929      -0.36818699      -1.30575385
Hf      11.12620003       1.75418004       1.30195005      -0.51933021      -1.58762743       4.53491354
Hf       6.67616995       4.07931006      10.54620006       1.92371773      -2.04477277      -3.41767431
Hf      10.67210001      10.52190002       9.46288006       4.78316203      -0.91062545      -0.78064098
Hf       5.00376996       3.84368998       3.66550999       4.00617482      -0.83612598       1.68955245
Hf       3.80526004       7.04940000       8.22863005      -0.68039768       0.58226658       1.59593261
Hf       2.36162996       2.44706999       1.43674999      -0.71647327       2.15265064      -5.45556099
Hf       4.62274999      11.19030003       0.66939703      -0.53026082      -1.53568709      -0.30908593
Hf      10.75599994       8.62649005       2.01332998       0.81213590      -1.88591448      -4.44916998
Hf       0.63874902       0.29411705       3.67618998      -1.66803512      -2.40610025      -0.02867612
Hf       1.91434994       6.09948996       2.93482002      -1.21871658      -0.76015403       1.78442678
Hf      12.21374921       7.57191997       8.04419002      -1.18332939       5.13691076      -1.94657568
Hf       1.79685997       1.77510998       6.86484003      -3.02722840      -6.41662951       0.64830458
Hf       6.61668004       9.99011000       3.89615004      -1.44851643      -1.84689185      -1.64396930
O        2.95588001       7.75427002       2.86425998      -2.23476569       1.31170853      -0.80958107
O        4.92013997       7.90538994       6.90583996      -1.61215742       0.49654200       2.87596648
O        3.32077002       5.88685999       4.31037004       0.86785993      -3.95116038      -0.50193705
O        1.40956998      10.48559995       4.32748002      -0.61042387       2.51368763      -0.40052192
O        4.84173003       0.53711302       5.48968002      -0.02080887      -1.23178480      -1.78490274
O        7.28541994       3.92491006       0.13837300      -1.59879572      -2.34023246      -1.47711623
O        3.75346005       1.13807002       1.34151997       0.49868733      -1.51922728       0.51157241
O        4.46768006      11.80539998      10.86820005      -0.11793862       0.22789756       3.40059858
O       10.01960004       7.84171998       3.79624996      -0.62321829      -1.61859803      -2.88941365
O        6.26275005      10.39780001       8.68996002      -2.52576059      -2.14277907      -0.55149847
O        7.64445003      11.68129997       3.52410999       1.05689054       1.34983223       0.11295049
O        7.14586004       4.95965004       2.90423999      -3.17371927       0.53588516       0.64225035
O        3.36318001       9.35468995       8.77117998       0.97798569      -0.45461535       1.98587085
O        2.99383002       2.58650995       7.98781997      -2.30582772       1.89511858       0.67207085
O       12.01599023       9.53066999       8.18390005       0.52479493      -4.53682100      -1.10003418
O        0.21261705      11.04920002       9.92189003       0.73488329      -0.76762424       1.67635687
O       10.85270000      12.13640229       8.61003005      -2.02932964       2.52700706      -3.27230056
O       11.01229997       8.18253001       5.62471000       2.38703741       0.54585464       3.91564648
O        2.78194005       0.21163801       8.86136003       0.90097442      -0.15682611       0.75472760
O        1.16976997      11.89490529       7.18938994       0.05471352       1.75424263      -0.91906244
O        5.73917999       9.76864998      11.81268721      -3.16232254      -0.28987249      -0.45264388
O       10.65269996       7.33332005       9.39935997       1.98093024       0.59963494      -0.94669004
O        5.14014006       7.05805000      10.13990003      -1.98151986       2.03610369      -3.05809344
O        6.10609002      10.06109995       6.14061994      -0.27372624       4.41336198      -2.71952053
O        2.40991995       2.25696005      11.23220006       1.62414409      -1.08660072       2.09060167
O        6.64467997       6.53088004       5.85056005       0.14348066       1.46058983      -1.95549950
O        6.19679998       2.23153000       2.99800995      -1.39003060      -0.48150543       0.31204737
O        4.57777000       5.38494004       7.74445996      -1.75887891      -0.70618460      -0.40004903
O       11.64689997      11.62129997       5.57227998      -3.45090159      -0.75980797      -0.87520843
O        1.98722002       7.61385004       7.43924003      -2.08752937      -2.32266383       1.84744382
O        9.12153999       5.14687003       4.64168996       2.64355760       2.50352460       0.37756692
O        6.64743002       3.64792996       8.54130001      -1.21906994      -0.18805779      -1.53859233
O        8.32383002       8.78604002       5.41950001       0.09334889       1.57921329       0.99604303
O        0.77264702       1.57005996       1.92782000       0.66744253       0.01862557       0.68479062
O       11.19470003       0.09651127       2.30418998       0.83091050       0.36574736       0.17481451
O        7.71360998       7.17186003       0.17941406       0.01114504      -3.69699288       1.71571201
O       10.35380004       5.92354994       2.10004005       0.49791130       0.42545964       0.14066209
O        0.12368401       1.72181003       4.65017999      -2.23081121       1.77504027       4.09971324
O        3.43000998       2.95386997       3.01089998       2.17034110       0.94632106       2.12121484
O        5.15253995       1.44327000       7.91200995       0.76808480      -0.35261516       1.04543245
O        9.00036995      10.93340002      10.22150003      -0.46848763       4.50016233       2.09914658
O       11.22080002       9.87110997       3.23293005       0.32572911       2.76049232       0.74842526
O        9.43666998       2.14643995       2.29636003      -2.62236437      -1.44293773      -0.62889678
O        2.55202005      10.52940005       1.30143996       3.48458211       1.38627923      -0.39221309
O        8.13997003       5.44644998      10.32340005      -0.32883160       1.98559517       0.08113377
O        9.59916999       2.30640001       7.19257002       2.17577821      -1.77620672      -1.21450316
O        1.56985996       4.46394999       1.85926002       1.56129114       0.52989540      -0.07360839
O        4.91270004      11.64010005       2.65480996      -0.67550702       0.67893063       1.52662514
O        7.40628999       0.32678704       7.09145002      -0.14558658      -0.12460820       0.58654756
O        5.04805994       8.60367001       4.42441997      -0.57493592       0.08443439      -0.57537673
O        0.43429898       5.88235999       4.42641006       2.51419854       0.34409661      -1.69178203
O        2.37419006       1.00378004       4.54648999       1.49366820      -0.52174424      -0.78528848
O        8.40613997       2.64775006       9.83284001       0.20928179      -4.21045349       1.89074013
O        5.25456004       3.34693996       5.55142997      -1.89426913       1.17596747      -1.40762003
O        5.14159999       2.74907006      10.59510001       1.53955596       1.80349310       0.03377104
O        7.72609005       0.75521501       0.07315283       2.02456161      -0.76511472       0.15711141
O        7.67535998       8.94048004      10.69049998       0.91777361      -2.00621709      -0.04610740
O        9.46276997       9.40020994       0.29089903       3.04776027      -0.87753695       3.16899638
O       10.91729999       1.48539995      11.82810006      -3.57183002      -2.25716392      -3.51889356
O        7.99635002       8.01182002       8.29398999       2.36078536      -1.63545488       3.02037324
O        0.17328800       1.93326997       8.03138005       1.34566525       0.27464679      -4.06781326
O        0.50017701       8.77710998       1.45893002      -2.94934251      -1.31591358       2.30859317
O        7.13697999       8.18273998       3.24337002       1.99248878      -0.50706002      -0.46730291
O        6.56196006      10.29510000       1.67989005      -0.25748785      -0.06221406       0.60562938
96
Lattice="12.3108055 0.0 0.0 0.0 12.3108055 0.0 0.0 0.0 12.3108055" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.57269748 stress="0.037582876399690386 0.013186957521231607 -0.006221940565468025 0.013186957521231607 0.03093892143130192 0.0012957448217933703 -0.006221940565468025 0.0012957448217933703 0.05029847614413523" free_energy=-2687.57269748 pbc="T T T" config_type=melt 
Hf       7.83709005       1.80908001       7.30288998      -0.47792486       2.33923794       3.35983466
Hf      10.72759997       5.56483002       3.45961999      -4.66234951       3.45660237       0.29634729
Hf       4.16350002       1.54173006      10.76249999      -3.59516067      -1.97343136       1.11206468
Hf       7.50463995       8.74635999       0.71485302       1.47928967       2.39394812      -1.17593813
Hf       1.69262003       9.39758006       2.10322996      -0.86810066       3.56824119       1.65800022
Hf      10.96230006       9.37132000       5.73999001      -1.36402312       8.20015075      -5.35923909
Hf       4.46250006       7.60290997       5.00136002       0.80567945      -1.37193248      -0.92783430
Hf      11.18319998       0.78891606       6.94610006       4.99220026      -1.51303986       0.03684616
Hf       7.89828005       5.27593001       1.56501004      -3.01102035      -1.05509633      -5.63073899
Hf       7.37374002       9.32755004       7.04810998      -3.67859253      -0.85815060       0.03148802
Hf       4.96997005       3.72258999       7.51153006      -0.64332919      -2.73932935      -0.98829774
Hf       8.92404997       0.68616700      11.13949994      -3.02856220       4.19686869      -1.45431652
Hf       1.97897996      10.55630003       9.32410006      -2.40399473       9.93262255      -1.55475257
Hf       8.18584003       7.43594996       4.51240006       2.53337792       0.72685722      -3.33512930
Hf       5.51110997      11.98618150       7.10623003       2.03575978       1.14543248       1.37752824
Hf       5.35869999       9.25799005      10.22700002       1.76734516       0.09814308       0.53569950
Hf       7.74742996       1.32200003       2.28456997      -2.35008022       1.15086068      -0.92469244
Hf       4.36376998       0.67883197       3.68131002      -2.88762043       4.51296074      -1.43834429
Hf       8.24347996       7.22736996       9.70617994      -1.87507084      -0.28172429       2.22353979
Hf      10.87510003       1.73007000       1.46077002       0.10358532       0.68411436       1.99653856
Hf       7.25316996       3.56421998      10.16520002       0.54065517      -2.65527950       1.64489418
Hf      11.21230001      10.47660000       9.51979004      -3.57146062       0.78016360       1.55681848
Hf       5.21356999       3.82905002       3.46240998      -0.88994404      -0.12073095       1.66748856
Hf       2.97908000       7.09844997       8.64227004       4.38764551      -2.06645716      -4.32817691
Hf       2.32910000       2.68590999       1.22592996       0.15339459      -8.27505878      -2.73669166
Hf       4.54462003      11.24820005       0.90366495       1.84176791       4.03242161      -4.99182040
Hf      10.65810005       8.54153995       2.18649003      -0.82051976       4.04638213      -1.44187524
Hf       0.17756897       0.41340805       3.77042006       1.59997259      -1.65969392       0.21533310
Hf       2.15354004       5.42938001       3.42004001      -2.11984225      -2.62379891      -2.26539311
Hf      11.92100145       7.79853999       7.87207995      -0.25153492      -0.52265506       2.10582338
Hf       1.94750000       1.25660996       6.44549002      -1.84082932       0.53465870       1.45747237
Hf       6.21121994      10.31830003       3.31441994       1.21066545       1.28573883       1.37302543
O        2.07731005       7.20947004       3.05919996      -0.45515995       2.32238259      -0.24602158
O        3.16060997       7.53534002       6.50855002       2.00179607       0.55794426       0.18488775
O        3.95650995       5.51560994       4.21480000       0.10147332       2.36071136       0.65277811
O        1.21410998      11.37260000       2.45708006      -1.02487321      -2.46814959       1.92864560
O        5.02247995      12.24843305       5.33407997      -1.09078035       0.70069819      -0.58109713
O        7.58105004       3.97515996      12.00072155       0.68702007       2.01710208       4.80207818
O        3.40439999       0.94377996       1.29443996       2.31199692      -3.22418501       0.11989153
O        5.25902998       0.12049102      11.49589998      -1.12474500      -0.77615562       0.57426506
O       10.22509997       7.47036002       4.58656996      -1.78785462      -2.63289836      -0.94417818
O        6.09194006      10.28060003       8.24673998      -0.99020243       0.62231487       1.32428146
O        7.09669999       0.00431469       3.61947001       0.54715336      -2.51889228      -1.80307655
O        5.94826003       4.88866998       2.17949996       5.42322637       3.72605741      -3.14323366
O        3.30681999       9.42801003       8.91349001       2.44353970      -4.36302502       0.84858824
O        3.11892004       2.77053004       6.87625002       2.15781130      -0.34776106       0.30834963
O        0.27789600       9.51871001       8.56724996       4.37852656      -5.27854282      -1.35720314
O        0.37948501      10.96540004      10.55339997       1.45429451      -0.42705356      -0.02911901
O       11.16170002      10.84480006       7.59619996      -2.28885508       1.25485055      -0.82501026
O       12.04889348       7.94113999       5.87827002       3.16723390      -2.70191445       4.65316480
O        2.96867996       0.30259898       9.81834000       0.70865712      -2.27386407      -0.37018692
O        2.35890003      11.84929999       7.12925998       1.60074458      -1.72604825       0.95896244
O        5.11428002       9.45175006      12.14874753      -1.08339835      -0.83471280      -3.30228830
O       10.00180005       7.90396998       9.31469005       3.65192265       0.87468752      -2.15864904
O        4.93416001       7.52963002       9.67376005      -2.52207303      -0.87429858      -0.11873303
O        6.35136000      10.01089995       5.45756006      -0.07738727      -0.22084469      -0.64464045
O        2.22363998       2.45842994      11.59139994       2.97773180       0.49507706       0.63687266
O        6.71409000       7.50632000       5.73320995      -2.47883419      -0.39207209      -1.23603807
O        6.00897003       2.06700000       2.99900000       2.59494866      -1.35048327      -0.51255472
O        3.69957999       5.15926998       8.05615000       0.57487666       2.71086311       1.08662963
O       11.66699998      11.74449995       5.30498006      -0.24359098      -0.93618667       0.36461960
O        1.02577005       6.70650002       8.35312996       1.06916552       0.27867583       0.99972265
O        8.60378006       5.67896005       3.39153003      -1.32332186      -0.23635783       2.21699329
O        7.03863004       3.73441994       8.31363001      -1.24383101       0.61240474      -6.64264467
O        9.05883002       9.24670006       6.24339005       1.51611426      -1.22631152      -1.34531739
O        0.46156497       1.84360997       1.97200995      -1.27983044       0.57844564      -0.13278714
O       10.56289998       0.54380004       3.08515003      -0.01291365       1.13730184      -3.16601313
O        8.03022000       7.00954995       0.31894195      -1.14949093      -6.46291400       2.76705937
O       10.23000004       6.72080998       1.94021003       2.40420561      -3.22940234      -0.34561651
O        0.00441441       1.75547999       5.60667002       0.82531289      -0.16788427      -0.92364559
O        3.93640000       2.89344001       2.48245005      -2.99898724       0.78576797       1.26645448
O        5.88960003       1.57548998       7.60303997      -3.35089609      -1.06125220      -1.16366530
O        9.86588002      11.71289996      10.14399995      -0.37144921      -0.94993759       0.04228683
O       11.29249999       9.61176998       3.81274005      -0.74267440      -0.62209029      -0.01975909
O        9.27908006       2.85364004       2.14871002       0.14662057       0.18730416       0.33112820
O        3.14539000      10.12419999       1.13884996      -3.65502632      -2.94103567      -0.76003060
O        7.91119002       5.36026998       9.99275001       1.13158016       2.98145296      -0.81105818
O        9.69721004       1.98915004       7.24721005       1.90808438       0.23269467      -1.49901586
O        1.84904002       4.34778994       1.61972000      -0.98239550       8.27575373       4.06741010
O        4.50658001      11.30879999       2.88504995       1.47198027      -1.58329138       0.83836289
O        7.62397006      12.27629277       7.10698000      -0.93554418      -2.58658971      -0.74989531
O        4.86823996       8.76558996       3.24121005       0.18197103      -1.45315964       3.19972597
O       12.24379360       4.78519003       3.93919000       4.48104250      -0.06417136       0.27084294
O        2.26909997       0.89522503       4.08979005       1.57333989       0.21887377       2.26913829
O        8.53174005       1.92069999       9.48132000      -1.53914561      -0.89279683       2.14319036
O        5.69675003       3.65053005       5.28058005       0.12300221      -0.01091760       4.79483761
O        5.45008999       2.62929998       9.70228997      -1.98746329       1.22824537       1.42909930
O        7.42289005       1.44077998       0.21704997       2.28747138      -2.76373237       2.39267517
O        7.44269001       8.71830994      11.04830002      -1.40703506       0.43712884      -3.63703489
O        9.46484999       9.00933000       0.65089100       0.42982071       1.65798945       0.90259372
O       10.20120002       1.81161997      11.91920001       1.22702491      -1.12671459       0.86260298
O        7.24002005       7.65319998       8.13368998       0.99734517       1.24913874       0.31371185
O        0.56365799       1.11343997       8.11337998      -2.42368326      -0.33327097      -2.82196900
O        0.02830205       9.07370997       1.27944995      -0.23397839      -1.46207405      -0.25550582
O        8.17219005       8.61983999       2.78157997      -1.89121954      -0.64557955       3.29053749
O        6.51029003      10.58019998       1.14139005       1.02822686       0.29367874       4.60809842
96
Lattice="12.29858886 0.0 0.0 0.0 12.29858886 0.0 0.0 0.0 12.29858886" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.93670934 stress="0.02518270556204586 -0.007761931580171514 0.007189325527823855 -0.007761931580171514 0.02664938547079815 -0.0011898370412171727 0.007189325527823855 -0.0011898370412171727 0.029877914606004967" free_energy=-2687.93670934 pbc="T T T" config_type=melt 
Hf       8.53984998       1.74317001       8.19845997       1.87706255      -6.42684804      -3.48028194
Hf      10.69709995       5.44209003       3.48212000      -1.23507991       2.36450620      -0.25572858
Hf       4.38906997       1.26639000      10.74360005      -3.16994392       5.77615275      -0.62999456
Hf       6.95957995       8.54654004       0.93636598       0.01265932       3.26941053       1.20078967
Hf       1.14902998       9.67759994       1.60946996       0.74316514       1.72586412       1.88683895
Hf      10.67960004       8.93409994       5.29129002      -2.55941772      -1.57284024      -2.09879633
Hf       4.89199001       7.15361995       4.74867001       1.94691218       4.72313691      -7.43297448
Hf      10.99259999      12.29603371       6.31815996       0.49608611       3.10129616       0.17976816
Hf       7.91754003       5.26082002       1.40378996       2.13016015     -12.57426878       5.93878080
Hf       7.53247995      10.24049996       6.76749997      -2.74463261       3.11569854       4.05919036
Hf       4.65613997       2.98989998       7.14719996      -0.04932912      -1.26444921      -1.56825117
Hf       9.21053003       1.16127999      11.57269995       1.54619642      -2.21990985      -3.65513297
Hf       2.03409005      11.15010002       9.80040996      -2.10835248      -0.78731127      -3.25113879
Hf       7.93292003       7.59176997       4.34766000       0.28268023       0.04347973       2.93350119
Hf       4.56711000      11.76213684       7.63235002       4.99246154      -0.32273760      -1.84999227
Hf       5.35842002       8.82236997      10.03560005       2.60538817       5.11952022       0.85274911
Hf       7.87369003       0.52698002       2.79388999      -4.23800780      -0.00489921       0.79653035
Hf       4.45357004       0.76405795       3.91211999       1.52461568       2.71744474       0.34931695
Hf       8.84208005       7.73546004       9.64821000       1.18505997       0.54452599      -2.68729315
Hf      10.78330002       2.15376000       2.12976004      -3.74666349      -1.01713107      -0.13120313
Hf       7.45497006       3.98180995      10.13040004      -1.44137312       1.03739656      -0.05618862
Hf      10.83019995      10.58910001       9.70873000       2.32306805       1.63400580      -1.38334111
Hf       4.99236003       4.19418001       3.41477994      -4.90166062      -2.86221696       2.43510296
Hf       3.60971995       6.46924997       8.08206994      -1.48274464      -0.76049736      -2.49792151
Hf       1.97012005       3.06605001       1.24130998       2.89353117       5.25983056       2.65401385
Hf       4.44470005      10.97419995       0.19917700       2.34876404      -3.69483221       3.08526463
Hf      10.64690006       8.18697001       1.57964994      -3.08027617       0.55264627       4.99910498
Hf       1.63580001       0.30748305       3.28166001      -4.66864069       3.77719331      -2.28148309
Hf       1.92606995       6.17608998       3.14173995      -0.48686513      -3.73259144      -4.28495151
Hf       0.12432398       8.10965998       8.15282003       5.10398409      -0.29497800       1.95528279
Hf       1.74349998       1.30372999       6.67823005       5.45179955      -0.23757885      -4.55172898
Hf       5.60764994      10.23859995       3.61527006      -1.06748709      -0.37730412      -1.08190828
O        1.30285003       8.05967999       2.62838997       1.12564945      -0.44995478      -0.86701614
O        4.04712997       7.04766994       6.16667000      -5.62936222       0.21650386      11.45969086
O        3.69644997       5.71657006       4.22565997       1.22010123       0.67135916      -1.61619524
O        0.31356900      11.61960000       2.30690006       1.67157515      -2.58549941      -1.35971460
O        4.07072001       0.75951104       6.20404000       0.12196732      -0.61847304      -1.94115929
O        7.78074996       4.00182996      12.04751686       1.34717429       1.42622433       0.21715032
O        2.95610997       1.99624004       2.74932002       0.38411734      -4.62544445       1.60677974
O        5.42803003       0.22786198      11.69878188       1.75389973      -0.73933638       0.34836903
O        9.99259004       6.88006994       5.06233002      -0.65363899      -0.52843004      -1.61230621
O        6.04940996      10.11399999       8.13496002      -0.92936752       0.23193423       0.69610343
O        7.57496001      11.15659995       3.72281999      -1.67418430      -0.05118190      -0.33160733
O        6.32082998       4.08087004       2.11251004       1.30228954       2.83173034      -0.78891882
O        3.92336004      10.30680005       9.68905005      -0.07207987       0.12099993       0.96773248
O        2.72668004       2.97932995       6.83936001      -1.53212309      -0.99552796       1.45747095
O        0.78189595       9.83624005       9.02813999      -1.40557450      -2.05070015      -1.72893991
O       12.29642074      11.52990000      10.58580006      -0.56658737      -0.42473191      -1.16094606
O       10.45010001      11.36629999       7.81401998       1.69450737      -1.39874487       2.98654557
O       11.81294083       8.03075002       6.37876999       2.31735873      -0.53466017       1.15503778
O        2.43668006      12.11509994      11.28630001       4.26501449       2.40754373       2.79510226
O        2.90650005      12.23360066       8.21822995      -5.09191921       0.27519916       1.49879466
O        5.05759002       8.92917005      12.04641392       0.16254626      -0.52598514      -2.34317064
O       11.12479998       7.58246006       9.28583995      -3.61246541       0.38755289       2.77191296
O        4.89277995       7.40881997       9.03655001      -0.26699357      -2.30842929      -0.39217416
O        5.42733996      10.60360005       5.53789001       1.81399503       1.74280928       1.70089528
O        3.38916001       2.36524001       0.08466865       0.22685761      -1.11435367      -2.81300959
O        6.62097999       6.57710994       5.49265998       1.34200175       1.16288802      -2.26882129
O        6.35209004       1.92305999       3.83673001      -1.10760959      -3.50989256      -2.15938937
O        4.43382994       4.73725999       7.81285002      -0.32136184       1.22815298       0.95557961
O       11.37029998      10.69670000       5.23564997      -0.40492058       1.76161621       0.64959064
O        1.78534003       7.04542004       8.73700005       0.52780515      -0.21713241      -1.80588470
O        8.60614995       6.24731996       3.31668996      -0.72342399      -3.19678936      -4.30434872
O        7.44044997       3.01114001       7.76845998      -2.78557849       3.40068326      -0.39989026
O        8.47791994       9.03162000       5.76482000       2.64261657      -2.46725245      -4.48414228
O        0.19533996       2.73379994       2.25594996       2.26391010      -0.72321185      -0.41379726
O        9.42491006       0.72334396       3.63621997       4.11940906       2.12048655      -0.42678502
O        7.80601999       6.59425996       0.45598396      -2.38587264      10.33369262      -5.83478872
O       10.56950000       6.22499999       1.46942002       0.03408698      -0.24889850       1.78867546
O        0.54406596       0.70910601       4.77817002       0.04930530       1.60462322       3.79787389
O        2.99749005       4.26498004       2.63383996       2.54943532      -0.81130848      -0.05165534
O        5.10614005       1.35470998       8.51915994      -0.75398697      -1.72641859       1.64572070
O        9.53386006      11.41828084      10.74070004      -0.98310299       2.24854602       1.09164184
O       11.36629999       8.48738002       3.49733004      -1.96804258      -0.10473624      -3.03485832
O        9.81993999       3.70138994       2.81635004       0.98098152       0.86753749      -0.08204002
O        3.13495999       9.95706004       1.04233996      -4.24443993       0.15707271       0.68125089
O        8.15465006       6.19042005       8.94727001      -0.60939210      -1.84912760       1.51935050
O        9.98685005       1.75691995       6.91117000       0.63989252      -0.63323792       0.05684563
O        1.66008000       5.27694999       1.18812006      -0.76093071      -0.36695049       0.78470335
O        4.92359001      11.76040003       2.37056997      -1.35988531       2.35080810       2.10200138
O        8.15193994      11.97982887       7.20676006      -0.86121995       1.55391135       0.12617555
O        4.03879005       9.06732994       4.13575999       1.72575387      -2.39974693      -0.49194738
O        0.33032706       5.22996003       3.75509001      -0.71898900       1.18650042       0.37361978
O        2.83605004      11.62762286       4.09777998       4.24828368      -1.14554650       1.74423451
O        8.06325998       2.02879994      10.15769995       1.78475612       0.05598025       0.36939328
O        4.73278995       3.16287004       5.19859002       0.68430497       1.07595625      -1.02023582
O        5.69743997       3.57379996      10.26560002      -0.86630465      -1.15372958       0.01929544
O        8.35619995       1.15050003       0.78621595      -3.15952530      -1.73384609       5.26384890
O        7.32858004       8.66604002      10.53319997      -0.59865550      -0.38464971       1.27759777
O        8.69610995       9.12603000       1.86763001       1.19077168      -2.56899931      -2.08441612
O       10.50030002       2.20873002       0.15192705       2.18805924       0.44935327       1.04255299
O        8.96991995       8.99280996       8.17814996      -0.64069601       0.45224672       1.30320670
O        0.38743703       0.97278505       7.68126003      -4.78970490      -1.44761658       2.00187657
O       11.73492682       9.42534998       0.71715999       1.67377244      -0.07814071      -1.93901463
O        6.35151004       8.47665995       3.04409002       2.00038424      -3.23310218      -0.04645711
O        6.18266001      10.29879994       1.21564996       0.94223518       0.01816070      -0.60091464
96
Lattice="12.29441613 0.0 0.0 0.0 12.29441613 0.0 0.0 0.0 12.29441613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.03783949 stress="0.04323408364641642 -0.005635278840538677 -0.002224858928611824 -0.005635278840538677 0.03866897798637507 0.005895486588291129 -0.002224858928611824 0.005895486588291129 0.03787632302342481" free_energy=-2690.03783949 pbc="T T T" config_type=melt 
Hf       8.42489004       1.43623996       7.59025004      -0.65825864       2.78417037       3.20613175
Hf      10.71969998       5.69024994       3.41628998       6.37582973      -3.30704391       3.13737016
Hf       4.52978996       1.71639000      10.78999994      -1.58989401      -3.09762179       0.30279929
Hf       6.96593995       8.72608996       0.74242598       1.66915642      -2.16941102      -1.35605201
Hf       1.01081001       9.68877003       1.56982998       2.79961264      -1.07678948       2.06362949
Hf      11.04119994       8.69018006       4.92763002      -1.55702293       2.08858684       6.48521965
Hf       4.45037996       7.38291995       5.10649004       1.47089955      -0.52085271       3.14287794
Hf      10.92059996       0.20176305       6.13934001       6.08357862      -2.34713406       0.71130482
Hf       8.17604995       4.78015997       1.31770003      -3.88935558       0.01857514       0.58187098
Hf       7.55422998      10.39360006       7.20819995       0.32960467      -0.35607020      -3.72397694
Hf       4.89702995       2.86103001       7.01057004      -2.74018722       0.69024823      -0.32013989
Hf       9.19892005       1.30234000      11.73450002      -1.04658917       3.77535036       1.39548543
Hf       1.99600006      11.19390003       9.83741997      -0.36937815       0.42231259      -2.06786242
Hf       7.99507996       7.46374000       4.34439005       0.76473255       0.22925669       2.71563686
Hf       4.74589002      11.68607010       7.77706000      -2.28234114       2.10106471      -0.92886568
Hf       5.44909005       8.99771000      10.08290000      -4.51821104      -3.51332481      -2.22333334
Hf       7.37490006       0.49801606       2.77863001       1.72532208       2.19048364      -0.71257325
Hf       4.70707003       0.80127296       4.35361996      -2.85282939       2.70726922       0.30039786
Hf       8.65238001       7.88329998       9.54787996       0.47345008       3.04371252       2.82275628
Hf      10.73940006       1.79262005       2.57645006       0.42546578       2.86619020       0.97659619
Hf       7.48730004       3.86204998      10.08730005       6.72266738       2.16972141       0.19806124
Hf      10.99719995      10.69870001       9.78444997       0.50731701       4.50456908       0.97560621
Hf       4.82867005       4.00053994       3.43751002      -2.12230957      -0.14069988      -1.98458186
Hf       3.31126001       6.19737002       8.14500003       0.55687039      -3.42159285       6.68562846
Hf       1.94872999       3.35929995       1.22589996      -0.22764772      -1.12018007      -1.39435321
Hf       4.45472001      10.81589997       0.11709399      -0.56836644       1.96186458      -0.18232835
Hf      10.49730002       8.27726004       1.63750005       2.84541520       0.36293177      -4.43110014
Hf       1.58315000       0.31771501       3.34395001      -0.55036272       2.47149467       2.54173108
Hf       2.01957005       6.04901994       2.44026001       2.02843367       6.24245586       6.57607337
Hf       0.08575454       8.09878999       8.10918001       1.53185420       1.78960028       3.98854297
Hf       1.78176998       1.03008999       6.73210004       2.11860589      -0.61703570      -2.55637989
Hf       5.83599004      10.23870000       3.61324001       1.07009932      -0.45103461       0.76545267
O        2.07427996       7.89816996       1.91553999      -1.06733670       1.78028066      -0.04730737
O        3.58443997       7.49106004       7.08214997       2.08640673       4.47903478      -7.61098532
O        3.89192000       5.98332006       4.11265001      -0.85551571      -3.29650790      -1.49712322
O        0.23410105      11.44730000       2.34341001       2.38160678       0.01634447       0.96618581
O        4.35570005       1.15269003       6.26712005       0.85071743      -3.16793374       0.49822453
O        8.64649996       3.59656005      11.81720615      -2.12091916       1.77380412       1.36902759
O        3.10115004       1.92938006       3.35824005       0.04359985      -0.30624659      -1.08872233
O        5.55510001       0.18497797      11.48250002      -1.23364816      -0.18253758       1.18946885
O       10.01429998       6.96361004       5.25768001      -0.08863974       1.07903598      -2.55333404
O        6.11136996      10.20359994       8.57217001      -4.12882692       0.10037665      -1.20203947
O        7.39712000      11.35850001       4.20713998      -1.72013376      -0.04072743      -2.53729670
O        6.31829999       4.42322996       2.59361995       4.26368636       2.16404077      -2.09943703
O        3.61848997       9.99632002       9.69934999       2.73339292       0.29348618       1.62328874
O        2.65832005       2.61962005       7.04347998       0.83847180       1.70660955       0.78164804
O        0.97701905       9.55896005       9.10335997      -2.38806449      -1.20744100      -0.87184965
O        0.27808002      11.73050003      10.64129996      -1.03316105      -2.03476156      -1.00340895
O       10.76590006      11.62699998       8.19122003      -0.56855722       0.62866899      -0.45230127
O       12.18749516       8.90343002       6.45488001       1.16320997      -1.33929550      -1.44626452
O        3.11324996       0.12446203      10.78060000       1.22944958       0.51491263       0.78183239
O        2.58833003      11.65526607       7.61314998       1.85984658       0.12380918       2.61736043
O        4.99401003       8.90840004      12.12882719       0.49622215       1.25596034      -0.76024374
O       10.52129994       8.78876996       9.29614994       1.06666068      -2.93966219      -0.03695285
O        4.47893005       7.33076003       9.47974000       1.20986098       0.68544701       0.15119190
O        5.57239002      11.36289994       5.87063005      -0.20607179      -1.86305059       1.28924800
O        2.45805999       2.40164006      11.84926507       1.66286025       1.92191571       1.96773300
O        6.50249001       6.87825999       5.23669996      -2.07909857       0.02878901       0.46456706
O        5.96492994       2.16653996       2.96128003       1.08053630      -4.91538712       0.64318782
O        4.52398995       4.56054998       7.80275004      -0.88183706       2.18306555       0.59784461
O       10.51000002      10.56570000       5.95446998      -0.71654115      -0.44446864      -2.61975416
O        1.39641995       6.73305998       8.40299995      -0.69851842      -0.55277143      -0.27693029
O        8.88738999       5.66033001       3.11184004      -4.48708730       2.53666795      -1.09985989
O        6.74487000       2.57610999       7.48926997       4.92426995      -0.96816440       1.14729286
O        8.16312004       9.27253999       5.40747001      -0.52720308      -2.37458761       0.47298065
O        0.23032802       2.30817999       2.16206996       5.83962504      -0.70961066       0.28016544
O        9.51838000       0.72722098       3.60225999      -2.14562118      -0.68944950       0.63860674
O        7.01943001       6.03020002       0.65643994       2.13773117       1.18776098       0.15003133
O       11.10789998       6.45265005       1.69433996      -2.08263868       1.23553584      -0.52773703
O        0.48256296       0.82212896       4.97732995       0.22389278      -1.62341683      -2.48147428
O        3.39959994       4.83258004       1.60082002       0.66835139      -3.46819390       1.90050347
O        4.82909003       1.19069994       8.89733998      -0.06469739      -0.25688515      -0.32448302
O        9.57854998      12.11840005      10.82720002       2.29598636      -4.77198639      -2.21887575
O       11.56600001       8.97080994       3.18584996      -0.06598656       0.56256869      -2.84447259
O       10.54450000       3.76300002       3.21074997      -0.21753994      -0.42180725      -0.55734427
O        2.58318002      10.50299995       0.74941204       2.05052741       0.88025706      -0.64203711
O        7.91675998       6.27426004      10.01039995       0.00378022      -4.04895974      -1.57699553
O        9.98731005       1.75881003       6.27053003      -5.52301422       1.22228345       2.07385626
O        1.04279000       5.17960002       1.30736006      -4.12218714      -5.05970706      -4.55781007
O        5.21111995      11.87822211       2.71991999      -0.14260060      -0.46767943       1.43614248
O        7.48828998      12.08914917       8.12884001       1.60407879       2.80030313      -2.10715742
O        4.07551006       8.71669997       3.91955994       2.42875747       3.48426867      -0.67729565
O        0.56567900       6.25268998       4.07621994      -1.27916807      -0.50976337      -1.73054684
O        3.04587004      12.00519995       4.68608998      -1.62702465      -0.15449053      -2.47860976
O        9.05506001       2.42782999       9.78889994      -3.19065478      -0.71553641      -3.12138253
O        5.29309998       3.18217000       5.06729003      -0.49409302      -0.18599488       2.46856829
O        6.06266994       3.32453995      10.91780003      -4.61600520      -2.70585688       1.06892249
O        8.35040997       0.62047201       1.11234996      -2.26601516      -0.42030222       0.47365611
O        7.22701999       8.50948005      10.96159999       0.29848976       0.67639725      -0.64520583
O        9.09663001       8.82917003       0.33508001      -1.37744932      -0.56577648       2.35803438
O       10.45810001       1.90570999       0.76720402      -0.03836193      -0.01207233      -2.36124023
O        8.25563994       9.60865999       8.68793006       1.84093135      -2.71522213       0.38100811
O        0.09864203       1.34639003       7.26181000      -3.06532033      -1.19494397       1.58080733
O       12.14827314       8.74244005       0.51854503      -3.96973560      -0.32246770      -0.71550712
O        7.10139995       8.43982997       2.96676998      -0.87273215       1.68616434      -2.87598716
O        6.26834003      10.44670001       1.26335994       0.15289470      -0.63518991       0.58496250
96
Lattice="12.28922206 0.0 0.0 0.0 12.28922206 0.0 0.0 0.0 12.28922206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.98430043 stress="0.03522672931765701 0.00195385797630533 0.0027476703335003504 0.00195385797630533 0.033017100663712294 0.0034736610107449152 0.0027476703335003504 0.0034736610107449152 0.040205768473787484" free_energy=-2688.98435833 pbc="T T T" config_type=melt 
Hf       7.94720997       1.67071003       7.58334995      -2.83945053      -2.15792995      -0.00845833
Hf      10.90370002       5.60599003       3.36690004       2.46243641      -0.25691802      -1.12188891
Hf       4.38099006       1.75407999      10.99609997      -0.82178559       7.44529503      -6.84032783
Hf       7.05455996       8.42318998       0.37904102      -2.95568087      -2.80254214      -0.42515150
Hf       1.21728001       9.61651006       1.56771001       0.10961735      -1.64911679       0.90441078
Hf      11.34060005       9.17523003       4.99704999      -0.21717722      -5.02826511      -1.85475588
Hf       4.28173996       7.44880005       5.24742003      -2.69801775       0.08168305      -3.33304453
Hf      10.98929998       0.11761904       6.14263996      -0.02366665      -2.18851838       4.33297816
Hf       7.82468999       4.82828001       1.55669997      -2.11569223       0.30042893      -3.90452218
Hf       7.38434001      10.17809998       7.05549001      -0.74719756       0.23642635       1.20279249
Hf       4.82948005       3.00680998       7.48871004      -1.70257768      -1.65646226      -0.75376992
Hf       9.13584000       1.31227004      12.05977012       3.83547828       1.79930531      -0.53447163
Hf       2.04965004      11.05379996       9.83978003      -2.10096106       0.87968211      -3.02080201
Hf       7.80799005       7.25081995       4.48285001      -0.62826786      -0.28161653      -2.51149955
Hf       4.75031006      11.84372609       7.93932005       2.18251630       2.38859249      -1.29390069
Hf       4.90713995       8.64825000       9.77372006       2.41495613      -3.99152129       6.67209697
Hf       7.25902005       0.70358697       2.50502003       2.20235880      -2.32691666       1.38890681
Hf       4.39833998       1.21034004       4.56180998       0.00157748      -4.59886481      -1.70016898
Hf       8.86783001       7.59820996       9.69510996       0.53955214      -1.66202748      -3.28745340
Hf      11.08969997       1.77490002       2.67747997      -3.33670583      -1.27760634      -0.21659240
Hf       7.92812002       3.91412005      10.23719996      -5.13460502      -6.55249297       9.95753264
Hf      11.08709994      11.55490000       9.57038996       5.71820715      -1.89789378      -4.49899730
Hf       4.76480999       3.78274999       3.16366998       0.82854287      -1.28360333      -3.65142539
Hf       3.32987004       6.24375998       8.54454998      -0.92577465      -2.49033206       1.44684111
Hf       2.04460998       3.06461000       1.01199003       0.09379676       3.83936472      -0.94570771
Hf       4.43802999      11.02820004       0.23538198       6.34670775      -1.81878235      -0.26073532
Hf      10.45190004       8.50777006       1.01323997       0.28715207      -2.01915625       1.64667808
Hf       1.46521003       0.72746394       3.46128004       3.15055622      -3.85225250      -2.60698316
Hf       2.13280002       6.03105997       2.17440002      -4.64644172       2.97713726       2.29816603
Hf       0.12983600       7.89245006       8.41992006      -1.10371881       0.30688379       2.06202485
Hf       2.12318002       0.77018595       6.88270994      -1.21998929      -2.37135646      -1.41015367
Hf       6.38183996       9.91245997       3.47324003       1.04834502       4.72109748       1.54113495
O        1.73626000       7.55485997       1.21957994      -0.78659638       4.51568179      -1.43597918
O        3.02226995       7.14390003       6.93074003       2.98317031       3.01553471      -2.69060387
O        2.87993999       7.31742999       3.71946000       2.67293308      -1.88522241       1.50385762
O        1.44137004      11.47559998       2.11084999      -1.37070971       3.12473289       3.18128343
O        4.50948002       1.01871998       6.49321005       0.10066102      -0.61425820       1.84155731
O        8.85394995       4.21210002      12.24842233      -0.88734176      -2.10047734      -1.71667837
O        3.33678997       1.72922000       2.75053005      -0.96127474       1.33135167       0.73283661
O        4.21221996       0.69599505       0.12299594       0.61034128      -2.76781367       3.52533732
O        9.86458005       7.55472995       4.37312004       1.57805112      -0.55825957       0.05176762
O        6.09452999       9.57878006       8.73271001       2.04252897       2.12797748      -4.87289061
O        8.01156003      11.39220004       3.48676002      -1.77389595       0.93255685      -0.67421191
O        6.09947997       3.92670999       1.53898002      -0.73569423      -0.37441499       2.25616247
O        3.88175000      10.16680004      10.02160006      -1.99789060       1.72585694       0.83412032
O        2.75406997       2.35424996       7.41376004       0.19082591       2.30215569       0.86743455
O        0.33483202       9.93602996       9.07723000       0.65180671      -1.86758686       0.70588680
O        0.66707802      12.16700206      10.40730000      -1.54711939      -0.47574032       0.65256948
O       10.23179995      10.95430003       7.83216995      -0.11237539       2.79441046       1.29725955
O       11.73862104       8.20695006       6.65027995       0.62106227       0.68492894      -1.65992931
O        3.21685995       0.29918996       9.83414997       1.65574697       1.10089938       0.43903413
O        2.85959002      11.32470001       7.42597995       0.92351593      -0.60229543       2.31224018
O        4.98487997       9.03842002      12.03150503       3.03359712       0.12885655      -1.53390406
O       10.96669998       7.04643998       9.40032003      -1.07863468       1.73687061       0.35095558
O        4.29210002       6.73349003      10.19900002       0.23954487       2.60464168      -2.38273726
O        5.91340001      11.25410003       6.31612003      -0.88562369      -4.32448536      -0.50037930
O        3.06769005       3.23947003      11.59475505       0.36518622      -3.26620318       0.90095154
O        5.95959999       6.45716994       4.91096005       0.13544834       0.17172516       0.24999024
O        6.01802995       1.67009999       3.76425004       4.05741786       2.92424816      -3.23313767
O        3.99104997       4.68259006       7.73057004       0.62990341      -0.04396652       0.03334531
O       10.46410004      10.72370003       5.36649006      -0.09226071       1.17000592      -0.90217781
O        1.48270005       6.53643997       8.78728006      -2.09206357       0.71963507       0.70940370
O        8.08950995       4.90849004       3.40259999       2.07665474       2.61978285       2.36576586
O        6.69442001       3.11386004       6.80596006       3.07889797      -2.62238800       1.68018583
O        7.54394997       9.01811994       5.28005000      -0.08862434       0.40775452       1.16603407
O        0.73017396       2.01843000       2.19890006       0.68043215       0.45996599      -0.65892259
O        9.12160994       1.55871995       2.33567996      -3.60616473      -0.12184208       1.55196648
O        7.16500996       6.38930001       0.48730096       0.33884039       2.64462387       1.09373819
O       10.67299998       6.48344000       1.64349997      -0.78739269       1.97945390       0.15875093
O       11.93953102       0.84023095       4.63221997       1.66164463       0.59167000      -2.55554870
O        2.98289995       4.34993999       2.33951002       4.26974085      -3.52158168       0.76787542
O        5.15490996       1.62901000       8.80629996       0.13180632      -2.20434908       1.32195316
O       10.07049998      12.28770373      10.82389995      -3.08655090       0.50419216       2.62742605
O        0.08885464       9.37837001       3.19629000      -1.44445992      -0.77498338       1.43029125
O       11.04979994       3.48904004       3.29886998      -0.85497095       4.81725506       0.51456278
O        3.00331001      10.38599995       0.88399299      -3.76993473      -2.23031702       0.54919791
O        7.99775002       5.35322998       9.41777995       2.48445115      10.17152410      -5.50336703
O        9.35690996       1.05974005       6.30145001      -1.92489053       1.88856499       1.57158604
O        1.16259002       4.83050006       0.71254102       1.24669923      -2.48339491       1.51262050
O        5.05097006      11.73760005       3.73396006       1.48135976      -1.11497399      -1.09942272
O        6.88764001      12.09605503       7.93822999       4.78989029       3.81445904       2.00608013
O        4.98250004       9.02148006       4.39177004      -1.31022429      -1.24934042       1.29106024
O        0.55603396       5.86508997       3.50452004      -2.65283973      -0.29179778      -0.58615724
O        2.75406001       0.07000568       4.83637001      -3.72913129       1.22309233       1.36068054
O        8.81190004       2.17287996      10.09769996       0.00608454      -0.80710009      -2.47244644
O        4.45498002       3.22937001       4.86913000      -0.71514665       1.35646193       2.73280074
O        5.64373994       3.51243995      10.42310000       2.87393299      -1.37709767       0.32487625
O        7.50237995       0.77041502       0.39739301      -2.45724736      -1.11695466       1.27160822
O        7.18071006       7.94531006      10.49880001      -1.20055741       1.28422166       1.61987269
O        8.90674002       8.94418995      12.22862563       1.77400473      -0.34943508       0.31782166
O       10.81969999       1.27369000       0.85350503       0.68964828       0.15894080      -2.41455398
O        8.83249002       8.60070005       8.07498003      -1.73941803      -0.41405176       1.31220387
O        0.36874499       0.26893906       7.73221999      -2.20354867       0.52036473      -2.18800711
O       11.83229600       9.63442001       0.45297900      -0.07114478      -0.71528009      -0.29712728
O        7.49240000       8.07358005       2.67220003      -0.46069621       0.64787387       0.58916667
O        6.39297006      10.46139998       1.63030995      -1.65549584      -0.73838127      -3.47868937
96
Lattice="12.27581274 0.0 0.0 0.0 12.27581274 0.0 0.0 0.0 12.27581274" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.13484601 stress="0.030343589264038275 -0.0017413269072712712 -0.006624438849132906 -0.0017413269072712712 0.02972973588031525 0.023312075051594713 -0.006624438849132906 0.023312075051594713 0.026553154089065088" free_energy=-2687.13484601 pbc="T T T" config_type=melt 
Hf       7.90019995       1.50290995       8.33533000       3.63097672       4.52546636      -3.69267899
Hf      10.57180005       6.21349997       2.53424996       1.70310978      -1.77928994       0.05071995
Hf       5.10874004       1.55672994      11.22979994      -6.38700199      11.50381713      -6.53175975
Hf       7.30420998       8.07849005       0.96016301      -2.68790507       0.40574371      -5.55111190
Hf       1.62698994       9.87860995       2.25331995      -2.16087105      -3.33762242       0.21763339
Hf      11.33800006       8.27073996       4.91243997       0.27134009       1.45785712       2.91656942
Hf       4.32104999       7.26947999       5.02211000       0.62120779       0.53060174      -1.34264971
Hf      10.35040000       0.05535594       5.23898997       0.93006354      -0.55405424       2.64835194
Hf       7.54663003       4.57877000       2.25903999      -0.07086318      -3.06391825      -4.95419681
Hf       6.96422005       8.88140996       7.03041995       0.87780051      -0.06114846       3.57512456
Hf       5.06922002       2.75756995       6.93654006      -3.21875555       1.76572101      -0.20388206
Hf       9.17743996       1.58084995      11.69549272       3.76220476      -0.86703168      -1.46804374
Hf       2.06897002      10.72610002       9.37445006       4.09933008       3.50417663      -2.09190376
Hf       7.87149002       7.67390995       4.27540005       2.85826017      -3.96699745       3.84859969
Hf       5.57885002      11.74471971       7.86819003      -1.96651992      -4.60177151       2.79009729
Hf       5.29104998       8.50231997      10.51109997       0.33159232      -0.55818237      -5.62908073
Hf       6.92650004       0.71606903       2.06958001       3.80304963      -0.95529386       0.59517498
Hf       4.45686995       0.63121799       4.54068000       0.11157257       2.53351934       2.86938249
Hf       8.84111006       7.40932997      10.07309995      -4.39803714      -3.30641220      -3.72827552
Hf      10.43330004       2.38842006       2.38003998      -1.61731413       2.39686784      -2.11856888
Hf       7.25323000       4.14154005      10.73080006       2.57361809      -0.30742340       1.14779992
Hf      11.85187774       0.82511802       8.84181997      -0.55373300       0.11932089      -2.60530696
Hf       4.02870998       3.59178999       3.55272001       6.69737267       5.57908714      -0.04064055
Hf       3.36274002       6.23310002       7.72088003      -2.04345477       0.85061354       5.08413675
Hf       1.53014998       3.35122003       0.82156405       0.47213336       1.00463614       1.79904040
Hf       4.70095006      10.80350000       0.46020794      -1.12568807      -3.09598546      -0.41599952
Hf      10.79289996       8.75049996       0.70476705       2.35225832      -2.52235742      -0.56221491
Hf       1.00895003       1.17281998       3.80764003      -0.24428957      -2.23827010      -3.97374784
Hf       1.73300005       6.20399996       2.76715000       1.66797197      -2.34707646      -1.33808968
Hf       0.04693510       7.78288995       8.67754996      -0.73290729      -6.07271853      -4.42166300
Hf       1.85153997       0.19078602       6.46110998       1.85928019       1.00006028       4.13051382
Hf       7.40218005      10.71959998       3.91755999       1.09059471      -2.57413801      -1.43786616
O        2.39821002       7.86199995       2.21817995      -0.71464995       0.76416964       0.25045780
O        3.56786001       7.85034002       6.75874995      -0.05081214      -0.46031753      -2.57317106
O        3.00068002       5.62588995       4.35495996       1.39381165       1.79208236      -0.01881268
O        0.95421402      11.48920002       3.02992003      -1.23578899       2.80752252       1.47769344
O        5.55427004       0.49663495       6.36640994      -1.79694338       4.43192869      -3.75181449
O        8.09044006       4.56506001       0.10448006       0.39712091      -2.19162533       1.42377257
O        3.11903997       2.26968005       4.33315996      -5.40870024      -6.27326142      -0.79928525
O        5.76176994       0.23849596      12.15128272       0.85599388      -7.05751417       3.83900954
O        9.76803004       7.09713003       4.98872998      -1.14482610       1.58884130      -2.08123071
O        6.44013001       9.59613000       8.87415004      -1.68713259      -0.45511128       0.37402321
O        8.69838999      12.06257475       3.64232006       1.40257774       0.10351062       1.06760738
O        5.83208003       4.30018001       2.75296996      -3.29290641      -0.34551175       1.34816814
O        3.71655006       9.91988995      10.65449999       0.27497933       2.01525067       2.30712530
O        3.23463001       1.95238994       6.81442003      -1.20488490      -2.90652732      -0.14843761
O        0.92018302       9.28947995       9.26307001      -0.15688439       0.30415396       1.57985812
O        0.99267795       0.12642000       9.82465002       2.33174712      -2.22348793      -0.05927711
O       11.32699995      11.82378368       7.59318003       1.03735884       1.10067559       0.00759929
O       11.87579679       7.85784999       6.71846994       0.13346131       0.32179107       0.11557324
O        3.79773995      11.80722569       8.61058000      -1.87830832      -1.89909436       0.30038575
O        1.90296998      10.74660002       7.13936005      -0.34491446      -0.04358305       2.34947657
O        5.51186005       8.87530004       0.22183302      -0.79606990       3.27346809       1.87665558
O       10.72720006       7.09247001       9.61324002      -0.08079257       1.43607543       0.88189863
O        4.39382003       7.30327996       9.31962996      -1.57787700      -1.59943625      -1.13168910
O        5.80555998      10.35979996       6.37358000       1.02379932      -1.12674142      -0.23340956
O        2.86806994       2.94339003      11.75529176      -0.65807800      -1.25563770       1.23746642
O        6.26600006       7.31125003       6.06334996       0.11292164       0.36226190      -3.66130012
O        5.22560001       1.40138996       2.24337998      -2.92790960       0.49694550       1.24006877
O        4.25888994       4.74794003       6.92138999       0.33328950      -0.02709878       1.08544421
O       11.40070000      10.24630000       5.34672005      -1.87470345       0.45313197      -2.35463685
O        1.22899999       6.13388003       8.29786005       2.11428145       2.19016502       0.19904408
O        8.60708998       5.69770997       3.22734002       1.73627786       5.96111394       3.21383031
O        6.95869999       2.89378004       7.23258994       1.77176200      -1.86420488       2.48321004
O        8.45233004       9.51098999       5.26158999      -2.78654771      -1.88661815      -0.48834995
O        0.31098206       1.98775005       1.92545006       2.48023328       1.03892272       1.45847772
O        8.18454006       2.71875003       2.77827998       0.79194695      -3.57983285      -2.01965851
O        7.00103006       6.37657996       1.47478005      -0.49940002       0.41315493      -0.46693525
O       11.07139998       6.77054995       0.72136297      -1.47980292       0.95805577      -0.76429752
O       11.05020002       1.48880996       3.90399006       0.17952324      -2.28578269       1.40534107
O        2.90834001       4.23872999       2.32270997      -5.75612818       0.81777773      -6.26140231
O        5.04312999       1.42713995       9.25578002       3.01178246       0.54466728       1.46633752
O       10.61300001       0.74934495      10.12380004      -4.41957270       0.72590146       3.40176368
O       10.63940001       8.26763000       2.47027002      -2.19897688       2.24784922       3.13686736
O       10.33540006       4.21035997       2.79211004       2.15885849       0.27765196      -0.59789696
O        2.65500996      10.87580000       1.20281998       7.50654269       2.14915061      -3.45853737
O        7.99600002       5.51501003       9.87005997       2.97831813       3.69619594      -1.80892729
O        9.31625006       0.96595105       6.62399001      -0.26391617      -0.08485539      -0.30603568
O        0.54854396       5.00399998       1.35088997       1.71319663       0.05810396       0.55906275
O        6.11384001      12.02307769       4.04575004      -1.69086800       1.78277006      -1.02621891
O        7.44847999      12.06066169       8.43598001      -0.60931703      -1.64920297       1.01198508
O        4.56402000       8.52081005       3.60050005       0.44702823      -1.12408211       2.56330635
O        0.14712402       6.94728004       3.51456998      -2.24326529      -0.15215400       1.74312996
O        2.55116002      12.10706770       4.77295998       2.74526080       0.15225852      -1.90917333
O        8.47903005       2.56205996      10.04710002      -1.45647241      -1.04623307       0.42103512
O        5.17764000       3.11304999       5.06941005       1.89006085      -2.23134712       1.12333209
O        5.59497001       3.61675998      11.42150002      -2.24886036      -4.13750263       0.48286230
O        8.20322998       0.25412405       0.48676102       1.16244632       3.40325132      -0.64903429
O        6.73882005       7.31333005      10.81319998       2.11695318       1.44570867       2.04374561
O        8.90406006       8.69487002      12.16353779       1.17235487      -0.55820548      -0.67756359
O       10.72410005       2.29940004       0.33121505      -2.76077040      -0.63675192       0.21429969
O        8.12062997       7.50682006       8.19285999       0.96413458       2.66739126       1.19475875
O        0.27392003       1.06539999       5.55351999       0.01960504      -0.82364171       1.75008859
O        0.42112998       9.45333995       0.79784006      -2.06769955       0.00587262       0.16687268
O        7.51806004       8.61958995       2.71819000       1.04634482       2.57378860       3.57959448
O        6.95947999      10.90130005       1.80365006      -2.49658964       0.59600524       1.30040221
96
Lattice="12.26390214 0.0 0.0 0.0 12.26390214 0.0 0.0 0.0 12.26390214" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.28702885 stress="0.03967819389865859 -0.00025090156402312176 -0.0012441268235487662 -0.00025090156402312176 0.04456857665564059 0.0010857319020991672 -0.0012441268235487662 0.0010857319020991672 0.043348658786021406" free_energy=-2684.28702886 pbc="T T T" config_type=melt 
Hf       8.32841999       1.78765003       8.18617001       0.01134741      -4.13563017      -4.07505150
Hf      10.92830004       5.46512997       2.53284004       3.91378941       2.52577818       2.04573918
Hf       3.99577995       2.43616002      11.34049997       1.69468698       1.79549092       0.15700935
Hf       7.44731001       8.47594002       0.97495900      -0.69710458      -0.37640868      -0.77722759
Hf       1.39781001      10.00570005       2.08681001      -1.85725057       0.35285742      -3.40496402
Hf      11.33170000       8.03990004       4.98452996       7.32027188       6.74696001       1.80519390
Hf       5.05236001       7.29214000       4.78429000      -1.37525185      -1.24708505      -2.03487748
Hf      10.65290001      12.16045318       5.60694004      -1.55123364      -0.58712539       2.51049002
Hf       7.73576999       4.91922002       2.04126997      -1.44040838      -0.16237763       2.58232937
Hf       6.61835999       8.41988000       6.84486997       4.74025763       4.47340369       3.19377450
Hf       4.77312997       2.75946003       7.62273004       1.12436591       0.15413362      -0.02808172
Hf       9.89163006       2.26612997      11.00919997       2.39429167      -1.15959752      -1.34841888
Hf       2.33575006      10.02620002       9.42746000      -1.98495634       5.76640344      -2.03310360
Hf       8.34680002       7.45930999       4.22842998       0.50922392       3.38390412      -1.08420540
Hf       5.41793994      11.43940000       7.57887997      -1.56397927       3.75753570       1.45957254
Hf       5.46847004       8.63235996      10.35750001       1.70584242       1.30525225      -0.31888202
Hf       6.39531003       1.11679998       1.99786999       0.98413354       1.30100614       2.27400898
Hf       4.14250001       1.11100002       4.42586004       3.69750490      -0.60597570       4.16134204
Hf       8.85432996       7.72999994      10.27309996       1.22476526       0.81693107      -1.86852896
Hf      10.13919998       2.05302002       1.96372005      -1.02147862      -6.27902460      -0.45117742
Hf       7.20306998       4.55326003      11.01580004      -3.74697262       1.71780934      -4.85833382
Hf      11.89596116      12.25961995       8.52326997      -6.41462018       1.28107761      -2.49423738
Hf       4.44926999       4.13679006       3.47495006      -1.87810315      -1.57983418      -0.81330689
Hf       3.58915004       6.33838001       8.42530997      -2.40791761      -2.78121451       0.88312382
Hf       1.12263000       3.73277996       0.98919200      -0.94129987       2.88356522       1.43289437
Hf       4.97891003      10.98729995       0.62682496      -1.67255091       2.01361403      -5.70500256
Hf      10.62100001       8.44502995       1.54657004      -1.75237141      -3.43466649       0.61901291
Hf       0.69856499       1.00165997       3.27179999      -0.86308040       2.97414732       3.02848669
Hf       1.90544002       6.28372005       3.08615002      -3.24087626      -5.21007618      -1.86828330
Hf       0.24938903       7.59605998       8.51767003      -1.05006358       1.24538228      -2.35292877
Hf       2.09653001      11.65479999       6.15305001       3.23720759      -1.19080806       4.91036008
Hf       6.72433004      10.26539995       3.90579002       3.35241812       5.73395957      -0.71172426
O        1.62463996       8.09463997       3.05664994       1.33762821       6.18634032      -1.59821834
O        4.91344998       7.59085996       6.95615998      -2.26491947      -2.08962570      -0.43421657
O        3.09074003       6.21246003       4.60832005       4.46148196       1.00787087      -0.29357778
O        0.40644706      12.00089712       1.84110004       2.63698903      -2.05630109       1.34522715
O        4.17153001       1.29820002       6.46668999       0.87481774      -1.23840260       0.75098549
O        7.92522005       4.10721001       0.29497898       2.29211848      -2.26091032       2.28407778
O        2.59131003       1.87300997       4.31457003      -6.91674688       0.02528595      -1.98600682
O        5.09838006       0.95092801       0.34546701       0.63757265      -2.16361268       0.41871044
O        9.74191001       7.60068004       5.51361996      -6.70616741      -2.95963364       1.58512412
O        5.65828998      10.07489997       8.73718002       0.78546453      -2.70764567      -0.59485805
O        7.95405996      12.00631408       3.74923002      -2.27477071      -3.30579852      -0.60669288
O        5.94994998       5.33972997       3.16702003       1.14228870      -1.01630606       0.09735490
O        3.85467002      10.04369999      10.53679998       1.88733035      -1.09919306       1.91225795
O       11.61699994       1.43076005       7.20397003       1.80478859      -1.51431524      -1.38427461
O        1.49610997       8.40195999       9.80319003      -1.26671788      -0.09791215      -0.59823455
O        0.51247094      11.50799998       9.92977006       4.86277317      -3.22276510       1.73670224
O       10.74910002      11.08499996       7.40707006       1.48909889       1.46465738      -0.60871049
O        0.33844298       7.46254999       6.31768002      -1.03573244       0.79521889       2.19335706
O        3.33645994      11.70600816       8.27878994       2.63939078      -0.93706677      -1.66361996
O        1.85989998      10.03049999       7.20106005      -0.69620529      -0.32151560       1.01399209
O        6.29322997       9.71754998      11.91039614      -0.52404983      -0.96592791      -0.41538211
O       10.65830005       7.76626001       9.28410002      -0.43046277      -0.64906801       0.87754208
O        4.16160999       7.32083999       9.98226999      -1.01766412      -1.51472926      -1.94978886
O        5.62999998       9.78210998       5.47297003      -2.94686743      -1.22280105       2.66683037
O        2.14502995       3.40851000      11.77389916       2.90809918      -3.00052043      -2.35285636
O        6.96789997       7.07115001       5.49063999      -1.83189761      -2.29324490       1.05313657
O        4.72909998       2.25373006       2.57735003       1.66445806       2.45867672       1.30876950
O        3.84513006       4.33097999       8.72424001       1.23449222       2.13945764      -1.88082639
O       10.73229995      10.23810001       4.82505999       1.04777445      -0.99380489      -0.09181470
O        1.57899997       6.28150004       8.48242002       3.26987877      -1.61141310      -0.23267665
O        8.96909004       5.77705999       3.42465003       0.38970818      -0.32189298      -0.70982589
O        6.71139003       2.58042006       7.45269999      -3.16770449       1.68341571       0.00574581
O        7.84478001       9.54652999       5.28871005       1.62216398      -3.28824684       0.22832974
O        0.72546598       2.96329001       2.92446997      -0.18907563      -2.50670332      -2.85719838
O        8.10070999       2.10556998       2.42977004      -0.48682096       1.17026490      -1.43954372
O        7.33205999       6.48805996       1.17969001       0.83481368       1.58132764       0.85153352
O       10.60250003       6.48851998       0.99687595      -1.01238976       1.43268012      -0.11505641
O       10.95870004       1.25961999       3.66297996       0.94504661      -0.86221950      -0.48259363
O        3.17293994       4.41120002       1.92499003      -1.02881347       1.43791961       2.95513263
O        4.67597006       1.53424997       9.77697999      -1.05122291       2.48801147      -1.00725752
O       10.26009998       0.81190196       9.54895996      -0.67293323       3.43032541       1.86273028
O       11.62280003       7.61607994       3.18046998      -3.04805152      -0.23159293      -2.92873256
O       10.26739995       3.78981005       2.10762995      -2.44705459       4.19347767       1.22133368
O        3.17120006      10.64879994       0.92922605      -3.43026921      -1.82744448       3.18475612
O        8.47594002       5.96901998      10.34730000       0.67435167      -3.25954724       0.01959704
O        8.98409002       1.21807995       6.41573004       1.77035783      -0.64528578       0.34063474
O        0.91105696       5.71714997       0.86917500      -0.21417651      -1.99634645       2.99723533
O        5.53479003       0.29203797       3.44848995       1.55148639      -4.39544548      -1.10868378
O        7.34770995       0.17390606       8.39334006      -3.09488493      -1.59602461      -0.64222898
O        6.17658996       7.91460000       3.24302998       0.00375201       1.88138833       1.05105244
O        0.23095797       5.37868000       3.80179997       1.03944872       1.23108280      -0.99036673
O        3.54688005      11.32059995       4.99578994       0.01278206       1.29641329      -1.39186325
O        7.98338001       3.07350999       9.74104994       1.66690219       1.30129881       3.98448121
O        4.47074997       3.72473999       5.42294999       0.61765837      -0.47737095      -0.09411149
O        5.04680998       4.08449997      11.58820001       2.25856019      -1.65735764      -1.13383177
O        9.58289000       1.12459995       0.06603964      -1.42803557      -0.38568596       1.87313109
O        6.60721996       7.13424999      11.24099999      -0.40417269       2.92763881      -0.28112090
O        9.19404999       8.52626997       0.09536950      -1.82729240      -0.09770551      -3.01466848
O       11.45560000       2.89002999       0.34060401      -0.53168975      -0.97294193      -1.88929486
O        7.64212001       8.15804005       8.68489005      -1.41526233       0.31700444      -0.52731069
O        0.58312794      11.87510112       5.14593996      -2.48212791       1.93426307      -3.13415630
O       12.02801113       9.40326001       0.95988900       5.94476837       2.86890830       0.68909894
O        8.92756005       9.03698006       2.45627000      -2.98454009      -1.84041072       1.65204032
O        6.22466004      10.50700005       1.83451996       2.06988634      -1.12757986       3.44369764
96
Lattice="12.25138987 0.0 0.0 0.0 12.25138987 0.0 0.0 0.0 12.25138987" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.76292019 stress="0.06019132390151028 0.008856587205045303 -0.006564001411248155 0.008856587205045303 0.03039930827706159 -0.005814446602864823 -0.006564001411248155 -0.005814446602864823 0.05358604320236004" free_energy=-2692.7629202 pbc="T T T" config_type=melt 
Hf       8.22121995       1.47188994       8.12342004      -3.96756572       0.63993141      -0.26911190
Hf      10.82889998       5.61712994       3.31569006       4.48137683       0.14782586      -1.15174809
Hf       4.72224003       2.60064002      11.15270005      -1.49807492      -2.31061763      -0.11799934
Hf       7.13887998       8.51536994       0.28092903       2.18504114      -1.44547675       2.54894915
Hf       1.32653002       9.54041004       1.89258001       0.71048845       2.37063713      -0.30322354
Hf      11.31169994       8.07145002       5.39073001       4.48872477      -1.94046464       2.90380707
Hf       4.66046999       7.52951995       5.21642006       1.03854816       1.85329875      -1.21868941
Hf      10.11960001      11.97714288       5.60573995       4.53991098      -2.23090736      -2.98531656
Hf       8.11603001       5.19191005       1.90273004      -1.88682779      -1.65892638       0.68497673
Hf       7.66552998       9.11650999       6.77108994      -5.34712083      -0.69723149       2.26889509
Hf       5.02643996       3.11259999       7.42460995       1.13882154      -2.62898214      -2.18522182
Hf      10.27730002       2.48134003      10.75149999       2.71516330       1.58147028       4.77110511
Hf       2.19165003      10.56080000       9.95461005     -10.31953557      -2.33313624      -4.19270330
Hf       8.51475994       7.69878001       4.39407994      -1.39659593      -0.68182139      -4.89148529
Hf       5.20930996      11.85869999       7.80502994      -8.65616108      -1.17530154      -5.74946858
Hf       5.79341004       8.92051997       9.62099000      -1.51222128      -0.88515825      -1.85901473
Hf       6.32380003       1.20707995       2.28379004       1.12173502      -1.53605731       1.00578274
Hf       4.06748006       0.78770005       4.55315995      -1.11688347       0.66161627       0.56107075
Hf       9.00303994       7.44274997       9.68433006       5.18074309      -0.24700680       5.77335943
Hf       9.83202999       2.14994998       2.33474994       3.48501282      -2.35710940      -1.03837669
Hf       7.80750999       4.31434005      10.66229995       0.77363168       1.48249160       0.18424569
Hf      11.54249995      11.76896787       9.03997004       7.01806555      -2.47227243      -0.43279712
Hf       4.38847003       3.80088001       3.82693002      -0.21398820       5.69692101      -3.87475478
Hf       3.60222998       6.57778004       8.08261005      -1.23842287      -0.71393573       0.57141130
Hf       0.98875896       3.31720997       0.59054701       0.20217014      -0.44836611      -0.70190372
Hf       4.54623999      10.54629999      12.19106905      -1.55236982       0.40956945       3.32785376
Hf      10.17649999       8.18678999       1.15646995       1.86423199       0.25643059       1.18673915
Hf       0.69083394       0.82590405       3.45503002      -0.38984432       0.55333848       1.74592875
Hf       1.86231001       6.27816005       3.36999998      -0.18914232      -4.63428930      -0.88154114
Hf       0.66915499       7.84546002       8.88448006      -1.31770379      -0.66305750       5.36954177
Hf       1.70101005      11.37919995       6.81263000      -3.04578729       0.58702547       1.89854305
Hf       6.27539001      10.27789997       3.31176006      -0.86759315      -1.51753417       1.71268645
O        2.32160003       8.06041997       3.08736005      -1.48565667       4.35863391      -2.74653982
O        3.30973000       7.90763999       6.62568996       1.43881049      -1.20398775      -0.22582132
O        3.18804001       6.03511000       4.64553004       4.23357069       0.05025216       2.45005612
O        1.04188000      11.55579994       2.51424003       0.19904439      -3.02876929      -0.13964329
O        4.72519004       1.13390999       6.38168001       3.03906684      -1.60193136       3.02145101
O        9.07456000       4.26542001      12.22695362      -2.64747505       0.35518204      -1.71160360
O        2.41042004       1.69676004       3.85309997      -0.59377369      -0.72581697      -1.55194665
O        5.34326004       1.34167997       0.51541401      -0.05103645      -0.13697366      -1.04393495
O        9.39209006       7.90069002       6.02718004      -0.51979708      -1.33935453       1.12167941
O        6.05395998       9.95493998       7.89039996       1.55616041      -1.62206684       2.44540536
O        7.51456995      11.81479383       2.62959997      -2.52449488       0.11103575       0.14256196
O        6.09449996       4.81810997       3.22451999       0.20333206      -1.00805670      -0.57800143
O        3.93051001      10.61120001      10.27820001      10.36063338       0.46624873       4.16082141
O        0.83152805       0.55351498       8.51533000      -0.33485522      -1.23038875      -2.35713947
O        1.98100000       8.67819005      10.35470001      -1.19539591       1.26878200      -1.07745576
O        0.60630695      11.37220183      10.66739996      -1.70184110       0.47793237       0.29121119
O       10.77780005      11.17899999       7.15368002      -1.61047257       0.68046035       1.25674042
O       12.13024286       8.07244005       7.28278002      -2.31458172      -0.90986794      -4.71037163
O        3.23281994      10.83839995       7.90563003       1.01972663       1.28012547       1.95761228
O        0.56256202      10.26329999       8.30193002       2.31678916      -1.22635531       0.29675093
O        6.46819001       9.85536999      11.26159996      -2.24829955       1.61647046       0.51288066
O       11.30089997       7.12623005      10.06400001      -1.48174226       1.46401739      -2.26490248
O        4.10855003       7.97119995       9.28399004       2.59722707      -0.01081852       0.57086260
O        5.59293994       9.97949005       5.64995999       1.56949609       0.36631345      -2.55848796
O        2.89801996       2.71759999      11.64256587       0.21205944       0.86687848       1.17682258
O        6.30590002       7.39093003       6.48715002       1.42109913       1.09113506      -0.97628079
O        5.49790003       2.18719996       3.99270003       2.10775939      -2.57856428      -4.11272309
O        4.60084995       4.66406994       8.36844000      -0.95722546       2.38672008      -0.30258480
O       11.79289998       9.73473999       5.10338996       0.20713246       2.42598500      -1.40162144
O        1.81199000       6.24066002       8.63886003       1.11830174       0.66089441      -0.51032358
O        8.61693004       5.65186998       3.79100000       1.05430605       2.89592982      -0.21872097
O        7.17306001       3.01389006       7.54966001      -0.94160115      -2.05133095      -0.33091269
O        8.16171005       9.64150998       5.00402996      -0.02859502       1.21390269      -2.28391045
O       12.16491968       1.92763001       1.51432998       1.99214863       1.20650028       1.77405541
O        7.98452003       2.20155001       2.09763005      -2.35411743       1.38093921       0.08618331
O        7.29035996       6.60221005       1.05283005      -0.03719123       1.16729038      -0.98934614
O       10.24270001       6.13992995       1.44652001      -1.64476444       0.63422363       0.70165568
O       10.22290005       0.71571799       3.67983003       1.34667815       0.47673537       0.25636257
O        3.12923995       4.71789998       2.37800997      -0.67953017      -1.02371403       0.98086080
O        4.88451006       1.84490997       8.89459003      -0.74398350       0.10177757       2.79447624
O       10.59639997       1.08310997       9.56396003      -2.88161349       1.15083138      -0.41506005
O       10.49150001       7.82268003       3.34959995      -2.40702216      -0.36220956       2.25453800
O       10.35170002       3.76828997       3.25956999      -1.21871727      -1.00346459      -0.51740562
O        2.66610997      10.44880000       0.72560804       2.29641226      -1.08652398      -1.19107546
O        8.30153994       5.75976001       9.39293001      -0.39690342      -3.35355830      -0.13835078
O        9.03368006       0.89758497       6.46243002      -1.51109150       1.88560855       1.12517809
O        0.36160198       5.04796002       2.53240994      -0.66398294      -0.30807119      -1.99266830
O        4.92784004      11.70256583       3.20425999       0.41835027       1.11058012      -0.43756492
O        6.69490995      12.20657478       8.59789003       8.78346647       3.92075583       2.62890527
O        5.69500002       8.14880002       3.50742995       1.17988657       0.65709607       2.56299384
O        0.30074406       6.38338001       4.64004999      -3.02002341       1.45797513       0.03304799
O        3.09893994      11.82900005       5.53234003      -1.95629154      -2.50230744       0.31463301
O        8.44646004       2.67942001       9.67832994       1.51593381       0.92003296       2.52490653
O        3.86110001       3.10457999       5.47581004       0.17108824       1.73374004       3.53502523
O        6.07009997       3.96153004      11.37810002      -0.58793577       0.02540797      -0.11881490
O        9.99672004       1.84853001       0.26835506      -0.19456778      -0.24147406      -1.60471459
O        6.80356005       7.42449001      10.45059997       0.98189328       1.92632647       1.01903801
O        9.30473997       8.58509003      11.78890002      -3.20337269      -1.35502668      -2.13366736
O        0.14599295       3.42771003      11.13530001      -2.06703464      -0.85956124       2.09591774
O        8.71680999       8.89762004       8.67439996      -2.25371663       2.44983601      -4.11881856
O        0.44854299       0.07164564       5.53074000      -1.96585600       1.55043009      -2.83838803
O       12.01987487       9.07778004       0.79505297      -0.20212699      -0.83379545       2.48382520
O        8.44043995       9.09201995       1.92137004      -0.97272658      -1.45334092      -0.44018954
O        5.31578998       9.36914002       1.46100005       1.83121316       1.60143987      -3.19900844
96
Lattice="12.24808911 0.0 0.0 0.0 12.24808911 0.0 0.0 0.0 12.24808911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.08907302 stress="0.06050972615091102 0.006257256135090896 -0.009828411983778212 0.006257256135090896 0.03515862304985645 -0.005444477679149018 -0.009828411983778212 -0.005444477679149018 0.03789026606797432" free_energy=-2692.09079537 pbc="T T T" config_type=melt 
Hf       8.31712995       1.46968998       8.04378003      -1.65759453      -3.45927233       0.98336959
Hf      10.82750001       5.61986005       3.30831004      -0.03395570       0.08135505      -1.96226639
Hf       4.72874996       2.36629003      11.15119998       0.44727971       3.88360710       1.66972831
Hf       7.22821995       8.20658996       0.23535205      -1.78468852      -1.74830470       0.70566125
Hf       1.37275003       9.58056994       1.96585995       0.73617002      -5.15167727      -0.17007568
Hf      11.45059998       7.95289003       5.41330999      -0.29789111       0.25086388      -0.66792342
Hf       4.72507002       7.67812999       5.17334996       4.29012617      -0.72990694      -4.67030376
Hf      10.04829997      12.20446583       5.71213997       0.44844076      -2.64227648      -2.34295145
Hf       8.01095001       5.13058000       1.86901994      -0.93552647      -2.31569332       0.34501345
Hf       7.87613003       9.34024994       6.57178999       0.77135405       0.11600873       2.28866454
Hf       5.21316997       3.16282001       7.52208995       3.76694052      -0.94994360       3.56467694
Hf      10.33889997       2.51025995      10.90859999      -3.20672607      -3.27340161       3.09647026
Hf       2.09369999      10.59839999      10.11740002      -1.81200632       2.51954181      -0.64255832
Hf       8.36318999       7.88916003       4.10756999      -1.66015818       0.62489249      -0.84589536
Hf       4.80102005      12.16145041       8.09412997       5.62408962      -2.57488678      -0.63581336
Hf       5.79543004       8.93506001       9.63626997       2.83132049       1.38596531      -2.46468071
Hf       6.44747997       1.24704997       1.96577997       1.20917912       5.64955922       5.10497891
Hf       4.12425005       0.62227201       4.62155003      -0.57608188       2.40025654      -0.44381145
Hf       9.23094996       7.56557997       9.74181004      -2.04945649      -4.07318401       1.35985176
Hf       9.78471999       2.17950998       2.30301995       2.73717079       0.32018869      -0.37561114
Hf       7.73017996       4.20312003      10.57610002      -0.42113493       0.38458120       1.46270096
Hf      11.60399995      11.80092509       8.99417002       0.35683506       0.29491128       2.75344087
Hf       4.38803997       4.15284003       3.67324002       1.47185347      -1.37617260      -2.44633076
Hf       3.67062995       6.59397005       8.04942996      -0.80602538      -1.60819341      -0.38973678
Hf       1.24478003       3.09924998       0.74000003      -3.29638621       2.80369203       4.71788812
Hf       4.56690004      10.67680001       0.05808595       2.11689258      -1.12463998      -0.01208287
Hf      10.09209999       8.12999997       1.28545006       4.15422463      -0.57125184       7.90275641
Hf       0.53756398       0.72103802       3.36107995      -0.78217077       1.76301165       2.49903380
Hf       1.86758997       6.06161996       3.39293000      -0.84436532      -4.79183285       0.63911059
Hf       0.52767597       7.93693995       8.89905001       4.02173517      -0.87816428      -1.90132969
Hf       1.34666001      11.43669999       7.00259999       2.33242419       0.16599650       0.04056407
Hf       6.28390000      10.17490002       3.14608998      -0.58577899      -1.19332681       0.41477613
O        2.34100997       7.54684003       2.56708998       0.17330449       4.79751344      -1.53250047
O        3.35338999       7.65406005       6.39118003      -2.57640310       0.34586630       3.85848935
O        3.86746005       5.78672006       4.70494996      -0.94499490       0.08796377      -1.09038237
O        0.85385496      11.15660004       2.68681995      -0.75745909       2.99314028       0.78685480
O        5.81368998       0.44505404       6.37592002      -4.74341047      -0.05398924       0.66974156
O        8.76215998       4.37461006      12.21624396      -0.51939712       0.03397591      -0.57262086
O        2.38335003       1.49739001       3.41150999      -1.23075848      -2.15836968       1.56519612
O        5.63065000       1.39500995       0.43209299      -3.36650959       0.58766176      -6.86863991
O        8.98589999       7.62702998       5.90564998       0.62875547       3.76372917       1.83417019
O        6.25249002      10.14769995       7.81937006      -1.58424277      -2.68199200       1.94408352
O        6.88953996      11.73760002       1.61888995      -0.18789578      -3.00457246       2.21334657
O        5.78942995       4.47945003       2.47712997       0.96227739       0.70453427       1.28829552
O        4.41549002      11.16329999      10.38020004      -1.42125798      -0.74790193       2.21243441
O        1.26305002       0.48013697       8.59120997      -2.86975258      -1.99039220      -2.04278164
O        1.95579006       8.89897003      10.52720001       0.05223302      -3.18532414      -0.16889744
O        0.05267058      11.15550004      10.72269997       1.12981583       0.33488808      -0.71743072
O       10.29340003      11.33810006       7.63187006       0.61947031      -0.52834929      -2.58776236
O       11.95441815       7.43867997       7.21182001       0.89903764       0.75995159      -1.36974389
O        3.05082997      11.01010003       8.20529999       0.72184364       0.31842098      -0.51456586
O        0.82046201       9.91433000       8.59786999      -1.01979224       2.08001858      -2.74493751
O        6.28261995       9.76096005      11.42700000      -2.27999266       0.15169824       0.34652977
O       11.09659995       7.49687995       9.35717999      -2.75853975      -0.51343128       3.55836631
O        4.62203995       7.45691995       9.48339997      -0.53157622       1.11045218      -0.19916084
O        6.53655003       9.52187000       5.25253006      -0.54018545       1.97112598      -4.59441134
O        2.99284997       2.72827998      12.16137215       0.17291063      -0.88162996      -1.55536110
O        6.23369998       7.40548006       6.10569998       0.66884868      -1.39120921       2.97135017
O        4.83234001       2.04995006       2.98745003       1.64105375      -2.60618637       2.03537768
O        4.29083999       4.64225004       8.18890005      -0.18175468       1.48198421      -0.48267336
O        0.39859299       9.25855004       4.95575004       0.60481058       1.21193876       0.63751927
O        1.88766006       6.41930997       8.63076995      -0.25173895       1.12906678       0.64399672
O        8.70154994       6.15196995       4.15042006       0.13828619      -5.30742543      -3.39293088
O        7.37959997       3.00367997       7.52231005      -2.80381115       0.58219045       1.27798892
O        9.20671001      10.40750005       5.09638995      -1.31029015      -0.28742819       1.56048470
O       12.17746834       2.32548001       2.21960998       1.51578929      -2.31576969      -1.37261617
O        8.03106003       3.07106994       2.10093996      -2.10938430      -3.43620095       0.14077747
O        6.92839996       6.27000001       0.86623802       0.45055515       2.99066092      -1.70578316
O        9.90491000       6.19686006       1.63371994      -0.59781974       0.55574224      -0.93005487
O       10.32760001       0.69920605       3.50018995      -0.40940899       0.42723226      -0.75152497
O        2.84557000       4.41804999       2.46482003      -0.35897892       0.33246513       0.63670820
O        4.64941002       1.63642995       9.29916005      -0.11293121       0.49509138      -1.33847161
O       10.14279998       0.73259704       9.30731005       0.56003988       4.09213775       1.87169649
O       10.40369996       7.95318998       3.51983000      -1.34322352      -0.06784619       0.01831208
O       10.03459999       3.91912004       3.20992996      -0.04050327      -1.36336776      -0.04564073
O        2.58715994      10.24410001       0.50924799       3.00159114       1.05665567      -0.89533902
O        8.65038000       5.41276997       9.48104001       1.06194113       2.52613975      -0.02684576
O        8.82876999       1.34577006       5.85939997      -0.54368453       0.05549815       3.37865300
O        0.31294603       4.92049000       2.38107996       0.59067404       0.93609340      -0.89807885
O        4.64523000      11.37540002       3.53487997       1.76675027      -1.22651392      -0.46571497
O        7.02830995      12.13074911       8.69907999       0.30060939       4.54831800      -0.79743687
O        5.97991002       7.56153002       3.46573999       0.82999618       2.61884008       0.46534889
O        0.05063581       6.39330005       4.27918997       1.63106607       1.38380487       3.41472594
O        2.69786001      11.98731015       5.76120998       0.55586706       0.72303635      -0.32827136
O        8.42980000       2.33925997      10.22890000      -0.12333017       1.87349122      -1.60093341
O        4.66292003       2.84044002       5.89035003      -2.31045493      -0.34516502      -5.05307207
O        5.76977005       4.22828006      11.04239996      -1.30912597      -4.20692818      -0.57998265
O        9.66011001       1.67856999       0.27638095       1.43600167       0.29172926      -0.50260653
O        7.11758995       7.68186995      10.37639994       0.39515138       0.35390237       1.33877659
O        9.31918997       8.13269002      11.93920002      -3.01914797       0.37688211      -6.46417769
O       11.69274715       3.29283997      12.06480001       3.64991258       0.13227662      -1.01749835
O        8.57473004       8.64435994       8.47535003      -0.69283328       1.86894095      -2.07667278
O       11.89166506       0.58852803       5.46800996       3.31078226      -1.06602614      -0.19286264
O       12.06180511       8.55623004       1.60854999      -0.55608495       1.02332585      -1.66777016
O        8.16766995       8.59244004       1.99011006       2.01569448       0.92685305       0.17340519
O        5.87183999       9.29746002       1.50210001      -2.64448425       1.14847843      -1.27378909
96
Lattice="12.22972796 0.0 0.0 0.0 12.22972796 0.0 0.0 0.0 12.22972796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.08053557 stress="0.039261107735170366 0.009758270397300758 -0.009885463296856517 0.009758270397300758 0.04251128433392754 -0.005032898954656873 -0.009885463296856517 -0.005032898954656873 0.02311037170266016" free_energy=-2688.08053557 pbc="T T T" config_type=melt 
Hf       8.29498005       1.59755004       8.86025996      -0.63213904       3.68413673      -0.37733219
Hf      11.29520002       5.74224997       2.55913001       1.10186993      -5.12669912       7.58184787
Hf       3.62718994       2.54853002      11.00830002      -0.04522143       0.12927973       2.46214226
Hf       7.20613997       7.83859999       0.70318698       0.52351466      -2.16291884       4.78729094
Hf       1.78360004       9.68885999       1.38591998      -0.27588761      -4.82011273      -0.30142226
Hf      11.66724596       8.18874003       5.02991002       1.27647884       2.66619449       2.82028395
Hf       5.55990999       6.89238997       4.18676005       1.31283130       2.56788533       1.09559410
Hf      10.09749996       0.47748197       5.95588999      -0.99553494       0.09516434       0.21437692
Hf       8.51627000       4.62339998       1.84809999      -0.19446263      -1.96722860       0.56051933
Hf       8.35394996      10.11520005       6.60914996       0.83960041      -0.73865824       0.44584596
Hf       4.61251002       2.95465996       7.13287999       2.94336106       4.94999744       4.62632925
Hf       9.82379999       2.77855995      11.65379999       2.63688246       0.69658797       1.29542317
Hf       1.89682004      11.02480001      10.25190003      -3.76348540       0.88692577      -1.63274126
Hf       8.55961999       7.57107004       4.32140996       2.07180161      -2.92627576      -3.75297853
Hf       5.03279000       0.02952207       7.99701997       0.70201026      -2.38191479       1.92313199
Hf       6.14303002       9.04575999       9.25704004      -0.55115240       3.17848409       0.43968884
Hf       6.11166994       1.45077997       2.21916999       3.21276024       1.96669661       1.97232410
Hf       4.02614006      12.20946624       4.34760995       0.61634535       3.44996856       2.22140828
Hf       8.70097999       7.78230997      10.01909994       3.19786920      -3.68788463      -5.11302890
Hf      10.46429995       1.76392999       2.63965996       5.69551436       7.33437854      -3.99156310
Hf       6.55041999       4.39419005       9.89239006       4.08331968       0.37243374       0.19842689
Hf      11.34450001      11.90133298       9.08197001       1.27792344       0.06440468      -0.34903275
Hf       4.46370004       3.66683995       4.15883994       0.40420439       1.12818438      -9.01976021
Hf       3.54806006       6.60654001       7.70360006       3.08863004       1.84853958      -0.64964263
Hf       1.22618004       3.03881003       1.75657001       0.76248948      -0.92650888      -3.07760883
Hf       4.70771001      11.25900003      11.68805496       4.27688533       3.28527432       5.15822076
Hf      10.60130006       8.43535005       1.25351997      -3.87106955      -2.25031978       0.23437161
Hf       0.84095303      12.14086101       4.22645995       0.57059693      -1.24909647      -2.33294959
Hf       2.05416002       5.92510006       3.36261996       3.15388564       5.17594821       1.06770730
Hf       0.42073395       8.14733996       8.89045003      -5.33640804      -1.25538180      -1.06821862
Hf       1.32077002      10.91539995       7.04174002       0.29649326       1.37603870      -0.92737636
Hf       5.85901000      10.00229997       3.06272000       6.31038537      -1.14115974      -0.56619414
O        2.05219996       7.63152000       2.19746002       0.54684857       0.41801523       1.16664109
O        4.21076003       7.29215997       5.93392002       0.26600055      -0.55006529       1.06055763
O        4.07246003       5.89854003       3.90301996      -4.17596238      -4.35233675      -0.67379025
O        1.29928997      11.08399996       2.47063998      -0.78085445      -0.65765226       0.87684650
O        4.91227997       1.25679998       6.53367004      -0.32635003      -4.58194588      -1.82748497
O        9.43948997       4.51055004       0.03120097      -0.51010495      -2.01092506       0.59482620
O        3.06632997       0.70004504       2.92787001       0.19366127      -1.59503854       1.10174984
O        5.50278004       0.85314802       0.26308799      -1.15295310      -0.68457822       0.19396646
O        9.66570997       8.48227001       5.56632998      -1.39726846       1.54967663       2.77268399
O        6.35905997      10.50989996       7.34653003      -0.13967822       1.04831764      -0.69338271
O        6.88888994      12.12324396       3.36800006      -3.26523229      -0.50827461      -3.02196451
O        5.62148997       4.21605000       2.33479999      -1.79033512      -2.11067746       3.53572167
O        2.71488000       0.84235394      10.90340002       0.55358132      -1.93259508       0.70983607
O        1.21144004       0.08933621       8.62384000      -2.75607552      -0.30956096       1.05092711
O        1.50932001       8.99441996      10.23850004       1.54902992       2.44285293       0.38269069
O       12.07185000      11.27439995      10.70279995       1.82566451       0.32343698       0.37405541
O        9.96587005      11.22970005       7.41372004      -0.91886014       0.26413849       2.62900260
O       11.57699998       7.66580005       6.89512001       2.64101904       1.28340324      -0.34354890
O        3.01844998      10.95520001       7.83785006       2.26284118      -0.66602731       1.45023356
O        0.03638735      10.16830006       8.40370000       0.49413871      -1.24913098      -1.41298733
O        5.31259003      10.72129998       9.98872998      -0.97955574       0.46301620      -0.32644367
O       10.69319998       7.94149003       9.59117002       1.00440048       0.01772555      -0.26811301
O        4.91490998       7.80872998       9.03215001      -4.06067645      -4.18224022      -2.60427725
O        7.26818994       8.87692994       3.97110995      -3.19628357       2.16866517       1.66472289
O        2.86568001       3.40011997       0.56599401      -1.09604756      -2.48170321      -1.90924551
O        7.26796002       6.27297003       5.01979005      -1.62789843       0.69724603      -0.84983431
O        5.25076998       1.79047999       4.25713002      -1.83745421      -2.08265510      -3.69260174
O        3.73329005       4.70617995       7.83642994       0.43304640      -1.28963993      -0.74692200
O        1.16107998       9.69526996       4.83672997      -3.04261312       1.55932608       2.14709284
O        1.78708000       6.78084996       8.31163999      -0.97769369       1.22805489       0.14800243
O        9.42375006       5.72890000       3.26284005      -0.58763834       1.10026050       2.49596334
O        6.42036002       3.18648999       8.44378000      -1.08153522       0.12794541      -1.43616793
O        9.20088002      11.09239995       5.19799002      -1.19744372       0.79896808      -0.03074737
O        0.19430898       1.18180998       2.67175003       0.22742236       1.10647600       2.01478696
O        7.72548002       2.74380000       2.20785003      -0.50047214      -1.82446433      -0.68301793
O        7.65925005       6.03449999       0.96004698      -2.65643749       0.40099944      -2.13387604
O       10.53139995       6.44153995       1.22691994      -0.93055637       5.44143215      -7.09979633
O        9.76400996       1.14430996       4.05617003      -3.12957792      -3.72993104       8.59985536
O        2.45425997       3.43920998       3.46017002       0.73618579       0.94574751       1.30096101
O        4.08995001       1.54828001       8.95764003       1.15712505       1.10377494      -0.44570435
O        9.89217995       1.05849005       9.78762996       1.69015394      -0.78920350       1.15671269
O       10.41589995       8.47555002       3.32528003       3.75949990      -0.26660289      -1.75052521
O       10.46179995       3.85198996       2.38093003       1.52270084      -1.12920212       1.21996916
O        3.01843004      10.70430005      12.12226693      -4.11505029      -1.82287334       0.11306375
O        8.36325006       5.90397003       9.52830995      -2.77561029       0.21946425       1.12837617
O        9.28945994       1.86392000       7.19962006      -0.02376466      -1.45811340      -0.84881168
O        0.99687900       4.94795006       2.27150002      -3.16832871      -1.20202269      -2.95305134
O        4.79560996      10.34969994       4.45474995      -4.07196015       1.79961691       1.84505783
O        6.83752998       0.46186204       8.80538004      -1.44810656      -1.00044446      -0.36220884
O        5.43925003       7.66257005       2.28568002       1.96497192       1.39755456       1.26362726
O        0.33577904       6.64423998       4.28981996       0.65558560      -2.26452784      -1.72577125
O        2.13019994      12.22916136       5.64439001       3.62623645       0.47251770      -2.61472221
O        8.06294004       3.07350002      10.53250001      -0.74276980      -1.01687712      -1.27165995
O        5.59659000       3.72118005       5.57912998      -0.23605367       1.05368476       4.57476032
O        4.81568004       4.23625999      10.69710004       0.27955882      -1.56383061      -0.33661549
O       10.05280006       1.58230996       0.93680205      -4.15742724      -2.50094296      -6.22303448
O        6.66259999       8.00489004      11.10869997       0.03960776       1.76732235      -3.68957936
O        9.17593994       8.25124006      11.71190391       0.66121059       1.83552177       6.63605020
O       11.89899992       3.01774004       0.36433399       2.03432503       0.17213493       0.21554385
O        7.81892003       8.96644996       8.40652006       3.70264088      -1.73740882       0.74300703
O       12.13563781       0.31558495       6.23392001      -2.04114718      -1.11736958      -2.01614639
O        0.19487497       8.66372995       0.68032203       0.07171294       2.36895230       0.92942249
O        8.52805004       7.76976998       2.26505006      -0.68957644       3.06405160      -3.02527715
O        5.41383995      10.12330004       1.26251995      -1.00410843       1.80619753      -5.02448910
96
Lattice="12.20185786 0.0 0.0 0.0 12.20185786 0.0 0.0 0.0 12.20185786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.88685097 stress="0.043781473926997404 -0.0046871497452323834 0.003791692576918671 -0.0046871497452323834 0.01562734960362742 0.016843977967001426 0.003791692576918671 0.016843977967001426 0.055270639572673017" free_energy=-2684.88697936 pbc="T T T" config_type=melt 
Hf       8.53004002       1.17623994       8.11990995      -1.85178612       1.48495530      -0.85370378
Hf      11.63168688       5.73207994       2.49413003       2.72146369       1.43751351       1.45632919
Hf       4.16943999       2.19615004      11.26879997      -0.34831044      -0.29296216       1.44113452
Hf       6.95880995       8.46738994       0.88584304       0.57082503      -1.21254812       3.66920670
Hf       1.61669004       9.36673996       1.97187001       2.44913659       4.06139651      -1.64217711
Hf       0.09223665       8.66809001       5.09269003       2.88265381       2.40620289       1.54337715
Hf       5.00099001       7.88079002       4.23687002       3.70233249      -4.67415851       3.61997251
Hf       9.92969000       0.00243696       5.04814995       1.56406541       1.98768308       4.01710755
Hf       7.52860999       5.28440000       2.69763005      -0.84084672      -0.94178861      -1.83555771
Hf       7.99749005       9.77560005       7.20070996      -1.82246549       0.21339676      -4.66909315
Hf       4.98028004       3.06631004       7.52152999      -1.10427859       4.88746580      -0.64290645
Hf       9.64969994       1.11225999      11.61882185       1.10810387       2.06085944      -1.26962587
Hf       1.46828994      10.69590005      11.23699998      -0.85926389      -0.80328257      -0.44636944
Hf       8.80604995       7.61941000       4.48120002      -0.99844734       3.34462432       1.10416243
Hf       4.66555996       0.10728801       8.09806997      -2.61959571      -0.57175607       0.23680383
Hf       6.32245000       8.33900004       9.33382996      -7.42202023       0.61294484      -1.01651370
Hf       6.58602001       1.96663005       2.04916000      -2.08836357      -1.54599783       0.66021168
Hf       3.82844004       0.24179494       4.24890996       0.07282254      -3.15837190      -1.95048444
Hf       9.22889996       7.22410995      10.11200003       5.42834345       9.07303585      -1.42687087
Hf       9.75943003       2.77038997       2.11262003      -3.58302760      -0.90362846      -0.47601605
Hf       7.38594001       4.10794995      10.25560003      -0.68809229      -3.14899028       1.88025490
Hf      11.11079994      11.22760003       8.93344003       2.10299973       0.99743416      -1.45585991
Hf       4.42636999       3.56515994       4.08875996       0.01994732       6.42323570       2.17812815
Hf       3.74037996       6.31313998       7.28481004      -3.44459977       2.60700106      -0.81316651
Hf       0.76415196       3.06132998       0.91425800      -0.31792535       2.41633019      -5.14057889
Hf       4.71345994      11.07720005       0.42034302      -2.20430621       1.99046416      -0.65837240
Hf      10.42089994       8.49865001       1.29197005       4.99737800       1.82510458      -3.05737199
Hf       0.48268195       0.54183899       3.27091995      -0.57432710      -5.40156760       7.03370797
Hf       2.50858996       5.85641004       2.97828999      -0.08097437      -1.62518839       4.46446842
Hf       0.41035104       7.74910001       8.34674005       4.35094136      -0.42661038       0.87543487
Hf       1.42472004      11.44390005       6.12927995      -2.24196594       0.38266673       4.32042499
Hf       6.27712998      10.92919994       3.91480003       1.57743806      -3.69450871      -2.92189399
O        2.52696999       7.75006005       2.72282994      -1.09179412       1.49058930      -0.88312057
O        4.00364005       7.84655002       5.80279996      -0.75473921      -1.63668480       1.94575900
O        4.63829003       5.97768004       3.71254996      -1.96116316      -0.86006711      -2.90809985
O        1.89110994      11.38079997       2.88367995      -1.63995672      -2.19140378      -1.73268103
O        3.90058999       1.75946996       6.61528995       2.38279281      -1.89651749       0.30011275
O        9.06495995       4.34405004       1.34779001      -1.72763182       1.69818118      -1.47810629
O        4.54406997      11.13678783       2.63339996      -1.00698705       6.92795594      -0.43276452
O        5.07647998       1.07225998       0.40974705       0.95204218       0.40740685      -0.08122440
O        8.70311995       8.19251003       6.36592998       2.61651606      -1.53914805      -2.60255088
O        6.02942995       9.80024000       7.95505004       1.15812796      -0.08969785       1.63731252
O        6.55489002       0.85821206       3.66987994       0.37232889      -0.84686626      -1.77542410
O        5.62040000       3.68678000       2.37782997      -0.46394060       0.41626424       0.28121920
O        2.78253997      12.05240792      11.68519996       0.13245337       0.42770677      -0.76844137
O       11.84174382       0.14806003       7.59837997       0.63829573      -1.88923846       2.20404436
O        0.99206498       9.13383004       9.73964997      -0.31605889       1.80408677      -0.61442446
O       11.96422680      11.58839994      10.85400001      -0.79174344       0.52159824      -1.25528688
O        9.45969005      10.45799994       8.11606002       1.15626294       0.57168634       1.06084218
O        0.39276499       7.39197005       6.37404995      -1.03619716      -0.67625846       1.71696362
O        2.94049998      11.53449994       7.93493003      -1.18028124      -0.34251316      -2.04051825
O       12.05719995      10.10899996       6.45905004      -1.51018944      -0.76388340      -0.17824598
O        5.11504005      11.11349997      10.72550005       0.54157105      -0.64734382       1.07151292
O       10.96749998       7.36561001       9.28267001      -2.06829476      -1.67219058       0.12423499
O        4.98682000       7.05822996       8.44167001       3.18997187       1.70498346       2.18009301
O        6.97830999       8.91837000       4.77725004      -0.36434157       0.16302616      -2.20274026
O        2.36811998       2.57305994      12.14469203       1.19502679       0.57380613      -0.38952718
O        7.50586000       6.28912001       4.51374006      -0.17578608      -1.86708453      -2.48016275
O        4.08222001       1.83211006       3.38157005      -0.52805750      -0.40339406      -1.14150242
O        3.70384003       4.55886997       7.92479004       2.49232545      -4.18216448      -0.39928660
O        1.88207996       9.81386996       5.23847001      -0.54467824       0.01440341      -1.71308602
O        2.04593004       6.58950999       8.48796996      -0.85983940       1.62355714      -1.31990180
O        9.94421997       6.03199002       3.15183006      -4.75562648       2.38409126       2.44554873
O        6.87587002       4.05129001       8.47451998      -1.33347662      -2.33329260      -1.15074935
O        8.50686003      10.98350003       5.51021002      -1.25093295      -0.34648780       0.26042693
O        0.22990399       1.82589004       2.09558001      -0.29708076       0.92439877      -0.25279136
O        7.79141995       3.19022003       2.80291000       3.02813616       0.02783072       2.72099798
O        6.52098997       6.57783000       1.40467995       1.98961710       0.11774350       2.40497827
O       11.62040004       6.98391003       0.96939197      -0.91650950       0.88075996       0.75541177
O       10.28679994       0.39790600       3.30598003       0.46414295       0.98485007      -3.65532533
O        2.85073006       4.67809005       4.91246004       0.71598702      -0.99180361      -3.50286958
O        4.30671004       1.97041994       9.24604003       0.78915015      -1.06553533       0.86448542
O        9.64927996       0.37314404       9.31781002       1.17616458      -0.22852852       3.46525035
O       10.84780000       8.80760995       3.74925998      -0.48562293      -0.70841434      -0.91931192
O       11.11441792       3.94247994       2.37843994       4.23483451      -1.49790853       0.61299441
O        2.90284004       9.80606004       0.36817898      -1.60314203      -1.42215586       2.50833348
O        8.42495005       5.69420001      10.15750003      -1.05442572      -2.78995858       0.66289045
O        9.57500005       1.44694999       6.52901000      -2.20218194      -1.05629433       0.15731231
O        1.11429001       4.87010996       1.49598999       2.61960733       0.38304029       0.88211923
O        5.24769999      11.41010005       5.32052995      -2.49034530       1.81087560       2.93308246
O        6.53985001       0.52118003       8.39737995       3.88128757       1.41843647      -1.41267527
O        4.71140003       9.43875996       3.55418998      -0.63328642       1.56319872      -0.77428049
O        0.80772699       6.03025003       4.03197996      -0.50568146       1.01409778      -2.95964887
O        1.98984994       0.66338597       4.82529998       0.27827509      -0.22918273       0.02203905
O        8.76476996       2.49948006      10.54489998      -1.29925754      -0.22568722      -0.26011624
O        5.55846996       4.11744995       5.48517999       0.16961117      -2.63025321       2.77387152
O        5.89421994       4.01441002      11.48259995      -1.10770808      -2.45118376      -1.19585670
O        8.72444002       1.23882998       1.21612000      -0.81188468      -0.37811168      -2.93080661
O        6.25988998       7.91968003      11.45090001       0.90547155       1.32560108      -4.41522043
O       10.30180005       8.92616003      11.51379583      -3.43696379      -2.39036377       1.00263443
O       11.10700004       2.24183002      12.12616010      -0.50538812       0.00717940       0.93210375
O        7.96426000       8.26938003       8.50681000       2.83432710      -3.39998172       4.87480496
O       11.83005090       0.70698602       5.14690996       1.54792556      -2.32867357      -1.03135118
O       12.13462733       9.96910005       0.84812503       2.70924355      -1.53459343       2.32022398
O        8.69826996       8.35145997       1.99527000      -2.32810638      -0.46655051       0.38139706
O        6.46993996      10.21470002       1.73704001       0.40995002      -1.01889343      -2.86906473
96
Lattice="12.19819242 0.0 0.0 0.0 12.19819242 0.0 0.0 0.0 12.19819242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.21416905 stress="0.051795118292616155 0.01177640459550513 0.00646600577957953 0.01177640459550513 0.042198794609948166 0.01456446460837035 0.00646600577957953 0.01456446460837035 0.06536265077798345" free_energy=-2689.21416905 pbc="T T T" config_type=melt 
Hf       8.75093994       1.14632001       8.28252996       0.58964434      -0.37740888      -2.33766514
Hf      11.52640003       5.78100004       2.37076005       0.39215644       0.96990095       2.75717673
Hf       4.06765999       2.28265995      11.35019994      -0.01317082      -4.30237619      -0.26395750
Hf       6.88239996       8.47385995       0.91564304       3.69123816       1.38027701       0.51337975
Hf       1.73014001       9.48169998       2.16816003       6.70911490       0.90044522       2.00071044
Hf       0.25331303       8.55556003       5.20675001      -2.78677581      -3.95798648      -3.35374212
Hf       4.77850002       7.98971003       4.37537001       1.18391291      -1.97419102      -0.44549493
Hf       9.89387995       0.06706176       4.88933999      -3.04261372       3.18670185       1.14260496
Hf       7.45606998       5.22312998       2.63795999       2.85540269       0.97746415       1.68549029
Hf       7.98573001       9.60954997       7.01372997       4.15279905       2.04449695      -1.86626545
Hf       5.07902005       3.21781997       7.59322999      -3.76860551      -5.14364903       5.00663210
Hf       9.66125005       1.22632002      11.31760003      -0.73888970      -0.51263660       4.08859256
Hf       1.42446002      10.75510003      11.28750001       1.49568217       1.49513265      -0.36080448
Hf       8.62266997       7.60970999       4.33577004      -1.12634657       2.54389894       2.12424729
Hf       4.65518995      12.09688546       7.99268005      -1.42422386       2.76266694      -0.86246002
Hf       6.14572002       8.49283997       9.24816998      -2.57976048      -1.14985475       2.13751474
Hf       6.51007002       1.75905998       2.18383995       0.11530900      -1.54411335       2.02152261
Hf       3.77415001       0.21056398       4.18470006       3.95431153      -0.23545892      -3.47580577
Hf       9.38778000       7.32090998      10.17320002       0.80656407      -3.20618054      -2.41472215
Hf       9.68949997       2.63629006       2.04530996      -1.15861417      -0.37491953       1.96409135
Hf       7.42830006       3.84039998      10.24129996      -2.82900297      -0.28637059      -1.58275630
Hf      11.15100005      11.27690003       9.02244999       1.03118910      -2.50680825       0.09044494
Hf       4.74172003       3.81606995       4.20008003      -1.33591674       2.50064987       0.37258858
Hf       3.75460997       6.09247003       7.47403999       1.87239370       2.72334762       0.28912513
Hf       0.70074700       3.23633000       0.56772498       0.28033790      -1.03469670       4.43728621
Hf       4.80848000      11.18640005       0.35095798      -4.10481378       3.82220861      -0.87702964
Hf      10.52700005       8.52583998       1.16944998       2.50469019       1.72142007       5.01712593
Hf       0.41050797       0.66720295       3.36241003      -2.65795509       4.44721150       1.37746087
Hf       2.38068999       5.67975004       3.26939003      -2.13761724       1.17663746      -2.72055580
Hf       0.62661102       7.70024998       8.26678002      -3.24943550       4.13958027      -1.81926609
Hf       1.37924998      11.39560003       6.12520998      -3.33770133      -0.80399101       0.92776524
Hf       6.31725003      10.95190005       3.99981999      -1.53538420      -1.45747566       2.29665734
O        2.70973001       7.71346001       2.63598998      -0.57946531       0.85370557       0.40522594
O        4.42142001       7.61750000       6.25579004      -0.67170829       0.05718502      -1.84735534
O        4.30085003       5.92774003       3.57442998       0.74721565       0.22210429       0.92502502
O        1.34533998      11.67370442       2.54719995       2.86980878      -6.15406452      -2.23116855
O        3.98109003       1.43883998       7.07047999       2.25733587       1.64913915       0.79119574
O        8.68100002       4.60184006       1.17873000       0.08150680      -1.63907946       1.33199271
O        4.25313997       0.10565098       2.21136005      -0.28879181      -3.33966552       2.15828761
O        5.55306999       1.05454996       0.63038197       0.19827410       0.64260892      -2.33077435
O        9.06862003       8.07027995       6.49410003      -2.35824577       0.50354206      -2.58889758
O        6.43467995      10.21540003       8.23458997      -1.75629363      -1.44266189      -0.26613999
O        7.30621994       0.12855602       3.34838003      -0.06131995       2.56404437      -2.47782217
O        6.11311998       3.91541996       2.75061005      -0.22531321      -0.63388730      -1.62450576
O        2.37561005       0.14541795      11.66011344      -0.11045079      -0.91379233      -0.74362885
O        0.32197202      12.13113932       8.19751002      -0.22289708       0.36058410      -1.78406852
O        1.28338000       9.49427998       9.46962999      -1.82824686      -0.16741386       0.35201032
O       11.85294137      11.69136240      10.87269999      -1.06464963      -0.69002506      -0.11942006
O        9.40579002      10.69229995       7.69364002       1.13400219       0.91413951       2.00916742
O       12.12142053       7.07100000       6.34191001       2.17253878       0.59518955       3.18980411
O        2.93088994      11.34249996       7.17227000       1.51636286      -0.57551143       0.81362085
O       11.92673946       9.81415000       6.40544003       0.60176822       3.64823522       3.80380185
O        4.57699002      11.32079998      10.59670003       1.42493114      -0.74123541       0.23785958
O       11.33569995       6.93338999       9.07089999      -4.20220969       0.61406746       3.58399657
O        5.11985997       6.67720002       8.74445001       1.02142782       2.06152170       0.66022907
O        6.59110005       9.01588004       4.36378001       1.03420824       0.68104761       0.64054628
O        2.45921000       2.82121002       0.19188903       1.48611164       0.19427918      -2.33185048
O        6.67825004       6.58382005       4.54062002       2.31394723      -0.01268960      -1.42679916
O        4.85029004       2.10000995       3.36090001      -0.30483080      -2.27671729       1.62885218
O        3.40893003       4.33170999       7.99646002       2.31590680      -1.82977290      -0.50101727
O        1.70875000       9.78696999       4.80573004       1.21061121       2.48495950      -0.50511448
O        2.10014998       6.71037996       8.07885003       2.18845015      -1.45267450       0.75646784
O        9.38343000       6.00291005       3.82462003       0.33255880      -1.44520340      -2.66907599
O        6.91627996       3.23634000       8.41169003       0.24981310       3.21889555       2.88941373
O        8.40067994      11.04200005       5.42886994      -1.35790669      -1.65861632      -0.68062056
O        0.70623399       2.07809004       2.15259001       0.12407609       0.32120298      -1.77927155
O        8.26995997       2.62516994       3.51771998       1.74313393       0.61670564      -4.13289693
O        6.83053996       6.86065998       1.89222996      -1.47002175      -0.60728915      -1.02724830
O       11.59370002       6.91938000       0.71158900      -2.07572086       0.60523864       1.21606403
O       10.37680005       0.58977297       2.88164999       1.00662059       1.03241989       2.25659252
O        2.74995001       4.00592006       4.12422996       1.02180622      -0.71451420       1.08076808
O        4.16772005       1.85654000       9.48035001       0.59429070      -0.49569342       0.54919322
O        9.39003996      11.95904344       9.99418996       0.89975848       2.20268198      -0.96265007
O       10.87509999       8.46408005       4.03471999      -1.89105945       0.53381051      -2.09262729
O       11.44460005       3.91901001       2.46857003      -3.03354128      -0.97634071      -0.87266108
O        2.72244004       9.82023995       0.37845295       0.44384424       0.04279853       1.94814111
O        8.79520998       5.43667996       9.97028004      -0.74305747       1.75534532       1.43848493
O        9.25909004       1.57820994       6.40111004       1.26184887      -2.62882778      -0.08067062
O        1.53411994       4.69572003       1.63286004      -1.07018356       2.85304992       0.82966450
O        5.16491997       0.02858915       5.64174999       1.17497536      -3.07414618      -2.54621860
O        7.07675999       0.95965595       7.99175994      -4.49709637      -2.72121438      -0.49374700
O        4.16199996       9.83826998       3.74340996       1.78573594       1.35791847       0.52960178
O        0.50558702       6.71127006       3.65725998       0.76487964      -2.42928784      -1.08925433
O        2.12009000       0.81592197       4.63338995      -3.44637502      -0.42032229       2.29170523
O        8.20697997       2.08637005      10.26280001       2.82137768       0.25696781       0.61952306
O        5.54876000       3.91549998       6.02839000       0.01113989       1.70938128      -4.36312029
O        5.63798002       3.29962996      11.25510003       3.52854172       3.09900695      -0.86480391
O        8.54968001       1.13356997       0.93085504       1.82587461       2.43099850      -2.07068836
O        6.39511999       8.40477000      11.24459995      -0.33015631      -0.32088850      -1.72623497
O        9.20874005       8.34641994      12.16091438      -2.12869247      -1.37254994      -6.10469780
O       10.97099998       2.62227995      12.13216653      -1.40992629      -1.36572474      -0.74160596
O        7.98479001       8.17876006       9.01634004       2.21014289      -0.70740706       0.38938368
O       11.75235446       0.32661904       5.32962996       1.01057767      -1.54679283      -0.45361305
O        0.22156504       9.76075998       1.25441002      -5.85461742      -1.48445841      -3.11237260
O        8.53130002       8.78512001       2.23192998       1.80628791      -0.89786658       0.34940111
O        6.34196003      10.35849995       1.12009999      -0.01683272      -1.27036296       1.09673003
96
Lattice="12.17701846 0.0 0.0 0.0 12.17701846 0.0 0.0 0.0 12.17701846" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.77770076 stress="0.04949874864632653 -0.006673607173634274 0.005758986325360816 -0.006673607173634274 0.04873421315498452 -0.005937638308097324 0.005758986325360816 -0.005937638308097324 0.03732266863945491" free_energy=-2696.77770076 pbc="T T T" config_type=melt 
Hf       8.34960998       1.43959002       8.47855998       1.25878242      -2.28725240      -2.18361555
Hf      10.85590000       5.79359999       2.68851995       2.40529799      -1.52461357      -1.62435700
Hf       4.21010002       2.51505004      10.99350006       2.83127690      -0.23025802       3.37854349
Hf       7.38387001       8.67047004       0.53486896      -5.86561145       0.62842998      -0.89419535
Hf       1.84923003       9.82595998       2.88642000       3.91035496      -1.62478613      -2.01873651
Hf      11.79543344       7.98433998       4.90651004      -2.42287118      -5.28744627       0.62452942
Hf       4.00916996       8.06965996       4.37252001       2.97093953      -1.60184755      -1.99321885
Hf       9.41025995       0.86442803       4.52977001       2.20238168      -2.23840478       3.13940689
Hf       7.08774002       4.85781000       1.94415001       2.87389376       0.86828966      -3.72272813
Hf       8.57883006       9.18617006       6.88922004       5.29590390       0.15980971       5.60650416
Hf       5.04443998       2.83911995       7.69894001      -0.94856987       0.54111391       1.92927428
Hf      10.95649995       1.74448003      10.77389995       1.11411716      -5.72083858      -2.40835455
Hf       0.86558704      10.94700005       0.04332815       3.30798276       1.05433238      -5.00587686
Hf       7.87430004       7.36597004       3.67496000      -0.40288644       0.93126580      -1.37631755
Hf       5.22936006      11.48620001       7.50770006       2.11069222       0.83108408       2.30233347
Hf       6.07599004       8.62401995       9.21571004      -2.64889919       3.35404718      -1.62809821
Hf       5.72412997       1.63365004       2.18412994      -0.14677493      -2.07334856       1.68780113
Hf       4.11839002       0.12038505       4.60166995       1.93429828       3.87618828      -3.54915628
Hf       9.25555994       7.31086002      10.11749997      -0.49278166      -2.79519226      -2.09028830
Hf       9.76055003       2.31648999       1.33126996       1.25792207       0.38503670       1.98537394
Hf       7.75152001       3.67613995      10.48830004      -2.91750228       5.73943830       0.14170385
Hf      11.75619994      11.06329995       8.95372003      -2.78697034       2.41987227       0.89386358
Hf       5.11949997       5.03294000       4.85979997      -2.36789653       1.16032924      -2.09579887
Hf       3.73275006       5.98107006       7.76785999      -2.40420866       4.14690555       0.20181216
Hf       1.23393004       3.38349003       0.73226598      -6.55102391      -0.13848219       0.15631145
Hf       4.35202999      11.34600003       0.60028305       1.03996260      -2.01485772      -5.62362348
Hf      10.44780001       8.91504996       1.30858003      -2.46357836      -6.27044594       1.10307178
Hf       0.49841706       0.64358404       3.43204005      -1.16853308       5.38364852      -2.47925304
Hf       2.42948006       5.82901003       3.06194003      -4.40624393      -2.51139426      -1.30608483
Hf       0.67834894       7.86309000       9.25002999      -1.67610337      -0.98060097      -2.41811913
Hf       1.49398999      10.90960004       6.26909003       0.42548590       0.53934616       4.52883593
Hf       6.83371999      10.40610005       4.60506003      -1.21134524      -1.09923947      -3.22968134
O        2.20705001       7.80311002       3.46250001      -1.99581828       2.71973770       0.96074416
O        4.10974994       6.60838999       5.85939997      -0.46973498       0.75276509      -0.95506494
O        4.14087002       6.66574995       3.00227995       3.48518990       0.50132259       0.99411063
O        0.73582605      11.42500002       2.20878000       0.80829635      -2.57288831      -1.67112225
O        4.46502006       1.25742998       6.76366999      -0.18948654      -2.65295992      -1.40484606
O        8.10981003       3.86492003       0.25728104      -0.17385591      -0.11925274       1.68461515
O        3.85738002      12.09889412       2.09474003      -1.75779135       1.37299839       5.36301920
O        5.33458995       0.98267699       0.35463301      -0.53139664       1.98989231      -0.94338809
O        8.06758001       8.62357001       5.13447003       1.12483704       0.06359896      -0.80190267
O        6.72447996       9.56543998       7.01321996      -2.17987957       1.82470547       0.96050575
O        6.16200996      12.05030441       3.21120994      -0.32464043       0.05752160      -0.61127461
O        5.56916000       3.73666996       2.14291999       0.36293747      -0.50182529       1.06642417
O        2.84344998      11.81307940      11.53879998      -0.53108292      -0.68199766       2.32811629
O        0.89906398      11.91275950       7.86013001       1.03162299       2.07418472      -4.15282703
O        0.87593397       9.31655000      10.53040001      -1.29268093       0.30904127       1.71324083
O        0.20307200      12.11898401      10.60060004      -0.37496441      -1.78839022       2.15310240
O        9.73143003      10.64220002       8.15406996       0.19065729      -2.68607948      -1.85620597
O       11.00000003       7.71559002       6.58860002       0.21373510       1.16920096      -2.45991831
O        3.65709997      10.61560005       6.58540002      -2.73552723       1.18814900      -1.39747660
O        0.75411995       9.75308004       8.04256001       0.29569872      -5.02617105      -1.72320882
O        5.42799999      10.51879994       9.54240995       0.64155435      -2.52542290      -2.79679552
O       10.98870000       6.74906998       9.47875994       3.12633950       2.84185989       1.01695245
O        4.27959000       8.01394000       8.37511000       2.92328748      -2.32760092       1.53878546
O        6.06257997       8.69644995       3.58969006      -0.39461574       0.31376167       1.35265896
O        2.61204998       3.11821003      11.82937250       4.57935571      -0.36038416      -2.27877931
O        6.78294998       6.18184997       4.64476003      -2.31525244      -2.54588919      -0.45763494
O        4.33714005       1.98585995       3.80139995       1.43151263      -2.83861893       0.58528793
O        3.65287003       4.19166998       8.10810001      -0.18260908      -1.14408115       0.75264466
O        0.72323806       9.45453997       5.02136002       2.44049667       3.71880704      -0.45124595
O        1.77798997       6.35261001       8.43143005       1.56803625       1.96760237       0.09921887
O        8.73964999       5.42101001       2.98726994       2.07046433       0.45314184       0.45940490
O        6.79151006       3.07345998       8.52892998       3.10737225      -1.00200165       1.04607736
O        8.54230996      11.12680006       4.55123006       2.80728013       2.84336762      -0.03701102
O        1.16815003       2.24922000       2.24402005      -0.63100442      -2.29052068       1.70126895
O        8.03056004       1.83077004       2.03275998      -1.49093844       0.10669482       1.56987996
O        6.99820995       6.76846006       1.57872999      -1.67557106      -1.22973952      -0.14286102
O       11.49859999       7.03116998       1.43801005      -1.22581281       2.01850848      -1.54608272
O       10.54839996       1.79960003       3.28639998      -1.08048658       0.37613258      -1.31094688
O        3.15984996       4.57606996       4.24801999       1.58242078      -0.17475525       1.01935603
O        4.06153004       1.99787002       9.30528005       0.43884367      -1.16022147      -3.00461372
O       10.48449996       0.60082700       9.04714004       0.19677946       0.99858178       1.09177089
O       10.38110003       8.03773998       3.34747005       1.97723838      -0.55207137       2.62282402
O       11.05309999       4.00816998       1.23477999      -1.42337481      -0.15341403       1.83859309
O        2.62504005       9.51322005       0.92039397      -2.69728896       2.13751869       3.26415052
O        8.41850999       5.59745002      10.16470004      -0.59650213      -2.79658365       0.41342501
O        9.12760006       1.61896005       6.81852003       0.26117854      -0.34815860      -5.16356334
O        1.50422003       5.09400994       1.42034996       1.59513254       2.07709551       1.68314923
O        5.90949001      11.83499999       5.41692998      -1.71794112      -0.71308334       4.56187713
O        6.79094005       0.38601599       8.30080997      -1.59672827      -1.26429968      -0.95406986
O        3.60242004       9.85290005       3.74444998      -0.93447088       2.94091221       0.68369838
O        0.41621500       5.95527000       4.04556999      -2.92221968       1.51500785      -0.89001107
O        2.00076000       0.07263421       4.40039004       2.22177715      -2.23327444       3.41542725
O        9.14954000       2.35781003      10.02500005      -0.77623276       2.21884353       2.49561078
O        5.52559002       4.66496000       6.58886000       0.20234247      -1.89700639       1.20566826
O        5.64969003       3.87648003      10.71700004       0.57820699      -1.29461265       1.10491340
O       10.64640000       0.73329104       0.43772899      -1.53227552       4.09788728      -0.36256711
O        7.00143005       7.91337999      10.76059997      -2.30373876       0.28422653      -0.65003223
O        8.93858996       8.37917006      11.72952143       6.43940314       2.11345965       2.31227355
O        0.24958151       2.76914995      10.92029999       0.44666855       1.77578204       1.59733896
O        8.73162996       7.81359005       8.34493998      -2.56011806       2.02089681      -1.77533261
O       11.41839995      12.15603344       4.69556998      -2.93143926      -0.17412648       1.54050937
O       11.19969997      10.46669996       0.69781001       0.61790785      -0.64055080      -0.21464920
O        8.54826002       8.38626001       2.09041999       1.49594549       3.69869941      -1.49891857
O        6.54432998      10.47629996       0.27965899      -0.77453087      -2.46605279       1.28384481
96
Lattice="12.16803466 0.0 0.0 0.0 12.16803466 0.0 0.0 0.0 12.16803466" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.77168393 stress="0.04856203998355087 -0.00479607597579544 -0.0010616321184057063 -0.00479607597579544 0.02767637662685335 0.0015186257485052426 -0.0010616321184057063 0.0015186257485052426 0.027756193345147586" free_energy=-2698.77168393 pbc="T T T" config_type=melt 
Hf       8.75647998       1.58941996       8.33267999      -1.44083844       1.92046018      -4.42788714
Hf      11.25590004       5.60762003       2.10889003       1.09660789       5.77576989       6.80384845
Hf       4.85175997       2.38632000      11.29499995      -4.86860824       0.40380328       3.32054491
Hf       6.92674000       8.52562000       0.47454702      -2.73109856      -1.30527211      -0.12033256
Hf       1.65873006       9.81545005       3.28102999      -1.68472497      -1.42899113      -0.79047784
Hf      11.70249770       7.89781001       4.91618996      -1.79232237      -2.47909325       0.45196627
Hf       4.34817004       8.19369001       4.16022002      -2.74755109       0.39250330       0.44062616
Hf       9.44410000       0.95471398       4.62581003       4.79407313       3.57026185       2.01733778
Hf       6.64410004       4.68017000       1.45124998      -5.88030618      -0.09689159       2.54793613
Hf       8.87925996       8.91166002       7.03521000      -1.64404075       2.24319380       0.43364106
Hf       5.17908996       2.47155003       7.57269996       2.04422446       2.17398551      -4.81412581
Hf      11.47050000       1.86709001      10.26600000      -2.54597124       0.48118745       4.52399057
Hf       0.84037594      10.61579997      11.99611870      -0.79684102       0.73031515       1.73926920
Hf       7.74471995       7.40099998       3.48711002       0.46105746      -2.65838388       1.86771525
Hf       5.44153999      11.51530003       7.51519005       1.15680741      -3.45442406       2.45968182
Hf       6.01530006       8.66406997       8.81693005      -1.68704437      -4.59411655       0.12576528
Hf       5.72355999       1.43398999       2.51933998      -0.55884600       0.84922616      -5.28458643
Hf       4.22253995       0.15768897       4.62566000      -4.94910003      -8.86869365       1.05024501
Hf       9.25926999       7.09137996       9.99068994       0.92030868       5.97181372       1.02257614
Hf       9.35289997       2.63141002       1.43896002       3.82097533      -4.70725869      -0.21542193
Hf       7.97242002       4.11583006      10.76210002       0.49976699      -3.86024039      -2.21345310
Hf      11.88587071      11.30150000       8.72897998      -2.75460848       1.97324569      -0.58314931
Hf       4.62901996       5.20441006       4.89616004       1.99627317      -4.28856935       0.18993840
Hf       3.27078998       6.22761000       7.52156002       1.59834108      -0.77013508       2.26668323
Hf       1.17311998       3.34956000       0.76342700       1.91854437      -1.19959762       0.04032531
Hf       4.14615998      11.25659995       1.05626000       1.44966834      -1.03001649       0.28901556
Hf      10.21769996       8.64536003       1.46563004       2.54980464      -1.20441292      -2.56547584
Hf       0.46773098       0.90137406       3.59278003      -1.12629283      -0.97523236       2.84822888
Hf       2.10814997       5.85091003       3.15574998      -0.15728876      -0.04589028       1.47589143
Hf       0.71633403       8.13874001       9.55805000      -3.10614896      -3.84296931      -3.88336728
Hf       1.72083997      10.64719995       6.55147003       2.15144328       4.62789304      -2.26520922
Hf       7.18241998      10.58189995       4.45990995      -1.49521855      -3.67615713      -3.59213147
O        2.19449994       7.85268996       3.70536003      -0.73797947      -0.72200415       0.56829838
O        4.01697999       7.03526999       5.90064006       0.56104301      -0.60354673      -2.73808305
O        4.09924004       6.41596995       3.18472000       0.97450594       0.03169071       1.15656744
O        0.29566803      11.22840004       3.33696998       0.61899855       0.10727029      -2.01444584
O        4.66637997       0.84756105       6.44493000       0.52632075       3.30018238       4.07246012
O        8.15928002       4.07160996       0.62770194       3.86597814      -2.23332101      -0.69757554
O        3.46125002       0.11513601       2.56009998      -0.57629143      -0.31191794       0.46952250
O        5.12575004       0.77404105       0.49578304       0.92587697       1.23659737      -1.23802023
O        8.06099004       8.65250997       5.23955998       1.23800396       0.95823849      -2.68283626
O        6.54726998       9.39406006       7.08088004      -0.39317391       0.35428584       2.21794189
O        5.67450005      11.42685667       3.12039003       1.78951406       0.35850826       0.79499044
O        5.20682006       3.48892001       2.05523995       1.28991207      -0.68914600       0.38312930
O        2.72589006      11.53499996      12.03756364      -2.47302087      -1.60347320      -0.54900275
O        0.80667195       0.19029297       7.33011996      -0.09832538      -4.63054519       2.27227494
O        0.02090176       9.71237998      10.45220002       1.79931742       0.24327430      -0.98667748
O        0.35612297       0.20126100      10.68059999      -1.23849102      -0.77503236      -1.02625353
O        9.82133998      10.49870004       8.01740001       1.74265574      -0.93245713      -0.39743162
O       10.06730001       7.65418004       6.32080996       3.84728310      -0.37218471      -1.19098465
O        3.78798001      10.84220001       6.77181001      -2.66085421      -1.68076868       0.49754837
O        0.73381195       9.73308997       8.05831004       1.03717381      -2.35860687       0.96584012
O        5.10329004      10.12149997       9.33990001      -1.22292436       4.60173492      -1.13731791
O       11.18669994       6.79853004       9.56490997       0.59808683       3.18950336       0.70488683
O        4.84939998       6.81001995       8.44689999      -1.03569689       1.54212319       0.42424044
O        6.15348999       8.82730001       3.99425995      -1.04310112      -1.14524131      -2.03966926
O        2.92126002       2.93275006      12.12083948       2.80704891      -0.43142389      -1.48656983
O        6.67825997       5.84264003       4.14275999      -1.37281854       0.63082889      -0.01960949
O        5.16071002       1.54136997       4.20361002       1.92137344       6.59889241       1.33601804
O        3.80478005       4.38091994       7.24465996      -0.09759359       0.64915322      -0.06018252
O        0.45989902       9.50408002       5.39038995       2.03846580       0.24181804       0.17983907
O        1.39733001       6.78145002       8.24460995       1.82018013       1.58826301       0.80754645
O        9.57388998       6.15814999       2.95458000      -2.51824090       1.37975966       1.11892792
O        7.60281998       3.02251998       8.92465999      -2.01607244       2.19546583       1.44905584
O        8.73082003      11.53549994       3.99288995       0.48481290      -0.88443646      -0.30959108
O        0.92908396       1.89843998       1.94588996      -0.10672763      -0.66880338       1.08914312
O        7.52382996       1.87064003       2.42296002       3.97637628       1.29741084      -0.60752628
O        6.71698000       6.58199999       1.60070995       0.46583224       3.06260627      -0.93300319
O       10.97740001       6.89231006       0.87542694      -0.07237076       3.62166353      -3.03366599
O       10.46150004       1.58231005       2.96592000      -1.23807898       1.03492089       0.20165376
O        2.89415999       4.31586001       4.23869995       1.01954657       2.75802444       0.09586887
O        4.47648002       2.05210996       9.43851001       0.76736041       0.34371982       0.72582305
O       10.69369997       0.85562797       8.69201994      -0.26122793       0.70591059       0.67929245
O       11.17929995       8.66504998       3.30101003      -0.44378546      -0.10102619      -0.72331176
O       11.16420003       4.00569997       1.51084001      -2.91537763      -8.69076867      -2.88718011
O        1.68208003       9.03086004       1.49066005      -0.29194503       3.28912278      -1.56116046
O        8.61363006       5.82758001      11.10970001      -0.88382260      -0.72506861      -0.51205628
O        8.69007999       2.10681003       6.22882996       1.77940644      -2.39311512       1.12435393
O        1.27144999       5.16192001       1.50420003       0.52100681       1.68556519       1.28469405
O        6.45357003      11.23783866       5.92719996      -0.87455479       3.67798522      -0.36572481
O        7.07994006       0.80667195       7.97923996      -2.76111384      -1.96525256       0.56254015
O        3.24579003       9.96542996       4.37957002       2.36301382      -0.57393443       0.02248366
O        0.21680396       6.03383003       4.05486005       0.41572538       1.00987166      -0.66260316
O        2.31408994       0.16746903       5.09163002      -2.51054937       0.19591915      -0.84386877
O        9.62675997       3.21770000      10.30160002       1.06114226      -0.94847781      -0.34436643
O        5.75724001       3.36538003       5.86567996      -1.75339988       1.56148870       1.52154811
O        5.91210004       4.05838002      11.71570002       1.15500740      -0.66198030      -1.40707467
O        9.85744997       1.35814006       0.03452266      -0.10055694       2.29446646       0.83931456
O        6.33630997       8.44804002      10.92070001       1.06107147      -1.14684501      -2.28136944
O        8.96772996       8.33267001      11.75570000       0.24829095      -0.66243943      -1.70411998
O        0.05175418       3.17057004      11.45730000      -0.42034820      -0.47650199      -3.01215559
O        7.87942995       8.01171997       8.47093004       4.67587960      -2.93950646       2.81140456
O       11.42470001       0.59747703       5.23283994      -2.45432944       1.19893749      -1.84584954
O       11.24900004       9.92952002       0.41455095       0.42039593       1.10807723       1.96150237
O        8.34845001       8.72966005       1.96324997      -1.32067328       0.87314505       2.34119171
O        4.98213998       9.30760994       0.79257796       1.58579340       1.77408690       1.45977616
96
Lattice="12.14479582 0.0 0.0 0.0 12.14479582 0.0 0.0 0.0 12.14479582" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.16247782 stress="0.02072862998925618 -0.00990601880214379 -0.005151106802369339 -0.00990601880214379 0.03182574095017028 -0.004805763434592742 -0.005151106802369339 -0.004805763434592742 0.025587257233556558" free_energy=-2685.16285682 pbc="T T T" config_type=melt 
Hf       8.57766999       2.38317000       7.91886000      -1.09139296      -1.27988511      -1.64910616
Hf      10.99020004       5.79937003       1.72701996      -0.59970010      -0.59948158      -0.09199352
Hf       4.80009999       2.49970005      11.53359998      -0.14899433      -1.35625208      -1.00343057
Hf       6.21574002       8.20938999       0.31879202      -2.59591867       2.80921125      -4.22200926
Hf       0.74046298      10.01920005       3.05480005       4.87781506       1.82412081       2.28068901
Hf      11.49489998       7.43126005       4.89774998       2.38039385       3.54812419       4.38657679
Hf       4.07348997       8.15794002       3.86133994       3.30285338       4.36157832       1.92497459
Hf       9.48362002       1.21066004       4.79848000       0.71628111       1.29614284       4.71797817
Hf       6.52348004       4.51924005       1.25772003       2.18741670       2.87834308       4.72692186
Hf       8.99642996       8.88318994       6.66589999       2.52067278       1.19686699       3.84253542
Hf       5.38763995       2.84068997       8.07872000       2.62993215      -0.69547704       3.48069275
Hf      10.72549996       1.79628999      11.17790005      -7.05086371      -1.77544836      -3.52923955
Hf       0.45349202      10.86169996      11.31689687       4.44340019      -3.95549623       0.96603116
Hf       7.83624004       6.82919005       3.65579996       0.94734467       3.45653879      -0.71593623
Hf       6.71830005      11.46079995       7.53274002      -4.72525676      -3.62684173      -0.51640273
Hf       6.42018005       8.34414002       8.44335001       3.19926014       1.62672585       3.66440298
Hf       6.23994994       1.23450999       2.71322997      -1.43835276      -5.37392965       3.31189630
Hf       4.48379000       0.56173701       5.48524002      -5.13897197      -3.43070097       2.31858499
Hf       9.68810001       7.41264001      10.93400000      -0.65780736      -2.51767790      -3.95404351
Hf       9.55389005       2.46422000       1.95384006      -0.95431026      -1.69683548      -1.43762166
Hf       8.42857999       4.06479005      11.09430001      -2.38867994       2.28825039      -6.54305824
Hf      10.76510001      11.81982088       8.49697001      -0.26321926      -4.90145049      -5.17996959
Hf       4.95342998       4.03169997       5.10946996       0.45050008       4.79778797      -1.53741427
Hf       3.55467000       6.70007994       6.94850004      -5.61836067       3.46278385       3.60612305
Hf       1.49931002       3.34460001       1.12191996      -1.04118931      -3.83428811      -5.92629534
Hf       3.78902995      11.47500001       0.85406200      -3.49054962      -4.62070259       2.97647259
Hf       9.92736001       9.32470003       1.35046000       0.60187348      -1.27269351       3.21708471
Hf       1.20984999       1.20052995       3.97984000      -2.09206620      -1.74076667       1.32807598
Hf       2.00606997       5.57327996       3.32059000      -2.21881151       1.57096447       4.14762163
Hf       0.15058199       7.75793004       8.64288002       1.87477655       0.10829952       2.95924008
Hf       1.75205998      10.18110002       6.43581999       3.90073018       0.97563446       1.61435824
Hf       7.25525997      10.42790000       3.59595004      -2.45420126      -1.50797755      -0.59587119
O        1.24521004       6.14628005       5.21657006       0.23222621       0.38273776      -3.97567374
O        4.52928003       6.71551003       5.32353000      -0.37747906      -0.30821803      -2.43609503
O        2.92490004       7.13850003       2.90310997      -2.07699765      -3.31183591      -2.74039658
O        0.48626196      11.93328181       2.96074006      -0.04216501       2.18057838       1.17587607
O        5.43282005       1.08212997       7.43367006      -1.35316670       0.26045786      -1.00917485
O        8.55639996       4.23934999       0.79247003      -3.22418356      -1.67428825       3.57904285
O        4.13475002      12.06457799       2.82187003       1.01953326       1.84059052       0.61783521
O        4.60931994       0.79050306       0.19442494       1.65239058       0.31804782      -3.14330532
O        9.46405002       7.67456002       5.24051996      -1.13446762      -1.98296846      -2.67860832
O        7.23909999       9.58466995       6.64035002      -1.35224388       0.55334055       0.02126805
O        6.82314000      11.60311485       2.03140996       0.72810242       0.84869469       1.47671011
O        5.58734995       2.24959996       1.46100995       0.68050257       7.75235073      -3.11585711
O        2.01105006      11.96530776      11.68917883       0.56434775      -1.94311103       1.31551656
O        0.30501898      10.95330002       7.49069996      -0.48636118       1.07831708       0.76155945
O        0.74984605       9.24792002      10.00470002      -1.01350578       1.50707216       1.53399538
O       11.59248682      11.87868683      10.18149995      -1.00121905       3.84003631       1.70425061
O       10.15009994       9.80235995       8.74046005      -0.43017264       2.26929792      -1.57981786
O       11.37529998       7.52336994       6.93971996      -0.93136589       0.45283617      -2.71761887
O        3.78748999      11.05689999       6.41627003       0.87665357       1.63550580      -0.63314677
O        2.57087001       8.60106002       7.31847995       0.71547243      -0.80040976      -1.95873748
O        6.43002000      10.17000004       9.03602005       0.23797416       3.76507847      -1.70643117
O       11.43430000       6.66030003      10.15090004      -2.96707914       2.13183361       0.46537053
O        5.16033006       7.18900999       7.72733997      -2.12998779      -2.35506040      -0.85152766
O        6.19940005       8.75672995       3.48716000      -2.30031831      -2.41401500       1.18274887
O        3.06066999       2.89744005       0.04039699      -1.86033721       2.58867153       1.71064060
O        6.77514996       5.35687998       3.29513001      -3.88801061      -3.06812507       2.39534070
O        5.72371997       2.55194004       4.38101005      -0.79537253      -2.83154003      -0.39800769
O        4.21004994       3.83705995       6.84536996      -0.37289846       0.27551483      -0.03263907
O        0.61680297       9.44207000       5.14083001      -3.16489440      -2.20502994      -2.11086701
O        1.57124000       6.62470995       8.35609001       1.70022290      -1.51912853      -0.81157226
O        8.59087005       6.09873001       2.19046003       3.25282908       1.42523716      -0.04204962
O        7.24951998       2.57328002       9.52621000       0.40742985       1.22777514      -0.21964632
O        8.74652006      10.41930003       4.63888997       2.32101965       2.15808873       1.98949543
O        1.91268997       2.35315001       2.66867994       0.35255548       1.82134104      -0.12561750
O        8.10685002       1.66103000       3.07434005       2.27452708       0.79670847       1.44412674
O        6.09737004       6.44011002       1.01520996      -0.76337142      -1.22260607       0.00179687
O       10.33840002       7.40455996       0.84059196       0.09407649       2.11209075      -2.54145841
O       10.86210001       2.44023998       3.89981004      -0.89138325      -3.45135099      -0.87923667
O        3.22942994       4.39146004       4.12401002       1.63247836      -0.69423299      -0.19753978
O        4.20218000       2.15514005       9.78144005       1.99777449       1.82841630      -1.78576950
O        9.86335998       1.52465002       9.26131998       1.35035660       0.37820661       0.22461750
O       11.36629996       9.01113002       3.03367004      -5.77097394      -4.08172529      -1.84573078
O       10.56610001       3.96992001       1.72662004       2.98209549       0.65815969       0.37644624
O        2.08261995       9.77032003       1.87636998       0.72327657       0.29849725      -2.89025806
O        8.43019999       6.04488995      10.22749994       1.97111875      -1.51087126       2.98395040
O        8.85498997       2.63117001       5.83916002       1.16968666      -1.50432671      -0.89545316
O        0.80024294       5.19257996       0.98243395       0.35679583       0.26344322       3.39864548
O        6.07086001      11.88876482       5.52960994       4.19804398      -2.23719591      -2.86513418
O        7.98016996       0.56600505       7.46884005       1.13884924       2.44264345       1.58550528
O        2.82296998       9.46641996       4.26053003       1.16536539      -0.42056618       0.82003914
O       11.09599579       6.12998003       3.57336995       0.85488361      -1.36917668      -1.21951819
O        2.24777994       0.47976996       5.43039996      -0.62289717       1.81477674      -1.97068302
O       10.21120005       3.72618998      11.21299996       3.50994606      -2.05413781      -0.91130271
O        7.19492001       3.68030998       7.12652004      -3.62550268      -0.70829852       1.42958678
O        6.53170000       4.19519006      11.63030001      -4.75580128      -1.77943983      -2.56589967
O        9.08159996       1.25923996       0.34132900       3.25665816       2.52239214       0.68622829
O        5.75552999       8.21489000      10.25450001       0.69557139      -1.71034903       3.93384408
O        8.04066999       8.32669997      11.84896778       2.57099800       1.43322688       0.93848910
O        0.05049515       1.95583994      12.05115920       6.73701400       2.48720633       5.17274682
O        8.41301000       7.88901003       8.23160999      -0.83911402      -0.34447228      -0.93234476
O       10.05720003       0.38695202       6.74711006       1.79519051       0.97349943      -3.12554014
O       11.36890003      10.64020002       0.82036906      -1.87628964      -1.51579681      -0.37068550
O        8.33081997       9.02987005       2.63818995       2.71902655      -0.25473784      -2.87216551
O        4.74321996       9.71679998       0.97280203       2.04796303      -1.06512464      -1.33803135
96
Lattice="12.06119939 0.0 0.0 0.0 12.06119939 0.0 0.0 0.0 12.06119939" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.5950283 stress="0.03528431262576566 0.00061467912289736 -0.005667739487713788 0.00061467912289736 0.0221638206044156 0.01715141945853564 -0.005667739487713788 0.01715141945853564 0.02076742782789207" free_energy=-2682.59760039 pbc="T T T" config_type=melt 
Hf       8.75850999       1.67881004       9.04647004      -1.15312828      -1.62482774      -7.98228007
Hf      11.46019996       6.14717999       2.37227003      -5.09046116      -4.28040745      -4.46543089
Hf       4.72763001       3.18784001       0.17885396      -0.36642076      -2.94236992      -0.33660660
Hf       6.79467004       8.88938003       0.41856004       1.88253520       1.15695880       0.31169606
Hf       1.46073005       9.36789003       2.66761997       4.34075507       2.54471272       1.78273156
Hf      11.11450005       7.94028003       4.76069000      -3.65908618       2.12430287       0.07109281
Hf       4.86676994       8.08952000       3.73508002      -4.56341596       0.93577281       3.60436116
Hf       9.40130003       1.43999998       4.92507004       5.13478016      -3.31270100       5.60307370
Hf       6.98509998       3.36737000       2.83647001      -2.59315607       1.54985270       3.14819861
Hf       8.46745998       8.82974005       7.08085999       0.34480144      -2.51410781      -0.58201569
Hf       5.09964999       2.81354999       8.44212000       0.36315236       0.37208279      -1.84236616
Hf      11.69366341       1.35306997      11.36450001      -2.50747637      -1.04558427       1.24073650
Hf       1.70912997      10.82010004      11.40260001       1.62958629      -4.05890573      -2.10059277
Hf       7.97844999       7.54026999       2.79137994       1.06879810      -2.50326349       2.33864486
Hf       5.98491995      11.95725935       6.86403002       0.34209844      -4.20953203       3.74852263
Hf       5.84739997       8.12420994       9.26237998       2.47860373       2.17099889      -5.50026934
Hf       4.26074002      11.66630004       2.00676997       0.39210606      -1.61387391       3.34483348
Hf       3.27954999       0.84634703       5.69680998       2.20330365       3.13532034      -0.88315999
Hf       9.19354997       7.06967998      10.10609996       2.34783358       0.77583301      -2.07365087
Hf       9.41497996       2.90242005       0.86282395       2.63285462       3.28331211       1.43075457
Hf       7.38357004       3.79467996      10.97109999      -1.09262395       0.97986231      -0.18194782
Hf      11.20730000      11.08849996       9.03792998       3.35266236      -2.37416551      -3.78568939
Hf       4.91336995       4.23598996       5.47387994       2.21333347       2.44875115       2.63675589
Hf       3.26244999       7.04830995       6.80900996      -4.10213490      -6.00345417      -1.17427846
Hf       1.14341002       3.64427005       0.97153395      -6.76851776       0.26549442       1.20624850
Hf       4.97641999      11.47870003      10.76729997      -0.74433371       6.70419597      -2.22692258
Hf      10.33830000       8.77435997       0.98509496       3.34255239      -0.37167912      -3.89478781
Hf       0.97382703       1.20242005       3.43913003      -1.51508531      -1.32004988       3.88833004
Hf       1.82274996       6.19542998       3.66566999       2.94960292      -0.04081784       3.36821472
Hf      11.77748645       7.96407002       8.39178994       2.66134949       3.07415600      -3.83169879
Hf       1.83420002      10.08809994       5.80011994      -0.05738782       2.67710350      -0.69693703
Hf       7.44089994      10.83560001       4.10827995       3.22127555       3.16432207       1.28029370
O        3.04286005       8.46025003       5.71679997      -0.66068302       2.87738700      -1.91547378
O        5.32014994       6.48762001       5.25325998      -1.26355156       1.60091269      -3.21079599
O        3.11208000       7.43206005       2.70315999       0.39842808      -1.63129298       1.47850068
O        1.37787998      11.36179999       3.99938999       0.52046120      -0.38641099      -0.01938055
O        4.57213004       0.70835400       7.79632998      -1.18019692       2.08150333       0.96254177
O        7.42196000       3.00688004       0.93153106      -0.10162517       0.89959041      -0.23572199
O        4.23346000       0.64056101       0.45426505       0.82545246      -0.62400055      -0.37981549
O        6.00262000       1.76544998      11.00680005      -1.01857357      -0.64990956       1.03165561
O        8.72777998       8.81000998       5.07528999       3.84399114      -2.81314769      -1.17899716
O        6.52902997       8.85319004       7.24200003       1.17399180       0.26544348       3.81576181
O        6.52577996      11.33460005       2.60139000      -3.57830682      -0.08103772      -2.94628741
O        3.67161001       0.78924002       3.34230996      -0.09283452      -0.85534794       0.17586243
O        3.05765999      11.83919999      10.42010001       1.32465840      -3.12595606       0.06796840
O        0.77672098      11.07350005       7.15360000       0.74914452      -1.80906565      -0.27771980
O        0.32923299       9.59162998       9.99297001      -0.39660402       1.09487070       0.19770815
O        1.02726996       0.23494396      12.02733854      -1.92965921       3.69659058       3.53336648
O       10.07910000       9.68890994       8.10570999      -0.46157358      -1.91783988      -0.46347395
O       10.86980002       7.55955995       6.51100004      -0.75094544       0.81782545       3.11474583
O        4.00507998      11.13830005       5.93480000      -2.08305980      -0.76590970      -0.12939309
O        6.72515001       9.46342003       5.08297996      -5.00985578      -0.67396353      -2.02196210
O        6.02110994       9.97431000       9.64198995      -2.38512608       1.86153879      -2.89203322
O       11.24109995       6.54214001       9.20666001      -3.87982688      -2.22706251       3.65360237
O        4.42983997       7.46367004       8.07615004       2.71169436       1.74968465       5.33574620
O        6.04811002       7.98497003       2.19164995       1.78720550       0.47651426      -1.40109771
O        2.83582003       3.64927002       0.45178804       2.00068202      -0.38597290      -0.97701769
O        6.70895001       3.35015999       4.89502004      -2.07084905       2.13375140      -1.85190928
O        4.21970999       2.61554997       6.23530997      -0.42457237      -0.83280341      -0.04161766
O        5.16982000       4.85243002       7.46826005      -0.88706253      -3.08807093      -2.36878577
O        0.31704599       9.34360999       4.72072003       1.95060761      -0.06393378      -0.05376871
O        1.26254995       7.11465004       7.56355003       2.28379483       1.44088440      -0.00268442
O       10.10530006       7.77928002       2.62313996      -2.33437825      -2.28855972       3.20035268
O        5.30496996       4.77910999      11.50820003       3.21788285      -0.39227398       0.06505432
O        9.41705003      11.53099739       4.48257997      -2.91948601       1.11313588       0.48867735
O        0.41884203       2.03508002       1.77304998       1.59740401       0.49964010      -1.76888242
O        8.75008005       2.23103001       3.49468006      -3.83654619       3.73726355      -6.25416434
O        7.59920005       5.62391004       2.12044002       1.00499153       2.42643226       2.25694338
O       11.41039999       7.00609997       0.56716596      -1.31429565       0.78140361       1.09291948
O       11.28689994       1.53526995       4.27475996       0.39112776      -0.24228663      -0.10372678
O        2.78902005       5.60641998       5.33084002      -0.09411157      -0.30834301      -1.59627160
O        4.01721994       3.05940006       9.81668002      -1.18837031       0.21386275       1.31669342
O        9.58889004      11.93186836       9.22701003      -2.01016414       2.50592504       1.94864215
O        0.57082195       7.65743996       2.85393005       2.16071257      -0.38296436       0.52857391
O       10.69669998       4.30095001       1.85235997      -0.81020537       0.99974361      -0.15917116
O        2.65184996      10.32159994       1.11446001      -0.33528904       0.49501638      -1.02956591
O        8.69974999       5.37357997      10.42380003      -2.34942489      -4.58406689       2.88493678
O        9.67728005       2.01652001       7.11405000      -1.02473079      -0.45875998       1.18432698
O        0.96770500       4.80379999       2.60077994       2.32680162       0.61619726      -0.85333686
O        6.36591997       0.57699897       5.28163998       1.73185611      -0.25263760      -4.61977712
O        7.31623997       0.99049199       7.75575996      -0.11115108      -0.43419024       2.03635168
O        3.46252997       9.71098001       3.47034996       1.91785081      -0.33055489      -0.23015758
O       11.76679335       6.20859996       4.43308998       1.15879525      -2.18926490      -0.53127240
O        2.05541002       2.03308003       4.79880002      -1.57938983       0.09951357      -0.09703283
O        8.78441998       2.23107005      10.87540004       0.55295283       3.91115293       0.05839490
O        6.87916996       3.22580999       9.33172006       0.95141046       0.20609142      -3.16575934
O        4.90028005       3.36448001       2.40527996       3.65698622       0.05557152      -1.04382824
O        9.52655004       1.20014000       0.59294702       4.36810507      -5.18579776       0.58814562
O        7.23869996       8.24263006      10.73689996      -1.19791873      -3.00610069       1.75909835
O        9.44688003       8.64461994      11.23349994       1.82362948       1.24776043       2.86806717
O       11.46889994       3.21863997      11.72969998       1.75560158      -0.14370373      -0.80063607
O        8.32115003       7.12629996       8.41927995      -0.62029508       2.74459588      -1.67305560
O        0.25015699       0.42696694       9.76633995      -0.60110865       1.71076624       0.44815274
O        0.06583811       9.55340997       1.43292006      -2.36643867       2.00866757      -2.25276018
O        8.50574005       9.41279001       1.73559996      -2.91711180      -2.29821612      -0.58550708
O        5.51378997       9.95865999      11.68918834      -1.08965439      -1.08708346       5.59419610
96
Lattice="12.05252393 0.0 0.0 0.0 12.05252393 0.0 0.0 0.0 12.05252393" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.98646298 stress="0.03412233140856976 0.004829655070198363 -0.007360037630627747 0.004829655070198363 0.02723325480695967 -0.013974068757051735 -0.007360037630627747 -0.013974068757051735 0.04112124859062231" free_energy=-2695.98646298 pbc="T T T" config_type=melt 
Hf       8.79809997       1.55009005       8.46362002      -2.28088563      -2.06480930       2.37991051
Hf      11.21469996       5.87109994       2.43056995       2.58175179       2.26985992       1.36865006
Hf       4.49736001       2.86020000       0.00892224       3.82152112       0.08782661       0.30849413
Hf       6.75322995       8.95935997       0.33956106       2.96747207       2.89209562       1.54369792
Hf       1.45080003       9.47858005       2.61177000      -0.89651324      -0.75237647       1.23734775
Hf      11.05949997       7.83885996       5.07222997       1.89967418       0.54431091      -1.91017602
Hf       4.77824999       8.01918994       3.28115995       0.77613530       1.64385825       1.47321771
Hf       9.53308000       1.42917997       4.87764004      -2.73265868      -2.65697793      -1.04778823
Hf       7.12969994       3.69705001       2.64872003       2.89489581      -0.44221511       4.19782596
Hf       8.55372999       9.07975998       7.19218999       2.01530699      -1.61591249       2.42264021
Hf       5.25909001       2.70969001       8.25713003       1.82072619       7.38658750       5.03380089
Hf      11.29370004       1.42509995      11.13729998       1.07850299      -7.25592225      -1.41068606
Hf       1.57432996      11.07819994      11.28309996      -5.09863654      -2.22351956      -0.86985856
Hf       8.15871997       7.54461000       3.52475002      -3.29754703      -1.22318770      -1.57143464
Hf       5.87052998      11.73718495       6.94596006       1.10790534       1.94666353      -0.97905405
Hf       5.65632999       8.77582004       9.26822000      -0.16838690      -6.43690732      -1.55259611
Hf       4.63698995      11.74338898       2.24536002       1.32515264       3.72118073      -0.22683220
Hf       3.42832995       1.20232001       5.27470996       0.00046182       2.13210201       1.94561588
Hf       8.89369999       6.88822003       9.89318000       2.26337927       2.67283701      -2.91240878
Hf       9.86637001       2.70032002       1.08225000      -1.12454820      -0.35450622       3.01675614
Hf       7.39256995       3.46053995      10.83160000      -0.93024310       0.28212987      -0.36951791
Hf      11.49180002      11.00940004       8.92325001      -0.19183824      -1.81186161      -0.42758290
Hf       4.67263999       4.58528004       5.40905005       5.35197902      -0.77259391       1.78697262
Hf       3.09335005       6.68058999       7.07232004       1.51693603       0.17827755      -3.01002383
Hf       1.13133005       3.59058994       1.11129996       2.69097587      -1.37422914       3.21324355
Hf       5.01715006       0.23808001      10.80890004       1.39989522      -2.92247417       1.17632202
Hf      10.32980004       8.59635000       0.89232006      -0.69738201      -0.36749330       1.52628984
Hf       0.86315801       0.79142199       3.48046000       0.23011971       1.49679921      -0.39903652
Hf       1.69538997       5.78111001       4.41695003      -2.35088753       4.32258951      -4.85441853
Hf      11.99834518       7.98616000       8.44461005      -3.17416510       2.64771253       3.50178499
Hf       1.93444998      10.00160005       5.82151996      -3.53462505       4.53053280       0.84819317
Hf       7.49023998      11.13029999       3.73485998      -4.29183208      -1.89252243       1.36788864
O        3.00596998       8.57944995       5.73765994       1.30365031      -3.12360832       1.74817875
O        4.78313994       6.47501998       5.17569004      -0.89500333       2.96662362      -0.90444614
O        2.99800000       7.38257997       3.58989005      -0.39351331      -0.91345755      -1.51807661
O        1.90684006      11.12049996       3.89084001      -1.47338092      -1.18013425      -1.57579484
O        4.41567005       1.42433004       7.46565995      -0.21659437      -7.05807961      -2.76605020
O        8.25768999       3.64675000       0.72166801      -3.82481581       1.09903133       1.45320402
O        4.32630999       0.93625199       0.74608799       0.02370528       0.28095362      -2.76011624
O        6.74368002       1.49678005      10.69799994      -0.53144322       1.25524455       1.19126386
O        8.55519003       8.18691998       5.29180996       2.34372993      -0.33560972       0.33264685
O        7.37812005      10.53790000       6.91194000      -0.91744957      -1.93001577       0.53850758
O        6.55451999       0.04028014       2.33046000       0.99457227      -1.15192754       0.81251993
O        4.52258004       0.95841996       3.76055005      -1.19329685      -1.42632564      -1.90716483
O        2.99604002      11.79859195      10.50980002       3.73184431       0.19677603      -0.54220395
O        0.44487396      10.18150000       7.28801996       0.67089754       0.06430950       1.10785003
O        0.52530697       9.53806998       9.91673003       0.01962610      -0.20896333      -0.04795900
O       11.56391991      11.51788494      11.85166199       0.59616388       1.09207507      -0.24202039
O        9.78248998       9.70664996       8.83448003      -0.30757533       0.13209355      -1.71164605
O       10.59790000       8.22625002       7.11384002      -0.29352814      -1.64833138      -3.01172063
O        3.26605995      11.56460004       6.14258003       0.94697844      -3.32840950       1.20332291
O        6.29931997       8.98690999       4.12239997       2.37808357       0.67119790      -0.53674505
O        5.33310998      10.45320005       9.64489994      -0.79566620       4.44710221      -2.24106697
O       10.88430002       6.77982999       9.71671996       0.07189826       1.09205545      -1.79422847
O        4.27285994       7.43801001       8.21094994       1.97215355       3.44945506       3.24405783
O        6.20808996       7.64131994       1.75003997      -0.55908040       0.84472877       0.75863285
O        2.92599003       3.61847996       0.28480006      -3.66269939       2.52830093       0.76163201
O        6.30144001       3.69537001       4.69770996      -0.71511771       1.26737335      -0.95786875
O        4.09322997       2.92379997       5.85816999      -2.52465439      -2.88144180      -0.20625304
O        4.83310994       4.82975995       7.63944999      -0.77755573      -2.03112988      -1.82177822
O        0.05090540       9.43107997       4.79079004       0.53848977       0.02075743       0.97265336
O        1.16562996       7.27802999       7.25005006       2.02351901      -1.53190130      -0.45206617
O       10.03510004       7.42560001       3.01764996       0.92817150      -0.59452114       1.84762310
O        5.51478997       4.16703999      10.79990006       1.25836706      -1.72212529       1.51423030
O        9.05300001      11.22149999       4.67218995       2.50756006       3.17390422       0.07500262
O        1.76936005       2.07431000       2.22327003      -1.40291707       0.31686631       0.64989831
O        8.54907000       2.32796995       3.29594996       1.67174506      -0.84669464       0.15353798
O        7.92565995       5.31146004       3.33367003       1.20935453       5.36087021      -0.23528175
O       10.94370004       6.62759999       0.66369296      -0.16881181       2.65839427       0.93386290
O       11.14469999       1.11666996       4.16157995       0.46113998       0.15488241       0.11531230
O        2.38060995       4.96872000       5.98115997       1.34136873       0.89051176       0.19803861
O        4.25126001       1.81484001      10.06479999       0.49376490       3.64577779      -0.81090673
O       10.06139997       0.29298095       9.49050000      -1.24329352       3.04299323      -0.85023883
O        0.64486704       7.57979000       3.48507998      -0.88429460      -0.53356421      -0.55797072
O       11.01429999       4.12875996       1.73961996       0.49552698      -1.37176967      -0.80172016
O        2.30421997      10.43049996       0.89878298      -1.03813403      -1.60544566       2.92757016
O        8.40260002       5.31482004      10.52479999      -1.32472932      -3.02416680       1.08008009
O        9.75698998       1.24462003       6.85810005      -0.74376564       1.39912211      -0.57051046
O        1.19475995       5.26258994       2.50385002      -0.40813854      -1.72002832      -0.43121818
O        6.66169995       0.27612200       5.22409997      -0.80385180      -1.21076369       0.87016095
O        7.07135994       0.54146494       8.28094003      -0.09671418       1.29370905      -1.44610342
O        4.17832995      10.04420006       2.89511002      -0.37071856      -4.37816205       0.33112332
O       11.80522494       5.81832001       4.81934006      -1.20714761       0.60902331       0.25215052
O        1.47797003       1.48775006       5.19384994       0.12941345      -0.22859987      -2.30373064
O        9.51026999       2.40862001      11.16809996       1.85299580      -0.49838120      -0.89480300
O        7.30555000       3.29118006       8.77687005       1.82096053      -1.90014160      -0.79400623
O        5.51353000       3.33825999       2.00034004      -4.44393551      -0.53967331      -4.21484728
O       11.13989995       1.33642001       1.57205999      -0.19995524       0.43618031      -1.24441686
O        5.48092997       8.54638000      11.18810004      -1.07299366      -2.41585695      -2.67830380
O        8.71446004       8.31727996      11.15650001      -1.34019089       1.17714229       3.60419092
O        0.57568097       2.69138994      11.64383393      -1.37652519       0.09137093      -1.96424144
O        7.46732994       7.64711997       8.26949001       0.83331000       2.54553588       1.19531326
O        0.56062496       0.23055598       9.83338996      -0.07722114       2.04923183      -0.34753245
O       11.58019998       9.49814997       2.11278997       1.20292849      -0.10747820      -2.14886269
O        8.71225997       9.06652005       2.00173006      -1.50388427      -0.00536132      -1.07885183
O        6.23239001      11.03380001      11.95527886      -0.00596407      -3.38937942       1.69094904
96
Lattice="12.04397247 0.0 0.0 0.0 12.04397247 0.0 0.0 0.0 12.04397247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.06518808 stress="0.039002042033791734 0.011855325738379418 0.011456013545395006 0.011855325738379418 0.034219565463777864 -0.005658494789090859 0.011456013545395006 -0.005658494789090859 0.028379670561723882" free_energy=-2696.06518808 pbc="T T T" config_type=melt 
Hf       8.73278996       1.44852002       7.99226005       2.98224305       1.17991276      -0.95102623
Hf      11.24940005       5.78236996       2.56578996      -3.11751989       3.00209985      -2.05050285
Hf       4.45004995       3.05399998      11.91952644       3.44366718       1.14609020       2.83772437
Hf       6.94063000       8.93354998       0.65356303      -1.97492311      -0.34892700       0.05395556
Hf       1.31339002       9.23475997       2.40063001      -2.10676225       2.88629245       3.18184344
Hf      11.01439999       7.77504002       5.04324004       0.13113714       3.05223972       0.34439292
Hf       4.56377997       7.93267997       3.36579000       4.77167421      -0.34023191      -1.36023097
Hf       9.31696996       1.24080003       4.52710005       1.35148835       3.33638761       1.26842808
Hf       7.14315000       4.07620998       2.77633004       0.39853976       1.93222380      -2.82367646
Hf       8.98404999       8.96544001       7.32758995      -0.12782385       1.19894170      -0.15317327
Hf       5.55729003       2.89587996       8.38648998       2.27501517       2.44824075      -1.52513951
Hf      11.18319999       1.04516003      10.73960001       7.71663443      -4.55568462      -2.30439262
Hf       1.48607999      10.71860002      11.12279995       0.53422747       2.41110236      -3.63914465
Hf       7.79937005       7.68727006       3.76964005      -0.37918190      -2.64563191      -1.25787558
Hf       5.79450004      11.29900002       6.84678999       4.29019277       1.43518672      -0.24842019
Hf       5.54843000       9.25466998       9.21786999       2.40715818      -2.02469571      -0.73356808
Hf       4.81564003      11.69414144       2.04756999      -0.54225797      -2.17157939      -6.28789898
Hf       3.60209996       1.29284999       5.30000994      -1.97269696       1.09168331      -2.58462518
Hf       8.52374996       7.13021995      10.11580004       0.79135802      -2.46908163      -0.65757211
Hf       9.88247999       2.58495000       1.61127997      -0.62810339      -2.18597963      -0.54720688
Hf       7.66535003       3.39556005      10.95270004       2.30347577       4.31641600       0.62564762
Hf      11.62266444      11.03229998       8.80481003      -3.58415246       4.32747320       0.97191273
Hf       4.79979004       4.90316996       5.45501996       1.27650107      -0.26490504      -0.56673076
Hf       3.07386000       6.92859000       7.46807999      -0.47909876      -0.88042265       3.63377136
Hf       1.30232004       3.16493002       1.25023998      -3.59690876      -1.76979189      -1.48009250
Hf       5.20845998       0.21181999      10.82110001       1.19602163      -0.97805601      -0.17502858
Hf       9.95570000       8.54568998       1.23415995       7.00005028      -0.33607285       0.30824793
Hf       0.71127498       0.68512499       3.35413998      -1.47603281      -1.87743532       1.11389284
Hf       1.57429004       6.14543996       4.14681006       4.40066587      -6.20970963       2.74138830
Hf       0.17122000       8.08598998       8.69960003      -0.11795900      -3.69233242      -1.84514614
Hf       1.84549995      10.24219997       6.07810994       0.49458909       0.11361739      -5.92550111
Hf       7.27695998      11.00010006       3.52928006       2.26368391       2.67005556       1.07152169
O        1.88531997       8.16739001       6.80242999      -1.03600672       2.86748351      -1.99165361
O        5.79394000       7.10764003       4.92350994      -0.46853382      -1.02542521      -1.85558354
O        3.26888998       6.54214999       3.25590995       0.32035376       0.44012388      -0.71338974
O        1.59081004      10.84359996       3.69166003      -0.56096305      -0.14514388      -3.87767236
O        4.75293995       1.85270995       6.80696997      -0.08026134       0.53122396       0.32040680
O        8.52048002       3.72234000       0.92882803      -2.62751378      -0.21460519      -2.25040817
O        4.25525001       0.98306902       0.36212203       0.83713999      -1.19795280       0.11534621
O        6.80412000       1.87637997      11.37409997      -3.83831171      -4.09820093       0.05344934
O        8.82913006       8.05335997       5.64369999      -0.14603810      -0.87997630      -4.14316702
O        6.92242999       9.65862000       7.04816003      -1.75265957       1.20280291       0.25430197
O        6.69236001       0.18647406       1.99597999      -0.28546189      -1.72712356       2.93619875
O        3.80998001       0.37190703       3.21465994      -1.04449909       2.75086819       5.66879933
O        3.31378003      10.81250001      10.73009997       2.79311334       0.04774723      -0.00284491
O        0.76376900      10.33669999       7.49352999      -0.58225164      -0.21036413       1.14734839
O        0.39599895       9.50394998       9.88223996       0.74892038       0.82222408       1.68365888
O       10.48879994      11.19639995      10.81270006       2.66258568       0.89670618      -0.69736911
O       10.00979996      10.48340003       7.72295996       0.06335946       1.25893247       0.11915709
O       10.90730005       8.23226005       7.05262003       1.39156864      -1.46599633      -0.43707330
O        4.08484996      11.08790002       6.06205003      -3.10807535      -0.47039397      -0.17649502
O        6.37647997       9.27884994       3.56726000      -0.04392713       1.95601648       1.56208693
O        5.69232994      11.24659995       8.98623995      -1.69366951      -3.42659107       0.93693053
O       10.39239999       7.32073006       9.44830996       0.42587848       0.26185317       0.27959038
O        4.51776995       7.94028995       7.90851000       4.27220022       4.82509044       3.28915738
O        6.25051001       7.48332995       2.13202003      -1.23310496      -0.11281033       0.48769218
O        2.96499996       3.71028001       0.84461199       1.00317898       1.73603958      -0.98158496
O        6.11769005       3.90717005       4.36282003      -0.99920061       1.15471691       1.16528634
O        3.32845995       3.11652999       4.47121000       1.14003879      -0.84166083       3.02842203
O        5.35655001       4.95814998       7.33318004      -1.56933471      -2.42541767      -1.02864541
O        0.46688098       9.26774998       4.86181000      -1.07035819      -1.89546977       1.37766546
O        1.93743003       7.21498001       9.02492001      -2.50760337      -1.07952338       1.22499696
O       10.03950003       7.57309994       3.28038005      -0.30420829       0.05633848       0.00887899
O        5.18870003       4.02030005      10.45350002       1.20600197      -0.58131522      -2.01445335
O        9.22518995      11.30000244       3.60561006      -2.02487079       2.41163985       2.04645262
O        1.91280998       1.70325004       2.33394000      -0.67791778       0.40493187       0.10976957
O        8.55899002       2.92669001       3.46842006       2.59560858      -4.53923652      -0.58786201
O        8.46748004       5.61965998       2.99925000      -2.06311318       1.51453232       0.83543170
O       11.35470002       7.06445998       0.87655502      -1.32469741      -1.36364113       2.50329886
O       11.22309999       1.70119003       4.31800995      -1.76841905      -1.37949195      -0.19545890
O        3.18393999       6.16435996       5.75712001      -1.02300519      -2.79659435      -3.10358663
O        4.75108000       1.67136001       9.42970997      -1.29432232      -2.77237383       3.30872388
O       10.53910003       0.80161104       8.66229996       0.74683431       0.53618826       1.22979343
O        0.75070104       7.40374001       3.24438001      -1.88682751       4.18119927      -3.62036234
O       10.90190001       4.07991001       1.73262998       1.66949297       0.37545890      -0.60279058
O        1.22342998       9.69395003       0.59291706       0.58378134      -0.78378017       1.17068329
O        7.89137998       5.18023998       9.77742006       0.77906997       2.43621343       2.32615380
O        8.98772003       2.36238004       6.26276006       0.49607176      -3.06024207      -1.15060873
O        0.83668104       4.75977997       2.80729004       2.64299466       0.51022926       0.48384038
O        6.59310996       0.09867049       5.15594994       0.82190248      -2.01138405      -2.28838039
O        7.16009996       0.61819398       7.62060004      -2.00419715      -0.90934147      -0.15938320
O        3.71624997       9.50563999       2.35183999       0.01577561      -0.11316765       0.70982263
O       11.61660006       5.95899999       4.75148998       0.06218792      -0.38068653       0.92291823
O        1.63885995       0.37074298       5.38152006       2.07910546       1.49146714       0.75184044
O        9.99457999       2.10272006      11.23815447      -8.59446239       7.01110762       4.00292538
O        7.90474999       2.79299999       9.05074999      -2.09785673       0.17260766      -0.03721510
O        5.63809003       3.92471005       1.30637995       0.46103337      -1.45936946      -0.77193782
O       11.29170005       1.10079006       1.67763997       0.47540976       0.49365950       0.56069635
O        6.16355000       7.86224995      11.44039999      -1.74349941      -0.36884279      -4.70107452
O        8.56612005       8.26188003      11.72138551       1.71736939       0.31739516       0.81740267
O        0.86744303       2.27666995      11.41253349      -0.78186713       0.40855772       2.80019472
O        8.03197999       8.57143000       8.88845000      -3.44379165      -1.45548604       3.27990877
O        1.15586004       0.18599796       9.63400995      -2.76567522      -2.44560494       1.18763691
O       11.09247444       9.85404996       2.05594994       1.79551471      -1.30610739      -0.46196109
O        8.39612998       9.06044997       2.10020997      -3.11618998       0.77101494       3.10080145
O        6.38943001      10.65279995      11.85887950      -2.16869858       1.30152479      -0.99248139
96
Lattice="12.02453314 0.0 0.0 0.0 12.02453314 0.0 0.0 0.0 12.02453314" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.47606313 stress="0.03738435806165522 -0.0015805233624839575 0.01965850849469592 -0.0015805233624839575 0.04178450670848786 0.005650011392302049 0.01965850849469592 0.005650011392302049 0.04580181785036818" free_energy=-2686.47606313 pbc="T T T" config_type=melt 
Hf       8.54159994       1.82405999       7.93144002       0.72658383      -0.86443011       2.16237110
Hf      11.78449616       6.18676996       2.80847004       2.50231433       2.02802429       0.05430463
Hf       4.72892999       3.26189005      11.88818311       0.29533496       1.13842321       1.40077637
Hf       6.40057999       9.02677999       0.59102601      -0.77870252       1.05714371       2.95753547
Hf       1.24951000       9.57406002       1.75003997      -0.92260318      -2.25341736       5.00068522
Hf      11.71762413       8.10547000       5.25279994      -1.31474423      -0.38320959      -2.92549641
Hf       4.50011996       8.38830001       3.31914006      -2.10232773      -5.45630445      -3.05384089
Hf       9.45043003       1.03511005       4.43841006       2.91782470       3.31255769      -0.12343831
Hf       6.91466004       3.94423000       2.34490998      -2.05986487       0.80344193       1.04328429
Hf       8.96701001       8.99303001       7.09852995      -2.89367568       0.15291971      -1.03106873
Hf       5.42662996       3.26196004       8.59295997       2.35533965       0.64411969      -2.05126430
Hf      11.00720004       1.12509997      10.92590001      -4.42789648      -1.06678647      -2.89802465
Hf       1.43175996      10.38650001      10.15890001       7.67839718       2.82211015       3.62546215
Hf       7.70131005       6.87597003       4.42569003      -0.38810669       3.87399079       0.03334302
Hf       5.73285995      11.53029994       6.99314994       3.50563375       1.17489102      -2.14502836
Hf       6.37685005       8.18451003       9.24232997      -3.76935100      -0.58929911      -1.89448617
Hf       3.86229002      11.47250005       2.00746995       0.79519889      -0.05041165      -0.10657838
Hf       3.64785003       1.86698000       4.85065001       4.00724576      -5.39811078      -1.45878542
Hf       9.05598999       6.97868996      10.95490005       2.25132486       0.85500043       1.12458322
Hf       9.99094001       3.17546998       1.36188997       0.44596746      -2.68251453       2.75160658
Hf       7.78604994       3.84569004      11.12930003      -2.08656428      -8.94583961       3.96146167
Hf      11.18790003      11.42329999       8.36441003      -3.86356255       2.50267586       1.41136031
Hf       5.10197995       5.02192001       5.51222997       1.82724655       0.74565076       1.50738038
Hf       3.19013005       7.22028003       7.44201001       1.98589595      -3.46792088      -3.15265221
Hf       1.24112998       3.29975002       1.28987997       0.62188626       0.55387756      -2.47792337
Hf       4.59012997      11.63027720      10.26250002      -0.74105816      -1.10448913      -1.44047154
Hf       9.74118997       8.84142999       1.60723000       1.80544187      -4.27421946       0.31837111
Hf       0.50011597       0.49630900       3.27844002       0.87559132       0.50126681      -1.62115723
Hf       2.58552005       5.37517999       4.69341000      -5.85148850       3.02651205       0.05029932
Hf      11.79027419       7.21872995       8.76120002       5.46153343       3.33053205      -2.52875351
Hf       2.29341997      10.66540004       6.26084998      -2.28922386      -0.39510985      -1.46154641
Hf       7.11777004      10.39839997       3.51273997      -2.09714886       3.65508694       1.44440230
O        2.30955004       8.44929000       6.17040998      -0.30944020       4.59839445       1.34256924
O        6.60275003       6.26529004       5.88487001      -0.09337770      -0.70618315      -1.35804523
O        3.74800994       6.97785005       4.88780005       2.20168381      -1.64051772      -0.00430034
O        1.68788997      11.44252409       2.17473001       1.04581256      -1.04781304      -2.53206078
O        5.09288003       2.17747004       6.40399003      -1.71204850      -0.12716349       0.11162648
O        8.29389997       4.23978004       0.98397200       1.83294767       0.63063353      -1.70187038
O        3.79599000      11.84420218      11.98041080       0.34797294      -0.31109679       0.54954930
O        6.46585998       2.39205000       0.32460901       0.72481071       0.93218529      -0.55046598
O        9.07510996       8.22777995       5.15382000      -1.47695791       0.35197518       3.50183279
O        6.80419006       9.59875000       7.36041995       0.90084891       0.37851923       0.14811993
O        6.06606998      11.45289994       1.96306997       1.95598021      -3.13275921       1.95784940
O        4.29675000       1.06628005       2.88680999      -0.45855748       1.72419348       1.18151065
O        3.16494995      10.86130001       9.06015998      -2.72525535      -0.39952012       4.29313537
O        0.67314996      11.02859998       7.35777996       2.97664610      -0.00375823      -0.60279557
O        0.68228800       9.02828005       9.37924996      -5.33182739      -5.83329225      -3.27893477
O        9.70709994      11.58661515      10.52159997       2.12209051       0.73080147       0.10483640
O        9.79928001      10.73440006       7.14187995       0.13077172       0.13959689       1.73833737
O       10.87239997       8.34495998       7.17216999       1.24785046      -2.50050760       1.56006838
O        3.88135997      11.83779996       7.31894000      -0.28852390      -1.44649235      -4.33020413
O        6.29382005       8.62213004       4.11567003       1.97603120       0.88809478       0.28011511
O        5.30416995       9.70851006       9.60810004       0.96795746       3.05288142       1.25616423
O       10.99730000       6.37532005      10.12490004      -2.60477175       0.44233814       1.65111403
O        4.76267997       6.98045997       8.48457997       2.52498317       3.18599816       1.19383170
O        4.84255005       6.82300003       2.10622997       0.08231466       3.20518350       2.71329744
O        2.71622997       3.25492003      11.87318311       0.06933624       0.01301116       2.09124159
O        5.89089995       3.98881000       4.10270998       0.92511033      -0.21967609      -0.75111081
O        3.09243997       3.55005006       4.56484995       0.92102823       0.50781415      -0.55902921
O        5.10514998       4.80654006       7.36121994       1.21256493      -3.33678864       3.04804318
O        0.33692201       9.74131996       4.88686995       1.49645796       1.15752092       0.42296813
O        1.78646000       6.75798002       8.44487003      -5.90086226      -0.44812600       2.75213633
O       10.54950001       7.83845995       3.47244997       0.90754075      -1.38170131      -1.53330088
O        5.26751004       4.47046999      10.44469995       1.49952826      -2.92896901      -2.29534779
O        8.63722997      11.49459994       4.83026999      -1.52642542      -2.47681294      -2.91313937
O        1.34159003       2.16953000       2.64990998       1.95522370      -0.67983363       2.10216702
O        8.67558005       2.69935005       3.11367999       0.25037563      -0.64715837      -0.95940751
O        7.93230001       6.14351002       2.75062001      -0.73885691      -2.64398649       0.39900299
O       10.09210000       6.94175000       0.80359005       0.32332526       1.20493600      -0.83300173
O       11.75409995       0.41785601       4.92464995      -4.14777444       1.16876437       2.43005166
O        2.78467998       4.98174003       6.64391999       0.32893485       2.85960567      -0.99188483
O        5.32765002       1.39442006       9.81904005      -2.37625428       1.75997264       0.13748969
O       10.56230001       1.42017997       8.83783995      -0.13809021      -1.06888358      -1.31943868
O        1.15912002       7.59575004       2.78269004      -1.65037291       1.09916757      -2.56144861
O       11.48489999       4.25768998       1.91914002      -0.60005452       0.72886451      -1.09009967
O        1.67888997       9.65613997      11.97099655       0.02395517      -0.05206449      -1.86896513
O        8.31672001       5.25423002      10.36619995       1.80365596       7.96677551      -2.50709284
O        8.83109996       1.91797003       6.12227999       1.06725308      -0.30507261      -2.55408088
O        1.56494994       5.08910997       3.17140003      -0.94839595      -2.03806410      -5.20123092
O        6.01211001      11.60209999       4.84839998      -0.41829517      -2.11085727       2.24574882
O        6.97751998       0.77625095       8.25609003      -0.20881414      -2.10100784      -2.64277789
O        2.88246998       9.50514995       3.14919998       0.31854230       1.39297200      -0.23356761
O        0.24674703       6.09918002       4.65827997      -0.94562200       1.55122195       4.03678006
O        2.51032006       0.16535897       4.33646005      -0.38648402      -0.05277795       4.77936776
O        9.94188003       3.08022004      11.41129999      -2.36708347      -1.22872981      -0.56350140
O        7.65112001       3.46439005       8.42739994      -2.40866039      -0.36621368       1.87565414
O        5.45991002       4.56788999       1.19676006      -0.08419093      -1.63413386      -0.05761368
O       11.06159999       1.36571004       2.31928005      -3.86162994       0.57120323       0.10000545
O        6.16087994       7.93523003      11.21739994      -0.15915476      -3.18710211      -3.55185358
O        8.36215002       8.57807997      11.92904849       2.30842873       0.10113497      -2.35315180
O        0.15937605       1.90849001       0.06562185       2.15319823       2.79881097       2.82142747
O        8.38743003       7.74401001       8.89219997       0.99584043       0.97376801       0.48933034
O        0.35499404      11.90579112      10.26490000      -0.85430400       0.52877945      -1.90676578
O       11.22170003       9.96241998       2.13163997       0.96697370       0.56749026      -1.80985091
O        7.86334004       8.97718000       2.02589996      -1.18993401       2.48135337       3.77173231
O        4.66516005       9.35425000       1.46836997       0.87360183       1.11693984      -0.14747735
96
Lattice="12.00166088 0.0 0.0 0.0 12.00166088 0.0 0.0 0.0 12.00166088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.39681465 stress="0.038363638660080496 -0.004751700156627327 -0.0025254613052458795 -0.004751700156627327 0.046132282340441456 0.004612897488361602 -0.0025254613052458795 0.004612897488361602 0.02814672321674662" free_energy=-2682.3996404 pbc="T T T" config_type=melt 
Hf       7.58182003       1.70661001       6.96688001       0.01940790      -1.85078151       1.82271780
Hf       0.90406399       6.82245994       1.93753001       0.47735225       0.08331226      -1.06672086
Hf       4.41341996       1.83880003       1.23985006      -4.33654943       1.55732653      -3.30736246
Hf       7.06153999       9.25081996       0.34568396      -2.76307363      -0.76265475       0.76430767
Hf       1.05776998      10.03510005       1.85176998       2.63920140      -0.01081754       0.85267369
Hf      10.99390002       8.57367005       5.06900001      -1.79057706       4.94792606      -2.76990988
Hf       4.32093996       8.17072005       3.15002000       3.55152332      -7.70634230       0.47918954
Hf       9.87249999       1.73525006       4.16910995      -0.86915985      -4.45033259      -0.01109855
Hf       6.97030000       4.10825997       2.63498997       0.47172929      -4.33757619      -3.81976677
Hf       8.65941003       8.56678998       7.13245000      -0.61436396       1.50549090      -1.55062317
Hf       5.39520995       2.57293994       9.52833004       2.77479312       5.11147498       0.35274624
Hf      10.44670001       0.60964705      11.32650001      -0.25878251       3.96361072       1.88737050
Hf       0.53515802      10.49950000      10.18060003       0.97500575       2.22496755       0.59836744
Hf       7.63755994       7.02017002       4.35200002       1.64606049       2.51272799       3.73371987
Hf       5.23137996      11.42090003       6.40106999       1.50613175      -4.16176792       2.06386107
Hf       6.39208999       8.62884000       9.37206998      -1.14380308      -1.58229219      -0.77170289
Hf       4.53323002      11.12700000       2.40353002       0.31255044      -1.82267932       0.94399449
Hf       4.75067995       2.34467999       4.27916998      -2.14881067       2.32823935       2.00813205
Hf       9.67824003       7.33711000      10.72880001      -1.05422593      -5.18789243      -3.19858494
Hf       9.60547996       3.06940005       1.35828005      -0.09674243      -0.83315494      -3.77340798
Hf       7.94370995       3.78482001      10.73340001      -2.14680912       4.91354221      -2.98496022
Hf      10.96059997      11.73970003       7.16256001      -2.23250905      -1.62153876       1.89421918
Hf       5.64139006       4.56965002       5.99674003       4.00756292       4.31512534       6.42534539
Hf       3.25344996       7.44143996       7.38794004       2.16664513      -1.49763100      -0.23691499
Hf       0.61099795       2.94148995       1.35115994       1.75603277       2.39510940      -0.08319824
Hf       4.36666005      11.32230002      10.57809996       4.36569733       6.73947516      -1.18349016
Hf       9.94453000       8.75641994       1.66314996      -4.12596921      -1.79914046       1.32125388
Hf       1.17383000       0.95829398       4.61748996       0.21322668       0.73265551      -1.67779096
Hf       2.59548002       4.98251004       3.63882005       1.53001211      -0.11042509      -0.14224950
Hf      11.83978584       7.53578994       8.27458998       1.11847378      -2.36485785       0.62752835
Hf       1.91550996      10.52180005       7.00504997      -0.09790615       3.82607196      -3.11752775
Hf       7.53646995      11.15969996       3.49713000       3.19696321      -0.24349386       0.35572940
O        1.48623996       8.74785999       6.71899999       0.71275171      -4.17030380       1.49597635
O        7.97762004       6.40383997       6.28848997      -0.74867433       2.52649254      -2.05969182
O        4.87807002       6.44262994       6.56403994      -1.04262043      -2.34488539      -0.39965579
O        1.28949997      11.25643587       3.49971996      -0.59406815       0.99338641      -1.41659623
O        5.00806001       0.99243798       5.55358999      -1.13297916       2.39055192      -0.83799790
O        7.77474001       4.26950001       0.77728805       1.85961122      -0.89471450       1.81607913
O        3.21235999      11.46130002       1.23818999      -1.27657308       0.90008839      -2.74128197
O        5.08699002       1.11485996      11.52960003      -0.63119229       0.08474882       0.25780020
O        8.85503999       9.43719999       5.34492995       2.25492697      -1.18248494       1.05799924
O        6.91380002       9.52759002       7.37492004       0.52787772      -2.26547665       3.61882972
O        6.25696005      11.72100000       1.73187003       1.96770174      -0.67307442       1.58774830
O        4.32248002       0.95658002       3.16583003      -1.27498020      -2.06215457      -4.14391548
O        2.77202997      10.70559996      10.74089997      -6.09449091      -2.27310657      -0.99152312
O        0.88543705      11.22190001       8.41168003      -0.08969059       0.67756051      -0.65475097
O        0.11895902       8.79152000       9.69882000       0.06340265       0.12496720      -0.45629844
O        9.24163005       0.41240095       0.64752105      -0.61975762      -2.09859924       2.58152364
O       10.24340004      10.04840005       7.71865997      -0.72614734      -1.91884878      -0.96401616
O       10.62759997       7.36909995       6.38701004       0.87218964      -0.63741742       3.51342887
O        3.75678005      10.37790001       7.49998994       0.87041535      -0.17390402      -0.36130244
O        6.22689997       8.36945003       4.60296003      -2.15821099      -3.28969079      -3.00048456
O        6.09330996      10.29990002      10.66849995       0.28805007      -2.60685372      -0.06513905
O       11.31969999       6.52254996       9.81851004      -0.94626926       0.96238292      -1.31481060
O        4.75735996       7.82874004       8.87704995       0.37325006       1.74882921       0.03552129
O        4.16679003       6.16147999       2.49294995      -0.75531655       0.51491829       2.71392250
O        2.36316003       2.66279998       0.60414705       5.04350745      -2.53810846       1.28961552
O        6.50752004       2.91593997       4.34352997       0.37634286       2.12531305       1.44511603
O        4.27971006       4.22617005       4.96098002      -4.06358205      -0.90408964      -2.93388414
O        5.75126994       3.10899005       7.48925998      -0.17429993       2.15109576      -2.96564876
O       11.87737492      10.35760004       5.63832999      -0.36040161      -0.65838958       0.92537694
O        2.10154999       6.37586002       8.31489996      -1.81178248       1.57492835      -0.28100665
O        9.34459998       7.84919999       3.64411002       0.88694318      -1.20438357      -1.60246285
O        5.78807004       4.85897994      10.55839995       1.43785638      -5.23983330      -0.73114797
O        9.66926999      11.93569855       3.52358994      -1.54221745       0.25453748      -0.42828063
O        2.04021994       2.97482000       3.87282999       0.62814246      -2.11777553       0.21486136
O        8.42868999       2.49241000       2.94446996       1.11467713       2.25298340      -1.70847640
O        7.82029003       5.09320004       3.84057997       0.86163874       4.19075375       2.87801005
O       10.19840005       7.11520998       0.51274000       1.38343641       1.86218062       5.36178517
O       11.40250004       0.89041402       5.47138005      -0.18797839       1.93917385      -0.63126334
O        1.97914997       5.87630997       5.09914998       0.07234350      -0.89874624       1.01658682
O        4.33463998       1.25276997       9.04378003      -2.69305884      -5.14969087       0.26434570
O        9.23366994       0.67488196       7.23071996       0.92876159       0.75419788       1.36868804
O        1.43579002       8.30145006       0.77450702      -0.32242207      -0.19558228       2.02951214
O       11.07000003       4.27074002       0.89077599      -1.21772301      -1.22707954       0.52411435
O        0.28374303      10.46619995       0.13904800      -1.89411263       1.36988401       1.45093205
O        8.73443002       5.28491997       9.74244999       0.47039328      -0.05528179       3.09474613
O        8.19782004       1.18884000       5.16940002      -0.77430755       1.06503279      -0.36513135
O        1.52731996       4.75603006       1.71972003      -0.40201143       4.48405955       2.51264459
O        6.38413997      10.63179995       5.00128003      -0.27140084       2.65545406      -2.20758999
O        6.35935005       0.35311503       7.55317002       1.67501902      -0.02115035       0.57630137
O        3.51938000       9.78840999       3.27404997      -3.22249128       1.76693585       2.31011867
O        1.86736998       7.43530003       3.41714001      -0.09148760       0.23601227      -2.47305596
O        2.13159003       0.65869195       6.18152997       0.05269603      -2.35141252      -0.18108712
O        9.05696997       2.34887998      11.46270001       2.31848023       0.93505255       0.31505363
O        7.36825996       2.51173999       9.16225994       0.18702831      -0.61651580       1.04180765
O        5.28914995       3.36440003       2.07888005      -2.98643945      -2.18399429      -0.06449249
O       11.43370004       2.58905001       2.90406001      -2.80924956      -1.77910500       1.43008083
O        6.83283994       7.53295995      11.32719994       1.10227645       4.08479810      -0.86404753
O        8.92886004       9.33725004      11.83494293       1.17860377      -0.84396899       0.63681273
O       11.95010403       1.63228997       0.09633805      -1.74228434      -1.04902691      -0.61084456
O        9.09704004       8.01581005       9.09879996      -2.11200325       2.20209309      -2.96181168
O       10.76000001      11.93479999       9.57405997       2.03040665      -2.13251232      -1.06685255
O       11.43698694       8.59102001       2.86873000       3.49308459       1.40722854      -1.26347971
O        7.85840995       9.47893001       2.44577995       0.89796400       0.49854957      -2.36535009
O        5.14047998       8.72548998       1.54794002       1.79135797       2.21029387      -0.68780790
96
Lattice="11.99580571 0.0 0.0 0.0 11.99580571 0.0 0.0 0.0 11.99580571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.16332846 stress="0.04368883395954744 0.008091927520154711 -0.009851862500726363 0.008091927520154711 0.047361758756728455 -0.0149953228427486 -0.009851862500726363 -0.0149953228427486 0.048567742482190146" free_energy=-2683.17650644 pbc="T T T" config_type=melt 
Hf       7.41453997       1.45181998       7.14833997       1.48236037       2.82837998      -1.78669475
Hf       0.78151703       7.28892997       1.75104995       0.97984748      -4.99981463       0.72324126
Hf       4.03232999       1.49678002       1.06080997       0.24158047       1.80480353       0.76630139
Hf       6.84679996       9.36428005       0.61874402      -1.21592205      -1.05955668      -2.98574513
Hf       1.22528998      10.61159997       2.18922003       2.08687670      -2.87509851      -1.36598111
Hf      10.75830004       9.15671999       4.94991004       0.17241771       2.78447824       0.67943525
Hf       3.97171003       7.74465999       2.94815999       2.28628673      -1.62082087      -0.98507915
Hf       9.94047003       1.78632002       4.40618995       0.04700815       1.45081850       0.71665443
Hf       7.18579003       3.75133004       2.50375005       1.54934787       0.87089390      -0.57079288
Hf       8.58635001       8.68126995       7.14395994       0.12933472      -0.27220778       3.09761067
Hf       5.49009005       2.23811997       9.35414996       2.06035763       2.62022719      -1.95613721
Hf      10.23269997       0.41802096      11.67869970      -0.32874049       0.32216674      -0.18423218
Hf       0.30187001      10.66610004      10.05339999       3.04151738      -0.64083562      -0.62734171
Hf       7.74769996       6.97885999       4.58106997      -4.25843974      -0.57068611      -3.69312454
Hf       5.46298001      11.08470003       6.10355004       2.31233982      -0.01344730      -1.89235740
Hf       6.14662002       8.46367994       9.41323002      -0.13828725       0.14437555       3.50474831
Hf       4.99888004      10.92949998       2.75540994       1.64830495      -2.79495781       0.77726435
Hf       4.76775001       2.27384996       4.45418001       4.11115623      -3.69923058      -1.12906619
Hf       9.46626995       7.22748997      10.44360003       0.40396285      -3.80086337       3.79137160
Hf      10.10940000       2.75991005       0.96595002       1.01432604       8.04681319       6.83302990
Hf       8.14618000       3.90462996      10.60340000      -0.86298333      -3.98391541      -0.20961713
Hf      10.73179999      11.91195611       7.44838002      -1.22494394       2.09585213      -1.14948005
Hf       5.69616000       5.03218004       6.36085995      -3.70070299      -8.77855025      -0.14371641
Hf       3.09095002       7.48508995       7.72015004      -1.87739680      -4.98385519      -1.77114433
Hf       0.92175303       2.95094001       1.53472995       0.93335511       5.36595338       1.12541313
Hf       4.18759002      11.59509998      10.68680000       7.39325767      -0.19562567       1.11293681
Hf       9.95289001       8.75652995       1.79994006      -3.57429600      -0.70011745       0.00661637
Hf       1.21879005       1.33505004       4.42193996       0.35005746       2.17501113      -0.38691207
Hf       2.63103995       5.00129995       3.56302996      -3.33739505      -3.22852558       0.66320874
Hf      11.87562369       7.36059999       8.10021999       3.05617618      -1.83893635       0.60962649
Hf       1.86009998      10.61109999       6.62287006      -0.25342620       1.37521516       1.98905054
Hf       8.14333999      11.22609999       3.53096997      -4.01792369       0.32492253       2.31002569
O        1.54834999       8.63507998       7.53694997      -0.05425569       2.71339614      -2.38037029
O        7.16835005       6.00192997       6.28106997       5.83612011       4.20397321      -0.77261470
O        3.99307995       5.70454998       6.57777003      -1.59982204       3.92224019       1.74662715
O        0.92527800       0.44504799       2.64404004       0.47892410      -1.48517749       0.29625991
O        5.52274995       1.04144994       5.94782996      -1.87828236      -0.48962945      -0.37093796
O        7.86610996       3.87220002       0.56349206      -0.99348094      -1.39827057       3.81917730
O        4.33718996      11.38058270       1.01569998      -0.52757030       2.00466904      -7.43792289
O        4.99991000       1.51923005      11.10049995      -3.11112626      -2.00515950       4.07352524
O        8.44126002       8.84708005       5.31507005       2.29417616      -1.40464795      -4.77850773
O        6.75334004       8.84132002       7.06606997      -2.37808674       1.69403708       3.24625366
O        6.72115001       0.28964401       2.91188995       0.20451952      -0.15617828      -0.61937355
O        3.79352001       0.17779200       3.13415999      -1.54361015       5.91850933       1.31753452
O        2.81815004      11.16570003       9.73508000      -5.28929800      -1.63277308      -1.78323420
O        0.66565901      11.71715970       8.22980000      -1.00982898      -1.65010568      -0.56110546
O       11.91706092       8.93884005       9.30238997      -1.93831899      -0.30811143       0.75037509
O        8.94875998      11.53432467       0.64862101       0.79110815      -0.05819077       1.15262278
O        9.75794005      10.26539994       6.87363998       2.12627966      -0.01556933       0.29351058
O       10.98310000       7.68824995       6.05357995       0.15969194      -0.01476314       2.12961465
O        3.58235004       9.99137999       6.21932000       2.25279397       0.08324908       0.29817540
O        5.58152004       7.63833001       4.62953998       1.14306105      -1.94112944      -2.34408888
O        5.85026999      10.47390000      10.28420001      -0.07120519      -3.42492727       0.36712125
O       10.48659996       6.24089002       9.04893995       1.60899762       2.51982978       0.14048141
O        4.29728999       7.92663000       9.03720997       2.88153701       1.08322298       1.34354781
O        3.92310002       5.79104994       2.17777003       1.57557786       2.38185258       2.02536119
O        2.38118003       2.46212005       0.34203101       3.56687322      -2.74534370       0.80024346
O        6.53430994       3.30865002       4.91301994      -3.07385096       1.40564510      -1.94150185
O        3.69626006       3.60777000       4.80740995      -0.73596157       3.91131289       1.53117321
O        5.69309003       3.34465004       7.83613005      -2.18340472       2.90358957      -4.78650559
O        0.41819706      10.51089998       5.42013999      -1.74392335      -1.57553308      -0.60184988
O        1.66383996       6.43702000       8.70627004      -0.79383920       1.72735428      -1.97138003
O        9.29284995       7.29201002       2.89187998       1.65101222       3.66643432       1.70242527
O        6.37933997       3.74115004      10.18460003      -2.67516966       3.43021420       3.75165851
O       10.13230000      11.74519869       4.09931001      -2.30749830       0.89532937      -0.51558600
O        2.11211998       2.89891996       3.27723996      -1.34348580      -2.05394769      -0.87201335
O        8.75034995       2.54310997       2.87874998      -0.05495530       0.07329453      -0.19173471
O        7.81484997       5.64451002       3.03553000      -2.61080680      -2.49505190       1.90468874
O       10.79130002       7.68173995       0.54576106       3.44069771      -0.87018571      -0.25639627
O       11.67760005       1.28007998       5.81471994      -1.46227915      -0.31921836      -0.58298535
O        0.99107295       5.08808997       4.85440004       1.80547128      -0.10396484      -1.56224951
O        5.22048995       0.49416002       8.49820004       0.59306445      -1.38894185      -0.01573782
O        9.08965000       0.81556496       7.94754997       2.70654359      -2.03536759      -0.34918336
O        2.07451002       8.46902995       1.34472994      -1.62403257      -1.46272358      -1.51235982
O       11.07789997       4.41440996       0.82908903      -1.27531982      -3.08989052      -0.56812134
O        0.69292200      10.40429997      11.98795973      -0.74369122       1.73244456       1.47779106
O        8.85536004       5.51495004      11.21740004       1.67571294       5.58059168      -2.09225855
O        8.65074998       2.42328999       5.84196998       1.75568189      -1.85571859      -1.12827302
O        1.43917004       5.01641995       1.51789995      -0.23834939       1.64889827       2.01108867
O        6.02139004      10.27719997       4.26636996      -0.87823618       0.50661584       3.52718721
O        7.48193001      11.76020569       5.75189995       0.30238041      -1.45192227       0.66159107
O        3.03818995       9.79464002       2.75175002      -0.05145791       1.11355162       2.02307578
O        2.26978002       6.90257998       3.56619997      -1.88932812       4.03845199      -0.37624905
O        2.65790995       0.59516194       5.34484004      -1.09702395      -0.98715063       1.43958284
O        9.19435995       2.11507995      11.46749999      -0.29008806      -2.05350308      -4.03915131
O        7.57529996       2.62876998       8.84645999       2.36448497      -3.83112811      -1.11815058
O        5.31532004       2.45380000       2.21684997      -0.29352969       1.24514522       0.62126622
O       11.36500003       2.67764005       2.78262003      -1.61896089      -2.20525155       3.07641275
O        6.49481999       7.60017998      11.32100001       0.15561079       3.68255688      -3.40229586
O        8.67992006       8.97695996       0.29143198       1.35385200      -1.76402496      -2.06081519
O       11.80985873       1.77633999       0.42163806      -3.34144578      -3.21922874      -1.96236646
O        8.33460004       7.53997004       8.97369002      -2.55874722       2.66771702      -1.38200480
O       10.53909996      11.56680067       9.99146996       1.21727077      -1.09788714      -1.53800342
O       11.63869273       9.36409004       3.07639995       0.72501933      -0.54041872      -1.83101157
O        7.66081998       9.77972000       2.35033006       1.94896814      -0.23296171       1.02990304
O        5.44355004       8.64585005       1.66904998      -1.84457359       0.45700496       1.27895188
96
Lattice="11.96986257 0.0 0.0 0.0 11.96986257 0.0 0.0 0.0 11.96986257" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.48758591 stress="0.08060999017418692 0.004723428804135999 0.0008460648922233981 0.004723428804135999 0.02503869512212021 -0.002822109679607179 0.0008460648922233981 -0.002822109679607179 0.026248052832653097" free_energy=-2685.49134494 pbc="T T T" config_type=melt 
Hf       7.87916000       1.93722997       7.68081998      -1.65210903      -2.48755699      -3.16856954
Hf       1.34451003       6.82136996       2.43664998      -2.94975440       3.16100855       1.33800396
Hf       3.73112000       1.63148006       0.85410799      -6.18423807       0.05357999       2.79022697
Hf       7.56051999       9.28085006       0.41673699      -3.02123827      -2.59361868       0.26439430
Hf       0.88904203      10.71549997       2.47461994      -1.42134246       1.47797291       3.37220261
Hf      11.28259998      10.05560001       5.37862998       2.51124871       0.02377025      -3.26655360
Hf       4.22424997       7.48751005       2.53470997       0.62755986       4.95504902      -0.68065538
Hf       8.82341997       1.97458995       4.33986005       1.13008271       0.50213179       2.58990446
Hf       6.33770995       4.38497996       2.23891994       0.87132062      -1.67959855      -0.05385666
Hf       8.57858002       7.67153998       6.62215997       1.85352351       3.40831737       4.61964918
Hf       4.27539001       2.73700005       9.39465999      -0.42360062       7.38817087      -4.58862278
Hf      10.83969999      11.02570004      11.74134054       4.35220198      -0.67977551      -3.36461040
Hf       1.50662996      10.15739998       9.72775996       0.10479575      -2.35347633       0.61574387
Hf       7.63587997       7.08177001       3.53980999      -0.09614238      -1.68285276       0.00581131
Hf       5.98785002      10.96430003       6.29211997       0.31790463       0.69205764      -0.89179139
Hf       5.92770996       8.90361003       9.60758996      -2.43646312      -6.46970601      -9.48867858
Hf       5.18241999      11.09139998       2.09968997       1.82440092      -7.09257619       3.08598272
Hf       4.26206001       2.08228005       4.15404995      -1.89797392      -0.84522404       0.11036503
Hf      10.48509999       5.69397002      10.33740002      -2.50831813       0.97712308       1.11284787
Hf       8.57911998       1.66908003       0.74645894      -5.53965810       7.84489602       2.64160655
Hf       6.92408000       4.56280999      10.87670003      -1.00784129      -2.11815638      -7.44904451
Hf      10.91319997       0.62288903       7.63184995       3.32739826      -0.88419366       3.27212483
Hf       5.64113995       5.26145998       5.52481001       0.11898779       5.94540631       3.29801761
Hf       3.54566996       8.11776006       6.92227997      -1.12714541      -0.70264387       3.96241023
Hf       0.11065599       3.21415995       2.24879999      -0.57835729      -0.87368707      -3.83669758
Hf       5.27256000       0.02801080      10.33659996       1.40509900      -1.16886963      -0.81589789
Hf      10.82960006       8.08021000       1.47748000      -6.56957792       0.68009339      -1.47517208
Hf       0.42402903       2.42526006       5.68511005      -3.92571587      -2.09690858      -2.66901691
Hf       1.98010003       5.00235998       4.75163002       1.17645992       1.16268411       3.35226336
Hf      11.83121062       7.29103002       7.94488999       4.19660376       0.76959928      -1.05138428
Hf       2.55215999      11.29839996       6.42340004      -1.51613922      -0.32351592      -0.23385598
Hf       8.50858996      10.35940003       3.68658002       0.52491313       3.05136094      -0.11124570
O        0.80726106       8.35658001       9.22991004      -0.91964344       1.00491546       1.23502367
O        7.74034000       6.24176994       5.78549997      -0.44893669      -0.89530452      -0.83309279
O        5.06637002       7.06647001       7.18286998       0.36978730      -0.58614177      -0.90644152
O        0.27672204      11.65822456       4.24366006       0.75965963       0.92231141      -4.21894276
O        4.12121004       0.74451300       5.64168997       0.65245396       1.25466350      -1.74509197
O        7.49504005       4.61417003       0.49645496       0.22401046       0.90192943       7.90575290
O        5.96255004       0.00859831       0.57492303      -2.08657599       1.23677843      -1.65560938
O        4.27406004       1.89230001      11.10590003       0.85382647      -2.52392260      -1.50366745
O        8.30315001       8.63685996       4.60020001       0.13324407      -0.94417649       1.85810928
O        7.34405005       8.76681006       7.91143997       0.16182600      -0.48657765      -1.30027671
O        7.26039005      10.65210004       2.26706001       2.92364491      -0.10331828      -2.91829132
O        3.68303000       0.23328795       2.45634998      -0.36195792       3.52376330       0.35000822
O        3.66822998      11.18599996      10.43089997      -1.02223411       0.59594932      -0.00273062
O        1.88016006      10.30840004       7.90642998       1.37009650       2.44738317      -2.21229685
O        0.84030805      10.60210001      11.42262762      -0.65942987      -1.36155085       4.02672963
O        9.45742002       9.42965006       0.20350299       2.48856609       2.96726967      -0.23754497
O       10.59350002      11.03920001       6.78063999      -1.91109839      -0.30222136       0.46137417
O       10.81650000       8.43897001       6.35894005      -0.94832559      -1.17071423      -0.96187848
O        4.00406003       9.94773994       6.12024005       1.13151246      -0.27553436      -0.21590022
O        5.66475996       6.98209002       4.53837004       0.37439267      -0.35629341      -3.38910086
O        6.23255997      10.24339998      10.64310002       2.16409390       7.03085972       5.14211445
O       11.71993555       5.54589995       9.00603004       1.33288268      -0.28950708      -0.38919236
O        3.85725996       8.74621998       8.96142003       1.47081822      -0.40487010      -0.69913993
O        5.32479995       5.98133003       1.93503996       1.02351059      -1.12438124       0.20579497
O        1.71927002       2.76764996       1.10597006       0.25591212      -1.64512379       0.95604474
O        5.49027995       3.79360005       4.37729005      -1.56987299      -3.40199349      -2.68327520
O        3.71075998       5.44343002       5.81425996      -1.62175904      -2.20250846      -2.41717316
O        3.05955002       3.44992997       8.09924005       1.25181325      -2.28617673       1.14564758
O        1.23590004      10.30910004       5.53020004       1.52360848      -2.76303896       0.79634464
O        1.53582996       7.27302998       6.81972003       1.81576950      -0.32189123      -1.23560026
O       10.65619996      10.04289999       3.30613996      -2.15264095      -1.14598224      -0.03855251
O        4.59749003       4.53806002      10.28530000       3.73824294      -2.31961835      -0.22984333
O        9.30319995       0.15290901       4.43393000      -1.36105978      -1.18328171      -1.78968203
O        2.42477995       2.72962996       3.75422997       0.90833354       1.22509954       3.30007699
O        7.63981997       2.29677005       2.74571004       1.18426405      -0.70304746      -0.87894667
O        7.74144996       5.01235996       3.40480000      -0.90576399       2.22192147      -0.57230086
O       11.11269999       7.18084995       3.02902005       1.96555958      -3.28217705       0.96384509
O       10.40040004       1.96974000       6.32615005       2.29604840       1.18346431      -1.10612121
O        0.32630097       4.36098997       5.78232999       3.27474794       0.18393064      -1.28983544
O        5.54513005      11.12089995       8.07174001      -0.50724987       0.93101688       4.58530546
O        9.41691999       1.21399998       8.60776003      -2.32570331       0.73198855       0.94671031
O        2.69411000       7.25078998       1.29752006       2.16103817      -0.75128502      -1.38939390
O       10.52490002       3.55339004       0.82854395       1.26998168      -1.54378704       2.31664277
O       11.87849996      11.77082363       1.26492002      -0.07118912      -0.08856265       1.38965469
O        8.69744997       4.97965997       9.96104001      -1.84498418      -0.61315134       0.51877635
O        7.85511003       2.96158005       5.92208005       0.42919727      -0.73376624       0.50574298
O        0.98239200       4.96374006       2.91167996       0.30761244      -1.15823875       0.71186322
O        6.39632002      10.86679999       4.35805005      -0.34739214      -0.15315607      -0.91038919
O        7.58885002       0.30741695       6.23868004      -1.29871845       1.50470758       3.00074353
O        3.53038001       9.60161006       2.65047997       1.40080714      -0.05596682      -0.83733809
O        2.73010996       6.98938996       3.82788006      -1.67863254      -1.90190812       0.45725607
O        1.07637002       0.97852896       6.78529004      -0.45721173       0.42177970       0.70585399
O        7.50064997       2.36246006      11.31490006      -0.08642402       0.70495485      -0.58362719
O        6.08690997       1.86450994       8.71709000      -0.14872803       0.50762584       0.41747287
O        4.69365998       2.88221998       1.67107996       2.90889884       2.32756965       3.19297359
O       11.20289997       2.20985999       3.82122002       0.41052500       2.06262145      -0.38942419
O        7.07777004       8.03385994      10.87280001       0.51910578      -1.19372878       1.63737397
O       10.53530004       7.08004001      11.74972160       1.65138263      -1.52200153      -0.53754547
O        9.83717995       0.62848506       0.25308503       2.87885933      -3.55796489      -2.58309753
O        9.97483995       7.22663994       8.22240000      -4.93943254      -1.00288805       0.60855758
O       11.67810004      11.36861554       9.67439006      -1.69526896       0.90531174      -1.49241699
O        0.51681294       8.82610995       1.96410004       3.93050136       1.04942001      -0.33895484
O        8.79922002       7.72679000       1.95639994      -3.41471179       0.83655869       1.21719213
O        5.84713004       8.77946005       1.48996001      -0.21847500      -0.36889692       0.64782883
96
Lattice="11.95431192 0.0 0.0 0.0 11.95431192 0.0 0.0 0.0 11.95431192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.97249013 stress="0.04773932784751818 -0.005743932616745371 0.01840161679258477 -0.005743932616745371 0.045527279716251375 0.00698515201427161 0.01840161679258477 0.00698515201427161 0.02915629814687657" free_energy=-2682.97547948 pbc="T T T" config_type=melt 
Hf       8.05643004       1.60696998       6.94714999      -3.21153252      -1.28328724       3.09020565
Hf       1.31908994       6.54222003       2.79886998      -1.66819760      -3.78936889       1.34453634
Hf       3.46455995       2.05029001       0.45714795       1.33829855      -1.50045703       3.01704084
Hf       7.21736000       9.24796998       0.38185898       3.69016550       5.70574025      -1.06559791
Hf       0.68190097      10.29090002       3.21066997       2.51052226       3.32713123      -3.63709756
Hf      11.38010006       9.00834999       5.39596003       0.12027947      -5.12543820       5.14088108
Hf       4.86425997       7.53347002       1.91818004      -0.27324528      -2.76828060       4.52568714
Hf       8.99670003       2.22774998       3.84085001       2.83375242       3.64589938      -2.01376693
Hf       6.07074997       3.51194995       2.30488996      -0.82420857       1.16627705       0.05885453
Hf       8.72015005       7.70121997       6.89374004       3.96839915       0.42359035      -0.55541665
Hf       3.86544995       3.37853003       8.46301998       0.69520894      -2.16384221       6.20371569
Hf      11.19729998      11.65812495       0.12135205      -2.44424364      -0.04800631       3.52661321
Hf       1.37902002      10.19860006       9.31154003       0.91829271       1.33741184       1.37293817
Hf       8.59305002       7.38838998       3.42282996      -0.74108016       0.99250058       2.94331031
Hf       5.29736003      11.90189226       6.54174998       1.75632032      -3.23166623       2.19772802
Hf       6.31549000       9.04325000       8.88736996      -3.68685519       2.65472881       3.40706091
Hf       5.48878000      11.31050002       2.64223000      -4.52814724       2.20748157      -0.05439812
Hf       4.37436999       2.25846001       4.87102001      -3.66266960       1.65832047      -3.85799434
Hf       9.04030996       6.90170998      10.00229998       5.73304643      -1.04365456       5.06837826
Hf       8.62833998       3.07714999       0.61819895       3.57455625      -0.94107364       4.72167001
Hf       6.60389997       3.79901004      10.62900000      -1.54727145      -2.55747548       3.98512111
Hf      10.67769995      11.69981992       8.12427997       0.69063629      -1.75306718      -0.02279535
Hf       6.21064997       5.75793002       4.83426995      -0.52977777      -0.01319300      -3.75255080
Hf       3.34478001       8.07039997       6.95564998      -0.89051481      -2.34218004      -0.72318658
Hf       0.37880298       2.24913003       1.98154005      -2.15508485       3.46675684       0.69544130
Hf       4.37809006      11.32829999      10.30869999      -2.97870689       3.52497895       1.01261123
Hf      10.59500002       8.63180996       1.21824002       1.27618626      -2.24590825      -3.56881762
Hf       0.10025795       2.33690994       5.77215003       0.58310933      -1.36399652      -2.77043542
Hf       2.57193997       4.75230999       6.19148004      -1.53474427       1.27730490      -4.45958536
Hf       0.14118903       6.83205997       8.26411995      -0.42808930      -2.48071234       0.86295150
Hf       2.35103002      11.28670006       5.56757003      -1.44758104       3.38898290       0.07100590
Hf       8.77909999      10.63420000       3.73841004      -2.44392158       5.38454235      -0.46867043
O        1.20753003       8.42805995       8.12060999       2.58088228       2.13125930       2.19102676
O        7.81176998       6.30682002       6.01513003      -0.57116866       0.28001929       0.92512532
O        4.83226999       6.61673006       5.88391998      -1.41630552      -0.59494858      -1.33199711
O        2.31249003      11.52240000       3.67925999      -0.23558635      -2.88022998       0.70451988
O        3.67988006       0.76348604       6.48457000      -2.43600330       0.73584876       1.19600336
O        7.73682004       4.38816001       1.71102999      -0.58542658      -1.31388084      -3.95705296
O        4.01111001       0.09279798       1.34557998       2.53916672       0.62754717      -0.82172954
O        3.90189996       1.49239005      10.62160004       1.06578115      -2.26780083      -1.57056722
O        9.35680001       8.55868006       5.23208996      -2.47404964       0.43033199      -0.43412991
O        7.88907995       9.16136996       8.01740997       0.74416286      -1.08314134      -2.95743548
O        7.26241006      10.91249997       2.18873003       2.89528576      -1.36655930      -0.58614743
O        4.88412995       0.32988199       4.63365005       1.44679956      -2.00245277      -3.14789094
O        2.65832995      10.56479996      10.96680004      -0.12920018      -1.57119669      -2.60001906
O        2.55446001      11.20229999       8.34660996      -0.95926754      -0.55563798       0.00604272
O        0.20548195       9.78555001       1.33184005       0.22714356       0.89089720      -0.47482442
O        9.44070995      10.31020002       0.14574601       2.27235569      -0.36170570       1.01496775
O       11.51799998      10.03460005       7.33550996      -2.93109337       2.83960024       0.91338619
O       11.28620001       7.13339996       6.49084996      -0.51074677       1.09919338      -1.82654173
O        4.20252999       9.74058004       6.73264994      -0.15231341       1.79195503      -2.39899418
O        6.63968999       7.74348002       3.60330002      -0.10478952      -0.54188120       0.74075571
O        6.08320003      10.60199999      10.80099995       0.74559841      -3.12230773       2.39616898
O       11.07629999       6.03665006       9.88642002       0.33536352      -0.51683229      -1.37598242
O        4.44773994       7.40998998       8.16712996       3.57309863       1.94136551       3.92808969
O        5.50137996       5.47948995       2.68986997      -0.92627771       3.22688576       0.43156109
O        1.45332001       1.69844999       0.48896603       1.68978680       0.51102288      -0.30707074
O        5.80806999       3.70461999       4.27230001       0.15420594       0.27560787       3.42541333
O        4.35744998       3.29521995       6.52524000      -2.22466899       4.02022307       0.48989144
O        3.13475005       4.25159001       9.94194003       0.70633986      -0.61785366      -2.36789927
O        1.09204994       9.73345001       5.58541005       4.26397197       1.84154481      -1.14075896
O        2.16377003       6.11460999       7.66343000      -0.42039164      -1.29052212      -2.55559227
O       10.75710001      10.14150005       3.97820995      -0.00507159       0.37659947      -1.33779053
O        5.43112005       3.28421003       0.44873606      -0.34590940       0.95597901      -3.96118549
O        9.88594005       0.59815205       3.68469000      -2.43080317      -3.34734062       0.94494023
O        2.47849000       2.57825997       4.56285004       1.63912938       0.11769949       0.57627610
O        7.59002001       1.91820001       2.54159000      -0.73814029       0.93820725      -1.03435583
O        8.30541995       5.69776002       3.39293999      -0.37071852      -2.98910471       1.55441620
O       11.38699996       7.36862006       2.66262000      -3.35276701      -0.33218341      -1.76003125
O       11.53280001       1.22240000       7.41247995      -2.03986280       0.74234186       0.85744638
O        1.37081003       3.38356996       6.67258000       0.77995255       1.95849746       2.74911890
O        5.32608994      10.96840001       8.60506996       1.15766597      -1.32770770      -1.92620334
O        8.84624999      11.82055787       7.24946999       1.94690786       0.27970687       1.06555377
O        2.89660999       7.06923005       1.88584004       2.15361697       0.46627034      -0.92482276
O       10.03339996       3.55686995       1.96525995       0.19108000      -3.42089322      -0.92393079
O       11.95097452       0.25055903       2.17541998       0.29331488      -2.05289989      -0.26772840
O        8.01039004       5.10430996      10.53730003       1.08628175       1.88037418      -0.77482818
O        8.22137002       2.87750999       5.70540002       1.40670596       0.48035374      -2.76856724
O        0.79690205       4.09892005       1.97984995       1.03500397       0.53747843       0.30699053
O        7.35348996      11.52029999       4.82490996       1.60544133      -1.21443228       0.23386312
O        6.09486003       1.62534005       7.27180997       2.25481567      -2.00291814      -1.29835789
O        5.07374004       9.48556002       2.11320998      -0.60140040       0.28556589       0.46984552
O        1.68359998       5.35263999       4.44102999       1.49597030       1.43681104       1.75732439
O        0.72909396       0.58209095       5.40349005       1.62904522      -1.90541828      -0.13539847
O        7.60835003       2.13433994      11.11069995      -0.52197468       2.36942223      -1.67605159
O        5.70417004       3.52275999       9.05662999      -0.87873037       0.07474657      -2.20843523
O        4.36422999       2.47019000       2.40356002      -0.93424721      -0.95354374       1.06460171
O       10.95669996       3.13501997       4.27653005      -0.16778085      -2.36177771       2.14122869
O        7.64758002       8.61980998      10.45200003      -0.78980922      -1.98526964      -0.93806261
O       10.12869997       7.59861994      11.59062398      -1.56000428      -0.12275671      -0.85800291
O        9.96408001       1.05565994       0.38148206       0.74660247       1.44736963      -0.57202947
O       10.19900005       7.54927995       8.54109000      -5.49517125       2.03979377      -1.99625784
O       11.80870493      11.63750006      10.19639999      -0.00711847      -1.83660823      -3.67028515
O        1.21046996       8.33416995       3.50798004       0.96729325       3.12339014       1.99129335
O        8.83413000       8.53829999       1.87257996      -3.68020092       1.35692004       0.61384776
O        6.28468996       7.75854999       0.72825202      -0.32467278      -3.08106414      -2.09817841
96
Lattice="11.91203688 0.0 0.0 0.0 11.91203688 0.0 0.0 0.0 11.91203688" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.71697056 stress="0.016688377462810124 0.004585776670696505 -0.0011192475702863534 0.004585776670696505 0.031246987828971323 0.001746034927536998 -0.0011192475702863534 0.001746034927536998 0.025023182269368942" free_energy=-2692.71697056 pbc="T T T" config_type=melt 
Hf       8.15294004       1.54667995       5.94301002      -0.86564683       0.38793786       3.22454390
Hf       1.27859003       7.12711997       3.54578002       0.43728652      -2.77525140      -1.54532843
Hf       3.10652997       2.01894004       0.18256400      -1.59429245      -2.89982099      -0.78006643
Hf       6.19044995       9.69812002       1.15520003      -2.15419141       2.27520336       0.02171077
Hf       0.40599903      10.57380006       2.32458004       3.15361960      -1.10659056       2.72295979
Hf      11.46739997       9.29576001       5.32703002      -0.83567398      -1.23084276       2.60376640
Hf       4.88604998       6.98166995       2.72817998       6.17186892      -0.14494059       1.10370942
Hf       9.59794003       3.22272999       3.85911996       1.76754265      -1.78455985      -3.12853205
Hf       5.95518996       3.33132000       2.08365004       2.09641860      -6.06516518       0.73994058
Hf       8.85292003       8.18372002       7.44429999      -1.83685205      -4.90589452      -0.52405106
Hf       3.86494994       2.58802998       8.84972999       0.61825232      -0.87729999       7.50977344
Hf      10.15529995      11.42970004       0.19759306      -3.65647668       4.33755962      -2.44939765
Hf       1.06091995      10.01709995       8.50083000       5.51278917      -0.90008590      -0.60590229
Hf       8.32825996       8.27833995       3.64985001      -3.17086571       3.14929362       5.64739417
Hf       6.59371004      11.11180006       7.22731997      -1.00190513      -1.06539147       3.85409352
Hf       7.18991999       9.53868003       9.91949999      -5.25682829       0.13499589      -0.47249716
Hf       3.93516997      11.07310000       2.80432005       0.71407492       2.34671265      -2.69995864
Hf       4.66639000       1.76854998       5.58248996       3.62120016       0.76404059      -0.95294042
Hf       9.56736005       5.50239998       9.57980003       0.71372126      -0.16652823      -1.16125036
Hf       9.13274998       2.61231005       0.30844802      -0.21514147      -4.63168782      -8.69453142
Hf       7.47167004       3.09196000       9.53363004       0.40648449       0.49875957      -0.36792210
Hf       9.90199001      11.03130006       8.47010004      -0.98262752       3.76063666       0.89418358
Hf       7.05594996       5.42691995       5.46957004      -1.25107796       0.88831319      -1.91950010
Hf       4.28214998       8.02365000       6.94960001       1.18860047       2.34141081       3.60491268
Hf       0.45813205       3.86501999       1.87366000      -4.84409756       1.35832596       1.77191729
Hf       3.95146004      10.74000002      10.26650001       2.54342513       0.32512273      -3.45812647
Hf       9.56461003       8.22609995       0.52297701      -1.36815859       1.07420793      -2.99316384
Hf       0.96547404       2.97872001       5.31670002       3.95450886       1.76720289       0.24500574
Hf       3.41967002       5.14447996       6.12715998       0.68735268      -2.08745848      -0.24376229
Hf       0.59053506       6.01013006       7.83009001      -2.57953324       2.75575136       2.43774467
Hf       2.72245005      11.25210003       5.56051999      -0.77709488      -5.70972108       4.24145522
Hf       7.84985005       0.09347804       3.25063000      -5.31955880      -2.29727372      -5.28809523
O        0.95545805       7.96316997       8.35337006      -2.43953701       1.61844673       0.01223154
O        8.05050998       6.62610006       6.40198997      -1.60182537      -1.44638733      -0.84808275
O        4.92052997       6.31516004       5.60480001       1.05682441       1.65294612       1.56353729
O        2.03246997      10.92449996       3.65936999      -1.66042028      -0.18305752      -0.88061727
O        5.28009004       0.46759200       7.05784004      -4.09705571       4.05409072      -0.75809460
O        8.86289005       4.09063003      10.85020006      -1.40156411       0.78340798      -0.56775891
O        3.07373006       0.12343002       1.17407001      -0.61385451       0.20897290       0.47295455
O        3.28831004       0.76755603      10.18180006       3.75640021       1.08226280      -0.21656549
O        9.22685995       8.73873005       5.56542001       1.12637152      -0.09590295      -4.14355652
O        6.46183998       9.24718999       6.81728003      -0.30246949      -1.19873235      -0.64227551
O        5.60392996      11.68358188       2.05281001       2.48273950      -1.55116872       0.48070826
O        4.48260002      11.77271691       4.78610001      -0.30735587      -1.25517476      -2.15020374
O        2.12803000      10.65199996      10.38219995      -2.47049619      -3.70323034      -1.61040634
O        2.82335000      10.89110004       7.51049006      -0.77699183       0.26480933       1.53008564
O       11.01780003       9.67423996       0.11575903      -1.34481152      -3.00877909       1.62309524
O        8.39246001       0.36460398       1.37564002       3.45787176      -3.22020792       0.68786205
O       10.29059996       9.55482001       7.35672996       1.62870322       0.80647196       0.12558873
O       10.19290006       6.58608002       7.55447001       0.44929644       1.54250354       2.26211286
O        2.96122004       8.77064002       5.95672995       0.97140955       0.24258440      -1.40662551
O        6.77288006       7.25709995       4.10398998      -0.70979106      -1.61763397      -0.31783363
O        5.72296003       9.82588996      11.07390001      -4.80951923       0.79358414       4.04944020
O       11.45250004       5.33852001       9.60858999       1.45195497       0.11417463      -2.23292202
O        4.75027004       9.24320005       8.86798995      -2.45143059      -0.65729955      -1.54266094
O        5.41148004       5.05621998       2.41799006      -0.87760696       2.51353613       0.38951747
O        2.13646003       3.31913005       1.73486000       2.71090585      -2.24119231      -1.86590142
O        4.74347005       3.80866998       5.50869001       0.19070265      -0.13196328      -1.04610663
O        3.37036003       3.59444998       7.42405000      -2.20401587       0.10082939      -1.24833708
O        2.40532995       2.91628998      10.44550004       2.34320242       1.53415060      -0.80840540
O        0.83584202      10.48900006       6.37088002      -3.44763407      -1.55207447      -1.35300530
O        2.58980999       6.54963002       7.69461000       2.13684358      -2.89261846      -2.80798507
O       11.06779997      10.41120004       3.83080004      -0.84984856       0.81900368      -0.46692457
O        4.80981998       2.23511004       0.92466900       1.28766064       2.36341441      -0.06565255
O        9.14255001       1.17529004       3.99531003       0.56555469       1.88633071       1.05000347
O        2.28899997       4.63774000       4.65768004      -2.55786134      -1.86806223       0.53945683
O        7.85946997       2.45473000       1.53593005      -6.31355623       3.61785482       4.80725742
O        8.34279003       4.53575998       3.69784003      -3.02251913       2.47280098       2.08220536
O        8.84718998       7.50719995       2.16341994       3.38543836      -2.84262263      -3.66612281
O        8.55587004       0.61268097       7.67286005       0.91131052      -1.30552889      -0.66717650
O        0.39739699       4.18797996       6.57896996       0.12263572       0.86956636       1.01269317
O        6.23717003      11.41749997       9.22939996       2.06705372      -1.76806400      -0.61008786
O        9.01452003      10.08869999       9.86261001       2.89612706       0.83256647      -1.00201639
O        0.68011501       8.69254006       2.73003003      -0.24472302      -0.33810623      -1.33758265
O       10.25350004       3.48517003       1.37888998       6.73712894       3.02937444       5.18049600
O       11.72804582      11.80448989       1.09201001       0.66977605       2.44758314       1.36209389
O        8.53856995       4.21084000       8.24230997      -0.28632308       0.09862699       1.82795386
O        9.52319998       2.99470001       5.68013995       0.03876938      -0.09640593       1.40857940
O        0.42293496       5.64153995       2.56251999       0.00334988      -0.33017895      -0.51805277
O        7.25787995      11.59499790       5.52457995       2.93645918       2.48298014      -5.14802773
O        6.59905997       2.57793000       6.48310999       1.39693151      -0.71945902      -0.81293868
O        4.42226996       9.31318005       2.25586998      -1.54770944       0.13885720       1.49259814
O        3.14129001       6.88201004       3.10497998      -3.34479798       0.08777970       0.71930479
O        2.53587003       1.14549994       5.49119003      -1.85091914       7.47338516       0.53120699
O        8.13262001       1.66188996      10.61350002      -2.10478516       1.16872672      -1.40247773
O        5.46245999       3.77657002       9.43610000      -0.20543396      -3.21985328      -0.40629936
O        5.89628005       2.01681005       3.66975002       0.32306726       0.60970914       0.58141732
O       11.72041985       2.83893000       3.81347005       0.00739059       1.41224116      -1.70044019
O        7.74002000       9.54042002       0.00655567       6.53926515      -2.60070675      -0.18715131
O        9.57926005       6.80410996      11.22159998      -0.20033862       0.87146431      -0.30563813
O       10.47000000       1.19261002      11.16160000      -0.42509126      -1.54381723       1.63598278
O        7.15166996       7.85785005       8.93537003       3.78425838       0.06019194      -0.60718121
O       11.62802092      11.18419999       9.15232002      -0.72967579       0.87711645       0.14802196
O        0.15165703       7.28487000       5.04504995      -0.90018674       2.22700974       2.64057608
O        7.71181003       9.82455998       2.51036004       1.34857746       0.98284771       3.53129405
O        5.88036998       7.84599996       1.39318002       1.43904532      -2.27093676      -1.73524600
96
Lattice="11.90645602 0.0 0.0 0.0 11.90645602 0.0 0.0 0.0 11.90645602" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.38649278 stress="0.026155697609090964 -0.007938566563060412 0.012740843640451655 -0.007938566563060412 0.02678047536892382 0.010314098667691658 0.012740843640451655 0.010314098667691658 0.03892350738388705" free_energy=-2690.38649278 pbc="T T T" config_type=melt 
Hf       8.27332003       1.97046001       6.20964997       4.29572962      -2.90531398      -7.37475943
Hf       1.39657002       6.80360996       3.41814004      -0.01065444      -1.05269376      -1.93028989
Hf       3.09437005       2.17020998       0.19393295      -0.69377058       3.05822608      -1.18665267
Hf       6.25120005       9.45867000       1.22887997       0.26817993       2.33751988       1.59928432
Hf       0.13408396      10.52050001       2.85616996       0.74194212       0.28051724      -2.04901027
Hf      11.19000003       8.96848001       5.62153998      -0.03380655       5.18621579      -3.11384793
Hf       5.29099998       6.97666006       2.58303003      -0.24940492      -0.37963123       2.99583371
Hf       9.68347996       3.15903996       3.72812998      -1.85346621       3.67296860       1.43134429
Hf       5.86640994       3.32514002       2.64726000       0.82752072       5.01513485      -3.78285888
Hf       9.08720000       7.52764000       7.38736004      -3.06196553       0.49674251      -2.08640856
Hf       4.09818002       2.54408996       9.47545000      -3.22883718       0.80903986      -5.54759406
Hf       9.64814005      11.62510003       0.10406302       0.52802179      -1.27359251       3.83508799
Hf       1.17079004       9.88010996       8.58395994       3.48766247       4.39708626       0.72487107
Hf       8.31787994       8.19454001       3.68334004      -0.45290772       1.84434735      -3.31730583
Hf       6.63027006      11.12439998       6.90129005       1.15111673      -0.96635756      -1.78114328
Hf       7.03204996       9.45658994      10.25409996      -1.98720538       2.52417417      -6.31050850
Hf       3.84400004      11.18459998       2.39252995       1.45372527       0.78156703       1.80676640
Hf       4.61653996       1.87053996       5.22382994      -0.00987952      -3.40645429       3.78072348
Hf      10.18479998       5.20656999       9.76527005       1.91090781       0.33617321      -0.17783747
Hf       8.61769998       2.65899000       0.26797099      -3.08625157       0.53766347       0.81694503
Hf       7.72850001       2.69995000       9.10112996       1.91598604      -1.69239048       2.96254818
Hf      10.00270002      11.42340003       8.60762998      -1.77547953      -0.90494797      -1.69612419
Hf       6.77861998       4.90866998       5.69781000       2.03330875       2.49183824       0.26630187
Hf       4.52478000       8.50171003       6.98337994       2.01845239      -5.83261729      -4.10995731
Hf      11.52802503       3.59484995       1.18911003       3.65168233       1.96825589       1.21277438
Hf       3.85277998      10.84559996       9.36651998      -0.50592923       0.41668868       4.51795780
Hf      10.04509999       8.11130995       0.45963004      -1.81304605       4.49907380       6.33278641
Hf       1.16896002       3.57226995       5.19264003      -2.44622915       1.64443680      -0.28886178
Hf       3.76289005       4.77517003       6.28400996       1.13799138       1.15402820       2.52097289
Hf       0.66475304       6.39204997       7.89830000       3.12036386      -3.55619106       0.19191995
Hf       2.20041999      11.22469997       5.83317998       1.36315754      -0.01384031      -3.14732609
Hf       7.26419002       0.60936694       2.95332998       0.82450249      -3.31911511       0.78231164
O        1.01145999       8.29061999       9.27966000      -1.69821231      -6.88324606      -0.72651781
O        8.22963000       5.99769005       6.64094003      -0.32836341       0.52096030       0.77536656
O        5.49440999       5.97753004       6.83635998      -0.71501316      -1.27196353      -2.59346750
O        1.93837997      11.02530005       3.57807994       0.84420904       0.02527130      -0.41289636
O        5.32765995       0.57202699       6.92265999      -1.90700031       1.84608516      -1.55440099
O        8.12339001       4.05422995      11.11070006      -0.32523842       0.85738700      -2.20795179
O        3.32791994       0.77944900       1.32027000      -0.38882038      -4.43063800       2.45389868
O        3.13270002       0.87665902      10.15199996       2.65893447       1.26034193       0.36269331
O        9.35550996       8.00782999       5.25738995       2.02039180       1.07669917       3.36334953
O        6.39477000       8.96688002       6.77279998      -0.59033271       2.55545471      -1.75186520
O        5.77503004      11.40189994       1.60885999      -2.81859971       0.35941128       3.13112913
O        4.28634000       0.23476305       4.24153006      -1.81271118      -1.12980374      -1.05251548
O        2.43904002      10.36060000      10.76969999       2.10839613      -0.38040996      -5.35729787
O        2.75566995      11.19571096       7.64129998       0.37117309       1.89457766       5.59225098
O       10.78639999       9.90496005       0.68044098      -1.58934355      -3.39434045      -2.20763894
O        8.06142000       0.04139232       1.29557006       5.93822820      -0.32653545      -4.01860664
O        9.78580000      10.22569997       7.01876998       1.43870878      -0.68802157       1.19232183
O       10.63510001       6.38147001       7.90850003      -1.92250981       1.44281452       1.09278372
O        3.41799002       9.77743000       6.14650003       1.09657480      -0.82008715      -3.02445458
O        6.92360001       7.07288006       4.28029998      -2.40750584      -1.58137568      -1.14979986
O        5.41846002      10.27579995      11.36750005       2.31385596      -2.85903056      -1.48106799
O        0.18299104       5.05562006       9.44186999      -1.31355215       1.34878354      -0.04069669
O        4.53668003       8.74344002       8.71194994      -1.58281967       2.41661003       4.92855797
O        5.41041994       5.26005998       2.00451998      -0.40237254      -2.37792446       1.20208501
O        1.21229999       2.51716994       0.54946699      -1.09161471       1.70978544       1.48338219
O        5.02127005       3.85885001       5.00286005       1.20154529      -0.23914963      -2.10492306
O        4.13864994       3.23964000       7.43427005      -1.26701949      -1.03219900       0.23328212
O        3.27608995       3.81164996      10.50519998       0.35167475      -1.52580474       1.40357363
O        0.99535198       9.98110005       6.63018004      -3.60819203      -1.25021105      -1.29801676
O        2.96497997       6.16213000       7.13146994      -3.43365002       4.54072253       2.42557313
O       11.30899994      10.76189995       4.53608994      -1.36682068      -0.57072011       1.75202018
O        4.84276001       2.80074005       1.13965001      -2.99034213      -0.28816359      -0.73521026
O        9.01581996       1.49294004       4.10374998      -1.44772218      -2.31845810      -1.94086617
O        2.50007001       4.98690004       4.67358998      -2.49108728      -1.55850297      -0.42753720
O        7.14971004       2.14263999       1.63950995       0.79756813       1.51131150       1.13612479
O        7.58209001       4.08562001       3.89610995       0.42727920      -0.10868069       2.03586815
O        9.89679996       7.85898000       2.54604000      -1.57324381      -0.51398509      -1.46278888
O        8.40947000       0.92925901       7.78320006       0.75399388      -1.41224029       2.02798180
O        0.73913695       4.53820001       6.85462996       0.65771326       0.28100532      -1.44483263
O        6.04381995      10.79660001       8.65854996       0.07824844       0.26898356       3.46993631
O        9.10003004      10.93179996      10.22409998       1.09770620      -0.14453416      -1.87520272
O        0.49176497       8.64206000       3.47562001       0.16981854      -1.28373241      -0.63177922
O        9.27614998       4.02534001       1.88488998       2.88921214      -2.46822721      -0.89429053
O       11.34150004      11.73142504       1.42151000      -1.08683078       3.85298997       0.69329855
O        9.21343999       3.89664003       8.76947003       0.88201031       0.88128975      -0.39817730
O        9.98857004       2.99270999       5.79327001      -1.16664200       0.08064644      -0.32302858
O        0.73081506       5.74213000       1.54162995      -0.95690502      -0.56065446       2.35994740
O        7.14359000       0.34879106       5.10239004       1.25247373      -1.32799326       2.63131043
O        7.24422003       3.27904001       6.89064996      -2.61853536       2.72192033       1.46809768
O        4.57664000       9.00664997       2.36213003       1.45423123       2.04832248      -1.80274903
O        3.21015997       7.05112994       3.11687003      -0.85630970      -0.11196341       0.15380018
O        2.22332004       1.98259995       5.46869002       1.39418210      -0.53689142      -0.16143629
O        8.26073002       1.27111003      10.57160002       0.88534716       2.43477103       0.25485480
O        5.90385003       2.71854002       9.38269002       2.22924539       0.45319288       1.04376083
O        6.03322999       1.87574999       3.83546002      -2.16144889      -0.09783394       1.44887197
O       11.62040699       3.64049001       3.43124000       1.37825941      -1.11049221      -0.07603607
O        8.25983002       9.28715000      11.53450798       1.19817595      -2.33699868       4.90899078
O       10.14959997       7.07623994      10.95439996       0.16923214      -4.93187738      -5.12257994
O       10.47089998       2.72039005      11.68151401       2.26245895       0.30594493       0.31558396
O        8.25955998       8.83927996       8.65346995      -0.60524970      -2.12741208       1.13043803
O       11.86019098      11.20219998       9.02846998      -3.21329649       1.98030091       0.70953545
O        0.38673705       7.53171999       5.65412998       1.51324412      -3.70658240       1.96950194
O        7.60048001      10.08349997       2.66093004       0.09910053      -3.38698618       1.81953771
O        6.74763997       7.27807997       1.38861996       0.28269461       4.26953505      -0.56901966
96
Lattice="11.89518672 0.0 0.0 0.0 11.89518672 0.0 0.0 0.0 11.89518672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.91537486 stress="0.03264201022599268 -0.001739480469143543 -0.008222370785451922 -0.001739480469143543 0.048522090904798205 0.0016614582533796016 -0.008222370785451922 0.0016614582533796016 0.055505316502244155" free_energy=-2686.91540869 pbc="T T T" config_type=melt 
Hf       9.38060004       1.39716997       5.88801001       1.58933595      -2.19756252       0.13829310
Hf       1.44792995       6.17893999       3.73028000       1.91061974       3.88940489       1.72632779
Hf       3.70465004       1.86792996       0.72305594       0.53614432       1.69658083       3.53351035
Hf       6.18564995      10.34729997       1.26034999      -4.69323078      -4.05956330      -3.92900028
Hf       0.05257661       9.48437995       2.74809003      -0.42375270      -4.39906819      -3.17385897
Hf      10.93790004       8.73936002       5.65805000       2.52000878       0.22292643       3.54871229
Hf       4.23290005       7.28947998       3.01805998       1.95257662       0.53910530      -4.38586509
Hf       9.02620995       4.28247003       3.31813997      -2.87548147      -3.17754934      -0.60698844
Hf       5.54425006       4.70478996       2.82030000      -1.42150865      -3.80766419      -3.60131502
Hf       8.86581002       7.47584996       7.95791001       2.26062614      -4.49298032       2.23151667
Hf       4.72011001       2.08917995       9.14928005       2.74808398       3.67999460       2.97706383
Hf       8.84776002       0.47360400      11.74176974       3.15071409      -0.21115973       0.95274710
Hf       1.76591006      10.15669995       9.24062997       2.34836079      -1.40912124      -0.17142699
Hf       8.08250995       7.98084001       3.47448995      -5.90767165      -0.80018374      -0.97889458
Hf       6.43207004      11.62176872       6.47551995      -0.00726196      -2.09719979       1.14084245
Hf       7.95872995       9.97640995       9.48916003      -0.04664965       2.23207573       2.30209081
Hf       3.61230996      10.69540000       2.43012003      -1.73118743       0.62213134      -2.40694752
Hf       4.40011997       2.04590003       4.63897996      -3.69290180      -0.91624492      -2.10005328
Hf      10.85390004       4.85179996      10.37830002      -0.07822289       2.75067469      -3.37694858
Hf       7.24301000       4.10899003      11.79787303      -1.66386107      -1.70536215      -4.32509323
Hf       8.96279005       2.70412994       9.36654004      -5.20302855      -0.44350053      -3.70788514
Hf      10.80489996      11.09130001       8.71286004      -2.31976969       4.82625487      -4.16639248
Hf       6.22153999       5.08288002       6.29068005       4.24520077       1.57960656       0.34672237
Hf       4.20588002       8.40032995       6.54871995      -2.94197402       0.02548767       4.33106892
Hf      11.64614873       2.29501997       1.23578000       2.10229200      -3.98323066      -1.68916120
Hf       4.97500994      10.54780001       9.28849001      -5.01432745      -2.66110802       2.45234589
Hf       9.48491000       7.94632005       0.55375104       1.75254027      -2.36621291      -4.28794452
Hf       0.63642699       3.28448004       4.52937997      -2.77212725      -5.56383610       2.81820249
Hf       2.99549005       4.54011002       6.56238003       3.56797012      -0.25292315       4.27715302
Hf       0.88982801       6.66781004       8.28169997       2.01013576      -3.14652437       3.71790996
Hf       1.70652001      10.64390003       5.34472995       1.99540409      -1.25339231       3.55141501
Hf       7.67014998       0.67193103       3.25802003      -2.42503294       4.53781013       2.03658114
O        0.95250196       8.30296999       9.19837006       1.41576341       4.57064886       1.97700926
O        7.93163997       5.76186001       7.34711002      -2.44371482       0.36092552      -1.82448039
O        5.20097995       6.70593994       6.49272003       1.46147188      -2.53016942      -1.41979890
O        1.62520998      10.24160006       3.36819004       2.78808691       0.77588783      -1.48379595
O        5.92944999       1.21307994       5.40193997      -0.51209633       0.54656832      -0.23672490
O        8.50424000       4.55830002       9.96667006       0.44920285       0.74190240       2.75061890
O        4.62527004       0.13255294       1.00023996      -0.97744887      -0.58315742       2.49541086
O        5.29530997       0.34128897       8.41950999      -2.00732965       1.46884984      -1.81470311
O        9.07157998       8.30430998       6.11903000      -0.26601319      -0.22105384      -1.92964525
O        5.38529004       9.84836005       6.24635001       1.40873892       1.88096952       0.39966816
O        5.19066004      10.51720000       3.19457004       1.87910025       1.11433240       1.42121191
O        3.23885998       0.17908798       4.52390997      -1.07958617      -0.35968847       0.27356626
O        3.43588995      10.98499998      10.64980004      -0.26939882      -1.92966418      -5.00103116
O        2.29548995      10.29960004       7.28659004       1.81570058       1.80462807       1.06428419
O       11.33449996       8.36882995       0.95936001       0.23224953       3.19189095       3.85504111
O        7.55137999      11.48789576       1.71910999       3.63758265       3.56675010      -3.65344095
O        9.54390001       9.62062004       8.40682996       1.52136196      -1.31495914      -0.38417277
O       10.53270002       6.46745001       9.05102997      -1.82331114       2.03407446      -1.88119219
O        2.69440004       8.67197997       5.23039996       0.70275306       0.89710593      -0.44589925
O        6.08189002       7.15749003       3.63557005       4.65254662       0.16184035       2.18566730
O        6.23010000      10.33499999      10.69050002       1.06426822       0.12699587       1.40965956
O        0.77704403       5.08601999       9.54066999      -1.13411901       0.57938646      -0.06254189
O        3.95820998       8.67390997       8.61530000       1.66294381       2.99393297      -1.21851475
O        5.19209996       6.28826996       1.48799995      -1.02291878      -1.38546454       3.44716307
O        1.72011002       1.69325996       0.90600903      -0.49814705       0.70598310       0.56560643
O        4.87846004       3.60152995       5.69794004       0.42984946       3.65124564       2.07233379
O        3.66734994       3.45994999       8.40673004      -0.59062880       0.32641124      -2.83079636
O        3.95264006       1.78278005      10.85880002      -0.21236360       0.16849966      -2.93763431
O        0.14545303      10.11819999       6.71594998      -2.02125007       0.00702023      -1.81667868
O        2.93834998       6.31126003       7.68859002      -1.89143924      -1.60392030      -1.88003671
O       11.10139997      10.23699995       4.16009996      -2.21241884       0.57544325       1.48187647
O        4.03213999       3.13165996       3.00057001       0.83879391      -0.96038322       0.22036283
O        9.22702996       1.59801996       3.06212998       0.73794798       0.54256892       1.02185720
O        3.70041999       5.49699001       3.74648006      -0.39008723       1.44414593       0.81956197
O        5.39907002       3.66041005       0.87584997       1.05254757       0.85817975       0.24789057
O        7.31172005       4.29508000       4.33030998      -0.98223526       2.12282181       0.80825664
O        8.96233006       6.16231004       3.41402005       0.63856994       2.10534312      -0.41106023
O       10.67880003       0.41162497       6.94398000      -0.75621505      -0.40204669       1.08109548
O        1.51033995       5.19003995       5.66812998      -2.98117975       1.64236203      -3.16289378
O        7.35031006      11.32989997       8.23264005      -0.07761377      -1.90193989      -1.06248721
O        9.37936995       0.66553296       9.43724004       1.02969669      -1.98438948       2.78236411
O        0.05730221       7.81722005       4.18125995       0.82293544      -0.62204484      -2.45127617
O        8.41042004       4.08944006       1.41301995       1.55276809       1.36577172       3.51095323
O       10.54970003       0.41782902       0.97007805      -1.44727413       2.43036927      -2.44351252
O       10.43550005       3.45697001       8.75088003       3.60430950       1.15366971       0.75902797
O       10.47019997       2.76824999       5.09916001       1.86447196       3.36251907      -0.30878608
O        0.32204803       4.71362000       3.44690002      -1.38289629       2.08392135      -3.80578634
O        7.85117997      11.60960006       5.15528994       2.26300786       0.63730836      -0.46489222
O        8.26584999       2.12396005       7.13450996      -0.99045842       0.93888825       1.82160853
O        4.34577003       9.26088997       1.17979995      -0.63516671       1.17942055       2.33464740
O        2.46669000       7.42086005       2.37327995      -3.93712091      -0.94443303       1.29965732
O        2.37365001       2.88371003       5.46593001       0.22429060      -1.08153636      -0.39813956
O        8.33473002       2.48350004      11.27560272       1.59618693      -4.25770727       3.03855137
O        6.38062003       3.17217996      10.14150004      -2.82289388      -1.63820900      -2.09029395
O        6.78973999       2.45989999       2.74604002      -0.70698854      -2.34371300       1.55841585
O       11.81176054       1.98456000       3.14749995       2.32856945       2.13395027       0.26198259
O        8.99563004      10.44239997      11.15920000      -0.07352746      -0.10865319       0.47993176
O       10.21509996       6.26820005       0.02548663      -1.62232451       0.39553788      -0.27723253
O       11.58197075       3.69406998      11.72368168      -0.29731291      -2.08778411       3.09203055
O        7.67906994       8.12572005       9.38022998      -0.33259913      -1.53793983      -1.09425167
O        0.30866998      11.58959997       9.88437000       2.10562214      -2.92329590      -1.18218877
O        0.03090548       7.54766001       6.94854002      -3.74954144       1.64834257      -5.31618437
O        7.11104004       9.38264006       2.54176005       3.14515176      -1.99189604       5.00859203
O        7.60146003       7.97141997       0.98976102       1.74910635      -1.24002993       0.56944035
96
Lattice="11.89384471 0.0 0.0 0.0 11.89384471 0.0 0.0 0.0 11.89384471" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.27851497 stress="0.025216072688557363 0.014777526879763093 0.0063427775427941134 0.014777526879763093 0.03545183999853807 -0.010346691366475345 0.0063427775427941134 -0.010346691366475345 0.039733917174632635" free_energy=-2683.27929116 pbc="T T T" config_type=melt 
Hf       9.52715004       2.44140003       5.77830998      -5.28542737      -3.90739389       3.08519186
Hf       1.29842997       6.02844003       4.16437995       3.54985461      -2.09600942      -2.81592619
Hf       3.84074999       1.83426005       0.66367404       0.70394263      -1.72101591      -0.35172938
Hf       6.27451000      10.47529999       1.40802997       4.46994125      -0.58798715       1.63042952
Hf       0.04849382       8.89025000       2.81318995       2.67395719       3.25454111      -1.13023372
Hf      11.19660006       8.59010003       5.99203999      -1.12583682      -2.81594601      -6.33873579
Hf       3.98434996       7.28354002       2.92549996      -2.63515757       5.80676977      -0.36950184
Hf       8.74800997       4.45957995       3.70558001      -1.61346474      -2.82651741      -1.91445001
Hf       5.28518000       4.47781000       2.32535000       0.99552666       1.48618474      -2.41150855
Hf       9.31633997       6.93244002       7.93694003      -2.83808352      -2.52104970       1.85165391
Hf       4.51636996       2.35293004       8.67024004      -0.57147148       0.28837448      -0.08700498
Hf       8.98212995       0.17346102      11.86854615       2.55599948       3.91317619       1.00146513
Hf       2.09641002       9.88355005       9.08107996      -4.11914448      -0.74987658       0.37023212
Hf       8.16931995       7.27649006       3.71113003      -0.08708413       7.27452212      -3.23810339
Hf       6.43905004      11.68750470       6.54437004       1.00409310      -3.05213557       0.51749601
Hf       8.20690997       9.86681006       9.72667000       1.53077711       0.49000012       0.97518372
Hf       3.57246006      10.74689997       2.63820997      -1.44376355      -0.52526017      -2.66770697
Hf       4.26519004       2.18227002       4.24444004       4.50412450      -0.86967572      -1.94783759
Hf      10.76919998       4.69118997      10.47879999      -1.34415244      -0.66749269       4.72740899
Hf       6.92218004       3.90584000      11.44490000       3.30197674      -2.82464558      -0.78981503
Hf       8.87127004       2.50305998       8.96236999       2.60720950      -1.41231781       5.77675940
Hf      10.77479996      11.37539999       8.54579998      -1.27434064      -3.67975059       3.60478661
Hf       6.60129005       4.97509997       6.22994995      -2.67705485      -2.15799440      -1.22776499
Hf       3.96808002       8.90946998       6.78683998       6.05294783      -5.05814414      -1.88952865
Hf       0.31640600       2.35747004       1.47212994      -3.70411379       1.54359965      -4.30605362
Hf       4.88078000      10.76720003       9.71253999       3.34371225      -2.95398619       3.08567949
Hf       9.48634999       8.31209996       0.34137202      -0.42426039       2.05487127       3.55022222
Hf       0.43329205       3.16404006       4.38011003       8.72517004       6.37587280       0.24258212
Hf       3.01127004       4.21781995       6.53245003       3.39340943       2.94934699      -1.77436194
Hf       0.76737504       6.29925003       8.31565004      -0.15684884      -2.15366502       1.96596890
Hf       2.05319005      10.96640005       5.29054995      -1.82769992      -1.30716570      -2.35270098
Hf       7.20561000       1.42301003       3.29576998       3.34068017      -4.08773901      -0.61396042
O        1.01928001       8.11746005       8.60500004       2.26575065       2.82397322       0.31462550
O        8.04810002       6.10820003       6.66484005       1.51331096       1.29649339      -0.22865049
O        4.47269006       7.00397995       6.58046001      -1.05916686       2.27356367      -0.44412870
O        1.65600997       9.68685000       1.80605998      -1.41459917       0.78560798       3.23575912
O        5.57962996       0.94206101       5.22811999       0.32552902      -0.48377378       1.34982942
O        8.72333000       4.01756995      10.71359995      -2.92052530      -0.18374073      -0.24911495
O        3.42695005      11.53060467       0.85968103       1.32570057       2.38627853       1.33645641
O        5.37556001       0.20028402       8.25694999      -2.08262183       4.08201249      -1.62292236
O        9.75157999       8.44336995       4.27786995       1.31273007       0.39710897       3.29076577
O        5.81185003       9.51992001       6.34831000      -2.21139808       3.29666589       0.08706017
O        5.40388996       0.12703494       2.52522998      -0.53820003       0.41693079       0.62681142
O        3.26652004       0.23434097       4.29530002      -0.94049476       0.83805973      -0.99409686
O        3.09463995      11.10059996      10.12660005       0.44324846       1.85732419       0.12574583
O        2.41493004      10.21629998       6.98088996      -0.22049378       0.37259605       4.21043602
O       10.36840001       9.61043003       1.70008000       2.81295265      -3.56667720      -0.22931634
O        7.77241997       0.42355706       1.40905998      -2.94548427       0.45246714       3.39371255
O       10.42539996       9.74377002       9.85039001      -3.12782803      -0.34439626      -1.52402553
O        9.61190998       5.30580999       8.96228995       0.26246060       3.32677493      -1.64417344
O        3.08993998       9.51216998       4.62281999       1.07054393      -0.16115268       0.75271288
O        6.86894997       5.67348001       4.10623999       1.67736337      -0.76082507      -0.52513218
O        6.09576002      10.14360004      11.34100002      -2.43487584       0.79214560      -3.59658722
O        0.51776701       5.53284005      10.10820004       1.45489201       0.92675319      -2.86773372
O        4.07211000       8.95068001       9.34377003      -0.45548043       1.70781157      -3.60802965
O        5.08956003       6.58268998       1.70387996       0.85358549      -3.53482116      -0.92333437
O        2.04441001       2.16247997       0.54780896      -2.57076205       0.40554998       0.81993314
O        5.03765006       3.86824998       5.41944997      -1.74423075      -0.68466739      -1.36365841
O        2.78899002       2.84961997       7.75086000       2.50934567      -3.72033685       2.61215149
O        4.18979996       2.02102005      10.55379996       0.38800154       0.01851029      -2.72420785
O       10.81809998       9.95431997       7.00996006      -1.04626072       5.58402541       4.11587488
O        2.35037001       5.43609005       7.83670002       2.10233763       1.35637965       1.63005998
O        0.43045406      10.04159998       4.66214996      -0.53866599       0.10182834      -0.43873682
O        3.77169004       3.37773998       2.38213002      -1.29493647      -2.50836460       0.68424682
O        9.00891001       2.14498995       3.01090003      -0.56747638       4.10038733       1.89365902
O        3.53279004       5.82248003       3.92863004      -1.58214681      -2.09328547       1.92253620
O        5.24346995       3.29653999       0.48448494       0.08479045       1.39600344       0.68170552
O        7.64987995       3.41494999       5.32895006       2.84133631       2.12394376      -1.62606147
O        9.64634004       6.16671002       3.47593996       0.69747237      -4.93968718       0.61312918
O        9.77672001       1.05475995       7.80580005       0.27223903       0.68456569      -2.55320538
O        1.20415996       4.71282000       6.04556003      -2.19940403       0.20468107      -4.46125292
O        7.12737003      10.57030005       8.38323003      -1.08488062       2.48239458      -1.38631509
O        9.05880005      11.77005572       9.91741004       0.85846502       0.17592001      -2.76155204
O        0.48318102       7.53950995       4.78535997      -1.01092632       0.14601469       0.93793176
O        7.47399996       4.47551996       1.17690997      -0.58198554       0.62611919       3.29700579
O       10.78770002       0.92398796       0.67295599       1.34050064       1.96335345       0.77582487
O       10.59730003       2.84523994       9.68515002       0.46313988      -0.56973896      -0.83529063
O       10.73509997       3.75485002       5.03931995      -4.49230198       2.07147749      -0.28908839
O        1.07332005       4.29191004       2.59073997      -2.07620933      -1.45867838       4.98445155
O        8.18766002       0.95202603       5.18838004      -0.57417610      -1.09939241       1.11543139
O        9.04746998       3.42282003       7.36911004      -0.46227347       0.77729579      -2.63236615
O        4.77445997       9.21451998       2.23811995      -0.96457769       1.01426156       0.69838468
O        1.79366005       7.48306997       2.90897002       0.95150087      -1.88118115      -1.16467176
O        2.83644004       3.04474004       4.77133998      -7.25669777       1.18592563       2.39736858
O        7.58346995       1.59685998      10.93249997      -0.52435922       2.72938124      -0.80486930
O        5.55659004       4.10042996       7.68329000      -0.71128963      -2.55936064       3.66116989
O        6.02300002       2.90110997       3.14113001       1.04611474      -0.44437130       0.95247992
O        0.15071904       1.63600000       3.66190997      -0.71507644      -5.13374304      -3.52225237
O        8.35561003      10.26419994       0.01297951       0.70771714      -3.89393946      -1.42218143
O       10.37049999       6.92131000      11.37309996      -0.92192903      -0.02494004       0.06341460
O       11.38680000       4.31959998       0.56846702       0.06765469      -3.91712869      -0.07824504
O        8.06654000       8.36718000       8.39402001       1.81015721      -1.41450927       1.55243076
O        0.55353002      11.13220000       9.46274000       1.76103556       0.09930203      -2.13243571
O       11.10059996       6.91571002       7.14198994      -0.35621758       1.02822179      -1.32669314
O        7.53818997       9.56553005       2.52285003      -2.53614723       1.50584426       0.62863980
O        8.24291002       7.55730005       1.80199003       1.31880499      -1.89673289      -0.93955116
96
Lattice="11.89513418 0.0 0.0 0.0 11.89513418 0.0 0.0 0.0 11.89513418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.10714431 stress="0.061208170888820905 -0.005665010007116439 0.0007716043437100689 -0.005665010007116439 0.05140236316697601 -0.0031357507560504784 0.0007716043437100689 -0.0031357507560504784 0.048606699061127634" free_energy=-2689.11025628 pbc="T T T" config_type=melt 
Hf       8.71180000       2.81283001       6.52911996      -0.22967225       1.92442800       2.50707976
Hf       1.34612999       5.99048997       3.67036998       1.90501086      -2.01243783       5.41312044
Hf       3.45622997       2.41819002      11.80844684      -0.89919095      -1.08238538      -1.25920622
Hf       6.37448001       9.57993996       1.17928003       1.34664148      -0.41001701       1.14889269
Hf       0.65165899       9.03732998       3.06098999       1.86407917       0.66062514      -1.56171919
Hf      10.78529996       8.22922999       5.81995002      -3.13227206       2.26198095       2.74088648
Hf       4.38931998       7.63472998       2.94511996      -0.78034351       3.50621555      -0.21635876
Hf       7.57660001       4.45537996       3.24187001       5.22317030      -3.43223155      -4.48457601
Hf       4.78671000       4.59521999       1.92479996       1.71514518       1.64430411      -2.28130146
Hf       8.81531003       6.27856002       8.53602002      -0.36836050      -2.39554356       0.95683614
Hf       4.95412997       2.33311994       8.02903001      -1.69699229      -0.74760366       0.95799380
Hf       9.37442999       0.01399831       1.57709995      -1.20216273       1.31443184      -4.34913514
Hf       2.55335003       9.75758000       8.07317999      -0.34352598      -2.26121252       4.69201091
Hf       7.97407996       7.31236994       3.31504995       4.30105192       6.36454060      -1.87491380
Hf       6.42961003      11.86985238       6.95963996       1.99484830       3.02232282       0.97928875
Hf       8.50253997       9.95403004      10.01020005      -3.70633021       1.11443637       1.09984983
Hf       3.93549004      11.43539997       1.85403997       0.63254742      -3.80078446      -3.16021520
Hf       3.99447004       2.32447004       3.88980999      -1.32504019       1.55306780       3.78023396
Hf      10.97519995       4.72590005      11.28319995       2.16710201       3.15699387      -1.32458748
Hf       7.00669996       3.46683995      11.48570616       1.29771054      -2.45602862      -2.85208512
Hf       9.47244994       1.85685995      10.29870000       0.98602779       0.47368463      -1.30739203
Hf      11.09840000      11.56080002       8.23874003      -0.23287904      -2.00119265       2.56790832
Hf       5.47937996       4.90437001       5.53201997      -1.24648983       4.68829664       2.60251633
Hf       5.11164998       8.45190001       5.85017996       4.16235165       0.24852110      -1.28046963
Hf      11.81737819       2.44173001       1.54127002      -2.03507391       1.01095550       2.88758765
Hf       5.39154998      11.58420001      10.24060000      -1.16749308      -0.93248070      -2.94184881
Hf      10.24630003       8.08832999       0.00430806      -3.08305184      -1.77028854      -1.82273116
Hf       0.37505096       3.02850996       4.72361999      -1.85777991       0.10563418       0.46409279
Hf       2.12345001       4.18208997       7.25238004       3.13281440      -0.03023807      -2.45840538
Hf       0.12023994       7.11449997       9.14006004       0.61889194      -1.66214775       2.17400490
Hf       2.62136997      11.14669995       4.60582997      -1.74507851      -3.93370366       3.08493552
Hf       7.28730999       1.07003001       3.47547998       4.23984732      -3.06219765       1.57374675
O        0.99404496       8.37889005       7.82998004       0.80384862      -0.73969025       0.16868385
O        8.94904001       4.79873003       7.26385005      -1.60369338      -1.38712870      -0.72460033
O        6.34824005       6.73520994       6.36517004      -1.93981001      -0.97661150      -2.63156795
O        2.10270001      10.51430002       2.25434002      -0.07622669      -0.50483220       2.03806352
O        5.19805005       1.05176003       5.81844006      -2.03293453       1.58297213      -1.61563427
O        8.10535002       3.56127994       9.67667001      -0.47579681      -0.01589319       4.69606425
O        4.04508003       0.49367900       0.08958214      -1.22561712      -0.05513663       2.27881183
O        4.96498999       0.35871597       8.32051004       0.84419000       1.01217171      -1.32478248
O        9.22008004       8.26420002       4.49425005       3.83587824       0.34243021       3.24714227
O        6.35501005      10.23549996       6.30617006      -1.52851958      -4.75092701      -1.29276663
O        6.13617003      11.43703520       1.67825998      -1.66276902       0.96629875       2.15616479
O        3.20622006       0.71493301       3.26219999      -0.30003204      -1.45278077       0.06006981
O        4.31225997      10.08469999       9.49228995      -1.70010527       1.71981707      -0.24420511
O        2.40057999      10.80409998       6.66170003       0.92015507       3.24987169      -4.98980284
O       11.16759994       8.39163997       1.47103996       5.39938646       3.29532000       6.16865935
O        8.64030002      11.24560002       3.15206996      -1.41621410       1.43671649       0.94105442
O       11.22030002       8.73380005      10.10369997      -1.44915582      -2.26486189       1.24434981
O       10.53220005       5.59388003       9.31061997      -0.92437807       1.92938326       0.63060064
O        4.06553002       9.86168002       4.49626996      -1.45493384       0.22354437      -0.59033107
O        6.74967002       6.04807003       2.72593998      -5.98218871      -1.98951732       1.27869843
O        6.24358000      10.17540003      11.25299998       2.05605701      -1.05797142       0.15804665
O        0.68896106       6.04870999      10.96579994      -1.01001342       0.07931217      -1.29929518
O        4.01072997       8.34577994       7.17447001      -3.17933565       1.04364922       2.82201162
O        4.83805999       6.54390002       1.43792997      -2.40591283      -2.08243636       1.02529856
O        1.29999994       2.29405002       0.41923401       7.19342115       0.50121072      -3.77052542
O        4.04111003       4.30297998       3.98611002       3.15698114       0.29615070      -1.88259996
O        2.96828002       2.42263000       7.89093999      -0.00154248       1.27764838       0.44175986
O        4.86482999       1.91844998      10.25570004       0.00842624       1.59628096      -0.69393792
O       10.73159997       9.96157001       7.27168002      -0.57823902       0.02943972      -2.34110114
O        1.31947002       5.37242998       8.34563994      -0.73557812       1.06014624       0.95667562
O        0.79512703      10.08260002       4.81971995      -0.03204275      -0.73313927      -3.05500190
O        3.48587002       3.09585998       1.82374996       0.21612299      -0.50781881       0.61603689
O        8.56595995       2.13524998       2.28553001      -2.53971690      -2.10389293       2.68061337
O        3.96569999       6.55992003       4.66778994       3.48814410       2.52419065      -1.63989404
O        4.93104996       3.96413994      11.82740674       0.17277230      -0.47650535       1.63778751
O        7.18976001       3.87112999       5.01705999      -1.24488855      -0.48446878       1.09823537
O        8.99231998       5.50746996       3.65168998       0.39847029       0.96194202       0.31453702
O        9.79556996       1.50581003       8.44600002       0.20712016      -0.25786061      -2.83346247
O        1.91514004       5.42004001       5.60195004      -2.52898702       0.20498860      -2.77085886
O        7.28345002      11.44580001       9.15165994      -0.94021161      -1.73870991      -0.64185671
O        9.68126997      11.37319996       9.95256004       4.43456597       1.64434576      -3.28411380
O        0.24801700       7.36092005       4.37544002      -2.94005501       1.52455539       0.71271983
O        7.53158002       4.66657997       0.95153901      -1.17061753      -2.16649453       0.19730960
O       10.85230002       1.01842999       0.82041799      -0.97933397      -2.67041180      -0.26509462
O       11.12739998       3.00056996      10.53180002      -1.38561075      -2.83999833      -1.55215564
O       10.59689995       3.04941995       6.01224997       1.71271060      -0.90835317      -1.73050222
O        0.32407996       4.29121997       3.26370995       0.86817099       2.34202738      -0.60285661
O        7.92795003       0.95247301       5.49159995      -0.34231198       1.43198565      -0.92327460
O        6.88091998       2.70102003       7.43520005      -1.43458807      -0.91517716       0.42450728
O        4.41941003       9.24278999       1.30719995       0.57321388       1.34180769       1.78231573
O        2.22728001       7.78012004       3.07520003       0.78547135      -0.33142182      -1.78820079
O        2.25191995       3.02494000       5.14653995       0.61668854      -2.58092442       0.46256029
O        7.89734005       1.30966997      11.35446322      -1.06393656       2.84063099       1.77077124
O        4.31275005       4.41744995       6.94335005       0.48240533      -0.86677902       0.19537046
O        5.71201001       2.11872002       3.06954996      -0.00952631       1.46973398      -0.94871371
O        0.35883897       1.74137996       3.37749001      -0.25747159      -1.61014229       0.76954653
O        8.98800002      10.72039999       0.08298402      -1.09314717      -2.85568951       1.30844953
O       10.33530002       6.25944002       0.39250505      -1.54403942       0.73845784      -0.33948752
O       10.45190005       3.60328999       0.97535497      -0.12859315       1.96126340       0.06472209
O        7.95022998       7.79059002       9.92252994       2.39393466       1.14781830      -0.50723791
O        0.87634201      10.98350002       8.95741002      -0.13680410       0.69343570      -1.18859960
O        9.65847997       7.56930995       7.54070002       3.35208905       1.47050537      -3.61456169
O        6.37669000       9.05332001       3.29398997      -0.92427293      -4.30518384      -0.57987896
O        8.57820004       7.94324004       1.53453000      -2.07657579       0.63076081       0.86322435
96
Lattice="11.89609104 0.0 0.0 0.0 11.89609104 0.0 0.0 0.0 11.89609104" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.2514419 stress="0.06784756317048364 -0.005595716828974466 0.005529767720350448 -0.005595716828974466 0.03315550459316751 0.007843297210094954 0.005529767720350448 0.007843297210094954 0.039328109068610374" free_energy=-2692.2514419 pbc="T T T" config_type=melt 
Hf       8.67508997       3.04904998       6.68111001      -2.00636237      -1.27259384       0.11783293
Hf       1.35343005       6.17004002       4.40026998       1.74323858       3.59687736       0.50104496
Hf       3.54339002       2.34573999      11.83154987      -2.65346411       1.75577827       0.40690218
Hf       6.59148998       9.46555000       0.82819896      -1.05588799      -1.69863537       2.03962951
Hf       1.02008005       9.06245001       2.83058005      -6.02578660       1.50206345       2.64881466
Hf      10.69110005       8.77592004       6.11475996       0.42456438      -4.60273580      -2.93447923
Hf       4.34508996       7.94548997       2.76109998       1.03505568       2.69295918      -0.68493945
Hf       7.96998997       3.75627997       3.07610002      -2.65550961       2.06852130      -2.10116345
Hf       4.95148999       4.77201997       1.98232999      -2.32631340      -3.83714153      -1.19747096
Hf       8.57013004       6.19414995       8.53601003       4.28272790       1.82241777      -2.13390507
Hf       4.64562995       2.43142004       7.92461995       0.57141598      -0.72763090      -0.47566802
Hf       9.20986006      11.86522984       1.48962995      -1.00091452      -1.88165479       0.19603342
Hf       2.58942999      10.11679996       7.87225002      -1.32837558       0.02983347       2.10822797
Hf       8.23969006       7.39538998       3.24682999      -0.25594581       0.26760468      -0.29122225
Hf       6.73344996       0.17921104       6.91495004      -2.19208851      -6.61265702       3.49769964
Hf       8.09459998      10.57580005      10.26589997       2.58188821       1.52836422      -4.47854619
Hf       3.74746996      10.98890001       1.44536995       7.46773798      -1.35454932       0.88722366
Hf       3.74458004       2.29431997       4.11427998      -0.54730137      -0.31516988       1.12170021
Hf      10.99039999       4.78105005      11.30250001      -0.07261438       3.06642504      -1.93732028
Hf       6.89492000       2.68523004      11.20150005      -5.08128493      -2.09620147       4.71093150
Hf       9.80903000       1.91662003       9.92729000      -0.99055874      -0.58939729      -0.18644347
Hf      11.16779997      11.66609903       8.04002999       3.30399116       5.58296377       4.83012803
Hf       5.35526997       5.11931005       5.55856000      -3.27492671      -1.59398450      -0.39592929
Hf       5.29108996       8.40335006       5.88142003      -3.35468809       3.45120405       2.52455011
Hf      11.79843056       2.07721000       1.43769994       2.81921897       2.55430038      -0.00066430
Hf       5.09129999      11.72666501       9.98768003      -5.66830882      -2.46855817      -1.80211456
Hf      10.02670004       7.56099998      11.68291499       1.14142143       6.33072884      -0.17510672
Hf       0.21992304       3.24394994       4.85068001       0.18940309      -1.66057380      -0.35620344
Hf       2.16928004       4.32801003       7.69587001       2.66672677       0.50203225       3.46365789
Hf       0.08907258       7.14058998       9.22865006       1.78438165       4.78788319       0.02106153
Hf       2.96074006      10.77850004       4.62547000      -1.12343357       1.18896588      -1.30171165
Hf       7.49568997       0.78139902       3.67959003      -2.99562221      -1.26970030       1.78084420
O        1.01737000       8.96625001       8.33807002      -1.43212442      -2.38301121      -0.13890234
O        8.85695003       4.51659995       7.90201000      -0.19401431       1.63994172       1.66988520
O        6.62048004       7.39137005       6.70643001       0.50015774      -2.75942792       0.08720051
O        2.38411000      10.42030005       2.42759997      -4.37943484      -1.45229098       0.51709408
O        4.63102000       2.25720999       5.92903997       0.39569114      -0.99760718       0.36252305
O        8.35252995       3.27654000      10.45749996       5.10402929       2.10319017      -2.93930126
O        4.00153002       0.45270301       0.24298194       0.43076799       1.02401456      -1.97962549
O        5.08528996       0.25847303       8.05578006       0.52556949       1.72660003       0.33392819
O        9.25919006       8.63536000       4.77876005      -0.28251233      -1.70927009      -0.65510199
O        6.30942997      10.35940004       5.95027996      -1.26132108       0.21924497      -0.20270313
O        5.86757001      10.60789998       2.13716999      -0.32684531       2.17597173      -0.54661288
O        3.93317996       0.37703304       3.46016996      -0.68420110      -0.79238480      -0.67886215
O        3.20414003      11.10660006       9.47377996       3.33510650       0.26506436       2.00618986
O        3.36893004      11.09370006       6.37011003       0.87938297       0.28951276       0.22098857
O       11.13048598       9.17724003       1.84838001       1.91973140      -0.82598736       0.67863383
O        8.71761004      11.11660003       3.28735997      -0.12812547       1.88898969      -2.74284989
O       11.59350005       8.56537006      10.70229998      -1.05849391      -3.54545489      -0.29350746
O       10.11529998       6.45965000       9.74682998      -2.09162595      -1.20712293      -0.23817174
O        3.60741002       8.92031004       4.18927996       0.09850355       2.68112237       1.39677887
O        6.47417001       5.19244995       3.11473996      -1.29755040       0.66981926       1.25284390
O        5.95643000      10.17049999      10.99310005       1.80012645       0.90709467      -1.46828329
O        0.59772005       5.96653002      11.38989999      -2.47689667       0.14737543      -1.46502351
O        3.81814000       8.60914006       7.56114999       2.88295663      -0.06251628      -2.62203487
O        3.88351996       6.38419000       1.92717995       1.34787756      -4.00470122      -1.41806466
O        1.59686000       2.03073995       0.25960197      -1.60711271      -0.17046710       0.52544804
O        3.76846002       4.34646003       4.24067000       2.69323966       0.61974477      -0.71791980
O        2.87890994       2.98606006       9.06646006       0.95322889       0.16213509      -1.80288865
O        4.93349001       1.71473004      10.31539997       2.21473057       2.21661437      -0.18463062
O       11.05279999      10.47009995       6.87166005      -2.72408452      -4.73947363      -5.51094098
O        1.23651004       5.73523004       8.54495006       1.20544141       0.22736958       1.03540534
O        1.07501001      10.50620006       4.67661998       0.66636966      -0.65666111      -1.92817237
O        3.31415996       2.86561999       1.78845000       2.52790616       1.03929532       2.77697503
O        8.77039003       1.94591998       2.83158004       0.83194500      -1.43000377      -1.19085236
O        3.74215003       6.81433005       5.21389004       3.09252813      -1.63986646       0.10414712
O        5.02817005       3.92291006       0.13147596      -0.94962854      -0.13828072      -1.34125875
O        7.13781998       4.12737995       5.78571003       0.01412797       0.43796582      -1.05409299
O        8.91917004       5.53522999       3.20410006      -0.17500241       0.27109380       0.62135774
O        9.72386006       1.56936005       7.99417996       0.01672537       1.44120133      -0.30321108
O        0.81176201       4.50364998       6.49151999      -1.70130031      -0.56049560      -5.34610568
O        7.72931004      10.88260000       8.18151996      -1.13967193       1.48943596       1.58865740
O        9.86584002      11.55740005       9.61253001       0.65592050       1.04115197       1.92306274
O        0.26686001       8.21717004       4.87136006       0.30555531      -3.06022025      -0.71060464
O        7.00621995       3.35941995       1.19567004       2.69931189       0.05281246       0.35361928
O       10.81350000       0.60295397       0.72991096      -0.16012316       0.08453421      -0.58897281
O       11.20320001       3.32972005      10.02549996      -1.51057466      -2.87441828      -0.94357434
O       10.25579995       3.44307005       5.78357005       0.59400535      -0.77948411      -1.47278566
O        0.47640395       4.75594002       3.52663997       0.37601018      -0.32475525       1.74096481
O        7.69794005       1.02185995       5.57504002       3.04461089       3.09626816      -1.79186445
O        6.63641997       2.52092004       8.06733997      -0.13163968      -0.45625457      -0.26044404
O        4.40677000       9.03614002       0.82417404       0.16168462       0.12124930       2.43265613
O        1.86306002       7.33097003       2.91747005      -0.19228040      -1.26727301       0.41603144
O        2.00259998       2.18158000       5.17428997      -0.79321461       1.47214198      -1.78889275
O        8.01131997       0.80782000      11.24389998      -0.57767665       2.49785310      -0.29651529
O        4.18971999       4.42126004       7.07011005       0.64028636       0.94757687       0.17054964
O        6.23015002       2.33118001       3.44338006       0.51272820       0.02066656       0.54959864
O       11.44015598       1.98515995       3.39370995       1.36559911       0.85662346      -0.65221591
O        8.19128998      10.60570004       0.32368098       0.86746164      -0.86982567       3.67727764
O        9.32896004       5.91430000       0.22392298       1.91844021      -2.69477663      -1.32432995
O       11.01750000       3.83219999       0.91188903       0.41607275      -4.54461572       4.39958092
O        8.97820998       8.93472001      10.38609998      -1.17584941      -2.29899155       0.51969611
O        1.19534005      11.71039996       7.69530994      -2.53569826       0.82856878       1.33152259
O       10.56800002       6.93484994       7.22224999      -1.81536354       1.98646090       1.50741205
O        6.22574002       8.37082995       3.34839001       0.72569177      -2.72216985       0.45277479
O        7.97555996       7.53093999       1.26417000      -0.31954015       3.57136349       1.54312022
96
Lattice="11.89782956 0.0 0.0 0.0 11.89782956 0.0 0.0 0.0 11.89782956" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.3418823 stress="0.07103421478162167 -0.01967585612019436 0.010248296690162263 -0.01967585612019436 0.053584250772010775 0.009622789547572957 0.010248296690162263 0.009622789547572957 0.046422930196585735" free_energy=-2685.3418823 pbc="T T T" config_type=melt 
Hf       8.36473005       3.24247004       6.48012003       1.81855642      -0.49654317       0.37042993
Hf       2.07388997       6.39701000       5.54882004      -4.51241172       4.90104637      -4.18578543
Hf       3.55111997       2.34380996      11.89210611      -0.21697776       2.41766727      -0.41233193
Hf       6.97277001       9.25107004       0.67011396      -3.02408167       0.77466575       2.70065546
Hf       0.56584900       8.83911995       2.56994998       3.37423522      -1.66716221       1.86919037
Hf      10.45740003       8.65725996       6.26634994      -0.44521192      -1.18679305      -2.63575718
Hf       4.09615002       7.72661994       2.56273002      -2.16830655       0.01714755      -1.45099622
Hf       8.17013997       3.46940996       2.94846004      -0.60960312      -5.44956114      -0.12827770
Hf       5.23776997       4.20894002       2.24661005      -1.90422279       3.53608509      -3.91059533
Hf       8.94155003       6.71049997       8.44606004       0.62530834      -4.79087337       0.17687760
Hf       5.02580002       2.82696999       7.78315997      -0.56458144      -2.36818215       0.13338698
Hf       9.11896000      11.79449453       1.42423004       3.10587882       2.52285302      -0.34384619
Hf       2.08755998      10.35870003       7.96375998       0.14720046       1.25346349       1.47656075
Hf       8.27962999       7.16224997       3.04169000       1.69252072       0.72982200       3.51887735
Hf       6.53347002       0.06736075       7.07386004       1.17872476      -3.20179881       1.63843865
Hf       8.27844996      11.29619998      10.19630001      -3.29059650      -6.57344336      -8.57144163
Hf       4.35419003      10.94350001       1.25294996       0.31137717      -0.52373486      -1.26628850
Hf       3.55560997       2.32310000       3.99156001      -0.77056537       0.74094554       7.72507933
Hf      10.84190004       4.65184005      11.42500006       4.26541319       1.75125867      -0.94785408
Hf       6.85755000       2.24187995      11.42360004       1.33109080       2.51439789      -3.52070871
Hf       9.83154004       2.20791997       9.65449998       1.45101665      -2.24325875      -1.85309037
Hf      11.02830001       0.14812905       7.55753001      -0.83602092       2.48994479       3.00730954
Hf       5.21183996       5.09633000       5.51383995       3.54037350       0.38017505       2.53254131
Hf       5.07747003       8.56805003       6.30338003       0.75366548      -0.68188145      -0.25507318
Hf       0.34448797       1.72958998       1.40404002      -6.59278231      -1.69664471      -1.10257957
Hf       4.42574001      11.35361558       9.86194994       3.76659068       0.86570038      -2.14119792
Hf       9.47500005       8.00287005      11.56505952      -0.56856769      -4.62680542       1.11522391
Hf      11.78475152       3.42077996       4.48456002       0.81187599       1.13169874       0.73732763
Hf       2.55374002       4.89504002       8.42399004       1.09668028       0.54281609      -0.06520390
Hf       0.35374698       7.47341997       9.53645995       1.31800244      -4.18786297       0.72364637
Hf       2.83857002      10.59860002       4.31261996      -3.91151201      -0.79404889       3.90320801
Hf       7.54537995      11.88423082       4.30538001      -1.67972776       2.75454271      -1.31373329
O        0.91135197       8.94736997       8.43102999       0.01503843       1.29876023      -0.52938238
O        8.57279001       5.11801998       6.97528997       0.49524509      -0.49121787       1.98058424
O        6.49291995       6.85960999       5.69500998      -3.33524455      -0.69397660      -0.36399351
O        2.48939002       8.91455005       1.88853999       1.06379204       1.01602755      -0.31658548
O        4.63512003       2.22620003       5.95854001      -2.85093552      -0.45271410      -2.80016122
O        8.02768000       3.00396996       9.94627998      -0.19134414       1.04823164       2.10479921
O        3.69072006       0.34481195      11.49383554       1.01356931      -2.86636429       3.28991717
O        4.76406002       0.21041704       8.10510001      -0.72010033       0.72755972       0.34826352
O        9.19020003       8.46277994       4.35033001       0.15784207      -2.33067346       0.10754029
O        5.88623999      11.56819995       5.22014999      -1.05594395      -2.26808669       0.61770256
O        6.38681999      11.20770000       1.33228005      -0.49726884      -1.61920524       0.02230452
O        3.46302998      11.66469861       2.83593001       0.93470531       1.58053072      -1.28682120
O        3.27294002       9.93757005       9.82141999      -2.80762577       0.59651968      -0.64671232
O        2.11679997      11.27739999       6.10641004       1.71084564      -1.97060927      -0.07241124
O       11.25490000       7.64400998       1.82808997      -0.32218211       1.76181653      -0.41029610
O        9.02577001      11.24930005       3.23428005       0.92456105      -1.40257998      -2.36743207
O       10.75240005       8.58859997      10.45199996       3.37855188      -0.00765302      -1.85647909
O       10.85449996       5.97413996       8.87709996      -1.21069245       2.89386065       0.60054042
O        4.30436001       9.30940998       4.59323004       0.06543158      -1.12932445      -0.97797365
O        6.51315995       4.88279001       3.49306998      -0.33597062      -0.47771825       1.04449905
O        6.35215995      10.97330003      10.49959996      -2.21388268      -0.85864003       1.41920574
O        0.70886305       5.89901005      11.05970004      -3.28393582      -0.49140677      -0.59179264
O        4.53213004       9.54919003       7.82102006      -0.19788405      -0.78651439      -2.57707162
O        4.16070003       5.94398004       1.64154997       1.74890015       1.07357282       3.03051862
O        1.65044003       2.46208997       0.32035906       2.60432719       0.32356990      -0.45191482
O        3.80714995       4.33160997       4.11866000       1.98030573       0.05018931      -0.35340319
O        3.26860005       2.77116001       8.52720003      -1.40904759       2.58991388       0.43028391
O        5.14288002       2.23155001      10.22630003       3.06250007      -1.39886558       2.89447235
O       11.07730003      10.36759997       6.85318005      -0.44483266      -1.73424750      -1.54738675
O        2.41697995       6.90294998       8.87513004      -1.83125694      -3.60538136       0.15725457
O        0.89163406      10.41180005       3.94032998       0.55578862      -1.66741039      -1.86717344
O        4.37250995       2.40951001       2.15538998      -1.03511245      -0.21270758      -1.55327766
O        8.84566994       1.75946995       1.76756000      -1.55684216       0.54592378       0.42574345
O        3.71392998       7.18665003       6.19020003       0.73435529      -1.02933028      -0.53026064
O        3.94925002       4.05009995      11.50237057       0.54630904       0.81495306       0.97200501
O        6.43332004       3.60182994       6.26468996       0.28633305       3.25376044      -0.94864356
O        8.96994004       5.03591996       2.94839995       1.08590446       5.23493044      -0.61880466
O        9.78051002       1.90114003       7.58107998       0.44273064       2.27397779       0.68162299
O        1.64316998       5.12121002       6.70225001      -0.79384466      -4.53731886       4.22455581
O        7.68462001      10.58559997       8.01753996      -1.57030264       2.09726320       0.57122634
O        9.71901002       0.03221159       9.17264003       4.25951434       1.65597928      -1.58780765
O        0.17866197       7.58517997       6.25289005      -0.31451668       0.02825943      -0.85127385
O        6.89329001       3.70549002       0.96842800      -1.21302796      -1.20953256       1.27266419
O       11.08409999       0.12880400       0.97314501      -0.53450302      -0.51752201       0.70660609
O       11.65120005       2.98168996       9.69901000      -3.98353856       0.95804430       0.78149079
O        9.75378999       3.32161000       4.82204005      -2.62060076      -0.34179310       1.13164632
O        0.36335603       5.18581000       4.05818999       0.65662272      -1.21641517       0.66496143
O        8.39620004       0.45148503       5.83915004       0.21793818       0.62999036       1.75378198
O        6.91451003       1.69831999       7.92202002       0.42795412       3.01828653      -0.07917348
O        4.89382001       8.91870001       1.02968005      -0.12619474       2.65433358      -0.95968596
O        2.09494996       7.55660995       3.86884996       0.58506155       0.40400117      -1.30438404
O        1.80973995       2.68090997       4.95392999       0.85228446      -1.04802463      -2.60695903
O        8.48615002       0.88241502      11.10450061      -0.56065711       6.02169830       4.92556716
O        4.35923994       4.87176001       7.44173998       0.48564007      -0.19107439      -0.89407714
O        6.77154999       1.75369998       3.86971005       1.57915142       2.06176666      -1.29442826
O       11.47387158       2.06827003       3.12508998       1.39819521       1.11831042       0.01357128
O        8.87096996      10.16679994      11.57678352      -0.71430197      -2.98107855       3.98332532
O        9.52738000       5.91715995       0.22363803       1.18257783       0.21762165      -1.66408440
O       10.89169995       2.80794001       0.38953601       0.21743227       2.15110283       0.02752851
O        8.11306002       7.34421002      10.10589995       0.96190290       1.11462700       1.76935474
O        0.70198301       0.05805391       8.66124002       0.68157645      -1.64102596      -1.90333134
O        8.93790001       8.26772002       7.52439003       2.19836450       1.00476869      -1.82369658
O        6.62669998       8.25145997       2.40784003      -2.40550452      -1.46809168       1.84689159
O        8.54627998       8.26435996       1.52475005       2.13250119       1.59071632      -3.68754228
96
Lattice="11.90241812 0.0 0.0 0.0 11.90241812 0.0 0.0 0.0 11.90241812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.98270572 stress="0.0603736679803136 0.007600773686186596 0.001463935142699094 0.007600773686186596 0.05723683029041489 -0.008375314772287559 0.001463935142699094 -0.008375314772287559 0.044835517281566366" free_energy=-2684.98270572 pbc="T T T" config_type=melt 
Hf       8.41543000       3.83473000       6.31379004      -6.06606064       5.72273359       7.15746165
Hf       1.19610994       6.30202998       6.88972996       0.70361231      -1.56182707      -2.42394932
Hf       3.35567005       2.75707994       0.01262573      -2.26118686       0.41533168      -1.14149093
Hf       6.78800999       9.72996996       1.37203994       0.29554000       0.18495906       1.02964035
Hf       1.40719004       8.64889998       1.33144996      -1.82843166      -2.81680722      -0.18087488
Hf      10.13809995       8.39094994       5.49413002       3.61363477      -2.46414417      -4.07788700
Hf       4.72583000       7.18580000       2.31306999      -3.51427628       0.12795816      -0.97573801
Hf       8.96070001       2.84871999       2.93881999      -3.50512255       1.45649222       1.69183456
Hf       5.38380996       4.08851002       2.64023997      -1.97046477       2.53712577       3.09436842
Hf       9.62950998       6.62140994       8.58691005       1.89949631      -2.35167149       0.65976404
Hf       4.86939994       2.50566005       8.21118998      -0.64909578       2.03060291      -2.26447758
Hf       9.11389996      11.75774113       1.57629996       5.20190068       9.40468346       7.77246750
Hf       2.00991005      10.66970003       8.14602996       0.54747784      -3.20935395      -0.61038171
Hf       7.68297995       6.78727002       2.84352994       3.10736771       0.76849888       0.15911545
Hf       5.82618999      11.02659999       6.87387999       1.96542877      -0.49513923      -1.14282372
Hf       8.13325997      10.81739999      10.00309998       2.30800131       3.22925369      -2.65362630
Hf       3.63407998      11.32990003       1.56109997       0.22407355       4.00763120       1.86685668
Hf       3.41188005       2.20797997       4.60308001       3.04007343      -2.26869816      -0.12176485
Hf      11.39129996       4.67852003      10.31209997       0.84755998       5.29375908       1.15378835
Hf       8.01867004       3.61873003      11.73742109      -2.04083555       0.62614360      -3.07371647
Hf       9.38002994       2.33113001       8.90389001      -0.22955303       0.58603030      -2.38743085
Hf      10.15520003      11.40309811       6.85082001       3.63554084       4.11349575       3.40525491
Hf       5.33497005       5.79672996       6.15304003      -0.76145141      -1.62333013      -2.69133448
Hf       3.79902000       8.94086999       5.75703004       1.25085224      -0.65651885       1.94755084
Hf      11.49686917       2.15390003       0.95145205       1.83235288       0.76846508      -0.04813044
Hf       5.24213000      10.95220000      10.08280000      -3.83708961       3.45113763      -0.55531418
Hf       9.98796999       8.22806999      11.55729810      -5.04788655      -1.39383771      -1.83140838
Hf      11.78954213       3.37276001       4.75698006      -0.12668274      -1.70948092       2.46322185
Hf       4.01907001       5.19185002       9.82432995      -0.25336564       0.70828654      -0.83678069
Hf       1.99329999       7.20459998       9.59326997      -3.38922530       0.40858754       2.45694410
Hf       1.64595005       9.92208998       3.91755000      -0.66190481       1.81849902       1.92799672
Hf       6.89736001      11.47790005       3.96544997      -2.82292439       1.06117909       2.25913439
O        1.61497996       8.71927005       8.24081998       1.42072313       0.42287407       0.43204748
O        9.31559001       4.73067000       7.93572994       0.77728008      -0.37983035      -2.85833393
O        5.17768995       7.69544000       6.15208998       0.07495588       0.67681661       0.73134448
O        1.58146001      10.85640005       1.74697004       2.46993038      -3.85874986       0.56879225
O        3.49921999       1.91226999       6.72346997       2.57337266      -0.10534021       0.64773847
O        9.13563997       3.95433002      10.06040001      -2.13806584       1.17017221       4.35706837
O        3.97863999       0.87512803       0.11793297       0.40648803      -1.57207649       1.21882998
O        5.52172994       1.12515998       9.32363997       0.15653903      -5.07987909      -0.13226428
O        9.33639996       7.40742005       4.00467998      -2.11852800       0.30407489      -0.03345762
O        5.67205998       9.87850999       5.18435995      -0.39673316       3.01499902       1.62887554
O        5.49851999      11.67349998       2.55056001       1.85750116      -1.23898430      -0.22260415
O        3.15460000       0.31075405       3.50705000       0.15089290      -0.02453005       0.42549697
O        3.25803999      10.87449994      10.02909998       2.06220091      -0.54348699      -1.08859701
O        1.85353001      10.23930002       5.87340998       0.16492814      -0.62938866      -1.84402879
O       11.67868313       8.36442005       0.11663203       3.26969276       2.29054573       2.46502003
O        8.06638005      10.35580006       3.00819002       0.99011010      -0.02923050      -2.53936113
O        9.91311997      10.71070005      10.17410000      -0.00093842      -2.18526867       0.76186207
O        0.02790462       6.49837001       8.68879998      -1.44882616      -0.78872080      -0.91100770
O        3.03750996       8.56638004       4.05305998       0.42267694       0.89668818      -1.94248202
O        5.14499996       5.81536998       3.69594994       0.20408102       1.72000758       1.29761868
O        6.72775995      10.98919997      11.61369997      -3.27734217      -0.71014251      -3.33001945
O        1.27118004       6.50317001      11.31619998       0.36682992       1.02108890      -2.68294642
O        3.85114998      10.48439997       7.18613005       2.92907187       0.75899109       0.03377197
O        5.89851003       5.94761001       1.38562001      -0.88614701       1.15383688       1.13485236
O        1.44497998       2.38595005       0.20439404       0.15737487      -0.78372367       1.16231029
O        5.45234003       3.37719997       5.07739006      -1.62021542       0.43821755      -2.20542694
O        3.72879002       2.94199996       9.77757999       0.87654136       0.88812333      -0.27973797
O        6.25427998       4.28761998      11.32949998       1.61428016      -1.85576735      -0.37833306
O        9.96674000      10.35780002       5.27198995      -0.28788477      -1.24069098      -0.55729820
O        3.88698994       7.36462002       9.64798003       1.28801948      -2.43246367       1.32000263
O        0.36600400       8.63754996       3.21986000       1.79593477       1.30266417      -2.37270881
O        3.75182001       3.03997995       2.68052002      -0.22356686      -0.33405741      -1.04896078
O        9.07363004       2.22204994       1.00639004       1.27856038      -1.30276103       0.72227730
O        3.13281000       6.04849002       6.03338002      -1.93526918       1.15094517       0.73384910
O        3.12620999       4.70352999      11.51886115       2.04501344      -0.62775474      -0.28493381
O        7.35935999       5.69210996       6.16414999       0.22887943      -2.45093685      -1.08966623
O        8.30141995       4.99815995       2.65739005       2.22573202       0.09081075       0.03852031
O       10.49649997       1.44528004       6.89228006       0.14843170       0.79520259      -0.90835750
O        2.34234994       5.46641000       8.67744996       0.83569597      -0.21053405       0.93646398
O        6.51306997      10.05020000       8.60377994      -1.24401345       2.41046059       1.16846939
O        8.73824001       0.11795499       7.89720003      -1.68799771      -2.10173098       3.52274267
O        0.27198204       7.49475999       5.68869004      -1.86262604       0.77102367       0.75009698
O        6.91046005       3.36828994       2.11898000       3.71532519      -4.44291393      -1.99193403
O       11.14339996       0.28055904       1.50011996      -3.40114207      -0.78037445      -0.96514160
O       11.19066113       3.04971006       9.67680995       0.72516482      -5.34351645      -3.38232066
O        9.52989995       3.52695001       4.92297999       3.95377716      -1.71770990      -5.23108485
O        0.30206599       4.57444005       6.11523997       0.26047679       1.06337961      -0.40103482
O        7.23665998       0.28827097       5.87582997      -3.61991830      -2.48684789       0.26333514
O        7.41931996       2.92777002       7.77615006       0.42491221      -1.36325640      -0.24373767
O        4.47384998       9.61859998       1.32909994       0.49824682      -0.94855435      -1.62601510
O        2.61485997       7.14451003       1.54390003       1.88331169       2.40196143       1.33122204
O        1.58149001       2.38840004       4.71729002      -3.19041688       1.59017503      -0.20043037
O        8.46535006       1.44019997      10.25030000      -1.01395593      -1.71063373       2.25441800
O        5.00173995       4.92582002       7.76454996      -0.63631937      -2.80465321       4.37662139
O        7.99886001       1.08993002       3.55589002       3.02871324       2.45402181      -2.84985539
O       11.01699997       2.47360005       2.99473005      -0.16742536       1.58068369      -1.55412489
O        8.62109998      10.49190004       0.64894697      -0.40083589      -7.88579610      -6.63040131
O       10.30109999       6.51817003      10.82529998      -0.59206280      -0.60820652      -0.28408228
O       11.25649995       3.92593001       0.09450877      -1.16601024      -0.51819127       3.12734068
O        8.51594997       7.77499005       9.44465995      -0.98857652       3.00735764       2.92114425
O        0.24246297      10.94851715       7.86867005      -3.82461950       1.66688890      -0.71279659
O        9.53209999       7.70507001       7.07626002      -0.42791885       1.19910878      -0.70098376
O        6.20984004       8.49090002       2.65764000      -1.08239085      -3.28162362       2.39829691
O        8.18909005       8.00166005       1.27994998       0.85072532      -0.03283819      -1.27423061
96
Lattice="11.90402425 0.0 0.0 0.0 11.90402425 0.0 0.0 0.0 11.90402425" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.72069412 stress="0.0711346564419922 0.005378505676669527 -0.00019581317435736235 0.005378505676669527 0.04767445330831282 0.002621114804373508 -0.00019581317435736235 0.002621114804373508 0.05402091267989123" free_energy=-2688.72069412 pbc="T T T" config_type=melt 
Hf       7.99509005       4.19601999       6.42392003       4.53724503      -3.74576421       0.33376131
Hf       1.04982995       6.23584001       6.93436994       0.03909143      -0.07080112      -0.90030499
Hf       3.25605002       2.50948997       0.30205795       3.67389367       0.79505609      -0.58266245
Hf       6.87909003       9.76904000       1.23858003       1.60101468       3.04116310      -2.19865919
Hf       1.48981994       8.67803999       1.10474000      -3.23232147       0.61296263       1.52142009
Hf      10.19870004       8.18822998       5.40479996      -0.07236684       1.18473732      -0.20271322
Hf       4.40679002       7.24651000       2.27275000      -2.28735039       0.18652779       3.86317198
Hf       8.74797006       3.11424000       2.98001998       4.55667173      -2.23891400       1.91390319
Hf       5.75339003       3.86355999       2.96071999      -4.75773943       3.60614152       0.93935914
Hf       9.44645999       6.93352999       8.39767998       0.86573357       5.19148905       6.01479549
Hf       4.94462003       2.53179002       8.41769005       3.18039944      -1.34088195      -3.85775616
Hf       9.53072001       0.19314803       1.56075995      -1.32463924       2.07786205       2.30182538
Hf       1.80936002      10.26099999       7.97968005       0.79049464       2.55300669       0.06420107
Hf       8.07278999       6.89661002       2.73190000      -2.78505452       1.58734852      -4.77385865
Hf       6.23839997      10.83019996       7.04591005      -2.31074441       0.95221996      -0.10644270
Hf       8.21329998      10.82839995      10.12479998      -2.36899720      -3.72465881      -1.23291289
Hf       3.67332000      11.61205829       1.84225001      -1.10423868      -1.97590710      -2.59805045
Hf       3.67627005       1.94879995       4.76820001       1.78824309      -0.89118963       1.55308922
Hf      11.80424984       5.14401005      10.37790001       0.52459333       5.97309620      -4.96014465
Hf       7.99324004       3.81772997      11.15069998       2.85185159       0.01255659      -1.47355495
Hf       8.98542999       1.59059001       8.68040996       1.41008707       1.94790829      -0.69325033
Hf      10.35410006      11.61749022       6.93998995       3.11533709      -3.83365528      -1.64270610
Hf       4.91029001       5.65607999       6.01937997      -7.30595930       6.10585905       1.56398071
Hf       3.91171998       9.27156999       5.63389005       4.28889810      -3.05696792      -0.45809155
Hf      11.58440001       2.52323995       1.07073996       0.30461428      -0.69700334       3.51006640
Hf       4.65475001      11.33230004      10.13999999       1.17475831      -2.26629959      -1.39557936
Hf       9.66871003       8.44449005      11.31189999       4.50304888      -1.12524294      -0.44205339
Hf      11.71406828       2.90975005       5.12337002      -0.62085714       0.02731698       0.18833907
Hf       4.44098004       4.87086995      10.04680005      -1.09228713       2.97174429       0.79078274
Hf       2.28641998       7.26544002       9.64813999      -0.02548191      -3.96479481       3.07654591
Hf       1.40917006       9.84643997       3.99761002       1.14272116      -1.04795246      -1.75301214
Hf       6.50889000      11.52646229       3.82125999       0.85168947       1.26225937       3.83619887
O        1.95279994       8.42008002       8.16062003      -0.53797319      -1.62791037      -0.13973620
O        9.23710999       5.48634003       7.41351001      -2.62014620      -5.43448974      -3.44905242
O        4.85705998       7.77962994       6.45928998       0.30758699      -2.40704850      -1.46797312
O        1.92536998      10.64650003       2.16907999      -1.57250239      -1.49468916       1.38458134
O        4.31426004       2.30236995       6.65832002      -1.93031299       0.06776007       0.43197051
O        8.45191995       3.21145004       9.42077003      -1.19562956       2.06215008       2.41764693
O        4.29537002       0.76093701      11.65910526      -1.11362032       0.58710326       1.02489474
O        5.62554997       0.34457496       8.35164997      -2.16895211       5.00446974       2.99198491
O        9.30205001       7.83215002       3.65796999       0.85079543       0.23636814       1.34653109
O        5.64549005      10.14730001       4.91335006       1.30858290      -0.43490944       0.21539830
O        5.67239005      11.25400001       2.08197003       0.50332093      -0.00405446      -0.49398476
O        3.56780999       0.11166606       3.75695005       0.69325648       1.92682116       1.20453102
O        2.70594006      10.89260002       9.68302997       2.13470974       0.03640782      -0.36040735
O        2.15012998      10.11579994       6.01022995      -1.94509649       0.27652543      -1.93574967
O       11.55165228       9.17333001       0.49179905       1.11603032      -0.95908889      -0.17274606
O        8.32091997      10.99319998       2.89491002      -2.96651294      -0.89447247      -0.35744826
O       10.10070004       9.07651006       9.53312998      -1.53832963       1.13834942       0.59051400
O       11.70716323       6.41939995       8.46684998      -0.55469772       0.22244209      -1.03478300
O        3.43266003       8.84859001       3.68899998      -2.07475977       0.32885119      -0.26568371
O        4.12906997       6.12123997       4.18701995       0.63429483      -0.28423946       0.63382343
O        6.32626001      10.45309999      11.14920329       0.59339610       0.53853492       1.73886801
O        0.34986999       6.97992998      11.16599998       2.16259357       0.30965120      -1.03824554
O        4.34641995      10.17640000       7.25945004      -0.37149261       2.45419160       0.36992943
O        5.67708999       5.81534000       2.38142005       2.20007590       0.40046932      -1.65248743
O        1.71056995       1.50494996       1.01689996       1.04269690       3.12231162      -0.60537186
O        5.60097995       2.84753998       4.55203995      -3.52470562       0.67298972       0.55619983
O        3.77397995       2.79251005       9.86609006      -1.17516873       0.52273784       0.35810039
O        6.26602005       3.51317004      10.68670004      -0.83065643       1.07505536      -0.29740232
O       10.56499996      10.01139998       5.68555995      -0.35617913       3.29053859      -0.13618157
O        4.16105001       7.14974005      10.30959996      -2.45733560      -2.46666017      -1.20649533
O        0.43763705       8.49668004       3.15634001       1.87582266       1.11224590      -1.13801259
O        4.37894996       2.90687999       2.06192997      -3.48652798      -2.06023016      -1.41955344
O        9.19924995       2.30253006       0.93347394       1.13342871       1.18965719      -0.69303064
O        3.07948001       5.87175996       7.15469998      -1.81505187       0.23132465      -0.36972325
O        4.20230995       4.41040003      11.83902185      -1.89122727      -0.76172706       0.36687085
O        6.56924995       5.05450000       5.52960997       3.32644494      -0.06848896      -1.91507175
O        8.57779001       5.10941005       2.51370995      -0.11293333      -1.05383901      -0.37133076
O       10.92199998       1.21014001       5.95383999       0.69288410       1.62378267      -0.70131817
O        1.82722999       5.26035998       9.61314002       2.93072901       1.47155077      -0.26177900
O        6.14867006      10.11769994       8.77362002       2.12346725      -0.81205732       2.30182190
O        8.70436002      11.22680002       8.13274997      -0.04154987       2.13728680      -0.01387264
O        0.10341300       7.84692994       5.79357004       2.29048080      -2.86184201       1.33350444
O        6.93478004       2.63181001       2.50481002       4.09410168      -2.86043324      -2.26222319
O       11.37379996       0.58420594       1.43579996      -1.13154207       0.16575797      -0.69479516
O       10.76350004       2.29700004       8.68147001      -2.42398386      -2.35730909      -0.44317126
O        9.45994999       3.64265999       4.97842995      -1.95691418       1.09819062       0.65428303
O        0.53702006       4.58620997       6.10285004      -1.34787576      -0.87228905      -0.90879297
O        6.11167997       0.67042203       5.56518002       0.94107840      -3.00225969      -1.60613364
O        7.83710995       2.19468995       6.83486004       1.17590178       2.02285312       2.76449743
O        3.89130006       9.89799999       0.86597800      -0.28810289      -0.64536115      -0.20714218
O        2.62175004       6.98810995       1.42900002       0.94161515       1.79605157       0.01320881
O        1.74446000       2.24295006       5.18300002       0.32671457       0.26596127      -1.53598552
O        8.68774998       0.59084196      10.67269996       0.20357150       2.30344116      -1.69702749
O        5.41689005       4.75239003       8.11363996      -0.39628504      -2.94711260       0.84085753
O        9.37405995       1.33834004       3.42448006      -1.14504016      -1.31504236      -2.04665562
O       11.10849997       3.03143001       3.05512997       2.39969598       0.51657316      -2.02479561
O        8.81817999      10.56099997       0.43039202      -1.00730836      -2.46714328      -2.15352293
O        9.95873003       5.54324995      10.43530002      -2.66023932      -0.78678895       0.09109078
O        0.11094003       4.16094002      11.81548950       0.77309817      -6.28616378       6.31595565
O        8.13179003       7.32882002      10.03109995       2.06626446       0.60286049      -0.91774153
O        0.05427926      11.04879998       7.86985995      -0.27987254       0.27795504       0.04147209
O        8.96960002       8.14897003       6.87041998       0.20336868      -1.05017988       0.50162962
O        6.38884006       8.42907006       2.44544001      -0.82167833      -1.85679188       0.26695779
O        8.56354006       7.74567003       0.74022306      -3.21815257      -1.12582119       5.03861670
96
Lattice="11.90759067 0.0 0.0 0.0 11.90759067 0.0 0.0 0.0 11.90759067" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.64880913 stress="0.08343418024240841 -0.007698932645666029 -0.0008251434722221108 -0.007698932645666029 0.0484524988270257 -0.0031639653170502688 -0.0008251434722221108 -0.0031639653170502688 0.05490497994289545" free_energy=-2690.64886582 pbc="T T T" config_type=melt 
Hf       7.82427004       4.52590005       6.10735003       1.16086117       1.74282525      -1.33371389
Hf       0.25627195       5.71431999       7.41289005       1.34178755      -1.27500567      -0.83749167
Hf       3.80639996       2.58112996       0.46234805       1.35149213       1.94277710      -0.79155704
Hf       6.70415002       9.86266000       1.27591001       3.42230109      -1.55130263      -3.11622106
Hf       1.21516999       8.57079000       0.76207902       2.07369264      -0.13717908       2.14453596
Hf      10.34009996       8.13125999       4.85932998       1.34740954      -1.80510843       4.13953227
Hf       4.25721003       7.34043998       2.66092999      -4.07966653      -1.09262325       0.51583107
Hf       9.31514005       3.74240000       2.65583997      -3.16498218      -5.40424396       1.03054515
Hf       5.42920000       4.15751004       3.56712002       0.96967067       0.02038612      -2.36829655
Hf       8.97320001       7.44940004       8.27429004       2.60842566      -0.06816598       1.56093594
Hf       5.11139998       2.59321997       7.92915996      -0.13637628       2.77881656       2.42068915
Hf       9.57504000       0.82811101       0.93479100      -0.38094907      -2.67386298       4.51859434
Hf       2.33784002       9.40892995       7.67039003      -1.64188806       8.06067139      -3.47450099
Hf       7.92132000       6.64215005       2.53080003      -3.90115919       2.65777897      -1.12757205
Hf       6.69957000      11.32960003       7.19689005      -0.57480446      -4.46449324      -4.78327382
Hf       7.72530999      10.44820005       9.79948999       1.09758911      -3.00314962       3.36181976
Hf       3.23939003      11.35489997       2.11302995       2.05381378      -0.83109166       0.80108429
Hf       3.34273005       1.14313001       5.46228000      -1.78076917       4.00446133       0.02653801
Hf      11.74250562       5.49987000      10.71299998      -1.56083572      -0.24801517       0.59730027
Hf       8.65474995       4.54002996      10.47910001       0.76083732      -1.97722965       1.17959517
Hf       8.49627004       1.56528995       8.04511000       0.67567468      -0.89115057       2.40313040
Hf      10.91530006      11.32460003       6.68170004       1.54664969       1.90425308      -0.40310329
Hf       3.98121994       5.28013994       5.82428004      -2.53030316       2.10752752       0.11761826
Hf       4.66772005       9.21919999       5.60069002       0.17001875      -0.59030359      -4.93451211
Hf       0.35755899       2.72834005       1.36947998       0.84864890      -1.08359842       3.91806162
Hf       4.08525002      11.16239995      10.42900001       3.95331442       0.25027026       3.62872844
Hf       9.68382001       8.46386996      11.82974932      -0.36501974       0.72504130      -3.07601961
Hf      11.41680003       2.86408003       5.37590996       0.97514304      -2.70345970       1.70379583
Hf       4.90172005       4.90665003      10.77530002       2.98176483      -0.77365581      -0.16562799
Hf       3.03409995       7.55478995       9.72850003      -2.13027099      -2.51752257       2.20844382
Hf       1.23540003       9.82108000       4.23202000      -2.16764871       2.14694341      -3.72016409
Hf       6.66962003      11.36720003       3.92337001       0.46117057       1.56666116      -1.31166789
O        2.16531999       7.60569002       7.90789003       0.74788084      -1.74487926       4.17586357
O        8.91246998       5.75533998       7.26340002      -2.81821984      -0.69898924       0.09785470
O        4.81161995       7.35913002       5.70587001      -1.67900073       0.70372429       0.35418374
O        1.84052997      11.83610345       3.42166999       0.81706457      -3.62632134       0.23887482
O        3.54817005       1.61885005       7.43494005       1.33025389      -2.34260437      -1.29765152
O        8.36336001       2.82552004       9.37647998       0.39817242       1.63475606       2.56419168
O        3.67901006       0.45713098       0.03676326       0.45249684      -0.04766800      -0.65230724
O        6.31921000       0.73930396       8.44136997      -1.09819067       2.23122957       1.30538382
O        8.85056004       7.61179004       3.86934003      -0.07074282       0.49646253       1.14970883
O        6.57652006       9.93058006       5.18056998      -1.48295770      -1.23429452       0.62357205
O        5.40560999      10.87910003       2.27454998      -0.41559759       0.50906411      -1.58023887
O        4.47923004      11.67876464       4.28508999      -0.66526787       0.77384584       1.05672308
O        3.05698003       9.72037000       9.85211999      -0.93138144      -3.18250239      -1.90861011
O        2.18682998       9.04631999       5.73805003       0.78611297       0.45252322       0.35169203
O       11.59369872       9.36326005       0.02672409      -2.41632977      -1.08817505      -0.83935080
O        8.21860003      10.88989998       2.29107998      -4.26088118      -1.31059047       0.92701860
O        8.58361996       8.51755998      10.05110000       0.64818786      -0.01062551      -1.74870702
O       10.85229998       6.92823004       8.77488004       0.46141338      -0.77832834      -0.52436492
O        3.54247000       9.18656998       3.42068000       0.02370960      -0.07755273       1.00362883
O        3.34495999       5.28652003       3.79151000       4.37558263       0.25930119       0.84907011
O        5.89325000      10.31809998      11.06429998      -2.31008953       1.71704169      -0.13203416
O        1.23445004       7.19103997      10.92280006       2.97714594       1.58799125      -0.43614040
O        4.27748997      10.31459998       7.08365005      -1.69812124       0.15158345       2.44319708
O        5.98168005       6.13733001       2.77048994      -1.26018730      -2.81772602       1.39778180
O        2.64732997       2.28158999       1.86182003      -3.49089532      -0.45084349      -0.13283423
O        4.59877999       2.87953001       4.91848998      -0.89703860      -0.72011711       0.65013412
O        5.05190001       3.05065995      10.17419996      -0.27042821      -0.89880650      -2.04928088
O        6.95327003       5.25540002      11.04410006      -2.51367743      -0.34331496       0.25138188
O       11.11039998       9.99683997       4.92329005       1.54792112      -1.16652863       1.13828522
O        4.79446004       6.59387001       9.85885004      -3.52388201       2.04727111      -0.92148612
O        0.07091899       9.15602999       2.57464997       3.21722263      -0.92757465       1.96943118
O        5.18613999       3.21004996       1.62021002      -0.44003914       0.41000923       0.19884864
O        9.25776999       2.59415996       0.72418394      -0.31018695       4.20133882      -1.31396659
O        2.21845999       5.83956999       6.39863006      -1.22703755      -0.95704190       0.60084849
O        3.18752997       4.42937998      11.49890001       0.70893093      -1.33574336       1.79666732
O        6.11797005       5.45834002       5.37137995       1.33377610      -3.51369482       0.11145597
O        9.21866999       5.51824996       2.01072005       2.28109893      -1.76053594      -0.72801197
O       11.43905567       0.63407897       5.34195999      -1.21051615       0.75403683       0.50452817
O        0.90579101       4.78732001       9.41041006       1.32821960       1.83372784      -1.87378848
O        6.77279001       9.66669999       8.27266001      -1.94514859      -0.32827059      -1.16870555
O        8.50864000      11.30069995       7.76567005       0.74965386       0.49026616      -1.47259701
O       11.36099999       6.47258001       5.65383003      -0.93659225       2.89503750      -0.19916034
O        7.39145996       3.70443002       3.42263999       0.03196519       1.19353502       0.67957480
O       11.65912069       0.92299796       1.10767004      -1.96040447       0.97680881      -1.27255670
O       10.29459999       1.11724005       7.48798003      -0.39088242       1.04392647       0.08174485
O        9.64365999       4.09890004       5.20646006      -0.66406145      -1.79128387      -0.91985093
O       11.72691263       3.83337006       7.09854002      -0.20213165       0.59654515      -2.47515267
O        6.99298994       0.56760401       5.39615000       0.29224016       0.75110820       2.39654806
O        7.14059001       3.29124996       7.41392006      -0.93053311      -1.52574056      -1.71122792
O        2.83614995       9.99019005       0.69409203      -1.15289484       0.02792295       0.60883658
O        2.21816004       7.14232994       1.83850997       2.40112000       1.31135329      -0.47905740
O        1.55246999       1.97472995       5.61983005       1.45671872       0.50631323      -1.72885697
O        8.74060999       0.00493308      10.08449996       1.19690659       4.79030186      -0.36233456
O        4.11429001       4.20433997       7.51715006       2.04743591      -0.43825080       0.21270506
O        9.06216995       1.38442996       2.88644999       0.07240574      -0.36997159      -3.02437462
O       10.95159999       2.87576995       3.09244000       5.20730778       0.91392092       0.50757046
O        8.62501003      10.24570004      11.74954467      -1.22157431      -0.74162614       1.57792848
O       10.43179996       4.27312000       9.93836000       0.59316194       0.83966474       0.38039502
O       11.67882966       4.33348006       0.63218804       0.59355870       0.35768019      -1.72941506
O        9.51589000       6.43619005      11.49240001       2.20395677      -0.83655638      -2.25972800
O        0.94581802      10.97249996       7.50526997      -0.43387480      -2.43695897      -0.35466494
O        9.46180001       8.62544001       6.94789995       1.26212881       0.83911101      -3.38287396
O        5.69245004       7.98471006       1.58190996       0.29177486       4.17088523      -1.09860466
O        8.36106006       7.90523999       1.12554000      -2.39235064       1.21757825       2.73924790
96
Lattice="11.9137165 0.0 0.0 0.0 11.9137165 0.0 0.0 0.0 11.9137165" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.00960843 stress="0.04200621491180856 -0.0017103638477958248 0.0014729540984199587 -0.0017103638477958248 0.060594161592199915 0.019321339050961145 0.0014729540984199587 0.019321339050961145 0.04745791206342386" free_energy=-2687.00960843 pbc="T T T" config_type=melt 
Hf       7.69852006       4.72353995       5.61312001      -3.31959453      -0.12974092       1.64110262
Hf       0.39562295       5.19567005       7.31974000      -0.53528858      -0.49789362      -0.71826295
Hf       3.94126996       1.87137001       0.81195898       1.46709838       1.65752394      -2.97713197
Hf       7.16957999       9.69406995       1.17715001       1.92325622       3.04536275       3.79641223
Hf       0.95763097       9.28948002       0.79163703       6.04378453      -2.50871942       0.64034844
Hf       9.02934998       7.92705004       5.32365006       0.03182431       1.81051042      -1.18745366
Hf       4.02187995       7.51818999       1.94064005       0.90526509      -3.37491306      -3.69326429
Hf       9.17191999       2.98323000       2.31937996      -0.21516301      -1.59287052       1.75325650
Hf       5.27426996       4.58431996       3.12325000      -0.68517613      -3.56109262       0.47552249
Hf       9.81630004       7.10085000       8.44033000       1.83250171      -1.57532377      -2.64372318
Hf       5.65838999       2.81494005       7.91700999      -2.24354405       2.38760636       3.72923991
Hf       8.91744003       1.02699000      11.86802513       1.40211697       2.63681052       3.27760269
Hf       1.46894004       9.82995995       7.65149995       1.26689500      -1.31245147      -0.43039752
Hf       8.12379006       6.18491002       1.92461003      -2.22788950       0.91982720      -4.37606871
Hf       6.92789000      11.23530004       7.02926000      -1.51223677      -0.20457657      -2.74367567
Hf       8.20364996      10.33479999       9.94477005       0.72438385       1.79277229      -6.46009712
Hf       3.46760001      10.41889999       2.90362004      -1.87354571       2.62897893      -1.93375416
Hf       3.38145002       1.76967000       4.98182003       1.50210924       2.89521879       2.22078467
Hf       0.60672603       5.56675004      11.61119996      -2.67300850       1.38194888      -2.72753279
Hf       9.27910997       4.53987000      11.02430002       0.62719715      -0.92985072      -5.49000539
Hf       8.81307004       1.82491998       8.23560005       3.46868125       2.69978979      -0.68024587
Hf      10.39710003      11.04380003       6.16399001      -1.39009320       0.77711539      -3.52695110
Hf       4.02112998       5.56772005       6.36048996       1.98830752      -0.99379232       2.49627753
Hf       4.00552004       9.46933997       5.93598006       0.78143362      -3.16397689       1.57942540
Hf       0.33163903       3.11637995       1.43494997       1.37208744      -1.94463026      -1.25081539
Hf       4.68608001      10.64439996      11.49390000      -1.34806126       2.30062257      -1.80642827
Hf      10.16140002       8.71220006      11.73479547      -1.01776645      -5.06958592      -1.24959581
Hf      11.40650003       2.25789005       4.89410005       0.94248720      -1.64429434       4.25284220
Hf       5.49851006       5.05597005      10.93029996      -2.03694417      -3.97791630      -0.25149951
Hf       2.47750000       7.62305000      10.22890004       1.98719805      -0.33494144      -0.99633039
Hf       0.57764703       9.34775001       4.18395999      -1.67718323       0.84607489      -1.39379075
Hf       6.22904998       0.63531001       3.50083999       3.22195039      -1.91212360      -1.52203968
O        1.51519004       8.29262005       8.62436999       0.20645903      -1.81723580      -0.83762110
O        8.75841003       6.27623997       6.40002003       0.39991376       0.16573082       0.86971211
O        3.30898996       7.34107997       6.48150997       2.89255871       2.27929556      -1.12567552
O        1.52616996      10.75039998       3.20557998       0.86868492      -1.00151030      -0.40411792
O        4.19682001       2.45450998       6.70193005      -1.17328526      -2.91095548      -0.33738456
O        9.57329001       3.16174000       9.46617998      -2.73307303       0.82332937       0.17052810
O        5.07197994       0.80090603      11.30873845      -3.11288217      -2.94075641       1.14994283
O        6.30185994       0.89815400       8.12394005       1.57541949       0.47189089      -0.63078642
O        8.14155996       6.92114005       3.55968994       0.86634959       0.77019398       4.47658416
O        5.92369999       9.78204000       5.88547996      -1.97360725       0.40407581       0.35325185
O        5.23548998      11.37860001       1.61973004      -1.70291825      -1.32521394       0.62597697
O        3.83526004      11.08161155       4.67027003       0.49907853       2.75840595      -0.52554717
O        3.59301999       9.27420997      10.25749999       2.23423975       2.36727759       2.80354915
O        1.72548000       9.37120002       5.70208998       0.50322038      -0.35921312       0.74006451
O       11.15100001       9.89620998       0.78220101      -1.12721542       2.64503821       1.68863923
O        7.28180994      10.71539999       2.89547999      -0.46936490       1.25081297      -0.52753278
O        9.62344997       8.74340994       9.59748998      -0.97299540       0.63697264       1.82763234
O       10.69850002       5.80550997       9.43129995      -1.50270663       0.94307060      -0.87036143
O        3.70685996       8.58232994       3.43264004      -0.20893415       1.94304883       1.11411158
O        4.05552000       6.02999000       3.09766005      -0.04665086      -0.60324052       0.15706686
O        6.63325998      10.43489999      10.73769996      -6.21806550      -1.16768429       5.23445870
O        0.71098606       8.86070000      10.62600005      -1.06426188      -0.15126143       5.70843579
O        3.32765995      10.15149996       7.59845997       1.75963734       1.50253773      -0.71719881
O        6.09604000       5.96285002       1.28587006       1.90286248      -1.26289129       1.79001004
O        1.79507005       1.82156996       1.23921999       0.76411800       1.95978014      -0.63779636
O        4.21124002       3.64595001       4.81469001       0.63704715       2.32816787      -3.90260813
O        5.45383004       3.23212004       9.94275997      -0.44806182       0.19567182      -0.79260044
O        7.15488002       5.14154997      10.13579994       5.31299996       1.64972706       0.93360120
O       10.49290001       9.24400001       4.72225005       0.63223517      -0.09790516       0.83858601
O        4.07809995       6.14841997      10.28029998       0.23642083       2.04239464       1.42099955
O        0.65631997       8.07630996       2.74456001       0.41754305       1.74646973      -1.21656646
O        4.18931997       2.17459995       2.62248004       1.74576647      -2.21021388       4.70749917
O        8.82849997       2.89534001      11.82197743      -2.20929498      -3.34309049       0.51083232
O        2.11329006       5.18285995       6.62347000      -2.26853418      -1.04445002       0.47996763
O        5.23348002       3.48889995       0.75432601      -2.40037120       0.38701788       0.77684808
O        5.96894996       5.83783998       5.53879998       2.30274712      -2.44297149      -1.76073533
O        9.25596995       4.61784003       1.21045004      -0.60526729       2.34138327       3.18301794
O       11.64490005       0.05685511       4.94992999      -2.22190817       0.42684944       0.21388696
O        1.67540999       5.81161003       9.86780994      -2.89169967      -0.72523534       1.87284633
O        6.81012006      10.02559997       8.38046000       2.52522820      -1.77449787       4.92828910
O        8.82508002      11.67590001       7.21623006       0.48789797       1.66490849       1.50591948
O       11.27900003       7.03655001       7.00417996      -1.48168466      -0.48402177       1.40941294
O        7.25419002       3.57561000       3.90421997      -0.02724446       3.04326080      -0.70555191
O       10.81249999       1.84565997       0.87327196      -2.66138465      -1.15482126       0.49783144
O       10.56780000       1.94015004       7.48520997      -2.25596092      -1.99340760      -0.41582044
O        9.56828005       2.21168997       4.76396998      -3.25428202       0.26036287      -1.44727041
O       11.48499998       3.85849000       6.12741001       1.09434643       2.58416022       0.77919999
O        6.58684998       0.55314004       5.36131003      -1.12266016       0.99989312      -4.01519014
O        7.39755003       3.60420995       7.24674001       1.44241827      -0.54177535      -1.80274022
O        2.62883005      10.52000003       0.93707301       1.57006874      -1.09686488      -0.75698383
O        2.40390004       7.30851001       0.64245205       0.44857909       2.33102193      -0.66317928
O        1.59605999       1.99279997       5.25988999       0.71852948       0.10571403      -0.78668924
O        8.52722996       0.72581196      10.09909998       0.35472061      -2.90767944      -1.81050445
O        4.94046002       4.88543997       8.05040001      -1.04370790       0.00220278      -3.45389633
O        7.56433003       2.01794995       1.89755005       0.34082241      -3.64489822       0.67411814
O       11.14100000       3.00294005       3.11443004       1.69369240       1.71703874      -2.69684420
O        8.65054002      10.46550001       0.09293152       2.76002017       0.29943764      -1.62168421
O       11.13520004       3.91000003      11.10750005       4.44708004       2.43410804       3.82234054
O        1.41888003       5.07912996       1.32043997      -1.91188812      -3.58599672      -0.51318151
O       10.70949996       6.79749997       0.21348355       2.23323786       0.27926175      -1.58782275
O       11.76453449      10.79340004       7.28632000      -0.06632951      -0.28839278       2.74087185
O        8.44959005       9.37505005       6.34773001       1.22120226      -1.47897603      -0.44283026
O        5.95731002       8.37087005       1.34021996      -4.62533913      -0.91621036      -0.09300634
O        8.78381996       7.84789995       1.11620003      -2.02664896       2.45938901      -0.71005541
96
Lattice="11.91810041 0.0 0.0 0.0 11.91810041 0.0 0.0 0.0 11.91810041" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2679.12624378 stress="0.0363702878530981 -0.006814097789386493 -0.002478438586887661 -0.006814097789386493 0.08088075469188623 0.0006013436330876712 -0.002478438586887661 0.0006013436330876712 0.039694423613699015" free_energy=-2679.13030697 pbc="T T T" config_type=melt 
Hf       7.17963996       5.08298997       5.33382999      -1.56892237      -1.06907050       3.49526199
Hf       1.07009000       4.97283002       7.42086004       3.70712740       6.28359196       0.50389437
Hf       3.14239000       2.12977003       0.89106595       3.33002974      -3.27754984      -1.10272521
Hf       7.52767995       9.69793004       1.95070998      -0.82845917      -1.01623637      -0.75814084
Hf       1.41239001       9.31904004       1.18510003      -3.95366006       1.83890450      -1.40924180
Hf       8.46557999       8.01880997       4.95159006       0.09570503      -1.89814535       5.44574357
Hf       4.12403006       7.54458995       1.50941002       1.57702382      -0.51694396      -0.31591311
Hf       9.66372998       2.73402999       3.02907997      -3.49242505       0.19896915      -4.48742137
Hf       5.27611004       4.21643002       2.51347005      -2.51649309       6.45276450       1.10911398
Hf       9.66847994       6.47183005       8.46724995       1.14664223       0.91057779      -0.85696644
Hf       5.53729998       3.10479995       7.87145994       0.14393436       0.14112449       0.00639073
Hf       9.09319002       1.10697998      11.90715352       1.07947399      -2.15304625       0.28449307
Hf       0.71533595       8.99100005       7.79048002       2.30727703       2.14235935      -0.44324680
Hf       8.33431999       6.29422997       1.69556002      -0.41882347      -0.12663144       2.74810921
Hf       7.07073998      11.65519999       6.72319995      -3.19692524      -1.38516564       3.50743873
Hf       8.00629001      10.13589997      10.28390002       0.76772671       1.04593629      -3.66465518
Hf       3.12635002      11.20070001       3.42240005      -1.59340782      -2.93449128       3.05958156
Hf       3.99504999       2.39876000       4.79909999      -0.66521611      -2.28834080       4.66594963
Hf       0.83863597       5.58482996       0.38011005      -0.15792106       3.03885575      -2.93331343
Hf       8.54439999       3.93355998      10.16650005       4.11422935      -2.80918129       3.34992981
Hf       9.51423005       1.79523002       7.84605997      -5.30518901      -5.96758238       1.49694709
Hf       9.88590995      10.43700005       6.02795995       3.75574172       1.81876212       1.28793422
Hf       4.30564999       6.30491002       5.82257997       2.36049376       3.09429963       1.63658398
Hf       3.25608999       9.80326996       6.29058006       4.34687742       1.73787826      -1.94996846
Hf       0.06848760       2.71123996       1.24763001       1.87671299      -2.15737125      -1.23705808
Hf       4.69999002      10.71069994      11.62101244      -1.70097978      -1.04773969      -0.96936151
Hf      10.31279998       8.72242995      11.72833744       5.67151838       2.34114502       1.23325338
Hf      11.62770743       2.32960999       5.40707995       2.68797154      -3.01070974      -0.63193252
Hf       5.48819001       4.79004998      11.11289996      -2.78603220       0.81412082       0.15046614
Hf       3.25081003       7.74618998      10.21609997      -4.88374513      -0.32683949      -2.29882227
Hf       0.41017799       9.27427995       4.33773995      -5.61711964       7.02483306      -7.40454837
Hf       6.28589005       0.66865096       2.80986999       3.19024937      -1.83470480       2.52437371
O        1.91514995       7.35481005       8.19292996      -0.79953104       1.71359042       2.18481038
O        8.82411995       6.14778000       6.13981001      -0.92233312       0.77495607       0.42384134
O        4.59286000       8.08449003       6.62632999      -2.52052349      -1.82917245      -0.63370492
O        1.30560001      11.04490005       2.94182005       0.95296195      -2.18262514       0.01269912
O        4.22902995       2.24791999       6.85621000       1.24454475       1.04046983      -0.44600149
O        9.23158002       3.53116999       8.46010005       1.49391146       2.07842961      -1.25620229
O        4.07922003       0.80032297      11.54499999      -0.63088223      -0.20731004       1.42064158
O        7.03682000       1.38034998       7.94591005      -0.16804555      -0.93568437       0.15387138
O        8.42617994       7.72030994       3.17244995      -0.59100755      -1.12266121      -3.59409786
O        5.43421997      10.74420006       6.29010000      -0.05981854       0.63491564       0.32549199
O        5.78852996      10.70140001       1.36573005       1.78314534       2.78412770       1.89900154
O        2.70682002      11.56131741       5.43206005       1.77653671      -1.66443902      -3.12663532
O        4.12359004       9.36539001      10.05040000       1.19645049       3.01407714       1.40789494
O        1.25667001       8.74103005       5.79655000       2.82558086      -2.27207490       5.95859681
O       11.80873837      10.44210005       0.17072095      -0.38690391      -3.56703905       0.29075768
O        7.91014002      11.01799994       3.43407001      -2.85965174      -1.34832844      -1.50420537
O        9.47797995       8.76675003       9.99664996      -1.30841711      -1.36262927      -1.09239298
O        9.38871004       5.64769996      10.31710003       0.56276826       2.04753161      -3.01710723
O        3.66003004       9.35757996       4.26156994      -1.54874352       0.84321721       0.13337914
O        4.10878001       5.67674997       1.89098004      -0.93881245       1.88220398       1.50241949
O        6.29069995       9.67216001      11.12929998       2.19391822       1.14344906      -0.42542720
O        1.88163994       8.80849997      11.17250000       0.48439522       0.65472166      -0.79655606
O        1.98445001      10.59430003       7.59115003      -1.87187407      -4.18464344       1.60280782
O        6.46566994       5.60703004       1.46034999       2.53956198      -1.31776103      -1.29151464
O        1.57411005       1.26515999       1.36616994      -0.89637865       1.70023604      -1.26441686
O        3.98927996       4.20372997       4.20956996       0.51587787       1.17989602      -1.30507505
O        4.40549995       3.93492997       9.86252997       0.97846718       0.09966004       0.49555041
O        6.95897001       4.53150002       9.72157996      -5.13284994       2.20911799      -0.55485067
O       10.36380003       8.63593005       4.64432999      -0.60202661       1.13909093       2.51036171
O        4.63524005       6.79615005      11.24047643       1.56270213      -1.75512285       1.57469768
O       11.79341241       8.75986005       2.45230004       2.37639225      -1.14422100      -0.40561283
O        4.28026003       0.80596500       2.46316005      -1.27668739       2.66960849      -0.75279798
O        7.89399004       2.67008998      11.60009999       1.09329991       0.08542741      -0.37752297
O        2.65409005       5.66735994       6.51924002      -4.22968928      -2.04241487       0.90125095
O        4.78512006       3.55394000       0.89359497      -1.11050045      -3.70787327      -5.24792356
O        6.27509999       6.91972001       4.82054005       1.55563693      -3.48275950       1.00614475
O        9.65756999       4.88371004       2.32477994      -1.25249244      -1.65073013       0.15490848
O       11.47110002      11.24875737       4.87219000      -1.26091833      -2.86663104       1.37979456
O        1.96811005       6.13824004      10.88840001      -1.44823528      -2.84762311       0.62694303
O        7.79174001      10.39139997       8.39862994      -1.39872821       2.25667540       1.60619885
O        8.83910005       0.26907400       6.01096998       1.53859749      -0.23853573       1.09757315
O       11.39812942       6.50331004       7.48928996      -1.60622887      -1.92967611       2.39014662
O        6.47353005       4.01127005       3.86938995       5.57814169      -0.35171182       2.73601338
O       10.55250003       1.37634002       1.41066998      -2.56456335       0.70062355      -2.58057280
O       11.21720002       1.38233995       7.33985999       1.82275567       2.13994361      -2.97391039
O        9.59108999       2.65311002       4.81221002       1.22774108       0.47485939       4.78085082
O        0.59947294       3.95206998       6.01756998      -2.68864611      -1.17110842      -1.17440774
O        5.75883005       1.31575995       4.61500002       1.40948804      -1.28065821      -2.83686739
O        6.95133003       3.30774005       6.63370002       1.36920821       3.93510430      -2.65017787
O        3.27342999       9.65871997       1.84393000       2.16087460       0.38173144      -2.41767320
O        2.26353998       7.42717997       1.03631006      -0.56047775      -1.80427743       2.58072035
O        2.30234996       2.09611998       5.40990001      -3.90385956       0.44651311      -1.78373823
O        9.35741001       0.58729098       9.81343002      -0.16131049       3.03659983       0.22941353
O        5.11362998       5.11116996       7.11927001       1.51199257      -0.07111404      -1.30319069
O        8.14653995       1.41414995       2.14521004      -1.85559493       1.11593732       0.11954415
O       11.51410005       2.32527002       3.27775995       1.68133256       1.66797720       1.91681646
O        9.08999001      10.97690001      11.91005271      -2.63911247      -0.78273696       0.73635959
O       11.46509997       3.87920999      11.53463744       1.50158898      -0.02501379       2.28610768
O        1.45228001       3.97053994       1.70970001       1.26120996       1.55280289      -1.49194749
O       11.19420000       7.06074999      11.72717935       2.53860277      -1.47623667       0.60875944
O       10.84069996      10.01150003       7.83390994       0.69112054      -1.30982839      -2.48188631
O        8.35477002       9.29238998       6.51790996      -0.18709345      -0.43902713      -3.43073887
O        6.29812004       8.26342004       1.94025995      -1.32050592       0.00814593      -0.23056297
O        9.00876994       7.83188005       0.86081305      -2.19977754       1.89565540      -0.64879932
96
Lattice="11.93143233 0.0 0.0 0.0 11.93143233 0.0 0.0 0.0 11.93143233" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.52597816 stress="0.05254597105402976 -0.009704815516678896 0.0031360052286190493 -0.009704815516678896 0.04969251096064927 -0.0087645106336581 0.0031360052286190493 -0.0087645106336581 0.037920399175256775" free_energy=-2689.52597816 pbc="T T T" config_type=melt 
Hf       6.66399000       4.63616003       5.79905004       2.96168586      -1.31672954       0.95002757
Hf       1.87960006       5.38816003       7.19557003       3.14308020      -1.12139813       0.90612429
Hf       2.99071004       1.82959005       0.04717581       1.69511154       0.86042725      -1.57335789
Hf       7.67299997       9.30202002       1.23267004      -1.64011864      -3.50999174       1.39902535
Hf       1.10364997       9.05891005       2.09235002      -1.42184054      -0.01330964       3.51025892
Hf       7.67200000       8.24055995       4.59377994       1.85762905      -1.84805486       1.58746223
Hf       4.20724998       7.70131004       2.61423994      -3.67000472       4.26215783       0.06872132
Hf       9.35030999       2.43743998       2.83568995       0.10291537       4.02767679       1.96495374
Hf       5.61525003       4.45295002       1.78412998       2.57302388      -1.01734684       0.75687326
Hf      10.20590000       6.04426997       8.06868003       2.52579207       3.51008704       0.24795970
Hf       4.68959006       3.59422002       8.11404000       7.85637546      -3.07664072      -5.02523136
Hf       9.80399006       0.15696599       0.31866100      -0.90824343      -1.35392459       1.35758026
Hf       0.16944101       9.35508996       8.01266995      -4.70737796      -4.22176927      -0.78411943
Hf       8.93734999       5.24508999       0.80795699       1.56390905       3.11996513       0.03015215
Hf       6.75931999       0.66427295       7.48513002      -2.56503237      -1.21719995      -1.70434690
Hf       8.27246997      10.00400000       9.99186000      -0.81858505      -2.33615858      -1.18984473
Hf       2.98125999      11.29270004       4.01184998      -4.09002973      -0.26633901      -1.26086219
Hf       4.58961002       2.88734995       4.14055005      -2.70140642      -1.51840533       2.33011434
Hf       0.83987094       5.18769001      11.35109999       2.09432608       1.90089646       5.56891449
Hf       8.15306998       3.65062002      10.32539997      -5.19143528      -4.14947793      -4.13104120
Hf       9.66300002       2.85826995       6.75144000       1.60958913       0.49833529      -4.03253381
Hf       9.02931998      11.07030005       6.46918001       5.08775184      -3.04752609      -0.80913148
Hf       5.13486002       7.14614001       6.32497004      -1.97978910      -1.90223565      -0.59693383
Hf       3.53048004      10.17179996       7.40749005      -0.15374019       0.32387567      -1.26244670
Hf       0.09518956       2.53531006       1.26319995      -0.19248079       5.61282907      -0.26380830
Hf       4.25186005      10.04880002       0.56892195      -2.17542825       1.07348103      -2.68294754
Hf      10.71859997       8.53666004      11.13080005       1.16837882      -5.39206531      -0.32872989
Hf       1.08551002       2.58375000       4.58718997      -2.41968098      -2.08299466       4.41416471
Hf       4.59467003       4.79164998      10.91329994       0.87470178       5.76466003      -3.90630817
Hf       3.24279997       7.92229997      10.27409994      -0.59004473      -1.34535020      -0.21476798
Hf      10.87670004       8.95809004       4.62536996      -0.01575146       0.73026265      -5.13943532
Hf       6.90112006      11.87050197       3.72222997       3.31945807      -1.23809228       1.19080886
O        1.81195003       7.60014999       8.82344001       0.76252950       0.53329441       0.47191101
O        7.27898005       6.46052996       5.99526996      -0.72000099       2.40408617      -0.18884105
O        4.50068005       8.46977995       7.47018996       0.21344085       0.88054129       0.25132568
O        0.92989300      10.32440000       3.61903000      -0.03639451       0.45170608      -0.07056474
O        5.23457995       2.65419998       6.05358997      -1.35841709       1.29125757      -0.65257414
O        9.36876004       4.33151000       8.18266005       0.93413217      -0.49664079       1.19624274
O        4.02697999       0.25575705       0.47323795      -0.36192834       0.04156910      -0.42151548
O        5.76215996       1.62918005       8.59284002      -2.46629437       2.97699868       2.47896409
O        8.10870999       7.42698994       1.37094997       0.77717082      -1.08527246      -0.64764693
O        5.01423001      11.33062338       7.18013994       0.76327970       1.13009842       0.04270980
O        5.31259004       0.84758795       4.11648005      -1.32878664      -1.32101528      -0.65419883
O        2.13886996       0.82214203       4.91972997      -0.68724926       2.39031644      -1.65838137
O        3.71248999       9.91158998      10.32119999       0.34720502      -0.87174793       1.22050250
O       11.66273838       8.54101000       6.31847004       1.23219635      -0.60972870       0.89978348
O        0.21188601       9.08234994       0.40220894      -0.91859010       0.97652777      -3.64205061
O        7.67568001       9.72630999       3.22158003      -2.03658871       1.45594189       0.88811970
O       10.99710000       7.77806995       9.06044002      -0.03690084      -0.13673001       0.56058448
O        8.92162997       5.17747003      10.58410003       2.41104839       3.35532950       3.13784912
O        2.56119005      10.32980005       5.45612994       3.37380208      -2.42758703       3.77732969
O        4.53071003       6.08551001       1.95949997       1.55277052      -4.56795255      -1.45087226
O        6.91416004      10.02559995      11.39768937       1.50129389       0.64947855      -1.01502692
O        3.50603003       8.22974995       0.59203803       0.36014084       1.33002423      -0.09386868
O        1.63496000      10.35569996       7.95875002       3.52832321       2.99468745       0.53285938
O        6.47072000       4.70364004      11.83638582      -0.36233016      -0.61867341       1.74040381
O        1.84984998       1.89229999       1.40151997      -0.15425600      -2.18021781       3.74895855
O        5.62399004       4.61820000       4.21494002      -1.99157816      -0.92742325      -4.15539648
O        3.44979003       4.49132998       9.01892997      -3.12526487       1.09869589       2.90209654
O        6.24338004       4.23705994       9.48113003      -2.63668622      -1.77678982       0.48391092
O        9.30604998       6.97190006       4.44142999      -0.82792054       4.30058099       0.92298224
O        4.73959004       6.73063003       9.96056994       0.11402961      -1.46666165       1.36490637
O       11.05970005       8.47479998       2.71155998       1.68897456       0.45016949       1.58022878
O        5.35655999       2.58079995       2.34042001      -0.09833880       2.10610368       0.15261301
O        9.09347994      10.58389994       1.36450998       1.89660510       2.59532194      -2.85503389
O        3.07503997       6.43953995       6.20430997       2.33399100       0.67145802      -0.65631332
O        3.84689006       3.58102004       0.41373005       1.84008441       0.52646973      -0.94673052
O        5.64363001       7.73672002       4.35708001      -1.34778298       0.33121170       0.32854847
O       10.22680005       3.59664998       0.81539003      -1.73974591       1.19024780       1.32469309
O       10.00640000      10.72199995       4.53171001      -0.91521453      -0.91365797       3.29426246
O        2.57861006       6.39682005      11.41239999      -2.15957858      -3.97471542      -1.02719122
O        7.60731994      11.03050002       8.38865003       1.00359005       0.15868944       1.13079497
O        9.43454005       1.03630002       7.16607994      -1.43768318       0.46408286       0.59273495
O        0.02686911       5.70307002       7.39695996      -4.15488156       0.06644669       0.66117116
O        7.84122004       4.41121996       2.16314995       0.04508751      -0.97730874      -0.30863119
O       11.06939995       0.79980197       1.68858999      -1.77643916      -0.22206247      -3.05824899
O       11.59510005       3.03497004       5.97986004      -2.05807503      -0.50452180       1.02563611
O        9.33994002       3.00529001       4.71643996      -2.77276262      -0.77110980      -0.12882175
O        2.13168998       3.57197005       6.54722005       0.55068778       1.44691296       0.08740490
O        7.55260001       0.05726706       5.60488996      -2.75493509       2.44535450      -3.18638028
O        7.30882999       3.41769997       7.05221995       3.66712887      -2.79854068       0.60767526
O        2.86434997      10.16000001       2.13369995       2.97347659       1.91423994      -0.41410691
O        2.18557997       7.75633005       2.94319001       3.43245508      -1.81262267       0.65919402
O        2.46463994       3.37865996       3.77402003       4.81372328       1.34242372      -1.14810335
O        9.00730004       2.05203001      11.11460003      -0.11564518      -2.23306281       0.66353230
O        5.53569995       5.30897994       7.16591004      -3.61386016      -0.07944460       1.22399408
O        8.28337995       0.85205997       2.54696003      -1.46391235      -0.37557835       0.44777155
O       11.19439733       2.84937005       3.19005003       4.14871837      -0.89834290      -0.83585001
O       10.12529995      10.50999999      10.67689997      -1.58022459       1.32247947       1.11961653
O        1.24858001       3.17841999      11.29639998      -0.78122180      -1.84964321      -1.34080299
O        1.01218003       4.70320001       1.28008997      -1.54639141      -0.82763268      -1.59201530
O       11.23660000       6.48160004      11.85860000      -0.94210085      -0.05119057      -1.51892432
O       10.42189997      10.48940002       7.77699004       0.33352586      -0.77192956       0.58290397
O        7.79032998       9.57368000       6.11483998       0.08325932      -2.95407991      -1.38673893
O        5.56177001       9.13820002       1.67008005       1.28223590       0.44884584       1.09029096
O        8.91696001       7.78398997      10.42749998      -0.84966458       5.05064869       0.48302926
96
Lattice="11.93703454 0.0 0.0 0.0 11.93703454 0.0 0.0 0.0 11.93703454" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.2119762 stress="0.06363917152847273 -0.004641532489899132 -0.0003196254790837602 -0.004641532489899132 0.05877626089249698 0.0032956745164359354 -0.0003196254790837602 0.0032956745164359354 0.028517023009102697" free_energy=-2682.2119762 pbc="T T T" config_type=melt 
Hf       6.89904003       4.60763004       5.86381002       0.12397062      -1.56559454       2.17939467
Hf       2.24775005       5.79496998       7.19248994       1.36617844      -4.55691590       2.52158199
Hf       2.99059004       2.44804000      10.62869998      -3.77588751       1.21458339       9.04799687
Hf       7.83968002       9.40269002       0.95953202      -0.74001299       0.64762617       2.71775538
Hf       1.52340996       8.95026006       1.63203996      -3.40299101      -2.00599912       2.41042192
Hf       7.87503000       8.30847996       5.43401996       3.07508305      -1.46880962      -1.66616669
Hf       4.82176002       8.89104998       2.48787997      -0.71512197       0.13789259       1.22706533
Hf       8.82252997       3.05679999       3.35271001       1.24768350      -2.38855184      -3.61069424
Hf       5.80086998       4.99866998       1.94334003       1.47179020      -2.77855435       0.57963274
Hf      11.04819996       5.68126005       8.86321997      -6.00885585       4.15158226       2.55750816
Hf       3.97685003       2.42185003       8.16183003       6.16022136      -1.91424425      -5.98347446
Hf       9.16377994       0.40156697       0.81095903       0.75313350      -7.48273612      -4.65142213
Hf       0.93589502       8.93618999       7.73220995      -2.61934308      -4.46841134       1.57778442
Hf       9.05100994       5.12301998       0.06683832       1.80721996      -0.62627466       1.99876634
Hf       6.61999000       0.65789199       6.97063001      -4.10115220      -3.04761412       1.21015951
Hf       9.04642994      10.90640005       9.81446996      -1.31045348       6.11635984       1.49385002
Hf       2.47933998      10.98769997       4.47223995       0.77715859      -1.84519946      -1.54595868
Hf       4.35035006       2.09315005       3.93651002       2.34374630       3.86480943       1.37083984
Hf       0.66889006       5.06171006      11.88249172      -0.75432498      -5.47807310       4.75567672
Hf       7.21145001       2.71657004       9.58561994       2.10980294      -0.42177433       2.44213179
Hf       9.45347995       2.65692999       6.53922999       1.05733809       1.70149351       2.05850888
Hf       9.39776002      10.60550000       6.89341995      -0.19345483      -1.27101318      -0.53882021
Hf       4.66392999       7.02973003       5.48738996      -2.09636109       6.03563817       3.02939380
Hf       3.80185000      10.09839997       8.02056000       2.32922656      -0.18153170       0.38755532
Hf       0.22112294       2.47782004       1.95053997       2.96871045       3.99763890      -5.53448806
Hf       3.92878998      10.74510004      11.74296259       0.22104078       1.14319289      -0.91469580
Hf      10.19359997       8.12576001      11.29469997       5.18076435      -3.50580817      -0.83611606
Hf       1.17113004       2.62357994       5.39997995      -0.67922879       0.09593062      -2.05907579
Hf       5.21517997       5.11746997      10.64569999      -6.32402956      -1.94208216      -0.98255104
Hf       2.77372002       8.06816000      10.55730004      -1.81935508      -3.83424378       1.51122780
Hf      11.46929999       8.75268996       4.58927004      -1.31126427      -5.23625687      -2.50086011
Hf       6.79971996      11.61894158       3.83281002      -3.61898490      -1.09025297       0.41744716
O        2.50097001       7.61779001       8.29094994      -2.04159383       2.58101354       3.14764373
O        7.07446000       6.54678005       5.77896003       0.65782657       2.49701352      -1.24095907
O        4.83679997       8.00833003       7.33831001      -0.57787017       0.53006233      -2.34255397
O        0.80468099       9.96329005       3.82131000       2.73139017       1.74943848       0.23210250
O        4.71968000       1.63789997       6.20442005       0.85691722       0.43984177       1.24929255
O        9.91244998       4.99811001       7.55462006      -0.93580236      -2.02658441      -0.07786560
O        3.37730997       0.57698695      11.06130002       1.20261626      -0.14660579       0.67837823
O        2.33727996       2.14563003       8.92269004      -1.62683849      -0.62472551      -1.97807222
O        8.62670005       7.34691995       0.43905595      -0.14208118      -0.18496891      -0.13507806
O        5.27396999       0.20533203       8.46072000       0.02883812       1.06726476      -2.09220349
O        4.66370999       0.24338396       3.75698000       3.41772827      -1.84831170      -0.24815639
O        1.86888994       0.69569204       5.14862002      -1.09916246       1.66184826       0.76646514
O        4.66398000       9.97976996      10.07790002      -3.23641815      -1.17929947       0.02422622
O       11.70752058       7.98800997       6.46235000       1.61205928       1.35844788      -0.93109621
O       11.86015490       8.51089995       0.17655901      -0.25888134       1.45029534       1.24861225
O        6.91507994       9.69992003       2.89662003      -0.71037424       1.99459522       1.73898145
O       11.14339996       7.81498003       9.35414998       1.34287059      -0.92300915      -1.32285401
O        8.50062002       3.90236998      10.51230005      -0.45374438       1.52216612       0.82891056
O        3.11757000      10.53889994       6.30195004      -0.28332324      -0.86907387       1.28290590
O        5.90565004       7.15576995       2.59808005      -1.42662535      -2.45159376      -0.17408818
O        7.80163001      11.06849997       0.00975065       0.00990658       0.13401382      -1.35380153
O        2.09303999       9.80024997      11.63298156       3.15859593      -1.56734448      -0.38649528
O        1.82864996      10.27409999       8.69258997       2.84568431       0.57062536       0.23578033
O        6.43886997       4.96484997       0.06487086       1.67918887       0.92469706       2.32288710
O        0.97134396       1.20715995       0.87678498       0.26311567      -1.32909743       0.66913494
O        5.86786002       3.50605996       4.82777999       1.36993326      -1.94725498      -2.39416142
O        4.06237996       4.25068000       7.99579996      -1.56207511       2.43701713       0.31707062
O        5.22876002       2.92534006       9.88734997      -0.77743014      -0.34325695      -0.62386302
O        9.37812002       7.98676004       4.29617001      -1.34232554       0.36519150       1.22117557
O        3.97836998       6.51559001      11.06910004       1.61056164       2.69940657      -1.94883404
O        0.37836102       7.63972001       2.76342994       1.16976801       2.67876794      -0.18656222
O        5.08742004       3.08610995       2.33013003       0.57861146       3.02272092      -0.20972947
O        9.29087999      10.16910004       2.02811995      -0.90131740       1.27634150      -2.46428612
O        2.37286999       6.98103003       5.88045001       2.77438278       2.25005938      -3.32759104
O        3.86325996       4.09300001      11.66981758       1.25091371       0.08383109      -1.59339189
O        4.32177996       8.99535996       4.54238997       1.27805003      -2.13981758      -2.47075620
O       10.89759995       4.45008004       0.95596106      -3.78984632      -0.64500220      -0.63102046
O       10.49970003      10.16860000       5.28419000      -1.83196434       3.44437939       1.74024308
O        1.51764998       6.62146005      11.36970000       2.60519356       4.32098835      -2.42591724
O        7.72332999      10.91349996       8.23989000       1.68359521       1.66733150      -1.64831460
O        8.55369004       0.89787199       6.03054998      -0.11673006      -0.05900582       1.53858445
O        0.69913206       5.25822003       8.33881996       5.18327560      -0.67255846      -1.17750810
O        7.83841995       4.35382003       2.14487000      -0.30234609       0.50164121       0.37059557
O        9.63956006       1.75654000       1.79011005      -0.05740847       6.08892332       2.88526540
O       11.25610001       2.38760005       6.33576002       0.78848901      -0.43121562      -0.27082057
O        8.93515004       3.90537000       5.17240003      -1.30506440      -0.64278094      -0.78926346
O        1.54207005       4.42754996       5.98680994       0.35217443      -2.08994377       0.07227915
O        6.20826998      10.98909994       5.73392995       3.01434532       2.14043149      -1.26469873
O        7.26249002       3.20058002       7.72565998       0.78927646      -0.63284161      -3.03451615
O        3.15522001      10.66610002       2.64132995      -0.17451654      -2.45951623      -2.62865838
O        3.28483997       7.99861997       1.47746002       0.06705241       1.52851117       0.27175997
O        2.60631995       2.77032000       3.94942995      -1.90356785       0.33458291       0.53547300
O        8.24152000       1.22318005      10.00590001      -1.33750869      -0.57568433      -1.48441208
O        5.12291004       5.29186002       5.90077997      -2.80355512       0.58618435       1.17190347
O        7.47732000       1.52300004       3.43859005       0.53547348      -1.21692738       0.37144277
O       10.99879998       2.50854000       3.35916997      -2.85183169       0.95561209       7.03957411
O       10.19790005       0.30485599      11.16950005      -0.74595647      -1.74740611       0.38580585
O        1.06757997       3.31702997      11.05720001       1.78081657       1.11328462      -1.13486731
O        1.30200996       4.14977004       1.72829996      -0.33259588       0.50551922      -1.50696565
O       10.54430001       5.99552994      11.08090004      -0.25045068      -0.09243539      -1.93692018
O       10.42510001      10.59989998       8.46275001       1.21937853       0.64457255      -0.79801555
O        9.02225004       8.63424999       6.94879001      -2.05029793       1.76876023      -0.93117025
O        5.67566003      10.00139998       0.77441297      -2.39776395      -1.07286988       0.86784905
O        9.00423001       9.13995995      10.23320001      -1.75300856      -0.97305636       1.28074978
96
Lattice="11.9432959 0.0 0.0 0.0 11.9432959 0.0 0.0 0.0 11.9432959" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.07552492 stress="0.06733418226770321 0.008256930945225288 0.005951466783505322 0.008256930945225288 0.07003584586321783 0.005982744708391641 0.005951466783505322 0.005982744708391641 0.07005811978079765" free_energy=-2684.07552492 pbc="T T T" config_type=melt 
Hf       6.29837998       5.19188999       6.52142999       1.71837167      -2.99220131      -0.20057846
Hf       2.84247994       5.09000997       7.48149995      -3.24519444       0.47842260      -1.79322311
Hf       2.84295003       2.64345996      10.81109999      -4.91204064      -1.22490881       0.55292496
Hf       7.61787006       9.96127000      11.90904504       0.90478501       2.07002331       0.55291613
Hf       1.18539995       8.62131998       1.33992004      -1.62793909      -0.10077643       3.54278592
Hf       8.15525997       8.26317004       3.99292998      -0.32633364       0.78177540      -0.25075711
Hf       5.11969002       8.42055998       2.16632995       3.75078020       0.08733839      -5.46219254
Hf       8.56474996       2.74554994       3.91672005      -2.23877928       2.34911919       0.54022651
Hf       5.99639995       4.87038996       2.07626997       4.36013607       1.63760351       0.48209252
Hf      11.23160003       6.17752995       8.53862997       2.33010584       0.56762226      -2.48901789
Hf       3.81522998       1.51372999       7.89372997      -0.62066360       1.25630159      -3.56990894
Hf       9.18931005       0.89273999       1.20650005      -0.02801691       0.36573495      -6.90697647
Hf       1.17801994       9.01356003       7.59255003      -0.75472319      -4.28364037       1.80090837
Hf       8.50028005       5.12530002      11.72097192       2.74216794       1.65727912      -0.10509313
Hf       6.87164994       0.06291143       6.91228999      -0.81332822       1.08110911      -2.86828157
Hf       9.59636003      11.85637450       9.36528998      -0.48336410      -3.76560175       3.65594458
Hf       2.62776002      10.69309999       4.29016004      -3.40346239       2.40891786      -1.48311178
Hf       4.04147996       2.70743005       3.50461997      -2.22014025      -1.26406358       0.17657160
Hf       0.41040999       4.76204002       0.37395403       1.26529910       0.47821737      -6.06693228
Hf       7.35084997       2.99401994       9.09017998      -2.16505075       0.55891378       0.27853794
Hf       9.96417998       2.66126001       6.84109995       2.31029953       0.18970914       1.77625904
Hf       9.75178996      10.62220005       6.37094004      -3.41185863       0.42807252       4.86841271
Hf       4.70471996       7.55194999       6.00787997      -2.20189658      -0.29539190      -0.21601552
Hf       3.66912000      10.45479995       8.75158001      -0.58546868      -1.79682549       1.03982211
Hf       0.20884597       2.67363995       3.22513000       1.29722341       0.48409748       1.53517257
Hf       3.43229997      11.31650003       0.65477902      -0.88298678       0.94770819       1.39201316
Hf      10.09179995       8.33501995      10.97959995       0.69331807       2.41566009      -1.47229643
Hf       0.97871703       1.45874998       5.90012994       5.89901237       1.36196997      -0.50284648
Hf       4.93238999       4.58752995      10.44959995       0.14611748      -0.50643600       1.04984598
Hf       2.63894002       7.45560999      10.78079997       0.66254833       0.82792986      -1.56470044
Hf       0.02079591       8.56989000       4.50266006      -0.93671477       0.35835071       0.94733147
Hf       6.66406005      11.40890005       2.93546005      -3.00432559       0.42104826      -0.32447330
O        2.82860004       8.12628995       8.55703997       0.31341383       2.62509617      -0.06871261
O        6.96790001       6.86257005       5.90662005      -2.19139923       0.56493109      -0.92670714
O        5.02689001       8.85051004       7.17926004      -0.82292110       1.90197963       0.49211770
O        0.51718102      10.06880003       3.46395997       2.36853687       0.18716759       0.13554221
O        5.54930004       2.12872003       7.92418000       3.94601852       0.83581599      -0.35232140
O       10.50660005       4.01712005       8.18893994      -0.55464614       1.00140713      -2.35926498
O        3.32359997       1.37795000       0.13749600       0.48640193      -5.22225198       2.00361609
O        3.39808995       0.55696605       9.39142000      -0.14976090      -0.87510142       1.31962423
O        8.87841997       8.30082999       0.42964395       0.01206095      -0.87191371      -0.32752939
O        5.01287001      11.70963690       7.47163001      -1.72197537      -1.06405774       1.08819265
O        3.79691004       0.59279104       3.36827005       0.50368946       2.17664186       1.06614631
O        2.40017001      11.86952682       5.92902997       0.62684679       1.35362311       0.28739116
O        3.09526995       9.85610999      11.12199999       0.64836565       1.84646931      -1.89828620
O       11.71680001       7.42980005       6.44377002       0.01324522       1.00477342       2.40075765
O       11.52730195       8.89419001       0.36929806       0.29830972      -0.15580499      -0.99787608
O        6.88534998       9.35325997       2.51759996       2.77969953      -0.33263601       3.86963751
O        0.60683301       7.99946003       9.45004999      -2.46481267       0.03779958      -0.49975549
O        8.45500003       4.01655000      10.27839997       1.60904159       0.60022879       1.60045085
O        1.91463000       9.34948995       5.51000003      -0.02447289      -1.52004368       1.66791751
O        6.54909998       6.80766003       2.85999001      -2.53578417       0.45390067      -0.56094411
O        7.39538998      11.89284766      11.48409994      -0.10374953       0.86700002      -0.14829287
O        1.84704003      10.96040003       1.91866003       4.43611535      -1.31719385      -3.09460114
O        1.86371000      10.65249995       8.27789003       1.19983178       0.61502749      -0.04890413
O        6.52216999       5.15550999       0.13605504       0.48788966      -0.08872155       0.89723367
O        0.78070101       0.83143398       4.18176006      -1.89371489       1.59249834      -3.90453835
O        4.91846996       3.99634994       4.92879996       0.65865469      -0.48805854      -0.79295362
O        3.48450997       3.60979000       9.14330005       1.66990473       0.44590738      -1.30557008
O        6.13561005       2.99151997      10.54040006      -0.03185567      -0.69183440      -0.66426919
O        9.96282000       8.64846004       3.76133001      -1.14642850      -1.82154594      -0.36598769
O        4.41595997       6.34983003      10.68640004      -2.60619811       2.38349025      -0.73440950
O        0.50898004       7.59252996       3.00394996       1.88611668      -1.09779173      -3.53345692
O        4.90299002       3.38690004       1.74454003      -0.69581185      -1.00303059       3.80908308
O        8.16459998      11.46229996       1.71739006       2.01146040      -4.54385958       1.10266431
O        2.80571000       6.33887002       6.01314995       0.76572065       0.34210869       0.63517027
O        3.48427002       3.96322999      11.93594086       1.68321344       2.65490392      -2.41163525
O        4.30053004       8.69249999       3.75214000      -1.87850145       0.89955672       3.96421833
O       10.50040005       5.09077004       0.53389399      -4.41086326       0.06598829      -1.69903508
O       11.22500005      10.35569997       5.55978996       3.82083388      -1.01681021      -1.09338299
O        1.20020999       6.63926995       0.05243167       0.12446463      -0.10509429      -0.78406990
O        8.16997996      11.14301290       8.05023003      -1.36697864       1.11645304      -2.57469145
O        8.29959995       1.43455000       5.91168998       1.27143107       0.03756927       0.13317957
O        1.17119005       5.75014997       8.63016005       1.32993412      -2.01281933      -0.85551175
O        7.84217005       4.38123006       2.76173000      -0.70009376      -2.16887555      -1.01933013
O       10.45970004       1.99629002       2.15836998      -0.11676398       1.09524331       2.28771214
O       11.60919999       1.21218004       7.08638001      -6.41819901       0.00491513       3.00490067
O        8.10162000       4.13981998       5.37031005       0.32311141      -2.14945298       0.69083704
O        2.07858996       3.13717002       6.60155995       1.73193300      -0.47102278       1.64164294
O        6.38488002      11.62323384       4.76500996       0.72369701      -0.31712729       4.02497926
O        6.61387002       4.91808002       8.52895996       0.86582450      -2.68476428      -0.79927045
O        5.15911006      10.81380001       1.80007003      -2.96149368      -0.25971630      -1.30663454
O        3.19543001       7.97206999       0.64548701       0.16731696       0.78802709       2.93909818
O        2.06142004       3.18976997       3.67090003       1.85033513      -1.36490696      -0.36550840
O        8.92789005       1.67306000       8.71495996      -0.52140055       1.51696355      -1.90267347
O        4.71872001       6.01599998       7.44508998       0.51650402      -0.64336531      -1.20149209
O        7.44187998       1.44263000       2.89047001       1.83247139       2.01402319       0.75233570
O       11.14929998       2.98217996       5.10827999      -0.98079785      -0.56458083      -1.34909306
O       10.05910004       0.44559697      11.23039997      -0.56330268       0.32258627       1.72349742
O        0.92987397       3.06846000      10.97600000       0.64446683       1.43630257       1.59372260
O        0.58537198       4.49819004       2.07407002      -0.06794196      -3.30312329       5.40959502
O        9.71691996       6.70520996       9.75738002       0.81750414      -0.10657406       1.66576903
O       10.61090002      10.26189995       8.57898995       0.10035746       1.74450295      -2.42590419
O        8.42320996       9.55901000       5.48123998      -1.14274651      -0.18721576      -0.15986794
O        6.20930998       8.83542995       0.19226103      -3.27944649      -1.42321717       0.07188493
O        8.56031004       9.94213994      10.16769995       2.60946037      -1.64346879       1.33820345
96
Lattice="11.94641151 0.0 0.0 0.0 11.94641151 0.0 0.0 0.0 11.94641151" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.78857252 stress="0.016426402606510935 0.0004691169376973598 0.009043630179028013 0.0004691169376973598 0.04286551890621622 0.002193256732360378 0.009043630179028013 0.002193256732360378 0.02052844111754499" free_energy=-2689.78857252 pbc="T T T" config_type=melt 
Hf       6.18501002       4.49275997       6.07329996      -0.54066661       4.01089029       0.19024023
Hf       2.53929005       4.70845996       7.66305003       2.98599459      -0.78220912       0.58402682
Hf       2.31846995       1.88316003      11.16769997      -0.96153685       5.68860774      -5.38436687
Hf       7.58942000      10.07889996      11.94090780       1.47711569       9.37211171      -4.57964371
Hf       0.77096095       8.63616995       1.90362006       0.13086562      -1.19974088       0.51513303
Hf       7.67047998       7.91296000       4.97270000       1.53176716      -1.36239673      -2.14568249
Hf       5.58332996       7.94777997       1.81568001      -0.15500894       2.67419104      -0.73349246
Hf       8.26454003       2.82786004       3.60832006      -2.34832807       2.38214638      -0.84435569
Hf       5.22581006       4.51358997       2.55458002      -1.40573052       1.36869799      -1.08173648
Hf      11.46827849       5.84277997       7.72502001       0.65863093      -1.96367716      -1.87791293
Hf       5.16681999       2.15670001       8.57098006      -2.83085635       0.62836629       1.65391466
Hf       9.73384996       0.75925896       0.05441483      -2.79284570       0.01756709       1.17133635
Hf       0.46672097       9.08973004       7.14777001       2.34049037       0.73538854      -3.11349969
Hf       9.48328999       5.71161996      10.62290000       2.08029589       1.05309780       4.80642150
Hf       6.09149004       0.08001515       6.60696002       0.96718264      -2.00483270       1.75204685
Hf       9.19965005       0.29560201       9.00529997      -2.23042508      -5.65182503       2.25403451
Hf       3.49369006      10.56120001       4.15660002      -0.17208347      -0.82476410       2.01122203
Hf       3.43201002       2.38717997       4.16182000       3.21149536      -0.71094179       0.91381959
Hf       0.79584102       5.14963998       0.77768594      -6.39598957      -1.95198430       1.77507360
Hf       8.01288003       3.20252005       9.73138996      14.72273262       1.88911956       0.13236104
Hf      10.54980003       2.41258999       6.41663994      -1.27744133      -0.97515809       0.99951895
Hf       9.63013003      10.80069999       6.31013004      -1.06107300      -1.54242212      -3.11468570
Hf       3.38121005       7.74948005       6.90835998       3.61372364       5.75548152       2.01720139
Hf       3.58150000      11.05610006       8.83328001       0.54182176       1.84115064      -2.07643163
Hf      11.84292548       2.39198004       3.04318001       2.26480768       1.33859943      -5.97394760
Hf       3.25439005      10.92959998       0.91876303       3.10930565      -2.02052954      -4.90309077
Hf      11.75289051       9.34720997      10.05870001      -3.82228183       3.62029824       2.05782957
Hf       2.08251004       1.31154001       6.94068995       3.68834554      -2.31885699       0.09861197
Hf       5.04985005       4.64172001      10.76729998      -2.18529283       0.34312036      -5.80786212
Hf       2.68273001       7.94995004      11.12289997       2.57227343      -0.07241922      -0.24331131
Hf      10.88789996       8.07401005       4.21838005      -0.85036374       0.71937958       1.09074694
Hf       5.79561996      11.94011838       2.88209997       7.56820296      -2.74543989      -2.97188201
O        1.47282995       8.65166003       9.67243000       3.60237203      -3.66023745       0.19056017
O        6.45536997       6.69000000       6.19317001       2.50661938      -1.05171463      -1.35263751
O        4.28049995       9.50472998       8.22626002       0.37381623      -4.76745912      -2.33701420
O       11.17000001       9.44478002       2.69961997       1.83848214      -1.23464020      -0.61023510
O        6.61314002       3.10923996       7.37649994      -1.39953932      -1.94694833       0.26179626
O       10.41550002       4.24516999       6.91095999       0.86245338       0.88754786       0.47515413
O        2.18652004       0.63300797       0.50641997       0.74892134      -3.69928961       3.85699116
O        2.62544004       1.28352998       9.01982000      -0.19641259      -0.13338974      -0.99068854
O       10.24150006       8.68240006      10.86929999       0.50788532      -0.64699165       0.89121318
O        5.65599998      11.78727456       8.70592003      -1.30739735       3.37585942      -2.27476324
O        4.17057994       0.34466998       3.30011996      -7.13857863       5.47293761      -1.14369742
O        4.20649002       0.79266304       6.85452001       1.45734740       1.86453840       0.30337501
O        3.13074004      10.56859997      10.49999998      -0.02827756      -0.04969051       5.62311346
O       11.12569997       7.23785001       6.46481994       0.20727317       0.13684338      -2.27642728
O        1.59449997       9.37141006       0.12632004      -1.77303342       0.29018051       1.36001530
O        6.40574995       7.95955005       3.58213997       0.83965142       0.42205273       0.72590936
O       11.30540004       8.52915997       8.41595996      -1.90812582      -0.29716707       1.28856693
O        9.88684001       3.95259999      10.56930003      -2.17720615      -0.96694670      -1.80203297
O        3.54795998       9.00457004       5.42119003      -1.08836839       0.89432823      -1.71518904
O        4.62264996       6.34010000       2.23139005       0.66752866       0.91344971      -0.29826784
O        8.19820997       1.66940994      11.11289999       1.78794373      -0.09743192      -0.77230655
O        2.40106003       9.99191001       2.31563996      -1.41311988      -0.48577443       3.87080104
O        1.83802004      10.63220004       7.82515006      -1.91639052      -0.34532212      -1.52506969
O        5.37698998       4.30857999       0.47990204      -0.41232081       0.09136303       5.32760712
O        2.41107005       0.36722899       4.94634001       0.56731979      -0.53775014       1.31459522
O        4.85037998       3.95032001       4.77569997       0.21222942      -0.68824681      -0.83379809
O        4.36876996       4.09114001       8.68578997      -1.72200415      -1.25186491      -2.03313576
O        6.46092995       2.77050006       9.83238002     -15.44307924      -5.55956645       1.15418457
O        9.29130005       7.11716999       3.89126998      -3.12290793      -0.19860644       1.85777506
O        3.65804998       6.30200003      10.12239995      -0.46368969       0.58151023       2.02197164
O        0.21030905       6.94184003       3.27132995       0.96148629       2.95408551      -0.87934423
O        3.77970005       3.35945002       2.42064999      -0.92133996      -2.67487403       1.18840227
O        9.15682001      10.90650004       0.90424694      -1.55766690       1.29964642      -1.40864514
O        1.71319999       6.97137001       7.19448000      -3.73821178      -0.76683957       1.18535146
O        3.96717998       2.56128004      10.73649998       2.26269241       0.67599781       0.25856084
O        4.95167002      10.10890003       2.64514003      -1.65127655      -2.44793535       2.05805192
O       10.79929999       5.60818996       0.18896105       0.97541055       1.04629350      -0.61390263
O       11.47904949       9.75549997       5.49545000       0.81421460      -0.06228341       2.10512531
O        1.61807000       6.80321005       0.97914103       2.22363095       4.15949919      -1.88921763
O        7.90153995      11.35060001       7.34730005      -1.27222206       0.25555862      -1.70458409
O        9.44694005       0.64994201       5.87606005       2.14889099       3.72863515      -1.12540577
O        0.91479001       4.13855998       8.55824996       1.20444502       2.85587349      -2.04713373
O        6.94694999       3.87906994       2.34291004       5.35656889      -2.96382868       2.32588497
O       10.29070004       2.06964005       1.31212001       1.64000239      -0.18579961       3.19025094
O        0.29628403       1.59097004       7.00799998      -4.87449892       1.11510477      -0.77979156
O        7.72181001       4.09876003       5.01843995       1.16099481      -1.65044024      -1.16021585
O        2.60396003       3.15594995       6.29363002       0.23432217       0.27832205       0.73228933
O        5.45572998      11.29089996       4.89657998       0.62251377      -1.35278621       1.50769409
O        6.97585995       4.87019000      10.46320001       3.26471091       2.33837030      -0.84987528
O        5.58677996      11.34309551       0.89119298       0.67060762       1.52854253      -0.29128297
O        4.42001003       8.69124004       0.28734202      -1.87919202      -0.52327419       0.14207338
O        1.76768996       2.57595000       3.71727002      -5.30935380      -0.01441796      -0.63980411
O        9.10691997       2.01838995       8.26922003       0.30321995       2.25904939      -1.24329666
O        3.95525006       6.09768999       6.64548994       1.17270700      -4.79773432      -0.11942476
O        7.10718996       1.32151001       3.94364997       0.38990371       0.56924481      -0.78611726
O       10.59929998       2.90398998       4.20974004      -4.48518587      -0.16087075       4.74357069
O       10.69640006       0.62769206      10.39259994       0.66360518      -1.34405966      -1.44191263
O        1.58818999       3.75733004      11.81371256       1.48864522      -3.16689894      -1.72805023
O        0.13598696       4.10990006       2.37166003       0.39851218      -0.29985621      -0.47366252
O       10.73150005       6.29521005       9.34497002      -0.75868452       0.07258830      -0.09523420
O       10.29039995      10.75749998       8.08353003       1.59896914       1.14244897       1.97282932
O        9.08578999       9.62293004       4.69370004      -2.57509461      -1.39721946       2.54840913
O        7.42181005       8.58823999       0.82924797      -2.74625430      -7.12946759       3.32166475
O        7.64540005      10.97810002       9.95604999       3.10840797       0.03673592       2.26673888
96
Lattice="11.94875789 0.0 0.0 0.0 11.94875789 0.0 0.0 0.0 11.94875789" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.45618414 stress="0.03660600363817268 -0.010389972811916342 -0.012933639700505109 -0.010389972811916342 0.03092388936199861 0.000678051312131592 -0.012933639700505109 0.000678051312131592 0.0302776118002383" free_energy=-2689.45618414 pbc="T T T" config_type=melt 
Hf       6.15880002       4.44694999       6.20517996      -4.15430122      -4.01159177       0.42423578
Hf       2.76141996       5.03504001       7.23785996      -2.88825752      -2.59816157       1.26074439
Hf       2.10652001       2.23065004      10.73939997      -2.78300535       2.91180402       1.21036237
Hf       7.92213999      10.60059997       0.04044977      -3.44757398       1.42508365       3.00758319
Hf       1.14010997       8.53533006       2.25369000      -0.76426004      -2.03343338      -0.87188533
Hf       7.55027995       7.08518005       4.57199003       0.54782562       3.95328764      -2.14000085
Hf       5.44961997       8.17667005       2.06569003       0.65928531       2.73244185      -2.78514493
Hf       7.88329004       2.77650001       3.85752995       1.08681039      -3.67633941      -4.46953384
Hf       5.04746994       4.62091004       2.76500005      -1.88241230       1.20126455      -1.70696909
Hf      11.25000003       5.64534002       7.27752996       0.31944281       3.99834128       1.38510284
Hf       4.56478003       2.49900994       9.03756001       2.72290596      -1.80736526      -2.70668760
Hf      10.42780002       0.57451301      11.92392526       1.66411380      -0.73618198       4.42131674
Hf       0.79426500       8.69879002       6.62361996      -4.64117134       4.31709999      -6.06358198
Hf       9.90390996       6.07580000      10.11749998      -0.17715725      -5.13575955       5.92912527
Hf       5.88437994       0.66911897       6.14319996       1.42919608      -0.70890002      -0.93130840
Hf       9.09312006      11.83890591       9.08923002       0.08044399       0.42605971       0.32511595
Hf       3.40668001      10.08330000       4.77396001      -2.71377939      -0.13903942      -1.73992355
Hf       3.33106995       2.27359997       4.12759996      -2.67100529      -3.12840157      -1.13814313
Hf       0.44349500       5.03582002       0.61593505       3.14546235       1.78028550       0.66220760
Hf       8.77943995       3.24519996      10.04700004      -1.16352974      -2.98451338       0.15944574
Hf      10.43850001       2.36641004       6.75417998      -0.36896940      -0.27632816      -1.08536273
Hf       9.19596995      10.65720004       5.84812001       1.92772744       0.42706330      -1.93666320
Hf       4.27052000       7.75607998       7.71187997      -2.07829803       0.98521377      -4.74092244
Hf       3.43149005      10.69209997       9.19645005       1.81559815       1.69751926       2.34543068
Hf      11.66327088       2.52571996       3.02668000       0.60068793      -0.31300291      -2.34603634
Hf       3.35466002      10.92319994       0.98018600      -0.98110364       1.49046808       2.08607148
Hf      11.81245291      10.19100001       9.98858005       3.21907245       0.27520496      -4.21047195
Hf       1.94289002       0.97860805       7.21884997       1.28019133      -0.73819190      -1.99256524
Hf       4.73983997       4.74827998      10.82229997       4.37841084      -3.59735738       0.44366132
Hf       2.93622001       7.62661005      10.97619997      -4.99641544       0.61625051      -0.79308145
Hf      10.34800000       8.09480002       3.86968996       6.71276220       0.75899937      -2.15122701
Hf       5.95247998      11.37300006       2.94819004       2.41791400       3.77282422      -1.88950259
O        1.57658005       9.48796999      10.81210003       1.01225685      -1.77798402      -2.56579406
O        6.96762996       6.10523995       6.38374004       2.01606778       1.26433628      -1.58821441
O        4.68415995       8.90311999       9.20628997      -2.59582058       1.39925090      -0.51624926
O       11.23510004       8.87446998       1.91933997      -1.75757326       0.45583006       2.01431252
O        5.73374004       2.82791002       7.46004998      -0.77032358       0.35451574      -2.89590711
O       11.33109995       4.19044994       6.16165995      -2.31533183      -2.77262540      -0.80410203
O        1.59089001       0.83505006      11.74560284       1.36145927      -0.98332066       0.07022688
O        2.53040005       1.92168002       8.78813005      -0.41217914      -1.56992181       0.91425113
O        9.95950000      10.28859998      10.27290003      -3.30303212      -1.34125998       1.66182112
O        4.67225995       0.16979997       8.28818995      -1.13431819      -0.35440530       0.31908477
O        4.88573000       0.94071794       2.58375006      -4.64971732       0.54637965       0.95347698
O        4.03867001       0.85144495       5.58375995      -3.28323785       1.71657152       1.22009943
O        3.79684006      11.08190000      11.19049999       0.62213445      -0.08414277      -5.70971237
O       11.44299995       7.27769999       6.07158998      -0.27697729      -3.41442695       1.73234881
O        1.61991999      10.29760002       1.27315999       1.25133283       0.16949070       1.25379210
O        6.28030001       8.37115006       3.76638996       2.45263095       0.18914946       1.33662211
O       11.92694603       9.65362004       7.95478006      -0.94346473       0.37391837       4.66842747
O       10.44080003       4.17887996       9.41953001      -0.83569423       1.46197178      -1.34376829
O        4.23842994       8.94616002       5.89417996       1.92530689      -2.95510284       5.53199709
O        4.90271994       6.65213997       3.01055001      -0.84321685      -5.72115289      -0.03470518
O        9.07886997       1.70714999      11.43239996      -1.32515345       3.42354600      -2.45316204
O        2.50059005       8.51613999       3.87207995       1.26235924       2.78998297      -0.82122705
O        1.69889005      11.33090005       8.41438999       1.97763573       0.38739122       0.82159639
O        5.35187996       5.02673001       0.59832401      -0.76616144       0.07476663       2.56380154
O        1.65414996      10.46020003       5.65819999       2.31197804       0.09870358       0.91669283
O        4.49970005       3.63769001       4.57206005       6.68022630       4.68779009       1.82717111
O        3.38718000       4.08353999       8.82256995       1.76743652       2.03005840       0.30871669
O        6.26709006       3.29612998       9.66218001      -0.67650369       1.72091512       2.67528564
O        8.84070996       6.91414995       3.00913002      -1.11213424       0.55448972       4.13323439
O        4.40494998       6.35599001      10.00470000      -2.77737946       4.39763221      -1.44169826
O        0.34322102       7.34606994       3.53345000      -2.64030204      -0.74953767       0.93409156
O        3.05759000       3.48085001       2.70050997       2.20731934       2.09999859      -2.55555466
O        9.26703997      11.42340004       1.21643003      -0.43129374      -0.87180262      -2.24666349
O        2.20471001       7.83192998       7.37908998       7.03165550      -3.03605205       3.65286444
O        3.98083002       2.98447005      11.00230000      -1.64775316      -2.26108582       0.48688630
O        4.61710006      10.04050003       2.35906000      -2.30724731      -2.16609586       0.18903089
O       11.09370000       5.90733996      11.72333585      -4.27566572       1.74868305      -2.43567375
O       11.16559997       9.44085998       5.18274004      -2.33404354       1.74511364      -1.10855261
O        1.30056004       7.08780997       0.37499599       3.01309641      -1.01880776      -0.13628318
O        7.89176004       0.07697665       6.35038999      -2.85114772      -0.66600761       0.31759519
O       10.00840005       1.16987003       5.37621994       0.63252417      -0.28011875       1.93157685
O        0.92100703       5.47787006       8.22057002       1.05400930       0.17769169      -1.45001754
O        7.06743005       4.44285001       3.04629998      -1.91713804      -0.61446846       1.14692298
O       11.49814992       1.51178003       1.21180001      -0.03260035       1.72607905       2.83600638
O        0.31474904       1.82864006       6.94742999      -0.84402635      -0.97343511       1.15118743
O        7.44620006       3.11650001       5.57348999      -0.04912864       1.68323474       3.46352454
O        2.66525003       3.40556006       6.35800995      -0.33681683      -0.63033601      -0.65320966
O        5.39623997      11.20979998       4.82642999      -0.12149257      -2.65049419       2.37791963
O        8.28750995       4.93987998      10.59780002      -0.44357097       2.65187512       0.05612738
O        6.31358005      11.71600003       1.05612000       3.36226244      -2.23745916      -2.41428970
O        3.75218002       8.33878996       0.36559997       3.20277774       1.66623225       3.67597888
O        1.39163001       1.86055005       3.99560000      -1.28663672       0.16886412       0.11786195
O        8.81538994       2.04144995       8.38611002       2.32088472      -1.22739530      -0.47743651
O        4.39870998       5.97633998       6.65345004       0.91473537      -0.09639796       1.10428053
O        6.94204002       0.88454098       3.88797001       2.45608361       3.45527277       1.57571825
O        9.77054999       2.69548994       3.49085997      -0.42058776       0.85366862      -0.23731958
O       11.22090002       0.22163404      10.17339997       0.83701895       0.53558414      -2.48398209
O        0.85779404       3.85529003      11.12899997       2.12900953      -2.23026313      -0.19085926
O       11.85761742       4.35100003       2.29126000      -0.25010433      -2.24166987       1.37450871
O       10.13589999       7.24794997       8.83514996       1.00794158       1.13184451      -3.93180486
O        9.51699998      10.60469995       7.62240003       0.26503506      -0.11215132       2.33751135
O        8.71169002       8.75492994       5.22145999      -1.89962642      -1.79489605      -0.78025779
O        6.95592997       9.02212998       0.85281201      -0.28331434      -0.61960507       0.28358366
O        7.60343998      11.66776994      10.26630001       0.77892652      -1.17305431      -0.62108287
96
Lattice="11.95281937 0.0 0.0 0.0 11.95281937 0.0 0.0 0.0 11.95281937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.89949817 stress="0.04823801291109191 0.000928766311205432 0.008907134122874851 0.000928766311205432 0.0376484477721821 -0.001715171251611363 0.008907134122874851 -0.001715171251611363 0.03851606915171883" free_energy=-2685.90069323 pbc="T T T" config_type=melt 
Hf       6.71892002       5.40430998       6.18824998       1.85656600      -0.15077461      -0.58333430
Hf       2.83114001       4.79562998       7.32625998      -4.77020931       1.84201213      -0.70064175
Hf       2.06514000       2.68953998      10.96370002      -2.54360372       0.69768039       0.15081816
Hf       7.81771999      11.13049994       0.55044299      -5.25516638      -3.12175116       2.72049089
Hf       1.35903998       8.43564000       2.00620005       0.24798062      -0.08054856       2.84916159
Hf       7.50890994       7.80989998       4.91337996       3.74212647      -3.35581674      -4.22532211
Hf       5.60194997       8.55740002       1.68482997       1.53714934       1.21026687       0.25418912
Hf       7.94085997       2.36288999       4.52007997      -0.36134635       0.86659558      -4.84254830
Hf       5.65778003       4.62989004       2.23999002      -3.27203731       3.01474275       1.82805607
Hf      10.81219995       5.05239997       6.50425001       2.74205560       1.09404971      -2.50914434
Hf       4.58742000       2.36704001       8.84642003      -2.27722395      -0.20237314       3.42048157
Hf      10.62100002       0.17611595      11.80301241       2.83413131       1.18453418       1.84974010
Hf       0.53278198       8.72046994       6.41578995       2.89847366      -0.13942919      -5.00238028
Hf       9.22717996       6.20460000       9.76447999      -0.31588813      -0.98209203      -0.75216832
Hf       5.92847996       0.06469260       6.41489994      -0.31224084       0.24419205       1.88030864
Hf       8.43669997      11.16929999       8.95802004      -1.76292463       0.50080357       0.01235349
Hf       4.04391000       9.16108003       5.07189000      -3.09458099      -2.98457359      -0.82537372
Hf       2.71455998       3.35470004       4.45763999      -1.42238849       0.84795644      -3.71843225
Hf      11.56325834       5.68866994       0.34261394       1.11904458      -1.46255021      -2.10898098
Hf       8.25859005       2.50647000       9.95508000       1.76740941       3.34854216      -2.14929618
Hf       9.84435004       1.80177994       7.07267996       3.44086135       0.78528085       3.04702241
Hf       9.38532998      10.50929997       5.98037001      -2.63165312      -0.16208976      -6.25072886
Hf       5.17512005       7.41184994       8.40557997      -2.38697415       1.62421985      -3.24735980
Hf       4.56771004      10.43280001       9.90416996      -0.41483319       3.95084350      -0.80672509
Hf      11.14660003       3.15685996       2.53741000       3.66632912      -2.09282747      -1.92067094
Hf       2.37102998       0.05076004       0.66628697       0.59035576      -3.35185781       1.52915526
Hf       0.65165600      10.49449998       9.78108998      -0.33403391       2.89811834      -3.48710972
Hf       1.59540006       0.87508802       7.35078000       6.06029768      -3.44604755       6.16247383
Hf       5.28275005       4.86969001      10.57860002       2.52877404      -6.40146960       0.06479454
Hf       2.89128995       7.51530004      10.85430005      -3.48007987       3.12200770       5.57573667
Hf      10.90919994       7.24540000       3.82925996       5.03217247       0.26425134       1.26148423
Hf       5.26714994      11.66639336       3.22557003       4.45387994      -0.21834082      -0.55357631
O        1.36213995       8.95402003      10.39739994       2.13436910      -2.77628407       0.13730098
O        8.26255002       6.61005996       6.54810001      -2.19870001      -1.14627908      -1.36489288
O        5.70486996       9.23043005       8.56199994      -1.37802435      -1.46842515       1.63013909
O       11.48420000       8.74897001       2.87216998       0.93128865       1.26683840      -1.49621491
O        4.55756998       1.65062997       7.22785003       2.01244353      -0.13200857      -4.09573504
O       10.49300003       3.14581006       5.89137004      -0.09970299       1.30045760       0.77625167
O        2.82209998       1.80094002       0.54693006      -1.24887447       3.55274756       0.05749657
O        2.27239998       2.32666996       8.88667999       1.35138968      -0.01806252      -0.94795808
O       10.34730006      10.54250000      10.51719994       1.16532944       1.68869707      -1.36282553
O        5.08751998      11.73680431       8.56480001       1.86014066       0.92950785       0.00147928
O        3.86680006       0.62855395       2.69637998      -4.05399734       2.44214552      -0.97037752
O        2.25518995       1.67753003       5.93531004       1.61676608       4.59365451      -6.25474681
O        3.59193004      11.67283533      11.27479999       2.03836113      -1.81901646      -1.59837543
O       11.84985539       6.74371997       5.73160005      -1.05315655       0.68700951      -0.83240504
O        1.62936005      10.13749999       1.21261006      -0.30540574       0.70019431      -0.54167192
O        5.52253006       9.17971005       3.69455001       1.30365864      -4.01056158       1.41085788
O        0.15307605       9.83132003       7.75057001       0.85007744       0.98231196       4.41884115
O        9.92784001       2.92978998       8.76935996      -1.86292735       0.05216138       0.18928873
O        6.08540003       7.92026000       5.88145003      -5.64615667       0.12406462       5.36571813
O        5.08217002       6.70987998       1.35064002       1.02467206       0.65015813       1.11998887
O        9.22160995       1.16869002      10.94090002      -1.39959223      -0.48726356       0.03162428
O        2.52327997       8.47991001       3.66429001       0.86036600      -0.73832001      -1.67765197
O        2.58886999      11.39040001       8.76715001      -2.50205298      -1.63753167       0.26987472
O        5.94262002       4.55202997       0.29448699       0.56651359      -0.81828787       1.27083985
O        2.20651006       9.98944998       5.48605997      -0.56848842      -1.42677515       2.79690226
O        6.35431994       5.67665999       4.33500000       0.81776138       1.16433550       1.19503876
O        4.14608999       4.55276005       8.65822002       2.28350734      -2.25462242      -1.05208255
O        6.24811006       2.84580995       9.95802004      -0.50930243       0.15608305      -1.47869762
O        9.42969000       6.38967997       4.38171999      -3.21238506      -0.64291351      -0.20879335
O        4.24774000       6.31357003      10.22050001      -1.54929652       4.98660401      -1.92776048
O        0.11480002       6.46974999       1.91733000      -1.50178193       0.72371502       3.53976034
O        3.73479001       4.63632006       2.83325997       1.61914264      -3.14004981       1.69483745
O        9.52835001      11.25349995       1.09316004       3.33969367       0.13584278       0.70369834
O        3.77383999       7.35665003       6.73231997       0.17058150      -0.55916437       2.92481031
O        3.66397004       3.57322005      10.85660001       3.55435810       1.41106109      -0.99717758
O        4.78048995      10.25630002       2.12579996      -2.66797369      -0.62202763      -5.67403420
O       10.47980005       7.14066999      10.89480002      -0.54244758      -3.34541797       0.30793283
O       10.88109994       9.08662998       5.40219995      -1.53223594       1.49535123       0.53993601
O        1.87171995       6.99539997       0.58271596       2.19697914       1.38460714      -3.55595798
O        7.52377997      10.67910004       7.14184997      -0.17895887       1.61173274       0.06505264
O        9.07761003       0.82231895       5.55897002      -0.27721830      -2.37807534      -0.26880405
O        0.94487599       4.69874999       6.32844006       0.47135070      -1.13127486       2.70783586
O        6.74957004       3.43689002       3.23265004       0.81390070      -2.04213779       0.71231416
O       11.21070001       1.46558001       1.55092995       0.36967537      -0.26386499      -1.69791241
O       11.83467639       0.79057704       7.72913000      -7.40258799       0.93996111      -0.39946004
O        7.73163997       3.57082996       5.95693998      -1.13683710       1.26000822       1.48751574
O        3.58520000       4.72372995       5.72864005       1.66356036      -1.86367671      -2.24355173
O        4.90279000      10.98630005       5.22792999      -1.01896186      -0.21834274       1.69889388
O        8.27911998       4.64726000      10.58290005       1.60883418       0.36960136      -1.75601145
O        6.98126002       0.16760698       1.99553001      -0.61695799      -0.62203590      -0.90671724
O        4.17616998       8.89208996      11.34369999      -0.27412155      -1.09368396      -1.03267148
O        1.17189995       3.51068995       3.31381996       0.11711470      -0.43769358       1.94373971
O        8.07051005       1.29726997       8.20605000       0.08064424      -2.34153426       1.57830433
O        6.53561003       6.15447000       8.51861001       0.98941823      -1.40115354       0.51137029
O        6.37492995       0.87095700       4.57014997       1.82591450       1.74119954       3.43559976
O        9.53984002       3.08247996       3.27825997      -4.43428405      -1.57399692       3.84624980
O        0.88312904       0.38647194      10.87600003      -1.11905912      -1.26298940       1.80674015
O        1.00376000       4.32042999      11.35230004      -1.45468039       0.58509468       0.53808229
O       10.45860005       4.35265001       1.21711006       1.02107844       1.87749640      -1.96020523
O       10.23069995       5.94251005       8.06390994      -0.29233768      -0.31059441       2.87988038
O        9.86936000      10.56969995       7.68526004       0.13375700       0.82691130       4.40358868
O        8.03024005       9.51399001       4.55353997       3.02962342       3.22788037       1.97282576
O        7.56273002       9.11936003       1.17227001      -2.61528652       1.10949083      -0.35637213
O        7.07575005      10.82629997      10.61090001       0.94909905       0.66358586      -2.23401958
96
Lattice="11.95488453 0.0 0.0 0.0 11.95488453 0.0 0.0 0.0 11.95488453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.33314305 stress="0.0413678841642975 0.004919164483916055 0.0005221577690868275 0.004919164483916055 0.022347758908204386 -0.0009807797152946698 0.0005221577690868275 -0.0009807797152946698 0.04996524559197962" free_energy=-2684.33581134 pbc="T T T" config_type=melt 
Hf       6.79476998       4.91831003       6.02663004      -3.94538097       3.28853205      -1.83007349
Hf       2.99811994       4.83585994       7.45160003       0.14521857       0.99312871       0.53147814
Hf       2.19671003       3.80355997      11.00789999       2.36194976      -1.58659887      -0.50902273
Hf       7.44672005      11.13060002       0.76920704      -0.42866927       0.37783891       2.35454491
Hf       1.65464998       8.46286001       2.03790003      -0.18487290       0.95003970      -2.52888036
Hf       7.85562994       8.16313001       4.35891002      -1.41752741      -7.69804535      -0.07633098
Hf       5.48821001       8.31291001       1.60343000       5.39703408       1.70602265       1.65975904
Hf       7.79506004       2.16414995       4.14266003       0.53868086      -1.30690590      -5.11863709
Hf       5.48668995       4.64013995       2.57132005       0.74065000       2.54303049      -3.47998192
Hf      11.36869996       4.96348001       6.88752997       1.31774291       0.14142195      -0.12979421
Hf       4.97658005       2.37461999       8.43817999       0.76552097      -0.51222381       2.63296178
Hf      10.68959999       0.34709405      11.54692051      -1.53576781      -5.68028186      -0.49436536
Hf       0.26521804       8.51834000       6.54324005      -1.34066830       1.55722124       2.25409557
Hf       8.90738003       5.76329000       9.37512996       1.98797834       0.99554955       6.76729207
Hf       5.75555004      11.55618650       6.85395001      -0.37289815       0.37623690       1.37253610
Hf       8.30750999      11.27430001       9.30962006      -0.50377926      -3.45167552      -1.58195135
Hf       3.91661002       8.24556002       4.89014002       0.86578485      -0.02503232       4.47959400
Hf       2.17246995       4.07117998       4.20033003      -0.69511861       1.81531770       0.74870418
Hf      11.42991554       6.12286997       0.19201099       0.79397127      -0.07535694      -2.05241671
Hf       7.85119002       1.94023006       9.74149994      -3.83515633      11.67453698      -4.73032656
Hf      10.53000001       1.41959998       7.49879995      -1.90891463       1.30757653      -5.04012565
Hf       9.17287005      11.02880000       5.97214996       0.05612948      -0.58471593      -5.34680556
Hf       5.44261002       7.33488999       8.73514996       0.24003963      -3.23776350       1.16926599
Hf       4.94494001      10.79169997      10.45820005      -2.36031803      -2.13651415      -1.09119735
Hf      10.81449997       3.05431997       1.96868005      -2.27007722       5.07147802       4.36328302
Hf       2.36736003       0.10929203       0.75050506      -2.40559535       1.59348522       1.98465224
Hf       0.75421203      10.27610002       9.39304005       2.02089757       2.22122550       5.77263908
Hf       2.27690005       1.81168995       7.09100999      -2.02306117      -0.42599020       2.69251344
Hf       5.92920000       4.75479997      10.52060001      -2.19164000      -1.91593258       6.70559819
Hf       3.16958001       7.81000998      10.78180001      -4.16118035      -0.37128633       3.85930320
Hf      10.85209999       7.30503004       3.58514996       2.34640429      -2.23744318      -0.56073682
Hf       4.78154998      11.46190000       3.52969006      -0.21827929       3.92845534      -0.24627424
O        2.17854004       9.76401996      10.68879997       1.70393966      -3.34990961      -2.04616719
O        7.76624996       6.46512994       5.90272998       1.49445598       2.47163336      -1.11307142
O        4.61605994       8.82200997       9.88122995       1.24210907       1.22887876      -1.97455882
O       11.90010462       8.88123996       3.44272999       0.07842492      -0.91331856      -0.69106235
O        4.08930000       1.03631000       6.95336002       0.80007483       0.75581377      -0.23500020
O       10.38469999       3.46509997       7.18711997      -0.65451094      -2.93470419      -0.50979848
O        2.03140004       2.00227005      11.80413750      -0.32017776       0.90095432       0.43861668
O        3.05686995       2.81235000       8.70161005      -0.05644577      -0.36809980      -0.09951752
O        9.69081996      10.61010001      10.33070001       1.70481208       1.63424765       0.90095766
O        4.73037004      11.80552355       8.93938003       0.51730049       0.68545024      -0.97856770
O        3.07524999       0.67900696       2.87934996       1.98976078      -1.43225949      -0.79237444
O        3.39151000       3.46318001       5.89397003      -1.84876507      -1.17372208      -0.38744352
O        3.79688005      11.43316548      11.86460005       3.39336532       0.37107925      -0.95075656
O       11.43559997       6.90643004       5.83219006      -1.71489613      -1.11743304      -1.76488676
O        2.02632997      10.40499998       1.69503000      -1.63312718      -3.19302129       1.04173939
O        6.19974000       8.27327001       3.54251000      -2.44490246       0.52241182       1.53775180
O        0.03201136       8.72285998       8.67813998      -0.14670969      -2.45105643      -4.93469101
O        9.65052997       1.44810999       9.17289001       0.66940546      -1.04586737       2.67080827
O        5.14944995       6.32588997       7.03855005      -0.53231249       1.19845858      -0.70323586
O        5.46453002       6.53109999       1.89491005       0.08158486      -1.92983814       0.64791653
O        7.73427997       0.75236404      10.90209998       0.71117116      -6.33086076       6.28225004
O        2.77899002       7.91028002       3.57835002      -1.05628529       0.32400239      -2.52311157
O        1.72443005      11.55306855       8.54813002       1.36089510       0.74051631      -2.35699508
O        6.27784998       4.68800002       0.60886299      -0.61689095      -0.61454896      -3.12883551
O        2.10778996       8.15079998       6.28485997       2.96666976       1.20156264      -1.68684678
O        5.76809000       5.39188999       4.40386003       0.62629214      -0.70968721       2.33680122
O        4.93558998       4.49231003       8.62806002       0.97627740      -3.60911170      -2.24531538
O        5.91089994       2.48775002      10.29890002      -1.14999564       0.33575918      -3.21621825
O        8.87990998       6.72578994       3.19111004       3.05843841       3.95620818       1.31728151
O        4.83281001       6.35895001      10.51919997       1.24586070       4.84976600      -2.46514253
O        0.23319497       6.73225000       1.98301002      -1.52972315       1.49715606       2.91197829
O        3.48630004       4.66413998       2.88616998      -2.62756680      -1.56276008       1.75466674
O        9.27781994      11.50260005       1.01999003       2.11553463      -0.72601354      -1.95482279
O        3.06589995       6.18848997       8.76538004      -1.52044045       1.49884208       0.32837545
O        3.91758003       4.53417998      11.32070002      -2.87817603      -2.52936158      -0.11445003
O        5.59727000      10.85799996       2.04034995      -1.52348037      -3.48221538      -1.49892950
O       10.39459995       6.54446997      10.57200003      -2.06967438      -0.31413416      -0.80804291
O       10.84010004       9.87793997       5.95880998      -0.08616751      -0.38925451      -1.31216725
O        1.42075004       7.34276001      11.73215057       0.98819803       1.01946000       1.04171739
O        7.20295995      10.38170003       7.76036003      -0.57725138       0.25237058      -1.86858364
O        9.40275004       1.12965996       5.33488001       0.15119185      -3.26785918       3.04937923
O        1.03504996       3.53602005       7.63599002       1.00431573       3.65417000      -1.46835133
O        6.99811994       3.52832003       2.78354997       0.51990133      -2.98366038       3.12443345
O       10.36609998       1.70327002       0.78594794       1.12936231      -0.10674084      -1.58754254
O        0.34453105       1.16619994       7.53684003       1.72112323       0.33619588      -1.34178445
O        7.44646003       3.10422994       5.76305998      -0.43000925       0.80543838       1.33197657
O        1.64282995       5.54415003       5.44202997       1.26275876      -2.60248085       0.28852815
O        4.49047998      10.14879999       5.09669998      -0.91550267      -1.66542281       0.35564833
O        7.79014001       4.28367996      10.09379999       2.88085461      -2.78210845      -1.45439623
O        7.13264001       0.39771701       2.42162995       0.95956177       1.37710395       0.40993938
O        3.81743002       8.33680006       0.93088394      -6.18045202       0.19319966      -3.69911651
O       11.83096857       3.61382005       3.73023994       3.83313300       0.25626408      -0.85815259
O        6.88011005       0.92848603       8.08057006       0.64621780       2.13482898       0.70851190
O        7.29646998       6.60133003       9.05034001      -4.08043213       2.48222040      -0.44919673
O        6.12326006       0.21099403       5.05393999       0.16318267       0.68520432       0.82808650
O        9.40457998       2.77604995       3.25807998       0.80260258      -0.12263479      -0.97659070
O        0.59682406      11.46518353      11.24989997      -3.29651365       2.50692948       1.61185101
O        0.67295396       4.93504005      11.26519995       0.87107670      -1.78951973      -0.11121803
O       10.29410002       4.69928005       0.85731298       1.16164821      -1.69784859       1.78887758
O        9.72909006       5.74740996       7.82064995       3.99794688      -0.51035850      -4.65826066
O        9.77012006      11.12145657       7.65541001       0.14000346       3.35914114       4.67874006
O        7.91621000       9.90474999       4.73500997       1.95599619       3.75009468       2.10361487
O        7.04025003       9.12306002       0.68273401       0.35033273       0.74062769       0.37263893
O        6.83501001      10.52620003      10.48599994       0.83553106       0.68449122       0.57081533
96
Lattice="11.95689279 0.0 0.0 0.0 11.95689279 0.0 0.0 0.0 11.95689279" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.98670099 stress="0.06632108602167915 -0.0025718473397411848 0.010574775171503988 -0.0025718473397411848 0.05001324247259919 -0.005718239656639984 0.010574775171503988 -0.005718239656639984 0.05565816186075258" free_energy=-2686.98670099 pbc="T T T" config_type=melt 
Hf       6.61107005       4.89584003       5.75731000      -1.55336155       1.11310084      -0.90133011
Hf       3.24899004       5.28739000       7.74451999      10.92758037      -1.14268962      -3.89345286
Hf       2.37711996       3.45620000      10.68939998      -3.24002013      -1.22998605       3.72621868
Hf       7.73033003      10.81319997       1.13000995       2.90910826      -0.06022104      -0.96094637
Hf       1.77314000       8.66638997       1.77440002      -2.78577889      -0.46110975      -2.94949843
Hf       7.46902996       7.98574002       4.01050003       3.20184652       1.74035942       1.30645570
Hf       5.37093999       8.41921995       1.84460001      -3.85896662      -1.18208249      -0.31967038
Hf       7.87950004       1.73637997       4.01544995      -1.85899901       0.26670022      -1.40206368
Hf       5.00460004       4.44597999       2.68194994       0.12813597       0.25981683       3.93037644
Hf      11.64713274       5.18834999       6.96535003       1.12397101      -2.61344931      -3.99921981
Hf       5.38324004       2.24575998       8.26253001       0.68154092       1.28384599      -0.44696292
Hf      10.37600001       0.16262905      11.60110002       0.80568229      -2.44929556       0.38527275
Hf      11.85757645       8.61008999       6.40699004       0.15371473       0.23112716      -0.29405369
Hf       9.13700000       6.07076999       9.46555999       1.83200522       2.20402825      -2.16129256
Hf       5.37308003      11.42870004       6.97949001       4.13407863      -0.39714838      -4.69005709
Hf       8.59779005      10.84779999       9.31733995      -1.87608102       2.15735142       4.18009015
Hf       3.62086997       7.94773002       4.96774005      -4.37527390       1.11333682      -0.75353575
Hf       1.75472005       4.26974005       3.73860997      -5.71189965      -0.83694692       4.48356760
Hf      11.90281559       6.19428995       0.17903606      -1.87188521      -0.86970295      -2.29121197
Hf       8.01111004       2.49867003      10.28750000      -0.09072680      -1.88566671      -2.56778110
Hf      10.58170006       1.45570004       7.08743995       1.98103436       1.12495866       2.96194430
Hf       9.15306002      10.63909996       6.01849995      -1.17040665      -0.38734643      -1.70092047
Hf       5.70508002       7.17276003       8.83728996       4.08460924      -3.71841382      -1.15555374
Hf       4.65714996      10.50630001      10.16499996       4.42364671      -2.57238273      -0.48800788
Hf      10.85589995       3.23965003       1.89009001      -1.92303420     -12.38860687       4.13128297
Hf       2.22011998       0.19850905       0.79605895      -1.00985711       0.03319011      -0.97792928
Hf       0.81083600      10.55709995       9.73537002      -3.95489443      -0.48758257      -0.90029517
Hf       2.44027005       2.17601005       6.99623995      -5.26005312      -5.62147940      -4.93959315
Hf       5.86567998       4.70427996      11.57210001       3.91007396      -0.21092293      -2.61179204
Hf       2.83329001       7.54297999      10.75350004       1.74043174       3.95808223       1.74141429
Hf      11.32870000       7.48352004       3.60150997      -0.69576915       0.32117313       3.64924571
Hf       4.61690999      11.65453478       3.85453002       0.63609774       3.82327078      -0.49118856
O        2.58742999       9.33297000      10.16510003       2.10213989       0.56884538      -0.95678337
O        7.54758997       6.06897000       4.52777996      -0.38831699      -0.46473128       1.41265659
O        5.32862000       8.97083004       8.81693000      -1.66368172       1.86163327      -0.60708985
O        0.47488701       9.05422004       2.93777998      -2.62772559       0.45282147       2.88408828
O        4.00092005       1.19188998       6.32939997       0.90103133       0.19794879       2.26181088
O       10.58860002       3.48804001       7.77077004       1.30755072      -0.72794333      -3.11475596
O        1.46149005       2.16451995       0.19104903       3.27310613       1.11494841      -2.63895122
O        2.74024996       3.11377994       8.54189995       1.98620980       2.24799578       5.43351580
O       10.38089995      10.26689994      10.43739997      -1.04709344       1.62628788      -0.65192915
O        5.04503000       0.36011901       8.82054003      -0.77484925      -1.69367723       0.28345034
O        2.84648002       0.50772398       2.61710999       0.97863106      -0.43969405      -0.03214019
O        2.46992004       3.66670003       5.94141996       0.32051509       1.96224391      -2.87576568
O        3.66503001      11.68220482      11.05290004      -2.51849004       2.40524955       3.52274570
O       10.63840000       7.14516998       5.66314002       1.96722400       1.01976052       0.62323247
O        1.59670003      10.29499996       0.78966405       2.23829447       0.91224461       0.78182938
O        5.28065002       8.21644994       4.26416001       3.80102122      -0.19787831      -1.94928928
O        0.57390096       9.03641001       8.15389997       0.05773438       1.05371674       1.71472054
O        9.61223005       1.19310001       9.08464005      -0.01088258       0.11284037       0.44306970
O        3.58719004       6.90448000       6.44136001       0.93373579      -1.34234110       2.49657687
O        5.72649996       6.20829004       1.98796997      -0.73294460      -1.71935568      -1.37973391
O        8.09747001       0.36057206      10.97320006       1.62372466       1.18672558       1.07828483
O        3.39728995       8.06671999       2.45809001       2.39408951      -0.95755480       2.69329348
O        0.51992205       0.08052573       8.67148994       1.10801341      -0.11119639      -0.18093311
O        7.32009000       3.32627999      11.91857788      -2.17883641       1.29613806       0.32835089
O        1.42654005       8.01255001       5.35523999       1.00008618       0.97473897      -0.95725225
O        4.93316000       5.21965002       4.65225995       0.02621398      -1.84823718      -2.71146171
O        5.43014000       5.18221000       7.37575997       0.08011009       0.10714543       1.32515457
O        5.72704997       3.40206995       9.69998001      -0.47614956       1.52535609       2.48850835
O        9.42663994       7.85788999       3.59830995       0.83472067      -0.40354375      -1.45046141
O        6.31090995       6.48197997      10.57200003      -1.05075102      -2.05083925       0.20276807
O        0.46675704       6.71628999       2.13608001       0.70919101      -0.48667537      -2.31123972
O        2.95545000       4.48995003       2.31122003       2.01401086       0.08929183       0.43468418
O        9.66072003      10.87419997       1.15501002      -2.76881964       0.23007713      -1.30724059
O        3.22174004       6.37210999       9.29273004       2.32707720       0.64476724       1.81052658
O        4.15803996       3.95947997      11.59310779      -3.15565998       0.27195800       0.27303923
O        4.75397998      10.62500003       2.36869000       1.79720588      -3.68377378      -1.74726425
O       10.38240006       6.76504996      10.82739998       0.51637500      -1.07316429       1.36918625
O       11.05980001      10.11450002       5.36978997      -2.19197654      -0.58352047       1.86497495
O        1.21591998       7.80949997      11.76868974       0.29129741      -1.94625757       0.55676271
O        7.34192005      10.88009998       7.40224999      -0.56556332      -0.33437231       1.11861458
O        9.29795006       0.56534401       5.51774002       0.12670680       1.84476631       0.60303778
O        1.62845000       5.39804005       7.69757998     -14.30952364       0.70928425      -0.90967917
O        5.92276996       2.61827004       3.02112000       0.14702481       2.04616748      -0.05999990
O       10.61929994       1.34583999       1.12372995       0.43974013       2.06409118      -1.37002250
O        0.45225201       1.49976000       6.31644001      -0.14293828       1.12701879       1.64857514
O        6.93829995       3.04589002       5.54139996       1.69936695      -1.08268921      -0.98419338
O        0.34017001       5.58603002       4.84151006       2.04007368      -2.07717345      -1.60549951
O        4.49268003      10.60040004       5.39555002      -3.04562497      -3.46219138       1.51830719
O        8.69849004       4.37849995      10.06429996       0.08607555      -1.26387396      -0.48242635
O        7.36332002       0.08333069       2.46493999       0.08987700       1.65320789       1.23431622
O        4.71033003       8.20312004      11.91501246      -2.33195443       0.31801954      -0.77289868
O        0.13904204       3.09501001       3.32747999       3.83491056       1.71211239       0.39715842
O        7.16004005       2.03819000       8.42511004       1.94759836      -0.88022365      -0.25754194
O        7.64632999       6.87510000       8.17103001      -1.05892016       0.14135031       1.65543491
O        6.32854003       0.11022497       5.31397998      -0.96930663       1.95201280      -0.44652926
O        9.30187001       2.72561998       2.96559996      -3.19494820      -0.62172151       2.55764093
O        0.39505598      11.73302879      11.38430003      -0.16223022       0.85517490      -0.24518824
O        0.81034397       4.69643995      10.84000003       2.63046954       0.78821308       1.15093857
O       11.06999995       4.81502997       1.30467002       0.42075209       8.79780125      -4.39962573
O       10.71729995       6.28318000       7.94896002      -3.52338403       1.97453957       4.89788103
O        9.86081003      10.80969995       8.06967000       2.23627989      -0.75769598      -6.80674490
O        7.72749003       9.93213995       4.50827002       2.03220438      -1.39953716       2.89863034
O        7.26647995       8.59098000       2.20195997      -0.80758035       1.95308288      -3.02603365
O        6.91587002      10.12199998      10.71150002      -2.05878806       0.69497647       0.67539755
96
Lattice="11.96388121 0.0 0.0 0.0 11.96388121 0.0 0.0 0.0 11.96388121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.60935297 stress="0.03838440926025526 -0.006565220758712497 -0.0032914699113302656 -0.006565220758712497 0.032936157203224625 -0.0038400677054742853 -0.0032914699113302656 -0.0038400677054742853 0.029746355252770397" free_energy=-2685.6106154 pbc="T T T" config_type=melt 
Hf       5.89825996       4.62569003       6.06956000       1.73673792      -1.13108143       1.78606657
Hf       3.26599995       5.91911001       7.76011002      -3.72587745       1.06763548       1.76274756
Hf       2.31021996       4.85230998      10.87280001       3.72358175      -3.18281110      -4.55800804
Hf       7.82148999      10.88170006       0.68227095       3.08755681      -0.70791659       2.93410064
Hf       1.71571006       8.86676999       2.05163000       0.49850531       3.63207680      -0.48104387
Hf       7.08134005       7.63845996       4.22262005       0.05097475      -2.28080267       0.22875930
Hf       5.46032005       8.16516995       1.38864997      -5.56501599      -2.57967108       1.21225290
Hf       6.65750999       1.57460002       3.90275001       0.86557633      -2.23654936      -1.25738164
Hf       4.00741998       2.81789003       2.65829006       0.36550548       2.14164837      -2.65215413
Hf      11.66935618       5.97431004       6.52054999       1.20727277      -2.74042053       0.34162947
Hf       7.13651999       2.76802996       8.93792995      -6.13423149      -0.45248136      -0.90308283
Hf      11.10059996      11.90287331       0.50734298       6.26150304      -4.50244476      -0.55632639
Hf       0.16213201      10.80910000       4.61894000       3.00164339      -4.89808808       2.12658455
Hf       9.39072003       5.39565001       9.56527999       0.89793441       0.89050857      -2.40504118
Hf       5.84002995      10.03570004       5.97643997      -0.89344864       1.72653488      -1.47000593
Hf       9.31308999       0.09187794       9.71311002       2.72968757      -1.67653851      -6.43328756
Hf       2.14166000       7.81690998       4.90007004      -1.41979519      -0.14531622       4.01559057
Hf       1.55714999       3.39302000       5.21711002      -2.47221529       3.41887822       0.81311874
Hf      11.39149994       5.14775994       1.14216996      -0.78363100       2.02433583       0.03833695
Hf       9.55308999       2.94328000       0.09006840      -5.51746590      -5.36113517       2.79714118
Hf      10.79280005       1.81763000       6.40593996       3.60592417      -0.15697488       6.80947557
Hf       8.79250001      11.22950002       5.71877996      -2.51014180       2.07504933       6.40498853
Hf       6.14753998       6.50953999       9.97706997      -0.29167901       2.59404703      -0.50379437
Hf       5.67935000      10.47700000       9.61297999      -0.42889711      -2.63900595      -0.98896608
Hf      10.28750002       1.95130998       3.41769000       1.45305254       2.92308305       0.68897216
Hf       2.52964005       0.26644401      10.41610002      -2.53904682       3.36033885       3.91808216
Hf       0.36965498      10.87729998       8.68033001      -3.46434862       1.42462059      -4.54750905
Hf       3.01710995       2.22955995       8.28083998      -1.45223653       3.42705678      -1.65393222
Hf       5.93593996       4.13035005       0.15623297      -1.15342653      -2.93446810       1.29904916
Hf       2.35035005       8.14382004      10.76350002       4.39390758       2.90346635      -4.44404487
Hf      10.63560003       8.16222994       3.81556000       2.24580799      -0.53185866      -2.22517106
Hf       4.63237006      11.60513323       1.19976002      -2.00929732       1.29199186       1.80678648
O        1.77695998       9.73321006       9.24210003       2.55906865      -2.34701025       4.06114225
O        6.58703998       6.26957002       5.50645002       0.84622088       1.01967550      -0.70893887
O        5.54198000       8.55219002       9.67226999       1.71543321       1.39913569       0.13980607
O        0.05881875       9.34379996       2.76166003      -3.42208890      -1.01323891       4.45011800
O        4.77063998       2.21818996       7.98173003       4.03398828      -0.08073183      -0.85126685
O       11.65592720       3.86787996       6.57677999       1.20561792       0.54389274       2.42852236
O        3.04510998       2.18091002      10.28810001      -0.96535269      -0.33876482       1.02635478
O        2.53267995       4.27191997       8.38558998      -0.60090727      -0.43640084       2.05359742
O       10.83339996      10.51379995       9.80403001      -1.89967042       1.03609359       1.99729800
O        5.12696002      10.26980006       7.74812998       0.70697823       0.95601074       1.65630961
O        4.31045001       1.46462001       0.62112404       0.07113075      -0.50906881       1.07421541
O        2.16911005       2.04530003       6.40535002       0.26673380       1.10305350      -0.68411971
O        4.19561003      11.10136027      10.91569997       2.17096701      -0.65127946      -0.02638948
O        0.19650304       7.32564000       4.62501000       0.90921444       0.59874229       1.56575228
O        0.56917997      10.35240001       0.92640795       1.44280611       3.05915169      -0.96934820
O        5.79141005       6.90400004       2.91419999       1.56791644       2.31249234      -0.65624673
O        0.08419438       9.99520996       6.72122998       1.19451541       0.77667240      -1.21450317
O       11.28730004       0.70092396       8.39670000       0.21952251       2.47832365      -0.78246146
O        1.65124998       7.06803000       7.10567997       2.10947284       1.41021657       0.19137845
O        5.65736003       3.86693996       2.07324000      -2.09727447      -1.86161906       0.80221907
O       10.01720005       1.20856998      11.29390003      -1.15165783      -1.38321552      -0.54383890
O        3.03667006       7.37944001       3.42292994      -1.32706038       0.23713148      -3.21336846
O        2.19274003       0.49889098       8.63560997      -1.16816869      -3.40060066      -1.38696769
O        7.69065000       2.86805004       0.66449897       1.73645399       0.43748339      -1.74674471
O        2.17267995      10.10219996       3.97994995      -2.58642258      -1.92428090       0.56923315
O        4.09380996       5.12046004       6.36401995       2.16133218      -1.80226880      -3.95750721
O        5.17344006       5.68748999       8.56879002       0.11434429       1.30952231       0.72791270
O        5.73045001       3.38913999      10.35330005       2.24945816      -0.34213266      -1.22158888
O        8.94828003       7.57396997       3.37847001      -4.43278840      -0.17189880       0.63675430
O        6.70686004       5.77348002      11.84077024       0.90894344       3.04034914      -1.85197198
O       11.19840003       6.84763999       2.22408994       0.42833460      -2.92990433      -1.83623478
O        2.49880997       3.75240004       3.41363999      -0.20943376      -1.42086272       0.18173448
O        9.91931995      10.54719999       1.37751004      -4.96773597       1.31131490      -2.00824040
O        2.74179005       6.44535999       9.81240999      -1.41581133       1.34019109       1.39254947
O        3.88931003       5.11320000      11.84636419       0.05476131      -1.33972669       1.12938464
O        3.95409002       9.62961995       1.68367999      -0.07226041       0.49296042      -0.36074556
O        9.90768005       4.62164994      11.73810004       1.77548262       9.05956850      -2.33483275
O       10.05210001      10.39669999       4.82873994       3.96982363      -3.88088137      -4.23749955
O        1.17056995       8.24932999       0.11534198      -0.20848172      -2.37030298       2.24487294
O        9.50574999      11.44370003       7.77141002      -2.91999593      -1.25844521      -4.33778048
O        6.75278998       0.08246895       5.28014998       0.35925915      -0.57068880      -0.73549644
O        1.69626001       5.40992998       5.50125997      -0.84590446      -2.44756647      -0.73086258
O        6.04846995       3.25790998       4.46640004      -0.50783721      -0.24672346       1.91714569
O       11.11439994       0.94535000       2.15407001       1.54535109      -1.77283388      -0.99446463
O       11.78775122       0.27084097       5.60202995       0.60085868       4.03716447       0.55335556
O        7.27447000       4.16342994       7.59049999      -1.12801336      -0.61684100      -1.79385084
O        9.99563994       5.77141003       5.83345999      -0.52128934       1.69704686      -1.49975174
O        4.76289995       8.99259006       4.91556003       0.99171672      -0.27097278       0.72664193
O        8.73358997       3.39096999       9.65819006       3.68476584       1.88034455       2.27786741
O        6.33547999      11.42933619       2.15460001       0.98565141       2.88832055      -1.23969398
O        4.51304997       7.85320002      11.73856125      -2.07522614      -0.71660524      -0.97389182
O       11.42676420       2.69283002       4.87762998       1.75293065      -0.44274847      -5.90093534
O        7.58774997       0.86997803       8.60628997       0.44561746       0.30105587       2.19086020
O        7.99055004       6.74266004       9.18852996      -0.10944641      -2.00704897       1.86623724
O        3.82735997       1.03368005       3.05100003       2.14726731      -2.43931007       0.97848545
O        8.47626005       1.69923998       3.13891996      -4.67529386      -0.06165232      -0.38935797
O        0.58181599       0.72081702      11.05679816       1.90708382      -1.93579850       0.59541949
O        0.47728098       4.89727001      11.29253615      -1.39479432       0.82119518       3.86987321
O       10.66359994       3.43299001       1.85862998       0.05625814       0.95479246      -0.26326161
O       10.82932123       6.01471003       8.41981003      -1.82286239      -1.03811161       2.50552375
O        9.56529997       1.07155005       5.17532999      -2.96513512      -0.67056206       0.11773946
O        7.57453000       9.24352002       5.44988001      -0.18880676       1.22974421       0.38328197
O        6.80325004       9.37797000       1.16391994       3.36921412       0.52837078      -1.86447573
O        7.95959996      10.91400003      10.67449999      -2.34919204      -0.30362616       1.10111849
96
Lattice="11.97509673 0.0 0.0 0.0 11.97509673 0.0 0.0 0.0 11.97509673" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.88009548 stress="0.06714005941884732 -0.0051173110464601285 -0.0020098014090307714 -0.0051173110464601285 0.03267063198304784 0.007442524447801504 -0.0020098014090307714 0.007442524447801504 0.05907772675071106" free_energy=-2696.88018885 pbc="T T T" config_type=melt 
Hf       5.47416998       3.69048004       5.48145994      -1.82992870      -4.47509990       1.78997913
Hf       3.10536005       6.37359998       8.56808998      -0.00029879      -2.20729299      -2.61738126
Hf       2.78332994       4.34741002      11.38200001      -0.52058521      -2.76708747       3.28580549
Hf       7.87314997      11.32320001      11.87140269       1.07939412       0.41242620      -2.57750438
Hf       2.21411994       8.98227002       2.48716005       0.54209942       4.02895479      -0.42290819
Hf       6.53169005       6.95968001       4.02749998      -6.02341059      -2.45566402       0.44642767
Hf       6.23033998       8.61459000       1.26519005      -3.30342753      -2.05021117      -2.08774487
Hf       7.18659995       0.81225201       3.54783005       0.66353594      -1.42806644       0.63065716
Hf       5.44598000       3.08306996       2.31438994      -5.85504218      -1.65620858       0.54888568
Hf      10.66059994       5.98451004       6.51061999      -0.40201362      -2.48411841       1.94757850
Hf       6.05770004       3.83546002       8.84252004      -0.86958502      -1.34715248      -4.05881917
Hf      11.80378471      11.16409995       0.77910806      -1.43476752      -0.58006326       3.03843742
Hf       0.14573405      10.30269999       4.68316000      -0.83438207       0.60100151      -0.07354358
Hf       9.06803997       4.92518999       9.68110996       4.75480875      -0.18511771      -2.16017384
Hf       6.01852998       9.69786000       6.33023995      -0.66785522       1.55815969      -1.22721804
Hf       9.52789003       1.53349005       9.14163005       2.55546352       2.72504853       1.92397294
Hf       1.77085994       7.38744999       5.22021003      -1.12258442      -0.19258154       0.03205956
Hf       1.97206995       3.43152995       5.08384997      -0.11203787      -2.40308038      -5.70696316
Hf      11.26890001       5.31036000       0.28935498      -4.06861409      -2.04964231       3.26781296
Hf       9.04634002       2.41425997       0.61315705       1.61981215       1.37236497      -0.92527872
Hf      11.42870001       2.11299995       6.44374997      -2.74697555      -1.83799134      -3.87138748
Hf       8.87772000      10.99850005       7.06052997       0.03884908      -1.37570372      -1.99265107
Hf       5.56895000       6.88426995      10.37630001       1.18667509       1.56568203       2.49818878
Hf       5.73528002      10.11419999       9.59526001      -2.76248502       4.79470280      -0.29308193
Hf      10.84480004       2.05618003       3.24391000       3.83353050       3.15112323       2.46973321
Hf       2.34937998       0.50611597      10.49119998      -2.66371100      -3.09511893       4.72632513
Hf       0.04968384      10.68940005       8.06886999      -0.32188768      -0.17816016       2.09926926
Hf       2.67276004       2.32300998       8.35988999       1.81284022       6.80733342      -3.25405587
Hf       6.55370998       4.97824003       0.48332005      -1.87248426       0.19830316       0.72493191
Hf       2.02551001       8.99895995      10.67130005      -1.40365836       0.62700477      -1.85806072
Hf      10.33720000       7.45386004       3.32619999      -0.17956796       0.35295346       1.38592525
Hf       4.41687995      11.44909995       1.00196006       1.89238384      -1.05559582       1.40123595
O        0.94231497       8.93922996       8.79618001       1.42262157       1.90222253       3.35377971
O        5.65556000       5.37113996       5.02881003       1.25106025       3.58554160      -0.43802767
O        5.97350002       8.37994002       9.32986995       1.73075653      -2.92159422      -3.66028679
O        0.10304499       8.12297001       4.10400001      -1.10265244       0.59447048       0.34164709
O        4.66687003       2.38182997       8.71647005      -0.56613393       0.01854973       2.84015074
O       10.71039994       3.83589005       6.62756998       2.19194885       2.86005370      -0.14681455
O        1.91069003       2.44137004      10.50010000       2.42186366      -0.14703231      -0.16111389
O        2.24776002       4.59706995       9.39436004       1.82454633       1.97238541      -0.65817824
O       10.09740001      10.11019995       8.18368004       1.50470046       1.24451287      -0.57639566
O        4.74332001      10.43460005       7.69421999       2.69308606      -0.84645153       1.57461520
O        2.85881999       0.49100998       0.68999202      -1.02173378      -0.70617418      -2.90083001
O        1.31485999       2.41123997       6.61006000       2.20326491       0.51992192       3.47611544
O        3.22685998      10.47209994      10.31479998      -0.26355250       0.88418627       0.76481025
O       11.97098604       7.36348003       6.74167996       1.09375913      -1.06394496      -1.84566725
O        0.60489998      10.31540006       2.83831994      -0.95907484       1.62656229      -3.28596099
O        5.35514997       7.55194997       2.47883999       2.16442033      -1.22262636       2.09594952
O        0.51669800      11.22680000       6.35168998       1.13521192      -1.23661564       1.28250540
O       11.22980000       0.73788798       8.07779000      -0.99272244       1.19051953       0.98693224
O        2.69495995       7.40805997       6.99329998       0.91129082      -1.00059880       0.92502975
O        5.97405004       4.94396000       2.51472002       2.28772492       0.50219921      -2.83931276
O        8.80749995       0.99581695      11.12060005      -1.37290553      -1.99380110       0.49226284
O        2.50572001       7.30843997       2.81409001      -0.46723316      -4.40089508       2.59379859
O        1.95587998       0.64566297       8.57598995       0.32096007      -2.82545225       0.67941190
O        7.19298004       3.11942995       0.47994703       0.28750135       0.16588466       0.79818406
O        2.27178003       9.41789003       4.60541000      -1.02907328      -2.03318891       0.28742172
O        3.83110001       3.45518999       6.77655001      -0.79900047       0.00664075      -1.78623088
O        5.22023003       5.64014003       8.73505995      -2.84004331       1.13118560      -1.32026970
O        5.03633003       5.14118996      11.13649999      -2.59914642      -1.69956891       2.19016920
O        8.20050996       7.63097004       3.89075994       4.12928722       1.31940976      -1.96498287
O        7.06759994       6.76786004       0.15001802      -0.55517029       2.00667156      -0.38142871
O       10.89989998       6.42057996       1.85669995       0.07752634      -0.07164832      -1.52646832
O        3.98792995       3.11430006       3.58524002       0.61139602       0.39480394       2.81062084
O        9.87925003      10.62409997       0.49911796      -1.76270360       0.98827779      -0.24849986
O        3.33247997       7.31575005      10.25260001      -0.79090941       0.07929033      -0.41083909
O        3.92150001       3.49138999       1.05125997       0.05839193       0.98998956      -3.41072183
O        4.08140001       9.41858997       1.79958005      -1.00440632       3.34996609      -1.06967869
O        9.94423002       6.13071005      11.03999999       1.21159028      -1.38960872      -0.00080967
O       10.18920002      10.70020003       5.10196002      -0.81975106      -0.59135931       1.54623562
O        1.04758002       9.14256998       0.46912094       1.59395609       0.32579459      -1.02938343
O        8.63079003       1.04667998       7.65466996      -1.91352538      -4.33162120      -2.28688311
O        6.82463002      11.24730005       5.10916999       0.38487156       1.01523238      -0.52738270
O        1.82230999       5.13895002       5.45735000       0.04283786       6.13453904       0.92342384
O        6.57889996       2.54281000       4.04026004       0.23240120      -1.21298919      -0.05992280
O       11.60749874       0.87750898       1.85394005      -0.19334438      -2.63310395      -3.31101626
O        0.27400195       1.19467996       4.58488002      -2.36034628      -0.15723395       0.68401231
O        6.73999998       3.37278995       7.00375004      -1.55882792       1.54439190       2.37957778
O       10.33629995       6.16991999       4.61415997      -0.68090586      -0.78473257       0.69419587
O        5.69349998       8.03669003       5.38392996       0.21733360       0.85763839       0.04927977
O       10.07069997       3.18852997      10.83949998      -0.99134917       1.02705106       0.64079730
O        6.52771001      10.41840002       1.69264005       3.00690369       2.22708828      -1.10165069
O        5.13792004       8.62029997      11.52230000       1.44447662       0.15151561       0.60433152
O        0.26950602       3.63328003       3.94258002       0.99653628      -1.35884933       0.63132131
O        9.31243002       3.31552994       8.37441004      -1.28880033      -0.46576131       2.93139569
O        7.23238003       4.95436995      10.17240004      -1.18036331      -0.52118509       0.21280092
O        5.45774003       0.84248194       1.99193999       2.23742923       1.30793598       2.67133683
O        8.84874996       1.36607006       2.32985997      -2.66910988      -1.72051246      -0.27078899
O        0.26963703      11.31457578      10.87269998       3.23064890       1.73570469      -1.58602127
O        1.13522995       4.87148001       0.49377204       3.22191736      -0.00977985      -2.89414994
O       10.26910002       3.59309005       1.55226006       0.53071705       0.94662186      -0.78845257
O        9.40897002       6.09228999       8.11320000       0.42014340      -0.58183333      -0.33642729
O        9.57376998       2.44317995       4.57542999      -0.38905934      -1.82903217       1.33092168
O        7.58974003       9.35933001       7.33867997       0.68580428       2.59483218      -0.95548588
O        7.54389995      10.88339997       9.68698003       0.00048047      -0.21838772       3.17695235
O        5.64389003      11.78089994      11.49510001       1.40838813      -1.59711073      -1.28035867
96
Lattice="11.97663974 0.0 0.0 0.0 11.97663974 0.0 0.0 0.0 11.97663974" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.96207804 stress="0.018854258149714226 -0.0034080106769212447 -0.0062874919276814855 -0.0034080106769212447 0.021153512278238834 0.0016031420173373185 -0.0062874919276814855 0.0016031420173373185 0.03416351640599349" free_energy=-2691.96207804 pbc="T T T" config_type=melt 
Hf       5.56692000       3.82932995       5.62738000      -0.83042464       1.01401810       0.29410118
Hf       2.88198996       6.56743004       8.49780999      -0.03578367      -2.71153229      -3.81496580
Hf       2.85231999       4.25079006      11.51539994       2.74986999       0.44366646       0.72526292
Hf       8.04912003      11.58720002      11.66050268      -3.77018631      -3.10540989       1.59343678
Hf       2.04531005       9.13200995       2.31524998      -3.83705714      -0.76374098       3.40331210
Hf       6.38164002       6.83042999       3.98351002       2.57353834       2.61878978      -5.16517144
Hf       6.22454005       8.58204996       1.14140000       5.85680260      -0.54531280       0.67922719
Hf       7.00767994       0.57994399       3.72621994      -0.12985112       3.96178087      -4.25729526
Hf       5.36636003       3.06465001       2.50987002      -0.21490921      -0.21548591       2.91737999
Hf      10.71649998       6.08189000       6.68777000      -1.12972916      -0.01121923      -3.25199130
Hf       6.05020999       3.70277004       8.93723996       6.90602837       6.24027211       2.07230124
Hf      11.60779169      11.02659998       0.87272995      -0.93416963       2.54320623      -2.09643118
Hf       0.07361825      10.07550005       4.41156004      -1.97470869       3.52391722       2.36531852
Hf       9.10005999       4.88348994       9.65973998      -2.53131835       0.05783165      -0.13563555
Hf       6.30386001       9.77869999       6.20710002      -3.52473628      -1.93105376       0.00241639
Hf       9.60004002       1.61539995       9.49221002      -5.13440512       0.35203475      -1.89979904
Hf       1.77184995       7.24646995       5.00986002      -0.89914550      -2.25884737       0.28710335
Hf       1.95686005       3.29910997       5.12051004       2.08110047       3.43586147      -5.05016424
Hf      11.17389995       5.34811997       0.37261602      -5.76972167       0.16835562      -0.13229195
Hf       9.38634994       2.37239005       0.76237504      -3.33264736      -0.98182353      -1.14614691
Hf      11.36759994       2.24115003       6.28998999      -0.21825346      -0.57811205       0.74730980
Hf       9.00761997      10.85590005       6.70640003       4.42371477      -0.90168340       1.81273709
Hf       5.23496995       7.03576995      10.28189995       3.36023206       2.71330554       3.01746943
Hf       5.57157005      10.21219997       9.62123999       1.04467497      -0.96610441       2.05950210
Hf      10.96470003       2.07919005       3.23048000       0.09835349      -2.65972960       2.47611806
Hf       2.22298003       0.32230695      10.76169994       2.60026858       0.43580608      -0.73788154
Hf       0.24421003      10.63260003       8.06499998       1.47278008       2.37671745      -3.07061855
Hf       2.72458003       2.74158997       8.43341998       1.71790439      -5.82680166      -3.72397229
Hf       6.68821997       4.82332997       0.54546695      -2.65174187       1.43128013      -0.07466704
Hf       1.94483000       9.04603995      10.66719994       2.33669283       1.08405755       1.64070463
Hf      10.18400002       7.47623998       3.08586998      -4.64038022      -2.36446145       1.71304574
Hf       4.35524995      11.36759994       1.12691006       3.70379387       2.03018149      -0.43774324
O        1.50633001       9.29446001       8.73311000       0.27247241      -1.31363548       2.30634438
O        6.45553996       5.43829006       5.15274002      -1.36129367      -2.43836952       1.56149480
O        6.12782006       8.42420000       9.10911001      -2.12028819      -0.60712003       0.48404192
O       11.79268574       8.38985998       3.38219995       1.53534756       0.72750142      -0.11850706
O        4.92895998       2.43317006       8.92497002      -7.23612451      -5.16960581      -0.97987897
O       11.65290003       4.41275004       6.73020000      -2.31743396      -1.48603565      -0.38726431
O        2.54530003       2.66003001      10.50739995      -0.52212656      -1.74603464       1.38702258
O        2.51237996       4.45032004       8.86753999      -0.69214937       7.32983965       1.99724015
O       10.63520004       9.79757002       7.79317996      -2.77455094       1.18916374       0.11867477
O        5.83094000      10.66650003       7.81116995      -2.33924740       1.62574944       0.01557852
O        2.80736005       0.31390198       0.81641603      -2.17202482       1.79442392      -2.50257765
O        1.31118994       2.69915003       6.80505005       0.20741327      -2.25578878       2.95621009
O        3.66068006      10.48889999      10.84709997      -2.85025036       0.73496909      -0.96860638
O        0.27701297       7.18638997       6.45228998      -0.33181560       0.61091074      -0.13669926
O        0.55268899      10.91320000       2.66255002      -1.31904924       0.11636209      -2.65336141
O        5.33714997       7.53224000       2.40297000      -0.21872014      -0.53486197       1.73367158
O        0.84523398      10.67920006       6.18072998      -1.61461334       0.72879872       4.14862540
O       11.21519996       0.77383105       8.94739999       2.44819475      -0.80064589      -1.52999918
O        2.84465003       6.87443001       6.55438006       1.37534812       0.65143118       2.30041218
O        6.18748001       5.03527996       2.54611001      -0.12450857      -0.24113972      -1.61441313
O        8.05348001       1.52807994      10.79950001       2.43816248      -2.51837187       2.71510984
O        2.46526997       7.61705006       3.23880999       1.12895849      -3.20459394      -0.28668713
O        2.36062995       0.63353801       8.73554006      -0.51415730       0.24885015       2.77782424
O        7.41977001       3.18105995       1.32267997       1.68450574       0.02265841      -1.45116467
O        1.82788997       9.58921997       4.39069996       3.31655040      -2.38583067       0.35920815
O        3.47846003       3.64110999       6.15481001       3.83821175      -0.13964829       4.20602443
O        4.72904998       6.12930995       8.53364002      -0.80852343      -0.46431133       0.35583419
O        4.64604995       5.28588001      11.12640000      -1.58292301      -1.37178809       0.28270446
O        8.28975994       7.95928002       3.00491005      -1.83023035      -1.06023545       1.02094555
O        6.87969997       7.08454003      11.66540376       0.18423959      -3.64683962       1.40380963
O       10.15950000       6.86027996       1.25620004       2.48144480      -2.24775048      -0.52091782
O        4.01350001       3.20867006       3.87788995      -0.20561740       0.21386320      -0.53135244
O        9.95279997      10.83989997      11.79334170       0.94772445       0.51191969       1.01596652
O        2.98420004       7.36284995      10.40619998       0.42850433       0.15738411      -1.66848989
O        4.58421995       3.46146997       0.86168701      -2.40091025       1.20606907      -2.88782025
O        3.67220003       9.80533999       2.09492005       5.60362439       2.25379921      -1.27558891
O       10.34729994       5.93630999      10.65150001       2.26160358      -0.40240960       2.02190060
O       10.25950004      10.05889994       5.29830002      -2.87650780       1.62891410       0.46228817
O        1.45323996       8.51791002       0.58838800      -1.41014556       0.44077469      -3.36331489
O        8.54667995       0.57245799       8.04799003       2.28681786      -1.36588009      -0.76297205
O        6.77369006      11.28880000       5.11513995       1.65326478       1.09033920      -0.86192015
O        1.81269005       5.18242005       4.60431004      -0.44206850       0.89042200       0.97492784
O        6.58217005       2.83431000       4.34856998       1.39302906      -4.43949709      -1.02120721
O       11.28789996       1.03790003       0.90383005      -0.85091464      -0.21933684       1.72424991
O        0.10287395       1.06918002       4.86601998       2.63150386       0.40941205      -0.30664120
O        6.71822001       4.10959997       7.26880003      -1.78197353      -1.06628623      -1.91292389
O       10.14810004       6.26649002       4.65840996       0.50965733       0.02577125       1.29721685
O        6.11938000       8.08401996       5.33932996      -1.39290740       0.75326105       0.36469208
O        9.97505999       3.30273003      11.14539998       0.90232469       0.49366978      -0.82076736
O        7.59310995      10.11660004       1.17068995      -1.55213381       0.59594487      -0.24775022
O        5.26446003       8.62901994      11.60776978      -4.74163549       2.05029127      -3.66346747
O        0.24664596       3.18994997       3.79991005       0.38989404       1.67139793       0.04982195
O        8.47118999       3.18855996       8.90024999       2.01182721      -0.76674641      -1.14211747
O        7.14381002       4.35463998      10.57269994       0.56682373       1.72173960       0.41983710
O        5.19708005       0.91985300       2.54671004       2.74611757      -1.56593092       1.42945582
O        8.52805998       0.77725194       2.24825996      -0.39702312       0.90592447       1.16409578
O        0.99350706      10.87809995      11.25129994      -1.48945040       0.32534017      -0.15691441
O        0.94650905       4.89804000       0.06596494       4.88245332      -0.72884614      -0.77237028
O       10.38149996       3.65105994       1.73487004       0.75936543       0.42640606       0.95741543
O        9.18758994       5.96379004       8.10141998       1.42733034      -0.22218050      -0.57560070
O       10.00649999       1.55287997       5.14346004      -3.50332343       2.05991022      -1.86256807
O        7.86111996       9.37462002       7.01791997       3.24049121       0.43435133       0.08531286
O        7.30445006      10.60439995      10.20890005       1.48688496       0.44257220      -0.05886441
O        5.86735006      11.90315527      11.95711949      -0.63203484      -0.69017916       0.13279932
96
Lattice="11.98000815 0.0 0.0 0.0 11.98000815 0.0 0.0 0.0 11.98000815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.4335368 stress="0.03006082509551996 -0.010023229475150759 -0.003675329775477398 -0.010023229475150759 0.04451772126370551 -0.0012077712499847758 -0.003675329775477398 -0.0012077712499847758 0.040215948375171805" free_energy=-2690.44650656 pbc="T T T" config_type=melt 
Hf       5.45597005       3.90347996       5.95206998       4.51323255       1.85425671      -3.98926812
Hf       2.71788001       6.56604995       8.08035005       2.82986472       2.25897933      -4.58777636
Hf       3.12495997       3.97978003      11.89382661      -2.77684145      -1.89015693      -0.26979399
Hf       7.76384998      11.08380003      11.69189111       3.16343674       4.75053210      -4.45540945
Hf       1.81709996       8.80652999       2.33919004       0.64428696       0.17659429      -2.55671180
Hf       6.23665998       6.79332999       3.52950999      -0.76579496       2.23789425       1.81019338
Hf       6.60257004       8.41736002       0.79996504      -4.34392708      -3.38904337       2.18286893
Hf       7.08549004       0.47520895       3.66585003      -2.02571286       0.50053109       3.96196671
Hf       5.10542998       2.92651005       3.00958997       0.99325908       2.61555742      -4.55457689
Hf      10.83359996       6.10217996       6.33780995      -0.76304263      -2.07195976       3.04214052
Hf       6.03202994       3.96321995       9.22037002      -2.38077139       1.94106884      -1.44100372
Hf      11.13930006      11.19030003       0.73678296      -2.09830774      -1.01033198       0.87908542
Hf      11.91834693      10.20429995       4.28038994       3.04059572       1.23201118       0.33857528
Hf       9.40993005       4.89268001       9.59901004       0.14675128       1.50995711      -0.84278639
Hf       6.47319003       9.87446996       6.38782996      -0.46181224      -0.65264119      -1.21137447
Hf       9.72173001       1.42229005       9.57382998      -2.13956980       1.44126913      -0.73598239
Hf       1.73783005       7.00865003       4.73133003       0.25970988       1.23043991       2.60213249
Hf       2.26614002       3.57470996       5.11747001      -4.40639206       3.30654701       0.85789083
Hf      11.27280000       4.82959006       0.35968201       0.68028554       1.75426453       4.16326732
Hf       9.43614003       2.41885002       1.01740998      -1.22312814      -0.23225753      -3.23868665
Hf      11.39049998       2.26337000       6.25464006       0.71414201       2.38971553      -1.32972470
Hf       9.69173003      10.54959997       6.37476001      -5.41038004       3.00196097       1.96014521
Hf       4.96927000       7.10611003      10.32980000       0.25310793       0.67172584      -1.18854116
Hf       5.47246006      10.38509996       9.72905998      -0.41323018       2.96914259      -1.73882492
Hf      11.40290001       1.96417002       3.39170000      -1.34239862      -1.48913298      -4.33113535
Hf       2.16741996       0.60258998      10.85389996      -2.11075476      -1.14191396      -0.26429530
Hf       0.43376004      11.05700004       8.21185999      -2.22318100       1.26415071      -3.38507643
Hf       2.81760004       2.89834997       8.46435999      -2.38662906       0.50016737       1.72542239
Hf       6.31608001       4.74139995       0.53310797       4.74887227       1.32662615       0.72984139
Hf       2.18333995       9.17439998      10.77650001      -1.26225024      -0.05141207      -0.08791877
Hf       9.73267004       7.47176001       3.22783002       1.01968065      -3.05596163      -2.60782656
Hf       4.45637003      11.81255220       1.19848996      -4.64670481      -2.11721610      -3.16956531
O        0.69822303       9.81737995       9.68858001       1.82329155      -0.48293089      -0.50014706
O        5.58760003       5.68739997       5.15311006       1.18418364      -1.73937897      -0.23121234
O        5.05045001       8.72221996       9.17596001      -0.01467973      -6.15682903      -0.52482298
O       11.47102013       8.11717001       3.47694003       2.69972502       2.70235834      -0.19199577
O        4.57568001       2.86646997       9.65485006      -2.73476124      -1.36868757      -0.19952797
O       10.80880002       3.97533006       6.65496006       0.71311585       2.73377569       0.35336673
O        2.13165999       2.68852995      10.74019998       1.33955480      -0.03961740      -1.48874460
O        2.28515996       4.93732998       8.66374003      -1.93402291      -5.55930401       1.04458468
O       10.77910003      10.13659997       7.75279998       1.42348575      -0.76565194       4.52259560
O        4.85199998      10.32499997       7.52324002       2.69135753       1.82432305       1.26016739
O        2.76966994       0.76835100       0.62654496       3.32468205       0.16512832       2.37990978
O        1.45288998       2.82853000       6.88881006       1.39565581      -1.01018384      -2.00294777
O        3.28047006      10.82580002      10.65920003      -0.09102534       0.40216320      -0.94124010
O        0.14710300       7.56213000       6.28028003       0.59657139      -1.43865415      -0.65629001
O        0.53148396      10.49070002       1.99418006      -1.42408729      -0.98906594       4.32620340
O        5.16287999       7.90438003       2.18475000       2.99972557      -1.06810584       0.04732562
O        0.22994703      11.05270005       6.24027004       2.12318244      -1.37763689      -0.63792464
O       11.18043210       1.28271002       7.72493999      -0.05524575      -3.84296379       6.44749741
O        3.26145994       7.56422003       6.20103995      -2.76598502      -3.18169847       0.49716048
O        5.97410002       4.87289000       2.39455001      -0.39148938      -1.02820208       0.08866812
O        8.18222996       1.31910001      11.09989997       1.11900275      -0.73762391       0.75705108
O        1.86542001       6.77887994       2.58496002       0.93904471       2.28029335       2.92922290
O        2.05716004       0.90960500       8.82045004       0.21926067       0.31663321      -0.31233924
O        8.37183000       4.08145999       0.62518499      -2.23699384      -0.73996998       0.14131643
O        1.71404003       8.92649000       4.43080997      -0.37876554       2.21866897      -1.88356864
O        3.80300998       4.03181999       6.62019994      -3.99429219      -1.99768835       1.56843811
O        4.59100005       5.69903004       8.77564002       2.26847736       1.03805654       0.94091700
O        4.73540000       5.16558005      11.47610002      -1.23173578       0.75021054      -1.12414398
O        7.95393006       6.68030999       2.45909997      -3.26305576       2.26787708       0.82370790
O        6.64144002       6.89271997      11.60880316      -0.22227445      -2.66989182      -0.26172012
O       10.44330004       6.15981003       1.92638004       0.96409877      -0.28117984      -0.58396426
O        3.86598002       4.00529002       3.80567002      -2.83531521      -0.77006811       3.22001044
O        9.72018004      11.15789998      11.15569997       0.04423941       0.01100198       2.32042091
O        2.76148999       7.37373000       9.81536995       0.83263373       1.92353834       2.48587352
O        4.42166000       2.97334003       1.03385002       0.94358016       1.26065278       0.03625432
O        3.27194005      10.20340002       1.62865994       2.04692107       0.95136263       0.84515232
O       10.26779999       5.98771002      11.19739998       0.08728961      -2.29518277      -2.38444662
O       10.10609995      10.10590000       4.44994000      -3.07294861      -1.00951003       0.16793668
O        1.29367999       8.76474995       0.40048796       0.54076587      -1.05386938      -0.93070575
O        8.88419003       0.42596105       7.36977995       1.75081681      -1.51454337       0.40682647
O        7.28932006      11.57095413       5.62079999      -0.62549927      -0.32028780      -3.64166860
O        1.28912004       5.24549006       5.76588999       1.56537185      -0.94082486      -1.91687562
O        6.25710003       2.22880001       4.36947999       0.84458807       0.79773148       2.43811179
O       10.75059995       0.94507900       1.46006996      -0.11743314      -0.76889910       0.90294204
O       11.42819616       0.36930999       4.46583005       1.69440068      -0.89108312      -0.96986409
O        6.43409004       3.46763995       7.51604998       0.83381926      -0.36811681      -1.78475275
O        9.74687006       6.51995004       4.85735995      -0.71134002      -0.45220341       0.57303756
O        6.22258994       8.53322000       4.94553006       0.56626274      -0.90466644      -1.33972449
O       10.52410004       2.74878999      10.93619998      -0.06698221       0.40631475       1.71279911
O        7.93349995       9.69302004       1.20318996       0.78785261       1.95947779      -0.58109273
O        5.14914000       8.88466001      11.47220004       0.56091057       0.85014289       1.19433625
O        0.70311003       3.25880996       3.74896002       5.10491704       0.55532764       3.50553147
O        9.27111003       3.09309003       8.77212005      -0.63064124      -0.41754359       0.51470839
O        7.43719996       4.94300000       9.90014001       1.75688738       1.15379136       2.22890940
O        5.24797998       1.02013998       2.56299995       0.63943955      -3.45496786       0.18647428
O        8.21920002       1.18000001       2.43390997       1.28401444       0.92096302      -1.48555521
O        0.52795704      11.54390003      11.69149996       4.25099899       2.80232024      -4.57688959
O        1.35343004       4.45004004       0.53891300       0.40694589       1.23040312      -0.79148604
O       11.07169999       3.35918997       1.72492003      -2.70386862      -0.28768271      -0.67170141
O        9.63127005       6.13887005       8.11526004       1.35719947      -1.11526809      -0.33675577
O       10.24099999       2.54076997       4.65760997      -2.19810575       0.50260577      -0.27900344
O        8.21323003       9.27947004       6.99521002       0.63473265       1.28451966      -0.83856978
O        7.60639002      10.72330002       9.78938998      -3.72640261      -1.59793909       1.75618350
O        5.52662000      11.73133421      11.35489995       1.24155112      -0.50308505       3.17878911
96
Lattice="11.98944048 0.0 0.0 0.0 11.98944048 0.0 0.0 0.0 11.98944048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.78962749 stress="0.05096405614084467 -0.005800658503779361 0.004556793349259188 -0.005800658503779361 0.0462365101376968 -0.006989281078392328 0.004556793349259188 -0.006989281078392328 0.05278533108776219" free_energy=-2685.78962749 pbc="T T T" config_type=melt 
Hf       5.35864997       3.33114003       5.90623997      -0.24408806      -2.44018357       0.17909795
Hf       3.06438001       6.65752001       7.90442002       0.76788493      -4.45457059      -0.84555000
Hf       3.36269000       3.66790003      11.49653444      -0.34156081      -0.36255293       2.41391629
Hf       7.68713995      11.07799998      11.52112047      -1.72591293       1.09393563      -2.13772826
Hf       1.96886000       8.98856997       2.03617998       0.47275942       3.45194299      -0.85882862
Hf       5.31716003       6.45461995       4.04762995      -2.26938471       6.25201546       1.16434340
Hf       7.36553004       8.46706996       2.06460995      -0.36271443      -1.82595991      -3.27023783
Hf       7.64107004       0.31452499       4.09651006      -1.18825118       2.58011536       1.92091910
Hf       5.41588996       2.94503005       2.93867001      -1.54976810      -1.82888572      -1.44580937
Hf      11.12530000       6.07086997       6.52981005      -2.40200067       2.35279276      -4.22402636
Hf       5.76898006       4.17109997       9.22297996      -0.85403187       0.10786652       3.89994269
Hf      10.74780000      11.18280004       0.81690496      -0.67416838      -3.31692430       0.59039411
Hf      11.95844274      10.53040003       4.45713996       3.20486016      -2.52958525      -1.98616339
Hf       9.81746006       4.47370997       8.97341004      -0.22982182       5.21912689       3.23337653
Hf       6.29162998       9.66643999       6.28880994      -1.38348392      -3.65928570       3.03130647
Hf       9.65514006       1.18556995      10.05030003      -1.89765734       0.50195537       1.98121755
Hf       1.72732001       7.38560995       4.90318995       0.49081534       3.99105008      -0.99937858
Hf       2.26866003       3.79880998       5.42431002       0.59713711       2.96100308      -2.96516108
Hf      11.34776551       4.46507002       0.59869199      -1.05666156      -1.81026972      -1.65013742
Hf       8.44380001       2.27643998       0.99287998       1.96678743       0.20357312      -0.28218632
Hf      10.69309997       2.20651001       7.16527006       1.13530291      -2.18422793      -1.81011806
Hf       9.60074001      10.70769999       6.27008999      -2.40210359       2.95624186       1.86983263
Hf       5.47007000       7.39432999      10.40720001      -0.40202702       1.37419139       0.93173630
Hf       5.74017998      10.77280002       9.36724002      -3.14312871       0.29816454      -5.75669284
Hf      11.33732750       1.62122005       2.98563996       0.69519843       2.60809003       2.19499193
Hf       1.56493994       0.41909497      10.88740001       6.29907837       1.50507055       0.38249429
Hf       0.69706895      11.73161847       8.00734002      -0.55308822       2.77484676       0.14904674
Hf       2.35788005       2.61218004       8.40744994      -0.17565858       1.83447251       2.27723236
Hf       6.37527000       5.13631994       0.45823306      -1.45178262       0.64790364       0.88751817
Hf       2.23390996       9.00833001      10.21200005       2.55788236       0.85004263       4.48101358
Hf      10.66469999       7.19402001       2.94892002       1.16421867       1.00546455       6.89894034
Hf       4.33442000      11.93738713       0.76350699      -3.13960493      -1.49971191      -1.98825002
O        0.98481204      10.39850000       9.22725000      -0.04167732      -1.41201749       1.93334387
O        5.35072998       4.63356002       4.47087003       2.80915922      -0.31727777       0.48139044
O        4.92044000       9.67460995       7.67734002       1.08589355       0.16255329      -0.65717103
O        0.59904700       8.10119000       3.31841995      -3.51848027      -1.30602067      -3.19662294
O        4.21783996       3.07847995       9.81948999      -0.09957185       0.06030444      -3.55823135
O       11.09790005       4.33257999       7.50209996      -0.67160322      -4.01166227       0.97425343
O        1.64021001       2.78677003      10.18599999       1.60677532      -1.18122217       0.13409767
O        1.84342995       5.06722000       8.03547000       1.08539680       1.79454116      -0.23294364
O       10.18590000       0.43064895       8.14458997      -0.73594245      -0.95408168      -1.86301700
O        5.21719004       0.40016700       8.34216996       1.95994897      -1.93929219       2.04271570
O        3.29249003       1.33966003      11.86122948      -2.82223963       1.81696642      -0.70669415
O        1.10695998       3.06020997       6.61737996      -1.40684774      -4.46841332       2.62061794
O        3.06243005      11.09179994      11.09919995      -3.52299477      -0.99429328      -2.34372872
O       11.64556151       7.70837001       5.56224002       1.50202040       1.08841241       2.44108756
O        0.06268955       9.70690003       0.89341798       0.05704757      -0.61376687       0.75591973
O        5.88978998       9.09391004       2.81861003      -0.34016503       0.60600645       1.05140610
O       11.53471050      11.28570001       6.39299003       0.47791022      -2.21056966      -1.48816136
O       11.97670002       1.56256999       8.95706999       0.92692812      -0.86296544      -1.83064129
O        3.21163001       7.57078998       6.13633999      -0.48326645      -0.76423193       3.41456853
O        5.92634002       6.23586997       2.29221005       1.81793345      -0.13888899      -0.30765220
O        7.92660001       1.28120995      11.20990001      -1.02193822      -2.12999612      -0.07130901
O        3.18276003       7.25386998       3.66365997       2.32977339      -0.67512509      -2.08537111
O        2.49107003       0.47083000       8.49897997      -2.52394626       2.04959518      -0.59639353
O        7.66140006       4.05393999       1.27812003      -0.16296165      -1.42063458       1.46470645
O        1.84519995       9.70009998       4.25547997      -2.58817175       2.62097045       1.29533641
O        3.63058002       4.09022999       6.87445994       1.36171938      -2.52947934      -1.14320369
O        4.92855001       6.08895005       8.95608998       0.14713450       1.42966314      -1.32919754
O        4.97074997       5.15400005      11.12089999      -1.77571813       1.37140860      -0.46565310
O        9.23843998       8.45344000       2.75193004      -0.64008095      -1.10223018      -0.43516679
O        6.52714995       7.18246999       0.08317399       0.33959631       0.16205583      -1.28671782
O       10.94169994       5.88678998       1.71920004       0.42838878      -0.95050265      -2.52299730
O        3.77249004       3.11754994       4.25498996      -0.76208128      -1.79458047       0.04661965
O        9.51269999      11.26200000      10.96300002       4.07396433       1.18992607      -0.61692222
O        2.00084998       7.32770995       9.27184005      -0.73367211       3.27356344       1.44200828
O        4.64885999       3.66879001       1.29489998       0.71955370       2.67969512      -0.22581967
O        2.78387998      10.95250003       1.52664003       0.69467989      -1.42555189       1.86313505
O       10.39859999       4.90040001      10.94210003       1.15266664       0.81244266      -1.25252564
O        9.94763997       9.85828998       4.60118002       0.83289051       2.25315538       2.44296059
O        2.67808000       8.28661005       0.45986194      -0.80135392       0.02683092      -2.92147278
O        8.74680003       0.92870805       5.52133001       0.55019122      -3.86338654       1.12374024
O        6.41886001      11.00330001       4.92678001       0.83904101      -0.33839626       0.01583689
O        1.38326995       5.58361000       5.10383995      -0.73304410      -4.45278387       0.85227993
O        6.01421003       1.70239996       4.86674996       0.17035054       1.83748870      -0.79037777
O        9.31217001       0.41856096       1.67291996       1.69575164      -0.54696062      -0.50946570
O       11.74300005      11.53667053       2.79976994      -0.60849113       1.09976028       0.87159861
O        6.36894005       3.76548005       7.48249998       0.99809826      -0.01500706      -1.15941244
O       10.23600004       5.91284999       4.58281004       0.86579830       0.59997493       0.32590887
O        6.33150998       7.48318997       5.54188003      -1.01830872       1.16133805      -1.55635286
O        9.68863004       2.67542998      11.29740002       3.01206629      -0.95724585      -0.23822087
O        7.95136995       9.91963995       0.83763998       0.63311203      -2.69705724       5.25313521
O        4.22852999       8.98610998      10.04180000       0.37425711      -2.02255885       0.39297055
O        0.97935697       2.59210996       2.89781995      -2.59464472      -1.09074786       0.02901663
O        9.15927994       2.73428002       8.50517995       1.06620957      -0.70503592      -0.77173796
O        7.15345003       4.06627005      10.67679997      -0.36802896       1.38961477      -1.96043335
O        5.11889005       1.46011003       1.63170998       2.19493781      -1.10742816       3.08587389
O        7.98029004       1.83053003       3.03451995      -2.16321557       2.18378142      -1.93419527
O        0.00898285       0.29410601       0.04327229       1.04430659       2.31118882      -1.32229012
O        2.10044003       4.99729003      11.74917449      -1.55372457      -0.94491410       0.75794487
O       10.09950002       3.32049005       1.81600998       2.63208646      -1.69845282      -0.63564212
O        9.69053001       6.41079998       7.85829005       0.93439370      -2.47144457       0.47529413
O       11.08630003       1.50100997       5.04679000       0.79656472       1.16266345      -0.44588348
O        7.56889996       9.95855995       7.91512995       0.88275490       1.07250475      -4.12697105
O        7.15316995       9.54753999      10.42709997      -0.90038546      -0.32150296      -1.42049005
O        5.70927996      11.35510005      11.26330002      -1.41177064       1.56161239       2.15426740
96
Lattice="11.9919337 0.0 0.0 0.0 11.9919337 0.0 0.0 0.0 11.9919337" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.8884467 stress="0.07075284461671756 0.009816673377836873 -0.013528956463724229 0.009816673377836873 0.0778365541170678 0.001249250640669441 -0.013528956463724229 0.001249250640669441 0.049288783305656385" free_energy=-2683.8884467 pbc="T T T" config_type=melt 
Hf       5.30202003       2.99743000       5.88288999       2.15016381       3.89109770       3.03012623
Hf       3.12016000       6.69424995       8.09541999      -3.31383211      -1.89868310      -1.80320584
Hf       3.26921003       3.78882003      11.45449996      -2.90477982       0.67557116       4.40862600
Hf       7.70732995      10.97170003      11.51070004      -5.16502609      -4.94535582       2.00323687
Hf       1.97240004       9.25051002       2.04904001       2.07366555       0.05394446      -0.28418784
Hf       5.05260004       6.57797005       3.98511995      -0.36673061      -1.89257315      -3.53213036
Hf       7.50073999       8.56351001       2.44129999       2.12075304       2.29603261      -2.74664853
Hf       7.71320996       0.29091999       4.07756997      -5.49878020      -2.79984575      -6.61205805
Hf       5.49561997       2.51436001       2.86458995      -1.94457316      -1.18876325      -1.39541086
Hf      11.05519999       6.38627000       6.42122001       1.22286749      -0.53507855       2.95492280
Hf       5.89236002       4.35068998       9.33814000       1.50086347       0.85044259      -5.19470974
Hf      10.63240002      11.03249998       0.84030801       4.40306555       0.95190285       1.38716545
Hf       0.08317485      10.55430004       4.31652004       0.73654430      -1.41837922       0.28494277
Hf       9.70523995       4.55151997       9.07015997       1.27872881       1.13748250       0.45041809
Hf       6.18079996       9.40036998       6.26410997      -0.22506702      -0.66025444      -3.81227976
Hf       9.53727001       0.79864504      10.24739995       4.79926770       5.46205650      -3.22578525
Hf       1.98293003       7.43386002       4.75902995      -2.21107793       2.58108768      -0.21115257
Hf       2.31969999       3.46989000       5.22238999      -4.47358878       0.60341053      -2.64837270
Hf      11.07320000       4.30548003       0.00551041       5.72285456       1.51503021       4.17024630
Hf       8.40140005       2.61020998       1.31205006       5.80338012      -2.51817295      -3.24790976
Hf      10.63640005       2.05551997       6.91974999       1.65596595       3.89726971       3.39870904
Hf       9.40809998      10.96159995       6.25580003      -0.02643000      -2.74574224       1.86171114
Hf       5.62340997       7.36463994      10.31729997      -2.25522069      -0.01457552      -2.78301585
Hf       5.70204000      10.94199997       9.08643003      -2.51730663       4.04317488      -0.93132972
Hf      11.09680001       1.73555995       3.31795999       4.62664135       1.77324099      -3.55876043
Hf       1.70616004       0.50037603      10.94669997      -4.39599846       0.34691523       0.21411382
Hf       0.66370604      11.75565471       7.80064003       3.93730570       1.49726187       5.33044336
Hf       2.21276995       2.69590997       8.53651005       1.30442414       0.22764444      -9.03392545
Hf       6.52138995       5.43402004       0.60487805      -0.87270524       0.54576924       1.66572839
Hf       2.16660005       9.01481996      10.38689996      -0.40194197       1.20615926       0.18647222
Hf      10.85819998       6.99317996       3.20003000       1.37190224       1.15856588      -4.81953959
Hf       4.22792999      11.92587182       0.78544995      -0.61213804      -2.28024157       1.92661941
O        1.03220006      10.61950006       9.57523000       0.58024259       1.08669246      -1.56960761
O        5.84405004       4.70699995       4.87563999      -2.48658672      -0.33028591      -1.17543531
O        4.79746002      10.13059995       7.35045001       1.93225649       0.19485328       1.64214291
O        0.47171698       8.22380995       3.09034002      -1.49887447      -1.70434648       1.24386408
O        4.29244995       3.50707998       9.18143001      -2.97135301      -2.65551468       1.59106010
O       10.45009996       4.14379998       7.11475994       0.96327864      -2.51761959      -1.03314285
O        2.05962001       2.90315001      10.26050006      -1.80840438      -1.04825901       3.71281731
O        2.04385002       4.95129003       7.95563001       1.51194109       1.06173869       0.57494594
O        9.69090995      11.85760270       8.32881995       1.00104211       0.21761394      -2.85523528
O        6.33533006       0.68287599       8.55691996      -0.50142081      -3.28507049       1.25902572
O        3.11939995       1.75047000       0.12291096       1.27409946      -2.59788183      -0.12222889
O        0.88825200       2.06494994       6.71386996      -1.80468855       1.66772960       1.07220601
O        2.63480004      10.87599997      11.50490002       1.01132440       2.87770491      -0.85184452
O        0.37409401       7.85917997       6.17922003      -0.64887218      -2.31034710      -1.39507233
O        0.15294404       9.74000996       1.12137999      -2.12056118       2.42109316       0.07943038
O        6.10759005       9.66354999       2.59751999      -0.43205600       1.04231709       0.39568183
O       11.94215434      10.55880001       6.45848998      -2.04244472       1.56016613      -1.92351287
O        0.12063597       1.23717003       9.40183995       1.02077254      -1.31420146      -2.67276211
O        3.31737994       7.48032996       6.11609005       0.70115284      -1.59951697       2.68151536
O        6.58406999       6.92252996       2.43418002      -3.55107540      -4.94870509      -0.62908422
O        8.09626002       0.97889303      11.58559998       0.22053687       2.06379104       0.14459563
O        3.25193996       7.83744999       3.17167999       1.17919987      -3.02397994       1.04825329
O        2.56454002       0.63011004       7.78611995      -1.75052726      -0.02591038       2.25372614
O        7.56458001       4.34562998       1.71574004       1.68689512      -0.72553624      -0.99707781
O        1.84695002       9.61865003       4.25178003      -1.05649684       1.89437779       0.60574558
O        3.50345003       3.28051003       6.76543995       0.30483594      -0.99559973      -1.90594868
O        5.45965999       6.30418005       8.42950003      -0.40931522       0.90590368       2.49870293
O        4.33579000       5.51363005      10.65269997       2.89681033       1.78490026       1.57190708
O        9.32445996       8.04816997       3.13480000      -0.33769512       0.95142344      -1.25041946
O        7.07638000       7.10287006      11.49775571      -1.65155034      -1.52320347       1.02889462
O       11.23959995       6.11427999       1.43299003      -1.97129961      -1.92975983       0.53808619
O        3.74375003       2.85507999       3.95223004       0.74441805       0.50907392       1.27638526
O        9.57607999      10.92519999      11.04690001       2.83433602       0.82745922      -0.16668546
O        1.54828995       7.67103996       8.80435996       3.87229491       0.25530400       1.43807152
O        4.95178002       4.19657996       1.33782996       1.20988085      -0.36672160      -0.98717103
O        3.54421996      10.63199997       2.14036997      -1.72767874       0.83927128      -1.98027237
O       11.15640004       5.21082005      10.36929999      -2.09601361      -0.82549101      -1.90154402
O       10.12019995      10.33889996       4.09572995      -0.94073003       1.18770547       3.72838644
O        2.41233995       8.62542004       0.21459805      -0.78826914      -2.08815388       0.30325539
O        8.49301998       0.57644206       5.61457995       3.19320064       1.43860601       4.43845496
O        6.92660003      10.49210003       4.79818997       0.37351248       2.88253803      -0.45060751
O        1.59948999       5.45292005       4.93590006       0.95039301      -1.81528869       0.08324926
O        6.08238000       1.72656995       4.63081999       0.90561733      -1.54667111       0.06850755
O        9.22347001       0.34263905       1.99253006       0.43143315      -0.40467269       0.66967035
O       11.91337958       0.00664857       2.94488002       0.38789713      -0.76279265       0.04404815
O        6.38632995       3.57572997       7.45756999      -0.94838406       0.28158694       0.51686695
O       10.02960005       6.57821996       4.86952003       0.12822621      -2.20144154       2.63463947
O        5.75931000       7.64863999       5.12344994       2.52721499       3.46675641       3.21221567
O       10.62999996       2.65429005      11.24629997      -3.09527416      -1.41851642      -1.70690850
O        8.03891004       9.36520999       0.56709195       0.33031137       1.51246108       1.17309908
O        4.16454003       8.68383995      10.21970002       0.60327013      -0.57346156      -1.33667549
O        0.70182300       2.88948005       3.32741995      -0.89892834      -1.43082865       2.65722258
O        9.42273002       2.55116002       8.86762005       0.56136336      -1.18308573      -0.84578120
O        7.64018999       4.52372998      10.42759998      -0.75046890      -0.00727967       0.77162128
O        5.65096995       0.56015498       2.03895995      -1.54336192       3.86006661       0.76110095
O        7.47436997       2.00774998       2.74575996       0.11769796       0.18954771       2.25506100
O       11.91491886       0.45780898      11.94243519      -0.27872093      -2.31723591       0.37977443
O        1.61998996       4.19603001       0.48482800       1.39385784       0.13109971      -2.58754771
O       10.60980002       2.78214001       1.61567994      -4.82415401       0.97552856       1.52910680
O       10.13040005       6.29132002       8.19524996      -0.84225361       0.43222085      -1.27912687
O       11.11149996       1.37004005       5.19688998      -2.62116454      -0.69525382       1.76511216
O        7.95126999       9.71691002       6.83197000       2.85204601       0.55680274       1.50351813
O        7.04820003       9.90808003       9.82531998       1.45887291      -0.77652984       0.74614777
O        5.66210998      11.33949996      11.57889996      -0.28480587       0.05643423      -1.70748374
96
Lattice="12.00156091 0.0 0.0 0.0 12.00156091 0.0 0.0 0.0 12.00156091" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.82512618 stress="0.055942177832582686 0.008278150122660935 -0.0020288510378942614 0.008278150122660935 0.03536550626466363 0.004945295510580952 -0.0020288510378942614 0.004945295510580952 0.04774734301253387" free_energy=-2688.82513039 pbc="T T T" config_type=melt 
Hf       4.78510995       3.16748004       5.74191999       1.31363675       1.82193581      -0.30001457
Hf       2.78072002       6.55311005       7.78908000       0.12839914      -0.17325405      -0.48268007
Hf       3.37137996       3.51108005      11.60090488      -2.78611114      -0.74991080      -0.42758955
Hf       7.90520998      10.26199994      11.33430005      -3.13986025      -0.85983227       4.05585785
Hf       1.95934003       8.45705003       2.08933002      -1.09601750       7.78905176      -9.52254190
Hf       4.88487004       6.56599001       4.15442996      -1.01137577       0.23262390       0.11101674
Hf       7.34587004       8.55107998       2.32635004      -1.83619322       1.03123118       0.21372907
Hf       7.83758995       0.98702205       4.12084995       2.18901879      -0.77795531      -2.83116340
Hf       4.84103998       2.57212005       2.42458006       1.71275988      -6.62129091       2.00816591
Hf      11.36960000       5.78080997       6.63742006      -5.03212310      -1.50424407       2.37767828
Hf       5.62600003       4.54748000       9.19499001       2.04380151       1.52355680       4.03865285
Hf      10.45740000      11.31759999       1.07768004       4.57865823      -3.06711498       1.42944339
Hf       0.13662901      10.14480002       4.66543002       2.45054299       4.64472859      -4.33611270
Hf       9.65474005       4.86621998       9.51582006      -2.39931042      -0.05448398      -1.20763402
Hf       6.84806005       9.45459998       5.63763999       3.33857984      -0.81469290       0.91521447
Hf       9.81485995       1.37571996      10.15550001      -0.03512582       2.05162927      -0.22963639
Hf       1.69717997       7.16841004       4.77188999       3.25109620       1.04450838       1.46539838
Hf       1.71788003       3.53946002       4.19916002      -0.44566489      -0.49976072       2.95755258
Hf      11.90990835       4.57957998       0.35460304      -0.08888560      -0.89203609      -1.52558400
Hf       8.73207000       2.54583003       0.79108505      -7.08987341       0.53678328       2.31857574
Hf      11.12730000       2.32875996       6.57508995       0.93052195       1.24470799       0.82356353
Hf       9.36885002      11.30829999       6.92993002      -5.65676739      -6.30143802      -5.96559431
Hf       5.56928005       7.88718004      10.60610006       4.01830093      -3.23375859      -1.27868930
Hf       5.91816999      11.33470006       9.42907001      -2.09797765      -0.02814135      -4.97382302
Hf      10.92909999       1.39675006       3.58005998       2.18908582      -1.06044819      -0.22786618
Hf       1.30259997       0.84921401      11.23449999       0.78326730      -0.48046645       0.95455981
Hf       1.16169001       0.02596886       8.06601998       2.43070926      -5.02497507      -1.25913092
Hf       2.39113003       2.77436003       8.31197001       0.99112998       1.31414927       3.60807911
Hf       6.05814996       5.33366997       0.56309296       0.56902937       4.23925183       0.12278536
Hf       2.48564004       9.44514995      10.32310001      -2.84224985      -1.26698226      -1.19319456
Hf      10.62440004       6.67340002       3.16301006      -2.28421730       1.05728068       0.07045005
Hf       4.35898997      11.07539997       0.46945402      -0.85373011       0.01448926       4.20415140
O        1.01316001      10.21839995       9.02869998       1.81250394       0.33512754       1.46402420
O        4.83764006       4.47157997       4.11693000       0.61576688      -2.04785282       2.73664947
O        5.50585997       9.53450001       6.72412005      -2.82828048       1.08721274       2.11036819
O        0.55881104       7.90415001       3.29726996      -3.95479946      -3.30066640       0.75209825
O        3.98037996       3.02764997       9.73601005       2.42222852       2.01259277       0.09049136
O       11.47700005       4.08297999       7.41620002      -0.82937373      -0.12470519      -0.52662171
O        1.53869996       2.62511006      10.19649999      -0.85738067       0.94512408       0.83168395
O        2.15073996       4.75563999       8.47705004       1.70512024       2.46001897      -0.54422772
O       10.40589998       0.59604900       7.61022002       3.07908558       3.98172774       3.84810521
O        6.36123005       0.72200502       8.27715996       0.47406641      -1.55500831       1.47962955
O        2.51755999       1.87500002       0.39279897       1.65098602       0.49324129      -0.36514383
O        0.76968302       2.07131999       7.55280995      -0.48252766      -2.69889318      -0.64819693
O        2.48204005      11.02919997      11.51800002       0.92189277       3.02556970      -1.35290581
O        1.04711999       6.59470998       6.61504002       2.56156702       1.46360990       1.62148677
O       12.00104592       9.95713005       2.38366998      -1.47839158       1.42111701       0.77019820
O        6.27519002       9.59301002       0.65460606       1.09218344      -0.17589743      -1.01941452
O        2.09181002      11.16289999       6.54869000      -2.92316001       2.30356298       1.47669234
O       11.72791188       0.39206003       9.97096005      -1.42296837       1.80947971       0.74052239
O        3.62942000       6.83955995       5.89844999      -1.55047431      -0.78157173       0.02524683
O        5.68387996       6.69319995       2.44418005       0.89545676      -0.71215933      -4.10533878
O        7.78505996       1.80744995      11.04789996       5.27547239       0.40160790       1.03390176
O        3.06239005       7.57415005       3.16185995       3.79201439      -3.17018233       4.34291165
O        2.82200995       0.82012798       8.97917002      -1.75794426      -0.93800264      -1.04656011
O        7.26017997       4.04744001       0.75093599       6.10881569      -1.39542747       0.36340535
O        1.24112006       8.97262005       5.41980997       1.50148506      -2.34607642       1.44685545
O        2.67874996       3.32531005       6.18803997       3.14494565      -0.66943207      -2.58493264
O        5.65691005       6.55560998       9.20673006      -1.37692622      -0.71860274      -1.09030991
O        4.49098997       5.28860999      11.20800006       1.20883025      -0.15732785       0.05813983
O        8.61829005       7.08597995       2.54199997       3.16531190       0.04562214       1.85075322
O        7.17973999       6.81464002      11.59017189      -3.66257579       1.62528056       0.71065766
O       11.00860001       5.34762995       1.95423001       1.16611921      -0.76984683      -1.87403918
O        3.01666998       3.07542999       2.88596999       0.23671943      -0.77795183       0.27838451
O        9.30118006      11.82260696      11.52640003      -0.80972580      -2.48187659      -0.92115933
O        3.15499001       7.98176998       9.01337003      -0.61251707      -1.19850490      -0.38247988
O        5.19359003       3.45143001       0.94291896      -3.78498591       1.41633328      -3.57126976
O        2.98035998      10.20380006       1.69953000       1.21427609      -2.30254379       0.85746205
O       11.19740004       5.38376005      10.66999997      -0.10323031      -0.65544492       1.28298067
O       10.78400004      10.41759994       5.83764000      -2.26801709       0.69989485       1.27395068
O        2.05187002       8.29554995      11.81591392      -0.42153428      -0.20638570       1.57278012
O        7.77798000      11.78308690       5.65685004       1.57807680      -1.09374208       0.25262216
O        6.84993001       9.99981000       3.72839003       1.20988222      -0.74653884      -3.14913248
O        1.29137996       5.40284001       4.17140005       0.32883534      -1.53788130      -0.70862572
O        6.49631002       1.88821002       4.85910005      -5.22518376       3.78345460       1.76891711
O        9.63570005       0.25823003       2.39097005      -1.02008903      -0.60820547       2.02246014
O        0.61256699       0.82890797       4.26006998       0.82809266      -1.24805791       0.18521436
O        5.48222001       4.07581002       7.32414001      -1.04986232      -1.08091978      -2.77253843
O       10.66649995       5.74902995       4.86906999      -0.60996571       1.54821229      -1.59485429
O        6.29433996       7.59753005       4.68251004       1.47980161       0.96148545       1.34214833
O       10.42199995       2.92367001      11.87361995       1.65470733       0.04892187      -1.20332272
O        8.80265994       9.44857003       1.27917005       0.46960119       2.23552487      -2.93985463
O        4.56663005       9.46565005      10.71380003      -2.01821479       3.27628989      -0.29839962
O       11.91670699       3.16717004       4.86081003      -1.00738471      -0.85523891       0.00676984
O        9.53189999       2.94470995       9.00844999       1.21913785      -0.02943717       0.18564175
O        7.47288003       4.71486997      10.07550001      -0.23608532      -0.74058789      -2.38384494
O        4.70425003       0.50374896       1.81429000      -0.32883287       1.44754512      -0.81632465
O        7.19905998       1.88684004       2.12056000       0.30553437      -0.93470465       2.07046526
O        0.02853659       0.49973299       0.89317801      -1.31383403      -0.20275593      -1.25668200
O        1.85553001       4.57526001       0.77949106      -1.80884690      -0.21737566      -2.03371132
O        9.78130995       2.58877005       2.78506998      -1.87088519       3.64302485      -2.57748663
O        9.76514996       6.00546994       7.90251995       1.16365860      -0.49072161       0.95229592
O        9.97857996       1.33024005       5.24944002      -2.90014132      -0.60862906      -0.39197354
O        8.41807005       9.47729001       7.01191004       0.58255181       1.82181060      -0.33392993
O        7.05363995       9.50501001       9.45731005       0.42890461       1.81774826       4.44378490
O        6.11382004      11.83170594      11.23480003       0.99745241      -1.66712620       0.32996192
96
Lattice="12.01336174 0.0 0.0 0.0 12.01336174 0.0 0.0 0.0 12.01336174" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.97446969 stress="0.06471300100374053 -0.0012554806716600418 -0.008347077086496455 -0.0012554806716600418 0.052531121080755194 0.01263459345692632 -0.008347077086496455 0.01263459345692632 0.042013140658855384" free_energy=-2688.97446969 pbc="T T T" config_type=melt 
Hf       5.85593000       3.13679999       6.46919998      -0.69830526      -3.86137070       0.29453619
Hf       2.65742001       6.59793000       7.47112000       2.36670782       2.19251529      -0.75161037
Hf       2.78690999       4.15626997      11.09710000      -1.76051838       2.14471198       1.19604518
Hf       8.36787997      11.29110005      11.44990000       0.23135325       2.44721219      -1.81681023
Hf       1.69617003       8.63186002       1.32709000      -1.02333157       0.71150565       2.33548077
Hf       5.79276999       7.03321002       5.07514005      -3.15004282       0.00461557      -3.97365571
Hf       6.86708997       8.61918004       2.00389998       0.12921832       2.20227596       2.89724372
Hf       8.20072005       1.20566999       3.76382996      -2.25186100      -1.53509516       3.61722679
Hf       4.85895000       2.02222996       2.03002003      -1.95747943       2.00224412       1.04616532
Hf      10.47639999       6.24883000       6.18561004       2.75166938      -1.75019217       1.01318010
Hf       5.20210999       4.82475000       9.12357004       1.73347519      -3.31690805       0.86439620
Hf      10.44750005      10.54899998       1.80941002      -0.81049364      -0.54883219      -2.71514055
Hf       0.45186206       9.94408000       5.06302998      -3.03839133       5.14734253       0.91076240
Hf       9.22115998       4.80659997       9.26365004       2.51597935       2.50805220      -1.55424507
Hf       6.29361004      10.31490004       5.69224999      -3.29191130      -6.27160118       2.51541754
Hf      10.44419998       1.61721005      10.94200005      -5.22286102      -0.09624006      -0.73793149
Hf       1.91492001       6.57356006       4.42162999      -0.03795569      -1.38233973       3.45605533
Hf       2.51617002       2.91395994       5.38001995      -2.20799596      -1.09267980      -5.64434731
Hf      11.07440003       4.86285999       0.24630299       3.85539527       1.95875166      -2.49762867
Hf       8.40185003       2.62520005       1.24430004      -0.20425237       0.27362941      -1.32980884
Hf      10.98120001       2.23047006       6.43855005       2.01303511       1.31502179       0.67074073
Hf       9.54876003      11.03400005       5.90447996      -2.84725414      -0.68112534      -0.38386827
Hf       5.96641004       7.51214995      10.52300006       1.60480906      -1.26783329       0.05873192
Hf       6.28967002      10.28890000       8.84640004      -3.21163343       4.67470354      -3.63504172
Hf      11.61490004       1.22414006       3.41030003      -2.21554381       2.41700217      -3.04543081
Hf       1.06208005       0.47051701       0.15152802       4.70373906      -1.09396088       5.90215488
Hf       0.38495905      11.80229370       8.37231002       3.44923830      -0.81928203       0.08518501
Hf       2.76184003       2.61519004       8.38885001       0.91054656      -5.91888086       0.93846577
Hf       5.85018004       5.63440000       1.28280995      -1.20114469      -2.57658208       0.96268982
Hf       2.50292998       9.41442001       9.95238003      -1.50468949       2.99960392       0.98471465
Hf      10.14660005       7.35674006       3.19447999      -0.17099552      -0.80448243       1.09274185
Hf       4.71957001      11.17419995      11.63973670      -3.13637732      -0.06071939       1.62797361
O        0.70015902      10.35739995       9.58615006       0.64934436       0.01728690      -1.57404030
O        5.30029003       4.49448995       5.52644001       0.31467170       4.49244272      -2.91273417
O        5.01677998      10.11000003       7.30643002       1.31044914       0.48594981      -0.68752472
O       11.37460000       7.47602998       4.82961998       0.97190678       0.90670237      -2.24853637
O        4.18234005       3.12328004      10.16190003      -0.48349599       1.69154868      -0.65005506
O       10.45279998       4.18356997       7.18448996       0.21515388      -3.68058675      -1.86546072
O        1.67810001       3.86529001       9.53040001       1.61428483       1.12780177       2.22545566
O        4.02166998       3.92757004       7.60019997       0.42402420       2.98473916       1.78574608
O       10.50059995       0.25475102       7.36199002       1.41903215       0.79842204      -0.58881370
O        7.57704998      10.51999996       7.29688997       1.17262684       1.27872999      -1.63115684
O        0.40365905       1.88669005       1.58349995      -0.21457329      -1.78617685      -0.00324206
O        0.98342701       2.40128000       7.55019002      -2.22589772      -0.97280380      -2.77375534
O        2.43976000      11.31450004      11.51659998       3.79683657      -2.01397315      -1.34061661
O        1.16137000       5.79614995       6.50273997       0.15697758       1.74338664       0.39491001
O       11.84899168       9.18557004       2.01269003      -1.59299321      -2.60237319       2.24979616
O        5.80023005      10.06039998       0.82070999       0.61832817      -0.15772982       0.13872732
O        1.07328996      11.09820006       6.67899004      -1.98974023      -1.83554775       0.33243868
O        0.20630798       0.75649004      10.64179995      -3.06808176       2.72980279      -5.71976471
O        3.75185997       7.08536999       5.63585002      -1.46035957      -1.52579985       0.67690437
O        6.63528002       6.87356998       2.90572995      -1.86713116      -1.94618066       0.55747804
O        8.45782004       1.43579002      11.54040001      -0.90658999      -0.45274607       0.52497402
O        2.01910997       7.27239004       2.79315994      -0.14142078      -1.42304143      -3.02498997
O        2.90771996       0.49869303       8.59923005      -2.42272499       2.43057215       1.01980399
O        7.17981003       4.46074994       1.00750995       4.26215808      -1.49632879       0.19455239
O        1.58502997       8.68114003       4.88832002       3.55880930      -3.24059321       0.26436001
O        3.76040003       2.01323003       6.51320000       1.58083477      -0.43814380      -0.93884149
O        4.40072002       6.39560000       8.53259001      -0.01809058       1.32770746      -0.50631067
O        4.55066996       6.01786002      11.08910006       0.51382801      -1.04524627       0.10974286
O        8.62368997       8.76878003       3.14564003       1.05994005      -2.18906525      -2.32546252
O        6.52616002       7.24510998       0.50522505       0.40496429       3.15219960      -3.36850800
O       10.69739995       6.22207997       1.37571000      -1.78247426       3.42827250       5.16719820
O        3.44563998       2.14231000       3.41845999       1.45437246       0.62228925       1.14661627
O        9.74710003      11.57598179      10.11279998      -0.78735066       1.26707233       2.44292877
O        2.56296003       8.33757002       8.42283005      -1.00414097      -2.83349293      -1.99512030
O        4.96154999       3.83379999       1.03600997      -3.03201660      -1.23673178       1.30740405
O        2.87554001       9.52317998       2.31759000       0.48380700       1.48285201      -1.16894944
O       10.56840000       5.73317002      10.58230006      -2.82328417      -2.76987670      -1.67619195
O       10.31180000      10.94150005       3.65078999      -0.21403624       0.58565054       2.47022309
O        2.22201998       8.34044001      11.49240003       0.66656145      -0.38386471      -1.44684134
O        7.45159000      11.19109771       4.61027005       4.12165068       3.72314515      -1.61503445
O        5.54302001       9.04330000       3.98309003       2.09604977      -0.93168211       0.90410249
O        1.95293005       4.43189000       4.30488006       1.39607789       2.91800932       0.74392909
O        7.12023000       2.17098001       5.07007005      -0.50627445      -0.16550835       0.42393585
O        9.56364002       0.48839806       1.37953001       0.74989976      -1.58819123       0.14163807
O        0.41190297       0.02783832       4.41663003       2.73788528      -5.29361290       0.41257228
O        6.66221999       3.77653998       8.14298996       0.09807593       1.00781360       0.28070530
O        9.53294997       5.83739999       4.66592999      -1.59819979       0.87784681      -3.22718668
O        6.83513996       7.89677995       6.15433998       1.10016707       1.90252632       1.74236596
O        9.96351005       3.32977002       0.35701405       0.99376140      -1.97724980      -1.20151084
O        8.89603000       9.77794001       0.45973706       0.38078092       0.28860243       1.77386366
O        4.63559998       9.67496004      10.04510000      -1.52225582      -1.20437967       1.64322154
O        0.41381694       2.34581995       4.72152999      -0.89287406       2.28695326       3.33564184
O        9.62182998       2.74198002       9.58197998       1.42687080       1.68029544       0.03849433
O        7.14873002       5.97104996       9.84838997      -1.49293922       0.58635216       0.08150630
O        3.88494003       0.98400701       0.83441099       1.59602726      -1.12044935      -1.10780654
O        7.03745998       1.50352003       2.14766003      -2.88948795      -0.12392623       0.08574808
O        0.07982975      10.99830175       0.64598201      -1.93440607       0.50194504       1.01878871
O        1.02382998       4.91222001       0.02965558       1.80453889      -1.65669259      -0.44832855
O        9.32712997       2.53404002       3.08323998       0.47444738       1.66670930      -2.69789314
O        9.75342999       6.25194999       7.87994995      -2.68678179       0.40905941       3.50376395
O        9.86072001       1.15311995       4.97355999       1.41740421       0.08108508       1.81692891
O        9.63660005       9.17100996       5.83763004       2.05868703       1.93892687       0.50140119
O        7.18043004       9.14380006       9.88005996       1.46856514      -5.13837198       3.22435491
O        6.09520998      11.64493776      10.43890004       2.66569177       0.88660542      -0.32193469
96
Lattice="12.02414905 0.0 0.0 0.0 12.02414905 0.0 0.0 0.0 12.02414905" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.54984535 stress="0.0437201863893282 0.008916629561643895 0.009716598830550106 0.008916629561643895 0.0459041593387355 -0.01613371715353893 0.009716598830550106 -0.01613371715353893 0.025790114113241714" free_energy=-2678.55183497 pbc="T T T" config_type=melt 
Hf       5.81730002       3.68925999       6.65140995       2.74453338      -0.09998822      -5.04679603
Hf       2.85510004       6.11684995       7.18309005      -0.56025051       0.91263774       3.11968863
Hf       2.94569996       5.06369995      10.67319995      -2.26704162      -5.32474135       1.00491075
Hf       7.99025999       0.10091399       0.09125295       0.43042187       0.09504694      -0.92113311
Hf       0.77545000       8.05219999       0.95564005       3.71461784       2.39611183       1.45482132
Hf       5.89919999       7.19343995       5.29035997      -1.36171989      -2.76993219      -0.30928593
Hf       6.33739004       8.40733997       2.02261999      -0.57114341       1.35720414      -2.87998044
Hf       8.43215997       1.20474999       4.72274005     -11.82339766      -0.90785186       6.94815820
Hf       5.13854006       1.78805000       2.30320002      -1.89467251      -1.22138585       0.37623560
Hf      10.57179994       6.46824994       5.91852003       2.37720436       1.32025898      -0.88485288
Hf       6.06650003       5.27876003       9.20610996       3.12452257      -1.72181186       0.95927984
Hf       9.69372996       9.42307996       1.21856995       1.55301300       0.52531118      -0.79110098
Hf       0.29612702       9.92224002       5.56124000       0.19888282       1.83723669      -6.20624326
Hf       9.32947003       5.19696997       9.21342004       1.97394327      -0.81095576      -0.72082154
Hf       6.31278996      10.25859996       5.28522001       2.76703901       1.60101957      -1.62844095
Hf      10.94700005       1.98524003       9.92683998      -1.56555147       3.45998966       3.87995251
Hf       1.78757000       6.68808998       4.29912002      -4.24910273       3.69782145      -1.97648261
Hf       2.00515996       2.95038000       4.73227003       5.32279968       0.81901446       0.75528829
Hf      11.21179995       4.74614001       0.34330400      -1.40898325       1.83205813      -0.55423796
Hf       8.62087996       3.19167004       1.99732996       5.10927017      -2.06630699      -4.04336188
Hf      11.55598809       3.02985001       6.78737999      -0.90063076       0.60203986       2.44359543
Hf       9.72988995      11.68135511       7.18366997      -2.02582239      -0.27329648      -0.72344228
Hf       5.94344994       8.08611999      10.58490001       1.67746858       4.39144064       0.08370597
Hf       6.53396997      10.81139999       8.78293999       0.35306501      -1.54760693      -0.48731336
Hf      11.60618302       0.91911201       2.78962001      -6.09465778      -8.88838404      -3.94523609
Hf      11.61160002      11.33849997       0.03961669       3.60039431      -2.05095793      -1.54223419
Hf       0.68185306      11.35300001       8.84052004       7.85868556       1.18284865       0.53562945
Hf       2.87789001       2.56897003       8.39724004      -2.29943444      -0.00106972      -0.33304244
Hf       6.37177995       5.37830003       0.82108104      -3.19156263      -0.42159944      -2.01365386
Hf       2.61307004       8.68116002      10.35759995       6.10165109      -0.48371370      -2.99255796
Hf       9.70875005       6.23415996       2.58777002       2.47365667       0.55771290       4.72081465
Hf       4.81224000      11.16210005      11.38869995      -3.52725900       0.89949100       2.49104189
O        1.27639998       9.85187999      10.03720002      -3.67431292       0.53823379      -2.11104790
O        5.99072000       5.20127004       5.38114999      -0.28880129       2.13050294       0.04472704
O        5.63985004      10.58470005       6.99495997      -0.25730123       1.09210410       0.30704058
O       11.82853202       6.25245001       3.82932005       1.72044831       0.84470259       1.61791518
O        2.81789997       2.76474001      10.28290004       1.21351835       2.10945796       0.31407746
O       10.71119999       4.55311995       6.11670001       0.98369025      -1.66132792      -0.76202775
O        2.01766003       4.82066003       8.99700003       2.99024884       1.99820568      -0.88041041
O        4.96871001       3.95278004       8.32368003      -1.15451446       1.05208387       5.46048981
O        0.10916400       2.95032000       8.64857999       1.96490979      -2.67977708       1.63456315
O        8.22082004      11.69040004       8.72190000       3.37853821       0.54852879      -3.68406512
O       11.83900000       1.06545997       0.66869804       0.37662398       1.93218025       3.88102804
O        1.51250003       3.27341995       6.80505994      -0.50459498      -1.06985038      -4.00058404
O        3.09932001      11.40989996      10.58230003       1.90412938      -0.54917771       0.97434271
O        1.16859999       6.29523999       6.52325994      -0.85352679       1.00357415      -2.55356517
O       11.13279996       7.52165004       1.73285002      -1.94423535      -0.31113099      -0.26400765
O        4.83670999       9.31571994       0.12833398       1.92875162      -2.28749715       4.36403294
O        1.75279003       9.07805001       4.82824006       1.25475472      -2.38077252       0.00372457
O        0.06795424       0.22812504      10.35900004       0.81598575       1.22977668      -4.22947458
O        4.06625001       7.14708999       5.91980000       0.70777606      -0.10069279      -0.70498490
O        5.52327002       6.32747998       2.27322995       1.81456644       1.67587495       0.74480182
O        7.59666005       1.92083003       0.43446100       1.15760075       0.33867715       1.79705124
O        2.17846005       7.59803994       2.17517999      -2.54430811      -0.81268675       0.89354206
O        2.37428005       0.60227496       8.26831002      -3.11373020      -0.73330197      -0.00280738
O        8.23701994       4.87341995       1.23957001      -0.17367439       2.13644879       1.02723545
O       11.09860004       8.63299994       5.59652005      -2.56981474      -3.62447979       0.89157609
O        3.95483004       3.03559996       6.69753002      -0.88979486      -0.66510068      -1.79617097
O        5.53981994       7.07662006       9.14636004      -2.29451710      -0.94639544      -2.19521910
O        5.24128004       4.93358002      11.16069996      -1.38769354       0.45097728       0.38338775
O        8.67081997       8.10487995       2.08894002      -3.34907961      -3.54533114       1.91232636
O        6.62551006       7.09452005       0.15175005       1.16796884       2.30540998       0.88863269
O       10.49509994       4.30194005       2.60182998      -2.21339318       0.19395407      -2.73649490
O        3.59176002       1.95368999       4.40035001      -1.52455002       0.68240480      -1.86953381
O        9.91442997       0.47287203      10.99119998      -3.69110057      -1.09524678       1.57347927
O        2.88801002       7.76768001       8.24938004      -0.85691942      -0.28833112       3.14804590
O        3.87441000       2.81668000       1.47927995       2.30009234       0.48897006       1.15859983
O        1.09212003      10.15090002       0.94815994      -0.13519492      -2.94147357      -1.33088325
O       10.25030005       5.79785000      10.92230004       1.21116330      -0.30958816       0.26964417
O        8.46907002      10.88619994       5.95660003       0.59965379       2.86734641      -0.19643061
O        2.73908997       6.82185996      11.42929997      -1.14239450       3.91179423      -1.14585734
O        6.57704997      11.91115704       3.62519004       1.58647283      -0.21630637       3.37634350
O        5.50822997       9.06014004       3.66141002       1.61178483      -1.59785098       1.39516253
O        2.52396003       5.01139995       4.47900995       0.15202318      -3.05422979       0.05498021
O        6.97133997       2.42805000       5.65105005       1.87794981      -1.37783043       0.45681950
O       10.90089994      10.89679995       1.73495004      -4.47448160      -0.06742470       1.87029141
O       11.36658609      11.28930003       4.03353002       2.35670832       0.45100152       1.41986305
O        7.34069995       4.98446995       7.70713000      -0.56659439      -0.70287214       0.76054080
O        9.25351000       6.13634002       4.52409005      -1.34179377       0.98818286      -2.74270376
O        7.14433994       8.54813999       6.03614002      -2.07454923      -0.48008957      -1.83657105
O       10.29159999       3.33557001      11.65509701       0.41225788      -3.91235808      -1.76937683
O        7.34836005      10.25850004       1.24105006       2.70008849      -0.12737779      -1.18406477
O        4.68130003       9.51180002      10.08750004      -1.10974642      -0.22011814      -4.33919170
O        0.48469706       1.88558004       3.83493003       5.54871691       6.33635036       5.81330818
O        9.95735005       3.20880001       8.76487996      -2.90881111       0.42575858       0.36159837
O        7.75346999       5.44319003      10.22790002      -1.39011304       0.12309581       1.24942225
O        4.97341999       0.43207806       0.90019201       0.99346979      -0.28315962       0.49327425
O        7.37085002       2.54071003       3.02927994      -3.50427159      -0.72569148       2.64765500
O       10.91389997       9.33092003      11.72612510      -2.09567204      -0.18499095       0.32926220
O        0.97142800       4.91401000       0.03178091       2.54106620       0.15493439      -1.35319673
O        9.61008998       1.15757000       3.55030003       7.55449123       2.01626211      -8.96344426
O       10.23200002       6.28203002       7.79594998      -1.43579524       0.82198487       1.26117816
O       10.43349998       1.41962996       6.27237006      -2.67702627      -2.42130227       0.78318936
O       11.76369011      11.01310004       7.06760002      -2.23742797       1.90410919       4.51827902
O        7.14276995       9.12179999       9.26182999       0.10853831      -0.65490981       1.53084260
O        6.82606000      11.57703804      10.70930005      -2.19419277       0.37814431       0.26693470
96
Lattice="12.02625824 0.0 0.0 0.0 12.02625824 0.0 0.0 0.0 12.02625824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.88902321 stress="0.04643496793309344 0.00731874197124722 -0.00474547009442918 0.00731874197124722 0.05114552172099702 -0.008901336110421418 -0.00474547009442918 -0.008901336110421418 0.033687679697291965" free_energy=-2683.88902321 pbc="T T T" config_type=melt 
Hf       6.11643997       3.59785996       6.44730001      -2.85890849       0.08505267       2.41204286
Hf       2.55207999       6.28311994       7.34465996       1.27307316      -2.68026614      -2.26513580
Hf       2.75281003       4.83465996      10.57019995       3.26369065      -1.85704651      -2.89755999
Hf       8.02831004       0.00962846       0.26377806      -5.20218749       0.29401606       0.84900273
Hf       0.69984296       8.00177002       0.73755502       0.07121840      -0.42677806      -1.87471701
Hf       5.70554001       7.27855005       5.33153997       0.76284360      -0.09564321      -2.03065585
Hf       6.22752002       8.37395000       1.95311004       2.01154406       2.32308258      -0.97990883
Hf       7.92296002       1.49704005       4.69763001       3.17339731      -3.20949036      -0.81642808
Hf       5.43049996       1.95343006       2.60983995       0.89715590      -0.12894700      -3.06651962
Hf      10.56000000       6.20088006       5.83383998      -0.89276458       3.96272922      -0.01154949
Hf       6.38429998       5.03202998       9.27136995      -3.38841020      -4.43518600      -3.42295503
Hf       9.63776999       9.41774996       1.17690996       1.37428655       0.98844087       2.63916502
Hf       0.19647695       9.62332994       5.67299996      -1.95332696       2.27534611      -0.10623966
Hf       9.24976995       5.12187996       9.30548003       2.41900663       0.02737569      -2.50068947
Hf       6.28709005      10.82560003       5.28561999       1.90049906      -2.63991593       1.12071360
Hf      10.89510002       2.30826998      10.11900000       3.67287379      -5.33265345       0.80348181
Hf       1.20801996       6.97072005       4.09983995       1.49617740      -5.41251729       2.06689547
Hf       2.55274000       3.01610006       4.43156997      -4.65847255       4.45701531       5.21475932
Hf      11.46559997       5.05731002       0.14047800      -1.24649044      -1.03204714       7.36189839
Hf       8.88352998       2.81685996       1.86455998       0.75008379       4.34920126       2.26733103
Hf      11.31169995       3.14595996       7.08627003       2.69642012      -5.55688822       0.30923985
Hf       9.63886005      11.85933618       6.82173997       1.32136648      -5.02455945       1.78291716
Hf       6.08108000       8.25233001      10.27830005      -0.88839525       2.22260158       0.68748642
Hf       6.91642005      10.90730006       9.11047004      -0.13678313       1.56471635      -0.70360918
Hf      11.48230000       0.48646804       3.19044004       1.45196789      -0.44595111       0.07927487
Hf       0.09689003      11.09180006      11.89779122      -0.06216856      -2.10105727       3.04642638
Hf       0.87245200      11.56340003       8.87400999       5.84488897      -1.99285890       2.61820848
Hf       2.60994999       2.51026999       8.38723997      -0.31037211      -1.41356563      -5.76712224
Hf       6.35864003       5.62242004       0.35525904      -2.51431437      -3.89526901       4.95095276
Hf       2.92686005       8.59323006       9.72177004      -2.87415049       2.03790340       2.22633357
Hf       9.39282999       5.91371995       2.84284004       1.12153432       2.38745650      -4.70092164
Hf       4.34394004      11.10279999      11.94060170       2.79597124       3.09763887       0.50197269
O        1.49640001       9.90614003      10.04210001       0.20195685       1.26408392      -1.65531020
O        6.14071004       5.29745996       5.25382004       0.29365081      -1.39144355       2.31503625
O        5.99568996      11.20599996       7.01667996      -0.80007575       0.19802506       2.91798288
O       11.38719995       6.62522995       3.89742996      -2.77649515      -0.64147704       2.31713998
O        2.96657004       2.53226998      10.13240001       0.70480712       3.99480059       3.13192999
O       11.27819996       4.45010003       5.90556001      -1.68657892       1.41100664      -2.16394353
O        3.30038998       4.67028001       8.30236995      -2.53600626       0.18060981       2.19576451
O        5.73627997       3.34061998       8.61209998      -0.16341771       1.69321242      -1.46727870
O        0.49836598       2.88153994       9.30455004       0.69011518       0.55885002      -2.28141365
O        8.78773999      11.84925926       8.57418996      -2.21060589      -0.64697802       0.14098856
O        0.69849097      11.99174877       1.49979996      -2.78376707       1.58109583      -0.53740628
O        1.23396000       2.74357002       6.48232000      -0.91913188       0.13477427       0.74891558
O        3.14441001       0.15856898      11.10889995      -0.64167157      -1.77822024       0.38836149
O        1.03209998       6.09581001       6.22803006      -1.39899816       2.65213552       0.42236896
O       10.88099995       7.04839994       0.62536795       0.23145372      -2.37977850       0.54893453
O        5.17950005       9.24505999      12.01224909      -0.27375562      -0.44776557       0.98843397
O        1.17270004       8.81145998       4.10633004      -0.20990523       3.40972938       3.17290768
O       11.66327330       0.27061895      10.00659994      -2.06536472       3.22999746       4.33757075
O        4.08375002       7.02701004       6.26273002      -2.43029111       0.78740595       1.54885845
O        5.72779003       6.64613002       2.17023006       0.10255440      -1.71948440      -1.02789039
O        7.70009999       1.97929998       0.76673902       0.32549616      -2.38507213      -1.68512434
O        1.01287997       6.93144001       2.29021003       2.12766360      -0.66402607      -4.10712822
O        2.24272001       0.37251503       7.95155005       1.61348653       3.45722174      -0.81433537
O        7.98493999       4.67054002       1.99996001       1.28685264       0.42090008      -1.71151147
O       10.94869997       8.49808997       6.38309002       0.72951831      -1.18673515      -1.83587632
O        4.15442004       2.91591002       6.51845998       0.87735125       0.11510013      -1.78409139
O        5.68209999       6.75823002       8.88710996      -0.05481279       2.81303622       1.18841384
O        4.44742996       5.69813003      11.26020002       1.04322122      -1.41799831      -0.11627984
O        8.49610996       8.00620001       2.10755004      -1.07903341      -0.99730117      -0.14900528
O        6.67908004       7.52127999      11.97692809       1.66884797      -2.69833288      -0.37197490
O       10.54400002       4.40992006       2.36904996      -0.56491343      -1.06138302      -1.85007673
O        3.67236997       1.93345997       3.48535997       2.05336683      -0.22018878      -1.40254166
O        9.71413998      11.82675729      11.73388619       2.60954565      -0.12634132       0.19946185
O        1.81612999       6.98422001       9.00588994       1.99963771       1.17198921       0.69912748
O        5.71393001       3.75709002       1.51512995      -1.51681770      -1.22281893      -0.39398659
O        1.33952000       9.63402995       1.01470003       0.02499357       3.57639778      -0.77730084
O       10.81269995       5.26164997      10.56959996      -2.45923786       0.43266857      -5.43899337
O        8.18768996      10.84700004       5.93842994       0.43486149       2.37523975      -2.05253722
O        2.49273005       8.20099004      11.46140004       0.55684064      -2.50171135      -0.18832478
O        6.17218997       0.77455501       4.57478996      -1.40388654      -2.50031849      -0.95729347
O        5.62784004       8.98066005       3.73208996       0.29091665      -0.10480489       0.67268579
O        2.50993000       5.07411996       4.67986999       0.41744249      -2.83731467      -2.42311222
O        7.54600995       2.24028999       6.30700000      -1.63606135       2.94779654       2.50692794
O       11.13589998      10.15730002       2.24135997      -3.11726129      -0.25564909      -0.91949232
O       11.39490001      11.39569999       5.06439998       0.89100181      -1.15134104      -0.12597366
O        7.94345998       4.50930999       8.11839995      -2.80685603       0.71898110      -0.84260631
O        8.88529002       6.22750006       4.52180996       0.45745590      -0.61294477       5.01799339
O        6.64084003       8.57450998       6.23030001      -0.28843140       0.61293706       0.03153742
O       10.65189997       2.95471996      11.80735521      -1.07069038       2.12747717       3.70974895
O        8.07920998      10.77879997       1.76869001       0.46104319      -0.59223098      -2.42571034
O        4.82599997       9.94317995       9.51286997       0.57907425      -3.17617588       0.45183148
O        0.33474501       2.30595997       3.23407996       0.27218738      -2.88536993       1.68720533
O        9.97362995       2.96944996       8.67180001      -2.26422149       3.45864872      -1.44093064
O        7.56128005       4.72512997      10.69390000       1.60635475       1.91007400       3.08169045
O        5.32687006       0.08321425       1.66221000      -0.67615653       1.65985456      -1.05392830
O        7.34199001       2.55531999       3.29110006       0.39960685       1.64427914      -1.52277376
O       10.87560004       9.37367998      11.68594628       1.93451598       1.35314981      -0.00171185
O        1.19385002       4.66656005      11.57418121       1.21817799       0.89063098       0.61192319
O        9.41625004       0.69153595       3.56236001       1.82010747       1.97353891      -2.15060892
O        9.72183005       6.18827004       7.68416002       1.10182083      -0.96646461       1.23232204
O       10.01469999       1.53192005       6.25621997       1.43791839       3.27264861      -0.04958589
O       11.62519997      10.73639995       8.00180994      -4.14219348      -2.16541005      -6.51046980
O        7.71357998       9.28646002      10.12050003      -1.94322561       1.06801742      -1.86044273
O        6.22838002      11.79820418      10.79319997       2.14476404      -0.75316937       0.03681799
96
Lattice="12.03190814 0.0 0.0 0.0 12.03190814 0.0 0.0 0.0 12.03190814" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.78133975 stress="0.05131867670678222 0.0017601128448572105 -0.008484296858115782 0.0017601128448572105 0.027639189397164372 -0.005693769133545953 -0.008484296858115782 -0.005693769133545953 0.029837437863829305" free_energy=-2686.78133976 pbc="T T T" config_type=melt 
Hf       5.87448999       4.05114997       6.27994003       1.02564267      -0.97250629       3.14442854
Hf       2.00201001       6.22085999       6.84501005      -3.64557517       2.15680101       2.26301326
Hf       2.95074004       5.02028997      10.16720001       0.92152274       3.05212778      -0.26051345
Hf       7.56442997      11.60215208       0.80518805      -1.05993766       4.98331540      -1.96493690
Hf       0.68530801       8.07797996       0.30194302      -0.34851287       1.61707373      -0.80508906
Hf       5.11468005       7.43583004       5.55393999      -0.85210968       7.12402223      -1.13770334
Hf       6.29604005       8.32442003       1.99642997       0.93692690       3.21475698       0.75767435
Hf       8.16091001       1.56628998       4.26277006      -2.10277918      -2.43451955       2.02977870
Hf       5.31281995       2.18286006       2.40024006       1.72225490       0.33814838      -0.36890263
Hf       9.72542997       6.66400997       6.70387998       3.30870074       1.24534043      -2.80100250
Hf       6.04887000       4.91064006       9.50997002       0.89392553      -0.53645557      -1.37245206
Hf       9.72252006       9.22885002       1.11465005      -0.31068016       3.41618384       2.88099066
Hf       0.13721296       8.88848996       6.37113997      -3.88254465       1.72187564      -0.11125262
Hf       9.11242001       4.36133003       8.92154005      -0.53764555      -2.65029796       0.12905590
Hf       6.39870002      10.49540002       5.85335005       3.21840221       2.87723935       0.70587355
Hf      11.71700002       2.23702999      10.39109998      -3.86425278       0.02614296       3.15862748
Hf       0.89973695       6.61742001       3.66408998      -6.63829682       8.87579016      -0.48831103
Hf       2.51200999       3.71908001       4.65939000       3.18771298      -1.32280450      -0.83220047
Hf      11.97095979       5.10489004       0.51000600      -4.37412260      -1.94848351      -3.30543464
Hf       9.28352999       2.95588994       1.68464004      -0.47716269      -1.52869119      -1.90443847
Hf      11.51059997       2.93925005       6.67974999      -6.19533504      -0.67562453       1.72493622
Hf      10.11050000      11.49529996       6.61112997      -5.10004506       0.44711012      -1.95273048
Hf       6.33353003       8.04046002       9.92436001       3.07709504       3.11287159       4.32494240
Hf       7.17856005      11.66538818       8.85472999      -0.98850048      -3.80203463       0.02352105
Hf      11.47130003       0.31559298       3.89906003      -2.11245437      -0.76602238      -0.86182769
Hf       1.14946004      11.18510004       0.75506998      -0.44544677       1.64245522      -2.25694204
Hf       1.10211003      11.95845611       8.40537997       2.43490816      -2.82456177       0.60001073
Hf       2.59942000       2.68284997       7.60929996       2.63697903      -0.74784836       0.47144288
Hf       6.32569004       5.44698005       0.65186303       0.20027309       1.11061389       2.61054574
Hf       2.72336995       8.47481996       9.28986996       0.65831271       3.53955430       0.74733654
Hf       9.14957996       6.29963999       3.30792998       0.53145314      -1.63050122      -2.15551628
Hf       4.61734004      11.17759995       0.08849565      -0.32308921       0.53486330      -3.44497328
O        2.14487003      10.19970000       8.27396001      -0.24474326      -3.59975100       0.96283876
O        5.71852999       5.73794997       5.52891001       1.22320737      -2.44146762      -0.50158273
O        5.63146001      11.38419996       7.37343004       1.56180222       0.90724945       0.88805338
O       11.15700000       6.52295004       4.24280996      -1.87691453      -1.71177575      -0.64374820
O        2.36333002       3.47598999       9.33845998      -2.08700317      -3.54620812       0.98953382
O       10.73540001       4.64523000       6.54888001      -0.82070724       1.40208260       0.32466922
O        1.77705003       4.42286999       6.99346996      -0.36657884      -2.09622579       0.15709802
O        4.29886999       4.52613000       8.47051001       2.14744456      -0.98353417      -0.22194118
O        0.40550695       1.68360000       8.75395999       2.83203910       2.36887455      -4.23030774
O        8.89077001       0.17185295       8.19439998      -0.10908531       0.75486388       1.04258959
O        0.68029997       0.53422105       2.12613996       0.44683845      -2.70647716      -0.29216990
O        0.99313403       3.01520003       5.47710001       0.82092522      -2.77065067      -2.09301557
O        2.77861999      11.78799995      11.48445018      -0.00691067      -1.04219867       2.36769677
O        0.05676726       7.02281001       6.91640006       1.93918576      -0.31076198       0.78661490
O       11.23679994       6.79486996      11.81901014       0.30320639       0.29272402       0.89370439
O        5.43636996       9.48627005       0.64473305       0.16374052       0.68947874       0.64717887
O        0.80599394       8.53817001       4.72724996       1.48676176      -1.39441263      -1.47801199
O        0.01304632       0.41683006      11.06260005       0.85776122       0.73345510      -0.09996183
O        3.22128003       7.50452995       6.33089997       2.44125429       1.08092362      -1.18580392
O        5.37819003       6.76814998       1.90522005      -0.60422817      -2.75043466      -0.97835072
O        8.23347998       1.65540996       0.32051295       2.88370719      -0.22351651       1.30208016
O        0.57007097       6.20906006       1.86037003       2.53033438       2.97942777       1.13728452
O        2.75202995       0.65482902       7.55096999      -1.35519974       3.41262070       0.21713923
O        7.29308000       4.90379006       2.61420998       4.17170299       2.12221947      -1.57942191
O       10.09250003       8.74626005       6.20063002       3.50250195      -1.33265448       2.01530790
O        3.96444996       3.46334000       6.01933997      -1.18833417      -0.67465598       0.99405833
O        6.55057001       6.58707001       8.79917001      -1.49712436      -1.42613003      -1.26570283
O        4.62000006       5.75518003      11.00930002       1.70400744      -2.11122650      -0.32840502
O        8.56810997       7.88236002       2.19373004      -0.12508590      -1.63705706       0.43640172
O        6.95145995       7.12891002      11.86798217       0.03546454       1.04590395      -1.14047729
O       10.49460002       4.56007995       2.00809996      -1.84251323       1.65922571       0.44728166
O        3.70289000       2.62466005       3.62185004       0.78766499      -0.32117476      -2.04994824
O        8.23496003      10.55230000      11.51951309       3.40036316      -1.89974037       1.87779624
O        2.53025000       6.48753003       8.73166005      -0.51097329       1.09588411       0.98232789
O        5.58615999       3.78112002       1.35740005      -2.55870628      -3.31660531      -0.22525709
O        2.32508997       9.46272000       0.95901298      -3.24526609       0.74343578       0.57228445
O       10.54060005       4.09575995      10.05030003       2.17256043      -0.14325506      -0.29943826
O        8.18530001      10.62469996       6.66222997      -1.12463373      -0.57175318      -1.38876842
O        1.32065003       8.63278003      10.63470004       2.09099577      -1.17127610      -2.10628607
O        6.92198996      11.97209825       4.47118003       1.25689625       2.82576643       0.22262741
O        5.36361999       8.62700002       3.94246995       1.02561185      -0.91646898      -0.45660385
O        2.24466003       5.55310004       3.98890999       5.15048032      -4.68719005       3.18665445
O        6.80142001       3.08948996       5.03276994       1.82509125      -2.27220374      -1.30141679
O       10.79840005       9.88241004       2.59344002      -1.17692584      -1.48542729      -3.63642072
O       10.34269995      10.95580002       4.59973002      -0.24056391       0.69215545       1.23384831
O        7.37344003       4.13792999       7.95831000      -4.85259530      -1.75452187      -1.64743977
O        8.70721001       6.62180998       5.06996996      -1.72963837      -0.59867616       0.71975449
O        6.11784003       8.73660998       6.54829995      -1.11836530      -3.26563335       0.44307669
O       11.25779996       3.28865005       0.01570886       1.45324165      -1.62762759       1.69486529
O        7.74956000      10.54970002       2.32070999       0.97716311      -2.03609306      -0.49829242
O        4.63879005       8.76651998      10.00030000      -5.98554435       0.07779928      -1.01390153
O        0.32404997       0.12962997       5.49256005       1.40719165       0.80545912       2.31053913
O       10.19659998       2.40411000       8.00596995       0.19326366       1.85833559       0.73994272
O        7.59694006       4.34582006      10.63400002      -0.85407186       1.03074627      -0.38963485
O        5.27204995       0.25314605       1.49976002      -0.12924748       1.85326743       0.34715273
O        7.40539004       1.94085002       2.45102999      -0.68965237       0.78317118       2.44826690
O       11.42070417       9.60459003       0.10823098       2.22893607      -0.74931206       0.16633994
O        1.56659005       5.46835005      11.42042720       0.22139654      -0.24920066       0.47169181
O       10.16179997       2.03548001       3.19444995      -1.91756562      -0.33072981      -1.67177344
O        8.69280000       6.09213999       8.14062999       2.55749270       1.48098995       0.29745983
O        9.91849000       1.23192000       5.41672005      -0.04773941       1.16024108       1.20066951
O       11.49499013      11.18079996       7.90417002       0.70943456      -2.04733813      -0.38429493
O        7.13441005       9.72131001       9.61406997       0.19676565       0.27573660      -2.25556032
O        6.27049005       0.08949189      10.69109997      -1.89613632      -1.12460640       1.29115745
96
Lattice="12.04028981 0.0 0.0 0.0 12.04028981 0.0 0.0 0.0 12.04028981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.20592058 stress="0.05476843917257091 0.004167661163764749 -0.0013716755577813011 0.004167661163764749 0.06451999718881431 0.004129292204186931 -0.0013716755577813011 0.004129292204186931 0.04935728249518095" free_energy=-2678.20592058 pbc="T T T" config_type=melt 
Hf       5.70449005       3.56846004       6.26498998      -2.28070370       1.98203069       0.68363021
Hf       2.46379006       5.79061002       7.11157996       0.11943077       2.58835501       3.38824589
Hf       2.91226003       5.08540002      11.06530001       0.93025121      -0.39257219      -2.45445038
Hf       6.93338006      11.56258782       0.60368400       4.07818610       0.49815390       0.79820547
Hf       0.99598000       9.11710996      12.00633366      -1.57260796      -8.41744133       0.86832821
Hf       5.46461003       7.57359995       5.49525004       1.73731575      -3.38835827       0.13088763
Hf       6.00059003       8.55756001       2.14046999       3.36890916       7.93060534      -1.69168177
Hf       7.98266001       1.43676995       4.51488003       0.73319793       0.99735239      -2.75113898
Hf       5.48043000       2.24423995       2.36513999       7.36397510      -2.93123447      -7.13068820
Hf       9.07465999       5.83774005       6.29143997       1.78252920       1.93487462       2.88832635
Hf       5.78016002       5.38249995       8.98118003       0.55100906       0.11619551       4.92401479
Hf       9.25587996       9.02436999       1.18057004      -0.05202851      -0.22889293       1.86660517
Hf      11.28779999       8.26519998       7.08396002       0.44561758       3.14558167      -0.18397967
Hf       8.52097005       3.26216999       9.39950003      -3.90776451       0.76266574       1.17920800
Hf       6.96705001      10.25730000       5.82702997       5.20734428      -1.10016097      -2.04406851
Hf      11.66383582       2.66311994      10.52659999      -1.96804816       0.86122204       2.31291953
Hf       0.05620287       7.93253002       3.18964001      -1.01175606      -1.95976485       0.54622326
Hf       2.65098995       3.03997006       4.17892994      -1.72677193      -0.59113720       4.50329073
Hf       0.94665803       4.48789004       1.61596004      -2.49615374       2.87893696      -3.89689899
Hf       8.75573005       2.50523996       1.10066996       0.83656671       3.34664150      -1.04179621
Hf      11.65610006       3.29747995       7.18283006      -0.45239771       0.42032699      -0.13196110
Hf      10.21100003       0.02433547       6.60222995       1.49350843      -7.40955430       0.40792307
Hf       6.16608995       8.40594001      10.80080001       5.45641153      -1.99732052      -2.24908519
Hf       7.26565004      11.00450004       8.94940004       2.10915980      -0.81448906      -1.31263241
Hf      11.66875079       1.69472004       3.64638997       0.18490285      -3.09132171      -0.57939192
Hf       1.21436003       0.53300003      12.03992041       1.18175910       0.82854561      -2.61884461
Hf       1.63513999      11.82890880       7.40684001       0.40887680       2.77721536      -1.82245501
Hf       2.66722002       2.88809998       8.12125001       1.85094606      -2.88909409      -0.70965656
Hf       6.99882999       5.28857003       0.67863300      -1.90896764       0.56761049      -8.38365554
Hf       2.44460000       8.61294004       9.04532997       3.14414434      -1.05559013      -2.08183903
Hf       9.68906996       5.47989999       2.50117997       0.78363253       2.29277443       1.65389678
Hf       4.07270003      11.35389998       0.13533502       0.94543877      -1.62497336      -2.23199967
O        2.07303004      11.01810003       8.89476000       1.56310150      -3.63697107       2.54115812
O        5.43804999       5.15695004       5.07311001       1.56183249       1.78410048       2.12541404
O        6.01866997      10.84839997       7.25933996      -0.19752196       0.15720311       2.25632249
O       11.59899994       5.95091998       2.60147005       1.44548019       2.37256917       0.75125335
O        2.80475999       3.41763000       9.90722003      -0.13879405       0.17203366       1.76564129
O       10.70759998       4.72905006       6.16125000      -0.68279014       0.20154358       1.45099361
O        1.12286996       4.30245994       8.39509002      -1.05618828      -0.46940945      -2.70181883
O        4.10687001       4.42184002       7.89944005       1.13465372       1.27562330      -0.73806599
O        0.79087498       1.69292001       7.10664994       1.47166299       0.67450754       1.62276825
O        8.68960996       0.18645195       8.45145002       0.99096983      -0.04462053      -1.34442278
O        0.45972897       1.00541995       1.58846002      -1.20728735      -0.70147413       2.99789710
O        0.49879995       3.66328996       3.51571996       2.53578465      -1.53079595      -0.72117619
O        3.15149998       0.96173296      12.00380544      -2.13966648      -0.54621830       0.46124055
O        1.39544996       7.67240004       7.36914006      -0.54750199      -0.20890579       0.68370319
O        0.68167196       6.25524999       0.07966265       2.88082069      -2.30066985       0.65849064
O        5.40518000      10.48730000       1.63532998      -2.31857662      -0.51241046      -2.02948637
O       11.26631879       8.13904002       5.27552004       2.05417001      -0.48322991      -1.61759434
O        0.23554901       0.91398996      10.12560006       1.19120021       0.44675291       2.80611309
O        3.83323998       6.86769004       6.23625005       0.55067569       1.86998759       0.41859345
O        6.09731004       7.04860997       1.17085004      -1.43813837      -3.12663366      -1.23861114
O        8.73724002       0.71142497       0.74136604      -2.25330847      -3.49817729      -0.37165113
O        1.76639997       7.83080005       2.23485996      -1.74026445       2.21743981       0.17181130
O        3.39316004       0.94547905       7.73283002      -2.55372641       2.08795346       0.15039000
O        7.91145000       4.77024001       2.15778994       0.98466073      -1.45606821       2.64632563
O        9.46431002       7.68248005       7.40944999       2.01120474      -3.31658615      -1.56865696
O        4.16402996       2.69173995       5.69672996      -2.10684193      -0.26169936      -1.60728884
O        5.60438997       7.26153996       9.20735001      -0.37624915      -0.26576009      -0.87653953
O        5.13646000       5.04284999      10.88890001      -1.59055083       0.60951335      -1.48845564
O        8.86337000       7.27819000       1.82754996       0.55461161      -0.81358653      -0.85822006
O        7.47242997       6.67263000      10.99040002      -2.58448818       0.96846792       1.64986541
O       10.32210000       3.93327997       1.41642005      -0.96399176      -0.32614683       1.47435491
O        4.16453999       3.25000003       2.90989002      -7.61917160       3.51306730       3.42100912
O        7.42489997       9.53517001       0.09799688      -1.39752426      -0.33404721       0.67487858
O        2.82694001       6.66514997       9.49142006       0.16852665       0.28374638      -0.47918509
O        6.36867999       3.31545996       0.89212395      -0.13582093      -0.43598794       2.05591823
O        2.16427003      10.57260003      11.81422085       0.34594153       4.91808754       1.83400580
O        9.97075001       2.32229004      11.45189999       1.19550922       0.67325311      -2.06328470
O        8.97716001      10.24460002       6.22449005      -1.70420607       2.37398259       0.16050160
O        1.05665005       8.67234996      10.06519995      -2.16874191       0.35847812       2.65809167
O        7.05182003      11.94965256       4.81884004      -1.27783516      -2.61467168       1.42935358
O        6.13779997       9.00318004       3.90772000      -1.92279070      -1.88568422       6.58723102
O        2.18270997       4.59705995       5.75536003      -0.51712238      -2.77062663      -2.50745616
O        6.87162999       2.91629003       4.98891997       1.41054663      -0.73284240      -0.89299022
O       10.80260003       9.18607000       2.58832000       0.45184753      -0.38620567      -1.76605102
O       11.15089997      11.99647965       4.71744996      -0.97945657       2.08870948       0.62934921
O        6.62524002       2.70150005       8.91294000       2.13805756       2.09661091      -0.94644485
O        9.40176999       6.28592997       4.53208994      -1.36612054      -1.21119514      -2.01724322
O        6.90019004       8.15591003       6.65421004      -3.10279852      -0.65231268      -2.71583680
O        0.56162594       3.16338002       0.33943600      -2.67547395      -2.33920984      -3.41434230
O        7.93532999       9.96955995       2.44216004       0.49103836      -1.07114786      -1.92913988
O        4.24731999       9.49555999      10.78720002       1.14491167       0.04144852       0.75744359
O        1.43456995       1.32822999       4.46747994       2.11773757       2.68675233      -0.99429268
O       10.59379997       2.89846005       8.73803998      -0.57176588       1.29278695       1.82315226
O        8.11974003       4.16937994      11.14009995       0.12354172      -1.30512991      -0.08974779
O        5.45129997       0.88675302       0.91764599      -1.51959009      -2.52600997      -1.08744554
O        7.10163998       1.18759001       2.65846998       2.03034264       1.16303064       2.40992394
O       11.29719997       8.75519005      11.70650577      -3.06606699       2.29798035       2.05972609
O        2.58740001       3.97632004       0.45643402       1.59852470       1.92477536       3.43679957
O        9.57533004       2.04298000       3.58590004       1.91275493       0.62551128      -1.67924605
O        8.08937996       4.91452001       8.15042002      -0.84694550      -0.39517279      -0.91366625
O       10.41169998       1.80592006       6.44494006      -1.27349699       3.67384099      -1.13925972
O        0.02251016      10.60160004       7.30043997      -2.27578067      -0.15788484      -1.14354015
O        7.93450005       9.31503005       9.77588996      -3.51094066       0.97474773      -1.18076549
O        6.53184000      11.69549998      10.52329998      -1.56848712       0.45580405       4.71672367
96
Lattice="12.04184443 0.0 0.0 0.0 12.04184443 0.0 0.0 0.0 12.04184443" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.080364 stress="0.06786603207685504 -0.00026809167879726436 -0.020341847369940103 -0.00026809167879726436 0.05300453039165955 0.008222931840948756 -0.020341847369940103 0.008222931840948756 0.04638715180657815" free_energy=-2681.080364 pbc="T T T" config_type=melt 
Hf       5.79476000       3.69717005       6.73932998      -1.33354304      -2.10782617       0.63849528
Hf       2.57279004       6.40274996       7.32456001      -2.63338763      -3.89261419      -8.02253661
Hf       3.23326004       5.23681005      10.71199997      -3.27331272      -3.67167057       0.33277698
Hf       6.85648003      11.18130003       0.64478104       0.67978800       4.31047536      -0.14255567
Hf       0.22045306       9.34003000       0.22942002       0.65168552      -0.96855308      -6.48865942
Hf       5.73749995       7.06863999       5.74649003      -1.45784527       0.60338915       2.70282370
Hf       5.59122995       8.82640006       2.50039001       2.63144138      -0.01650673      -2.41995176
Hf       8.56980004       1.64256996       4.41775004      -0.56677624      -1.04039006       0.65524183
Hf       5.36955994       1.99313996       2.18131003      -2.65045929      -1.86822712      -1.72510631
Hf       8.87154999       5.90674000       6.36522998       0.07621854      -0.59195280      -3.06733705
Hf       6.29597998       5.76087003       9.23829003      -0.61782452      -2.89891859      -1.48697698
Hf       9.06446998       8.44557998       1.66082997      -2.99750452       0.64689963      -4.69731903
Hf      11.82933538       8.55460997       6.57079004       1.37912850      -1.10054153       6.00641268
Hf       8.31886004       3.31059999       8.86806003      -1.48409734      -0.35581420       1.85551568
Hf       7.66598002      10.04210000       5.20849004      -2.36391293       2.00824969       0.09108425
Hf      10.54129996       2.90674001      10.88790001       1.37311315       7.45407796      -3.03741560
Hf      11.95421424       8.03323002       3.38055997      -1.93945612       0.45359498      -1.95045768
Hf       2.61336997       2.96150005       4.91814997       1.72949345       1.99344572      -2.45734474
Hf       1.43076005       4.93880005       1.45171997       3.42740371      -0.55398653      -1.25051458
Hf       8.21270998       2.63250000       0.80176804      -2.42186981      -2.80307142      -1.50034983
Hf      11.78331338       3.43440002       7.15884003       2.75405392      -2.60990886       2.62958223
Hf      10.32069999      11.47480000       6.29872997       0.40099848       4.62479088      -3.78756824
Hf       6.35623002       8.77574002      10.28719994       1.08566548      -2.12806699       1.55101325
Hf       7.33494995      11.37839997       8.58331002       2.89917788       0.15358816      -1.50225603
Hf      11.96888964       1.41803002       3.25546002      -1.31378722      -0.62224331       2.66318977
Hf       1.39466005       1.42790999       0.34597604       2.71715108      -2.31599503      -0.62914313
Hf       1.50756005      11.24300003       7.82208001      -3.51559061       5.57151239       0.59329745
Hf       2.21608002       2.47686001       8.40923999       0.85948254       1.88803599       2.48145395
Hf       6.73518000       5.79584003       0.25993405       5.59342966      -1.06025406       1.30476419
Hf       3.06644003       8.55571000       9.43696998      -5.03054615      -6.00073671       0.10335311
Hf       9.99595999       5.05300996       2.37927001      -1.02321063       2.17765183      -2.87483988
Hf       3.60148001      10.61809995      11.79658638      -0.04982586       5.63050280       3.98341010
O        2.14510996       9.56681996       8.09253996       1.04255954       1.00614161      -0.95187512
O        6.71248004       5.26687998       5.94864995       0.45685788       3.20565082      -1.68786867
O        6.40518999      11.00010001       6.94110000       1.99262766      -1.43345002       0.42888249
O       11.98230148       6.30716998       2.02204002      -0.42907003       0.08316375       2.43317851
O        3.49883003       3.38188999       9.70437997      -2.26616684       1.48258457      -1.32027765
O       10.18600004       4.14549996       6.81785003      -2.86843780       4.70369473      -3.56932907
O        0.68864298       3.75590005       8.97918000       0.97139254      -2.30088284      -1.68391113
O        4.88727998       5.38071996       7.78865005      -0.92668564      -0.33425549      -1.76038552
O        0.57659602       1.44136001       6.94916996       0.59284917       0.87649848       2.88670501
O        9.18169998      11.50089997       7.83209004      -4.38040247      -0.10789193       4.04751544
O        0.65822094       0.44784595       1.81692996      -0.15941973       1.65175497       0.57789947
O        0.88033903       3.27599004       3.14949998      -0.25548009       2.11507207      -2.11846339
O        3.05158003       0.18601699       0.79689097      -0.59543242       0.17066694      -2.54144102
O        0.80651999       7.25840994       7.96953998      -0.33211360       1.23391779      -4.42016416
O        1.46783003       5.59755999      11.50359999       1.57704040      -1.19051408       0.90324093
O        4.26590997       9.72791997       1.28337005       0.29522624      -1.02189415       0.48684726
O        0.76511796       8.86584999       5.05975002       0.34182525      -1.16239125      -3.69822494
O       11.40969998       1.73795004      11.71942344       6.22821141      -5.96335306       2.66571872
O        3.48552006       7.31804995       5.84909003       1.99685384      -0.78694280       1.40166486
O        6.89751996       7.36997005       1.75815998      -3.17743040      -0.70070915       0.77052474
O        8.47302997       0.38518501       0.30257398      -3.19520738      -1.14286171       2.40512237
O        0.15049704       9.39231003       2.02868002       0.57721521      -1.83769404       6.56034090
O        1.95266997       0.61589001       9.34621999       0.25716040      -1.02275209      -2.83122760
O        7.61954004       4.38727996       1.48232998       0.00250298       0.59757041       0.56410494
O       10.30560000       7.74578000       6.06496996      -2.03792626      -4.89731910      -0.17902674
O        3.97384997       2.61824005       6.39091005      -0.56571886       0.26288742       0.97761766
O        5.47053996       7.57627996       8.42050995       0.72954557       1.74702670       2.05851985
O        5.23456003       5.73267996      11.09150002      -3.12320362       0.18317016      -1.06272557
O        9.04401004       6.59183003       1.22729997       1.64394974      -1.72874840      -0.48024715
O        7.38501994       6.87465996      10.35979998      -0.68430299       2.95727350       1.75066864
O       10.34929998       3.69701001       0.90411396      -1.43556025       0.67744694      -1.42151922
O        4.06226998       3.18285998       3.43104998      -0.98681570      -1.57266308       1.19902918
O        6.92078998       9.09391999       0.09579769      -0.92598509       0.89577887      -2.27626998
O        2.70198000       6.51442000       9.07117006       3.96865681       0.09255883       8.32921424
O        6.07740003       2.25281005       0.35517601       2.22269458       1.14642717       2.66188675
O        0.87325902      10.99600001      11.77050242       1.77431524       0.76011477      -1.01468909
O        8.86924001       2.25356002      10.95859996      -2.93736125      -0.00372498      -1.64042295
O        9.39759002       9.88984003       5.83023997      -0.66741536      -0.99405987      -0.74584307
O        1.68332004       8.19877997      10.76409997       0.82578560       2.68307836      -0.17792364
O        7.93542002      11.73923637       4.39317998      -0.12424714      -1.00891997       0.80416303
O        5.43463997       8.73328999       4.45512997       1.83908058      -1.23189871       0.20835740
O        1.76840001       4.43179998       6.54370998      -0.41119045      -0.67150000      -0.18604153
O        7.40853995       2.86889995       6.06867005      -0.16815384      -0.76203707      -0.15601850
O        9.90876006       7.90107006       3.18733003       3.71020693       1.17976920       2.50785231
O       10.92639995      11.83097740       4.32207000       0.98298969       1.33054794       0.90863755
O        6.27140005       3.50280998       8.66020997       0.98533480      -0.57955594      -0.77957148
O        9.32014001       5.41280004       4.08857996      -0.16797423      -0.40402270       2.75925759
O        7.55819997       7.69771004       6.17992995      -0.52233511      -0.30253481      -0.50818266
O        2.55343000       3.14706006       0.17374298      -2.94330872      -0.26521247       1.36384472
O        7.30240001       9.81786003       2.29527995       0.58441135      -0.33891227       2.12385423
O        4.19572998       8.97999006      10.78530000       4.59493718       0.94035371       0.60968537
O        1.36410002       1.63840998       4.73555997       0.34818227      -2.18404384      -0.27134521
O       10.23369996       2.90945002       8.72101996       0.35515802      -0.73356909       1.75764703
O        7.45082995       4.30704997      10.89560004       0.60455816       1.61329925      -1.06247768
O        5.61606999      12.01329225       2.01485995       0.58837027      -0.22939862      -1.25983227
O        6.86043999       1.82005001       3.21258997       3.52327520       1.83260729       1.12409116
O       10.39610000       9.31289997       0.00826588      -1.95704477      -1.36597333       1.98163305
O        3.11919005       5.69487001       1.78522005      -2.00692772      -0.34627414      -0.35174148
O       10.04960002       2.13093996       2.93719997      -1.84640910       0.54124594       1.65681867
O        8.26206998       5.04348004       8.11970997      -0.38655803       3.30712262      -0.08369643
O        9.32077004       1.17512001       6.13739997       1.15800913       0.94570858      -0.71621635
O       11.70821947      10.48910001       7.32396996       3.43017917       0.10059097       1.37367008
O        7.75872004       9.89676000       9.76572004      -0.63866406       0.99025151      -2.16707547
O        5.61147000      11.79241448      11.05030005      -0.66429531      -3.59695141       0.28375872
96
Lattice="12.04257148 0.0 0.0 0.0 12.04257148 0.0 0.0 0.0 12.04257148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.57004404 stress="0.011462985067669764 0.00386260429696566 -0.007898791516306715 0.00386260429696566 0.034387226354913494 0.01430692798934643 -0.007898791516306715 0.01430692798934643 0.0372659715320195" free_energy=-2688.5855865 pbc="T T T" config_type=melt 
Hf       5.63403000       3.86952003       6.61129997       2.75753471      -0.67010903       0.87813298
Hf       2.49619999       5.37934996       7.56999006      -2.68957992      -1.92206459      -0.11366809
Hf       3.18416994       4.95212999      11.15600002      -1.83084250      -2.70288208       3.48386289
Hf       6.98030001      11.34850004       1.14309004       0.85589410      -2.44527069      -3.48036142
Hf      11.85020152       9.74272995       0.07937560       2.29232969      -3.59474323       3.15156598
Hf       5.55090001       6.80266004       6.04808998       1.05371905      -0.53511003       0.92973829
Hf       5.47920998       8.69315000       2.86391004       0.75242269      -1.79071384      -3.68756618
Hf       8.49562004       2.41530004       4.26980005       3.79578883      -2.99267339      -1.91007274
Hf       5.12885003       1.21231002       2.49322006       0.26213104       1.40386479       0.44988391
Hf       9.22489998       6.21863001       5.52581003       1.21778009       0.79114588       1.03072368
Hf       6.62191995       6.11093004       9.19305003       1.17363221       6.47227217       2.07701266
Hf       8.96236999       8.55085004       1.42410995      -0.68867969       2.83316760      -1.56697782
Hf       0.21411006       8.34731998       6.56678003       0.05064471      -0.67292864      -3.33836775
Hf       8.49486003       4.16894003       7.57762998       1.35498209      -1.70642342       2.51814587
Hf       8.27447001       9.25892000       4.97895999      -5.44804915       1.06615234      -3.00232941
Hf      10.69390006       3.21722006      10.96210004       2.76305602       0.81721134      -1.96339712
Hf      11.34299996       7.84250996       3.03342994       3.15201556      -0.93623190      -3.15208116
Hf       2.93859000       2.99302001       4.88516004      -7.58369502       0.69794746      -3.39359756
Hf       1.16062005       4.73698005       2.07511004       0.23117951      -3.14621470      -2.25311405
Hf       7.52704998       2.50496999       0.99493305       1.92050045      -3.33235524       0.65422943
Hf      11.40380001       2.96338999       7.35828996       2.04261944       1.58539776       0.77853228
Hf      10.74070002      11.85221443       5.61138996      -2.08241751      -1.69902595      -2.23437593
Hf       6.43612005       9.52375999      10.23870001      -0.07857142      -2.76908760       0.25272169
Hf       7.78210996      11.91015751       7.56451996       1.58170327       0.71210645       1.08756417
Hf       0.33098297       1.76445999       3.84671995      -5.61755701       4.47017881      -4.71982852
Hf       1.21289998       1.04061004       0.35577802       1.99813371       3.22668507      -1.23348144
Hf       1.44909997      11.35500002       7.92622004      -0.89682219       5.91186658       0.71619967
Hf       1.86194003       2.44456000       9.46556005       0.65105801      -0.73011633       1.25601112
Hf       6.87228995       5.84577995       0.10275095      -3.97956110       5.18208965       0.67396933
Hf       2.90410995       8.56373005       9.98650002       1.96066367      -0.09357925      -3.71344120
Hf       9.62267996       4.62894000       1.93461996       3.78366958       4.33546596      -0.24909543
Hf       3.83887000      10.10869997       0.65781595       3.14861750      -0.60337099      -5.94641077
O        2.00316002       9.63713996       7.97390995       1.04444232      -3.95914587       2.56536592
O        5.65830999       4.98823000       5.09002995       1.35927975       2.29655948       0.48692777
O        7.40387001      10.70549994       6.27403005      -1.03270336      -1.30933961      -1.47411789
O       11.53285953       6.01251995       2.35666994      -0.09361885      -0.06292482      -0.62406230
O        2.85322996       4.20910995       9.38906997       0.89188769       0.81712002      -3.06945613
O       10.14839999       4.66328999       6.57214006      -1.14356907      -0.33829786      -0.09390890
O        0.48449999       3.78690004       8.72573997      -1.22133994      -0.25734628      -0.23420762
O        5.33506004       5.48871000       8.09333998      -2.40804923      -4.12547109      -4.90109850
O        0.31339997       1.10061998       8.11675002      -0.46778106       0.89097901      -1.91531838
O        9.88040003      11.79745252       7.28790005      -3.22574337       1.70399402       1.23061946
O        1.06082001       2.54154003       1.73122996      -0.66069155      -4.14575944      -0.57004339
O        0.63066802       3.76460997       3.85972003       1.95732507       0.72692361      -0.11538382
O        2.65523997      11.35099996       0.82967995      -3.36759067       5.69052691       1.12550425
O        1.51395006       6.96986994       7.02047006      -0.32765692       0.14953582       1.34944509
O        1.29134999       5.08502000       0.15035295       1.44604585       1.89183566      -2.55623749
O        3.72591995       8.85273996       2.00653001       1.23612623      -1.02557078       2.51686078
O        0.29981704       7.92861001       4.47375003       3.23492427       1.29677966       6.02045646
O        0.41658000       2.07115996      10.77920000      -2.92788045      -1.57995534       2.40359153
O        3.79062999       5.68295006       6.23938996      -0.39059665       1.16250447       0.16578907
O        5.67966003       6.81053998       1.38141999       2.19842307       1.02020152       0.36599431
O        8.35965001       0.63821004       1.01846002      -2.43068691      -0.64999091       0.03776619
O       11.21840005       9.57878997       2.05117001      -0.27376132      -1.47900709      -2.20372314
O        2.72288996       0.61737399       9.35281003      -1.84185512      -1.51590630      -2.33799188
O        7.79821003       4.48773001       1.07477000      -1.08967991      -0.96218400       0.47515546
O       10.62020000       7.40596999       6.52456997      -0.73723131       0.00555134      -0.47562514
O        4.04850998       2.96134998       6.25091000       2.47436272      -1.86700874       3.79647711
O        5.94611998       8.13466997       8.44295004      -0.61902499      -1.41048514      -1.31180925
O        5.31626002       4.97554002      11.00539995       2.46658357       1.46988652       0.80814720
O        8.88111997       6.72798996       0.98394505      -0.39656239      -0.11398627      -0.21758195
O        6.80481000       7.63440999      10.58550005       0.96574021      -4.85414923       2.23184758
O       11.24359997       3.97545998       0.56631505      -1.85149456       1.27584368       0.94055012
O        3.87424000       2.29767001       3.37588997       0.18528136      -0.03385285       0.05573036
O        7.55538001       9.25253997       0.18710604       0.47988969       2.00910592       2.36097803
O        3.11786005       6.63703001       9.99241003      -0.52387823       1.32721436      -0.03550533
O        5.62704001       1.54857004       0.65426195       1.83673086       0.21334980       1.35419527
O        0.36916394      11.35739998      11.72558848       0.94934615       5.64064680      -0.18432767
O        9.19187997       2.77755998      11.87912946      -3.07189943      -1.18469264      -0.45972881
O        9.68164003      10.12809995       5.36321003       7.17575594       3.19844876       0.96176213
O        1.98439998       9.05353997      11.47060003      -1.47191890       0.32885409       1.98588693
O        8.49646000       0.54731994       4.45178005       0.94149422      -0.28314297       1.68685151
O        5.13107995       7.98357002       4.48500996      -0.25993541      -0.40637968       1.76629911
O        1.40685005       3.85895003       6.42639002       1.89497385       0.25722693       0.48779300
O        7.61351998       3.51735996       5.41186997      -2.02057014       2.38157679       4.94359566
O        9.67734999       7.92530998       3.66482004      -5.73249261       0.20653049       1.97759534
O       11.51799996       0.12130795       3.47951003      -0.90889885      -0.98050793       1.82066744
O        7.05769003       2.23234003       7.68625001       0.25651602       1.18683817      -0.75836733
O        9.28452998       5.25038005       3.82417999      -0.31258470      -0.23025246      -0.32287841
O        7.58371004       7.68932002       5.81143996      -0.48335908      -0.80737988      -1.92881556
O        2.62992998       2.83309996      11.32079996       0.20234164      -1.38825775      -0.09921803
O        7.69432997       9.50759995       2.88506004      -1.88491084      -0.48078267      -0.35000829
O        4.48220994       9.55932002      10.64540004      -4.35302560      -2.92773513      -0.48005909
O        1.76281004       1.19864001       4.67437000       5.84874032      -0.02367325       4.09555207
O        9.91597005       3.49776994       8.85982003       1.12301206      -2.25452806      -0.77842593
O        8.28798997       5.24780004       9.41221002      -0.51183885      -1.32769990       0.58405870
O        5.36005006      11.23980006       2.50442001       0.46544539      -1.26640871      -1.20538267
O        6.82901003       2.05769998       3.05997996      -1.30240230       0.12079095      -2.08383898
O       10.18479999       9.92285997      11.63256046      -3.99746889      -1.63797320      -0.67298878
O        3.00694002       4.43478003       1.53348997       0.71250434       1.39075131       1.13672981
O        9.35079001       2.89516003       2.43663996      -1.57451387      -2.40458278       0.61304466
O        7.88497002       6.03522995       7.13599999      -1.08058960      -3.50077670       0.20353485
O       10.60679999       2.34060997       5.21307999       1.32852663      -2.22136587       1.35698262
O        0.02196950      10.45919997       6.48582998       1.46973296       1.03628513       0.54336179
O        7.22178994      10.68830002       9.04939997       2.05828631       3.26496882      -2.63769327
O        5.80206000      10.97229998      11.44844845       1.88978596       2.89304018       5.66255894
96
Lattice="12.04263078 0.0 0.0 0.0 12.04263078 0.0 0.0 0.0 12.04263078" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.85028301 stress="0.040668327482812315 -0.005028127583073518 -0.004213571183325059 -0.005028127583073518 0.03361317806092406 0.005881401649273149 -0.004213571183325059 0.005881401649273149 0.05003717467801413" free_energy=-2687.85028301 pbc="T T T" config_type=melt 
Hf       6.19689996       3.63884997       6.17834997       0.81660706      -2.58933784      -0.36455651
Hf       1.99468994       5.54232999       8.55484995       1.89472697      -0.87870910      -3.19291479
Hf       3.25152994       5.60785996      11.58690006      -1.52104440      -1.26280219      -1.05471565
Hf       7.21719005      10.92880003       1.39271002      -2.82417815       2.53517345      -5.10871224
Hf      12.02347276       9.73156997      11.69877477       0.13609581       3.78138506      -2.47860929
Hf       5.21389999       6.83218004       5.80954994      -1.68196187       1.08933625       1.99141086
Hf       5.04290005       8.93332997       3.12347005       1.31111590      -5.82496194       1.46681746
Hf       8.67109000       2.44576004       4.22655998      -1.44928665      -0.35766874       5.63782298
Hf       5.24654997       0.79155104       2.98503001      -2.55508527       4.74151596       3.14012316
Hf       9.29395004       5.83135999       5.52863005       1.97827734      -1.58976811       1.96244443
Hf       7.31801999       6.22577999       8.74499996      -1.00906575       0.69837983       3.46163615
Hf       9.52944995       8.29665005      11.90156774      -2.61167937       0.12073575       2.71601328
Hf       0.16401798       8.35270994       6.70255003      -1.04282755       0.74859180       5.14468710
Hf       8.20205001       3.71844995       8.07798996      10.03599384      -5.32978607      -1.32765664
Hf       8.39718000       9.51302994       4.33707002      -2.91009541      -2.40683595       1.65278490
Hf      10.53399996       3.39918006      10.37110002       0.15101840       0.95452047      -1.43704752
Hf      11.78112180       7.84938000       3.25377999      -1.33058650      -4.42410938      -2.99438011
Hf       2.81129002       3.07534998       5.29762999       1.14413026       1.17091395       0.94326087
Hf       0.60356702       4.34236998       1.73545003      -3.55579060       1.34561390       3.21353248
Hf       8.33852998       1.73932005       0.76637195      -2.72061778       7.30456778      -0.72227757
Hf      11.70328281       3.27912996       6.88424997       1.16147188      -0.43817716       3.27277156
Hf      10.78070000      11.28339999       5.46335995       3.36200504       0.03792642       1.36225043
Hf       6.17407002       9.85615002      10.21649998       1.13904738       0.07409261       2.90386533
Hf       8.16494004       0.05288329       6.65183996      -4.65549355       3.92003328       2.43908930
Hf       0.39812094       1.84223999       4.03731003       0.90669997      -0.58916213       1.90070734
Hf       1.18932997       0.80249201       0.86344603       2.80129398       1.80504813      -4.05171493
Hf       0.98742202      11.90181678       8.09969005      -3.55467060       0.44501021       0.74231863
Hf       2.03609997       2.39964002      10.08700003      -5.30342373      -5.09361661      -0.22795060
Hf       6.56055995       6.69060001       0.49745097      -0.02354103      -4.40213788       3.93728613
Hf       2.28565002       8.18791003      10.39029995       1.54088253      -1.69487253      -5.80240352
Hf       9.14449003       5.18115005       2.08030004      -1.71466572      -0.41530260      -6.44037843
Hf       3.32387002      10.31910006       0.38389005       4.01208588       2.65145522       1.95544888
O        0.97458000      10.38609996       9.75209001      -0.28297230      -1.03200067       1.50226111
O        5.90629996       5.22048996       5.16596996      -0.45933798       0.90648600      -0.65527554
O        7.45693005      10.74150003       5.53362003      -0.09263876      -0.83176040      -0.88769490
O        0.77937703       6.38742004       2.28921006      -1.67145098      -0.30799449       1.62760878
O        2.81957005       3.91792999       9.55627997       2.31944994       4.60913647       0.30883503
O       10.53470000       4.71878998       6.73470000      -1.52952149       2.35499725      -2.35312614
O       12.03103854       4.41686004       9.19942996       2.70716477      -0.43968353      -1.70922930
O        6.56120002       4.31332003       8.52234003      -4.57482405       2.93154248       0.88738688
O       11.73867273       1.20378005       7.13098999       0.76377347      -2.22746994       2.07272691
O        9.69260002      11.39539995       7.21705000       2.78219610      -1.92293587       0.13422927
O        0.43263801       2.14490996       1.94329994      -1.57664489       1.01982760       2.92126153
O        1.52353995       3.60577994       3.68527997      -1.64535374      -0.73898334       0.12746745
O        2.43620000      11.76659995       1.83458003       1.89558452      -2.05892707      -1.70938697
O        1.37775006       7.62874997       8.62858000      -0.75200438      -0.39878367      -0.85953916
O        1.50899005       6.59267006      11.31750773       2.24606780       1.69300822      -0.72141187
O        3.81064002       8.98890996       1.71138994      -0.90007296       2.05453398      -1.77557696
O        0.46605499       7.88709005       5.01644998       2.79291778      -1.08642169      -3.47830388
O        0.05405046       2.36106001      11.09240001       3.33963941      -1.30650255      -0.72080196
O        3.78103996       5.86115996       7.28662003       0.31965488       1.54871835      -2.07676064
O        6.00447004       7.43976003       2.20804995       0.54961542       4.19708720       1.71792829
O        8.81694999       0.16853698       1.27507001       1.34703835      -6.71484131       0.91414972
O       11.43549998       8.21808995       0.95288496      -2.73059563       2.22526635      -0.57746352
O        2.43335999       0.86080400       8.54891005       0.64495661       2.73218691       1.68516525
O        7.28991996       4.78851995       1.04771996       1.11395868       1.02314690       1.36235996
O       10.53579998       7.50121996       6.63223998      -0.63363281      -0.30560707       0.00415218
O        4.51679003       3.10184004       6.51265003      -3.17424229      -0.96267562      -1.07316651
O        6.44895005       7.65165999       8.05693004      -0.98230515       0.77933484      -1.33760335
O        4.52081997       6.16254004       0.85874904      -1.15576386      -0.85914029      -3.35759968
O        8.66771999       6.70058997       0.42385496       1.28176694       0.02411374       2.21422358
O        6.85903005       6.93676005      10.74839998       0.17938797       0.99089397      -4.96621662
O       10.52110002       4.28629997       0.59612997       1.51527632       1.20271761       3.01037179
O        3.52175995       1.86288997       3.74870995       2.54884171      -1.26113262      -0.68864414
O        7.55472994       9.41838004       0.05883415       1.66311298      -1.00497586      -1.04974784
O        3.56400996       6.44556005       9.58854001      -1.39432825       1.02989233       4.55232776
O        6.40404995       0.98805703       1.51311995       0.60372631       1.00889816       0.11587660
O        0.04526921      11.53510001       0.27743500      -1.76197049      -2.58967167       0.05776813
O        9.18386004       2.23310994      11.25109997      -0.30470899      -0.62495531      -0.47820436
O       10.45389997       9.21449999       4.62412997      -1.54339718       3.43659200      -0.24663425
O        1.88635997       9.09429996       0.07042085      -0.51552412       0.51372442      -0.43083659
O        9.16463001       0.34688304       4.89124997       0.66412745       1.60351019      -0.98720602
O        4.13160997       7.65805005       4.37666005       0.99209112       1.01488650       0.76522254
O        1.61440004       4.50489998       6.41250002      -1.53357827      -1.52469646       1.94906461
O        8.45573995       3.58554001       5.88987995      -0.20323099      -0.23448530      -1.66683758
O       10.07080004       6.63087001       3.37117998       3.27160746       2.64806565       0.08416543
O        0.25191702      11.82192982       4.33560997      -1.54830480       2.06919061      -0.47215087
O        7.30269996       1.98682996       7.50660000       0.47239954      -0.85052734      -1.49758020
O        8.46217998       5.18753999       3.81386998      -1.16234164      -2.85635518       2.40707379
O        6.79532995       8.32324006       4.92721998       1.33051865       0.03445261      -1.29158495
O        2.62058002       1.05823004      11.27626582      -0.32021976      -0.50241289       3.16556714
O        8.28573003       9.90908003       2.42818997       2.14688083      -2.91132304       4.55980072
O        4.33335005       9.46765006      10.16769999      -4.83244032      -1.22927504       1.87438622
O        1.69872001       1.69873001       5.94570995      -0.91250361       1.04441383      -2.89618254
O        9.90131001       2.64844005       8.51545995       1.21890277       0.04947123       0.45362897
O        9.27691995       4.79489002       9.66403995      -2.97561978       1.72780086      -1.03625385
O        5.54042003      10.95100002       2.89115000       0.91076143      -0.87651933       0.52284153
O        6.50793004       2.20837005       4.50099997       1.56779025      -1.27013892      -1.36291297
O       10.17609996       9.77161003      10.90710005       1.67757885      -0.59966785      -0.51600517
O        1.67481996       4.32714003       0.37505401       4.84596068      -0.25254655      -3.23977316
O        9.06606999       2.63422999       2.43516000       0.47556130       1.42255776      -1.66320538
O        7.97757994       5.63098001       6.92903001       0.07772282       1.47567504       0.74027918
O       10.81240006       2.49672000       5.23750005       1.10464563      -0.22863799      -4.29932817
O        0.43464998      10.49610000       6.91026000      -1.53232696      -3.25633759      -2.94376926
O        6.60093997      11.31020002       9.31093003       0.74644195       0.17876105      -1.64192983
O        5.60501995      11.11370006      12.01368897      -1.34270257      -2.41055551       0.28886033
96
Lattice="12.04251838 0.0 0.0 0.0 12.04251838 0.0 0.0 0.0 12.04251838" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.46669666 stress="0.0406148967755553 0.001692095874327715 -0.008461266188762003 0.001692095874327715 0.027999073446472303 0.010701876857645383 -0.008461266188762003 0.010701876857645383 0.027600840678800653" free_energy=-2685.46669666 pbc="T T T" config_type=melt 
Hf       6.18633996       3.16912997       5.79196001      -3.60221040       2.73139741       1.65397622
Hf       2.80997005       6.05505001       7.92161002       0.00081431      -1.26772020       0.01804944
Hf       2.97449000       5.91091998      11.51820002      -0.35076003      -1.63839493      -3.92937412
Hf       7.01039998      11.03870005       0.97107496       0.86796301       1.88921724       1.25680998
Hf       0.05650879      10.31440001      11.49490003      -1.77072637      -5.93407413      -3.90040046
Hf       5.07577000       7.41100001       5.29425994      -1.46992426      -3.27122250      -0.78762057
Hf       4.58683003       9.64968997       3.06069998      -3.11707955      -0.71291982       1.87461319
Hf       9.09962000       2.46862005       4.74652996       4.15083684       2.89599458      -0.95154305
Hf       6.18632996       0.76781797       3.66920000      -5.36980260      -2.29011063      -0.49601861
Hf       9.76572999       5.29696000       6.03105999       2.33143992       2.77996819      -0.63917559
Hf       6.97279998       5.79213005       8.18184005       1.64054995       5.56194891      -0.44401141
Hf       9.18220001       7.97268005       0.13378299      -1.72828135      -3.11982737       1.61324407
Hf       0.12443594       8.41286998       6.69540997      -1.52512534      -1.01348647      -2.74695520
Hf       8.50331002       2.81272995       8.58645999       1.17760193      -1.27323742      -2.62187357
Hf       7.77412000       9.28011002       4.48600994       5.52305411       0.05692627      -1.79841589
Hf      10.61949999       3.43607997      10.54719996       4.72292751      -1.01327820      -2.66669386
Hf      10.95889994       7.23488998       3.20980996       1.03990993      -0.39068696       4.56459952
Hf       3.55184000       3.60211005       4.45970005      -0.32414738       1.29602320       2.44768441
Hf       1.07261001       4.92439001       2.12846996      -7.64795422       2.66055356      -1.25498990
Hf       8.81398002       1.96968996       0.72321597      -1.87390031      -2.37240084       5.57160477
Hf       0.60785298       2.97833999       6.78354001       1.38355622       2.53282001       1.33913993
Hf      10.24050001      11.27229998       5.50435998       1.60735984      -2.31789751       0.22949393
Hf       5.94464999       8.54160005       9.60923000      -1.23844842      -2.23802052      -2.04079775
Hf       7.51146002      11.48770005       7.76291997       3.81676892      -1.56125636      -2.70304732
Hf       0.53722698       1.39151998       3.90025005      -0.83791913       1.66199625       5.87729766
Hf       0.93723296       1.43856998       0.68276298       1.79088034       0.05007149      -3.15481279
Hf       0.26178604      11.51403643       8.18466004      -0.78298518       4.22749414      -0.16202649
Hf       2.58246002       2.31780003       9.58023005      -0.84401179       2.72155310       0.99387610
Hf       6.18436005       6.71085004       0.68919598      -1.03940252      -3.75589475       1.64853797
Hf       2.46437000       8.85672000       9.67299995      -1.87828458      -2.85874675      -0.05179484
Hf       8.73448001       5.40026000       2.67009006      -0.69570536      -0.56533036       2.07465664
Hf       3.10903997      10.94099994       0.55032804       4.55428109      -2.97019921       2.22802211
O        0.59248697       9.98383999       9.46606998       0.25363614       0.83139936       2.12313201
O        4.73878999       5.11750997       4.75779995       1.04503270      -0.00769463       0.17042069
O        8.20343000      10.14979998       6.09444001      -1.34194220       2.51986509       0.61665777
O        0.69326502       6.83224995       2.53973004       0.47607893      -0.41929727       0.04865788
O        3.37452006       4.67663000      10.07409999      -2.16021758      -0.21056024      -2.09855060
O       11.35059995       4.38074003       6.75384002      -1.34376596       0.70860573       0.00735690
O        0.83858402       3.05906003       8.87108997       1.67562628       0.80763296       1.09803620
O        6.71645005       4.01399994       7.59151002       1.25793661      -1.41043073       0.15750461
O        0.03153321       1.29764000       7.40401005      -0.45613682      -1.89185959      -1.26340105
O       10.20789995      11.49788441       7.52233996      -2.39099808      -0.01362755      -0.59257808
O        0.25639702       2.25635994       2.24779001       0.64988763       1.14541845      -0.35081759
O        2.53161001       4.48151002       2.99806997       4.35841415      -1.96952087       2.55804055
O        2.84085995       0.69694004       0.82779103      -2.00460054      -0.77435568       1.19684087
O        1.49124998       7.73973006       7.85024003       3.74453843      -1.48600072       2.06463810
O        1.90047005       7.67127002      11.05360002       0.60460992      -1.71286780      -0.03272308
O        2.81178004       9.39043996       2.38297004       2.09163782       3.00354436      -2.78175700
O       11.45860003       6.76078001       5.53479997      -0.35380349       0.84623444      -1.31542547
O       11.95197225       2.29460999      11.47819995       0.39201402       0.66613634      -0.33750030
O        4.20073003       6.63351997       6.72670004      -1.40276084      -0.64235702       1.93304247
O        5.58119004       7.60732004       2.25631996      -1.08509805       2.63946327       0.19201025
O        8.73404997       0.08238624       0.36450198      -1.76136805      -2.85632397      -0.96027722
O        9.66931000       8.20945005       2.19918002      -2.11701494      -0.98846520      -4.40443559
O        2.18106000       0.56838206       8.80389995      -0.57669341      -0.60461613       1.10452044
O        6.98309995       5.36794004       1.87969995       0.76280729       0.46159692      -0.58890836
O       10.81489996       8.36931003       7.75798001      -1.46741548       0.31720995       1.36167921
O        4.62983001       2.91699998       6.72348999       0.36880900      -0.21887253      -1.99165612
O        6.09621002       7.72234006       7.88814000       0.13668087      -0.32815337      -1.44629607
O        4.67142005       5.43102995       0.22552795       1.12688603       2.89895533       0.86712610
O        8.91664995       5.98972995      11.91498137       0.55826573       4.24887938       1.61842469
O        6.71368003       6.53379997       9.86364000      -0.20378295       0.92694575       2.88235307
O       10.66540004       5.33116002       2.28404003       0.50799861       0.53651137       0.94627876
O        5.07265003       2.36764004       3.92261999      -0.09504490       0.90096661      -0.82872167
O        7.10891994       8.36100996      11.97556222       1.83077453       2.19139434      -0.76624482
O        3.81170996       6.98035004       9.48168997      -0.31963874       2.42233192      -0.23744723
O        6.90824004       0.89464303       1.83700995      -0.31858323      -0.76448422      -1.08271301
O       11.78272043      11.90294234       0.14829205       0.86182831       3.62495283       2.24994876
O        9.58059000       3.45570000       0.03151045      -0.27497959       1.25660581       0.37315141
O       10.10370002       9.48743004       4.19022004      -2.04063666       1.40241283       2.47207812
O        1.92571996       9.81395004      11.69360435      -0.36298803       1.74521328      -0.09927817
O        9.07072001       0.68358404       4.73473997      -0.46533778      -5.41070539       0.25034944
O        3.90729998       8.84615004       4.79142001       2.25315041      -0.18115194      -0.99022219
O        2.31197001       4.43719006       6.69416995       0.03596263       1.56357427       1.56672355
O        9.17788999       2.91802997       6.76755995      -1.06992482       0.76464244      -2.17844001
O        9.21089998       6.58257000       4.39189995       0.74094554      -1.11688490      -2.93260506
O       11.89426041      11.73961833       4.45956999      -0.43428445       1.37508849      -0.98636225
O        7.44903004       1.20023999       8.44215004      -1.82624450      -1.93325182       0.85156276
O        8.16778005       4.32744996       4.37421997       0.66803235      -1.68747444       0.58382846
O        6.90661996       7.65596001       4.68148001      -0.56647874       0.40126291       1.03566551
O        3.11767000       2.56249003      11.49590004      -2.83212380      -1.63358779      -2.46226855
O        6.70957004      10.52469996       3.15182005       0.92996337      -0.12890967      -1.38223528
O        4.14961002       9.72600004       9.80202000       2.25323642      -0.65471958       0.12737890
O        1.98779998       2.51779001       5.22254000      -1.94729968      -2.32369187      -2.83388008
O       10.03360004       1.88705998       9.45067001      -0.63712904       0.55111443       1.18531248
O        9.19168000       4.18571000       9.63893997      -2.74448356       4.14639057      -1.11666520
O        4.27168997      11.56869538       3.79732999       3.42959117      -0.05699052      -1.68653460
O        6.60701005       1.35413001       5.42425002       3.14194499      -1.80141588       1.72532203
O       10.34239995       9.36091002      11.56739996       1.51854264       0.17789594      -0.34360710
O        1.34703998       5.00954000       0.30708904       1.18952782       0.20926110      -0.74650666
O        9.48214000       2.32092001       2.49308996      -1.90308551       0.17225588      -0.03581928
O        8.77957996       6.30456004       7.29121995      -2.06945803      -1.70495459       0.88356023
O       11.13770003       2.59521004       4.74725998       0.84363327      -1.22011442      -0.41218310
O        0.28482904      10.53239994       6.66968004       0.83472352      -2.24657316      -2.43990571
O        7.09160003       9.89947998       8.59282001      -0.84762236       0.92370404       2.56598294
O        5.22198002      10.54550003       0.26478897       0.36694953       1.51118765       1.86632680
96
Lattice="12.04433944 0.0 0.0 0.0 12.04433944 0.0 0.0 0.0 12.04433944" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.01093283 stress="0.043761970378141224 -0.0005716159055814379 0.010617631027162221 -0.0005716159055814379 0.046976795630945214 0.00472693329292151 0.010617631027162221 0.00472693329292151 0.04314570519415234" free_energy=-2687.01166417 pbc="T T T" config_type=melt 
Hf       6.21414999       3.69488995       6.01745003      -5.23267238       1.36259712       6.42893750
Hf       3.14299001       5.95661997       7.64058002      -0.96896951      -0.23358128       1.46815854
Hf       3.05071001       6.07296997      11.13600004      -3.42559204      -1.41656869       0.10685085
Hf       7.12321999      10.82519996       0.65601603       2.10472268       1.38591088       3.76101828
Hf       0.00398391      10.23270000      10.94660004      -2.73451596       3.35313505       2.77283085
Hf       5.08142997       6.98714003       5.20662004       3.62139771      -1.47111951       2.50708321
Hf       4.32931999       9.07485994       3.40518998      -0.48230393       2.15892297      -4.50701756
Hf       9.29998997       2.17774003       5.02539994      -0.97605548      -2.56983439       0.16371163
Hf       5.88265002       0.63293606       3.42945005      -1.58751977      -1.28768755       0.42708132
Hf      10.21600004       5.91813999       6.67779997      -3.36902612      -3.32099202       5.81752120
Hf       7.13294002       5.35195005       8.99884005      -2.02061281      -1.47286795       2.23500380
Hf       9.63052000       8.06641005       0.84992399      -2.28502437      -0.62473653      -1.38966691
Hf       0.09306035       7.77528005       8.01809996       0.16338640       5.72718613       0.45743483
Hf       8.12489001       1.77143002       8.81445000       2.52539652       1.67310775       1.28978149
Hf       8.10570001       9.67623995       3.91360997      -1.33637032       1.15171222      -1.88651043
Hf       9.11343001       4.35782002      11.67530004      -2.25723065      -2.20366355       1.04724242
Hf      10.97830001       7.55539004       4.28632001       1.57549539       0.51959987      -2.70855923
Hf       3.72472004       3.14640000       4.05406997      -0.48623502       1.65695646       5.55542205
Hf       0.60387006       4.93824999       1.86598001       2.05789553       0.05549473       4.59812093
Hf       8.99649995       1.36853000       1.72560998      -3.25600487       2.69012940      -2.52059418
Hf       0.52160204       3.21296003       5.77108005       0.72993771      -0.50161807      -0.71611246
Hf      11.22790004      11.25440000       4.32283001      -2.52959190       1.84359748       8.02442658
Hf       5.67677998       8.77223002       8.45671000       1.60024866      -0.68418243      -2.98626811
Hf       8.94856999      10.79250006       7.47500997      -1.52915570       0.71474820       5.76073897
Hf       1.28880996       1.39629003       3.10378002      -1.22554376       2.53098305      -1.21012799
Hf       0.31529298       1.89452003      11.60415340       2.28385546       1.81529820       3.07878672
Hf       0.06621653       0.08712586       7.93581002       3.33820260      -0.35202247      -4.34873806
Hf       1.45932999       3.30421999       9.11651999       2.70239193      -1.62338002      -0.66690000
Hf       5.94839995       7.17001996       0.99564905       2.46117205      -2.58458018       0.45131430
Hf       2.65151002       8.76760005      10.00070001      -0.13337780       2.57503159      -2.49174230
Hf       8.99539994       5.18046997       3.07540994      -0.93327840      -1.83313186      -2.54302532
Hf       2.71009995      11.07589999       1.20788995      -0.59804959      -0.69454863      -1.33094340
O        0.61528002       9.92013000       9.08191997       1.79811799      -1.91130694      -0.92065229
O        4.52718006       5.13151997       5.22833995       1.05301773      -1.18834074      -0.33165124
O        9.29498000      10.48329995       5.74500996      -0.89659311      -0.77939769      -5.77004467
O        0.53324398       6.93749002       3.51100998      -2.22683893      -0.16240947       0.79020676
O        2.47128997       4.93140001       9.48299997       2.38053696       1.19951912       0.40094740
O       11.21759996       4.29289995       6.67590997      -0.94195454       0.37390195      -0.59492501
O        0.17989498       3.57832001      10.34710003      -3.15876576      -1.30416161       1.84064661
O        6.90707999       3.13120005       8.79515003      -1.81090352       1.80175553      -1.92465638
O       11.37360005       1.68926004       5.61683000      -1.86759046      -0.10015519      -0.41124900
O       10.79399994      11.50960004       9.08265998      -2.45734023      -0.11496945       0.38356059
O        0.91013196       3.22826995       1.09573005      -1.28864663      -3.06131828      -1.61251935
O        2.66824996       4.27677005       3.13067997      -1.99139286       0.77538542      -1.94489453
O        2.60513004       1.02230005       1.59595001      -0.64594906      -2.34526396       2.48366503
O        1.69114004       7.42711000       7.14252996       3.06906820      -2.68613304       0.41082198
O        1.44168997       7.36341002      10.35099998       0.14763081      -0.42645987       0.40328650
O        2.44554001       9.90727002       2.65709004       2.55191406       0.70755369       0.54350364
O       10.71550000       7.83987999       6.46586006       1.98901467      -0.38495450      -0.73208208
O       10.47430005       1.70833996       0.64253395       2.18338590       0.68567532      -0.51409663
O        5.54257003       5.02378997       7.69163995      -0.29300779       1.16067834      -0.19563052
O        4.46956006       7.64366999       2.20252005       1.50037159      -0.05468009      -0.19716233
O        8.49670997       0.06203028      11.96120158      -2.51878444      -2.08409262       1.83153287
O        9.38193002       7.64037996       2.81742995       0.54332968      -0.20742700       1.36233613
O        1.00512000       1.84091995       7.76996995      -0.79798187      -0.27493867       0.58386564
O        7.49135005       5.63801997       1.77019005      -0.58151481       2.16875597       1.56617926
O       11.23569995       6.54449996       8.86416000      -1.59056909      -2.88885722      -0.59252428
O        4.87140005       2.43459002       5.89768003      -0.68533204      -0.27953140      -1.44904182
O        4.55823000       7.70217995       6.96250996       1.33023439      -0.96008969       0.33154483
O        4.85167998       6.63593998      11.55868746      -0.91428291      -0.28868534       0.96978711
O        9.58612999       6.41171003      11.81421644       0.86467348       3.31563541       1.65657361
O        6.43790997       7.59333995       9.60494999       0.45503118      -1.76088368      -0.20485007
O       10.68300003       5.40702002       2.04899001      -0.92309057      -0.76403890      -0.09885767
O        4.99358000       2.24971001       3.15528005      -0.35701761       1.28451616      -3.08397545
O        7.14367995       8.62419003       0.67005394       0.65881214       0.05753611      -1.54574135
O        3.67449996       7.06561999       9.40359995       0.00309723       0.84967028      -0.89631756
O        6.91561003       0.68807998       1.91287994       2.59670986      -0.95753133      -4.25464520
O        0.47624595      11.81102240       0.21953796       0.70059083       0.39474410      -2.65337116
O        7.85315996       3.13963000       0.66368899       3.85146257      -1.26463238       1.77596453
O       10.97199998       9.50043006       3.95464997      -1.17052073      -3.83562123      -0.85000593
O        1.70006995       9.65157002      11.59641347       3.52491490       0.03757003       0.98335472
O        9.69035002       0.37258598       3.95824003      -1.28188857       1.89810873      -1.66358890
O        3.60935996       7.73133002       4.54396999      -2.40829275       2.03491836      -0.69668709
O        1.61716997       4.44902000       7.12374994       2.81621851       0.52015961       0.45241123
O        8.87517997       1.57602000       6.97659004       0.59965799       1.33395911      -0.84096181
O        9.77353003       5.78248002       4.85233001       0.00334539       1.48680033      -1.67603876
O        0.28330804      11.62000845       3.01288995       5.37633846       4.19819242      -3.88347904
O        7.69475004      11.96594018       8.42936995      -0.70406254      -1.19464103       0.36776967
O        7.69117997       3.87410996       5.04894000       4.44603116       0.51728027      -2.24458906
O        6.47096999       8.43496996       4.36085002      -0.76266095      -0.66907493       0.09225711
O        2.25779995       1.98038003      10.81660006      -3.53334250       0.39274637      -1.89835604
O        8.53472998       9.94784005       1.98135996       0.06549101       1.15924429       1.17522635
O        4.06348997       9.77190995       8.78470000      -0.85522849      -0.39868420       2.26776060
O        2.22459997       1.83264995       4.77162005      -0.18993490      -0.15059091      -1.79344735
O        8.97641999       3.19144005      10.17789994       2.07813615      -2.25776159      -1.82387593
O        7.54617998       5.02709000      10.98610005      -2.59520691       2.34937440      -3.02002940
O        6.49288997      10.82200002       3.25822001       0.66730085      -4.92073099       2.31336932
O        7.12748995       1.23914995       4.46914995       4.72621557       1.95792175       3.65060482
O       10.44399999       9.73488999      11.95142302       0.54076167      -3.07172554      -0.00452098
O        1.89008001       5.97167997       0.92846994       1.20721839       0.33618121      -3.49052901
O        9.21638997       3.11704000       3.27102001       0.80182745      -0.15479971      -0.93125122
O        8.47587001       5.46513998       7.70975006       2.13512415       0.97350002      -1.59032709
O        0.24754598       3.45866998       3.79105003       0.49918049      -0.87338922       0.14331421
O        0.27715097      11.34379995       6.16559998      -1.35246856      -0.34774122       1.02096789
O        7.83715002       9.29651000       7.70682003      -2.00776986      -0.27751120       0.43435811
O        4.95265996      10.18960005       1.23764994      -2.15280066       2.09135053      -0.54449982
96
Lattice="12.04553831 0.0 0.0 0.0 12.04553831 0.0 0.0 0.0 12.04553831" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.31255755 stress="0.059685700589146934 0.005019701782930923 -0.014901977990465507 0.005019701782930923 0.055440607500343825 0.016500895429867952 -0.014901977990465507 0.016500895429867952 0.045909017467295705" free_energy=-2689.31255755 pbc="T T T" config_type=melt 
Hf       6.31848001       3.76893005       6.54329999       2.99063221       0.12130469      -1.19075718
Hf       3.60567000       5.63802996       8.17801999      -4.78482914      -1.18878933       0.21347891
Hf       2.93120996       5.90143999      11.53140004       3.30742807      -5.14501496       1.38641055
Hf       6.65127005      10.92090000       0.73077306       4.85061663       0.49570006       1.08668129
Hf      11.84365232      10.61859999      10.45079998      -3.91467874      -3.03423677       7.26298900
Hf       5.35581999       7.12057001       4.67592005      -0.32606581       1.14243532       1.12022733
Hf       4.56779003       9.45893000       2.95446001      -2.33156556       0.65181465      -5.44649880
Hf       9.14773003       1.62771998       5.19588005      -2.95262467       0.84599669      -2.19509823
Hf       5.93597997       0.87454402       3.73924996       4.28525201      -3.68993526      -2.17600853
Hf      10.08380001       5.59678002       7.22484004       0.15539043      -1.69207821      -1.47367264
Hf       6.80530996       4.90324996       9.35953998       1.61444532      -0.16004592      -0.69998200
Hf       9.38940003       8.07263996       0.61966706       2.22798757       6.51129887       2.87233427
Hf       0.51830795       7.41953003       7.87695995       0.32262938       0.40269926       0.11878937
Hf       8.49256995       2.09198995       8.83217005      -1.05668603      -2.05137971      -4.56315104
Hf       8.00630000       9.41402002       4.00560994       5.33722401       2.46284917      -2.50064476
Hf       8.72852000       4.72008996      11.68183328       2.59064763      -1.73873551       1.97228518
Hf      11.30329995       7.72290004       4.31663995      -1.46244698       0.92844766      -0.79896672
Hf       3.88090995       3.36168003       4.59175005      -5.82978277      -2.16015148      -3.35119619
Hf       0.73255905       5.03859001       2.27007999      -1.46612334       0.28191339       4.83125126
Hf       9.17291002       1.33177001       1.50006004      -1.13109729      -3.65916010       4.04179043
Hf       0.34816400       2.75691005       5.84653004       0.95570186       0.52457121      -1.42257770
Hf      11.41570000      11.60592434       4.20688004       2.78568628      -0.31496683       0.32468548
Hf       5.74542003       7.95974002       8.41992005       0.02414143       7.55201094      -2.14203252
Hf       8.29970004      11.01200005       7.36517996      -0.01462061      -1.76221142       0.48794226
Hf       1.54240998       2.07946994       2.41251004      -0.71265807      -1.03275532       1.67362601
Hf      11.34070002       1.85646005      11.31550003       3.93085672       1.88455235       1.79767362
Hf       0.22699299      11.93603437       7.90184001       2.47526063      -3.07021742      -2.58918310
Hf       1.03039004       3.46146997       9.11726000       1.01132058      -0.94101296       0.10992577
Hf       6.57743006       6.61664997       0.78469900      -5.28371585       0.78089055       2.55530197
Hf       2.70531998      10.18650003       9.66625998       1.06174908      -3.09678376       0.60933438
Hf       8.99705998       4.81609001       3.26883001       6.31690204      -0.07178566       0.85483333
Hf       2.90542997      11.16950004       0.93050097      -0.00765269       0.99274440      -1.62883001
O        2.18966000      11.46879998       8.55930994      -1.48817648       1.51630550      -0.23313365
O        5.39021999       4.76333995       4.75308004      -0.02864745       2.55071503       0.62966432
O        9.20224994      10.43430000       5.27639002      -2.32616086      -0.36746065       1.38868004
O        0.75042102       6.74087994       3.51419004      -1.58305734      -0.07267031      -0.03887724
O        3.05357998       4.32613003      10.06900002      -0.57753666       2.98233633      -0.75855933
O       11.03350001       3.83072005       7.41075003      -0.60943244       0.54580096      -2.45145675
O       11.47840004       3.51631005      10.25119999      -3.26696091       0.47910941       0.56734215
O        6.65083003       2.92393999       8.33836995       3.39966420      -1.45581280       1.75537650
O       11.04000002       1.32109996       5.37510995       2.49441187      -0.66083592      -0.38203635
O       11.05839994       9.98085005       8.97630997      -4.86439633       1.76707771      -5.31412818
O        0.12223198       2.56840003       1.22196999       0.22366583       0.37135319      -1.67733314
O        2.38561995       4.26725999       3.09380003       2.18318784      -1.78771410      -0.00593807
O        2.76369001       1.02520998       1.07910003      -0.10881074      -0.78129378       1.10356085
O        2.33580996       6.73303998       6.89395994      -2.82816704       1.12221137       3.61561668
O        0.83012104       9.24941003       9.36550999       6.27717631      -2.79523484      -0.39919884
O        2.65903006       9.96744999       2.36506002       1.63055583       0.09899040       0.40454563
O       10.71719995       7.54020994       6.63764004       3.53703209      -1.43430399       0.54970710
O       10.36690004       0.40941604       0.37904105       0.39105356       0.89361301      -0.21430596
O        5.50431003       4.81907995       8.08498001      -5.22108163      -0.08487509      -3.13973506
O        5.36654003       7.59946001       2.53647995       1.05402997      -0.29609960       2.33127721
O        7.57100002      10.92529999      11.19080004      -0.92782191       0.61420238       1.56582081
O        9.54402005       8.15112001       3.17488999      -0.35142654       0.01871006      -0.43214780
O        0.86761603       1.63543996       7.60699004      -1.07843241       2.37918413      -0.38058093
O        8.19893996       5.68409005       1.67645996      -2.47483013      -0.73800354      -0.43140578
O       11.65267236       5.80300999       8.59195997       0.67676872       3.64439519      -1.09214391
O        5.13482001       2.52299004       5.70445003       1.37246098      -2.14334343       1.31482617
O        4.85328001       6.88505998       6.86240003       1.33737277       1.22002730      -0.05193400
O        4.63930005       6.02834997       0.54003196       1.22821989       0.79487249      -0.41510045
O        9.48827004       6.51733005      11.73941734       0.38768984      -2.74804305      -2.59855693
O        5.46932003       6.71046002       9.69093996       0.51371385      -2.28846915       0.80945640
O       10.75419999       5.28864997       2.42604995      -2.45278612      -1.04244981      -0.52812500
O        4.30681995       1.56278995       3.28868997      -2.06982493       3.69481239       1.12417941
O        7.40361004       8.35678999       0.73060803       0.54585782      -0.05424065      -1.12461327
O        2.68537004       7.13061996      10.30769995      -0.63234934       3.61864486      -4.67287628
O        7.07272995       0.77609199       1.84776004      -0.29577826       1.11329610       0.18974033
O       11.13479997       0.32890499      10.09809999       0.45149830       1.58634637      -2.69786027
O        9.25176000       2.77894002       0.26755598      -0.08654077       3.49126317      -1.89864559
O       11.63948032       9.70115000       4.13499998       0.13111479      -3.29837411      -0.03813925
O        1.59782006      11.07419995      11.39879999       2.63200378      -1.70991530      -0.56043819
O       10.08629994       0.08899183       3.06600001      -2.13833803       2.14015005      -0.40298525
O        4.19866005       8.94080997       4.60264006       1.18311041      -3.82166220       4.17561641
O        2.07250003       4.20693003       7.52884004       2.29508409       1.19703732      -0.16488820
O        9.42778000       1.20023996       7.01885001      -0.88593053      -0.37974538       4.65233933
O        9.92460004       5.84719002       4.80415999      -1.02653410      -1.06511241       1.24718098
O        0.78818799       0.49377601       3.16845996       0.09935878      -0.73099912       0.18774702
O        7.70022998       0.35706095       8.52440004      -0.02587413       0.94652955       1.46603034
O        8.24643997       3.31603997       5.97332005      -1.38478941       0.31164882      -0.83244862
O        7.12811003       7.88722997       4.96896006      -2.66051988      -1.05611331      -0.32410009
O        1.37641006       2.13896996      10.35490003      -0.81384979      -1.91576671       1.01128626
O        8.11061002      10.53760001       2.36094996      -1.40579327      -2.70085516       0.15353667
O        4.69929996       9.56636994       9.10642997      -1.84227191      -2.16661933      -0.59873752
O        2.09326004       2.28693001       5.19765002       3.46330136       1.48709288      -0.26249813
O        8.63268004       3.86538000       9.92744001      -1.28586288       0.15552046      -0.06598678
O        6.82567005       5.40394998      11.31749995       2.83675334      -1.68532596      -0.05400190
O        5.73856998      10.99080002       3.15762994      -0.66563077       0.97685870       1.66822345
O        7.40336997       0.52602203       5.15014001      -0.00521526       0.67773098      -0.02047481
O       10.58840002       9.42564999      11.81647228      -0.57314809      -1.56583397       0.22704679
O        1.54321005       5.73847000       0.75937699      -1.06690751       0.52012269      -1.01741966
O        9.11085996       2.72360004       3.11316998      -0.79908250       1.90080895       1.35723310
O        7.94655003       5.36634995       7.78220998       1.41316202       1.19087363       0.67168575
O        0.28296800       3.21378997       3.81969994      -1.13484113       0.86793422       0.95356775
O        0.82281000      10.76290000       6.50059000      -2.65108256       2.36743957       0.89366245
O        7.34881995       9.57931998       8.30002997       0.53483397      -0.26655402      -2.55875816
O        4.89792005      10.13969998       0.55373195      -3.62451651       1.10074394       0.68365849
96
Lattice="12.04628215 0.0 0.0 0.0 12.04628215 0.0 0.0 0.0 12.04628215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.36531833 stress="0.06049081904690842 -0.006921605212578072 -0.014345894404902304 -0.006921605212578072 0.05104119584466727 0.004365103521800185 -0.014345894404902304 0.004365103521800185 0.07075800867284757" free_energy=-2681.36540263 pbc="T T T" config_type=melt 
Hf       6.17829996       3.69039998       6.11101003       1.04265598       2.86378901       2.77662685
Hf       3.24964001       5.38784003       8.73330002       4.92685523       5.27177991       1.31276467
Hf       2.43305001       5.95763002      11.81163515       3.69491963      -0.17726765      -3.63445491
Hf       6.93853998      11.09519999       1.15011999       0.62743426       0.00466227      -1.02452061
Hf      10.38429997      11.05489999      10.80959998      -0.74584913      -1.18934926      -1.12156390
Hf       5.33973995       7.17657006       4.73632999       1.06642081       3.18198728       1.82268180
Hf       4.42962996       9.36018999       2.58061997       3.07387696      -1.15669147       3.30751138
Hf       9.26728003       1.74011003       4.96944001      -0.23322708      -2.91306086       1.09990914
Hf       5.77534002       0.93853897       3.67463995       2.11914559      -2.21109483       0.67508411
Hf       9.96360995       5.44746997       6.83757997      -5.31792987      -2.05080396       1.66341933
Hf       6.94953005       4.81218001       9.30984002       3.52388285       3.34955725      -0.60074709
Hf       8.78488003       8.06543005       0.73663702       2.60840907       2.32717207       1.60370405
Hf       0.70443598       7.52601006       7.95142006       2.45521948      -1.06290376      -2.90568648
Hf       8.98329001       1.90230997       8.36578000      -0.09787074      -0.88788989       4.25208969
Hf       8.65416004       9.22585997       3.82530003       0.37931771      -2.15426538       6.91281599
Hf       9.61399997       4.65597996      11.91695314      -1.10294938       2.01788122      -2.13317482
Hf      11.13600002       7.75333003       4.40214998       4.60059108       1.73576077      -1.05771808
Hf       3.61678997       3.57337998       4.29231005       2.45399111      -2.26309116       0.65649566
Hf       0.64638001       5.30058002       2.85603003      -1.74631770       1.25956315      -0.95406839
Hf       9.43940995       0.95657599       1.93250000      -0.07332816       0.98340029       0.72445852
Hf       0.10316195       2.96206995       5.88655997       1.86278674      -1.63489016       0.28202375
Hf       0.01662363      11.55910002       4.06563998       0.18640795      -0.20277953       0.62771259
Hf       5.73599999       8.48779004       8.47547995       7.47246515      -2.09409961      -2.09541572
Hf       8.81201994      10.97009995       7.57133998      -0.50673344      -5.74878648      -1.03133253
Hf       2.16994005       2.09986996       2.15476005      -2.72692370      -1.93569161       0.72765773
Hf      11.18910003       2.05558999      11.58730001       4.13975257       3.72345790      -4.25051711
Hf       0.05991026      11.60217909       7.63472005       2.83604849       2.84501175      -1.48045360
Hf       0.82614102       3.70070003       9.37973002       0.71946428      -3.30996820       2.85879967
Hf       6.29082994       5.87032001       1.56732997      -0.78821584       3.05933208      -2.24008670
Hf       2.59535005      10.08480000       8.66639003      -2.94686490       6.97469439       0.89518128
Hf       9.41760004       4.56717995       3.89367003       2.22269004       3.06929141      -6.07715714
Hf       2.74454000      11.04610006       0.30475203      -0.02922728       5.30565619       2.39118865
O        2.15184003      11.75713211       7.71242001      -0.01010581      -2.23065689       1.82418299
O        4.95492002       5.16447004       4.38086998       1.28702066      -1.54928743       2.28062386
O        8.74421998      10.11950004       5.67337005      -1.60853903       1.04036946       2.06158442
O        0.88274794       7.16336999       3.35567006      -2.95797559       0.06926800       1.36879547
O        2.63282001       4.40650002      10.66299998      -1.43138271      -0.91162836      -3.53679694
O        9.93489004       3.33909004       6.47723002       0.71924284      -0.23728211      -0.42650929
O       11.49660006       4.10045000      10.76740005      -2.98767152       0.51210214       0.48885292
O        7.13142999       3.28540000       7.82456006       0.82475926      -1.97171061      -0.27266815
O       11.62530000       1.39822004       5.03373005      -1.13451338      -0.83187725      -2.20748778
O       10.75680004      10.58939997       8.58197005      -2.33402267      -0.92023120       1.07354504
O        0.66357005       3.01235005       1.41098994       0.58262763      -1.24723976       0.80713931
O        2.35905006       4.59629003       3.46789997       0.15683807       0.04705242      -1.62140552
O        2.58013005       1.01041998       0.72313904       2.38508996      -3.32044116      -3.22645075
O        2.85956995       7.04331999       7.48673002      -3.47661445      -1.16638462       2.59383223
O        1.32215006       9.29362994       7.63488002      -1.48924267      -0.84589824       1.44703996
O        2.89696004      10.06149996       1.87425996      -3.29118846      -1.39530389      -1.07189197
O       12.03272117       8.27665004       6.18151005      -1.67844133      -4.72028680       0.52109067
O       10.91589999       0.35345695       0.24198499      -2.07395415      -2.84150564       2.35118441
O        5.01565003       4.84139995       7.66763001       1.19217985      -0.64309227       0.82350181
O        5.25843995       7.05751003       2.64329003      -0.47686548       0.29094905      -1.08139709
O        8.14155002      11.11749994      11.64780005      -0.39682217       1.64945255       2.40711657
O        9.57023005       7.72478998       2.75136000       0.39311013       1.87757744       0.23147435
O        0.44823300       2.11303004       7.59031998      -0.30960768       1.46457523       1.52981993
O        8.09462999       5.44290997       2.29135995      -1.75587244      -1.35821106       0.75788082
O       11.35349998       5.53073002       7.93040002       4.45156636       1.07451774       2.37080838
O        4.98090000       2.40726000       5.55853994       0.31619229      -0.83884954      -1.19152674
O        5.55776995       7.73182995       6.68798996       0.18306283      -0.27210026       0.17559104
O        4.26888004       5.28170000       0.19403200       2.33068181       1.81757068       2.10441708
O        9.62015996       6.76006998      11.91119912       2.06865603      -3.64864672      -0.37028201
O        6.45904001       7.08423001       9.64262001      -2.04240947      -2.25989179      -0.79828732
O       10.71130003       5.23666003       2.51859005      -0.57916206      -1.35569387       0.02309374
O        4.71822997       2.15641003       2.71755994      -3.01668639       2.63711508       0.79931382
O        6.87227001       8.12964998       0.86603397      -0.86032303      -1.60730021       0.39368694
O        1.31871000       6.51669002      10.18710004       0.88776429       1.43873982      -2.84451960
O        7.36493994       1.00991994       2.23118997       0.36878639      -2.02096052      -1.84322423
O       10.62809997       0.97819003       9.59988005      -2.22364475       1.24143865       1.23450915
O        9.71217994       2.89249003       0.81218299       0.71896318      -2.08203741      -0.88475751
O       10.68369995       9.70056998       4.53813998       1.65162500      -2.09496734      -3.09713879
O        0.92230095      11.43039995      10.15390001       1.04806667      -2.94520267       1.23860944
O       10.19380006      11.87340511       3.43908996      -1.24329427       2.95227652      -1.91119710
O        4.07872995       8.69632998       4.47157006       0.88390325      -0.08561035      -2.80606831
O        2.48524004       4.11086004       7.93179004      -5.09398803      -4.33482444      -2.55875164
O       10.11960002       0.47759003       6.75908001      -2.41484846       1.43523251       1.16465701
O       10.17520000       6.11086005       5.05999998      -2.73881950       0.81471293      -0.52683105
O        1.42706004      11.94106209       2.42489997      -2.11924147       1.10196267       2.40165801
O        7.96120995       0.24581800       8.78108003       1.44498649       3.35819857      -1.83787794
O        8.01357996       3.52232001       4.76709005      -2.06189965      -0.44283020       1.67136165
O        7.11875995       8.02756003       4.23523995      -1.05621362      -0.53103176       0.28819643
O        0.87439999       2.09419002      10.49519997      -0.75101055       1.51043571      -0.47129640
O        8.21329997      10.32850002       2.52097004      -2.65459470       3.84634430      -6.03102756
O        4.38727005       9.77821995       8.62192997       0.91003301       0.73391201       0.98281605
O        2.25055004       2.19716995       4.56798994      -0.45165126       0.84220440      -0.90299412
O        8.53252006       3.21636998      10.37240005       1.09251225      -0.79799765      -3.43333292
O        7.91388998       5.29974003      11.19779998      -2.66795309      -0.77492141      -0.11855372
O        5.22152002      11.15420003       3.08146005       1.15290299       0.97131037       1.44977192
O        7.48862996       0.80225902       4.76491004       1.17746126       1.58247785       0.96258691
O        9.90396001       9.38823000      11.66610004       1.17536767       1.42657268      -0.26552983
O        1.20332999       5.69994005       0.96832401      -3.08186867      -0.85521474       3.73484654
O        9.82474004       2.48499996       3.17551996      -0.93646232       0.01543246       1.94410841
O        8.16273004       5.60495005       7.81418002       1.15609921      -0.80714073       0.43647310
O       11.93909614       4.58138999       4.82277002       0.20475628      -0.59055727      -0.43876069
O        0.56868101      10.98090004       5.79698996      -0.97470956       1.17779693       0.30022144
O        7.75311994       9.54268996       8.61633002      -1.33463095       0.67427063      -1.83209059
O        4.99700997      10.61930005       0.81368203      -0.74492211      -0.04741574      -2.61896400
96
Lattice="12.04625412 0.0 0.0 0.0 12.04625412 0.0 0.0 0.0 12.04625412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.86242707 stress="0.07719790208787448 -0.0040035638060909595 0.0010241285378266832 -0.0040035638060909595 0.06528901221125595 -0.004234415065058476 0.0010241285378266832 -0.004234415065058476 0.054881433506435054" free_energy=-2687.86242707 pbc="T T T" config_type=melt 
Hf       6.32943005       3.56070997       6.38559005      -0.46157757       0.93772538      -3.97855443
Hf       3.50389996       5.22045997       8.58604002       3.00072323       0.81336687       1.76222443
Hf       2.40141004       5.92058995      11.90331110       1.48201545      -0.40972322       0.55234693
Hf       6.87793997      11.21690000       1.14345995       0.10538088       0.94087723      -1.10559152
Hf       9.91846005      11.35499994      11.08800002       0.04745238      -3.41096569       1.12293154
Hf       5.21327004       7.56408003       4.65705004      -1.27662405      -0.67484012       4.67522489
Hf       4.46934001       9.23022996       2.38241996      -2.79094221       2.40236257      -0.04156698
Hf       9.32891999       1.66867001       5.05414999      -2.72463053       2.88715555      -0.88127164
Hf       5.61541002       0.94674306       3.61960001       2.02761314       4.07823073       0.87708615
Hf       9.87458000       5.50535003       6.95141996       0.81630127      -3.58707949      -3.68000189
Hf       7.14973997       4.96437998       9.14290004      -0.34253109       1.36526310       2.71013986
Hf       8.80656995       7.92048002       0.78251503       0.99561154       3.75138853       1.41131817
Hf       0.65594203       7.29982003       7.93589995       2.74398672      -3.27435328       1.55160719
Hf       9.01015996       2.04691998       8.41219005      -1.27246756      -2.50425284       0.42143838
Hf       8.66414998       9.32015995       3.91758001      -2.75960273       0.45932799       0.63227332
Hf       9.57844995       4.70899000      11.91539313       0.12562698      -1.93858163       0.84012454
Hf      11.35680002       7.64181005       4.53196005      -0.59984869      -1.07473854      -5.12086112
Hf       3.74316001       3.60240001       4.29617005       0.15667903      -0.51668835      -2.14897501
Hf       0.78987794       5.01667000       2.91494004      -2.85258312      -0.28943474      -4.42951124
Hf       9.50821005       1.00494996       1.87807004      -2.38591507       1.64017110      -1.20264744
Hf       0.14767900       3.00759995       5.86129997      -1.64138172       0.86340143       3.23309323
Hf       0.08489935      11.66190007       3.94322998      -3.19172858       0.44779338      -0.47744911
Hf       5.89925001       8.49033000       8.51814998      -3.95159703      -1.77707982      -3.43979580
Hf       9.08308003      10.66210001       7.49328998      -6.12010134       2.05357805       1.05292333
Hf       2.16655000       1.99746999       1.84440004      -0.06184283       1.01659591      -0.28515631
Hf      11.48379994       1.94724999      11.66590617       1.44087889       2.51755822       1.34702920
Hf       0.12374394      11.70299707       7.64400994      -4.54755237       1.14088442       1.00857433
Hf       0.82856003       3.92985996       9.54104994       0.23616811      -1.45275121       0.45946816
Hf       6.06493997       6.06057995       1.66761006      -2.35706562       0.05683623      -1.09275214
Hf       2.47455995      10.23620000       8.72288005       3.29390340       0.76735184       0.20661894
Hf       9.33492998       4.78169998       3.70459995      -2.06384504       0.16028672      -2.54303461
Hf       2.75716001      10.80459997       0.25237095       3.06714897       2.44047922       8.02563007
O        1.98286005      11.90412314       7.67702005       1.77967176      -2.00063841       2.05200932
O        4.89913000       5.16339000       5.19541003      -0.94533486      -1.33045241      -1.48532417
O        8.09229996      10.10280002       5.77718001       3.28691243      -0.17026755      -0.51787102
O        0.56490102       6.91681998       3.18967005      -1.53194590       1.63749905       3.72660286
O        2.76039997       4.37302997      10.40510004      -0.32630005       1.60095950       0.99423983
O       10.14450006       3.26384004       6.30109004       0.78769101       0.37256406       0.79020041
O       11.27319998       3.88975003      10.99980000      -1.68221792       1.06088643      -0.26707774
O        6.93053994       2.53517996       7.75697995       3.34538008      -0.79533990       1.98185139
O       11.48560001       1.62336995       4.90409004       0.63006321      -2.87705576      -1.27908124
O       10.66270003      10.00499998       8.44496995      -1.14716355       2.52249288       0.59435588
O        0.46770798       2.82990999       1.27079994       0.63998865      -1.61928409       0.24850512
O        2.67137996       4.42454999       2.43048006      -0.76930567       0.04204299       1.56986529
O        2.98928001       0.88173497       0.53923503      -0.36360549      -2.44798400      -0.33602531
O        2.69689995       6.78490001       7.81513999      -2.73212133       1.93121922      -0.54386080
O        0.74295899       9.44842003       8.01213997       3.58167801      -2.02478986       0.37683584
O        2.77118005       8.96277999       1.43615996       0.71730606       2.77080372      -0.59951557
O       12.01123614       6.73174001       6.05909995       0.37364215       2.75505296       2.20181808
O       10.85500005       0.01779376       0.67374699      -0.41308931       1.84773641      -0.44542789
O        5.54799003       4.65622005       8.09426001      -2.73677640      -2.15077209      -1.98833584
O        4.73074999       7.44448000       2.59913003       1.90589586      -4.87499557       0.51504746
O        8.31287001      11.94862839      11.75530914      -3.20802040      -1.18744178       2.93558643
O        9.24047000       7.90432997       2.66209001       0.44230449      -1.70200187       0.19772383
O        0.00899409       2.19412002       7.98174005       1.17694535       1.07208783      -1.47255433
O        7.47963001       5.02271999       2.55948002       2.07108907       0.38126795       0.57811509
O       11.47679998       5.42755002       7.99521005       1.44369908       0.80929562       1.78822336
O        4.95555995       2.35174996       5.26957002       0.07890607       0.66944643       0.55051674
O        5.48896001       7.77230002       6.67999002       0.27665971       0.62857551      -0.42822285
O        4.40797001       5.98462000       0.64065702      -2.88643207      -1.14132393      -2.04304999
O        9.89917002       6.60974000       0.08271139       0.08942792      -3.40130353      -1.33008066
O        5.99186004       6.62771000       9.20018998       0.73807938       0.77790111       1.82038273
O       10.87279996       4.73771995       2.13622994      -1.69425137       1.27313153       0.80211937
O        4.23346002       2.44222997       2.82950006       1.99287291      -1.15413003      -0.26964179
O        6.75726000       7.57744005       0.89378797       2.68183438       2.11778953      -1.22688432
O        1.08834003       6.11910005       9.82745999       0.20346360       0.87828573      -0.23705684
O        6.99415994       0.91659996       1.91488002       0.37604820      -1.37566679       0.40402376
O       10.11100003       1.14807006      10.38829998       0.56407669       0.09499285      -2.34663502
O        9.52674996       2.50134998       0.64780996       0.91493083       0.81078639      -0.18616689
O       10.74660003       9.49179004       3.91246999       1.75031957      -0.22321398       1.98672123
O        1.94618005      10.11069995      10.92049999      -1.45061183      -1.19936628      -7.98953604
O       10.12329997       0.07853110       3.59110002       0.76073969       0.91102985      -0.06025917
O        3.98140998       9.02916003       4.27115997      -0.02723322      -0.03846249       0.28376355
O        2.24166996       4.06496003       8.02931998      -2.04374447      -1.77767527      -2.52783705
O       10.04539998       0.72653103       7.31561002       0.45643861      -1.51456732      -2.14212048
O        8.98419004       6.31978004       5.01625994       4.13535784       0.33614294       1.11209686
O        1.08916002      11.73977513       2.26187996      -0.18984453       0.62430448       2.32242696
O        7.92314996       0.09703005       8.41046996       2.78676566       0.37974580       0.28733959
O        8.06484005       3.57167002       5.21109003      -1.46396415       0.76833748       1.34297805
O        6.70063995       8.36677001       3.93437996       3.04819638       1.35661646      -0.78508024
O        1.09126004       2.12039996      10.76300004      -0.78410204       0.97373439      -1.99061736
O        8.29402003      10.28739995       2.23949995      -2.58827140       1.86223895      -1.12319868
O        4.53016998      10.04900000       8.41139006      -4.44745612      -0.96943809       1.48822476
O        1.94813997       2.32949005       3.74983002      -0.84720586       0.81932662       4.58911685
O        9.03105997       4.04808997       8.92536999       0.65315949      -2.76077134       1.30412537
O        7.26994002       4.82092005      11.27270006       3.36655446       0.23293061      -0.82594433
O        4.97195996      11.33619996       3.22967000       0.51097161      -2.11191634      -1.65443270
O        7.31622004       1.15164996       4.69598004       1.59349834      -0.89652558      -0.36105912
O       10.02369998       9.43450998       0.18791096      -2.32921871       0.83550898      -1.91972635
O        0.94110397       6.06652995       0.99564700       1.80316602      -1.77750888      -0.95477927
O        9.35106004       2.94962000       3.26370994       1.01049769      -6.34314074       0.67954346
O        8.24803996       5.69876998       7.61366000      -3.64625353       2.34278877       0.94916635
O       11.63996818       4.51742998       4.68009995       1.28881834       0.13952753      -0.31507790
O       11.89603613      11.04100000       5.97219995       0.90747994       0.36321507      -3.16971811
O        7.35713996       9.47368994       8.51084995       5.45952364       1.86854191      -0.36378690
O        4.74022003      10.53429997       0.41575996       2.48676311       0.16708081       1.24957675
96
Lattice="12.04531455 0.0 0.0 0.0 12.04531455 0.0 0.0 0.0 12.04531455" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.5979857 stress="0.0313291646990434 -0.010154351804157845 0.0054309456879075195 -0.010154351804157845 0.040001318654867744 -0.012037728343813815 0.0054309456879075195 -0.012037728343813815 0.03696757941732163" free_energy=-2686.5979857 pbc="T T T" config_type=melt 
Hf       6.63110996       3.57597998       6.24050004       0.42762128       0.01991579       0.86344882
Hf       3.83403001       4.74761002       8.04204005       0.18374679       0.63028519       0.01917632
Hf       3.11366997       5.98466997      11.35420005      -6.87754461      -4.80207449      -1.36038482
Hf       6.18010002      11.40859995       0.91543596      -0.62854111       3.58604361      -1.02392179
Hf       9.09387004      11.50676456      10.45840001       2.32591235      -1.78547488       1.68793976
Hf       5.00189998       7.98749995       5.45522997       1.44869601      -1.94079110      -3.62150517
Hf       4.56725998       9.65304004       2.92021005      -0.05920728      -7.02892470      -0.20225564
Hf       9.60831000       1.93389994       5.06959995      -3.37341584      -1.71743210       2.20918740
Hf       6.19684999       0.77322006       3.88658998       0.35989198       3.16529053      -3.65546169
Hf       9.76125996       5.40748005       7.05724006       2.40228729      -0.81655196      -1.31349330
Hf       7.39481000       4.94621003       9.39179005      -2.55303473       5.42940394      -4.95493824
Hf       8.95087999       8.50327995       0.70344203      -0.25996118       1.37422507       0.61567491
Hf       1.44308999       6.74440000       7.58492999      -3.72941935       2.89223795       0.75087741
Hf       9.14574005       2.08301997       8.13464996       3.62134451      -3.08311817      -1.12058414
Hf       8.06463995      10.04130003       4.00039001       3.97069203      -0.80328618      -0.63304664
Hf       9.61375003       5.26438003       0.07462157       1.88902077       0.87762091      -0.51553965
Hf      10.79379998       7.36458000       4.13579995       0.37285420       6.39938126       0.19036830
Hf       3.69660995       2.96725001       4.73689005       3.14540072       3.76247599      -5.63037849
Hf       0.29039398       4.32331996       2.05097004       0.93693985       0.07088003       2.76988939
Hf       8.82848996       0.95418706       1.88442996      -2.46770783       2.39141951      -1.97340132
Hf       0.63441503       3.33193998       6.24044006       0.55148613       0.19682286      -0.56760756
Hf       0.01951534      11.26729997       3.91544995      -4.39204394      -2.68079826       2.92058007
Hf       6.21415995       8.56841005       8.74543004      -0.04451534      -1.14675877       8.79364908
Hf       8.94825001      10.33080002       7.72479995       7.33129354       3.49569824      -1.73317349
Hf       2.38259996       1.48653997       2.38775005      -1.05147701       3.49985893      -0.93308975
Hf      11.07229994       1.92333006      11.45649995       1.50774597       3.10138167      -1.11664566
Hf       0.44376300      11.85233657       7.28738001      -1.19001025      -0.50025623       2.37382974
Hf       0.73340102       3.99223003       9.53723000       0.27951057       1.42198808       2.30450089
Hf       6.02081001       6.84739996       1.16054004       3.62535339       0.40558609       1.22928798
Hf       2.83867001       9.85864994       9.30325001      -6.45545422       1.18994723      -0.13098423
Hf       8.47440998       4.68011000       3.44053006      -3.09528944       1.59899162       0.84769012
Hf       2.40247003      10.73189996       0.83618598       0.34263816      -5.59006437       0.84223157
O        2.10415998      11.56850005       8.83827003      -0.89689401       0.71985659      -3.40972205
O        4.27306004       4.49728995       5.98942004       1.42770895      -0.97113418       0.91036486
O        9.06398995       9.87113997       5.82223998      -1.96304274       0.10256099      -1.45211457
O       11.75440659       6.51710997       2.98747000       1.18890932      -2.67125007      -2.57977762
O        3.20681000       4.23215006      10.25010002       2.13842858       0.98278910      -1.02197263
O        9.96578001       3.47473995       6.21761997       2.13373298      -0.08382427       0.19377031
O       11.14600004       4.49322996      10.93780003      -1.36086472      -0.19428302       1.08064547
O        7.93343997       1.70942997       6.45169006       0.68941139       2.54466322      -0.75201310
O       10.96660002       0.80677096       4.66492002       2.63845677      -0.99466255       0.28552092
O       10.84920000      10.14560005       8.42706997      -3.07313825       0.49280159      -1.05070673
O        0.69637396       2.37707995       1.42198998      -0.42355329       0.28880861       0.06400583
O        2.45978995       3.80714005       3.31796994       3.57476310      -3.35184029      -0.14427322
O        3.15606996       0.28923306       1.05487999       1.64371965       2.93659242      -0.60020969
O        3.29892004       6.56170004       7.84959001       4.24160829      -0.53466546       0.16290700
O        1.31844002       8.91926995       8.39377997       2.87848543      -2.02180395      -0.09699778
O        3.02454006       8.75213001       2.36037996      -1.42073192       3.70084067      -1.94887172
O        1.47017003       6.94748002       5.76970001      -0.77224743      -0.41479098       0.58091826
O       10.66300003       0.14390104      11.59205057      -1.36149115      -1.44266904      -0.63884523
O        5.94371999       4.36519995       7.99613005      -1.13631961      -1.53393049       0.33630316
O        5.68228005       7.73517000       2.79286999      -2.08507697       1.64014211      -0.23724378
O        7.74547994       0.15270496      11.61195160      -1.25179244      -0.96891314       1.77745569
O        9.19098996       8.31693002       2.82593005      -0.34520370       1.31024538       1.26243631
O        0.18284800       1.87738995       7.63326001       2.11630395       1.85095615      -3.19641240
O        7.02583997       5.56865997       2.39973996       1.57078930      -1.94359956      -0.18173874
O       11.71340001       5.49626005       7.98919002      -1.62530565      -1.26759022      -1.21604708
O        5.82206003       2.05772000       5.21077995      -2.39096891       3.64409240       2.11490130
O        5.97382003       8.26179994       7.01460001      -0.68834692       0.74998046      -3.81634359
O        4.30388002       6.93048999       0.44608196      -0.66908200      -0.44155393      -1.10736783
O       10.21780003       7.18705001       0.39115099      -0.13338394      -4.39135992      -0.94194096
O        6.14444998       6.70089003       9.25263005       0.39700405      -0.50470077       0.47890363
O        9.80854999       4.75764003       2.11397005       1.67989279       0.15826196      -2.36002258
O        4.06657998       1.41678002       3.41631006      -0.76063707       0.25869386       1.25513241
O        7.45500995       7.58788001      11.89686352      -1.70530753       1.19654895       2.93004979
O        1.66131002       6.03013994       9.97043998      -0.27650851       0.67911424       0.49385860
O        6.16216996       1.29935000       1.90775005       2.62921367      -1.71243694       0.19918990
O       10.47130006       1.99011001       9.56365995      -1.35571697       1.08926332       2.07023686
O        9.22263999       2.51613997       0.49360398       1.99222860      -1.03658013       0.79448083
O       11.73056759       9.35486996       4.25427995      -1.34873775      -0.30447066      -1.17770659
O        2.06249006      10.45490000      11.11270005       0.57602453      -1.10715349       0.11284875
O       10.21580002       0.01129947       2.43691999       1.70139002      -1.22128553      -0.07789729
O        3.81954997       9.18948996       4.86421999       0.66550995       1.23777623       0.09835341
O        1.88505005       4.38470999       7.58991001      -0.62265070      -1.26054147       0.28043676
O       10.36029995       0.32685503       7.59345001       1.84633239      -0.33459827      -3.55471735
O        9.58780996       6.24891996       5.24999997       0.83252965      -1.12359575      -0.12948958
O        1.40587997      12.01965586       2.98297999       2.69405723      -0.09349239      -3.48688367
O        8.46181998       0.42833404       8.61447001      -3.58384423      -3.83269384       3.52788316
O        7.43297004       5.05196994       5.27549003      -0.67513918      -2.68070714       0.01074673
O        6.56944999       9.09424995       4.37485005      -2.59777857      -0.46167674       2.84251572
O        0.82527702       2.27006998      10.35869998      -0.58410140       1.90937008       0.68489497
O        7.36649002      10.46750000       1.90453997       3.83060796      -1.63745869       0.57779568
O        4.57316002       9.22702003       9.84563004       2.89482719      -0.68831404      -2.19429301
O        2.32214994       2.51435004       5.68834005      -5.72504905      -2.23804181       3.75675925
O        8.52233998       3.97622000       8.17947998       0.37102573      -1.47602864      -0.14010426
O        7.85420999       5.46877999      11.07019996       2.85128592      -1.99368188       3.58597111
O        5.56913998      11.26270950       3.16198999      -1.78629416      -0.94851826      -0.11144135
O        8.09746006       0.21159402       4.02446004      -0.09364296      -1.91173437      -0.20311089
O        9.56320006       9.71099005      11.41394554      -1.23361290       2.23487569      -0.49667176
O        1.38500002       5.18688000       0.85783996       2.95514118       1.47847079      -2.46563529
O        8.43524994       2.56696000       3.64721994       0.26259775       2.41238922      -2.26580998
O        8.48692001       6.26517005       7.98106004      -2.12922389       1.81681064       2.86615271
O        0.39095899       4.10768004       3.98005005      -2.49869374      -1.74771606       3.86813633
O        1.19551000      11.28189998       5.40928998      -1.29421263       1.68874713       4.16131312
O        7.89759998       9.67426003       9.18107004      -1.78648541      -0.38923334       0.09057097
O        4.83950999      10.02699996       0.64858201      -1.31171948       1.19395619       1.66900235
96
Lattice="12.03802774 0.0 0.0 0.0 12.03802774 0.0 0.0 0.0 12.03802774" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.72857971 stress="0.05203965137025173 0.011116552656414846 -0.01830229361689111 0.011116552656414846 0.045429951095938496 -0.004230348016572431 -0.01830229361689111 -0.004230348016572431 0.03151004204816818" free_energy=-2682.73721696 pbc="T T T" config_type=melt 
Hf       6.65488994       3.09953995       5.74740996       1.33217079      -7.11118739       3.25321239
Hf       4.34704004       3.57840005       9.38327005       1.39663045       1.40397757      -1.25280389
Hf       3.12714001       6.66120004      11.80896369      -0.60464972      -2.57823207      -3.73638190
Hf       6.23504001      11.12349998      12.03687064      -1.71546843       4.17382983       1.83866433
Hf       8.73053002      11.02770003       9.69280999       2.73333328       2.20342685      -0.63095969
Hf       6.01455005       5.88046002       6.91185994      -1.58685351      -0.15960848       0.03889684
Hf       3.75797998       8.12797003       4.42997001      -0.82672950       1.56751909       2.26936934
Hf       8.98960006       3.77564000       3.55809996      -0.84717878      -8.59897691       0.58451048
Hf       5.23361996       0.88333699       3.82459000       0.15868534       3.30234540      -0.81092790
Hf      10.26939998       6.82158003       7.30411005      -0.22412008       1.18607158      -1.03758127
Hf       7.83462003       4.84158003       9.67955998      -2.17390035       0.68262907       0.81109561
Hf       8.96971998       9.71611995       0.45593705      -1.87056449      -0.14576650      -0.21422467
Hf       2.21474996       7.03595997       7.76330001      -3.99062243      -3.01841031      -0.88299203
Hf       9.04880994       1.92040995       7.14379000      -1.82662604       0.51066253       1.79704588
Hf       6.96678994       9.21444995       4.87603997       0.90750678       2.72729360       1.23994677
Hf      10.21810005       6.16511002      11.93753477       0.68872953      -0.24648991      -1.12847364
Hf      10.07109996       7.98357004       3.18778001      -3.63011891       3.29339548       2.81209134
Hf       3.13777995       1.84348997       6.70771004       2.57295497      -2.26495424      -0.28376940
Hf       0.65446002       5.46682003       2.49087006      -1.69305341      -3.92864523      -2.94529982
Hf       9.86741003       0.27829103       1.19265002      -0.01769652       5.10437741       2.32535060
Hf       0.45858205       4.07483002       6.06834005       3.98595354      -1.76279593       0.14263663
Hf       0.87669706      10.17260003       4.04180995      -0.04978824       1.66242968       0.42064311
Hf       6.79723998       8.24088998       8.77879999       1.19954309      -0.13518584       5.65050082
Hf      10.18979997      10.58419995       6.23859002      -2.53099369       0.16458637      -1.70497958
Hf       1.38105996       1.43791003       2.45837003       3.87663707      -1.18069897      -0.92355867
Hf      10.33780006       2.59016994      10.23699999      -1.77693220      -1.67883622       3.74149398
Hf       1.95501001      10.36820005       7.02349002       0.55964201       4.88037595       2.28606911
Hf       1.04376996       4.72030004       9.88489996       0.23228997       3.26262184       0.23187990
Hf       5.97406002       7.23226000       1.23267996       1.91487912       5.50089935      -1.71996682
Hf       2.90694005       9.23398996       9.88045997       1.26096134      -0.93470935      -2.23656945
Hf       6.24474001       6.00377999       3.56666995       4.06302355      -2.15140289       7.35825299
Hf       2.57753001      10.05299994       0.93981400       4.82021935       4.99313802       1.99694372
O        1.22755994      10.41239995       8.94157001       3.71506900      -1.71507531       1.84398254
O        3.52425998       2.05210995       8.50383000       0.41269791       1.48054761       3.82513352
O        8.21511994      10.77509995       5.52738997      -1.56229869      -4.54344585      -1.69804233
O       11.69658871       7.28605000       2.86105000       4.12174602      -3.47645511      -0.66581913
O        3.08498994       4.81368997      10.35229998      -1.35782131      -0.41858287       1.02999620
O       10.99900005       4.67156998       6.83516001      -4.92482872       2.11748122       1.49572129
O       12.00864845       6.40300998      10.53379997      -1.63630528      -3.30145773       1.23450599
O        7.12357996       1.82373002       7.24917005       2.04348420      -0.29258261       0.48237333
O        9.62035997       1.71323995       2.63823995       1.04047538       1.28552719      -0.36759477
O        0.21303999      10.72450003       6.28073997      -1.13240882      -0.65152863      -1.07770483
O        1.09277003       3.24530000       1.70252996       0.12143323      -1.26709647       2.35499100
O        3.56748999       1.20236002       3.03857998      -4.31486610       0.56176621      -0.32634290
O        1.95248997      11.86548873       0.89989205      -2.28536389       1.56591398       1.46359221
O        4.48678998       4.86118998       7.70773994       0.49390612      -0.96509814       1.07791506
O        3.00786001       8.78705001       7.86953994       0.25604617       1.67072253       0.91502014
O        2.65686001       9.67434005       2.81399997      -1.35194547      -1.73286063       0.64876517
O        3.10818999       6.82195995       6.15560997       1.18340429       0.73611585      -3.73117726
O        9.54358997       1.15127002       9.20256998       0.18005116      -2.91937959      -1.90524522
O        6.09923998       3.39668999      10.10949994       0.94916164       2.37133739      -1.09049474
O        4.78654000       7.40815003       2.93926998       0.47561883      -0.82383798      -2.33679112
O        7.19102999      11.87569674      10.30849998      -0.89099736      -1.16671595       0.33867935
O        7.78581004       8.01605995       2.85949000      -0.38806903      -0.49677389       2.74114359
O        8.54631004       2.93177005       5.39182998       6.15618906       1.82816418       1.93534992
O        6.01581994       5.42204001       1.86595004      -0.16041758      -0.93280312      -2.80395858
O        0.16462701       7.21578006       7.11683000      -0.75494516       0.83752009       0.78397228
O        4.78541000       1.96881005       5.80567004       3.60218419       0.66463132      -3.55777113
O        6.88988994       8.54665998       6.98676994      -0.50552854       0.04610697      -1.69667822
O        5.05423998       6.97977994      11.67730005      -1.13596439      -0.52689324       0.43003002
O        9.72146002       7.98241005       0.62401103       1.18882205      -1.72139242       0.81004821
O        6.58088003       6.22974003       8.88803004      -2.85074736       2.73502004       0.21212753
O       10.98890002       5.27809000       1.48659001       0.76260244       0.46502135      -0.10876136
O        3.18294000       0.01022823       6.48832998      -1.95321513      -3.42023507       1.61928075
O        6.73600001       9.26870004       1.01172003       2.31347168       0.35105472      -1.60860613
O        2.31646997       7.14392001       9.78231995       1.74094762       2.30489291       1.60083059
O        5.33434996       0.56829302       0.86587294       1.61341653      -2.10557972      -0.63264469
O        9.08345996       3.50393004       9.15501002      -0.12728341       2.50540375      -1.90604149
O        9.72210995       2.91242999      12.00547523       0.65150578      -1.21515304      -1.87816655
O       11.15100001       9.30000999       4.14451996      -0.53333762       0.80332204      -0.11197014
O        2.36796998       8.34016002       0.21917228      -1.30603889      -0.97169814      -2.86791529
O       10.07339994      10.48110002       1.96758999      -1.21475637      -1.45544094      -1.23760046
O        4.90988994       9.41751005       4.85324994       1.86339724       0.42915830       0.85496159
O        1.19097999       5.09593995       7.90808005       1.54776804      -1.31329488       1.22936584
O        9.72086004       0.52899295       6.13136996       1.73985659      -1.24869613       0.99432664
O        9.58798995       8.10246001       5.62604004       0.36080559      -2.70569946       0.87851268
O        0.53287497      11.99015359       3.76071995       0.78075633       1.76311894      -2.08545829
O        9.60433001       9.86678995       7.86665996      -0.44747622       1.17352052       1.97476777
O        5.87576002       4.52868003       5.14553999      -4.23436279       9.87114872      -2.89996810
O        5.82994003       7.12823001       5.23180005       0.16076415       0.07903590      -0.57519913
O        0.08218422       3.23217000      10.54300004       2.23077825       0.93509870      -1.38292091
O        8.11396006       0.32836694       0.84459802      -1.89193265      -3.22529746      -0.45377597
O        5.01653002       8.95398001       9.76694005      -1.20351531      -0.12929809      -1.81759580
O        1.51124004       2.27247002       6.02593995      -5.24588572       3.50193522      -0.86779475
O        7.60053998       4.93487005       7.23904005       0.50583616      -1.70849453      -0.99790643
O        8.42073005       5.50609999      11.59730002       0.83145563       0.20965587      -1.56651871
O        5.88716003      11.30390005       3.65580999       1.44871877      -2.87199592       0.53272323
O        7.11284998       2.83223999       3.87799996      -1.64196474      -0.41434425      -4.20592788
O       10.05939996      11.30510001      11.33390002      -2.02331863      -2.22626898      -0.16783343
O        2.19429001       5.71892004       1.10223998      -1.79757255       0.07344923       2.76935991
O        8.41369997       5.52311996       3.46962997      -1.25532274       1.47235355       0.25773542
O        8.84338003       6.96533996       9.07396003       2.37243647      -1.00826146      -2.32807170
O        0.02811566       3.85999997       4.24837997      -0.07207574       3.10084471      -2.44337099
O        2.38864999      10.03539998       5.23044998       1.15720086      -4.17778976      -2.20625276
O        8.05452001       9.31634006      10.42579996       0.32994560       0.22875071       0.20327276
O        4.50774000      10.15829994       0.13024797      -4.48925065      -0.74277172      -0.22067840
96
Lattice="12.03331276 0.0 0.0 0.0 12.03331276 0.0 0.0 0.0 12.03331276" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.19020031 stress="0.05301659046652843 0.011708894329411001 -0.004569183206745742 0.011708894329411001 0.06370196770131276 -0.013108945591474706 -0.004569183206745742 -0.013108945591474706 0.061310203428728005" free_energy=-2684.19020031 pbc="T T T" config_type=melt 
Hf       6.39768004       3.04299003       5.65282002       2.54605698      -5.50876932      -1.26027401
Hf       4.17398004       4.13354004       9.77739994      -5.07165342       0.08686114      -3.33466362
Hf       2.25744996       6.43896994       0.07155838      -0.04557075       2.73640989      -0.30634674
Hf       6.34629996      11.52970177      11.42240000      -2.16386659      -0.28674987      -0.52502139
Hf       9.96813998      10.82809996       9.24262003       0.12050420       0.63087664       4.11788243
Hf       5.37513003       5.91016999       6.88672999       0.35723285       1.56007177      -2.78625108
Hf       3.76257996       8.89480001       4.52389000       1.63130236      -1.19192075       1.77023230
Hf       9.65764995       3.01467997       3.92271002      -4.85445723       2.70525255       0.00785168
Hf       5.04667005       0.67308395       3.90814996       2.66367672       0.13050659      -4.83553173
Hf      10.54840004       7.03356998       7.47700995       2.34293874      -0.67512768      -3.05096030
Hf       7.64823003       4.69213003       8.79582998       4.69593429       1.41567293       1.63984084
Hf       8.80380001       9.12620001       0.03161717       1.82497465       1.94968173       3.65157265
Hf       2.47127001       7.15883003       8.04900998      -4.93545059      -0.02492704      -3.59644525
Hf       9.04279002       1.64775004       7.11197002       2.47390466      -8.81972766      -1.91858851
Hf       6.98166994       9.14075996       5.75623997       3.79235855       1.52110868      -2.58220700
Hf      10.03210005       5.80951000      11.79191777       2.18346850      -2.30944680      -0.22251408
Hf      10.01270006       7.72724004       3.35146003       6.49473912       2.43717216       2.57958073
Hf       3.12979004       1.99252996       6.85564999      -4.60545624      -0.89943601      -0.77317261
Hf      11.81450574       4.52408999       1.81315995       6.74858788       5.00387906       4.16690047
Hf       9.28590999       0.47768798       1.12222001       1.92549787      -0.85596925      -1.46426862
Hf       0.27742995       4.30727003       5.47216005       2.17329480       3.99054511       3.05331840
Hf       1.22385999      10.60009997       4.44068000      -3.68661396      -2.05306285      -0.09207679
Hf       7.25599000       8.59980997       9.29030997      -3.64373051       1.65494607      -1.98648997
Hf      10.27630000      10.14159994       6.00916997      -1.96271813      -1.97363168      -3.35623861
Hf       1.61046999       1.26951004       2.38740997       1.10485818       2.31120441      -4.61437145
Hf      10.08829995       2.22534002      10.41809996       3.00616050      -0.27383701       0.91073803
Hf       1.80061005      10.69539995       7.75486997       3.00006099       0.11406289       1.11421001
Hf       0.95100498       4.60709001       9.51487999      -0.93258807      -0.81986254      -2.46926575
Hf       5.29683998       7.75368999       1.27936003       4.89150937       0.24595127      -2.50807237
Hf       3.61691996      10.06760000      10.19079995       0.52842952      -0.56349443       1.91633311
Hf       7.14983994       6.30127997       3.67242001      -0.45142693      -0.10531005      -3.04462793
Hf       2.65080006      10.29860002       1.02147002       0.06701268      -2.09083022       1.31163915
O        2.30098997      11.29650002       9.58514996      -1.46085116       0.90132852      -1.48360577
O        2.71448997       3.14462002       8.67084995       3.47514104      -0.50269067      -0.04128373
O        8.42428003      10.22359999       4.88117999      -0.41706890      -0.11939885       2.36422451
O       11.44050003       6.28732999       3.58435998      -1.43893370      -0.37707063      -2.37799555
O        2.73539003       4.96194001      10.63700000      -1.08154267       0.52380082       3.02508323
O       11.04190003       5.61119006       5.96604005      -1.25417448      -0.21522170       2.14393819
O        0.06847196       5.49643004      11.60162272      -2.37732019       0.58405436       1.74756402
O        7.37906998       1.01230003       6.89303003      -2.95209285       0.77857944       0.99997535
O        9.25620997       1.75458997       2.66748003       0.46396368      -0.51839685      -0.07108421
O        0.52581004      10.47720001       6.47474005      -4.87150258      -2.03275410      -3.21572631
O        0.84861497       3.21567998       1.22575006       2.18957679      -4.56608777       0.99346547
O        3.63104996       1.97439997       2.41980004      -2.44119228      -3.62147899       2.71711841
O        1.54811998      11.83216775       1.05976002       0.99057506       2.27328723       0.99667320
O        4.04494995       5.96594006       8.47877999       2.11076377      -3.03730194       0.11634004
O        2.70995005       8.95657001       8.45078003       1.04868271       2.86496475       0.98063395
O        2.57146996       9.71110000       3.08112997      -2.85789583       0.74908397      -1.30696959
O        3.47377998       7.33948002       6.03037002       1.67986335       0.01708547       0.75100396
O       10.47580006       0.73172505       9.16885004      -1.60141429      -3.65338838      -0.24311262
O        5.97241001       4.13663994       9.73320002       4.57137254       0.32552607       0.71839696
O        4.60121005       8.50526002       2.79698002      -0.08149939      -0.83467161       1.14592520
O        7.70762995      10.44310001      10.60399996       1.70797542      -1.91586163      -2.79712499
O        8.29563995       7.78162003       2.69641004      -4.17860875      -2.90271320       1.60472151
O        8.72832996       2.82324994       5.74056995       0.80077514       2.99606966      -4.93508966
O        6.34312003       6.06423995       1.75001996      -0.57937863       1.64906499       2.69962984
O        0.95822304       7.49787006       6.81598001      -1.62019328      -0.37683847       1.56234099
O        4.80304998       1.25798995       5.84218995      -2.02532829       3.07953649       2.31368736
O        7.78145998       9.41979997       7.48791995      -1.34554387      -0.29271920       3.07605841
O        4.16440994       7.39055000      11.80586678      -2.47118846      -2.11353718       0.58713389
O       10.22720000       7.95934002       0.98791897      -1.38114379      -2.62701004      -1.28990071
O        7.18311999       6.55954999       8.05734004      -2.22792563       0.41802144       1.67565968
O       10.15529999       4.37313004       1.30952995      -5.52063279       1.67169576      -1.44603963
O        1.78517997       0.35779804       6.86058004       3.82338526       4.56540876       0.20419854
O        6.85493004       9.08229996       0.65848297      -0.28363554      -0.98869550      -0.81334197
O        1.01375004       6.68111004       9.52574005       1.23297280      -1.46703220      -0.52565249
O        5.11425997      11.63382182       9.88521999       1.16710726       1.26123831       2.69840802
O        9.32783995       2.91036006       8.29052001      -1.50544461       6.55913601       7.41768278
O       11.03420004       1.01067998       0.18213803      -4.33813945       1.22267852      -0.42340803
O       11.19320005       9.49067004       4.13616006       0.84392901       0.59706782       1.61221020
O        2.11163003       9.12458996      11.61729996       0.23241733      -0.20368306       0.51389406
O        9.33237001      10.68120004       1.71746997      -1.17910399       0.64165601      -2.23846895
O        5.34854002       9.90671004       5.00319995       0.68317676      -0.32784476       0.87243852
O        1.02706996       4.61799002       7.48645995      -1.43983153       0.58889194       1.75758781
O       10.20630006      11.92585973       6.72361001      -0.59516097      -0.89014300       0.09845708
O        9.24268994       8.01702002       5.36883998       0.81409678      -1.87888298       1.12125300
O        0.52309605       0.03746945       3.46534005       1.37457214       1.93264206       0.91673526
O       10.20209995       9.05641005       8.06488000       1.24294965       1.45764491      -0.45495989
O        5.36028995       4.54310997       5.19571996      -0.97051482       1.63229511       1.14057571
O        6.11136998       7.14079005       5.52023999       1.99726152       0.43269788      -1.30973818
O       11.70885975       3.07878997       9.87364996       0.82611575       1.31442613       0.19956709
O        7.84959994       0.97717996      11.59795773      -0.01581209      -1.56191555       1.08604125
O        5.22913996       9.28540002       9.62699003       4.91252187      -3.95882251      -1.63493071
O        1.96697000       3.16346996       5.75251000       1.68482426      -2.05213320       0.03639169
O        6.73765999       4.30972001       7.28193996      -1.50908471      -1.30353099      -2.23691545
O        9.48649003       3.94922001      11.16010002      -1.72027935       3.46741071      -1.28782358
O        5.74747996      11.56162880       2.58548997      -1.19651716       1.49619722       1.09367712
O        6.78238998       1.82309995       4.17997997      -2.64899698       0.52457069      -0.24506420
O       10.33340000      10.42450000      11.26839995      -1.79388615      -0.50029363      -4.98658643
O        2.04672006       6.20505004       1.91071005      -0.15424580      -0.52792722      -2.95445531
O        8.16764004       4.71371996       3.80084999       0.89340481      -0.38331719       0.33442954
O        9.66092999       5.94289001       8.72823995      -0.18945547      -0.45447695       0.23287979
O       11.54600005       3.55483998       3.80162000      -0.22617882      -1.41058433      -0.41274933
O        2.96356005      10.58889996       5.23375004      -0.21278254       0.35600139       2.14483376
O        8.55375005       7.80347998      10.43050005       0.61399187      -0.43332119       1.83741255
O        4.35285005      10.43150002       0.11776402       0.56411428       1.12558326      -0.31893267
96
Lattice="12.02827223 0.0 0.0 0.0 12.02827223 0.0 0.0 0.0 12.02827223" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.72016197 stress="0.04456752584764718 -0.005086402007246167 0.012108247260725477 -0.005086402007246167 0.022578398792223845 0.0002914288436981792 0.012108247260725477 0.0002914288436981792 0.06271340548573807" free_energy=-2688.72016197 pbc="T T T" config_type=melt 
Hf       6.14739001       2.74431995       5.69063994       0.26610383      -1.48969919       3.40470388
Hf       4.56860999       4.74116001       9.29601002      -2.08959112       1.58759414       1.73715679
Hf       1.10839001       7.12685005      11.89739717      -1.45364962      -1.06033129       2.29166546
Hf       6.11171006      10.75259999       0.39973305      -1.14415073       0.48242591      -5.53321904
Hf       8.97537994       9.94889994       8.72923001       3.63209000       2.65168830      -1.02926927
Hf       5.57200004       6.11753006       6.44683998       2.51594277      -2.82135459      -1.57256259
Hf       4.18048002       9.36506998       4.98605996       2.56978553       0.44546437       0.10218325
Hf       9.26253004       2.84774998       3.75680001       5.38163187      -4.63945408       3.11832131
Hf       4.61805004       0.45495003       3.55546995       0.93676982       1.91086383       1.85370803
Hf      11.33200006       7.14089005       7.05558999      -2.09918648      -2.50638479       1.19738376
Hf       8.10699005       4.76406003       8.80926000      -4.05150605       0.91145353       0.47955473
Hf       8.91741005       9.24035003       0.03556616       1.49578322      -6.92645181       0.26517094
Hf       2.70821998       7.60722003       8.50291001      -3.54310721      -1.67750735       0.75403935
Hf       8.91823001       1.29906002       7.07508000       0.11420702       4.38381956       2.59091098
Hf       7.41786002       9.04502003       5.56118999      -2.46837455       0.30243065       1.03075574
Hf       9.82067002       5.59159999       0.15833296       1.98558525       0.86169726      -1.05789085
Hf      10.83569995       7.82390995       3.45713004       2.50227458      -4.88738804      -5.01191808
Hf       2.88135998       3.01528998       6.54949996       0.84524336      -0.91940254       4.11946862
Hf       0.69037399       4.26974002       2.25447999      -1.40441302       0.43111698      -2.74253397
Hf       8.46809995       0.70964100       1.08877996       5.42781792       0.01219963       2.34662548
Hf       0.10357004       4.31166000       6.09831995       2.18975790      -4.72236549       0.01223741
Hf       1.04178995      11.23559995       4.02706999       0.49670316      -9.43609183       6.16778186
Hf       7.10592001       8.03640995      10.01719996      -2.66890106      -6.23090619       0.10774113
Hf      10.44070003      10.00169997       5.57486000       2.26407585       3.13172449       3.36945010
Hf       1.53266001       1.11538000       2.47685003      -0.49721922       7.65900508      -6.66638525
Hf       9.63079003       2.14736005      10.29929999       0.79826081       2.16754858      -1.91224655
Hf       1.99616996      11.56330000       7.22488997      -1.67004764       2.63380932       5.04507295
Hf       0.44027602       4.46154995       9.74019006       4.07707287       2.39483859      -2.24516584
Hf       5.18355998       7.52787000       1.11718003       0.67917176      -2.31604054      -1.46562006
Hf       3.74261002      10.16360003       9.86351004       3.60755504       4.45501410       2.58370647
Hf       7.48292997       5.85521004       3.58429005      -2.78183386       0.43199957       2.38179695
Hf       3.10759001       9.85429001       1.71831002      -3.26672873      -0.87790009      -0.85902985
O        2.70629004       0.00031767       9.00762004       0.81156277      -2.73982353      -0.46387937
O        4.46080997       3.41598998       8.06991001      -1.19995078      -1.79056233      -3.51821099
O        8.77785996      10.01300005       4.64359003       0.33522108      -1.08000728      -0.53550189
O        0.38139306       6.88201000       2.75622999      -2.63092940      -0.51166813       1.40801698
O        2.79447003       4.72269998       9.98689004      -0.93464651      -0.12720919       0.32122271
O       11.29410005       5.72135005       5.36013995      -0.82589881       3.81843451       1.26312549
O       11.58259997       5.89226999      10.84659997      -3.26643790       1.51190598       2.74327223
O        7.06618004       1.57871001       7.20667002      -2.40117535       0.64463892      -4.02474990
O        9.04879005       0.82486102       3.06806006      -0.95247263       4.11159513      -0.96198232
O        0.39661604      11.05950003       5.99766003      -0.47978424      -0.62831087      -1.61029200
O        1.24056003       2.42345003       1.11690001      -0.30624278       1.39099188       3.08375914
O        3.05912004       1.78683003       3.27076002       4.41291282      -1.29745320       1.49670782
O        2.16901996      11.71874329       1.52488999       0.12269586      -3.72520186      -0.83462092
O        3.81145997       6.10560006       7.78558006       2.44720052      -0.55604159       0.26779192
O        2.17362005       9.48874997       8.77338003       1.96940823      -0.15670483      -1.24095988
O        3.23008004      10.85409996       3.54430999      -0.46162140       0.24203000       3.06846397
O        4.88254994       7.88031004       6.39910999      -1.64950449       5.48127892      -2.47639848
O        9.48136004       0.60135696       9.09176996       0.27785171      -0.96309375       0.60832705
O        6.48269000       4.84922994       9.99411001       0.99984983      -0.16317395      -1.41794159
O        4.23578999       8.54482000       2.92618996      -0.33369243       0.27764284      -0.26006608
O        7.69883998       9.75383998      10.36090002      -0.32769644       2.96261772       1.00189273
O        9.20009994       6.43132002       3.24222006       3.30453893       1.16754954      -0.03295342
O        9.95978000       2.23612004       5.57134005      -2.29350516       1.21591357      -1.42026311
O        6.80666995       6.42381005       1.94546995      -3.18987270       0.40867950      -0.90478342
O        1.12163001       7.40254996       7.14986001       2.27366506       0.44364411       0.93510290
O        4.36711995       1.84628999       5.78139999       0.86806589       1.26550171      -1.28153608
O        7.66174996       9.36808006       7.51253997      -1.43118656      -0.30356226      -0.70896994
O        4.25361997       6.85101001      11.58041118       1.41727708       0.78714083       2.94559693
O       10.19860002       7.94667002       1.19458004      -1.23801580       1.50911893      -1.06192158
O        7.75671004       6.61606995       8.15409998      -0.18865950       1.96289414       2.15944275
O       11.17400004       4.03623999       1.22327998      -2.48990255       2.13628411       1.30956874
O        1.86691006       1.39895999       6.70787995      -0.42418488      -0.68854255      -0.95631820
O        6.66070999       8.56101005       0.39111202      -0.64198623       5.37010344       0.42588063
O        1.55571003       7.37939998      10.13789995       2.36050771       0.26533299      -3.87053998
O        5.42808994      11.36200001      10.36309999      -2.27890554      -2.42149715       2.23142631
O        8.56390995       2.86869999       8.50190998       2.17963430       1.39054553       1.70950974
O        9.97292004       1.54609006       0.02197613      -2.38581076      -2.14747534       2.37332556
O       11.89063223       9.55119005       3.87537003      -0.50137456       2.69167421      -0.26731374
O        1.58480004       8.63905995       1.02670000       2.34910568       2.22055743       0.85800989
O        8.46820003      10.72370002       1.15909002      -0.33388646       0.59994548      -0.25568353
O        5.95997004      10.31989997       4.74065999      -2.21454207      -2.25846832       1.05776766
O        1.17866002       3.85081996       7.93650998       0.63559673      -0.82818581      -2.01710815
O        9.52537004      11.66929999       6.78284002       1.64630396      -7.21229846      -1.49586809
O       10.64109995       8.07469005       5.44462004      -0.39000627      -0.43655589      -1.76526689
O        0.14193097       0.65878101       3.73135997      -3.55942738       2.14630151      -0.18105435
O       10.22530002       8.91763004       7.47884998       0.75262778       1.42126463       0.59388090
O        5.57240997       5.38849997       4.60897002      -0.96681895      -1.09942890       2.02505316
O        7.17057005       7.11349001       5.19176002       0.87086975       1.98587751       0.15618789
O       11.26910001       3.28246004      10.36670006      -2.21316212      -4.10541662      -0.19716826
O        7.14550000       0.40895103      11.93504675      -2.82792243       0.23659929      -0.49254558
O        5.14118005       8.71679001       9.71601996      -0.74871123      -0.61214751      -1.46041852
O        2.03311997       4.20557003       5.37631004      -0.83911489       1.01857261      -0.19400002
O        6.84418998       4.59013002       7.08965995      -0.57372312      -0.54167350      -0.47828527
O        8.98165004       4.23716001      11.28500006      -0.23005476      -0.54324269      -1.24527869
O        5.20006000      11.44409994       1.97586997      -0.10750337       1.06953102       0.65174251
O        6.43837003       1.44005999       4.31599005      -1.60235534      -0.41811000      -2.10242303
O        9.71898999       8.69112998      10.12639995      -0.07035156       1.02367473       0.69554059
O        1.27647994       5.39546999       0.52965799       1.23839266      -1.74418699       2.79519015
O        7.93292002       4.02490996       4.31304998      -0.85296744      -1.27244278      -0.42750396
O       11.23030005       5.21756006       8.24503997      -0.99878034       2.40235895      -2.22048630
O       11.93119265       3.35396006       4.24932997      -0.70647842       1.25096836      -2.43771788
O        3.25346000      10.73010002       6.20493001       3.24634369      -3.07655778      -3.39446196
O        7.82112000       6.93528995      11.69990004       3.72470003       0.35747490      -3.65825721
O        4.15968999       9.69561003       0.17039202       1.17780818       0.31698202      -1.17666963
96
Lattice="12.02388184 0.0 0.0 0.0 12.02388184 0.0 0.0 0.0 12.02388184" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.28793777 stress="0.024617294958595867 0.01613902974510312 -0.0035721541468644556 0.01613902974510312 0.03414989237745842 -0.009217499898747743 -0.0035721541468644556 -0.009217499898747743 0.030868539590413677" free_energy=-2686.28793777 pbc="T T T" config_type=melt 
Hf       5.82499000       3.22839003       5.76132006      -1.05918536      -2.97252549      -5.64642022
Hf       4.16607005       4.17228002       8.96740999      -3.31332836       0.02271807       2.29054080
Hf       1.07457997       6.68957997      11.98885723       0.82783191       5.81379508      -5.52318610
Hf       6.12430999      11.32930006       0.31283195       1.61172875      -0.99475764       3.98406225
Hf       8.62397005      10.50610002       9.13586999       4.72243786       2.41926310      -4.58313858
Hf       5.57762003       6.18418002       6.77339003       1.91985704      -1.76356757      -1.58688525
Hf       3.91765004       9.14873001       4.08326001       2.08556960       2.29267558       1.01126705
Hf       9.59163006       2.63924002       4.00151000      -1.28038362       2.87888216      -0.57295869
Hf       4.52593004       0.99497694       3.55205994       4.99891629       6.33071495       0.98626559
Hf      11.89130087       7.32304003       7.28229999      -5.31672282       1.00373774      -0.85159501
Hf       7.34541996       4.44616001       8.99140004       0.95924242      -2.83974688       0.70950794
Hf       8.86709006       8.96393004       0.34423604      -3.57283006       1.63267405      -0.25898358
Hf       2.76569999       7.70277995       8.87681004       2.23028503      -0.73350944       1.09865902
Hf       9.02032998       1.66963996       7.27435004       0.15891197      -4.05475237       2.62928384
Hf       7.39105997       9.07126002       5.72200004      -0.01007774      -0.26126195       1.23069076
Hf       9.69021002       5.81968001      11.66188388      -0.45075380      -1.25604821      -0.46607718
Hf      10.82169999       8.04151001       2.95975006      -1.51356364      -4.47212142       3.56405783
Hf       2.41656001       2.36287001       6.25812004       1.83343195       0.41185379       3.45175315
Hf      11.90772188       4.79916999       1.66922995       1.04753900      -3.21394375       3.25927724
Hf       9.03783002       0.54266099       1.47256000      -2.59351243       4.60458511       2.71341174
Hf      11.93609187       3.92434001       5.75808996      -3.96376934       1.66701797       0.80238569
Hf       1.16733003      10.48910006       4.17807000      -3.82611247      -1.72551493       2.75145180
Hf       6.14267995       7.74444005      10.19059997       4.43854226      -0.88311588      -2.76838500
Hf      10.33499994       9.94662002       6.42773000      -1.35610303       2.77493697       2.89094434
Hf       2.08690004       1.39314996       1.73415001      -4.65668991       1.33990410      -1.95132240
Hf       9.83460999       2.65654996      10.38280004      -0.75911986      -3.38722235      -2.53212792
Hf       2.80123994      11.00300004       7.37547004       2.34571016      -1.00454060       2.09014874
Hf       0.55391703       4.59054001       9.27603996       3.19435481      -3.31266908       3.78657032
Hf       5.65200999       7.43609001       1.52766004       5.06255862      -3.20686761      -4.69107250
Hf       5.15937002      10.74209996       9.69700003      -0.82115713      -2.66983836      -1.57391981
Hf       7.86924999       5.82313002       3.88483999      -5.74622772      -0.42761698       1.19453680
Hf       2.63281999       9.75696998       1.20591996       2.73621237       2.35624060       0.09162714
O        4.89586004      11.02769998       7.86082004      -2.83832585       1.45091777      -0.01857435
O        3.88322999       3.56643005       7.15345003       1.22344837      -0.10589543      -0.04742244
O        8.60600000      10.30399997       5.00396003       0.21203760      -1.25379881       0.39542271
O       11.77359079       6.27989998       3.21805995       0.26694965       1.18790132      -2.41895369
O        2.27487997       3.59255998       9.81823995       3.30298589       1.54385823      -1.83764410
O       11.22570001       5.67762001       6.36284000       1.96575203      -0.36317385      -1.01205322
O       11.77292082       5.32714995      11.53939996      -1.97036365       2.11043730       1.40954365
O        7.25597995       1.85287995       6.98256000      -1.12881688      -0.12672188      -2.04692241
O        9.58249997       0.84280101       3.49043995      -0.69426123      -0.95854714      -4.18587468
O       11.99588098      10.63170005       5.80324998       3.39529713       0.75865455      -0.52969109
O        1.03361004       2.88543994       0.61204396       0.44006409      -1.65270784       4.41004703
O        3.53887997       2.41478000       2.44118997       0.14203085      -3.12854726       0.58066706
O        2.24830995      11.66621789       0.74986302       0.30547940      -0.03610635       1.16351076
O        4.00713994       6.23792004       8.49802999      -0.98917870      -3.25057979      -0.42628946
O        2.99089997       9.48656995       9.47115004      -0.80975155       3.24937356      -1.51740625
O        1.85826004       8.69721004       3.36356996       3.14505219       2.49768757      -0.60812194
O        5.12354006       7.85793996       6.84767995      -1.69527381       3.37882275      -2.16073933
O        8.92589995       0.67923606       9.28054999       0.71441846       0.77734887       0.32977656
O        5.94362002       3.42368997       9.79198004      -1.29029016       1.29714610      -1.35223522
O        4.28630995       8.18718006       2.31782002      -4.64466142       2.93981687       3.21980189
O        7.16196005      10.09790005      10.26859998      -7.06540490      -0.64365073       1.69900207
O        9.06321003       7.20316000       3.94372996       2.55932197       1.42086023      -3.99423049
O       10.42979995       2.44566995       5.70593000       0.30510372       0.73098389       2.56783415
O        6.13568999       5.70112995       2.43563001       2.16514899       3.98658161      -0.05897444
O        1.80257997       7.92187996       7.18671001      -1.20236062      -0.58921549       1.24984711
O        4.03950006       1.76437997       5.45892003       1.56049125      -1.03019469      -2.53176557
O        7.93079002       9.50138999       7.65102002      -2.17156129      -0.93851898      -1.34374299
O        4.89944003       7.28837000      11.34869999      -1.71067067      -1.10519193       4.71349743
O       10.35779999       7.94759003       0.88068694       1.69305427      -1.21511755       1.10096184
O        6.30180004       6.04917996       8.90893004       1.11948407       1.93593583       0.11572446
O       10.03820004       5.28102994       1.41384005      -1.57332822      -0.43259705      -0.33598946
O        2.33735005       0.80121497       7.52071998      -0.51382339      -0.82351157      -0.76219576
O        6.97837004       9.06446003       1.19755999      -0.87801656      -2.34459374      -0.73068604
O        1.93604998       5.98284000      10.42620000       0.17067360       2.55788168      -2.53025832
O        5.89297002       0.35609496      10.78719998      -1.42663854      -1.74935266      -0.22999248
O        8.99802003       3.23417003       8.52700995       0.79261466       0.05442817      -1.24997523
O        9.37047997       2.24959002       0.10090201      -0.62082821      -4.11959787       4.56019402
O       11.60339996       9.69266999       3.21295004       0.07508326       1.28850147      -0.72244689
O        1.84741005       8.82252005      11.92987937      -1.89263838      -2.92625948      -0.52206973
O        8.60664003      10.86690004       1.07724999       0.83529633      -1.50172234      -0.98197594
O        5.69427994       9.37018996       4.71066004      -0.76756750      -0.37474085      -0.64798392
O        1.35021003       3.66393002       7.50696995      -3.95831371       0.84951260      -1.82802709
O        9.50976005      11.41780004       7.21388999      -1.81933088       5.66242527       2.22799171
O       10.39249995       8.46877000       5.48265998       2.34682484      -7.23016335      -3.07378642
O        1.13791000       0.11555900       3.42796002       1.66882217       3.87032863      -2.65371166
O       10.19179996       8.74553006       8.36407998       3.00266573       0.62625237      -2.16872788
O        5.45344003       5.01491006       4.98828004      -0.60491094      -0.13119496       1.97242515
O        7.31666003       7.01251005       5.58519003      -0.82399886      -1.90191712       0.08111461
O       11.58560582       3.30867998      10.51770006       0.62099517       0.14387421      -3.32066987
O        6.67410006       0.57815104       1.88429006       0.97869284      -2.11117529      -3.52839369
O        5.12156994       8.66464997       8.94744001       0.16653121       1.33759725       2.14691791
O        1.29065995       3.11951005       4.90361003       2.29012294      -1.04648829      -1.89345473
O        6.64295003       4.21906002       7.05520998       2.25482533       2.94525636       4.67021078
O        8.87527003       4.27808994      10.66360001      -0.76086232       3.18385917       0.41975896
O        4.15489000      11.17480003       3.36724001      -1.44352844      -3.65546696      -0.72378401
O        6.24536006       2.21231995       3.69253002      -3.49737298      -1.86994162       3.00840729
O        9.28996998       9.83537002      10.82400003       3.09083478      -0.98462115       0.40079645
O        1.72618996       5.70939997       1.21463006       0.85536078      -2.56108761       4.04269673
O        7.90361003       3.88707006       4.25309999       3.41259375      -0.32386411       0.61077912
O       11.48360001       6.18093995       8.77935997       1.45299833       0.38774346       0.75271396
O       11.14840004       3.68526003       3.40866998      -0.46250931      -0.30125941       0.10649695
O        2.83887998      10.47290004       5.58452006       0.15176193      -1.12247202      -1.28335565
O        7.93198002       6.56691004      11.35410004       0.02723940       3.42255408       0.31169381
O        4.51234005      10.02619996       0.30233005       0.61093926       1.94407525      -0.52007758
96
Lattice="12.02240744 0.0 0.0 0.0 12.02240744 0.0 0.0 0.0 12.02240744" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.82292622 stress="0.03777929123680295 0.004344886730730156 0.0061837904207171415 0.004344886730730156 0.04639717655028711 0.001720146333569568 0.0061837904207171415 0.001720146333569568 0.03345526380433375" free_energy=-2694.82292622 pbc="T T T" config_type=melt 
Hf       5.51889996       3.09580995       5.80756999       0.00839856       3.40150818       0.56690807
Hf       3.21526002       3.83134000       8.94857000       0.53680667       1.35818401      -1.03235918
Hf       0.75585200       6.82584000       0.58608202       2.38343162      -1.97139756       1.33891909
Hf       6.05248001      11.09470005       0.11579105       4.29522052      -3.10652570       8.78662672
Hf       9.28340006      10.84860005       9.22437004      -1.86491454       0.76842778       1.13662365
Hf       5.13708994       6.67388002       6.92341002       0.23143208      -2.51747746       1.28500339
Hf       4.01863997       9.43440006       3.30985004      -4.14451606      -2.34450248      -3.44752712
Hf       9.14957997       2.94286004       4.92888998       0.73476376       0.32441119      -1.34196400
Hf       5.13035006       1.02091002       2.95820003      -4.07605532       1.57657023       1.79915467
Hf       0.20711699       7.69748005       7.13261998      -2.36258257      -2.47436975      -0.56760304
Hf       7.10227999       4.27002995       9.01978004      -2.93066900       1.43916526      -0.10138620
Hf       9.48477995       9.33492004      11.85717340      -1.29439982      -1.44274967       6.77705608
Hf       2.86317997       7.77721999       9.79111005       1.21157906      -3.16157149      -1.23442987
Hf       9.35553006       1.64653999       7.57156998       1.28883887      -2.07554285      -2.00678358
Hf       6.61103998       9.45330998       5.52471003      -1.58235366      -4.73308080      -1.68860576
Hf       9.25842002       5.73264995      11.75915747       1.11425313       3.65482576       6.26439884
Hf      10.92460006       8.37919997       3.40779996       3.40342587       1.30700370      -2.53102711
Hf       2.74127000       1.60346996       5.93394004      -1.89644273      -1.51028850       0.51943401
Hf      11.87120439       3.78492004       2.08791996       0.09367903       2.67101403      -1.84864333
Hf       8.42090005       0.80954504       1.69675999      -0.92596664       0.32511031      -1.63307153
Hf       0.01717834       4.18333998       5.86456004       4.75721525      -0.16212709       1.21928008
Hf       0.32245095      11.28150001       4.61111995       7.32459124      -1.00885791      -4.73983133
Hf       7.07092003       7.55099002      10.38929996      -1.45720312       0.74833128      -0.46195961
Hf      10.08760005      10.19459996       5.98226001      -0.27408327      -2.35128129       0.57957476
Hf       1.72552000       0.55450902       1.77512000       3.35729686       0.92296276      -2.20400075
Hf       9.52864996       2.57302999      10.58359998       3.62576685      -0.58778390      -1.23877958
Hf       3.33598002       9.94640000       6.33556996      -1.84314275       1.12210202      -0.69688126
Hf       0.48568302       4.72344002       9.50701996      -1.07027578      -1.52934358      -0.90411697
Hf       6.31635995       7.41979995       1.99364998      -4.01769517       8.39362794      -3.11656791
Hf       5.33573005      10.08359996       9.51706000      -2.02491046      -2.90390827      -4.38307119
Hf       8.03669997       6.25787996       4.14379996       0.02841764       1.66522507       1.49650000
Hf       2.70449994      10.18120003      11.91118442      -1.17084257       2.95853074       4.65761205
O        4.66732002      10.69750003       7.86288998       0.12539516      -0.91658513      -1.27997337
O        3.78034996       2.61499997       7.36428997       1.47056762      -0.84449633      -2.63941896
O        9.54751997       9.44817004       4.23657003      -0.45203034       1.35227974       1.67704365
O        0.31365295       7.46754995       2.32821001       1.61866388      -1.59602845      -0.37699730
O        2.22692003       3.23993000      10.38640004       0.51495934       0.72831204      -1.97085543
O        0.45529398       6.02029999       5.93716998      -0.29205906       1.01371808      -0.86496008
O       11.07420004       6.19388997      11.94869998       0.71502096       0.97485334      -1.83604630
O        7.95598995       1.68303004       6.21868006       2.73414176       0.96590246      -0.42578148
O        8.64153996       1.92905995       3.31614004       0.64441143      -1.55207652      -1.53811266
O       11.14330003       0.02179674       5.68593003      -4.68341852       0.44113612       0.73748623
O        0.66001598       2.22404006       1.60671997      -1.15633261       2.09023515      -2.72808584
O        3.79920001       1.75961999       1.87067001      -0.72640872      -2.25313011       0.90382189
O        1.70462998       0.00379151      11.82876841       0.63690497      -3.07379991       1.02841446
O        3.77375002       6.27304995       8.45631998      -1.06276010       0.75095907      -1.51373575
O        3.34760004       9.82884995      10.19840000       0.60919785      -0.38287096      -2.25805582
O        2.43697998      10.61629997       2.06621002       1.41490226      -0.14587329      -0.08290875
O        4.53095995       8.36085005       6.28688005       0.77268340      -0.53383763       1.18276542
O        8.75738006       0.75423198       9.27949001       0.69058637      -1.91098974       1.78072333
O        5.13280996       4.33773005       9.17276001       1.75297871      -1.78120273       1.64501613
O        4.56205002       7.52150002       2.77782004       0.43463576       1.63383603      -0.56450014
O        7.37006998      10.02179997       9.45570003       0.61192054      -0.30103136       0.44823476
O        9.83620995       6.69894999       3.62984000      -2.82824220      -1.28188297       0.76790803
O       10.46339995       3.36310005       6.69713003      -2.83000580      -2.83412680      -0.73310208
O        6.89172003       5.87604998       2.48797999       3.98597161      -5.05771482       3.30625048
O        1.63277999       8.57678006       8.22539995       1.89434379      -0.46052599       0.99945854
O        3.94780995       0.62509606       4.76501002       1.47057479       2.46709713      -0.88528304
O        8.01747001      10.55470004       5.91924998       0.80338161       0.58918667       1.43598718
O        6.91347001       6.13172006      11.55336944       2.03336599      -1.14614295       2.18204826
O       10.50200005       8.63988002       1.38668996      -2.73111423       1.20864590      -2.35482857
O        7.10951003       6.20001996       8.98739000       0.49209082      -1.06199827      -2.63369313
O       10.09750003       4.24210995       1.12647998       0.43604808      -0.34109627       0.18354184
O        2.02972994      11.63584544       6.28358002      -0.08626216      -0.26114318      -1.08231933
O        6.75631995       8.64236998       0.06549543      -0.80790879       1.46535640       0.57286375
O        1.83367994       5.86860005      10.44720000      -0.21017935       2.81273056      -1.38011094
O        5.16425998      11.56824248      10.64280000      -1.03465835       2.45429615      -0.38099016
O        8.73791001       2.92950002       8.75683004      -1.28410316       2.87673350       1.03537848
O        8.45665000       1.81749995      11.97686500      -0.18283957      -2.33079950       3.72185070
O        0.03090179      10.10700001       3.09900995      -1.52486138       0.53494590       1.17284187
O        2.75508002       8.18115004      11.97434222      -2.99952839      -0.42973444      -0.93288512
O        8.09236997      10.52726743       0.99900195       0.81369775       3.22248554      -1.25682825
O        6.94186994       8.51220001       3.72252002      -0.17287471      -0.70500268      -0.98239734
O        1.16144006       3.69144005       7.66632999       0.49721303       1.43054503       1.70910559
O       10.15509998      11.46204748       7.70858996      -0.22611817       0.01571724      -0.67938938
O       11.97349872       9.18416002       5.57218002      -1.33438077       1.03531588       0.40941528
O        0.62542499       0.87349102       3.22145000      -1.08065469      -4.16255779       5.53415203
O       10.36529999       8.04405997       7.45757003      -0.38650982       3.50451730      -0.83266145
O        5.04574994       5.10067996       5.68988997       0.25553224      -1.40749272       0.56422473
O        6.94194003       7.42751004       6.09996996       0.23661672       0.51676932      -0.38561532
O       11.40530003       3.10852004      10.24469998      -1.93421103       0.18349844      -0.08251412
O        6.46148003       0.56461000       1.56576997       2.00198280      -0.30060271      -1.17835258
O        4.98010002       7.86434999       9.77653998       1.44609414       3.16450442       0.04573302
O        1.79294995       2.90776002       4.96342001      -1.00003215       0.37234899       1.17595001
O        6.64357995       3.57804999       7.27512002       0.14304879      -0.02176265      -0.87993654
O        8.96521995       4.37651001      10.72179996      -2.66240537      -2.84842654      -4.59493274
O        4.71133995      10.28279995       4.81995999       4.29455621       1.89998995       1.61324631
O        5.94110996       2.49473995       3.81110003      -0.27476128       0.65175462       2.33009233
O       10.30590004      10.71129995      10.90699998       0.41871310       1.00402668      -2.09450264
O        1.38404996       5.03214995       0.95122105      -2.97554022       0.37881614       2.14242887
O        8.05286001       4.48252997       4.90938001       0.21469524       0.14887761      -0.23443829
O       11.62745044       6.00625001       8.29182003       1.52029095      -0.67621705       1.97386917
O       11.14050002       3.76753997       4.09885996      -1.32169164      -0.67950818      -0.41115977
O        2.68957004       9.03400003       4.65827003      -0.74001320       0.94914203       0.55097720
O        9.15248001       7.80787004      10.69200002      -1.16219228      -1.10881211       0.19042392
O        4.82557001      10.34550005       1.49879999       0.99984683       0.81274436      -2.19436292
96
Lattice="12.02275105 0.0 0.0 0.0 12.02275105 0.0 0.0 0.0 12.02275105" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.70237381 stress="0.04146654427951069 -0.002976728225892235 -0.0012557338085456603 -0.002976728225892235 0.024254549302183903 0.002538283306099782 -0.0012557338085456603 0.002538283306099782 0.0280789421877451" free_energy=-2691.70237381 pbc="T T T" config_type=melt 
Hf       4.82689998       3.70731003       5.69254996       1.39691605       1.24744046       1.94773393
Hf       3.18699001       4.15619999       8.69122004       3.15121511      -0.32438598      -1.04807564
Hf       0.58715004       6.77163996       0.80210397       0.80510934       0.73456598      -0.52098842
Hf       6.38508002      10.85420000       0.74699096       3.08770550       2.43440086      -1.25121268
Hf       8.83658003      10.57129998       9.61182998      -2.09467337       5.06732829      -4.44781394
Hf       5.91116000       6.53574998       6.97679005      -1.40930765       0.34328786       0.17695624
Hf       3.57636002       9.44200995       2.53350996      -2.23073462       2.40865785       4.37822013
Hf       9.77221998       2.96621996       4.79329002       2.72963341      -7.20276091       3.90934736
Hf       5.24287996       1.61069998       2.95520002      -0.96854642       1.16507513      -1.08184246
Hf      11.95164381       7.49948997       7.03112002       0.35550936       4.08264091       3.47766697
Hf       7.01838997       4.09355004       9.28812006      -2.58199777      -0.24004156      -0.45382736
Hf       9.51974004       9.29879999       0.28297901      -0.93908005       2.92204472      -0.15856766
Hf       2.85357003       7.28005998       9.55575996      -1.62854705       3.11287373      -1.54652913
Hf       9.78376999       1.27686004       7.76229998      -0.65117808       1.88519545      -1.10707380
Hf       6.18671004       8.79456004       4.54016002       1.99975945       1.39552450       3.53165866
Hf       9.08837996       5.80133999       0.20002395       0.16742551      -3.44524146       1.44530439
Hf      11.08509994       8.49574995       3.31577002       4.74595895      -1.45286367      -3.72077517
Hf       2.70319006       1.46924005       5.39671995       1.73497589      -4.62254300      -2.00105800
Hf      11.58338611       3.67254997       2.12309003       2.03617698       0.56294321      -0.84770803
Hf       8.81788995       1.20651998       1.75170004      -4.79410502      -6.61416257       3.42639641
Hf       0.14307603       4.46337996       6.57686995       3.65051644      -0.98537531      -0.93680492
Hf       0.64580905      10.87940005       4.60822995       3.60139253       4.42635216       8.15788115
Hf       7.13806997       7.54444003      10.37400002       0.66440873       0.48281065       0.04012641
Hf       9.37461005      10.19960004       5.80098003      -0.36253053       0.64883116       5.03150618
Hf       1.72495002       0.81258997       1.69682003       2.17177818       5.14226864      -0.04061369
Hf       9.45050005       2.67928005      10.58220005       1.55513498      -1.97110069       0.27789467
Hf       3.09701005       9.58961002       5.99296004       2.08144832       0.88750421       1.10771308
Hf       0.23860496       4.56878005       9.90025001       3.61663697       3.90141618      -0.01935616
Hf       6.10333995       7.74749997       1.75080002       5.40240852      -1.88293392      -0.41238908
Hf       5.21369004      10.08950002       9.29585994       1.95714163      -2.25787941       3.92899690
Hf       8.83078002       6.34802999       4.68565995      -7.46473542       0.73528100       2.32296225
Hf       2.53368995      10.37549998      11.60808204      -2.14936036       2.40956289       3.12698972
O        4.11885998      10.32970003       7.96634001      -1.46588285       0.54889466      -3.50219526
O        3.98511000       2.77250001       7.62190995      -0.20639579       0.68693530      -2.43519900
O        9.63625000       9.15501005       4.33535005      -0.56942400       0.36710043      -1.17434187
O        0.68478801       7.12844996       2.66389995      -1.20261324       2.10287424      -0.00211099
O        1.76525004       3.29265003       9.47772004      -3.05413799       0.75268962       1.39465400
O       11.99779807       6.25568997       5.64028995      -0.38615384      -2.97711564      -0.66517448
O       11.21960002       5.85730998      11.67321902      -1.01594127      -0.06660475      -1.30867839
O        8.61910001       2.15280005       6.35496002       1.79596590      -0.53522913      -1.76719723
O        9.90837006       1.83583994       3.16574003      -0.53455927       0.59352026       0.01061670
O       11.25839996      11.28959996       6.21864006      -1.87629020      -1.17678545      -2.54366693
O        0.91995302       2.51913003       1.07873004      -3.29699812      -1.29975044       1.80253682
O        3.62541994       1.72348000       1.95230000      -0.16101351      -1.09811664       2.23110109
O        2.59382005       0.34746797      11.95082590      -1.33388018      -0.81809782      -3.78902381
O        3.93834005       6.53232998       8.05294998       0.27877663      -0.74181940       1.79140278
O        3.43079998       9.46128001      10.23970000       1.67487398      -0.30450587      -1.02107640
O        2.30416000      11.10029995       1.59487996       0.38612302      -8.36267668       3.76768533
O        4.96176002       8.40663996       6.17082005       1.15074885      -1.40628346       0.80203426
O       10.05590003       0.81587302       9.74116004      -1.21388396      -0.54930101      -0.05254687
O        5.52561995       3.51606004      10.28109999       1.05970251       1.42660863      -2.07004043
O        4.56430999       7.72317999       2.82995001      -1.60796359      -0.38928893      -1.57420800
O        7.75745000       9.08966002       9.11022001      -0.82542150      -0.16073257       1.08822414
O       10.15379997       6.91817998       3.76932001       3.93977132      -0.52516275      -2.60730223
O       11.17599999       2.59527997       6.90616997       0.34638593       1.93949050      -0.77126848
O        7.25568000       7.24977996       3.28610004      -0.33725016       0.16412555       0.35119655
O        0.99212499       7.85843005       8.77226000       2.56359664      -1.54067011       0.01817407
O        4.74697995       1.49756998       4.85041997      -3.49865110      -2.06041536       1.97555686
O        7.41937000      10.33210002       5.18210002       0.15158117      -1.82743566       0.26260629
O        7.17153000       6.17352000       0.52378606      -1.66117747       2.86334494      -0.12043010
O       10.78549996       8.45081997       1.30965005       0.62960660      -0.86316734       1.37409184
O        7.04758001       6.27065000       8.98093997       0.26811440      -2.46723457      -0.96027900
O        9.51229002       5.03064005       1.96134003       1.49039112      -0.81263974      -1.85997625
O        2.59887995      11.58679997       5.84673994      -0.83463908      -1.34916988       0.72212266
O        6.98966005       9.09951002      11.98457689       0.12930567      -0.02848809       2.00026822
O        2.21997994       5.92471998      10.71949998      -0.77198298      -0.82805042      -0.83642044
O        6.42346001      11.49050001      10.50980000       0.32250044      -2.44693097       0.62461135
O        8.65632004       2.72418995       8.91981005      -2.53038125       0.54443873      -3.07895228
O        9.32346995       2.00462999       0.33210397       1.97895799       2.19367989      -2.63637931
O       11.85821802      10.34219997       3.20202001      -4.19794170      -2.47689951      -5.63769187
O        1.32283000       8.64506001      11.89508807       1.83012437       0.55861910       0.93045350
O        8.77438995      11.24849995       1.33199001       0.48884938      -1.72563554      -1.37311174
O        6.37194997       9.60914999       2.71817004      -0.56520334       0.33258052      -3.82464338
O        2.03764001       4.88454006       7.32609004      -2.29530258       0.25557043       0.29779712
O        8.79037997      11.62681108       7.60014998       0.29438248      -3.12715845       1.43828439
O        1.30985997       8.91287004       6.12587997      -2.53315181      -1.32711495       2.25518645
O        0.89705905       0.69902703       3.84517996       2.82003482       0.34323079      -0.25782968
O       10.12429999       8.29252001       7.03181001       1.01072393       1.46116679      -1.52273412
O        5.08081003       5.76104995       5.39100999       0.14387415      -2.85144312       1.15581220
O        7.61831996       7.28961001       6.12193999      -1.30106401      -0.76286332      -1.04216306
O       11.23390000       3.23824997      10.48360002      -0.52293012      -0.82649737       0.51436509
O        6.74991004       0.84259804       1.35647001      -0.85384860       0.34744028       2.58701749
O        5.37881002       7.94159995       9.93325006      -2.02096075       2.16631246      -0.10192170
O        2.18176996       3.12246005       5.69340995      -1.26839726       3.40497706      -0.47175974
O        6.19549001       4.16643003       7.42297995      -0.89720808       1.64927257      -2.35511793
O        8.23741000       4.25522995      10.98280004       1.93376118       1.68157017       0.66413341
O        4.36479004       9.69666997       4.35719995       1.36589852       1.85977240      -2.24808860
O        5.42454000       3.27981995       3.81588004       1.36259192       2.88307466      -1.15441914
O       10.27750001       9.99283998      10.59770002       0.02349745      -0.87244121       2.19766008
O        0.82184797       4.87640005       1.34161001      -0.85238458       0.77625792       1.14399042
O        8.86655997       4.45675999       4.71991000      -2.79983191       4.16221314      -0.12371953
O       11.49849995       5.52721994       8.13829000       0.43409135      -1.73566745       0.70499020
O       11.61010607       3.40999004       4.13053996       0.32785492       2.01864687      -0.23999360
O        2.14638003       9.55572005       4.23692002       0.41055877       0.25224264      -4.88824302
O        8.98534006       7.68427004      11.48789997       0.35176014      -0.76875602      -0.86078236
O        4.55599001      10.55609998       0.92161901      -2.10799501      -2.22321836       0.07939560
96
Lattice="12.02352261 0.0 0.0 0.0 12.02352261 0.0 0.0 0.0 12.02352261" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.04618857 stress="0.039204389899683154 -0.007163900153697712 -0.0030799047033504188 -0.007163900153697712 0.02545916941393931 -0.002523039162799398 -0.0030799047033504188 -0.002523039162799398 0.056582230905812506" free_energy=-2684.04618857 pbc="T T T" config_type=melt 
Hf       5.06069995       4.00147005       5.06236003       0.78506586       0.85338899      -4.11183444
Hf       3.69159994       3.72402005       8.43810997      -9.66216619       2.91328109      -2.46394435
Hf       1.02746002       7.10551002       0.52247400       1.94654752      -2.95350020      -0.94395699
Hf       6.22502000      10.80230003       0.70928503       2.28225832       0.13978104       3.38004271
Hf       8.18965001      11.40579995       9.79180003       1.11877375      -2.17073051       2.41883017
Hf       5.07664001       6.53321006       6.94294995       1.88172043      -1.84700499       2.82398280
Hf       3.28952998       8.74320000       3.06903000      -0.36645611       3.08437662       2.19726395
Hf       9.69845000       2.89613006       4.54711999      -2.94904013      -5.27268936       1.69049691
Hf       5.24064002       1.95719995       2.62022003      -1.40273760      -0.20911024      -0.18871235
Hf      11.69368564       7.30816000       7.99188999       2.13811048      -3.61001764      -3.22744476
Hf       7.16036998       4.18845001       8.61948000      -4.82960254      -0.06063339      -2.20277860
Hf       9.08930997       8.80593995       0.12092802       1.76252831       3.28285517       1.92867416
Hf       2.54897994       8.06272994       9.84094004      -0.54064498      -0.88880805      -2.53332260
Hf       8.96778005       1.26131994       7.26742995       0.51520739       2.91257919      -4.14063753
Hf       6.63828002       8.83756001       4.84131995      -7.62159996      -4.82237623      -1.18058008
Hf       9.34875005       5.42486996      11.28960006       2.51340058       2.80051452       2.15291496
Hf      11.75801365       7.87583006       3.05316003       1.61942016       3.99674013       3.06025800
Hf       3.11547001       1.52912996       5.16805004      -0.20517954      -2.52159720      -3.78613500
Hf      11.64978860       4.28198003       2.41824000       2.31988750       1.71105976      -0.66944439
Hf       8.66023998       0.26239703       1.71429005       1.13699219       1.06691413      -1.45738772
Hf      11.19869994       4.55844001       6.87901006       4.56485646       1.34617407       1.10801424
Hf       0.80317696      11.07759998       4.88690005      -0.95984606      -2.05227186      -1.97013412
Hf       6.65586995       7.50964995      10.28989994      -2.82055894       0.01642674       2.35950557
Hf       9.87861996       9.68110006       6.31580000      -0.75123039       1.88353391      -6.45010614
Hf       1.58957005       1.26029999       1.81421995       7.45149127      -3.04492810      -5.19180746
Hf       9.88970998       2.53537003      10.94319997       1.24289594      -1.25343816       5.50392745
Hf       3.46622995      10.16010000       6.48409998       1.91976338      -0.98259264       1.91220897
Hf       1.07426002       4.73943996       9.99966004      -1.28957449       1.45701034      -2.07602763
Hf       6.09781005       7.49823001       1.90896002      -1.25382624       0.72089015      -1.82184099
Hf       5.00994000      10.30050000       9.69746996      -1.69333071       0.14342360      -0.56045884
Hf       8.95872994       6.34664996       4.16290003      -1.22132489       1.65978470       5.25513297
Hf       2.55378995      10.59490004      11.91813764       1.44718876       1.55839644       0.89418831
O        4.61298003      11.07090000       7.97586997      -0.42248359      -0.45789358       0.30982686
O        3.61593002       2.81630000       6.39142002       1.74534913       1.96127786       1.32872607
O       10.62890003       8.04937999       5.03455997      -3.85207745       2.03359172      -0.57177603
O        1.55270004       8.26718995       2.38981002      -0.44650105      -2.67015153      -1.95732924
O        2.55775002       3.73125003      10.16779999       1.38833939      -1.71498844      -1.22331714
O       11.57782157       6.34932002       6.10160996       0.99694698      -1.71018973       2.18099134
O       11.84144656       5.69344997      11.69109998       0.75166980       1.96940721      -1.83662124
O        8.17772003       1.71356996       5.06684000       2.61640407       0.00519616       4.17763991
O        9.44477002       0.88785695       3.18530996       1.78435507       1.47423911       1.14428719
O       11.16520000      11.25650002       6.03889996      -0.50077242      -1.27638436      -0.41503295
O        0.85308504       2.84415994       1.97440994      -2.86619000       4.57937358       0.14755649
O        3.75113994       1.67197999       1.35739005      -1.99525583      -0.17779574       2.54260066
O        2.34754001       0.57028001      11.65347465      -2.63145001      -3.12694219       3.02121178
O        3.73162998       5.66189002       8.26150005       1.77677049      -0.62928698      -1.85504154
O        2.95364999      10.30050000      10.10090002       1.52617925      -1.16268611      -1.14833143
O        3.04397995      10.03160005       1.76968999      -0.10613281       2.31768545      -1.12374000
O        5.40675003       8.20685002       7.69390995      -1.18967574       1.37761953      -1.38808578
O        9.03303002       1.36822000       9.85756004      -2.92181982      -4.52147068      -4.00985380
O        5.17954994       3.40570005       9.15207997      10.89796213      -0.81192830       2.93589168
O        4.33314998       7.24501005       2.69352000       1.27307660      -1.72977945      -1.26854466
O        6.84486000       9.60825999       9.38969003       1.72871871       0.55409202       1.88834957
O       10.29599995       6.84717994       2.88700000      -5.07242253      -6.49541818      -0.49851186
O       10.36809997       2.78082003       6.67921999      -1.79324003      -3.06957696      -0.37087412
O        7.43797003       6.83559997       3.11413997       0.03588395       0.43941103      -1.08242013
O        1.35350994       6.68813002       8.46434001       1.07056018      -0.19528862       4.53670411
O        4.65437005       0.85882098       4.16701003      -1.59665318       1.57073658       1.38626148
O        7.80842006       9.99844001       4.81508006       8.64428817       5.67818918       1.61562062
O        6.55537999       6.03561994      11.84788864       2.17699077       0.88530941      -1.02627265
O       10.83150000       8.19092005       1.05524001       0.39178688       0.74889513      -0.91809605
O        6.72426996       6.32788003       8.85312001       1.20508695      -3.79574197      -1.17760693
O       10.40090002       4.13884997       0.57395500      -3.05195615       0.18456562       0.83858390
O        2.36956001      11.96209095       6.08074999       0.24433891      -0.49492045       0.05574648
O        6.73634002       8.45739005       0.19682603       2.78655381       1.86976169       0.08917087
O        2.85175003       6.08814001      11.24659997      -5.94223237       2.20635994       0.36081037
O        6.28104998      11.91249560      11.04649994       2.33952196      -1.72202921      -2.42848704
O        7.66329001       2.50324006       7.67491002      -0.50742576       1.15844094       1.97329336
O       10.17449997       0.98755095       0.38462395      -2.20168469       0.93804192      -0.02295538
O       11.95173761       9.63266005       3.79294994       0.56753232       3.70536331       0.43145191
O        1.59736995       8.71754000      11.57160000      -1.06782805       0.20168281      -0.09206922
O        8.16653996      10.38200000       1.41602998       1.68962044      -1.00551406      -1.39780369
O        5.86505004       9.42656004       2.68012002       0.50280009      -2.59071689      -0.44457308
O        1.02789997       4.19217995       7.95001002      -2.06400244      -0.12248240      -0.25796799
O        8.85147002      11.40470004       7.95583001      -0.49990029      -0.44048458      -0.37103317
O        2.28789997       8.89433003       7.92993002       1.77048476       1.67593459      -1.37612349
O        1.42659998       0.57033303       3.57776003      -0.15989291      -0.57408779       2.30914668
O       10.90609994       8.88238995       7.48081995      -0.23964361       2.55971969       3.05965170
O        4.83953001       5.88832001       5.10435002      -1.52740982       0.55811898      -0.51239352
O        7.38790998       7.12764003       5.64610001       1.59837746       0.67981221      -0.43499468
O       11.12760004       3.35911996       9.97344996       3.69334805       1.61699400      -0.93697289
O        6.57123998       0.41802602       1.91472998       0.46644817       1.41921896      -0.59834705
O        4.28600996       7.86620006      10.33900004       5.37444622       1.75787901      -0.70383007
O        3.86079002       3.75933999       3.34342999       0.20338645      -2.73996145       3.37778598
O        6.24610998       4.66140994       6.67128002       0.35610316      -0.84884457       3.08473246
O        8.65616004       4.13914996      10.15210003      -1.59759392      -0.41008968      -0.66591395
O        5.09612004      10.06530006       5.21034002      -2.54166843      -1.44576624       1.88755656
O        6.29158006       3.39335995       3.37984996       0.46242877       0.51331121       1.73693325
O        9.63713003      10.16679999      10.81959996      -3.11752989       1.24904095      -0.48683137
O        0.81785600       5.83395998       2.36479003      -2.11811516      -0.59358497      -0.55187035
O        8.99738004       4.48393000       5.17053001      -0.29376269       3.79033976      -1.30427044
O       10.72760005       5.75498996       8.36622001      -2.65974992      -1.98902660       2.11281038
O       11.54462162       3.69109002       4.50736000       0.13263033       0.84373750      -2.83398974
O        2.33848004       9.67304995       4.76368996       0.21560298       0.28630787       1.05237570
O        9.02093003       7.50917995      10.76339997      -1.00266117      -3.70082803      -0.72361970
O        4.81277996       9.96908999       0.05027744      -5.50525021      -0.44322712      -3.27910223
96
Lattice="12.02380114 0.0 0.0 0.0 12.02380114 0.0 0.0 0.0 12.02380114" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.64433557 stress="0.05054502547887885 0.012575218517381576 -0.004711806071811581 0.012575218517381576 0.04824429236235177 -0.000251629043119289 -0.004711806071811581 -0.000251629043119289 0.022715534172398282" free_energy=-2685.64433557 pbc="T T T" config_type=melt 
Hf       5.92081006       4.47871996       4.56058004      -1.40241680       0.39791786      -1.14998192
Hf       3.62317997       3.58843996       7.91612006      -0.19326891      -2.96519455       3.34508438
Hf       0.75773105       7.38424998       0.81273994       4.41491494      -0.01769379      -6.40945102
Hf       6.43259005      10.80739995       0.97564297       3.29978024      -0.93054796       3.38822190
Hf       8.63478999      10.65819997       9.42932000       1.55649639      -0.41260256       4.13386079
Hf       4.98626997       6.21457003       6.90156001      -0.00801533       5.57404436      -0.31879137
Hf       3.61441005       8.72899995       3.30542999      -0.90936558       0.33514834      -0.75448762
Hf       8.72334997       2.84818996       4.76393005       1.57507161       0.84357076       2.32867132
Hf       5.55992997       1.98626005       2.68207994      -2.36842781       2.13899719      -0.97954896
Hf      11.56305810       7.38323000       8.16323995       6.37221293       1.95162646      -1.90849954
Hf       7.11193000       3.65304000       8.20152001      -1.88852335       1.46608422       1.43808274
Hf       9.22758995       9.12506998       0.60950199      -0.29321499       2.98716465      -0.01602874
Hf       2.62006995       8.49118997       9.29980995      -3.98938631       1.36948490       0.10387096
Hf       8.64881996       1.13122001       7.24602003       0.16275925      -0.21170990       3.42697595
Hf       6.42731003       9.13485002       4.85275997       4.15331605       1.10343394       2.16796791
Hf       9.78737004       5.41833998      10.74639996      -3.85718441      -0.07414846      -1.28535446
Hf      11.85267011       8.57509999       3.43744002      -3.92916791       2.11562681       1.77487069
Hf       3.70237005       1.23929006       5.34005000       1.28767375       0.78828029       2.20679436
Hf      10.64440001       4.31068998       1.62023005      -1.21538387       2.51222568       3.11876404
Hf       8.89903995       0.92588896       1.61531003       0.08354059      -1.12589438      -0.04650025
Hf      11.22850004       4.10387002       6.81545998      -2.64408676       1.60493930      -3.31112047
Hf       0.82529700      11.15499999       4.74876996      -1.03888699      -1.58510974       3.09409728
Hf       6.36691003       7.17793995      10.33300004       0.75563377       1.31918659       1.14120512
Hf       9.50473003       9.68019000       6.18761003      -0.98010425       1.89779742      -2.77687143
Hf       1.43309004       1.66646998       2.45848005       6.09709032      -2.13570963       1.33457328
Hf       9.69929005       2.38932996      10.55530004      -0.88791486      -1.29848493      -1.81670996
Hf       4.27154000       9.92518997       6.89018995      -5.54821430      -1.20358329       0.95766584
Hf       0.66748196       4.43987995       9.29069002       7.53943258       1.76394773       1.49543333
Hf       6.17907000       7.16589005       1.64276001       0.37345146       0.60327913       0.68492303
Hf       5.59157000      10.35550005       9.95226998      -2.78997534      -2.90752555      -0.24539451
Hf       8.62215994       6.55164997       4.44811998       3.23648382       1.12854433       1.26649934
Hf       2.94486998      10.61299998       1.12030998       0.88151522      -3.25881166      -5.07184233
O        6.10944005       9.94387003       6.93288995      -0.27985219      -0.08567981      -0.22858499
O        3.06353996       1.92344001       7.18444999       0.39275411      -1.72550085      -1.87082462
O        9.92903002       7.97775995       4.89338996       1.64103044       2.74737259      -1.26662158
O        1.98407003       9.17752994       1.96781998      -2.10123949      -2.36869173       1.21555311
O        2.48468003       3.74204006       9.63927998      -2.14180255       0.84112820      -1.52035614
O       11.15190001       5.89082005       6.17511994      -0.03495781      -1.66208955       1.86203065
O       11.11609998       5.74159999       0.23362402      -0.59862780       0.20667171      -0.43189452
O        8.04492996       1.10205003       5.56218997      -0.81790512       2.55179747      -2.26143628
O        9.17445004       1.79904994       3.27565004       1.18690086      -0.32478961      -2.05349646
O       10.70010003      11.14829996       5.84352996       3.26275911      -1.22073607      -1.39537926
O        0.08008910       2.77315002       2.15601003      -2.74628460       2.23898222      -0.90142867
O        3.85795996       3.01757995       2.43059998      -0.77293116      -2.85339067      -0.36824899
O        1.88789994      12.01745065       1.43935998      -2.52009532       4.89512479       0.82471783
O        3.44760999       5.22458003       6.89004999       1.22145405       0.44451700       0.15344930
O        3.89440999      10.67760001       8.87234002       1.47094580      -1.70875656      -0.84811915
O        4.04703002      10.49110003       2.57682996       0.17727684       0.10926969       0.93874156
O        3.34449003       7.88348999       7.30864997       4.31098051       1.16880850       0.66542700
O        9.22772005       0.75588900       9.52589998       0.11643681       1.39266304       0.28690787
O        5.25827998       3.18487996       9.02932000      -1.09841990       3.36682566      -1.40265277
O        4.33346005       7.86974005       1.76239995       1.58409220      -0.63635540       0.12345885
O        7.31512996       9.23770005       9.41460996      -1.48726278      -2.02925261      -1.14995713
O       10.26570006       5.55200004       3.40230996      -1.16815376      -3.61209420      -3.02494009
O        8.89658000       3.43574995       7.14909004       1.02452319      -1.80555411      -0.01843092
O        7.77582995       7.20220999       2.93726997      -2.37658811      -0.30440762      -2.19655065
O        1.63353006       6.95052995       9.09673998      -2.42350200      -4.70623684       0.40909574
O        5.15979002       0.44721494       3.61929003      -1.56180981       1.24474630       3.41179706
O        7.82017000      10.66479995       5.40425000       0.82982279      -4.81873426      -1.43227445
O        6.13197999       6.07134997      12.02352159       0.26394090       2.10146558       0.59851496
O       10.23099997       9.07588000       2.16801002       2.08442383      -0.88522508       0.03612751
O        5.99779004       6.62083997       8.60813995      -1.67643628      -2.52470920      -2.32481066
O        8.96630001       4.00789003       0.67484101       2.52851619       0.99328583      -1.07394370
O        2.95139000      11.04350003       5.85871001       1.22156232       1.69904423      -0.12648676
O        7.35244005       8.80334997       0.95440196      -2.86107531      -1.13098821      -1.91765742
O        1.95307003       6.15365000       0.23791604      -1.58281781       0.60867627       1.55370965
O        7.23065001      10.88299996      10.88929995      -0.81356283       3.82993895       2.68183368
O        6.88513995       1.87056006       8.21329996       3.98589545      -5.00495332      -1.90482460
O       10.10489999       1.75701005       0.25180906      -0.72925441      -1.40556486       1.85858378
O       11.77703414      10.97070000       3.20296003       2.05403937      -0.25113314       0.85398371
O        1.61972998       8.80066999      11.12959995       0.52800797      -0.00823669       1.15099464
O        8.51918006      11.02200003       1.13756004       0.71878719       0.29874963       0.57524085
O        6.28639998       9.67604996       3.02956996      -0.21065000      -0.17861920      -1.23853364
O        1.09279002       4.43081004       7.35039997      -2.48050583      -2.00515765       1.76465992
O        9.02956997      11.11910004       7.59306000      -0.73362659       0.71868154       0.80528419
O        0.98532405       9.14173003       8.22333996      -0.89556225      -1.47003151       0.58732510
O        2.16516002       0.81026400       4.35687003      -4.42575271       1.24830795      -3.33994503
O       10.14909997       8.08969000       7.35133999      -2.48426032       2.58873925       0.83419272
O        5.10475996       6.32915001       4.15021997       1.09040607      -2.34493479       0.89821364
O        7.19084004       7.24454002       5.87914999      -0.85952637       1.25709951      -1.70564988
O       11.41890006       3.30030003      10.22260002      -1.26683888      -0.21091182      -0.22220979
O        6.94712000       0.86414097       1.83018005       0.16071750      -1.31285587      -3.28510124
O        4.86591004       8.55844005      10.57219997       0.87084387       0.69802862      -1.06780705
O        4.20484999       3.21443001       5.26099002       1.35843744      -1.56159354      -2.26907775
O        6.19618997       3.85465005       6.43815995      -0.16649689       2.81059744       0.41845856
O        8.58099995       3.90641997       9.75116998       1.39304414       0.11006485       1.83602504
O        4.43463998       8.88476998       5.03228001       0.93523422       0.31220641       1.09376061
O        6.85363002       3.51780001       2.95217997      -1.12558618      -0.31386770       3.10131563
O        9.71387997      10.11770005      11.00960001       0.94515120      -1.45177468      -1.00497833
O       11.95672961       6.98470003       2.47775997       1.60019059      -0.09735626       1.52817626
O        8.03791996       4.80770005       4.96533004      -1.46265737      -3.10830051      -0.45555797
O       10.94399995       5.74289002       9.08697004      -0.33182485      -1.14072428       1.55394392
O       10.65309995       2.57793002       5.58519006      -0.36167429       1.53036905      -0.28345199
O        1.25822995       9.16649005       4.82669994      -1.11663930       0.79573692      -2.27643389
O        8.28407999       6.61976997      10.27499998       2.97164640      -0.30822346       1.65698593
O        4.91559996      10.96839997      11.86036317      -2.06147566      -0.00575113       0.27217743
96
Lattice="12.02903709 0.0 0.0 0.0 12.02903709 0.0 0.0 0.0 12.02903709" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.71786327 stress="0.04023672180275021 0.005719069796078253 0.005688668434975082 0.005719069796078253 0.059026961018054575 -0.0007714021250558995 0.005688668434975082 -0.0007714021250558995 0.0520914375958918" free_energy=-2683.71786327 pbc="T T T" config_type=melt 
Hf       5.43914997       4.49489005       5.23893002       0.41178632       1.03808588       1.89746551
Hf       3.62061999       3.95063001       7.97765006      -2.06695945      -3.88777943      -1.42647860
Hf       0.33584494       7.96084995       0.48724300      11.67889456       0.08492093       1.16291244
Hf       6.05680001      11.05740004       1.35679996      -3.15411782      -3.80229886       3.12146471
Hf       8.55011999      11.52640005       9.74763000      -2.73860097      -2.37995304      -2.26688374
Hf       5.75742001       7.24873997       7.37150002      -0.75582832      -5.36832944      -2.83017643
Hf       2.87975004       8.32188995       2.86871003       3.01614677      -5.59124505      -7.31744153
Hf       9.63408997       2.67035000       4.16476997      -1.73681703       1.18732252       0.60155178
Hf       5.20006997       2.66424996       2.81187006      -1.30383427      -2.99868907      -2.19118611
Hf       0.02746025       7.85610001       7.48592997      -1.50643924      -4.53533942       4.61348905
Hf       7.53525997       3.89348006       8.43756995      -2.74424561      -0.85161783      -3.21722200
Hf       8.84954005       8.84160004       0.39213001      -1.33146834      -3.53447135       1.70299375
Hf       2.81697999       8.04032002       9.87312005      -2.68960303      -2.15944990      -2.14026190
Hf       9.90873995       1.18617998       7.13516000      -4.74525225       0.27605163      -0.74690495
Hf       6.18815000      11.04320000       5.08806003      -3.46539542      -2.45170998      -0.62553771
Hf       9.63503004       5.38130005      10.82359995       0.03823790      -1.90091242       2.50774019
Hf      11.95356823       8.61250006       3.62535005       0.35109968      -3.10020035      -0.24572242
Hf       3.52240002       0.82039897       5.12742999       0.70210243       0.84377419       2.90634351
Hf      11.49069005       3.53028000       1.31108998       4.75157816      -0.40454139       1.48389494
Hf       8.16700996       0.95721496       1.15233003       6.26631661       0.63765145       0.98104420
Hf      11.06039996       3.98221995       6.93564002       1.09156474       7.56367107       1.49413296
Hf       0.56270200      11.34430003       5.77474002       8.38313923      -4.49835011      -3.43484332
Hf       6.45666000       6.84619005      11.11810000      -1.17346325      -0.14392451       0.53233688
Hf       9.40292002       9.63954995       6.35770998       2.63655100      -0.52063867       6.02758357
Hf       0.95034096      11.90765304       2.51812001      -3.21260451       1.96483555       0.44010220
Hf      10.24550006       1.91822002      10.01270006      -1.64371956       7.03765553       3.12405276
Hf       2.95991996       9.30561004       6.65803005       2.38614317       2.70221480       0.35891986
Hf       1.14823005       4.87185000      10.66219998      -4.51547799      -3.01580089       0.40495992
Hf       6.06801997       7.50467001       2.26982998      -1.49447727      -0.55544986      -2.15189499
Hf       5.61299999      10.23109998       9.84437005       1.38079064       2.37523628      -0.34153193
Hf       9.46698006       5.70224005       2.80689004       1.51356395       1.11550587       3.52077539
Hf       2.78216002      10.67360002      11.63389513      -0.66154909      -2.34542344       1.49484459
O        4.84817000      11.68599409       6.19145004       1.34395313       1.31869726      -0.75835879
O        3.05946998       2.60663003       6.51973004       0.23685173       0.91506584       2.13153183
O       10.80140000       7.06548000       3.50587994      -2.93941664       1.48586094      -0.33911934
O        0.08124905       9.48935996       1.84144999      -0.25106240      -0.75867401      -0.29020740
O        1.75728005       3.88010004       9.21631995       3.74511960      -0.36204090      -2.15517149
O        9.25805000       4.56172001       7.38817997      -0.77061600      -1.66067001       0.86449587
O        1.18059995       4.21772997       0.63154297      -2.41128542      -0.76204186      -0.57362218
O        8.63863001       1.27460002       5.35439999       1.96297929       0.81794386       0.23829440
O        9.59178998       1.69019002       2.34057996      -2.00741187       1.59731416       1.02602888
O       11.39019995       0.34236288       6.36413000      -3.09231589       2.94643842       2.07739162
O       11.89583511       1.22897003       1.71942996       1.33355063       0.21171754       2.02433526
O        4.20582002       2.43195999       1.28038995       0.21184479       0.55792559       1.77857518
O        1.29445996      11.44841411       0.76174106       4.21388694      -1.22121873      -3.45676027
O        4.60646995       5.34901002       7.06027997      -1.20525668       2.72075125      -0.90094569
O        3.42259005      10.27110002       9.48795004       2.71197584      -0.92484159       2.18331126
O        3.30762000       9.19291998       1.05770998      -1.37220368       1.74083361       0.79313121
O        3.58901995       7.85587001       7.85123005       3.09951552      -0.81053235       0.35077391
O       10.83390005       0.31685001       9.56477998      -0.82458577      -3.64510848      -0.67762139
O        5.30331003       3.30846997       8.43677002       2.16350206       0.23848039       2.08882618
O        4.30949997       6.79302002       2.51451996      -2.09741262       2.67947775       2.21727966
O        7.61453998       9.64335004       9.35238002      -3.83125350       1.09314965      -0.52801207
O       11.78290002       4.50941006       3.16356001      -3.44981506      -2.52367588      -2.03770651
O       11.08320004       2.71067999       8.37238003      -0.98567481      -1.78026440      -0.67990314
O        7.71535005       6.62708006       2.43367004       3.29024747      -0.00975413       0.76727437
O        0.93831698       6.90576001       9.22751994       1.29676420       1.59309809      -1.31940831
O        4.66718002       0.21584303       3.37768998       1.15570572      -1.75675749       1.05618277
O        7.63549998       9.94694995       5.67723998       1.50347085      -0.15939477      -0.24258235
O        5.90436998       5.91780003       0.63490701       1.48623705       1.73260588      -1.73230702
O       10.70930004       7.84404006       0.27804602      -8.35398364      -0.88756292      -0.93203528
O        6.52311995       6.06192005       8.90755995       0.50598326       0.87651025       0.20072854
O        9.99397999       4.91242996       1.10637995      -1.01789463       0.30549853      -2.74800353
O        2.49159995      11.38100002       6.61019995      -2.01553161      -2.50371718      -0.79458162
O        6.76525003       8.66058000       0.40396297       0.42898102      -0.52450199       0.60767257
O        1.69362996       6.40966002      11.39868307       2.23706644       6.83984350       3.04920581
O        6.48927000      11.94539234       9.66486999       0.53538975      -1.94917126       0.58687786
O        8.28186994       1.65916003       8.62562999       3.30463815       0.15786663      -0.28040843
O        8.51770006       0.98380695      11.36459999       1.72809288      -0.62023556      -3.15719669
O       12.01419999      10.55719996       4.02709006      -0.39236659       2.86379605       0.01486013
O        1.65631998       9.19275001      10.93269994      -1.11244390       0.82876242       2.43006738
O        8.03262998      11.01319994       1.32381995       0.08622452      -0.78123112      -0.05748098
O        5.79334004       9.35112997       3.12497002       0.62046565       2.01982970      -1.07879334
O        0.04073657       5.94289994       6.70179998      -1.21164227       0.41342712       0.67182974
O        9.40247002      11.23509995       7.55365994      -0.77857215       0.73044446      -0.25042387
O        1.59149995       9.03781998       8.09811004      -0.91052425       0.83680469      -3.10491929
O        1.68646005       0.58180399       4.44697996      -1.98289283      -1.20445731      -1.39550700
O       10.08569996       8.70053998       8.07725999       0.24289480      -0.72957219      -2.80447933
O        6.68002995       5.96642994       5.85611994      -1.59241430       4.29583574       1.63373560
O        5.26627996       9.27599997       6.21222996      -1.47140385      -1.61120076       0.90522517
O       11.15118707       3.22994995      11.31089997      -1.69590797      -2.48418786       0.08050317
O        6.41157998       0.89259497       1.62019004      -2.72781288       1.60360390       0.77117379
O        4.68108006       7.62518003      10.76919995      -0.93648891       1.63968094      -2.14272855
O        4.49145997       2.35956996       4.71083003       1.63454689       3.01895436      -3.01175010
O        6.51218002       3.44274999       6.18286997       2.43993194      -1.38883437       1.39035874
O        8.47580003       3.89404001      10.14210002       0.39273777       1.25179739       0.30720184
O        2.39359999       9.23227995       4.34682006      -1.43829286       1.21310560       5.19279090
O        5.75824003       4.45703996       3.26514006       0.18868436      -0.52364700       0.08100808
O        9.01273006       9.81104997      11.04780003       1.94780687       5.00797276      -2.62562013
O        1.01738997       7.15614995       2.61918004       2.77109149       3.60348396      -0.85885046
O        9.02162000       4.69913997       4.46125000       0.89539240      -3.25651622      -2.45561684
O       11.22229997       5.11174003       9.98065001       0.18234262       2.02429066      -0.77239342
O       10.87530003       2.62188994       5.64572006      -0.07256077      -0.86578175      -0.33360467
O       11.39894109       8.97970001       5.99067002       0.55282138       2.08620506      -3.40072232
O        8.57621001       7.08277005      11.00776715      -0.71760055      -0.06387303       1.19249025
O        5.02105998      10.91070004      11.73315514      -0.45211447      -0.27840955      -0.25684276
96
Lattice="12.02966227 0.0 0.0 0.0 12.02966227 0.0 0.0 0.0 12.02966227" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.34352695 stress="0.02779424237745063 -0.009310216112473185 -0.010617295496114633 -0.009310216112473185 0.04588124455548166 0.009189005081505181 -0.010617295496114633 0.009189005081505181 0.03628628441786335" free_energy=-2685.34352695 pbc="T T T" config_type=melt 
Hf       5.38792995       4.56223005       5.26554004       4.33268156       0.85757622      -2.05438344
Hf       3.60331006       3.80398997       7.76410005      -0.14704038       0.45279481       2.60465314
Hf       0.26553001       8.15004999       0.42408204       1.46688464       0.37603359       1.16469375
Hf       5.89497997      11.11310005       1.55145002       0.66609445       2.15163397      -0.96735666
Hf       8.64578997      11.61512624       9.62780005      -0.01927636       0.97481178       6.82469553
Hf       5.49167002       7.01319001       7.52838002       0.76761002       2.07784998      -1.85125330
Hf       2.94704002       8.24496006       2.88359004      -4.35507813      -1.08822597       1.33179651
Hf       9.60267995       2.68755996       4.34741998      -0.78844251       4.87455390       0.21084156
Hf       5.35434999       2.40016002       2.77699003       2.02872579       2.79018865       5.04481150
Hf      11.96973025       7.73802997       7.46262000      -2.95536065      -0.25964148      -2.24655303
Hf       7.51250003       3.84367005       8.05643997       0.71298928       0.98481749       6.70000653
Hf       8.81108006       8.85118996       0.44358297       1.24938801      -2.29718722       0.66494896
Hf       2.71355005       7.92923002       9.94821997       1.47024778      -0.40733591       1.85030918
Hf       9.82587001       1.06709997       7.17317995       4.67029189       0.92612941       3.20385470
Hf       6.10736005      11.04680001       5.02320995       1.39877967      -2.51390882       0.55918687
Hf       9.77223997       5.27296006      10.94160001      -2.32510307       2.10113104       2.71656167
Hf      11.87064024       8.47800998       3.71600995      -5.44550340       2.13263320      -3.61373466
Hf       3.57454004       0.68938999       5.34317996       0.71255479       5.41600536       0.75133279
Hf      11.56109995       3.18970994       1.50884000       1.95368027      -3.18295714      -4.00687561
Hf       8.32776997       1.12183000       1.21192002       1.57376695      -1.11068976      -0.96349343
Hf      11.29099999       4.29517997       6.97135000      -3.29533470      -4.57948964       2.59067328
Hf       0.57536299      11.06699998       5.54910998      -2.50589603       2.12410356      -0.90973642
Hf       6.36223996       6.89761996      10.98839997       0.62372046      -3.49156694       2.85675197
Hf       9.24864001       9.68722995       6.64173004       1.83464472      -2.80273798      -4.96484547
Hf       1.03135997      11.68598324       2.45051005       3.05267698       7.10510716      -3.21202622
Hf      10.31870001       2.12894996      10.07660005      -1.85900108       2.56795212       1.16223047
Hf       2.94723995       9.19366999       6.53277005      -3.90613094       0.44396146       3.36654009
Hf       1.08477997       5.04912004      10.77579999       3.44175637       5.13391350      -2.54685334
Hf       6.24784004       7.43294005       2.21882994      -5.11571638      -0.09831634      -2.94914014
Hf       5.71100000      10.62340004       9.77337003      -4.50776694      -5.35784362      -0.74066561
Hf       9.65574003       5.82295995       2.62981999      -1.14079431      -2.72571589      -0.50327025
Hf       2.92218000      10.52660000      11.60702222      -2.53893022       2.09784919       4.77939980
O        5.16450002      11.93827497       6.44348000       1.82238290      -0.66260370      -1.86751290
O        3.00130005       2.19517999       6.95633999       0.61668209       0.07060654      -0.21404715
O       10.19550002       7.69960001       3.02041001       1.45896121      -0.87524050       1.86503633
O       11.51177629       9.38236006       1.83602997       1.71641307       0.84468920      -0.70158007
O        2.33621996       4.88663997       9.29646995       1.75369068      -1.72297563      -2.14856215
O        9.60927004       4.77938999       7.78922003      -0.54399098      -0.52727796      -0.37096902
O        0.83838205       3.73391995      11.87957130       0.10172581      -2.65518841       4.44909953
O        8.68208996       1.55897999       5.86211999      -0.23460127       0.77336523      -3.52740160
O        9.36391004       2.38375000       2.46013005      -0.13455513      -3.43965481      -1.92775362
O       11.71471428       0.54704396       6.26961998      -1.98491935      -1.00922695      -0.05509652
O        0.25589004       1.60676001       2.31884997       0.60662884      -3.29892814       0.43308801
O        3.99302998       2.85125997       1.93691998      -3.12124235       0.54789554      -2.35960613
O        2.32456995       0.10670804       0.67168100      -0.31386440      -3.32056923      -1.19105692
O        3.73250996       5.28561995       6.38374996       1.73165423      -1.55472274       1.84674889
O        3.56685994       9.87993997       9.86931994       0.78073583       1.48135263      -1.07975482
O        2.79189996       9.40428003       1.44526997       0.99303060       1.32638192      -1.55543630
O        3.54789999       7.76214006       8.14349996      -0.22936193      -0.18472003      -0.42585887
O       10.42530002       0.23199805       9.40969999      -0.28264859       0.75039289      -0.04646484
O        5.76903001       3.40374001       8.99616002      -1.59553144       0.95717394      -3.13001837
O        4.36742001       7.21217001       3.16550001       1.27365815      -0.47237250      -0.41962466
O        6.21459005       9.17337006       8.18883002       0.25177599       1.33892561       2.37451094
O       11.27449998       4.51651998       2.59699994       0.50521379       5.35319593       6.66198210
O       11.39860002       2.45508998       8.10441006      -2.06985244       0.47733553       1.19944885
O        7.72690001       6.85404997       2.81536995       6.38359947      -1.33763743       1.38498958
O        1.12990997       7.81698004       8.84063994      -0.84423769       0.07229960      -0.08837755
O        4.93762997      11.88470123       3.70447002       0.19799880       1.66592868       0.10132427
O        8.03929999      10.32449999       5.06855998      -1.67102485       0.38814634       2.45865512
O        6.06420003       5.96788995       0.81907805       0.07659067       2.71685331      -1.86493488
O       10.53080003       7.59940002       0.09288944      -1.56329758       0.10389325      -0.11238261
O        6.43296006       6.14642999       9.05915996      -0.48785247       0.09689797      -1.40740642
O        9.88696000       4.74917004       0.92622300      -1.49428228       2.40753696      -3.39922344
O        2.88882006      11.18949995       6.24685000      -2.84019092      -3.28502779       0.81986972
O        6.86217997       8.67503997       0.60128306      -0.13915686      -0.83503698      -1.21019270
O        1.83708004       6.81429001      11.69346232      -0.73180640      -0.09988937      -1.50920239
O        6.56181001       0.15658001       9.86090002       2.85586892       0.24517145      -0.97686947
O        8.54777998       2.21526002       8.57335998       2.30543797      -3.55835327      -0.78918919
O        8.93094999       1.11927996      11.43840004      -0.94201011      -1.45140028      -1.27538534
O       11.74110231      11.12930003       3.48265002      -0.85446546      -1.39827848       3.86916437
O        1.19044996       9.32875997      11.09200002       2.23233125       0.75746186       0.54924780
O        7.83110996      11.11500001       1.33637999       1.72884395       1.19226023      -0.02513217
O        6.04899995       9.78188006       2.73345998      -0.95792769      -3.99909925       4.09493986
O        0.25575603       5.70961996       6.51459997       2.04018730       6.89580076       0.44577905
O        8.90945996      11.17979995       7.82866000       0.15202571       0.22233165      -2.68298379
O        0.14396005       9.87648998       6.97996998       1.12075133      -2.92886157       2.40886713
O        2.04533996       0.37770096       4.11357994      -0.38299621      -2.05007097      -0.54317018
O        9.91244003       7.95729005       7.49735998       1.26721776       2.11249076      -0.53996837
O        6.37887999       6.55350004       5.66505006      -2.75708670      -0.86606598       3.93103512
O        4.50991004       8.57240999       6.24546996       5.00045197       0.00960255      -3.79273817
O       10.90039998       2.64071994      11.84156022      -1.94404289      -2.05337349      -4.10359467
O        6.43145996       1.06810000       1.66324998      -0.15085947       1.44803929      -0.06991750
O        4.72403995       7.66193995      10.61410003      -3.24388565       1.87009976      -0.40756816
O        4.48217998       2.73392998       4.83025995       1.16863885      -1.35964134      -1.22346365
O        7.09547001       3.80772001       6.36206000      -2.96508885       0.07100548      -5.09151917
O        8.72961001       3.72354004      10.64650000       1.87972279       0.44201366      -1.83388854
O        1.53002002       8.71006999       5.09724001       1.43786898      -0.04981233      -1.75539676
O        6.24269002       4.66235004       3.54451003      -2.98886797      -2.48333832       0.38478285
O        9.04278001      10.17199996      11.27279995      -0.52105431       2.01537813      -4.22133603
O        0.84518699       7.42540997       2.33822001       3.63507925       0.06266796       1.23034147
O        8.73234002       4.45723997       3.66656996       2.20584750      -1.60891482       2.30412824
O       11.51670003       5.81471000      10.01119994      -1.85407012      -1.31855195       0.17020193
O       11.19100005       3.36566998       5.27589000      -1.97889943      -0.98027523      -0.59897984
O       10.71940000       9.75843003       5.04741003      -0.39479829      -1.32782442       2.20997754
O        8.30787002       6.91057001      10.97060004       2.55283398       0.35395219       0.66078720
O        4.97229994      11.13650003      11.84654928      -0.68649809      -2.02964263      -2.16354171
96
Lattice="12.03212158 0.0 0.0 0.0 12.03212158 0.0 0.0 0.0 12.03212158" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.47306721 stress="0.006216258170729638 -0.003324708593825463 -0.009716638158299108 -0.003324708593825463 0.024444531352881917 0.01216670188974961 -0.009716638158299108 0.01216670188974961 0.017370208501796658" free_energy=-2692.47306721 pbc="T T T" config_type=melt 
Hf       5.56636001       4.47267998       5.17265996      -0.95365108      -0.18734040      -0.22111224
Hf       3.74998997       3.37177996       8.16600997       1.23056192       0.74584244       0.83240731
Hf       0.57889701       8.25021003       0.42912706      -3.10937978      -2.52114098       0.66144212
Hf       6.26002000      11.25549999       1.51018996       1.09731906       1.82470133       0.89640315
Hf       8.82705003      11.79498663       9.78281006       0.97785633      -1.13975747       2.62751940
Hf       5.14127995       7.10316995       8.11135995       0.65307535       0.05224351      -4.78170019
Hf       3.11531998       8.45851000       3.26826004      -3.20885026       2.35314953      -2.30926751
Hf       9.59614000       3.18367001       4.64476001       0.58290987      -1.64381540      -1.83066574
Hf       5.22303003       2.16134997       2.89795995      -1.78156604       2.86432318       1.18443139
Hf      11.33980004       7.80196995       7.60550995       3.01472051      -1.36422175      -2.84294991
Hf       7.72543001       3.88835997       7.88294997      -4.27460694       2.48582499       2.46441099
Hf       8.43269003       8.58920002      11.91278555       3.75173719       1.83769093      -0.54320624
Hf       2.23877006       8.40396996       9.66929999       5.78550222      -3.43819177       1.78733005
Hf      10.26869998       1.01681005       7.11548002      -0.84383460       3.66548323      -0.51718670
Hf       6.03235998       9.91961998       4.66884002       1.47686367       1.81322740      -0.60304137
Hf       9.69713004       5.89706997      11.15470005       4.06621303      -2.04727151      -0.16451047
Hf      11.50609997       8.92934003       3.24898001       0.37489427       0.27000810       2.75026072
Hf       3.95833999       0.96442303       5.97748003      -0.90061222      -3.70505017      -1.68967471
Hf      11.75317152       2.61739999       1.29889002      -4.47691472       2.81997228       1.45006226
Hf       9.01601005       1.12700996       1.02743995      -1.53395742       1.56032073       2.00353337
Hf      10.83160005       4.45189004       7.48009999       7.03828545       1.90753362      -7.67020125
Hf       0.66720797      11.05599995       5.64243995      -1.94454324       2.61904630       1.65602408
Hf       6.02023004       6.89568997      10.77419997      -0.03037932       0.35192124      -4.07275471
Hf       9.16840999       9.50298996       6.49788999      -0.61547741       0.40119259       0.96860383
Hf       1.67893999      12.02330300       2.59291005       1.41535010       1.39619039      -0.17393067
Hf       9.63148002       2.92779997      10.05200002       0.62440468      -0.79230497       2.23512752
Hf       2.73104001       9.01916006       6.17610004       7.60262429      -4.00542396       1.41441084
Hf       1.27776005       4.69050000      10.78059997      -3.05961644       4.58799602       3.21442714
Hf       6.01539000       7.22599999       1.78185999       3.25146800       0.02116572      -0.03552647
Hf       5.23432001      10.41679999       9.42538999       4.22072227      -1.10945414      -3.58598543
Hf       9.93276001       5.79902995       2.68224001      -0.96904210      -1.09618773      -0.98630861
Hf       3.55231003      10.63110002       0.14337404      -7.88500762       0.25841155      -1.36573619
O        4.50851994      11.36120001       7.06895000       0.79986897       0.39932730       0.91086864
O        2.72719996       2.02377999       6.94817998       2.26825478       0.45511365       0.96552691
O       11.03839997       7.47518005       2.17081997      -1.17055224      -4.28177942       2.48329625
O       11.34419995       9.77759004       1.71699001      -0.01539705       1.85030423      -3.47339911
O        2.38007999       4.20404999       9.44408996       2.45512947      -1.24738868      -2.70665287
O        9.24470001       5.09172000       7.32076004      -6.57771429       1.40750485      -1.41870547
O        0.76252295       3.24068001      11.94007164       1.92340683       0.67302784      -1.36725480
O        8.89879998       1.69918006       5.53891004       0.74592207      -0.58912802       0.63261083
O        9.56320002       2.48131994       2.71883005      -0.62310349      -3.21324415      -1.71675812
O        0.08098821       0.37746895       6.99698997      -0.45438139      -1.63635588      -2.79732000
O        0.79247006       1.70480002       2.50187995       2.77561350      -3.04597568       1.89781326
O        4.00235000       1.06700999       2.06119002      -2.86032828      -2.64506125      -0.92874203
O        2.10172997      11.92911663       0.15623397       1.66968688      -1.88502370       2.78283777
O        4.04304998       4.77234995       6.98849000      -0.07002576      -1.19760579      -0.22385497
O        3.44048001       9.93780003       9.85500002       1.26415146       2.68501480       1.38636866
O        3.41676999      10.00639997       2.02251000       0.57305229       0.04773473       0.38251156
O        3.54503998       8.19437004       7.85885998      -3.85589179       1.43007885      -2.48713118
O       10.28429998       0.93172406       9.09279003       0.19218562      -0.98227354       1.70611109
O        5.72193004       3.15678002       8.74958002      -1.53465290       0.08800279      -1.63164055
O        4.47865994       7.30554001       2.92155000       1.49208064      -2.66753290      -2.06023694
O        6.34229998       8.53816000       8.81240995      -2.58516973       1.98163697       0.24701255
O       11.04289998       4.21950994       2.54910001       1.12296917       2.50783536      -0.51842230
O       10.95939995       3.34587998       8.80768000       3.68545342      -4.50369488       5.35827236
O        8.30357995       6.76214004       1.42392001      -0.46197545       0.64862548       0.07493352
O        0.60046904       8.37407001       8.92866996      -2.48900153       0.17616097      -1.01386521
O        5.41789999      11.60760006       4.07000999       1.29109163      -1.52675039      -0.43602804
O        7.32368000       9.88748001       6.09907004      -1.53595535      -0.40128346      -0.72468238
O        5.87708004       5.97903001       0.35105905      -1.05276765      -0.76774393       1.61850170
O       10.50649994       7.61400005      11.96463594      -0.66090158       0.67493205      -1.21024768
O        6.13203997       5.90271002       9.07211006       2.22668560      -2.87855132       1.16789319
O       10.14420001       4.00517996      11.87017861      -0.98139514      -0.43190278       0.02965429
O        1.93833003      10.38040006       6.82982999      -0.87854116       3.39103516       4.06562658
O        6.24038995       8.61160996      11.67010957       1.14672390       0.39838706       2.19791443
O        1.88839997       6.71447997      11.58909995      -1.83779638      -1.11445748      -0.53606454
O        7.04875998      11.01290005       9.96286005      -0.76897090       0.70248629      -1.29120315
O        8.56405998       2.30370994       8.27687995       0.49635030      -0.65962619       0.44558740
O        8.63601002       1.53468002      11.09980001      -1.00079990      -2.17902968       0.65646761
O        0.25862299      10.99370004       3.70820000       0.87521577       0.70339568      -1.02905889
O        1.91609996       9.09831000      11.41650000      -0.13349597       2.94410510       2.19959891
O        8.05020994      11.38839995       0.85439999      -2.00697552       0.42000941       1.83157801
O        6.65349997       9.22270999       2.18821000      -1.21146686       1.39425525       1.00845420
O       11.68173056       6.04881006       6.71617998       1.10963218       2.61776020       1.16498033
O        8.98529000      11.67766358       7.18189998       0.47574006      -4.01874922       1.19679490
O       11.49620006       9.41639995       6.28740005      -0.19238110       0.37406560       0.76460956
O        2.57147001      11.81162754       4.71763003      -0.97553903       1.16850839      -0.67144064
O        9.59156996       7.99396001       7.98190996      -2.60033713       2.35597394      -0.75830463
O        5.39210998       6.20775005       5.78850004       1.07963728       2.19020595       0.14288138
O        4.43099000       8.87994998       4.72153999      -2.47199527       0.81861365       2.37808503
O       10.81279998       1.03365995       0.61444495       0.59401563      -0.24269364      -0.12689635
O        6.77638006       1.38264995       2.44346003       4.32257425      -3.99382821      -3.40305098
O        4.20705995       7.34267006       9.85873997       0.05850561      -1.15252825       2.58749361
O        4.91273004       2.33016004       4.81552000      -0.69918337      -0.52213007       3.06901320
O        7.19243999       3.87065001       6.10451999      -1.30002183      -0.03264525      -2.44047337
O        8.95336998       4.71197000       9.71583999      -2.10501121      -0.15394501      -0.15532070
O        1.62372999       8.71053001       4.72611003      -1.12609598      -0.89824849      -1.68466888
O        5.22605996       4.15191000       3.01813004       0.93727249       1.07914159       1.68073106
O        9.49069999      10.35619997      11.31710000      -1.87155475      -0.93105807      -2.94239567
O        1.26931002       8.35025002       2.23920995       2.28343777      -0.50762761       0.65094687
O        8.82606003       4.89640005       4.02075999       0.47062201       2.18633024      -0.38996734
O       11.64247853       5.72202004      10.39880006      -0.61579242      -0.60657300      -0.98030651
O       11.15230000       3.04430002       5.96357006      -1.47994521       0.90495057       0.60428948
O        9.50409006       8.63972001       4.90924999       0.89217173       0.18040871      -2.11529076
O        8.34835003       7.20144002      10.53900002      -2.65968199       1.42275434       1.15735082
O        5.18123995      11.40859995      11.67402254       2.06027927      -0.14933590       1.04013241
96
Lattice="12.04554865 0.0 0.0 0.0 12.04554865 0.0 0.0 0.0 12.04554865" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.61191851 stress="0.05582726115759834 -0.012104449277456339 0.0026266167633245746 -0.012104449277456339 0.06178001802359093 0.0006468495149320806 0.0026266167633245746 0.0006468495149320806 0.02423739537567967" free_energy=-2687.61191851 pbc="T T T" config_type=melt 
Hf       5.60899997       3.76004005       5.93494999      -4.38552032       0.69118175      -8.76667895
Hf       3.49036997       3.43834995       9.36827995      -0.84626609      -2.97718244       1.11554899
Hf       0.53387100       8.91560004       0.83366194       4.36207244      -4.85335285      -7.36042348
Hf       7.35157999      10.23489996       1.60784995      -1.78338029       0.74006482      -1.90079847
Hf       8.68320997       0.24279502       8.97274003       2.74418256      -4.36226742       5.29305505
Hf       4.76906001       5.99100997       7.59315997       1.60156484       4.89387547       0.45763832
Hf       2.79129005       7.77036999       2.93764998      -2.03939669       1.74180424      -1.21397768
Hf       9.45400005       3.18947000       4.03491996      -1.15628702      -1.19931245       2.45891374
Hf       6.06073997       1.40009002       3.59555002       1.80792171      -3.30367677      -2.38521274
Hf      11.51709995       8.04743001       7.74310995       0.30983821       2.38848599       1.03036064
Hf       7.04097998       3.67978996       9.23905001      -1.80075187      -2.31711941       0.72241911
Hf       9.47450001       9.01846999      10.79239999      -0.24407155       4.88744984       2.13557551
Hf       2.55191995       8.09110994       9.62652001      -0.35916935      -1.69055682       1.20606540
Hf       9.65417997       1.94711006       7.05578998       3.14167001       3.32110186      -3.71149419
Hf       5.59255997       9.69220005       4.57982998       0.23662157       5.35409143      -4.67235017
Hf       9.72584002       5.46986003      10.32950004       0.80323345       3.64587106      -3.11138918
Hf      11.21029995       8.73837003       3.44226005       2.31353699       1.07877324      11.34466131
Hf       3.35687000       0.76995099       6.51025997      -1.88268883       1.02032074       1.64820608
Hf      11.89508059       2.91913994       1.91940000      -2.39685945      -3.74565091       0.40663987
Hf       9.14177003       1.22962996       0.97321902      -3.22663667      -2.99778994       1.47507083
Hf       9.80655001       5.79761002       7.05809995       2.56538421      -5.76259014      -0.27346757
Hf      12.03943590      11.56000005       5.49589998       1.30758451      -1.19802692      -1.07492178
Hf       6.33043004       7.30330998       9.94935999       1.97086411       1.25613894       6.30131947
Hf       9.14903001      10.06980006       6.12418002       1.32311248       0.37403109       1.65047946
Hf       2.01812001      11.87048166       2.89769995       0.78327241      -0.40389128       1.30867494
Hf      10.16189996       2.64284999      10.52160004       2.16819318      -4.41343096      -1.02159910
Hf       2.90243000       9.34303995       6.38713001      -3.45932926      -0.15645336       5.95873338
Hf       0.85117195       4.94555994      11.52260862       4.58046552       3.35239385       1.16840193
Hf       6.31246001       7.24461997       1.52771995      -1.18834714      -1.00404566       1.18472914
Hf       6.17759998       9.68091000       8.09294002      -1.17167958       0.94207945       3.50750689
Hf       9.50338006       6.09754996       2.09917005      -3.50564903      -5.68766057      -2.28602794
Hf       3.47432000      10.42649995       0.09961452       1.25673357      -1.39095939       0.81032917
O        4.56771999      11.06390004       7.34882999       0.35862346      -1.66800502      -2.49763419
O        2.79745003       1.83962004       8.47370006       1.14946257       0.38740116      -2.23214351
O       10.63900005       7.45797001       2.31818005       0.07929504      -0.52509922      -1.11437281
O       11.67110000       9.72020005       2.12786002      -1.42743645       6.62202527      -2.07184587
O        2.07940006       3.69968005      10.87020002       2.21514550      -1.43263686      -1.70473129
O        8.74448002       4.73390002       8.35104999      -0.80582703       2.11351473      -0.08525492
O        1.10084004       4.12234004       1.36348998      -0.12880410       0.84784917      -0.90277347
O        8.34423004       2.81555003       5.78918006       1.32604731      -0.51561093      -0.95544230
O       10.10880005       1.66955002       2.91211004      -0.35095075       2.26216189      -2.86894440
O       10.57120000       1.24354004       5.11608998       1.37218220       0.49428172       3.45606033
O        0.74578605       1.27635995       2.56683005       1.02584042       0.11199431      -0.17442371
O        4.49609005      11.84234362       3.57877996      -0.68710476       1.55660009      -0.02649607
O        2.35511002      11.80349769       0.58416803       0.28379434       0.01301586       1.52010922
O        3.37035005       5.11605998       8.23728003      -2.72829017      -5.41741760       2.57278421
O        4.13829004       9.25754004       9.38087996      -0.26888535      -1.26688069      -0.30550195
O        2.43753000       9.64886005       2.14106002       1.66731328      -1.03903816      -1.73257335
O        3.10929001       7.30095002       7.22114994       2.16866550       3.43199415      -0.20942951
O       10.57660001       1.40255996       9.04777994      -1.97507468       1.47469779      -0.59939226
O        5.41435005       2.38541999       9.71420004      -0.19065761       3.78623523      -0.92810596
O        4.54509002       6.91025000       2.50886000      -0.73498783       1.11801459       0.47097437
O        6.60185998       9.29041006      10.16150005      -0.59804520       0.97031609      -3.36898070
O       10.30459996       4.30935996       2.48084001       1.19048642      -0.72773183      -0.86970736
O       11.50329997       4.30135003      10.44239996      -4.41226678      -1.94851993      -1.27205996
O        7.43793995       5.69148006       1.74566994       2.06904731       1.65245581       0.67810481
O        1.35496004       8.71325000       8.25877001      -1.46217870       0.36930057       0.12089102
O        6.92991002      11.68640002       4.09882003      -0.35442558       0.53917873      -0.02719133
O        7.05780002       9.31356004       5.58235004       2.39487851      -0.43982400       3.66842718
O        5.49011005       6.97415994      11.95205821       0.84499947       0.99534408      -2.69853742
O       11.02959997       8.45866998      11.68747761       0.51717571       1.06306097      -0.74478190
O        6.04895002       7.56976005       8.11559999      -0.15341100       1.94091238      -2.56168331
O       10.16550001       5.94311000      12.01007222      -0.35913089       0.60952906       5.36625787
O        1.80675003      11.06670002       6.80467004       0.42719166      -0.37046522      -1.41480775
O        8.30389998       8.56054003       1.00138994      -2.07791908       0.81089231      -0.17366972
O        1.93939994       6.26881995      10.54379999       0.01034078       2.23244953      -1.25876072
O        7.82620002      10.82869998       7.99355003      -3.04326371      -2.45036731      -1.16710487
O        7.97964995       1.83746003       8.26487999      -0.61555666       2.76557000      -0.72062779
O        8.45164996       1.21764994      11.00379998       2.03936941       2.09459309       0.42688076
O        0.92714805      10.52359996       3.91315006      -0.87992737       3.72615590       2.05911367
O        2.20069006       8.88574997      11.53220001       0.86198126       2.41213068      -1.43792844
O        8.79169001      11.33089998       1.07091998       0.35033025       0.69360163       0.49935270
O        6.19184998       9.08685004       2.85948003       0.54240788      -0.67763105       0.24963616
O       11.74956266       6.53125006       6.82921995      -1.14922359      -0.58334303      -2.14846553
O        9.83086998      11.80859994       7.14824004      -0.36425799      -0.20148245      -1.04502861
O       11.47039996       9.71481003       6.03863000      -0.36230693      -0.45155314       2.45370176
O        2.20387996       0.64569405       4.92215002      -0.53073519      -0.08081942      -0.13969960
O        9.44326000       8.40454006       7.56465996       0.92098447       0.88645223      -2.53130078
O        5.08206998       5.84456995       5.81398004       0.75477060      -3.19306873      -2.60594826
O        3.64713002       9.18317998       4.70097002       0.86627373      -1.30333479      -1.48722067
O       10.83479996       1.97326998       0.25125196       1.69133072       2.28613024       0.15483302
O        7.59257998       1.80784003       2.00293997      -2.27147180      -0.06711553       2.00113628
O        5.94855002       5.32290000       9.68087001       0.27372096       0.11649769      -0.79003091
O        4.01657001       2.64047003       5.86113005       0.57880700      -2.66167761       1.22137024
O        6.35899004       4.06640003       7.44383998       2.55629737       1.62176987       6.74459886
O        8.68605995       3.86962997      10.56120002      -2.02698608      -1.20629213       1.16958541
O        1.10716998       7.99714997       3.97464006       0.21255855      -0.96200142      -0.56726557
O        6.19150006       3.30098998       4.18971995       0.97639301      -2.50039507      -1.73742513
O        9.68974999      11.22109999      10.32879995      -0.44481867      -4.66233353      -0.19135013
O        1.14585004       7.11392999       0.99855394       0.47093992       0.51037609       2.54512081
O        9.34010999       5.25002997       4.59727001       0.31407637       0.19131223       0.53413429
O       10.68090001       6.60307995       9.09153998       0.39137769       1.82539281      -1.86492859
O       10.93320005       3.96472994       7.29479004      -3.15159286       0.12361011      -1.40080379
O       10.03380001      10.20280002       4.31861997      -2.43775182      -0.64015839       0.30357877
O        8.37026999       7.72096999      10.11409997      -1.06978443      -4.97746355      -0.37966995
O        5.47462995      10.64329995       0.49148296       0.33074577      -0.91024795       1.39140463
96
Lattice="12.05104552 0.0 0.0 0.0 12.05104552 0.0 0.0 0.0 12.05104552" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.46197693 stress="0.05081399179907445 -0.0017587627315351724 0.0017717357269778481 -0.0017587627315351724 0.022470040819859153 -0.0030477770656532105 0.0017717357269778481 -0.0030477770656532105 0.035158344148021166" free_energy=-2688.46197693 pbc="T T T" config_type=melt 
Hf       5.90527996       3.72598998       5.53035000      -4.77823705      -0.63312654       2.26876884
Hf       3.86605000       2.77298004       9.65710002       0.62405493       3.37702845      -3.43410539
Hf       0.65943695       9.35391006       0.37092901      -0.85061716       0.63206737       4.61596905
Hf       7.06799002      10.49249995       1.69005995      -2.45263703       3.64003918       0.85855667
Hf       9.26234995      11.94737953       8.76673998       1.41119784       2.74419616       0.04063100
Hf       5.14229995       6.02348999       7.50643995      -0.80449359      -4.70656265       1.48463043
Hf       2.28509997       7.49103004       3.01728004       4.76712796       0.75231455      -2.96060202
Hf       9.22525997       3.08948002       3.81953995      -1.62600046      -4.46398282       1.30643813
Hf       6.50650999       1.52355006       2.74343003      -1.48207587       1.94000781       0.62459423
Hf      11.32400004       8.00507004       7.29171997      -0.17298162       2.25222087      -1.42035336
Hf       7.23173999       3.78900995       9.53775997       1.57029350       2.54880425      -1.85464477
Hf       9.54808000       9.00086998      10.36290000      -3.79577487       0.23093845      -6.54518425
Hf       2.68722998       7.92889996       9.68759001       1.61649145       0.88430470       1.81285013
Hf       9.48531996       2.13434995       6.66736000       2.52631691      -3.36795019      -6.18646198
Hf       5.32364998      11.07310004       4.67311997       2.63032917      -5.70357506       1.23570269
Hf       9.81552006       5.58531000      10.26449995      -0.32448385      -0.55863494       3.48269874
Hf      11.36139998       9.16741001       4.22893000       2.68729928      -1.89603693      -2.44614771
Hf       3.21555999       0.80745801       6.73430006      -0.84131331       0.59447571      -6.86610808
Hf      11.64724957       2.74071999       2.08462998       0.17764959      -2.43473931       0.94276953
Hf       8.71514005       1.81422995       0.84972597       2.83979315      -0.43009017      -1.51742656
Hf       9.32961997       5.25546999       6.39814000       1.43841028       2.63632320       1.20574457
Hf       0.25347603      11.67317450       6.00419000      -0.09903919       1.01441086      -2.46010827
Hf       6.54833001       7.28891002      10.93129997      -0.84091607       2.81615105       0.38486468
Hf       8.52676004      10.37299998       5.86615998       0.05303600      -0.30813378      -2.44184300
Hf       2.32215995       0.02735816       2.97265996      -3.75275077      -2.10409571      -0.18407061
Hf      10.69400006       2.15536998      10.37449997      -1.87541749       0.63735080      -3.15188294
Hf       2.40138003       9.30870996       6.54506997       0.91013100       0.33544591      -2.58009059
Hf       1.27355003       4.62717005      11.27920004      -1.69735981      -0.25396398       3.55334546
Hf       5.78420997       7.41466003       2.40793001       0.53958234      -2.48376861      -0.35716196
Hf       6.10528996       9.40021006       7.92203002      -1.20948657      -1.74210162      -3.03928885
Hf       9.03641996       5.69768997       2.41953999       1.68725271       2.32423792      -3.41897193
Hf       3.94906001       9.67544003       0.40828701      -2.32057904      -1.33841801      -3.36066758
O        4.60101000      11.58432251       6.27760002      -0.56847494       1.26889231       4.20573157
O        3.09233998       1.52412995       8.30582003      -0.18963517       2.86636995       8.60258358
O        9.94355000       6.53835994       3.97115994      -1.71039293      -0.41017158      -1.03933834
O        0.00230500       9.17912001       2.28798005      -2.58528100       0.93494411       0.84070174
O        2.57368997       3.28609994      11.00669999       0.34010429      -0.77494456      -0.65480336
O        9.10311997       5.54700997       8.34227998      -0.79136503      -1.15835706       0.81849063
O        0.67159597       3.92168004       1.20547994       1.52033067       2.04560869      -2.63721880
O        7.97545001       1.84567004       4.84260997       0.57665807       1.80517943       1.74977023
O        9.72483003       1.37233004       2.58304002      -0.79539657       1.82317364      -1.86177782
O       10.92259996       2.84432006       4.57251000      -1.14498180      -0.20544385      -0.03167950
O        1.09696004       1.50114005       2.69174997       0.52271301      -0.53070309      -0.37576029
O        4.36738000       0.00552577       3.50338005      -4.68918464       3.23029508      -4.36534516
O        1.64445000      10.93899999       1.11328004       1.88293149       0.45598558       0.96451270
O        4.19140003       4.69441995       8.89683005      -0.38766069      -0.94058649       0.01326494
O        4.57237997       8.18795996      10.77370001      -2.44551300      -0.36741619      -0.96601351
O        3.60193001       9.02530998       2.04384997      -1.55802517      -1.75049411       1.87034366
O        3.80272995       9.08537999       7.91088003       2.94797045       0.23814615       1.39433441
O       11.17709996       0.84519598       8.91715004      -1.79457524       0.20102246       1.18825945
O        5.83813997       2.64244998       9.77508000      -1.37137067      -1.72960652       1.24482354
O        4.24102997       6.44635997       2.73163001      -2.78765965       0.68442894       1.74512471
O        6.66736000       9.12679003       9.68423006       1.69483891       0.33159519       0.68356024
O       10.11630005       4.08627996       2.48990002       1.77137686       0.68698426      -1.74794492
O       11.50870003       4.24249996      10.62710001       0.34499109       0.10247944      -2.27179686
O        7.18485997       5.88174005       2.06304005       0.82217444       1.07422310       3.01995615
O        1.94855994       7.65534002       7.78107002      -2.08537323       1.08178813       0.70453052
O        6.96998995       0.02004077       3.94064995       0.23607994      -2.40898173      -1.66624309
O        6.59625003       9.48448001       5.79997997       2.17938216       1.29645376       1.07500023
O        5.79730994       6.94705994       0.58407802      -0.27853410       1.51063569      -2.12504231
O       10.90750000       9.73804003      11.16020006       5.59033674       0.80729239       3.86262971
O        6.47192000       7.35694999       7.71428000      -0.71729656       3.14702123       0.04151836
O        9.80512000       5.32637003       0.26528003      -0.79442619       2.66360385      -0.96660640
O        1.61353003      11.13980005       7.29629997       2.47354858      -1.54913486      -0.34716194
O        7.86384998       9.16393003       0.93018501       3.21464828      -3.51193016      -3.17869581
O        1.86810005       6.30763002      10.57230005       0.46166284       1.71226195      -0.93323784
O        7.73649995      11.37180003       7.25771999      -0.53014809       1.05607952       2.90532700
O        8.58975001       1.86552004       8.18464002      -2.50156670       0.08733185       3.60392482
O        9.25276997       0.85988006      10.81090002      -1.20571421      -1.47703508      -2.20404989
O        1.11597996      10.84629997       4.13633000       0.52457533       1.62975710       0.72195994
O        2.16752997       9.48407003      11.10500000       0.67458380      -2.35586295      -2.19730471
O        7.37684000       0.39032601       0.81955606      -0.20153533       1.58361495       2.50071325
O        5.86695004       9.35572001       2.66083000       1.46042236       0.98882637       2.31363292
O       11.00630001       6.48360999       6.43926998      -1.30256181      -3.14488730      -0.97613357
O       10.46859996       0.31035805       6.47043001      -1.99481632       1.24054517       1.46609786
O        0.20524798       9.39710004       6.13844997      -0.06780511       0.80873404       0.70917202
O        1.35123999       1.18853003       5.69818997       1.52805840      -1.35484236       0.56965005
O        9.48061005       8.78040996       5.98882998       2.19923772      -2.16931365       1.56788453
O        4.46877003       5.15105997       5.94105999       2.36471077       0.06892119      -1.26970142
O        4.07528001       9.63955997       4.85571006      -3.91798946      -2.61511155       1.65092982
O       10.77470001       2.02389995       0.11702505       1.92500183       0.40316531       5.96971477
O        7.77057995       3.18856999       1.87354001      -0.53429350      -2.58034431       0.88692963
O        6.57813996       5.58199006      10.16510004       0.70089746      -2.71807711      -0.82538399
O        4.45536999       2.39978001       6.38448002       2.17836575       0.38652429      -1.69550004
O        6.64129997       4.64828999       7.33361000      -0.74426383      -1.22478895       0.95643357
O        8.85165996       3.46976004      10.77840004      -0.69871317       0.83946588      -2.49749518
O        1.31337006       7.95894996       4.50216998      -0.67065978       0.42837054       1.72392941
O        5.00415001       2.67080995       2.86386999       2.56908678      -1.25754004       1.48513664
O        9.49771000      10.11660000       8.37794999       0.82465399      -1.13388274       2.93526376
O        1.42102000       7.60101005       1.37442005      -0.32303232      -0.57862645      -2.74235796
O        7.72611003       4.35991004       5.18669998       3.67962827       1.14475072      -1.06854375
O       10.46759996       7.74591001       8.90821998       0.05918239      -0.21990248       4.54796852
O       10.37630003       3.76582001       7.00876997      -0.78877870       0.64220853      -0.38075480
O       10.31749997      10.62699998       4.59800001      -1.11204582       1.70486052      -0.45508527
O        8.70397006       7.35452001      10.61989999      -1.32963197      -2.94803570       1.61628867
O        5.49808995      10.64769994       0.46331895       0.79574771       1.19934264      -0.26756133
96
Lattice="12.05841082 0.0 0.0 0.0 12.05841082 0.0 0.0 0.0 12.05841082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.3053393 stress="0.018354897736128545 -0.010123755932664276 0.011874117461844316 -0.010123755932664276 0.016623072072229805 0.004390651104675014 0.011874117461844316 0.004390651104675014 0.0234409714462362" free_energy=-2685.3053393 pbc="T T T" config_type=melt 
Hf       6.04251006       2.91816002       5.60842005       2.66778138      -0.49946852      -0.68845204
Hf       4.40885995       3.34897002       9.90836000      -1.43838538       1.89565238      -3.31576494
Hf       0.87356301       9.10388999       0.44177206      -5.89220526       7.06050700      -2.41478766
Hf       6.74055000      10.69000005       1.09006997      -1.66039202       2.83778880       2.00394117
Hf      10.29410000      11.96291894       8.90496998      -2.66349157      -1.31279027       1.19837985
Hf       5.46754996       5.71936997       7.78575001      -0.09580138       4.42681978       5.00849255
Hf       1.98204002       7.38239002       3.11231997       0.43038450      -2.39545042      -4.19082037
Hf       8.75192994       3.06297996       3.37684002       2.03626441      -1.26005231       0.08812809
Hf       5.73454005       1.79362000       1.94358997       0.78155066       0.02000673       2.88852389
Hf      11.18190001       8.34690999       8.02073998      -6.47982729      -0.92048867      -0.97958653
Hf       8.26082005       3.28932996       9.14113999      -5.65973319      -3.08444936      -2.43132596
Hf       9.27432996       9.04630999      10.91930002       6.88812248      -4.29591258       0.67632586
Hf       2.40863006       7.80621000       9.59934995      -1.92336611      -3.36417787       3.22957541
Hf       9.31154005       1.72057002       6.15500997       1.69262898      -2.50733264       0.53533071
Hf       5.12018995      10.62819997       4.67361997      -3.23510494       3.72462287      -0.44688872
Hf      10.04430001       5.82791002      10.78769995      -0.69950079       1.04930706      -2.24095358
Hf      11.42380005      10.02870004       4.23565005       2.80710176      -4.64485117      -3.13758437
Hf       3.84337005       0.64396098       7.32060996      -2.81463379      -0.03455137       1.87374541
Hf      11.80814188       2.92920998       1.79500997       0.75267553       0.11485685       0.44602988
Hf       8.62337004       1.78230004       0.22612499       0.94151128      -2.82546109      -2.51533088
Hf       9.29689004       5.01191000       6.53521998       2.67733887       0.05127710       2.26231157
Hf       0.68359095       0.46472995       6.13640999      -2.16461056      -3.05570427       3.48330344
Hf       6.40369998       7.83664000      10.73450005       0.21627340      -3.06761759      -0.12574688
Hf       8.48519994       9.98380995       5.78910002       2.90890397       1.97379061       3.79402251
Hf       1.71520994      11.73478683       2.80380999      -2.19152907      -2.75137751      -3.60287670
Hf      11.09139995       2.72839994      10.00199995       1.15102887      -3.90625675       1.11479021
Hf       2.13842000       8.95633001       6.47915006      -2.38947565       1.75173394      -2.35963120
Hf       1.39145005       4.53546000      11.54339995      -4.18140294       2.10695145       0.88506585
Hf       5.44354998       7.73960995       3.46452999       0.46244548      -7.06558148      -2.24147991
Hf       5.12884005       9.15279999       7.65822002       3.46964132      -4.70027525       1.60603863
Hf       9.44619005       6.33080001       2.25928001      -3.80958710      -8.90288723       0.55806751
Hf       3.82348006       8.96730003       0.51893902      -0.81000801       1.36080017       0.83236371
O        4.84162004      10.94129999       7.30116999      -1.93926262       3.73940632      -0.90733056
O        3.89507000       1.78203006       8.98800999       0.51810773      -0.48517669      -0.60357506
O        9.75100003       7.90065003       2.05855004       2.47941345       8.77585740      -0.02944330
O        0.29320303      10.08540002       2.18821003       1.29244803       2.42998057       1.14876544
O        2.87890000       3.64337998      11.14459997       4.30540598      -2.68727885      -1.06487829
O        8.63037995       4.92490001       8.52702997       1.75145166       2.61608504      -1.15689848
O        1.22555996       4.23675001       1.40264001      -1.26461430      -0.05267273       0.07285592
O        7.27845002       1.93308999       4.49316995       1.54316127       1.32349974      -0.66936182
O        9.72987996       2.03687999       1.72213002      -0.53987316       0.26804878      -0.02643456
O       10.23200002       1.51357004       4.30106994      -2.93329347       2.74239872       0.93851744
O        0.97955294       1.38126998       2.13409996      -0.06593126       0.40594334       1.01353211
O        3.28373004      11.02321084       3.55589994       0.86471077       2.49915425       2.27538688
O        2.93839994      10.93100005       0.49615405      -3.87065525      -3.59974954       0.33080378
O        3.70177994       5.25310004       8.35811997       0.44815886      -2.30435201       1.02295398
O        4.05671999       7.98808002      10.58269997       0.43156714       1.99237363       2.73717358
O        2.77744994       8.88936001       2.53761997       3.32482776       2.14833076      -2.85631743
O        3.36390002       8.17841998       7.97104004       2.15713167       1.96974914      -2.77442459
O       11.77024881       0.67627595       9.62386000       1.63137482       2.77284047       1.36388809
O        6.15665003       3.67924000       9.06133996       0.69762250      -0.91859472       1.76093817
O        3.66116999       6.45546999       2.58091002       2.63970131       1.47032400       2.46403456
O        6.20573005       9.19228996       9.42823001      -0.96906197       2.15261295      -3.48836298
O       10.46090001       4.32803001       2.78608002      -0.98646696      -0.97431485       0.42541695
O       11.44147780       4.65658999       9.86154997       1.35954805      -1.86017645       0.53365275
O        7.09980997       6.82687001       2.92956004      -0.78722451       1.12344995       1.52598195
O        0.97924497       8.34827994       7.95461998       0.33708838      -1.60040894       0.67813052
O        6.25155997      11.48766586       2.92966000       1.22259642       3.76456661      -0.48669501
O        6.58178004       9.98718004       5.73406001      -1.15885763      -1.12825441       0.87381855
O        6.13004001       7.59993002       0.50917906      -3.03960092       2.04674687       2.73624807
O       11.00090001       8.82333997      11.92632082      -1.55166027       1.03576964      -0.32139273
O        5.82923005       7.46529003       6.73280994      -1.00397300       0.03066323       0.77828825
O       10.35859995       5.77649006       0.55466399      -0.06455795      -0.11034835       0.97025670
O        1.99849999      10.80830006       6.98089004       0.15777720       2.78514181      -1.01212294
O        7.82902994       9.67268004      11.86328982      -1.97607710       1.02822127       0.91475353
O        1.91249000       6.12915999      10.70239996      -0.16868432       1.16330898      -0.55139793
O        8.70515006      11.93128985       6.84283004       0.36690333      -1.98749663      -1.38390748
O        9.35662005       1.62770000       9.05923999       1.06732116       1.58851250      -0.80725205
O        9.47221005       0.37685898      11.19900004      -1.91268651       1.60631660       2.16968447
O        0.09883375      11.73693383       4.45493996       3.69320456       3.53088583      -1.77897719
O        1.28385996       9.00714006      10.50570002       0.96512505       0.61322939       0.95799390
O        6.45951004       0.72509202       0.51011503       3.33491883      -2.36152236      -2.82195794
O        5.60425001       9.56524997       3.34120006       0.80108258      -4.64180363      -2.78185716
O       10.45810005       6.48785997       6.45579002       0.42261448      -0.47355802       0.97199947
O       11.05459997       0.54603306       7.26999997       2.69220954       1.11761732      -4.18831059
O       11.65296388       9.80037005       6.04167996       0.99950451      -0.81300366       4.08389947
O        2.06268004       1.63324000       6.64427999       1.98764077      -0.99810820      -0.19011341
O        9.32961006       8.67686995       6.86901994      -0.08265638       1.12266090       1.17968349
O        6.23710001       4.71037002       6.49648004       1.15680983      -3.60863986      -3.68244981
O        3.69546001       8.97553002       5.34708004       2.83149578       0.46383297      -0.31254721
O       11.66490002       2.65627003      11.92760576       1.00281392       1.06069470      -1.75247338
O        6.93328006       3.28473004       1.82769996       2.99283634      -1.24626898       0.11999004
O        6.11748998       6.31686001       9.70076999      -1.38845960      -1.78805224      -2.64467248
O        5.16455996       1.35492995       6.23711002      -0.56953494       0.12010652      -0.29130817
O        7.76938000       2.39308002       7.16643003      -1.93726038       2.37087692      -0.18043121
O        9.39544006       3.17561999      10.89889996      -2.94163433       1.83926232       1.25407022
O        0.93910204       8.37551001       4.29053004      -1.24591981       1.28373597       3.83753633
O        4.71543998       2.40299999       3.27326997      -1.71650390       0.81756103       3.41926447
O       10.10590004       9.92528000       9.47290003       0.88573396       1.30163341      -2.84524196
O        1.24509000       7.59696004       1.18382001       1.15401201      -6.55231102       2.40292897
O        8.55956995       4.29832002       4.91200004      -0.58753023      -0.64338738      -2.16450450
O       10.77619996       7.33280005       9.75944996       0.07796856       0.89063718      -1.76523860
O       10.42850003       3.32445997       6.82536006      -1.42285263       0.67810539       0.12868222
O        9.61197005       9.85131997       4.27592996      -3.27910120       0.29346409      -1.41172981
O        8.34079999       6.76735006      10.78740006       0.27456639       3.12783920       0.68583861
O        4.92791003      10.42219999       0.90084902       3.76048214      -1.05539462      -0.61856672
96
Lattice="12.06323219 0.0 0.0 0.0 12.06323219 0.0 0.0 0.0 12.06323219" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.49251287 stress="0.02442488193995747 0.0029654748036627952 -0.00802037662588267 0.0029654748036627952 0.056412117176488516 0.01434037309103144 -0.00802037662588267 0.01434037309103144 0.07531933630996597" free_energy=-2690.49388115 pbc="T T T" config_type=melt 
Hf       6.21957995       2.68380003       5.75454006      -0.46426046       4.51321572       2.89492472
Hf       4.61112997       3.18731005      10.19260004       0.79551905       1.89134329      -1.45237330
Hf       0.18729700       8.90392005       0.53087004       4.99404653       1.49110944      -0.53086511
Hf       6.51052002      10.87189995       1.11011002       1.24113686       2.30389721      -0.69150674
Hf      10.91940001      11.82090622       8.62206999      -1.22380573       1.04214649       1.56527148
Hf       5.38189994       6.21365003       7.59157996      -1.35911870      -4.82259886       0.96788533
Hf       2.30149003       7.55763994       3.32804997       2.60057955      -1.48303529      -1.95416486
Hf       8.90672994       3.35901002       2.97594003      -0.93196617      -2.81327706       0.51720356
Hf       5.79976005       1.84029999       2.11013001       0.05935605       2.19173030      -3.87532478
Hf      10.51120002       8.38855996       8.22310995      -1.39207705      -1.52265790       1.33203069
Hf       7.91811996       2.92293998       8.88824002       1.95128287       0.49626634       5.38998544
Hf       9.26989994       9.74200997      11.31690004      -3.69740219      -0.34706199       0.92041448
Hf       2.07579998       7.61853996       9.60937003       4.31575227       2.55735833       4.20132154
Hf       9.75541994       1.32594995       6.38783996      -5.52821928       3.19495113      -3.38744209
Hf       4.90917999      10.65719999       4.02129003       4.90606973      -3.99895866       1.92794935
Hf       9.65406998       5.92118999      10.40150000      -1.61930420       0.68595466       3.82949711
Hf      11.40079994       9.64329003       4.47715005      -1.99707734      -0.40539443      -2.54999623
Hf       3.95287003       0.47736695       7.42279001       2.24136803       1.90417709      -1.43507644
Hf      11.74289825       3.12361004       1.74088002       3.96760547      -1.96560350      -0.15034893
Hf       8.50381002       1.90329998      11.92532616      -2.77238665      -1.51832553       2.69132589
Hf       9.64321994       4.82141998       6.70705999      -1.25409749       2.84560417       1.35356345
Hf       1.35669997       0.39698203       6.15198001      -4.98433057       4.37303443      -4.98625399
Hf       6.35055999       7.75664997      10.52179998      -0.95463756      -1.79250265      -0.44852665
Hf       8.40891002      10.04469999       6.53708000       3.39514496       1.35134691      -0.57608469
Hf       1.63304003      11.65482821       2.58183001      -4.07450910       1.03891269       0.86499393
Hf      11.38610005       2.75108995      10.04719998      -3.69183839       1.10666237       3.78528487
Hf       1.88515000       9.06853999       6.34807002      -1.67494824       1.01390609       1.25186214
Hf       1.52335003       4.78395001      11.60304920      -2.30672313      -0.53007764       2.16765109
Hf       6.01962006       7.06485003       3.55398997      -4.18591775      -0.92023640       1.95107381
Hf       5.28039001       8.91076003       7.10994999       0.74609077       1.81711842       2.19957952
Hf       9.44782996       6.54088004       2.46715005       1.12296437      -2.69544769      -2.91412453
Hf       3.24363003       9.56354000       0.26834105      -5.34076844      -9.27813111      -2.58293019
O        4.46922004      10.69900006       6.90000005       0.09109116       1.52121556       0.70606144
O        4.32291004       1.55520999       9.09266006      -0.84616874      -0.90325750      -2.09284197
O       10.57990001       7.49490003       3.68088999      -0.99965532       1.88400686      -0.32802667
O        0.04506824       9.90166999       2.61039997       0.02169488       2.08622033       0.20074351
O        2.87354997       3.90411998      10.66980004       0.38487732      -1.58383474      -0.06644137
O        8.29967999       4.84674999       8.66696005       2.91540312      -0.51997928      -0.14190910
O        1.23571999       4.56259995       1.49437004      -1.82697786      -1.15059650      -0.78504016
O        6.45806004       2.79671997       3.96603005       1.47556385      -0.12181501      -3.08799599
O        9.71355003       2.06374001       1.70450998       0.52904530       0.98854767      -0.35479229
O        9.60108995       1.83998997       4.42996001      -0.97381914       0.87648643       1.56952154
O        0.86133601       1.64841004       2.68533001       0.19350816      -2.80453984      -0.83117472
O        3.34608004      11.49158421       3.57039006      -2.34701404       1.26007232      -1.42119179
O        1.69801996      10.60219998       0.80113397      -1.51573650       2.06770485       1.44643350
O        4.62696996       4.73468003       8.90401994       1.05943112      -1.50066330       0.56624765
O        3.55735996       8.05301005      10.98429996       0.10627213       2.76324102       0.13814314
O        3.34336003       8.61039001       2.25976994      -0.33972915       3.08011820      -1.17635844
O        3.97652000       7.79651003       8.13545995       0.25657758      -0.52576325      -1.95961762
O        0.20358803       1.17465000       9.43263994      -1.11020122      -2.29138597      -1.68565122
O        6.62785003       2.43544004      10.30690001       0.40314605       1.20122162      -0.31372793
O        4.11960996       6.40656005       3.39446000       0.50943706       1.25133170       0.73092767
O        5.99332004       9.19603001       9.24086000      -0.75637007       1.70564476      -3.08020583
O       10.47170005       4.43976995       2.39861002      -2.20718171       2.21306895       1.13943040
O       11.77219996       4.66488000      10.59009995      -0.61498439      -0.44781219      -2.01813032
O        7.55557001       6.01353994       2.67315001       0.65962727       1.20290406       1.56319878
O        1.32023005       8.10191995       7.93799003      -1.91733671       0.63534351      -3.50002677
O        6.31348003      11.63893514       3.07715996      -1.67451293       0.10612789      -1.50772219
O        6.86780002      10.35650004       5.62511002      -3.17557025      -0.85969132      -0.22330114
O        5.36738003       6.50587001      11.51229424       1.51371881      -0.11982890      -0.42401177
O       10.41600001       9.02791995       0.51838302      -1.97110706       0.09234077       0.40999885
O        5.92357996       7.40608002       5.72988004      -0.51118657       1.03772782       0.35105854
O        9.40265002       6.09568995       0.38320401       1.46957697       0.27551742       0.22329112
O        1.85755005      11.16190005       7.22232997       2.30351284      -3.40542182       2.91207703
O        7.64770005       9.38284002       0.55672094       0.28496867       1.25752391      -1.15301375
O        1.47261002       6.54085000      10.99529994      -1.01392389      -0.78987833       0.89717206
O        8.83185997       0.00186473       7.77484000       2.51274282      -2.81499102      -2.69823966
O        9.37419997       1.58938995       9.43666001       2.81260227      -0.32799556       0.09194543
O        8.67933005      11.89746818      11.93366620       0.61365621      -1.85862342      -0.79106977
O        0.74441796      11.28879995       4.66792005       0.81019410      -0.67278816      -0.51805582
O        1.28689994       9.12280004      10.56340004      -1.21445191       0.37378733       2.16242871
O        6.08584997       0.73563001       0.38835996       1.63694920      -2.28040275       2.50259007
O        5.58348994       8.84258998       3.02853994       1.20005841       2.45457697       1.21136549
O       10.45179994       6.68577996       7.55192004       0.36990171      -4.69807457      -2.29003468
O       11.42330004       0.69010096       6.71137995       3.95397696      -1.75233210       1.62309570
O       10.93450004       9.73185997       6.91170006       1.62432572       1.35774961      -0.33710491
O        2.75361997       1.72480999       6.04161000      -0.26114023      -2.82581920       2.54378589
O        8.46855004       8.25470995       7.38295999       1.71064450       3.40891317       0.02141891
O        5.62593997       4.74999997       6.32916995       1.35356747      -3.48234669      -1.12575035
O        3.48624998       9.00902000       5.46684994       1.95396641      -0.60035625      -1.26583576
O       11.91222320       2.58903997      11.98120233       0.29879346      -0.61176374      -1.74640887
O        7.38378994       3.05250006       1.22227998       0.47943725      -1.51945837       2.00977562
O        6.76547004       6.74701004       8.67462998      -1.01649906       0.61803433       0.79104696
O        5.21494999       1.11622004       5.82926997      -1.21939713      -1.84285473       2.31454788
O        7.81547005       2.56640005       7.10506004      -1.89265312      -1.65947841      -5.46956256
O        9.42726999       3.27371995      11.08060002       1.47110554       2.38787494      -1.63271290
O        0.95199795       8.27618998       4.70755995       0.59390098       0.95052296       2.22096490
O        4.39429000       2.60673998       1.20457996       0.90621662      -0.62287795       1.20845754
O       10.88520003      10.19480002       9.74804002      -2.36927617       0.93805391      -0.46324488
O        1.15209996       7.86917001       1.73984994      -0.86230896      -2.31983560      -0.50640158
O        9.41418995       4.64231005       4.83366995      -0.88163095      -0.00098020       0.46011041
O       10.74269996       7.37979002      10.04429998       0.80291906       1.05212936      -0.29691466
O       10.15240005       3.10210998       7.32533996       2.06477899      -0.00389982      -0.13246855
O        9.70301003      10.56910003       4.90023004      -0.32316921      -1.03543160       0.66518909
O        8.29790995       7.69998994      10.76140002       2.41483330       1.10673601      -0.69697357
O        4.75310999      10.28259996       0.55330596       7.19645093       4.07460749       1.16413187
96
Lattice="12.06624222 0.0 0.0 0.0 12.06624222 0.0 0.0 0.0 12.06624222" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.21098518 stress="0.03590254263682737 -0.010701483399151597 -0.004233722226337957 -0.010701483399151597 0.03662623839854748 0.0009887353675208492 -0.004233722226337957 0.0009887353675208492 0.04230729010772494" free_energy=-2695.21098518 pbc="T T T" config_type=melt 
Hf       6.37828997       2.66742999       5.62975001      -1.70193472      -1.11182073       5.11989977
Hf       4.71160997       2.96396996      10.17400000       2.23014521      -0.62030271       2.54888053
Hf       0.08765389       9.03201994       1.09432998      -0.55941248      -0.06453441       0.35553611
Hf       6.65324994      11.12019996       1.02535005      -4.83229673       1.28044012      -2.37593004
Hf      11.10340001      11.52989920       8.60435998      -0.63520410       2.10295325      -0.60121579
Hf       5.11121001       5.85029003       7.37960997      -0.71208084      -0.12075506       1.40455704
Hf       2.73103996       7.83577004       3.29065997      -3.58327701       1.56857170       0.76896175
Hf       8.72957005       3.28424000       3.22105006      -0.09874737       0.95664531      -1.34546248
Hf       5.99989997       2.05921006       2.12548003      -0.80331711       1.24651691      -0.05675515
Hf      10.32339999       8.05199999       8.21217996       0.34578705       3.01326321      -0.82487990
Hf       8.32323005       2.70958003       9.07726003      -3.77238166       2.73429312       3.11732052
Hf       8.87935000      10.06200005      11.46650003       2.09956232      -1.68726046      -2.48964424
Hf       2.25403003       7.88107998       9.84711005      -1.48647187      -3.46850568      -1.46672427
Hf       9.73338005       1.57369994       6.23226997       0.85620277      -0.60489798       0.13692965
Hf       4.93587001      10.49690000       3.93090998       0.67857250       0.92322909      -0.89741894
Hf       9.40038000       6.15590997      10.49130006      -7.21631809      -5.33755956       5.67162286
Hf      11.17649996       9.07903002       4.40270995       0.50245519       1.00014894       1.76613239
Hf       4.06771004       0.43447304       7.62396996       2.10920832       0.19886881      -0.47921692
Hf      11.81176022       2.75284004       1.62768998      -1.94583506       4.13611025      -2.49205974
Hf       8.37493004       1.89446000      11.93205825      -0.33450333       2.26937412      -0.78829493
Hf       9.79637995       4.90945001       6.91873997      -1.77004234       1.92460497       0.23480402
Hf       1.42900000       0.22287797       5.91485999       1.43048100       0.44640787       0.64444445
Hf       6.39668000       7.94862005      10.27260002      -1.91737781      -5.03461480      -1.28634367
Hf       8.60375003      10.48990001       6.50842994      -0.61385412      -2.03386874      -3.10928108
Hf       1.16982001      11.65942428       2.55690997       4.07686072      -4.13618832      -0.19737838
Hf      11.20349999       2.77555004      10.34870000      -2.24125587      -3.31328402       0.43243273
Hf       1.80224000       9.33133998       6.41661995      -0.69814694      -5.38629299      -0.54840407
Hf       1.37258006       4.58978002      11.49090002       1.41543000      -4.92780416      -1.68999017
Hf       6.02413996       6.75688002       3.94394997       4.05891726       3.43377671       2.19022237
Hf       5.46941004       9.15115997       6.80062003       1.53128733      -0.88999428       5.38317953
Hf       9.69353997       6.53505000       2.35791000      -1.74937638      -5.30817298      -2.07182959
Hf       2.79709998       9.74270001      11.99175984       4.25289934       4.87573759       4.22298403
O        4.22084996      10.54620001       7.52269002       2.42410595      -1.84139823      -2.41334174
O        4.29941000       1.19040997       9.36468998      -0.03103429       0.03377251      -0.85490594
O       10.14180002       8.01969999       3.29273995       0.58196377       1.43582602       0.89034836
O       11.59542517      10.21420001       3.01438996       2.64307004       2.03686291      -4.72220101
O        3.17602994       3.76979005      10.93460004      -2.41023983       0.88495284       0.38931236
O        8.86891005       4.83065998       8.67755996       0.43110383      -0.86612273      -0.38066485
O        0.80232197       4.63508997       1.21294995      -0.88050056      -1.73658120       1.90439743
O        6.81578995       3.00559005       3.86354994      -0.65787281       0.50622479      -1.74154713
O       10.02710001       2.15158004       0.84614801       3.29281342      -0.07656339       2.59247902
O        9.14083995       1.68364996       4.36221998       0.47073482       0.64034710       0.95871710
O        0.34947795       1.29815994       2.70787000       0.72137049      -0.13207746       0.89544718
O        3.10500997      11.46759999       3.24805998       0.17733299       1.26491667       0.09073435
O        1.61612002      11.26639998       0.53439794      -1.58444759       0.33361847       1.79346547
O        5.43728995       4.05619004       8.88429004      -0.57077058       0.98113384      -2.11860794
O        3.78450001       8.82631996      10.50910006      -0.32507707      -0.37682292       0.31125388
O        2.38297002       9.38493002       1.93590995       0.62412400      -2.61829451      -0.92275796
O        3.61920999       7.22403002       7.43266005       0.69625940       0.17380219       0.43273208
O       12.02657638       1.10595001       9.72444994      -0.67873113      -2.97526407      -2.69775569
O        6.88319994       2.34827004      10.65340001       0.25036601       0.10908319      -2.65805166
O        4.31149000       6.63386999       3.33720996      -3.82680707      -0.57514381      -1.62797760
O        5.98626005       9.23182002       8.73926998       0.22743997       0.40246829      -2.14017848
O       10.31040006       4.36741004       2.79255004      -0.17913324       0.50522500      -0.08458554
O       11.90332418       4.24773994       9.55193996       1.35673139       1.30376064       0.91861588
O        7.95137996       6.48023994       3.31936001      -0.09105578      -0.99511501      -1.73035289
O        1.37701006       8.35553995       8.24340004       0.00064732       0.77834220      -0.61686748
O        5.94141996      11.75082317       2.67004004      -1.49314676      -0.54744243       2.89433901
O        6.86571004      10.49410003       5.68619999      -3.65254083      -1.14345594       0.57124712
O        6.19479995       6.10753001      10.95930000       0.37424429       3.76329609      -0.25746506
O       10.38089997       9.06705006       0.15980000       0.41851785       1.72425408       0.54316212
O        5.73746005       7.13914002       5.90910005       0.66360244       0.61084939      -1.90034853
O        9.75666995       6.30834003       0.39907902      -0.14699406       0.45280434       0.27342493
O        2.12717003      10.93700002       7.21566003      -2.23362314       5.17123296       0.63500506
O        7.57160995       9.50101004       0.79397503       2.05750872      -0.81050648      -1.65953477
O        1.65821999       6.25206995      10.91100004       1.32910732       5.23675909      -2.14743418
O        9.34087001      11.97986651       7.46872002       2.30815515       2.08029641      -0.24126808
O        9.54701006       1.40399006       9.70639004      -0.02681738       1.92913435      -0.75532292
O        8.44081003      12.03957450      11.27789996      -0.10163028      -4.40402346       2.16634312
O        1.35432999      10.65050001       4.75910005      -1.57893444       1.73081329       1.42688397
O        1.16616997       8.92475998      11.38009994       0.07508880      -0.93274648      -1.03335102
O        7.16187994       0.99656205       1.10298003       0.24263824      -2.51180523      -0.67643449
O        6.01972999       8.77339006       3.51793005      -1.57775123       0.76597911       0.45549106
O       10.75219997       6.62785002       7.06178998      -0.30427193       1.36029199      -0.51902099
O       11.69880524       0.57971501       6.33365995      -1.69353631       0.62592917       0.77806133
O       11.63260006       9.75700997       7.31105996      -1.47153557      -0.28823650       0.12785739
O        2.83181999       1.54258002       6.78429995      -2.66835055      -1.12721384      -1.76132275
O        8.40348999       8.85839999       7.40234000       3.06144275      -2.07028041       0.93288237
O        5.28618995       4.18370005       6.05487003       0.74418185      -0.24510260      -0.42878999
O        3.47807996       9.12796998       4.51660997       1.37111402       0.35031551       1.43436077
O        0.32947695       2.58456000      11.83742223       0.92906214       0.49293898       1.48543583
O        7.67236995       3.21318999       1.51883003       0.64533387      -0.02433566       1.83807894
O        6.20954996       6.80990995       8.51751996       0.71250912       0.36792898       0.64465339
O        5.41078005       0.88917804       5.68712994      -0.31783742       1.42213458       1.13275282
O        7.74525005       1.97391994       7.30869003       1.23567204       1.28080067      -2.28394910
O        9.01749002       3.76059003      11.13009995       2.09020006      -0.44377240      -2.73056014
O        1.14515999       8.08583000       4.68478997      -0.30893703       0.21773703       0.70246995
O        4.92096000       2.75266001       0.86676294      -0.13704642      -0.40701979      -0.01486641
O        9.82696003      10.39659996       9.35522003       0.78349351      -1.55320775       2.13736510
O        0.49361706       7.54866997       2.09263005       0.13517381      -0.32223138      -0.23992741
O        8.46521003       4.97704003       5.57949001       0.32949250      -1.81839543      -0.24269362
O       10.80340005       6.86168004       9.77757000       4.39220015       3.93512383      -3.57215666
O       10.62719997       3.22282995       6.75422002      -0.13745672      -2.64834824      -0.25577700
O        9.62237002      10.28970006       4.80202003       0.83888832      -0.71037292       2.17589409
O        8.37123005       7.91946004      10.41309995       0.94827878       1.46862614      -0.34741900
O        4.89951998      10.65539999       0.18065397       0.58613575      -0.24078743       0.96714813
96
Lattice="12.07800252 0.0 0.0 0.0 12.07800252 0.0 0.0 0.0 12.07800252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.27357431 stress="0.05967656225832253 0.0010742584042579485 -0.0036149692080190417 0.0010742584042579485 0.04936172346623722 -0.0016555913159408899 -0.0036149692080190417 -0.0016555913159408899 0.05028668816785671" free_energy=-2684.28066924 pbc="T T T" config_type=melt 
Hf       6.22546001       3.23446999       5.84902998      -2.42803813      -2.30333888       2.36988525
Hf       4.46158997       1.56040002      11.29420006       0.80824713       2.33802759      -0.11011114
Hf       0.55118097       8.33094005       0.84095097      -3.65220067       3.25167850       0.66713521
Hf       6.66837003      11.11820001       0.64554399       0.57640571       1.84740320      -3.02938407
Hf      11.35600006      11.26030001       7.52522000      -0.76185737       1.81749069       1.60124312
Hf       4.43578001       5.09428998       8.09907996      -1.45171120      -1.39072610       0.94173601
Hf       3.05643999       7.60882998       3.27392001       1.25471278      -0.74125973       2.64163311
Hf       8.79817999       3.85444002       3.40657996      -0.38683428       1.96009761       1.26308831
Hf       5.84209999       1.83725997       2.25960996       4.27208117       4.01572657      -2.13236148
Hf       9.38023004       8.41686006       8.00924004      -0.02033353      -0.05180777       0.53182749
Hf       7.62082995       3.38436006       9.15493000      -0.56192693      -1.38652624       2.24794477
Hf       9.16553002      10.11440000      10.85379998       0.44966951      -1.49410545       2.74433524
Hf       2.63600001       7.62141006      10.20390005       2.97311031      -2.27087667       1.85770514
Hf       9.59282994       2.18611000       6.22673002      -0.49048388      -1.19218967      -2.33953194
Hf       4.96012004      10.94150005       3.74838006      -4.03211108      -1.89397762       2.22687014
Hf       9.01178997       6.24682999      10.69370002      -0.05884374      -3.08690757       0.30668525
Hf      11.71785448       8.95135998       4.38623000      -1.14501576       0.99668980      -0.48104676
Hf       4.17725000       0.40826801       7.56874997       1.20562089       1.42710687      -1.31132924
Hf       0.32711796       2.25989005       1.77393005      -2.12236082      -0.33905836      -5.61105731
Hf       8.69799997       2.10320997      11.66262854      -0.79896308      -1.03594120       2.27547016
Hf       8.99547006       5.38902996       6.72150998       0.49686123      -0.42492658      -0.46594057
Hf       1.48245995       1.51877005       5.55386003       0.91728963       1.40894682       4.22796585
Hf       6.12853996       8.01806000      10.26879999      -3.19070022       1.00732487       1.55959039
Hf       8.30833003      10.66629998       5.25391998       3.85438441      -1.90803702       4.76766490
Hf       1.66167999      11.63221951       3.69024996      -2.38542926      -3.11691236     -10.45452625
Hf      12.06055778       1.59772999      10.54810006      -5.13224075      -0.23700641      -4.33384342
Hf       1.84984996       9.39743999       6.87918999       1.82105198       2.19124491       0.39317732
Hf       1.58721005       4.03527997      11.43800004       1.08254688       1.49174713      -2.85282884
Hf       5.88215994       6.57744006       3.76116004      -2.43152133      -2.57372420      -2.76251551
Hf       5.37271994       8.97882005       6.42160001       4.80128691       0.85385879       4.70575460
Hf       9.62676998       6.90310999       2.11700003      -2.32634658      -4.18571548       1.48346224
Hf       2.92570999      10.48560002       1.06997998      -2.22382189       2.24650797      -7.32991455
O        5.16026003      10.98810000       6.54576997       1.20453875       1.02217985       1.00044901
O        4.27513001       0.87158804       9.43110005       0.68496771      -0.56282501       1.49688209
O       10.96410004       8.05694996       2.66466003       2.99244187       1.64208273       1.76272820
O        0.56476800      10.03799999       1.73467002       2.11330969      -1.31376178       0.24543524
O        3.07439998       2.91151000      10.90200003       0.31253430      -0.91651031       1.35870902
O        8.18615994       5.17817001       8.64850999       0.48854224       1.13403352      -0.70007489
O        0.99789399       3.98824001       1.36875002       0.32963392      -0.74821504      -1.62935124
O        6.24135998       2.14631999       4.15673998      -2.53743113       0.14009423      -0.92621653
O       10.59460001       2.09735999       0.83616495       0.73908714       0.36975679       0.23721792
O        8.52142005       2.16455004       4.45098996       3.50855189      -0.21581849       2.92252768
O        0.98573398       1.43680003       3.35962998       0.70338469      -0.29157394       3.90199198
O        3.01653005      11.89980657       4.78206999       3.57065015       2.48677655       3.48126057
O        2.57891998       0.25689803       1.38668996      -0.39836554      -1.50165606       1.18565711
O        5.90601001       3.58707000       8.09109000      -0.80270773       2.75666037       1.21028583
O        4.37116004       7.75843005      11.49300000      -0.98945668       3.05893409      -1.51990549
O        3.02589001      10.27049997       2.83894995       1.57880662      -1.11264823       6.07902501
O        2.82347996       4.55051995       8.70671002       1.17464311      -0.16510546      -1.55814853
O       11.98801911       0.12133404       9.20425995      -0.49081571      -0.33743954      -1.19596187
O        6.77348996       2.88164001      11.06549995      -0.65311730       0.34116722      -3.56288912
O        4.03012000       5.63415000       3.34247004       2.66751713       5.02352793       0.29484210
O        5.78644999       7.95662004       8.37393001      -0.83478071       1.99406339      -3.87016013
O       10.29620003       5.32735001       3.38993997      -1.94998305      -0.02224438      -3.12189762
O        0.28661305       3.39516999       9.90295005       1.19224553      -0.75585667       3.13954156
O        7.71345000       6.03223999       2.27986996      -0.74957933       1.11918126       3.13780590
O        1.56666996       8.67426005       8.56506005       2.56223606      -1.98829430       1.16969866
O        5.33135001      12.06543838       2.20912995       1.19823319      -2.60279155       2.61413837
O        6.54510000      10.22870006       4.56209997       0.03376419      -0.39135767      -1.59728427
O        7.29341994       6.93892997      11.20179996       1.50932767      -2.41895041       0.13487386
O       10.27090000       9.26005996       0.18334106      -0.63744515       0.92619536      -2.99072566
O        5.22499003       7.37259995       5.31470000       1.26047391      -0.94001664      -0.49314354
O        9.94862000       6.78916998       0.29188595       0.80045161      -1.85596141      -1.54865166
O        2.39512998      11.27989995       7.64026998      -1.14383888      -2.45655483      -1.92311373
O        7.15023003       9.64701996      11.51210003      -1.17540918       0.33404796       0.46267479
O        1.90935997       5.90588005      10.84880005      -0.96088666       1.07076049       1.04118431
O        9.48846006       0.00689147       6.63395002       0.33363378      -0.98183992      -1.19212327
O        9.37526997       1.74069996       9.88929998       0.30318848      -2.50539674      -0.51238484
O        8.54490005      11.56489999      12.05175678       1.11416830      -0.76845431      -0.31038192
O        0.12007902      10.88370004       4.40861996      -0.30611685      -0.80420259       1.49457702
O        1.60561994       9.13389000      11.51040005       1.55434748      -1.56394165       0.28461556
O        6.94048996       1.07002998       0.19933801      -3.79991528      -3.16233614       3.01409899
O        4.77258996       8.60308003       2.86485002       1.25131384      -0.73119870       0.98141365
O        9.79954000       7.15611999       6.38690003      -1.23627686      -1.06059252       0.73345882
O       11.87774948       1.17185998       6.41112005       0.17444945       0.25511260      -0.62052984
O       11.92077954       9.36247997       6.69641998       0.21387062       1.57322847      -1.59368211
O        2.66605999       1.75776002       6.98505006      -0.16867673      -0.46665667      -1.95601842
O        7.93617005       9.28862999       6.77933003       0.21016438       1.97750176      -2.69396510
O        4.47719004       4.04840006       5.67693994       2.19627248       0.50741534       1.39803915
O        3.75361998       9.46570003       5.78566999      -5.24542444      -2.05326019      -1.04653341
O        0.87515298       1.32212000       0.01084955       1.51242393       1.40288761       2.69585080
O        7.96640999       2.88463995       2.02212998      -1.04388578      -0.07704978      -0.86949591
O        4.36213994       6.37564997       9.65424997      -0.35770489       0.53168796      -2.04428232
O        6.01156994       1.46445998       7.02566005      -2.29989871      -0.31736855      -1.52143483
O        8.19363997       2.90114997       7.27018996       1.54548330      -0.15526199      -0.71192068
O        9.05057002       3.72424000      10.79280003       0.00997853       6.72299534      -0.02247652
O        1.51692006       8.33914995       4.50717006       0.73905446      -0.41021454       0.80077411
O        4.70638005       2.62141003       0.97782603      -0.44677553      -0.93253980       0.64620077
O       10.38520005       9.97012995       8.68809999      -0.50904216       0.99136549       0.53838077
O        1.82026996       7.33139995       1.98011001      -1.05871083       0.18585933      -2.42844186
O        7.59465994       4.85616998       5.42407996      -1.42118335       0.92598738      -1.40487139
O       10.01560001       6.86863998       9.21685006       0.22549567       1.40421052      -0.77985798
O        9.98751998       4.10503997       5.55289995       0.95882286      -1.58625480       2.22357978
O        9.89070996       9.75410002       4.48099002      -3.60253041       1.22204793       1.11556858
O        8.13024000       8.81993006       9.52380005       0.95470135      -0.33434556      -0.47445080
O        4.58154000      11.07150006       0.21488904       1.98472055       0.16792067      -1.58189516
96
Lattice="12.09235042 0.0 0.0 0.0 12.09235042 0.0 0.0 0.0 12.09235042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.25788625 stress="0.039158531572301425 0.0059900875318027865 0.002026498862765081 0.0059900875318027865 0.026356258718164917 0.0008633585161848844 0.002026498862765081 0.0008633585161848844 0.01620750409342136" free_energy=-2688.25869171 pbc="T T T" config_type=melt 
Hf       5.93780006       2.21353002       6.16984997       5.79451362      -2.40842577      -3.28631591
Hf       3.78782006       1.95569994      11.23340006      -1.86500827      -1.64960456       1.24682415
Hf       0.90464603       8.40765997       1.53645005       1.75162847       0.55378048       0.28499839
Hf       6.60142003      11.11920002       1.02907002      -1.38273504      -3.70095049      -3.04819889
Hf      10.27389998      10.81689996       8.25844000       1.12351036      -0.26706442       0.59009985
Hf       3.72589005       3.98205005       7.88404995       1.48093247       2.61271029      -0.46656409
Hf       3.69972995       8.74524998       3.61856004      -5.73540358      -4.32295030      -3.65808856
Hf       8.50748994       4.49879004       3.76961998      -3.21697527      -4.58878365       1.53812392
Hf       5.64270003       1.90116006       2.29322997       1.34048117      -0.82043321       2.01750718
Hf      10.19649999       7.73606002       9.21364995       3.37674867       1.12098929      -7.76978590
Hf       6.52468004       3.17560999       9.24039001       1.36179792       0.30752146       1.60806733
Hf       9.84107002       9.19905001      11.48344048       1.12085788       1.29993253       5.61121822
Hf       2.42907000       7.07325000       9.73682997      -1.54355474       2.97256434       4.18652169
Hf      10.06029998       2.23921006       5.64845998       1.90165827       1.62972409       3.94986256
Hf       5.12846001      11.20119994       4.69803002       0.00402069       4.27399166      -2.48197876
Hf       8.51823001       5.15500998      10.58659994      -2.74910579       5.04561345      -0.58242396
Hf      11.93033542      10.45050005       4.80896996       2.88815314      -2.38968670      -4.96905570
Hf       3.84198000       0.65464297       7.80466004      -1.28188421      -2.84821719      -5.25222258
Hf      11.75182645       2.27912001       0.95557901      -2.46943108      -1.06117718      -0.63939626
Hf       8.68647003       1.28926996      11.83554445       1.23359807       0.77556971       1.13501905
Hf       8.77256998       5.48518000       6.82402000       0.20516182      -3.27742067       0.47258620
Hf       1.48434000       1.51781006       4.35346998      -0.57189317      -0.48547427       2.06816455
Hf       6.05627003       8.17203000      10.84219994       0.79495058      -1.29727232      -0.26003607
Hf       9.15279000      10.90369994       5.59641003      -1.68242715      -0.61155999      -1.65108399
Hf       3.01102004      11.24960006       1.64031004      -1.47441914      -1.68629282      10.01178887
Hf      11.01850000       1.58657998       9.49620997      -0.21672548       0.05277181       3.67465445
Hf       2.39705997       9.26290996       7.04994997      -3.90540971       1.57035068       0.09777138
Hf       0.85975705       4.19737999      10.39649997       3.43106817       4.70817325       8.56424267
Hf       6.81770006       7.69214000       4.50866998      -4.87508656      -1.19084294      -1.40361222
Hf       6.34863996       9.63882002       7.28611999      -1.87139268       0.46869427       3.54749280
Hf       9.47940995       7.34110003       2.51361995       4.50125461       1.82161302      -4.14233541
Hf       3.46394000      10.53120005      10.80610004      -1.46263554      -3.74624565      -0.85599767
O        5.38767998      11.66415243       6.55523995       0.16833509      -0.41847704       3.35960976
O        3.68722996      11.86517542       9.41147996      -0.20172223      -0.38661659       3.60727870
O       11.36069998       7.95593003       2.60884999      -0.65849904      -0.14167967       0.40954807
O        0.98546199      10.55779995       2.23684999       2.71686734      -1.99799358      -0.74304801
O        2.00548996       2.77488002      11.23940004       1.93157992      -0.20512651      -0.19059346
O        7.78509994       4.81790995       8.64150995       3.24904463       0.43155296       1.26252907
O       11.83933044       3.93519002       0.21238702       1.33102278       0.29388395      -2.42393663
O        5.90042998       1.10753995       4.54778002      -0.53095850       0.37977567      -2.87802752
O        9.60824995       2.61431005       0.79904800       1.03357337      -1.25163620       1.76367334
O        9.24890000       2.68758002       4.16747996      -2.31862879       0.02341964      -5.47264029
O        1.08322997       1.86796994       2.39665996      -0.96304748       0.03443422       0.89744787
O        3.34198997      11.18020000       3.82823003       0.88227665      -0.94577977       0.59488452
O        2.63783995      11.72228242      12.06713267      -1.20787493       2.05189392      -5.88537732
O        5.42472997       4.55224996       8.77119000      -3.96550754       0.54167725      -1.89061838
O        4.26295003       7.76821999      10.29019999      -0.22995045       0.28236007      -0.37285429
O        3.64129004       9.42618003       1.79276000       0.05381089       0.86967467      -0.35744924
O        3.72592004       2.36947998       8.88750004      -1.99679565       0.58628120       1.15569744
O       11.54988238       0.17900996       8.49415994       1.05119593      -0.42477184      -0.26209863
O        5.28868003       3.01359003      10.99879999       0.52363248      -0.57468909      -0.85047263
O        5.36974001       6.76329004       3.20704998       1.86350764       3.21767077       3.47333628
O        6.52567004       8.95798006       9.11841000      -0.79197512       2.07936419      -2.11159889
O        9.68066995       5.48383001       2.79303003       0.38758384      -1.07567959      -0.48245380
O        0.13264958       3.18916999       9.19757003      -5.00896362      -4.32075752      -5.72452253
O        8.34443995       8.27666003       3.66215998       0.25600234       0.93555366       0.00399798
O        1.53364003       8.24423004       8.57202005       0.22356467       0.22166300      -1.71293734
O        5.47272995      11.50495446       2.68340997       2.08429961       1.23750620      -3.54793809
O        7.52035994      10.46749996       4.76835997      -1.29789170       1.08254772       2.02330325
O        6.68622005       6.35483995      10.79970005       3.62646400      -2.38823310       0.23887489
O       11.68180001       9.25528996       0.25649798      -4.33451696      -0.91216765      -2.31607511
O        6.79160005       8.13476997       6.45747994       0.37022589      -2.69515853      -1.67550181
O        9.04111001       7.42646006       0.60998798       1.06423677       2.33869399      -0.48697989
O        2.41041996      11.15629995       7.44813003       0.08165272      -1.15367630       0.45259433
O        6.41353005       9.17168998       0.43059905       0.98258071       1.68483758       0.93459596
O        0.82767604       6.06214001      10.75159994       2.14095849       1.11936515      -1.51816912
O        9.68063004       0.53564094       6.67982997      -1.53988519      -1.76468483      -0.67118821
O        9.24007005       1.03020997      10.00590000      -2.04618605       0.25937003      -4.05435928
O        8.54159001      11.31199997      12.03126700      -0.30224679      -0.92868745       1.20351501
O        1.06102999      11.81732841       4.52846999      -1.63683652       0.36646285       0.54171353
O        2.08685999       8.74085997      11.19040002       1.40806279       1.68719317       0.11018356
O        6.63092004       1.06085005       0.79505499       1.26917262       0.57059718       0.01594465
O        5.29648999       9.35722001       4.25600999       3.12233350      -2.01626741       1.77794418
O        9.89261004       6.84937004       7.49155003      -0.57021220      -0.37176560      -0.40716050
O       11.95917736       2.14279001       5.34384001       1.60139608      -0.53935576      -1.28001266
O       11.08451045      10.28309996       6.50409994       0.79804411       0.26537787       0.34822821
O        2.84256006       0.90402097       6.10543002       0.34784726       3.57432383      -1.32386700
O        8.94620997       9.64835000       7.36064998      -1.96147426       2.31755176      -0.49857359
O        4.61272006       3.37349998       6.05869998      -5.24077426       4.54618409       1.80712180
O        4.15065998       9.03429996       7.11791999       6.08720233      -0.26523517      -0.00958805
O       10.86354040       0.97827804      11.54829998       3.37777481       1.29501164       0.08380420
O        6.85376005       3.45446999       2.79224004      -0.08564749      -0.22944614       0.22705796
O        2.45231004       5.48223998       8.54424005       1.49846561      -3.70370441      -0.62305054
O        5.94340003       1.77789003       7.99649998      -0.75314446      -1.92660224       3.21442566
O        7.57057004       3.17337001       6.54477003       1.12910064       0.88851293      -0.60759359
O        8.08678002       3.36062005      10.88789996      -0.70361091      -1.13921232      -0.67779790
O        1.83477003       8.76164999       5.15566998       0.38741704       1.55756667      -0.67687532
O        3.81720000       1.57481001       1.44311005       1.85674257       0.44821400      -1.12972147
O       11.06490004       9.59357999       9.58855998      -1.89245153       0.10152483       0.52369497
O        2.33673994       7.00760002       2.14716998      -2.05251981       3.85384085       0.43979380
O        7.85092006       5.96280003       5.17027004       0.05526591      -0.53313813      -1.10607217
O       10.33720005       6.41066997      10.34060006      -1.25010661      -6.04703124       3.27914082
O       10.11129995       4.26345997       5.79281000      -2.15564928       2.03631413       2.09771876
O       10.14699996      10.77990003       3.83064004       1.95289006       0.17519013       3.52726984
O        8.70910002       8.34004003      10.03479999      -1.73089142       1.76132212       2.26241613
O        5.21834003      11.07750003      11.38150438       0.50758920       0.37926155       2.19396145
96
Lattice="12.09717371 0.0 0.0 0.0 12.09717371 0.0 0.0 0.0 12.09717371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.88625203 stress="0.04275675263304903 0.010318258302724075 -0.002451625475622469 0.010318258302724075 0.04911317153704906 0.004636191686713695 -0.002451625475622469 0.004636191686713695 0.04224013349177939" free_energy=-2687.89109718 pbc="T T T" config_type=melt 
Hf       5.87611999       2.19099002       5.93986000      -4.40688714      -2.44372243      -4.20875759
Hf       3.39186000       1.55844998      11.29680002       0.34709482       2.38867272      -3.48314154
Hf       0.49882805       8.56202994       1.33723997      -0.44073157       1.42813567      -0.42889678
Hf       6.62215995      10.72140001       0.45084303      -2.86682329       5.54032890      -0.36898349
Hf       9.99586004      10.91539996       8.22830001       1.86732118       5.60736327       1.39102164
Hf       3.23323001       3.70223997       7.48621994       0.52329055       0.33005736       5.61365976
Hf       3.52818995       8.09660002       3.65081997      -6.40024908       6.51589344      -1.77918634
Hf       7.85313000       4.46227999       3.45590002      -0.44049020      -5.53339650      -1.87989172
Hf       5.86285000       1.75340004       1.63822999       2.53164404       0.81447966       4.40817457
Hf      10.04199999       7.69159995       9.51687995       2.97403458       1.10862765       5.10345415
Hf       6.28403995       3.10174002       9.22446005      -3.74473013       0.23219160      -0.76965275
Hf       9.82569998       9.65185997      11.88332967       3.20988689       2.53557477       0.73405294
Hf       2.89756005       7.26686999       9.82970003      -1.66311913       0.29420425       0.85511074
Hf       9.74127998       2.47160005       5.94779006       0.01650474      -1.73724552       1.91885397
Hf       5.43833997      11.40075974       3.97170996       2.01232389       0.69862311       1.06539409
Hf       8.64025003       4.90221996      10.90929996       0.19457937      -1.68100529      -0.73832127
Hf       0.32379997       9.91584002       4.22514998      -0.55976122       0.35217638      -0.84410645
Hf       3.39746003       0.66141902       7.97803997       1.78088448       0.24644731       2.35348426
Hf      11.93761876       2.38307003       1.15684994      -2.03189167       3.20763653      -0.88862573
Hf       9.01450005       1.31131996      11.95227872      -0.16318648       4.60341169       1.42676498
Hf       8.19992996       5.44351998       7.08433005      -0.39305535      -2.27923265       1.61849515
Hf       1.20508004       1.34171000       5.29306997       0.61758628      -2.85909876      -4.72024292
Hf       6.79489005       7.84546995      10.79249994      -5.42471661       2.04223708       1.89465601
Hf       8.92476999      11.03329999       5.02273999       3.70371517      -1.57842186       0.21051618
Hf       3.08160004      11.60079994       1.71328001       0.92647166      -2.10196207      -0.96229030
Hf      11.55239999       1.59438995       9.34149004      -1.57212843      -4.22770078      -0.46329982
Hf       2.65597997       9.57379001       7.04600996       2.46475610      -6.07232916      -1.84259377
Hf       0.89752004       4.61557005      10.97460002       2.10696932       1.70653611       1.84213315
Hf       6.67681994       7.38430996       4.86331001       1.14400501       2.26319362       1.63972070
Hf       6.45126003      10.16419995       6.73953000      -1.90215726       0.68676895      -4.05886788
Hf       9.65569005       7.35680994       2.98542001       1.32294484       3.48226756      -1.02999609
Hf       4.01982998      10.52609997      10.52639998      -2.84723803      -4.03315302       2.80712450
O        4.90441996       0.27597004       5.66368999      -0.47661635       0.20323719       2.39341481
O        4.41719999       0.18355296       9.91871999      -0.46570800       1.85984633      -1.76488167
O       11.66970000       7.83400001       3.26460995      -1.34369518       0.13178136      -1.32990133
O        1.30702002      10.44360003       1.77970003      -1.16474414       0.20940867       2.88449809
O        1.96884998       3.12279999      11.44481172       2.27073109      -1.96895107       2.07927743
O        7.95562004       4.30886000       8.99357000      -0.09382525       3.01633952      -0.84706117
O        0.15064695       4.39286000       0.85549797      -0.08320077      -2.03827773      -1.69442139
O        6.70445001       1.47845996       3.52963000      -1.68488910       0.98879027       1.03640998
O        9.74927004       2.91270002       1.20448002       1.31792259      -4.02101221      -1.37297554
O        9.29921998       3.47218003       4.46658005      -1.52767854       0.46175957      -2.59701300
O        0.56279197       1.63868001       2.77219994       0.49494522       0.19996938       0.63137874
O        4.12418999       0.45532903       3.28180996      -2.98431688       0.62990766      -2.79222852
O        2.71483998      11.84678266      11.73871969      -1.29160339       0.71817604       0.20216678
O        5.00385001       4.36330999       8.31278002       1.40956444      -1.72341552       1.04219725
O        4.56962995       7.11236005      10.32910004       9.34160638       0.48787673       1.92761567
O        3.70061000      10.14339995       3.66714994       0.67052329      -2.96824136      -1.38263432
O        2.69420995       2.03652000       9.14757997       0.75821826      -0.92916865      -0.91131298
O       11.96761274      11.93706568       8.38155995      -1.16845538       0.82396244       1.33879573
O        5.26333995       2.57684002      10.84650003       0.19234286       0.41735289      -1.32774515
O        4.88293005       7.15539998       4.36251000      -1.12351181      -1.84476769      -0.90860579
O        5.93811994       9.90445996      10.28140003       0.55231570      -1.36814227       0.81196036
O        8.95832005       5.46659001       2.30541005       0.57614656       3.68357200       1.56597622
O        0.24042625       3.21205995       9.85243994      -2.20602864       1.23298315      -1.86330428
O        8.39727999       8.35793998       4.38861002       2.40642145      -2.94998432      -2.02565188
O        2.63472004       7.97985999       8.16388002      -1.74782452       3.90444637      -6.41364352
O        6.51642001      11.46840000       2.23610002      -0.23988687      -1.36358584      -0.38146077
O        7.14446994      11.62570003       5.42405998      -0.66200101      -0.06036654      -0.00051150
O        7.01006998       5.91743994      11.17539375       1.91076894       0.63630113      -0.15445003
O       12.02930893       9.35777997      11.78430572      -3.87168137      -0.33690093       0.63185632
O        6.55815997       7.10415998       6.69101005       2.14178237       1.55128789       1.79979545
O        9.56799994       8.48379002       1.31922002       0.97744815      -1.28698131       1.98193045
O        2.73125996      10.77140005       8.37677999       0.52833880       4.52523969       2.48416322
O        7.10620005       9.02527996       0.43570802       0.08539539      -5.95221402      -0.17420539
O        1.77554997       6.58739001      11.06110002      -5.46914584      -5.31388250       3.34746718
O        9.85402999       0.49402801       5.12458997      -0.78649364       3.29439418       0.27820897
O        9.78241001       1.33901003       8.39907001       0.80122217      -0.17752188       0.62566549
O        8.67497000      11.38509995      11.92656872       1.73359919      -1.81106095       0.01784025
O        1.11388005      11.39089668       5.22447004      -0.23538957       0.93012811       0.02646532
O        2.63546002       8.92431997      10.94350000       1.97677108       2.42413414      -2.03629842
O        6.94680999       0.96608900       0.28432701       2.17275558      -0.00778122      -1.08013899
O        6.23677001       9.57543002       4.58313003      -0.11617930      -2.08421606       2.44320452
O        9.42606005       6.70065996       8.17843002      -2.49980437      -0.83072440      -2.92700967
O       11.89726066       1.95756005       6.13772004      -4.24310115       2.37134044       1.13194650
O       10.30729996      10.50999996       6.51226995       0.87201384      -2.36408820      -2.25201163
O        2.39628003       1.78928002       6.66631996       0.40700293      -0.19882036       0.47335245
O        8.05293999      10.76310005       7.51004000       1.68082100      -0.66321369       2.53543814
O        4.13292996       3.34488002       5.86343997       2.47759027       0.79385915      -2.84946070
O        4.72462995       9.43897003       7.03767004      -2.61401996       0.67675382       0.23183674
O       11.28410004       1.20413005      11.58539999      -1.69950392       0.31374578      -0.79995577
O        6.68958004       3.54943004       1.88975999       0.47996746       1.44933245       1.55371436
O        2.23313004       4.89189999       8.68405002      -0.02466717       0.41853408      -0.70326076
O        5.12232005       1.86475997       7.68097996      -0.24529662      -0.89985079       3.23391005
O        7.46271005       2.68245004       6.73567995       3.35807552       1.35048008       0.59903432
O        8.45642996       2.94582995      10.84010002       0.05124959      -1.33504536       1.13366559
O        1.86653995       8.74282995       5.18917000       0.39269787      -0.30544858      -1.38554142
O        4.05776006       1.21677994       1.02805000      -0.68164339       1.24251047      -0.37413702
O       10.53820005       9.80988003       9.80878003      -1.54643216      -2.35956887      -1.38527632
O        2.18823997       8.14401005       1.70615998       4.91252769      -2.53877846       3.34097686
O        7.06805996       5.39714002       5.13040000       2.38444063      -1.37815986      -2.12865569
O       10.33749995       6.18423004      10.84999998      -1.70262985       0.18789104      -1.73034873
O        9.74004002       4.44300000       6.65619003      -0.90145693       0.50295561       0.60649062
O       10.50400001      10.17509999       3.84878997       1.16638666       0.18015842       0.20592624
O        8.66013004       8.54116002      10.89799999       0.10868030      -3.25826838      -4.26450288
O        4.48285002      10.45789998       0.48813596       1.40431041       0.98242337       0.84626380
96
Lattice="12.10444023 0.0 0.0 0.0 12.10444023 0.0 0.0 0.0 12.10444023" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.98218295 stress="0.04977078837299684 0.0036441359424435314 -0.013784518194362607 0.0036441359424435314 0.05513494000174091 0.004276265394872001 -0.013784518194362607 0.004276265394872001 0.06040434266958441" free_energy=-2683.98218295 pbc="T T T" config_type=melt 
Hf       4.98183996       2.41038999       5.69287003       5.40227224      -3.23975744      -1.33827489
Hf       2.74186004       1.06657997      11.12630002       3.19180600       4.56312540      -3.19571540
Hf       1.63988995       8.63916994       0.55042497       3.89716163       0.39114559      -1.81131513
Hf       7.21944995      10.31689995       0.95729999       3.71400683       0.15243828       0.03332377
Hf       9.93995001      11.90762022       7.92110998       4.22408190      -1.01789771      -4.00350608
Hf       2.63219005       3.26062996       7.58380002       1.99061909      -1.76410184      -1.85709633
Hf       3.17501004       8.02177002       3.18769998       0.84155891      -2.76947732      -0.77477616
Hf       8.42765998       4.87353003       2.98898998      -0.37779638       0.74089141      -1.06205661
Hf       6.67079006       1.99483003       2.16220999       4.94569306       2.63747871       3.61250580
Hf       9.35492995       7.84372000       9.32985996      -4.60017291      -6.17006032      -0.53161722
Hf       4.87578001       4.24991000       9.80518002       5.05805429      -4.37607935       0.47999895
Hf      10.32570000       9.14530005      11.65085417      -3.15628071       2.95613534       0.61185367
Hf       3.35059003       6.49165003       9.95128001      -2.95866382      11.33145754       2.76571191
Hf       9.93179004       2.76515999       6.04378998       0.08632478      -0.19910809       0.29460822
Hf       5.38443001      10.94270000       4.47155005      -0.61365646       1.73007452      -1.03341765
Hf       9.09079000       4.69598005       9.99961994      -2.24110471      -0.43630230       0.58221729
Hf       0.48709296       9.74213005       3.96127006      -1.79501960       0.14971019      -0.72014618
Hf       2.82320006       0.06935045       7.60815004      -0.24696500      -3.59763759      -2.94727218
Hf       0.59110400       3.13275998       1.58017996      -5.54193698      -2.29567617      -6.57820418
Hf       9.29731995       1.09680003      12.06547144       2.82126755       1.30368922      -0.38261291
Hf       7.21363994       5.39048998       7.07202998       1.64325197      -3.90407481       1.61845136
Hf       0.89183095       1.51338003       4.69432997      -1.19981181      -1.02753514       3.31003338
Hf       6.85705003       7.02890004      11.66040324      -2.20063112       2.25200192      -1.53020024
Hf       8.77380001      10.42400004       4.85803006       3.50854708       4.31524466      -0.47522251
Hf       4.38344001       0.22043602       1.57340002      -1.45241428      -3.37082845       2.58976535
Hf      11.56020003       1.99898996       9.46901998      -1.88856018      -1.56038701      -0.85516871
Hf       3.91758005       8.65638996       6.96748005      -2.27093293       3.36135713       2.10247543
Hf       0.83230700       4.57264996      11.11419994       0.80777736       3.98699665      -3.45114600
Hf       6.39551995       7.44854997       4.48376996      -1.69167056      -0.25201504       2.07403979
Hf       6.41042996      11.03760002       7.82184001     -13.15381384      -3.07159080     -10.52251902
Hf       9.15852003       7.99240005       2.87723997       1.33826614       0.88874741       0.05193075
Hf       4.18862994      10.43499995      10.94450005       2.58884086      -4.40377861      -0.23473371
O        4.32130005       0.00175793       5.99249003       1.09474673      -0.16903660       2.36882442
O        3.25932001      11.53240000       9.45939998      -0.60478229       1.03781059       3.10523457
O       10.76529998       8.82851995       3.96448004      -0.68565447      -0.10279781      -1.02182493
O        1.32488001       9.66904005       2.16663997      -0.68605348       0.79818179       1.27258785
O        1.51131998       2.62656996      11.69174418      -1.03233235      -0.23889409       1.48127965
O        6.83988001       4.37020005       9.22643998      -1.20935293      -0.23284359      -1.26975598
O        0.50218296       4.87716996       0.80213002      -0.23966184       0.19429910       0.76321827
O        6.25011997       1.61268994       4.16739004      -0.97020514       0.45773185      -1.25536993
O       10.96229999       2.13518004       1.06691005       0.70030582       0.08092781       0.40046228
O        9.14459000       3.48526004       4.05435006       1.20943798      -0.64399289       1.12054215
O        1.51159003       2.55948994       2.96919994       1.95115254      -2.47886654       5.57830640
O        4.07123999      12.04445317       3.55991999      -1.35238026       0.43954239      -2.19720336
O        2.55998997      11.99819726       0.47437398       0.90788331      -0.36289191       1.29461134
O        4.11810995       4.60552998       7.94620999      -1.38829171      -1.24544215       1.46376524
O        5.33004004       6.28547994      10.44910005      -1.67671090      -1.23478001      -0.29084718
O        4.20475003       9.32653995       2.41458006      -0.71036307       0.12595741       0.77517791
O        1.46707002       2.62990002       8.94677004      -1.38066459      -0.62259240       0.86382858
O       11.89555923      11.79687718       7.71972005      -2.80058984       1.70674317       2.57274425
O        4.13527998       2.53714006      10.97069999      -0.45469146      -0.78739862      -0.99557755
O        4.53111999       6.81474998       4.44375995      -0.66572238       1.10349747      -2.49824445
O        6.00064999       9.71029005      11.41960005      -0.66009686       1.88413041       1.10054451
O        9.31240995       6.31285002       1.78894996       0.06970094      -0.34886695       2.92756932
O       11.24910005       3.74342003      10.22389996       0.74043463       1.16221613       0.57275876
O        7.83305005       8.94890006       4.31246006      -2.40240025      -4.48275023      -1.08433549
O        3.37135000       7.54491003       8.39573004      -0.19720329      -1.24337658      -2.21186133
O        6.11485999      11.04820000       2.50208996      -0.68457292       0.77880842      -1.47189274
O        7.08645000      10.97649995       5.81553994      -1.40160097       0.81074576       0.94810496
O        7.91464996       5.57524997      11.38509998       3.03214907      -2.59341018      -1.09933324
O        0.07628339       8.81230000      11.67766018      -3.34486934       1.11325306      -0.07413902
O        6.35742002       7.04829002       6.37451004       0.50790727      -0.48566943       0.32351595
O        8.98315998       8.96969004       1.23640006       0.75890917      -1.92277509      -1.02884945
O        2.30301997      10.00700002       7.48378999       4.05276371       0.57281121      -2.20272237
O        6.50806002       7.63319001       1.25993000       0.66316936       0.97223293       3.17742403
O        1.09185004       6.67094996      10.55029995       3.01783579      -3.67611126       0.05913443
O        9.82362997       0.68302403       5.89884003      -1.12481204       2.13010736       1.49909298
O       10.19630002       2.25689999       8.12668998       1.21206702      -2.09741141       0.79117553
O        9.12167000      10.94439994       0.02943570       0.40882211      -0.12351515      -1.63475806
O        0.24625394      11.53035919       4.70565997       1.50301162       2.40552535      -1.42295746
O        3.63182000       8.45972997      11.63340005      -2.46283335       2.12516285      -1.21441827
O        7.76236000       0.52485494       1.17889005      -1.81371134       2.01719664      -0.28255192
O        5.06182005       9.15523004       5.26439003      -0.19974119       0.44135300      -0.15894400
O        8.43672003       6.13426002       8.41870003       0.09680705       2.27457664       0.46930757
O       11.99409228       2.92680002       5.90823998      -1.23016834      -1.03248688      -2.53212578
O        9.65691999      10.35019999       6.71188996      -0.69261105      -0.07890036       0.77014847
O        1.65726999       1.24697002       6.42260001       1.82841951      -0.33545506       1.09483651
O        7.68176005      11.31039997       8.72000001      12.30750084       2.71611577       8.15868908
O        3.24073001       2.94581005       5.58250005      -2.17627184       1.91631948       0.77150664
O        5.10118006       9.49859004       8.34566995       1.41392180       1.62600384      -0.80755707
O       10.52610002       0.44532696      10.57990002       1.08392476       2.07888635      -1.95828895
O        6.99991003       4.13838998       1.80302004       0.98137893      -2.55468314       2.22122239
O        3.12849994       4.82639994      10.47650002      -3.29795464      -5.69149869       1.61495216
O        4.13242999       1.54755002       8.28076994      -1.95441224       2.46331925      -2.73654810
O        6.38867998       3.70686995       5.86407995      -0.85284208       1.45214191       1.76217045
O        8.84705995       2.79420000      11.09430000       0.25052147      -0.70862361       0.04882902
O        1.80706002       8.43828998       4.46538005       0.61644725       0.39318768       1.65637849
O        4.96138999       2.02843002       1.65271001      -3.07009792      -0.50815524      -1.22904563
O       10.55019996       9.11628001       9.52866001       1.98842179       3.66659606       2.31761135
O        1.77479999       7.08076999       1.39406003       1.82900370      -1.30171824       3.31119648
O        8.21293000       6.30422004       4.49201999      -1.83469171      -0.06217988      -2.27605571
O       10.38480005       6.32997998      10.19719999      -2.21690757       1.06480493      -0.27990017
O        8.99528996       4.17091001       7.21397996      -0.58060281      -0.46397799      -2.24842759
O        8.76813005      10.76210005       2.83362997      -0.27156962      -0.18042508       2.87866849
O        7.93204005       8.48554003      10.82180000       4.38146735      -1.36760629      -2.02888140
O        4.93651997      12.06404444      11.69050420      -0.95078185       0.06476080       1.15508204
96
Lattice="12.11168168 0.0 0.0 0.0 12.11168168 0.0 0.0 0.0 12.11168168" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.46124276 stress="0.043535796955501305 -0.0068649196769005804 0.005313739945692759 -0.0068649196769005804 0.0286806643995688 -0.006821425009024823 0.005313739945692759 -0.006821425009024823 0.04289159309145751" free_energy=-2694.46124276 pbc="T T T" config_type=melt 
Hf       4.68001000       2.31191002       6.09451998      -1.06358115       2.58367640      -2.47117319
Hf       3.93379003       0.82286002      11.34620002       1.03971887      -0.17359496      -1.81784213
Hf       1.52687998      10.28119999       0.47632701      -1.23473667      -4.11313338       2.33015593
Hf       7.20462004      11.36339994       1.10152002       4.09619041       1.55861216       1.52145041
Hf       9.88652001      11.60242265       7.90136996       0.81933206      -0.22072968       1.60207372
Hf       1.74443994       2.67394998       7.31890999      -0.12724002      -2.87062360      -0.74552798
Hf       3.02376999       8.29448003       2.60397995       1.84453166      -0.54587549       5.23394681
Hf       8.27478001       5.18985996       3.69253999       4.96798104       4.59831191       1.26467570
Hf       6.25935004       2.28362003       2.34993997      -0.50297061      -1.77552190       0.04354497
Hf       8.60568000       7.86585997       9.11506996      -0.62162905      -0.63958657       4.02735324
Hf       4.76991998       3.65076002       9.10419003       2.20019046       1.56286724       1.39563320
Hf      10.17569997      10.15259997      11.17610005      -1.36719362      -0.32048745       1.57075997
Hf       3.61808997       6.38730995      10.86429995      -2.22982546       0.85006250       4.64825631
Hf      10.30490001       2.73278005       5.91192003      -1.70016449       1.03710834       1.10435528
Hf       5.74646997      10.53539996       4.59537999       2.13586678       0.09687203      -1.40757603
Hf       8.58197998       4.14690997       9.43181005       0.47284553       3.38765487       3.51117656
Hf       0.31926902       9.67457999       4.07411004      -2.19484220      -2.65776001      -2.85241521
Hf       3.22487005      11.20159999       7.79938997       0.37316554      -0.13997003      -5.29388483
Hf       0.71077804       2.49859996       0.84351795      -1.64104581      -2.90933798       0.75399893
Hf       9.54907003       1.84396005       0.44597295      -2.09069729       0.78979019      -0.18375377
Hf       6.60556003       5.79778002       6.83752999       0.16108200      -2.98379028       3.41738719
Hf       0.72741198       0.71476605       4.16926002       2.60473455       8.29841762       2.84031067
Hf       7.10425005       6.61652002       0.32963795      -0.19781392      -0.10533336      -4.49015642
Hf       9.39687003      11.42069995       4.41977005      -0.41915336      -1.51093868       3.87922198
Hf       3.64632000       0.42762303       2.21692997       1.22727128      -0.43316391       1.88515777
Hf      10.81849999       1.94768995       9.88855998       2.51255884      -3.74572074      -1.06976303
Hf       4.47392998       7.98801003       7.86707998       0.02111221      -0.53344023      -1.52925834
Hf       1.20638006       4.39717995      10.01269999      -3.17760676      -0.18922094       1.71184140
Hf       5.68121005       7.71248005       4.68666997       2.67092669      -1.88204516      -3.26160143
Hf       6.81556000      10.55860001       7.33935002       1.41749154       1.98069323      -0.75338220
Hf       9.26413000       8.38642004       2.46430997      -2.70718434       4.36980727      -2.02172998
Hf       5.90900995       9.75372002      10.76300002       4.64020444     -10.26328637      -2.48191946
O        5.21801005      11.67907566       6.93798004      -1.97343637       0.16413239       0.01067964
O        3.20069998      11.84840267       9.56102995       0.40787539       0.98630457       3.44885060
O       10.34540002       9.50568998       3.80860006       2.75933356      -0.26280643       0.38292644
O        0.65030005       9.71081996       2.12030999       0.45768340       2.70305956       1.59319343
O        2.51799004       1.01220000       0.73174796      -2.88185660       0.52910227      -2.75235549
O        6.70025994       3.93931005       9.42749006      -4.39422577      -0.89325168      -0.70452442
O        1.13241995       4.02897005       0.05468570       1.50047079       2.18024823      -2.93752371
O        5.12832002       2.36556997       4.05933997       1.29741940      -1.49041020      -0.06328949
O       10.19030000       3.25153004       1.41441999       0.49866108      -0.66859752       0.37111426
O        9.69819002       4.36488003       4.89945005      -1.06680309      -1.14466997      -0.31461405
O        1.02795004       2.30205002       2.68067996      -0.87816016      -2.23826231       2.90447530
O        2.26813004      12.07856483       3.63339998       2.28096454      -1.55188028      -1.56737014
O        3.41862995      10.89819994       1.13013000       0.32295029      -0.22344114      -0.42891881
O        1.66919999       4.36771998       8.03046002       0.13734973       1.02053181       0.57229636
O        5.31279002       7.33197994      11.51500005      -1.03447216       0.65351058       0.53956084
O        4.15690998       9.71469001       3.85937005       0.42188143      -1.11664471      -1.85458822
O        0.99931402       2.13615002       9.40538999       0.32385943       0.88636943      -1.13187120
O       10.25420002      11.88298866       9.97133000       0.53383041      -0.09845734       0.01202650
O        4.61224005       2.33984997      10.55090001      -0.27634319      -2.61463412      -0.12898297
O        4.38810999       6.87473998       3.65336003      -3.49604693       1.24123645      -4.61255365
O        7.26233995       9.58249996       0.74030498      -2.90739675      -1.65942911      -1.21439212
O        9.69484998       6.81039001       3.07487995       0.84940085      -5.77454635       2.10144945
O       11.08519994       3.76727997       9.98246996       1.53445762       3.38748954      -0.82020569
O        7.25622997       8.79248997       4.19084994      -1.20565137       2.08561457      -2.14351860
O        3.51226003       6.54325997       9.12311999       2.64135391       3.01487388      -6.86194918
O        5.89933006       0.02723154       2.64597006      -1.55417379      -0.27500163       0.44929363
O        7.40925005      11.09259994       5.39361999       0.72464600       1.51504968       0.60030362
O        7.48854995       4.89867999      11.66087665       0.13743281       1.66803113       1.30206761
O       12.00432071      10.23370003      11.65139999       2.38933018       0.93560594      -0.47601799
O        4.97348997       6.67274995       6.13312996      -1.45734711       0.20548601       3.66605714
O       10.15650005       8.67815000       0.76121495      -0.80566497       0.39885391      -0.60797625
O        3.31264995       9.32500004       6.96239004      -0.20053960       0.43167641       2.13749810
O        7.39458995       7.04116999       2.16367999       0.36379261      -1.53995537       1.03389976
O        1.50198999       6.20364005      10.49469999       1.13848038      -0.98603896       0.40070252
O        9.25995001       1.32084998       5.24288006       1.38171861      -1.09886978      -1.39417394
O       10.48609997       1.50432004       7.93421999      -0.20234036       0.93522527      -1.08807417
O        9.13129997      11.20321569       0.54935100       0.29293042       2.03194617      -2.99652879
O       11.71470000      11.43080000       4.56618005      -1.53004942      -0.00998139      -0.04375654
O        4.88605998       9.51645000       9.11594999      -1.12724367       0.07249195      -0.10293789
O        7.66858005       1.48545004       0.94528999      -2.24804809      -0.38939486       2.10609993
O        5.87246998       9.02308004       6.06716005      -1.16330579       4.33250771       4.15346707
O        6.57600995       7.49146996       8.11121006       0.88371246      -1.61856439      -0.21786550
O        0.08716983       2.39624002       5.83888005       1.03046353      -0.82211504      -0.64850733
O        9.67863002      10.50769994       6.21432001       0.67140674       0.72165793       1.61645567
O        1.98271003       0.06540163       6.36142002       1.04191012      -0.37406335       2.33221540
O        8.17942002       0.02284675       8.08604998      -2.86540497      -0.93491839      -1.39352801
O        2.96719003       2.65569005       5.44870997      -0.72257664      -0.31804975       2.10102162
O        7.42807996       9.88096995       9.01666000      -0.38877409      -1.41304961       2.45597840
O       11.41279998       1.41468996      12.04439996       0.91637472      -0.56636036      -1.74754567
O        7.33344994       3.74842002       3.04187005      -1.06273621      -0.78438731      -0.90261214
O        3.94475995       4.56176995      10.71080001      -0.80193531      -0.48904921      -0.96250394
O        3.75322000       2.41562005       7.91352004      -0.87404812      -1.56180220       0.33503863
O        5.12575997       4.21889999       6.80663006       1.73269705      -1.46010335       0.81077159
O        8.97134996       2.47391006      10.59890006       1.45254172      -1.25039388       0.58003270
O        1.89086000       8.44006995       4.19296997      -1.39658540       0.29641843      -1.22754139
O        4.61814995       1.92150994       1.19367006       1.12297921      -0.72159540       0.06241869
O       10.16519999       9.33012994       9.23090996      -2.11185647      -1.18762077       0.61085501
O        2.04845005       8.17174000       0.94058206       1.71472378       1.67212683      -1.65527531
O        7.43786002       6.33081005       5.26117996      -0.11197338      -0.72595899      -2.74852808
O        9.23306995       6.06182995       9.63671997      -0.79640962       1.27525163      -1.58719519
O        8.16896994       4.60348997       7.62725996       0.20521374       0.11497469      -2.75912610
O        8.58174005      11.11390003       2.82501996      -2.52433311       0.52290130      -1.36390140
O        7.81735995       7.86691998      11.00549999       0.80390845       1.16107763      -2.64691680
O        5.80668005      11.38876265      11.24179999      -1.84153501       8.02023622       3.05510426
96
Lattice="12.10957805 0.0 0.0 0.0 12.10957805 0.0 0.0 0.0 12.10957805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.17380439 stress="0.01993140194746749 0.0049946985782405445 -0.005351605689838812 0.0049946985782405445 0.04725537428089277 -0.008097008732734093 -0.005351605689838812 -0.008097008732734093 0.02121084975202754" free_energy=-2687.17380442 pbc="T T T" config_type=melt 
Hf       5.07134997       2.00108004       6.33666997      -3.15151884       3.89059913       2.54301092
Hf       3.95022997       0.76352900      11.05359996       0.79285100       2.86388344       4.75435105
Hf       1.22478997      10.28109994       0.50443598       1.96951223      -1.27921885       3.29206313
Hf       7.58905997      10.98050000       1.32489004       2.48356016      -0.64743536      -1.56804788
Hf       9.82663995      11.88450108       7.67583999       0.53345644       3.97381352       5.98280979
Hf       1.97453003       2.85930001       7.08190999       2.92819350      -3.03389819       1.62662543
Hf       3.12893998       8.52176002       2.94420995      -5.51301430       2.27983209      -1.00533559
Hf       8.44487001       5.00586997       3.42982994      -0.48611022      -4.85024330       1.52744203
Hf       6.28542006       1.75777004       3.06223994       1.96055735       3.94530392      -4.11199771
Hf       8.66565995       7.69256005       9.21319997       1.89192653      -2.24957882      -0.21546609
Hf       4.48632003       3.83701002       9.22778002       1.40074732      -0.75200659       2.57491253
Hf       9.89383999      10.04839999      11.32799997      -3.74399759      -2.96102439      -1.95995943
Hf       3.45915001       7.07412002      10.66199994      -3.40754028       1.11743364      -1.46392770
Hf      10.71139999       2.80252001       5.79350998      -3.77967990      -3.59817708       1.02389127
Hf       5.36057997      10.88610003       4.53645005       0.56845767       0.36808819       3.57815876
Hf       8.70582996       4.41526998       9.25796000       0.36854386       0.77082224       5.66317041
Hf       0.05596986       9.65885000       3.96312994       3.79221931       2.33201879       0.25374538
Hf       2.85928003      11.53870106       7.86350999       2.68245239      -0.49978685      -1.30365637
Hf       0.54226400       2.05966000       0.61637898      -8.37871748       2.77144404       3.99053214
Hf       8.84558999       1.82215001       0.25095102       4.49688336      -1.91641601       2.85612042
Hf       7.11555004       5.29445005       6.94107003      -5.27266672      -0.58183696      -1.26763249
Hf       1.01294998       0.95664298       4.25939005       2.38851220       3.49943499      -0.49936924
Hf       7.35227994       6.84307000       0.24064795       1.03750482      -1.37646981      -5.13328087
Hf       9.50703997      10.88070001       4.83366002      -0.26285651       3.72220657      -6.06815314
Hf       3.69609001       0.22885601       2.16885994       1.00718585       0.82354639      -2.33369351
Hf      11.13709998       1.85293001       9.46943997      -0.08068280      -0.24549934      -0.36608777
Hf       4.61193994       8.45336003       7.86335003      -2.60443212      -2.40583102      -1.30888302
Hf       0.57133195       4.24344997      10.40720001       9.81329330       4.31100902       2.50252134
Hf       5.84153996       7.56530001       4.38001004       1.21115189      -2.76511226       5.16757165
Hf       6.75335002      11.08109996       7.37732000      -0.82278070      -4.11737197      -0.84684315
Hf       8.94728998       8.20560000       2.62037004       0.14719174       0.54342548      -0.55078411
Hf       5.83618002       9.71946994      10.71139999       3.33509950      -2.09687990       2.46265438
O        4.95345003      11.72983500       6.87143003      -0.42084564       0.08166239      -1.25869793
O        3.33480996      12.01071570       9.64048001      -1.84079655      -1.67950990      -1.67549134
O       10.50589997       8.80467003       4.32432996      -1.63215785       0.32790513      -1.35768371
O        0.88094298      10.72669996       2.47227995       0.08188081      -1.47609849      -3.42830655
O        2.02620003       1.73968996      11.94409994       7.11105886      -3.07230868      -4.37405148
O        6.36414999       3.97954000       9.29421995       2.62158512       0.90264412      -1.48398562
O        0.87521806       3.91062996       0.42246794      -1.67158873       0.33814580      -3.10579901
O        6.06380000       1.20125997       4.91616996       1.16376518      -2.97940472      -2.60728001
O       10.06290000       2.42595997       1.51772999      -0.03595046      -0.02183517      -0.80705878
O        9.76445000       3.84143002       4.64155004      -0.60046033       1.42899181      -1.31354483
O        0.83745095       1.91193998       2.58900999       0.62869392      -2.14145426       1.89967511
O        3.01104997       0.39514195       3.89344998      -1.33055440      -0.06411208       1.62206779
O        2.85907998      11.60559994       0.35177501      -0.41127310      -1.30554432       1.61029016
O        2.48178004       3.66103000       8.77311998       2.29523753       3.24316191      -0.30997225
O        5.30580000       7.93884998      11.50810003      -1.13041944      -0.67795135      -0.52462441
O        4.11234005      10.07009999       3.30046005       0.96231199       1.22182243       0.27640210
O        0.64382001       2.74223006       8.77750001      -3.27096323      -2.86897109       0.73005601
O       11.34619994      11.91563710       9.22089997      -2.71442699       0.84445559      -2.22870798
O        4.59957994       2.51976003      10.81199995      -0.63572503       0.17108926      -1.56926651
O        4.28170001       7.21948001       3.31790995       3.23884825      -3.04275389       0.92446854
O        7.23135999       9.04991999       0.09264263      -1.24965618       3.24929106       0.64701136
O        9.49562996       5.99336004       2.29363001       1.66784239       4.81216166      -0.43807028
O       11.10949995       4.10090001       9.73705002      -7.09088275      -1.25067101      -1.06777902
O        7.24373004       8.69857003       3.78926002       0.66553044       1.68654825       0.03775612
O        3.46434006       6.99738005       8.68766995       1.70248125       4.32695599      -1.69262314
O        5.61593005      11.85729994       2.75513003       1.08006886      -1.02818846      -0.40510359
O        7.75138002      10.83999996       5.58545000      -3.31058927       0.82843971       0.34389896
O        8.12399004       5.08432998      11.60450002      -2.32770225       4.30957847       0.23933367
O       11.52899995       9.59659999      12.04530755       4.45885993       1.17124597       0.46342222
O        5.50959996       6.69009999       6.60036996      -0.52275795       2.44978892      -3.26612803
O        9.26289005       9.37821997       1.02413995       0.72862379      -3.63201863      -0.94134894
O        2.78085004       9.61272995       7.56340995       1.10820981       1.04863524      -0.70411025
O        7.25694002       6.98530002       2.13572002      -0.08421592      -0.26906995       1.62358030
O        1.62790002       6.25516004      10.51899999      -0.70653345      -1.65327034       0.91012082
O       10.06500004       0.87331201       5.11600997      -1.20610500       0.40898203       1.60801918
O       10.10360005       1.81759995       7.64400004       0.80974971      -0.22552833       0.34303003
O        8.76545002      11.58085304      11.99104502       0.26725829       0.93590682      -0.28494743
O       11.86557502      11.73240005       4.44532002      -0.41777502      -5.29857574       0.50757725
O        4.48551995       9.66717001       9.44628004      -1.20367625      -0.53487580      -0.71760309
O        7.77313997       1.04001997       1.75580998      -3.73207003      -1.83636553       2.14003704
O        5.17214005       9.36475994       5.91146999       0.77926433      -0.28656541      -3.18165792
O        7.16846998       6.63181999       8.33516002       2.12377063      -0.05700116       1.99132167
O        0.53945797       2.68704998       5.57039004      -0.17766066      -0.56680138      -0.92595070
O       10.01770003      10.52899996       6.52716998       2.73232569      -3.95384512       1.13754205
O        1.70840995       0.70945004       7.06404994      -0.72829895       0.77578526      -1.63224881
O        7.76982000       0.15764394       8.32112998       2.84435864       0.14244716      -0.03078165
O        3.46814004       2.99687995       5.76324003      -1.53863315      -0.94437444      -0.53423843
O        6.82874994       9.25516002       8.32226005      -0.97527856       1.71939030       0.89271440
O       11.02010002       1.40237996      11.36789994       1.66299057       0.08164725       0.76861806
O        6.97425996       3.76856996       3.02131006      -0.42013237      -2.61141364      -0.26203598
O        4.36176999       5.66786996      10.24649997       2.86880253      -6.44854587       0.72439775
O        4.05684004       1.75998997       7.94813003      -0.52757918       0.37565289       1.29651185
O        5.75003999       3.72740005       6.61747001       1.50941194       0.85265041       0.72300173
O        8.89249002       2.94292996      10.97739995       0.03190700       2.06771209      -6.54852055
O        1.77700005       8.75963003       4.36862001      -1.76245544       0.08585604      -0.96670008
O        4.64692997       1.92740997       1.78080997      -0.14701929      -2.20319596       1.73434356
O        9.60445002       9.38443994       9.14899995       0.32765957       2.41896402       1.61585221
O        2.51090999       8.78071002       1.10642006      -1.95235209       1.17278091      -1.58685735
O        7.62641003       5.60481999       5.07864006      -0.43504053       2.96297620      -1.13345789
O        9.93989999       6.05047002       8.90354001      -3.61233914       1.34768486       0.36033543
O        8.52571004       4.08957005       7.38037997       1.91414248      -1.08376136       0.18313224
O        9.19296002      10.53199998       2.66058001      -2.58154126       2.23946757       5.00013088
O        8.90568002       7.69798005      11.14519995      -0.74451402       0.10000917      -0.38768684
O        5.85449999      11.40509996      11.64640001      -1.54197202       1.24750068       0.60120932
96
Lattice="12.11581794 0.0 0.0 0.0 12.11581794 0.0 0.0 0.0 12.11581794" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.28983508 stress="0.03298581048674356 -0.000169320352374474 0.012714545204028982 -0.000169320352374474 0.03090801786589146 -0.012684476789988621 0.012714545204028982 -0.012684476789988621 0.0306016696121297" free_energy=-2681.28987217 pbc="T T T" config_type=melt 
Hf       4.07927002       2.79414000       5.47302997      -2.24265533       0.49002654       0.45793142
Hf       4.68883996       0.33632602      11.62069995      -4.98740738       2.44328827      -2.29819310
Hf       1.96825000       9.79236002       0.31991405      -1.13791437       0.71788931      -5.33120678
Hf       7.24385999       0.15816098       1.23387005      -2.52267648      -5.46147813       0.66180209
Hf       9.06749002      11.47710001       9.02331005       1.37382281       1.02714372      -1.64771768
Hf       1.46177004       1.84036997       7.83011995      -4.10084462      -0.93691688      -2.35766785
Hf       2.97853003       8.13095001       3.10239997       2.69024221      -3.82840458      -0.90843645
Hf       8.59839996       5.10252996       3.71821998       3.02337143      -1.48706594       0.17539230
Hf       6.01385004       3.24602003       2.12810005       1.32302786      -0.56592539       1.94930863
Hf       8.57905003       8.10324005       9.27610999       4.55456975       0.75728927       0.60212480
Hf       4.54157995       2.93197996       8.66783995       2.95724413      -1.63918724       4.37286985
Hf      10.71999999      10.60060006      11.82129198       3.30449850       1.72088641      -2.68400620
Hf       3.97832999       5.96487003       9.63073998      -9.23981204      -0.34126838      10.28083015
Hf       9.74537997       2.59679998       6.49029004       3.61975171       4.51161482       2.71215034
Hf       6.44854996      10.06169999       3.35747004      -5.03912960       5.42658195      -0.06994447
Hf       9.03170001       4.74722996      10.04470004      -2.33348161       1.58639305      -2.65918924
Hf       0.25169497      10.27400001       3.33614996      -3.36930797       0.77357029       0.99281807
Hf       3.38421995      11.16990005       7.46093002      -1.97542352      -3.75090833       1.29059477
Hf       0.72759897       2.01106003       1.07707004      -2.19163558       2.13494089      -0.30334276
Hf       9.74446001       1.92491996       0.60674102      -5.46185095       3.75433878       1.41476450
Hf       6.78051998       5.86791998       7.14142996      -0.59298390      -5.21644120      -1.90865114
Hf       0.91678395       1.39440004       4.52018995      -2.19001983       2.63110130       6.29593482
Hf       6.71007001       6.37837999       0.24816806      -1.74359467       0.41546110      -1.49884885
Hf       9.37733001      11.31340004       5.17112996       3.68821772      -0.43728270       0.19216514
Hf       3.72464996       0.67835604       2.38957999       1.20412207       1.67782429       1.64249412
Hf      10.86239998       2.03357001      10.02719995       2.59698132      -0.44706412      -4.22424600
Hf       4.61507001       8.21220002       7.62742001      -2.18849571      -0.90523515      -4.64630165
Hf       0.89312103       4.45264996       9.90515005       0.68996675       2.18498214       1.11162559
Hf       6.02540998       6.76194994       3.94958000      -4.79029435      -2.51280716       0.86790950
Hf       6.64128997      11.52550003       7.08243998      -5.98826900      -5.72150831      -3.60804570
Hf       8.79776005       8.56904999       2.40001995       2.81188483      -0.79583969      -0.47867399
Hf       5.94193006       9.16074995      10.62430005       0.43831226      -1.08012430       0.91296848
O        4.87416000       0.34799694       7.36665005       1.65683763      -0.34776504      -2.18285759
O        3.52869005      10.59239995       9.26832000       0.89645887       1.19102884       0.87413837
O       10.33330003       9.89211004       3.54105994      -0.77722239      -0.94406303       2.53778587
O        0.57270199      10.45539998       1.29258997      -2.09347171       1.34230291       6.51118173
O        2.53400006       1.78532005       1.07009000       1.87068491      -1.85598714       0.88662058
O        6.39820995       2.79468000       8.93021005      -1.46694655       0.62107377      -0.32975133
O        0.33023503       3.23367001      11.57210595      -0.11934178      -1.96230328       1.07573432
O        4.74772005       2.32211997       3.25166006      -1.60138102      -0.59704764       1.11621207
O        9.74926999       3.49136994       1.65410005       0.68753059      -0.84264634       0.61763928
O        9.78699005       4.13382997       4.93791004      -1.99231758       0.98558477      -0.04180151
O        0.78536295       2.57164003       3.08423000      -1.28961632      -0.87129566      -4.08201781
O        2.59625004       0.65168198       4.20548001       3.46046778      -1.93989210      -3.79809136
O        3.13837995      11.34770004       0.33170396       2.00122732       1.13636821       1.71366346
O        1.19864004       3.86786995       8.30601001      -0.51723732      -3.41695541      -3.44358419
O        4.77466999       6.10570006      11.86976991       2.01834822       0.37877521      -1.25191825
O        4.62369006       9.03801005       3.03327995       0.34956725       0.70523401      -0.06875512
O        0.38190403       1.13207004       9.22299000      -0.21705329       2.26551049       1.96201970
O       10.66730006       0.08879004      10.32279998      -3.83995899      -0.19915203      -0.26249907
O        4.04225995       1.33018996      10.18339998       1.01414068       0.61395232      -1.34453518
O        4.05577006       6.37396002       3.83872002      -0.49756475       2.27159813      -2.10295495
O        6.70580003       8.47127001       0.71315195      -0.14863855       0.21126638      -1.19686202
O        9.46579002       6.81889005       3.09233003      -0.51126137       0.82471197      -0.23404502
O       10.65760001       4.06002004       9.31167003       4.41376206      -1.58554835      -0.82852404
O        6.96889999       8.43844002       3.94876000       3.72285815      -1.72946845       0.80928123
O        5.33282004       5.70802995       8.65993002       6.39884767      -1.66067178      -5.99778683
O        5.55688004      11.86263490       2.71639001      -1.92664884       0.14032149      -0.79364298
O        7.14069998      11.15770003       4.96904006       2.44987187       0.17167497       0.95193360
O        7.59030006       4.81863005      11.49815790      -0.99356826       1.78595570       1.50300942
O        0.48071204      10.44790004      11.09830005      -0.84729087      -2.10861729       1.08763655
O        4.99759001       6.75510002       6.17395003       3.04663562       1.38491726       1.01597334
O       10.08440006       9.50178006       1.31162004      -0.24793356      -1.07673575      -3.11472278
O        2.97680994       8.98562005       7.10108998       1.41183447       1.64257474      -0.67484949
O        7.10246997       6.31430003       2.24723997      -0.85786310      -1.00404965      -0.43010877
O        1.90563000       5.99259005       9.38467995       0.90638019       1.77533950       1.05205500
O        9.60047006       1.59031003       5.09760003      -2.15030622      -6.53681810      -3.18878088
O        9.62063005       1.35552001       7.94588998       0.28464942      -1.27148025       2.96417364
O        8.30325003       0.30812003      11.85745394       2.74646546       0.15248994      -1.43564664
O       11.38739994      11.84169392       4.42598995       2.69271343      -0.27808137      -0.93796653
O        4.29498004       8.12195002       9.50564997       2.33841683      -0.56915941       4.73131321
O        7.95207995       1.68870004       1.82590005      -0.26554282       5.17634131       2.26763704
O        5.76415999       9.63643999       7.56804996       0.10215490       3.47891993      -1.51706234
O        7.45428994       7.27415996       8.07136006      -0.81601329       1.32340684      -1.65813561
O       12.10322064       1.80066995       6.60743995      -2.42997827       1.13785219      -2.53211296
O        9.65521005      10.34070001       6.93925004      -1.64480064       3.68522910      -2.02940447
O        1.75443998      11.99049592       6.78714006       1.50775232       1.23951249       1.19158814
O        7.27389002       0.35597897       8.33293996       4.64403473       2.02015257       5.37207419
O        2.01700999       2.94527005       5.44420002       1.65449976      -0.64672510      -1.95792447
O        7.70604998       9.81056004       8.68432001      -0.25426167       2.58997796       2.38245263
O       11.20530005       0.62668802       0.52429506       2.34631459       0.63198694       1.71480690
O        6.38883000       4.17682004       3.80334995       1.40943218      -0.79795492      -4.32985846
O        3.25396001       3.91691006       9.81693999       1.40647012       1.94849159       0.55262454
O        3.20963004       2.44165002       7.35624002       4.54523150      -0.30834452      -1.92166574
O        5.42126999       4.00707998       6.04495001      -1.99166460      -1.30680012       1.42404845
O        9.55706999       3.15817998      11.12210000       0.13555021      -4.41268966       2.45290962
O        1.94382997       9.40015997       4.04968997      -3.13628948       1.30860681      -0.60798746
O        5.12750999       1.77513004       0.90210600       1.10846524      -1.76131921      -0.48473992
O        9.74526996       9.98786001      10.10820001      -0.06947584      -1.95596389       1.80809537
O        2.17196003       8.07068000       1.17198997       1.17591056       0.42301061       2.30869795
O        7.44347997       5.97204005       5.01750006       0.74899824       0.53538369       2.65665558
O        9.59962001       6.62136999      10.03630002       0.62709125       0.20741284       0.17064416
O        8.39736001       4.78418006       8.12463998      -1.78043922       0.19521233      -0.89345606
O        7.94303998      10.52880002       2.25362004      -0.22448568       0.74039585       0.01353761
O        7.34992998       7.64074002      10.61370004      -3.83672076       1.63087283       1.31077738
O        6.01814001      11.18669996      12.09821244       0.58547424      -3.01178562      -2.67208385
96
Lattice="12.11781407 0.0 0.0 0.0 12.11781407 0.0 0.0 0.0 12.11781407" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.1532744 stress="0.03623638524385089 0.0051583187975076964 -0.009646795309172946 0.0051583187975076964 0.03709049182750376 0.001487754638942239 -0.009646795309172946 0.001487754638942239 0.046765607690984486" free_energy=-2683.1532744 pbc="T T T" config_type=melt 
Hf       4.15250999       2.44849001       5.55312995      -1.43397523       8.17332898      -0.52551495
Hf       4.35614004       0.08224191      11.38810003      -2.44724536       2.44596557       0.70670262
Hf       1.78250997       9.75731006       0.04290979      -0.75499877      -1.46347372       1.95382188
Hf       7.31376000       0.06174475       1.69598005      -2.37385764      -0.40800256      -1.09076811
Hf       8.51098997      11.35109998       9.38032995      -2.65610307       2.02188767      -0.94413331
Hf       1.17239003       1.91153003       7.50426004       1.25995337      -0.82193376       1.75711554
Hf       2.87247996       8.44551997       3.28485996       2.19091275      -2.58349234       0.47770559
Hf       9.10807006       4.56276997       3.35156004       4.68607726       5.98685994       5.53583483
Hf       5.98419998       3.34757001       2.00736001      -6.66280042       1.14501145      -1.46590233
Hf       9.20012000       8.28081003       9.71172005      -0.63081148      -2.48874941       0.65154936
Hf       4.36207995       2.78289999       9.00963996      -0.03191012      -0.67704996      -4.20545162
Hf      10.81760001      10.63590005      11.90441306      -1.63144343       1.23547801       0.29730698
Hf       4.03454004       6.12387003       9.98710005      -2.22238822       4.20434308       0.65854986
Hf      10.29500001       2.54963994       6.42469998      -5.08775731       0.00256966       0.00505424
Hf       5.96619000       9.76714997       3.29062004       1.08741705      -0.93575928       1.40473118
Hf       9.25784999       4.88088998       9.67202997       2.45966753      -2.38812767       3.21858076
Hf       0.04811475      10.29630001       3.28106005       0.78612970       0.48489119       2.96477830
Hf       3.18780996      10.96140005       7.45382000      -1.82883592      -0.07640137      -4.18577171
Hf       0.75782895       1.81249999       0.92008599       0.10184797       2.52895248      -2.75231500
Hf       9.15191000       2.42083000       1.33401004       5.70880569      -0.52777778      -4.72042066
Hf       7.48222003       5.92652004       7.02251997       0.16127905       0.05772896       0.75320983
Hf       0.78795298       1.55711003       4.22512999      -4.88952242       3.13188155       3.39250772
Hf       6.65479000       6.54963003       0.09179390       1.07114668      -3.56798757      -0.88050921
Hf       9.43327002      11.04559995       5.46064995       1.04207974       3.70280615       1.28687055
Hf       3.83681997       1.04357997       2.57557994      -2.07274423       0.39151129      -1.01939028
Hf      10.77960000       2.07170996      10.19470001       2.86848721       7.42209402       0.77861040
Hf       4.91997005       8.35997995       7.11480997      -3.04152375      -0.04436219       0.75909410
Hf       1.20947999       4.49207998       9.97288003      -2.43472395       0.25428839       3.33666579
Hf       5.98297996       6.44509995       3.80076002      -4.81594970       0.79206619      -1.94700143
Hf       6.28824006      11.95733810       6.66796000       3.43616576      -3.21780003       5.01557176
Hf       9.21539996       8.54782995       2.60978005      -2.20473027      -1.35064149       0.49737365
Hf       5.94168003       8.94964006      10.64529996      -4.54481737       2.45907103       0.72365377
O        5.08590994       0.75900098       5.70660001      -0.51480106      -1.82867589      -1.85925750
O        3.33633001      11.02460002       9.16504002       0.26622455       1.39276494       5.05846413
O       10.29660004       9.83957002       3.75134999      -1.25514656      -0.95429846       0.49372305
O        0.36076999      10.80349996       1.45519000       0.27526431       0.19642529      -1.53408498
O        2.84800004       1.66611994       0.87482099      -0.74652012      -1.67222621       2.63247270
O        5.76517995       2.41133000       7.70775994      -0.89221256       0.70545389       1.19947471
O        0.74744095       3.42596996      11.77349996       0.82700080      -1.63059544      -0.50440442
O        4.83455000       2.66566995       3.43601999       1.06012479      -1.10988144      -0.94550309
O       10.25380005       3.92136002       1.97763998      -0.80514132      -0.87843730       0.93571807
O        9.61494998       3.83098996       5.12095999      -0.22525729       0.09872888      -0.91822284
O        0.02178335       2.19029005       2.57092004       0.11451564       1.01677895       1.56722019
O        1.68071997       0.35950804       3.35724996       4.72909659      -7.07249484      -4.15274223
O        2.72752000      11.38569997      11.80510903      -2.65831148      -1.85216101       1.26348871
O        1.69872995       3.77889003       8.27632996      -0.94009841      -0.59877575       0.02282086
O        4.98776995       7.17947002      11.52629994      -0.83343414      -1.15636840      -3.83741646
O        4.44149998       9.69334000       4.43054996      -1.32829814      -1.54133059      -1.15665028
O        0.39050904       1.57171999       9.29158005       0.50074265       0.13113329      -0.99894481
O       10.06259996       0.49480295      10.27059994      -4.30615244      -7.88615443      -0.31595221
O        4.42777001       1.71397998      10.54950004       0.51705265       2.53096555      -2.41419038
O        3.84629997       6.79486999       3.49254002      -0.43233758       2.18076721      -0.71168781
O        6.22237998       7.80659998       1.26573997      -0.04507042       3.44952417       3.33834908
O        9.41606005       6.64871994       3.23834997       0.34328610       0.62691476      -1.40066290
O       11.21340005       4.26379999       9.81730002       1.77119306      -0.16033889       0.11820006
O        7.19520997       7.87430003       3.37727004       1.78556351       3.45568354       0.37976643
O        5.31049000       6.27462000       8.06966003       2.18574794       0.18539090       0.02122342
O        4.84655997      11.27840909       2.53768996       0.87202698       1.76596864      -0.77513068
O        7.34382999      10.70149996       5.20552997       0.05471458       1.17416944      -0.34890216
O        7.80168996       5.23985998      11.02559998      -0.97268559       0.74633086      -0.48522792
O        0.05514514       9.60816994      11.34800000       2.58834745      -0.89850289      -1.52888063
O        5.56914001       7.37991999       5.32178004       0.53300563       1.69327749       5.01313031
O       10.29869994       9.21279002       1.04772996      -1.57139816       0.28735566       0.13749646
O        3.11340997       9.06942998       6.94951002       0.56447815      -1.44510424      -0.43030024
O        4.94970002       5.07611996       1.31199997       4.93321537      -2.89002227       1.28665175
O        2.14594006       6.49943999      10.70449996       1.67137759      -1.70177831      -2.89665241
O        9.57837005       0.86062800       5.55736998      -3.04334465       0.40188042       1.88439846
O        9.99620004       2.68441997       8.37245003      -0.18829678      -1.70394290      -0.07729156
O        7.70620001       0.44952800      12.03516706       1.05435382      -0.05398089       1.06161418
O       11.39436009      11.97581304       5.02339996       2.12807267      -3.45517943      -3.04976121
O        4.38803000       8.48426995       9.21407997       2.92261808      -1.39934110       1.04929130
O        8.80657000       0.70060099       2.66566002      -0.45391821       2.10836259      -1.26994126
O        5.24251003      10.30889999       7.39161005       1.72330823       1.85705685      -2.18300626
O        8.62149002       7.51713994       8.01912002      -2.67137510      -1.32849459      -1.70281655
O       12.08070217       2.74332006       5.99536001       3.19819394      -1.61939062       0.74138011
O        8.97142001      10.85820002       7.57579997       0.32031581       0.58396554      -1.97569395
O        1.43305996      11.92265910       6.87043995       1.45543095       2.68586325       0.75859143
O        6.59610003       0.02862955       8.92778994       2.87611792      -0.93281562      -2.09699628
O        2.39447000       2.56872005       4.35427002       1.97021519      -0.87080407       1.13538641
O        7.42734003       9.56616002       9.79113997       2.86405281       4.24131272      -5.03565352
O       10.93160004       1.41818995       0.45140505       0.91793628      -1.97261515      -0.57858084
O        7.85094997       3.62388004       2.43987000      -4.25926712      -2.88359815      -2.59383213
O        3.37165998       4.31449002      10.07450002       2.30829051      -0.37606489      -0.44977855
O        3.24828003       2.11234003       7.27757003      -1.55783684      -1.29599767       2.29418731
O        4.43281999       4.36092997       5.58424002       0.58305369      -2.76222008       0.37993212
O        9.35965999       3.13909005      11.64549997      -0.77956798      -0.74169502      -0.71121172
O        1.01664994       8.50905997       3.72628005      -1.86829388       3.39801960       1.04918797
O        5.18145006       1.50047997       1.19128000       3.64592004       0.38558435       0.08150949
O       10.14639998      10.07870006       9.94503002      -1.39022224      -1.24609943       1.93166687
O        2.01468002       8.36257995       1.46709006       1.99081636       2.72392284      -1.61617654
O        6.99764004       5.15978001       4.62951998       3.54021867      -1.55666882       1.91986519
O       10.21550000       6.44174998       9.97078002      -1.54815677       4.69102515       0.12587428
O        8.97451999       4.82673001       7.73476994      -4.28486866       2.24105474      -2.24844951
O        7.65665003      10.39210005       2.25498996       0.77625010      -2.20406452       0.18646482
O        7.73372999       8.15033002      11.21449998       0.50532943      -4.65682093       2.55587928
O        5.45666997      10.83929998      11.57270002       4.10470960      -6.50791778      -0.25753541
96
Lattice="12.12003193 0.0 0.0 0.0 12.12003193 0.0 0.0 0.0 12.12003193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2680.75674512 stress="0.05410880846377159 0.0035425430419562397 0.003388398444666657 0.0035425430419562397 0.03447554527566354 -0.0017278727663730994 0.003388398444666657 -0.0017278727663730994 0.057486111371423655" free_energy=-2680.75674512 pbc="T T T" config_type=melt 
Hf       4.44163004       2.73850994       5.72090002      -5.01919221       3.19711311      -2.90105843
Hf       3.70274999      12.02333444      10.78259998      -0.91935091      -3.77508083       1.28287224
Hf       1.69835002      10.11289998       0.37038805       0.36270794      -0.46035649      -3.59245065
Hf       7.40764995      11.77981888       1.74899999      -1.32105333       2.58504880      -0.15800682
Hf       7.94048994      11.68769997       9.90005998      -1.46963619      -4.57210670      -2.77585996
Hf       1.13342006       1.65404003       7.51932005       0.97210836       0.24502706       0.43651702
Hf       2.79776005       8.46804003       3.43428995      -0.72283464       0.29265219       0.21391656
Hf       9.45101001       5.17963006       3.44758999      -1.88516263      -2.22273011      -1.60585094
Hf       5.67175001       3.10648005       1.57412005      -2.09972517      -6.52374667       5.64079565
Hf       8.82069005       7.97166000       9.82291004       0.92014855      -0.10683675       3.13789779
Hf       4.44923997       2.79747996       8.85988999      -3.80694735       0.42292020       1.78588282
Hf      10.89050002      10.67610005      11.86517590       0.40739655      -4.52762270      -0.55115538
Hf       3.89980001       6.74613000       9.66338000       2.76011266      -1.27214118       0.41944097
Hf       9.81494996       2.69395004       6.48020996       3.34433621       2.90075117       0.76054700
Hf       6.07609004       9.58503999       3.45250005       3.91393898       0.75426577      -0.21320363
Hf       9.71231996       4.86241004       9.97170997       0.93848838       1.42313199      -3.07513280
Hf      11.89845787      10.45350003       3.26323000      -3.71259021       0.47586340      -2.21847017
Hf       3.10971004      10.90550001       7.41657005      -1.22688804       0.17832238      -1.22654133
Hf       1.38040995       1.46982997       0.50653104      -1.47325126      -1.52222096       3.36056235
Hf       9.20398000       2.68742995       0.96275704      -1.37647252       2.54096290       5.87037983
Hf       7.56910005       6.33399001       7.25903000      -3.15317710      -6.13578079      -3.63116634
Hf       0.60799098       1.14561996       4.24954002      -3.42368268       5.37437927       0.24981554
Hf       6.90302006       6.10556995       0.38393401       0.41165195       1.59702114      -0.42183207
Hf       9.40762005      11.23359994       5.31541005       1.27604077      -2.66120789       1.46388359
Hf       3.55966004       0.54128705       3.21037999       4.21580207       5.54328907      -1.30896294
Hf      10.94309999       1.85513996      10.12110003       7.99025223       4.22659827      -2.43914468
Hf       4.78031003       8.54790995       6.77839995       2.91672616      -1.22390872       1.57746168
Hf       1.51391998       4.52456003      10.27489996      -1.33536399      -2.71082838      -5.41301461
Hf       5.60014002       6.59452004       3.93489005       2.90461726      -0.62928730      -0.13334475
Hf       6.73518998      11.95930891       6.14900003       1.71576898      -3.97641667       5.13458289
Hf       9.00822997       8.51770004       2.97645998      -1.70738489       1.43170569      -2.99723241
Hf       6.09883994       9.09633994      10.68030000      -2.52427293       0.00604653       0.38255692
O        5.84237995       1.29351004       5.82506006      -0.87048427       0.40120277      -1.24843088
O        4.00837999      11.56154789       8.96990001      -1.49484991       0.12124421      -0.35963257
O       10.11049997       9.79016995       3.90318999       0.12546335      -1.69791614       3.38712671
O        0.09288574      10.55410005       1.30282005       1.08908539       0.90973351       2.01064897
O        3.54269006       1.54946997       1.59818001       0.07955091       1.44820901       0.06749060
O        5.46790999       3.13544996       7.41073995       0.98972921       0.72833919      -0.12623062
O        1.80824998       2.26398003      11.03350003       0.61082442       3.90656718      -0.69269596
O        4.96528996       2.36923002       3.58143005       0.23550646       0.50862499      -0.09457679
O       10.23729999       3.96481005       2.11206997       0.75278738      -1.92483397      -0.36154528
O       10.22989998       3.84604004       5.00163999      -1.87229200       0.98120760      -0.29208746
O        0.57407695       1.72482998       2.26221002      -0.98790892       1.27169423       1.10668755
O        1.77259006       0.02926806       3.42932001      -0.47458371      -8.61588698      -1.94939424
O        2.40679994      11.98139391       0.60736498       0.65158501      -3.02011394      -3.29607849
O        1.35439999       3.21014996       8.57941003       1.08909724       5.36232203       2.46154308
O        5.16033000       6.99713999      11.20790002      -0.32050169       0.38825119      -0.73328950
O        4.58483004       8.90032000       4.52956996      -2.33564018      -0.10414653      -0.52527303
O        0.70596398       1.02991002       9.22935002      -2.81235280      -2.39418243       1.03075230
O        9.64749997       0.70143194      10.36890002      -6.05356635      -5.33184222       0.10255182
O        4.50521003       1.48171002      10.63880004       2.46190652       3.25000908      -1.34601692
O        3.61917001       6.84584005       3.09688995       0.60122158      -0.28792746       0.27058420
O        6.65442002       7.35831997       1.94402997      -1.41257307      -1.58726163       1.05606425
O        9.87372000       6.88814999       2.54695005       0.32756996      -0.93564646       1.58634203
O       11.60480004       4.29192001      10.38620004       3.27874748       0.58104269       0.75767705
O        7.34556000       8.25774996       4.25401995      -0.80253272       3.07424437      -1.70541959
O        6.04204002       5.86644997       8.26124998      -0.68600107       1.82324387       0.94750929
O        5.47887995      11.82260004       2.80146999       0.79307327      -2.08066631      -0.15278860
O        7.29938001      10.74870001       4.56637002       0.89714066       2.37447945       1.10608689
O        8.18087005       5.57449997      10.88239996      -0.92253711      -0.56689056       1.18680303
O        0.36216195       9.34788999      11.23180000      -0.81659576       2.65001384       1.07101796
O        5.85931005       7.00184001       5.76176004      -2.03019864       1.48747699       2.92227741
O       10.04500005       9.75920000       1.59347999      -0.54955943       0.54083296      -2.16469179
O        2.91293999       8.95854002       6.86240001       0.61977031       1.36767697       0.03196906
O        5.52926001       4.64847002       0.78234297      -0.63504131       4.47630704      -2.52220677
O        1.94237995       6.47459002       9.65371997       0.76762090      -1.06376029       1.64290141
O        9.14532002       0.98845999       5.82180001      -2.63070845       0.48442219       0.95278753
O       10.78399997       2.90837001       8.41062998      -2.52045499      -2.03415965      -0.33139624
O        6.64629003      10.89969997      11.86390002       1.72755892       1.61731302      -2.52495069
O       10.59030004      12.07840847       3.91682999       5.75665073      -0.11776337       1.21811313
O        4.88416998       8.63724004       8.96216997      -0.65948733      -2.44169309      -1.65372196
O        8.95972997       0.97294102       2.56479995      -2.77635158      -0.73740993      -4.44632253
O        5.59142002      10.31739995       6.89421995      -2.13619397       1.27871074      -2.06048759
O        8.62075001       7.52302005       8.02957000       0.94588564       2.27772694      -1.05153691
O       11.98725892       1.95087997       6.03763002      -2.32063789      -0.04302674      -0.53563745
O        9.55010000      10.48200004       7.15082999      -0.57613987       2.22747383      -3.90966643
O        1.58107998      11.73334595       6.59322998       1.63068921       0.00003873       1.02715824
O        6.83352998       0.01836524       8.44487004       1.47939714       2.01673394      -0.17345669
O        2.37106996       1.74199001       4.77773004       2.80611902       0.71921758       0.57996246
O        7.43521006       9.76998004       8.82939005      -0.89491403       0.00638717       5.74578392
O       11.81225196       0.30958404      11.81370188      -0.06424624       1.56904397      -0.29922356
O        8.13956001       4.60676002       1.72937003      -2.72399788      -0.63898633      -0.77222504
O        3.70700000       4.65680000       9.73835003       0.47343604      -1.47737602      -0.33679806
O        3.17924000       1.83356994       7.54035000       2.91369966       0.44940709      -0.14878037
O        3.61893997       4.45124995       5.24107001       2.82426513      -1.49336758       0.71279234
O        9.81010001       3.15853001      11.34130000      -0.88963039      -1.16618239       0.05605060
O        0.86973204       9.02204996       3.78260003       1.48191049      -0.98970665       0.67044426
O        6.87992994       1.88897000       0.80026304       2.35487117      -0.91395887      -0.38223149
O        9.63407994       9.58395003      10.29089998       1.71650445       4.39556566       2.67755571
O        2.69269004       9.33015002       1.69821003       2.06078209      -2.00098461       3.12014298
O        7.49368000       6.04450002       4.35233995       1.70256808      -3.96839240      -1.21180904
O       10.30749994       6.73597002       9.80655999      -0.08150633      -1.60049317       0.48561576
O        8.77213005       4.68845994       7.67319997       0.08192622      -0.16062830       0.43649937
O        7.30806001       9.87090997       1.91485003       0.93271823       0.05683587       1.53119740
O        7.59026999       7.91951999      11.67370000      -1.26534876       1.41665938      -2.62103522
O        4.03294002       9.80575001      11.08680006       0.48406337       2.35211793       1.01481551
96
Lattice="12.12700636 0.0 0.0 0.0 12.12700636 0.0 0.0 0.0 12.12700636" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.95274561 stress="0.0552145591637883 -0.005034236772205933 0.00034673989296049525 -0.005034236772205933 0.047200126414427335 -0.006737587591691315 0.00034673989296049525 -0.006737587591691315 0.048105666659594294" free_energy=-2688.95274561 pbc="T T T" config_type=melt 
Hf       4.70520995       2.76991994       5.59991004      -1.38882539       0.07104336      -1.52122514
Hf       3.60991001       0.03172025      10.12990003       1.26752930      -3.58266047      -4.60816721
Hf       2.14157002       9.98810003      12.03069683      -6.34315684       0.25401812      -4.01440783
Hf       7.78819002      11.42200006       1.10835005      -2.06358508       1.11316854       2.48767114
Hf       8.34991004      10.43719995      10.02410002       1.49444004      -0.58873248       3.05197018
Hf       1.31468997       2.00357003       7.39810994       1.77368528      -0.51911596       0.53277829
Hf       3.08994994       9.48732998       3.56281006       0.84629998       0.24802964      -2.14855085
Hf       9.30955001       4.72380004       3.67706998      -2.44352414      -2.70166956       0.54579231
Hf       5.60024002       2.95969995       1.83772000      -1.97243588       1.51495820       0.43842875
Hf       8.01659005       7.42117999      10.18240002      -0.19285176      -2.36179684       0.75550713
Hf       5.37554005       2.68445996       9.08136995      -3.85915990       2.91731477      -0.96746898
Hf      11.27100003      11.08250003      11.57717335       1.43254548      -5.07892071       0.99912880
Hf       3.79550997       6.03515994       9.64126001      -2.35688965      -2.70961929      -0.48072203
Hf       9.03689998       3.46146005       6.62785003      -2.82188850       2.46842218       0.95033799
Hf       7.19800997      10.16249997       4.52875000       0.04032276      -2.93863185      -2.50789039
Hf       9.48103000       4.44403001       9.75995006      -0.73554245       1.28272140       4.71420980
Hf      11.73221240      10.45249998       2.70397995      -4.53588603      -3.28751599       0.08457515
Hf       3.26775999      11.68317042       6.76770001       1.49010715       2.63668202      -1.54555902
Hf       1.72942001       1.53067002       0.37602706       1.06665432       0.68268052       2.27589324
Hf       8.77648998       2.67264995       1.32002003      -2.32318510      -0.72619648       0.10060334
Hf       6.68599006       5.78687998       7.30089004      -2.63567511      -5.00958865      -2.41541281
Hf       0.97659001       0.82308199       4.45566005       8.49337687       0.63809817       0.94816071
Hf       5.45249997       6.22295997       0.66366704      -1.19734172      -4.60006667       4.57677628
Hf       9.74647004       0.95060899       4.30866994      -5.77311457      -0.37831808       3.19391037
Hf       4.45831004       0.17360901       3.04495002       2.25787370       3.47844368      -1.23142804
Hf      10.92450005       1.52967002      10.03409995      -3.67555054       0.18326956       0.48211301
Hf       5.00167002       8.62721999       6.43987004      -0.95242908       2.74160451       1.33352316
Hf       0.91403199       4.34111999       9.92008996       2.28960020       2.31065014       3.00088035
Hf       4.40393000       6.55635005       4.45957004       1.70565974      -1.86197356      -3.76631363
Hf       7.55323994       0.24505005       6.95882005      -1.11153871      -0.72619607       3.20627699
Hf       9.16688997       8.09923997       2.83050998       0.67869316       7.54394603       0.04941880
Hf       5.58821003       9.19413001      11.30359997       0.61505807      -0.91852232      -0.62346657
O        5.22371005       0.16289795       6.55748005       1.70580502       0.35065566       0.16835730
O        2.97532002       0.74657101       8.38860999      -2.24558881      -2.69987789       1.68359188
O       10.84070001       8.81752001       1.82901996      -0.84418345       0.98320506       3.36148243
O        0.36543897      10.89480004       1.13539000       3.65268180       1.51694726      -3.04376754
O        4.22352004       1.27189995       1.35248003       1.35360617       0.23605356       1.56382768
O        6.84788996       1.97441003       8.13933998       1.41646234      -1.40536071      -1.87542552
O        1.29570999       3.04226000      11.34833237       0.37217462      -1.39882520       1.38606985
O        5.51031996       2.17446004       3.80616002      -0.41070275      -1.19378848      -0.02331416
O       10.21299998       3.65850002       2.33971003       0.32915346      -0.70020903       1.01553376
O        9.77049000       5.07966001       5.82469999      -0.01915831      -1.57255765      -0.94231576
O        1.98644997       1.42834003       2.32019003      -3.63009130      -0.20597787       0.16343940
O        2.83450001      11.39239997       3.60099994      -1.96425729      -0.84304468       0.58925492
O        2.69952995      12.00150931      11.68939994      -3.62426954       0.32367889       2.74452559
O        1.32684002       3.78264006       8.22648998      -0.58460278      -2.48453870      -3.63768252
O        4.52375998       7.21682999      11.34849997      -1.54169835      -1.46262565      -2.31620324
O        4.96563001      10.16829995       4.53183002      -1.25288808      -0.49611156      -0.72750839
O       11.88060936       1.43147996       8.48592994       1.48557941       0.43043222      -0.14714581
O       10.01290001      11.73879736      10.18809996       0.44388828       1.56341655      -1.16521490
O        4.81714004       1.26110995      10.45519994       2.21124176       2.35933063      -0.04471686
O        3.38645998       8.21107001       4.94900001      -0.02634335      -1.69179356       1.32874629
O        5.00269002       7.35565996       2.67097994      -0.92050297      -1.42035365      -0.27901402
O        9.01887998       6.32669996       2.65651994      -0.58329069      -4.65764747      -0.08380229
O       11.40190003       5.14334996      10.48630001      -4.10938689      -1.83360900      -2.30110670
O        8.62626996       8.61045999       4.68199995       0.00184048       1.05823670      -2.01128558
O        5.55529005       4.73959996       8.78013002      -0.06861004       1.82842227      -1.20321021
O        5.94500996      10.99119640       2.26259997      -0.47254048       2.44391444       0.27959016
O        8.27744002      11.64874840       5.24069004      -0.69826651       0.93697452      -0.95502838
O        6.25346000       4.17504997       0.52556699       0.71228049       2.55191800      -2.02327378
O        0.18459705       9.16603004      11.09459999       1.51039612       4.78018955       1.55835394
O        5.99726001       7.07852003       5.48567995      -1.45363500      -0.98516994       0.75693517
O        9.76953997      11.03100003       0.61289005      -1.24554417       0.71686557       0.07540221
O        3.63496999       9.97012999       7.29707003       0.20709610       0.45430496      -0.22738622
O        4.32607995       4.61905000       1.99167998       1.68570854      -0.06780368      -0.21589365
O        1.68526994       6.03769994       9.64193997       4.61450888       1.59894817       0.33098619
O        9.04727002       2.84464001       4.84278004       1.93715994      -3.18683562      -2.64726896
O        9.49184001       2.63000994       9.00033002       1.56671698       0.39321105      -0.33950851
O        6.92717002      11.16229997      11.17868841       0.07162174      -2.56883642       2.49026751
O       11.46200002       0.22010905       3.74322996      -1.79068227      -0.78595001      -0.86419218
O        4.11944995       7.64250999       7.86405002       1.71441937      -3.27098161       1.43755858
O        8.54651004       0.36339399       2.78226002       2.76158695       1.28310527       0.84815114
O        6.75986996       9.54985998       6.25053994      -0.49221400       0.68644759       1.41623507
O        7.38001002       7.15736995       8.13621994       2.34533065       3.84327739       3.34970070
O        1.19405997       2.37369002       5.44552003      -2.36786719       1.07635187       0.55491630
O        9.82175995       0.72318905       6.65556995      -2.65118549       2.14262667      -1.97523191
O        1.05857997      12.11626887       6.65642999       2.23717316       0.81339510      -3.23521045
O        7.54927004      11.14119995       8.62986999      -0.60234451       3.56270659      -6.29626745
O        3.37301998       1.32962001       4.87670001       0.39231799      -0.48802290       1.10408554
O        6.74811998       8.99473001       9.61049998      -1.01955212      -0.52159734       3.98162186
O        0.02190234       0.85614300      11.55499997      -0.92311272      -1.42622024      -0.16047907
O        7.61906994       3.64649998       2.67392996       1.11432636       0.42734208      -0.49305564
O        3.61436996       4.00944006      10.19979997       0.54835659       3.13997739      -0.86253220
O        3.91572001       2.48103998       7.57637997       3.09251447       2.57821372      -1.58490419
O        4.10888006       4.76568005       5.08103994       0.63671117      -2.28910491       1.16553560
O        9.43359000       2.88333001      11.69609999       1.33265230       0.21272072      -2.34227373
O        0.73199302       9.53392994       3.77715004       4.10713647      -0.37215578       0.67936139
O        7.17149997       1.23615997       0.80069602       1.64206317       0.61831573       1.02450078
O        9.40649002       8.61026001      10.71010003      -2.31108649       0.82359675      -1.86586057
O        3.28152996       9.64755005       1.14331997       2.55981971      -2.08164336       7.83327871
O        7.13198000       4.08830004       5.80053996       0.14266415       0.22812305       2.47146151
O        8.38823005       5.54175995      11.07089994       0.27040587       1.74301813      -2.88345399
O        8.10312995       4.84728996       8.28838004       3.57553991      -1.78492543      -0.13644970
O        7.91939004       9.53871999       2.23052004       0.52550479       0.29715142       0.06979573
O        6.58940997       7.70709006       0.16358604       2.29136409       2.15275497      -1.45401696
O        3.70134995       9.74122002      10.91639994       2.21653063       1.64421300      -2.96590943
96
Lattice="12.14268218 0.0 0.0 0.0 12.14268218 0.0 0.0 0.0 12.14268218" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.51592129 stress="0.038331683918427575 0.007283428030658229 -0.005736923277166822 0.007283428030658229 0.05978972155527287 -0.004357606601770232 -0.005736923277166822 -0.004357606601770232 0.04182148203894201" free_energy=-2683.52132384 pbc="T T T" config_type=melt 
Hf       5.04992004       2.29363002       5.30263997       4.11487975       0.55472958      -3.13264584
Hf       2.91183000       1.07565003      10.51100003       2.77994388       2.13443945      -0.15119951
Hf       2.30935006      10.45130005      11.59510003       6.47174215      -4.20679848       1.76407963
Hf       8.03887003      11.52829998       1.40878002      -0.89881331      -2.09108205       2.10094777
Hf       8.79414996      10.96400003      10.49490005       0.38261260      -3.94027107       0.33625797
Hf       1.33181995       2.21973002       7.27124998      -0.59524773      -2.69891451      -1.41009208
Hf       3.32657995       8.99680004       2.94320997       1.12197455      -0.96780001      -2.83121485
Hf       9.39833000       4.45112006       3.62454000      -1.29451754      -0.27091644      -2.34246299
Hf       6.33892003       3.04765999       1.98205997      -2.91302217       1.73540513       4.18058971
Hf       8.93680001       7.70679002       9.63954997      -4.55762503      -0.77103368       1.79347047
Hf       5.07020997       3.54609997       8.95402003       2.29341802       3.43917807      -4.02854708
Hf      11.26460003       9.82012999      11.87511320       0.72806387       0.60402071       0.84758055
Hf       3.67127997       6.46080001       9.27893999      -1.43006972       3.51420069       3.95817662
Hf       8.01324994       3.14792005       7.21657998      -1.10032729      -1.43898034      -2.82946643
Hf       6.52089998       9.61944994       4.69361003       1.65501779      -0.59690156       0.57057540
Hf       9.90122999       4.39502997       9.62254001      -5.44500862      -2.60637586       4.32837640
Hf      11.92131914      10.23520001       3.74757002      -0.38297593       2.15887744      -2.90010493
Hf       3.00086998      11.27129999       7.47041996       1.13287891       2.23507681      -5.31827228
Hf       0.59755305       0.56428805       1.39834994       0.95045731      -3.08321563       5.70731473
Hf      10.35080005       2.63698003       1.07902995      -2.68887603      -0.83508129       4.38154161
Hf       8.07914998       6.47342003       6.25559998      -5.72413399      -3.16003047      -0.91654491
Hf       1.78066994       1.92608998       3.91695995      -0.08233914      -0.69844780       2.88318108
Hf       4.36136001       6.07834997       0.30665300       0.29580768       2.03116933       0.19174372
Hf       8.79933003       0.62320798       5.09663998       1.79080334      -1.78145412      -5.38299715
Hf       4.91619996      12.13420804       2.41037997       0.55359027      -0.03044755      -1.73886353
Hf      11.25370002       1.31153997       9.97405002       2.30629622       1.65059980      -1.25470624
Hf       3.49713995       8.29302001       6.46393999       2.59651733       1.43336847      -1.52262320
Hf       1.23235996       4.75501994       9.56312004       3.00089317       1.77926360      -0.71145359
Hf       4.62612999       5.91690002       3.82333003      -0.66189809      -0.44854510      -2.75920485
Hf       6.78066996      12.05928842       7.24822005      -2.16437691       1.61733191       1.13782229
Hf       8.94298998       7.79387005       3.81145995       2.00583433       4.37613762      -0.12381829
Hf       5.83147005      10.00269995      10.51109997      -2.79502835      -1.89595246       3.15321555
O        4.87934000       0.11690695       6.82169996       0.02168988      -0.37247988       0.67454477
O        2.84324995       0.52495499       8.71416005      -0.60926030      -0.09866671       1.00852249
O       10.72220001       8.87445001       3.36277000      -1.96575996      -2.99814221       0.71105663
O       11.94386822      10.69029997       1.56249994       0.00484582       0.66356369      -1.16330525
O        4.55889996       2.09796005       1.96188005       0.25704224      -2.53153466      -2.23983643
O        6.55709003       1.41918994       8.57506999       1.86466478       0.23045586      -2.67069710
O        1.30495001       2.36851006       9.85720002      -0.23794156       0.15245895       2.44584922
O        7.12024006       1.56683998       5.48934998      -5.63708326       0.41759564       0.27520406
O       10.86130002       3.59856000       2.75144994      -0.78130676       0.67173300      -0.99249869
O        9.75712003       6.57472994       5.56025997       1.45495844       0.18241945      -3.17284931
O        0.72215299       2.39987995       2.54277005       0.44570433      -0.62950256      -3.59984319
O        0.95139396       0.09188137       3.43378004       1.40340329       0.57343888      -0.28182785
O        1.68224998       0.03370056      12.04094520       0.81578206       2.66000293      -1.70766171
O        1.11279000       3.96665994       7.84985000       0.23687510       0.69967414      -0.48781022
O        4.17668002       8.82937006      10.45619999       1.62055041       1.70307284      -0.38349675
O        4.89387006      10.18479999       3.53202004      -0.29076621       0.06317514      -0.11083804
O        0.23199299       0.87028595       8.27051999      -2.86951682       1.17058823       1.20692122
O       11.35519998      11.53239996      10.80059997      -2.46624042       0.12954517      -1.16611190
O        4.60404002       2.24989997       9.98571003      -3.73041302      -4.00278362       4.36629362
O        3.24896999       7.30362006       4.78454002       1.22487435       0.11522949      -1.16002313
O        3.65489998       7.37256002       1.85014005       1.14366087      -0.71497431       0.47086900
O        8.86581996       6.24084006       2.78351002       0.41450538      -0.48519185       0.46957043
O       11.56280001       5.06009002       9.29859997      -0.60425715       1.56651961      -0.53064025
O        7.69849001       8.33326001       5.75645997       0.22402772       0.60985600      -3.68593380
O        3.35376996       4.56013001       9.15268998       0.44765459      -1.83587629      -0.87675543
O        6.70661004       0.60859305       2.48433995       1.10174400       0.49809838       0.07561405
O        7.88272995      11.13990002       5.60035996      -1.97795591      -0.11283891       0.86019827
O        5.40072006       5.26107994       1.94961994      -0.12997177      -0.82789328      -2.55977221
O        0.98806996       9.13526996      11.40529995      -2.88044359       0.49567658       0.38044337
O        6.18359994       7.01326000       4.11548005       0.99886594       0.83815061       0.85729006
O        9.15129005      10.10999998       0.32668405       2.29049693       0.48878871      -1.87295033
O        2.38445000       9.30347003       7.61196004      -0.38400852       3.40861029      -0.36094495
O        6.17714004       3.49458998       3.82831995      -0.27131419      -1.94806605       0.57113067
O        1.72191005       6.74813995       8.97712999       0.67451327      -3.16399873       0.62229164
O        8.88656003       3.62013997       5.20413999       0.70223553      -0.77673642       2.36443252
O        9.55384995       2.46882998       8.90878004       4.01452728      -1.12714719       1.59663339
O        6.18138002      10.60360001       1.00026000       0.92678640       2.03091028      -0.93748440
O       10.48460002      11.48175113       4.01809003      -1.04454490       1.57218345       2.02770387
O        4.36435003       7.39210002       7.76721006       1.72863790      -1.68543353      -0.09574790
O        9.28735997       1.12428001       1.79076003       0.41913202      -1.33545567      -1.30757808
O        5.26210005       9.78891006       6.29947999      -2.08569427      -1.60827896      -0.22701146
O        8.07668004       7.31911000       7.81522004       2.27330936       1.24501228       7.05188727
O        0.87464104       3.00211995       5.35885003       1.70130776      -3.12038895       0.64212734
O        8.89347006       1.33270005       6.70525006       2.86924716      -1.03373361       4.50732862
O        2.00528006       0.31653702       6.11510004       1.38698145      -0.35322252       1.97599495
O        7.23455006      10.36470002       9.06446003       0.62202037       3.66715147      -0.63670505
O        4.44173000       0.78745003       4.08445003      -1.47722622       0.93859098       2.07995009
O        7.25339999       8.73339005      10.79249995       1.85733829      -0.42698628      -0.61073976
O       11.58720001       1.31079999       0.24862797      -1.97218981       1.32700168      -2.43526387
O        8.22180998       3.32419002       2.25254999       2.54690053       1.69334910      -0.66099890
O        2.78676001       6.21594999      11.43970005      -0.75899529      -1.63840727      -0.07365041
O        4.72425998       3.12938995       7.01786997      -1.44741304      -0.57005492       1.17792365
O        3.91558005       4.13379000       3.55402003      -2.15550556      -0.95467067       3.26988228
O       10.52349995       3.13680002      11.37770000      -0.80817198       1.87244875      -4.05967543
O        1.57386999       9.19362004       3.45321003      -1.04817484       0.98014437       1.16261073
O        8.03721996      12.07853773      11.67559995      -1.27304519       2.49061691      -1.56382852
O       10.26640003       9.02699002      10.23630002      -0.69711223       0.77678103       0.11594847
O        3.27491004      10.20450004       1.11146997      -1.16667508      -0.18890000       1.30344975
O        6.82067001       4.54409997       6.43813995       1.18160322       0.67935872       0.87708341
O        8.91863006       6.10420999      10.69289996       2.06559821       0.06488721      -2.41594370
O        8.06093996       4.24425004       8.75091995       0.23844277       2.20298699       0.72331184
O        8.06329006       9.72377003       3.20573998      -1.44017007      -1.20359384       0.80754581
O        5.14020999       5.86056003      10.53789996       1.05914979      -0.86092738       1.07914153
O        4.13652004      11.69560004      11.10200004      -1.47439084      -0.01574076      -1.69098676
96
Lattice="12.15574533 0.0 0.0 0.0 12.15574533 0.0 0.0 0.0 12.15574533" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.15996619 stress="0.0410630100364026 0.005213235832781914 -0.0020966222302773977 0.005213235832781914 0.053443165864725625 0.00991615167999835 -0.0020966222302773977 0.00991615167999835 0.03393490179182123" free_energy=-2682.15996619 pbc="T T T" config_type=melt 
Hf       5.05141005       2.42570998       5.52194995       1.50071079       0.22001562      -0.60156110
Hf       3.46399005       1.11522995       9.92872004       4.76967681       0.22335277       1.32808338
Hf       2.57824003      10.15420000      11.54996036       1.85483852      -1.19455174      -0.45430449
Hf       7.93611999      10.21399994       1.40585996      -4.21843885       1.09062177       4.35698544
Hf       8.96225003      11.41699996      10.81610002      -3.58310626       0.51789285      -1.77740162
Hf       1.64770994       2.27804004       7.09801004      -3.65305080       2.10730314       3.44134535
Hf       2.61615003       8.38069997       3.20085998       0.88610966       2.11154833      -2.15573571
Hf       8.68716005       4.40194997       4.35163004       1.44539648       3.08378608      -1.69417985
Hf       6.18080995       2.56946005       1.75655005      -2.33699871       0.61328486      -0.41047366
Hf       8.52842996       8.30691994      10.04660001       1.06950024      -2.92457611      -0.12933416
Hf       5.89101005       3.31270001       9.31474003      -1.89570295       3.82848093      -3.01281438
Hf      11.41489994      10.12980001      11.33920003      -2.26857630       0.13836488      -0.56768926
Hf       4.33022001       6.81710997      10.01870002      -5.28715127      -2.65775963      -2.54741759
Hf       9.20921004       2.87155002       7.76703005      -1.22057719      -2.84596619      -3.63748703
Hf       6.68503002       9.85614999       4.90174000      -4.56057721      -0.58823791       2.73766729
Hf       9.17248997       4.62536005      10.45169995      -1.99161695       2.13558650       2.67942222
Hf      11.43460003      10.22109999       2.78546996       0.92774758      -0.47559928       1.31399605
Hf       3.17807002      11.78876630       6.72524001       1.55292307      -1.52627114       0.68303907
Hf       0.47443096       1.04399996       1.12836995      -2.45069753       2.89731640       0.43199634
Hf       9.46616998       2.95290003       1.68021003       6.07473065      -0.66136594       1.84290829
Hf       7.62941000       6.98902005       6.48858005      -0.17236618      -1.10125502       0.01274835
Hf       1.76005006       1.02042997       4.09055004       1.86143729      -2.37121428      -5.84684194
Hf       3.65925994       5.53342996       0.48014295       1.01837093       0.08347935       0.11535450
Hf       8.67170997       0.44736899       4.33176002      -1.01253349      -3.70401207       2.16873022
Hf       4.78641006      11.33430005       2.28188004      -1.26033359      -5.52409669       0.90694636
Hf      11.86068637       2.98558999      10.11290000       3.46383424      -0.13233637       2.05805315
Hf       3.66896995       8.03226003       7.00082996      -2.33715915       0.32656911      -1.55916463
Hf       1.45053002       5.22749003       8.85353002      -2.10714457       3.64408200       4.84627515
Hf       4.92078003       5.23055996       3.75546002       1.81484973      -1.47525666      -0.68620369
Hf       7.07646994       0.30718201       7.31802004       0.02856991      -0.37341097      -1.96900565
Hf       8.86972001       7.85310002       3.73260005       4.89098656     -10.08903787      -0.01313469
Hf       5.51146003       9.98406004       9.37649996      -1.79459326       1.17118412      -1.13325666
O        5.12118998      11.89788137       7.40590997      -2.01368415      -0.41583328      -0.96122950
O        3.08140997       1.50669005       8.09785000      -1.44498258      -1.49253657       0.49498417
O       10.32730000       8.62908002       2.89779998       2.97924794       2.51663155      -2.84925162
O       11.99737931      11.13320002       0.68512601       1.79082640      -0.82377040       2.17387989
O        5.62843999       0.60538104       1.35096997      -0.27296984       3.07489421       0.23457033
O        7.81445995       1.72803000       8.41705999      -0.96142663       1.83321560       1.90065505
O        1.62432995       3.43327005       9.68715997       0.37640334       0.07169992       1.00469177
O        6.44157001       0.81976803       5.05857999      -2.57604778       4.47297187       1.51765753
O       10.41700004       4.83239998       3.30991002      -3.88532083      -3.61997182       0.17860103
O        9.13137000       6.35833999       5.07100997      -1.48586747      -1.14351144       2.14742803
O        2.13160002       2.20313998       2.24903996      -2.42794639      -2.69877317       1.70963339
O        0.37525406       0.19134906       2.90512005       1.44134468      -0.86424530       2.15292804
O        2.22903002       0.93962805      11.11679998      -4.24010831      -1.62383098       3.87045244
O        1.49138997       4.39846005       7.33313996       0.71508053      -5.68385297      -7.12368313
O        3.50111005       8.65058997      10.96860005       0.14333315       0.70720191       0.93582640
O        4.56333997       9.56565005       3.52830002       2.12679149       0.94852321       1.12690424
O       12.09233185       1.92108998       8.54885003       2.17360526      -0.87697143      -3.40794394
O       10.67500002      11.85889230      10.93779994       3.24906113       3.09392547      -0.61034761
O        4.79181000       2.55064004      10.74750005      -0.22636687      -1.90881928      -1.43836953
O        2.83259000       7.96811003       4.94416999       1.90057642      -1.55803128       4.58502077
O        2.95892004       6.42385994       2.23456003       2.22142809       0.11304236      -1.15167257
O        8.02624002       6.82839002       2.41843002       0.40552884       0.47007376       0.01378672
O       11.43069998       5.34504994       8.87977999       0.75745002      -2.73339486       2.64878941
O        8.21074004       8.58748002       5.81557004      -0.08532494       0.77220811       0.95514974
O        4.77160995       4.95187005       8.97385999       0.68966470      -0.23948109       1.15561416
O        7.39179994      11.62872837       3.01584005      -0.27947231      -1.42049169      -0.23460478
O        7.55220995      11.27020001       5.84152997       1.91600865      -1.95353499       1.30009230
O        4.75578998       4.02174001       1.53061000      -0.68461709       2.43635677      -2.21665005
O        0.90688594       9.79331999      10.52329996       2.32860946      -0.01218360       0.74991909
O        6.64885003       5.76773997       4.48964006      -1.30600614      -1.10673084       0.46159749
O        9.49888000      10.05789999       0.21253105       1.84129988      -3.94395486      -2.15495930
O        2.98906994       9.93562997       7.23190995       0.74872326      -0.77937835      -0.84925714
O        5.57038002       3.09276003       3.44296997      -1.31576239      -0.06493522       4.55676369
O        2.33670002       6.88945003       8.34294994       2.96692037       1.67807598      -2.01455131
O        8.82845004       2.16925998       3.78853994       2.68325149       1.78489894       0.55333769
O       10.05639997       2.63810002       9.63113998      -3.91435227       2.80184983      -0.19410695
O        5.95122998       9.95094001       1.12357001       1.63514309       1.50134446       0.29371189
O       10.00330003      11.08769997       3.75472995       0.50107666       1.07741330      -0.04018359
O        4.58855999       8.16999994       8.75565001       2.12551842       4.23153504      -3.68445433
O       10.68110002       1.22513004       1.66354000      -1.00866281       1.23264480       0.25060997
O        5.74860002       8.10300999       6.20545001      -0.73643410       0.09143633       0.54013057
O        8.00832002       7.17192001       8.70532000       0.15840964      -0.21487064      -5.43155785
O        3.21647999       1.46033995       5.92045005       2.48972597       3.62301646      -4.30879835
O        9.10166999       1.12808003       6.39052002      -0.35298348       1.46755171       0.89485023
O        1.13995996       0.50892094       5.94983997       0.04964843       1.00930797       1.48604052
O        6.93565997      11.37230001       9.14853002       1.05586564      -0.58585627       0.00610112
O        3.14226005      11.71608430       3.73253003      -0.64337349       2.95667890       1.42344939
O        6.66573995       8.70109004      10.07439996      -0.16789983       1.01796033       2.56864403
O       11.69530004       2.73828002       0.10543602       1.42726820      -0.24021080      -2.62707510
O        7.78940999       3.40923000       2.48385006      -2.33218518       1.96287026      -1.66273017
O        2.62130005       6.05291996      10.93360001       1.20907554      -1.48681335       1.78705086
O        5.61164003       2.98860997       7.30342998      -0.09931185      -1.99630451      -0.39241753
O        4.21220000       4.46491004       5.27375005       0.05515889      -1.41339218      -0.19770822
O        8.65622999       3.71250004       0.14988301       0.50506007       0.80389912      -4.00469349
O        0.77965601       8.87585003       3.56569000      -0.82408331       2.33104847      -1.85556569
O        8.20513004      11.77054739       0.34843800      -2.42372055       2.97466563       0.05284071
O        9.83189004       9.94733996       9.68756999      -1.15578955      -2.34523663       1.32374136
O        2.93785997      10.02050005       1.62871003      -0.16032907       0.97443848      -3.54278104
O        8.40166997       4.19129005       6.39274999       1.38757322      -1.47628848       1.05911880
O        8.90270001       6.55614995      10.89069995       1.36022168      -1.16913823       0.46796007
O        7.53540002       4.37231997       9.44199002       2.54790377      -0.65451603       0.65385784
O        7.68938997       9.10884006       3.68555999      -4.41086593       6.27401033      -6.01303075
O        5.23999999       6.16709000      11.37829996       1.06426408      -1.94590031       6.85656791
O        3.87950004      11.09130002       9.83969002      -0.60023148       1.63944890       2.14711987
96
Lattice="12.15996958 0.0 0.0 0.0 12.15996958 0.0 0.0 0.0 12.15996958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.66165804 stress="0.049332632041861835 -0.019011471141546697 -0.0068276640153055465 -0.019011471141546697 0.013836371896957843 0.012189255695323151 -0.0068276640153055465 0.012189255695323151 0.04502081208374103" free_energy=-2682.66165804 pbc="T T T" config_type=melt 
Hf       5.22091006       2.83994995       5.73610997      -0.17856753      -1.70312823       1.14334203
Hf       2.91969005       1.08523995      10.42130004       3.21550426       0.26827344      -2.42376469
Hf       2.40504001       9.97154995      11.29700001      -2.79578619      -1.79831331      -2.35921889
Hf       7.71906004      10.48910002       1.56276001      -0.18226208       0.53293518      -2.14092748
Hf       8.39513003      12.08787045      10.29800002       5.94045799      -2.99422291       5.01488369
Hf       1.65676995       2.31812006       7.17100997      -5.57170722      -0.80106428       1.31079411
Hf       3.05019996       8.29873005       3.72490001      -5.02448834      -7.01307081       2.44394881
Hf       8.35617995       4.29120998       4.64698004       0.51337269      -2.60641238       4.45837576
Hf       5.22333998       2.67844002       1.68480999      -0.61072865      -3.77059573      -2.89177715
Hf       8.75128995       8.21733000       9.98314995      -2.43136229       3.08874251       6.29228451
Hf       6.32505998       3.62256997       9.29043004      -4.17840891      -0.50487594       3.01105038
Hf      11.13100001      10.51170005      10.72679994       3.79527170       0.27596119       0.89587331
Hf       4.41896006       6.88421004      10.32559999      -2.21662331      -0.34916652       1.07556155
Hf       9.54237002       2.53636999       7.87746006       5.27422894       2.77876454      -2.68044325
Hf       6.55697005       9.46345997       4.98789999       5.72599804       0.62614348      -0.62314656
Hf       8.91499998       4.52081002      10.78810005       1.05823035      -2.01517156      -3.53302972
Hf      11.80756454      10.10729996       2.38634004      -1.74807538      -2.07240683      -0.81943076
Hf       3.70351001      11.92232061       6.20711995      -0.17345223       1.28434894       2.26585686
Hf       0.51247401       1.13501995       0.91909805      -1.12604196       1.83248660       3.09958662
Hf       9.26752005       2.84741994       1.94475999      -0.25773212      -2.39043290      -1.94361502
Hf       7.85954004       7.02475995       6.68068996      -0.71751200       2.47236994      -2.43709957
Hf       1.83680001       0.59601300       3.86750994      -3.97582419       1.23538746       0.36169545
Hf       3.57770005       5.97832003       0.89698697      -2.66246379      -0.05831175      -2.61109207
Hf       8.34900994       0.08785201       4.33773998       4.28933319       5.62742733      -4.36558061
Hf       4.38889004      11.02130006       2.26367002       0.40599600       2.61300809      -5.40013757
Hf       0.37612500       3.29220998      10.13269994      -6.10881941     -10.15727408       2.15596515
Hf       3.87015996       8.03040001       6.89206003       1.25817025      -2.07220585       2.25421210
Hf       1.91813999       5.47303000       8.54358003      -2.17682770      -4.67753921      -2.43920190
Hf       4.77917995       4.87513998       3.75329001      -1.01654667       0.25788539       3.44268492
Hf       7.16243002       0.40510100       7.65410003      -0.93868894       3.65535662     -12.16145874
Hf       8.94179995       7.40682996       3.19944997      -2.19167425       0.76191554       4.36422640
Hf       5.43000997      10.47679997       9.43223998      -0.96239789      -1.47426698      -1.03103625
O        5.22278002      11.34600006       7.28461996       0.96816413      -2.34860869       3.27826491
O        2.35606998       0.65436700       8.51528002       1.50893469      -1.41297222       1.21326530
O       10.51010004       8.35112006       3.28270004       3.55512921       2.35979600      -2.31622832
O       12.08462118      10.28550005       0.33681000      -0.83372191      -0.93532702       2.92025496
O        3.80462004       1.13914996       1.65899997       2.08627416      -0.76148720       1.29672841
O        8.39318006       1.25743996       8.93558000      -1.16117930       3.25848348       0.88563976
O        1.96850999       2.77333995       9.16730002       1.24931100       2.10310373       0.55237366
O        5.74906994       0.85112297       5.87411006      -0.04311656       1.56938629      -0.23107012
O        9.56187996       4.09662006       3.34205005       3.69848913       1.36813622      -3.88965881
O        8.81164000       6.15689003       5.27986001      -0.01684239       0.86671003      -1.11363570
O        0.72779595       1.87737004       2.96251004       2.34100758      -0.76988100      -1.30776588
O        0.92839605      11.48910005       2.45385000       0.97615094       1.15261323       1.82140200
O        1.84498002       0.00810207      11.95599655       0.37760262       0.97680467      -3.39287238
O        1.42174000       4.36975997       6.72163003       1.47904865       1.04248753       4.75683021
O        2.66747002       7.83739004      11.10370002       1.46391378       2.07102607      -0.03494274
O        4.27623996       9.49589997       3.42408996       5.34161340       1.68701528       0.51270717
O       11.82433253       2.09755998       7.61411999      -1.10425552       1.08106933       1.21815956
O       10.54740002       0.16822600      10.60460003      -1.38667024      -0.34029800      -0.66953802
O        4.74364001       2.27637999      10.29759995       0.07591124       0.27564959      -0.32184906
O        3.41411003       6.93103005       5.42945001      -1.33975734       2.63321649      -0.39912446
O        4.10749995       6.56994000       3.09613996      -1.69059454       2.09471620      -2.84061707
O        8.06846996       6.20700005       2.16053998      -0.39836665      -1.53016232      -0.88733959
O        0.65570800       4.91162001       9.96300003       2.07414896      11.36479632      -1.62355765
O        8.29628006       8.59158006       5.42480004      -2.87510489      -2.15361467       2.07435685
O        6.11092997       5.29770999      10.30260001      -0.56858910      -0.17121047      -1.81041925
O        6.86663997       0.00618018       3.11574001      -1.31272099      -3.26777820      -1.67238855
O        7.94501003      11.00550000       5.54258004      -5.21199502      -5.61517591       3.91942908
O        3.97983997       4.24877995       1.65571994       1.56088601       0.21488581       0.96465793
O        0.70827506       9.78554996       9.95226995      -0.03115876       1.50461567       1.58212151
O        6.38984003       4.63021996       4.96604001       0.24200113       0.39809132      -0.31510709
O        8.81636998       9.84806996       0.10961203       0.11829743      -1.80067228       1.04224985
O        3.26233999       9.71560995       6.51717996      -0.35824283       1.57307546      -1.46624102
O        5.25232996       2.96907995       3.49625999       0.01159862      -0.82404280       2.34251892
O        3.66735003       6.08352006       8.31806999       1.09630343       2.35702879       0.78173705
O        8.31797004       2.13737998       3.90966004       0.19578580       0.39148735       0.32571423
O       10.47720003       3.73007006       9.51786999      -0.54310076      -0.76548927       0.57637333
O        5.53808997      10.06550006       1.02177002       4.32115218       1.93870073       2.62183340
O        9.86649000      11.43650003       3.11087006      -0.97499919      -1.16906411      -0.14255816
O        4.43257996       8.83294001       9.25908006      -1.21452727      -2.22838354      -0.50450540
O       10.84080002       1.49561996       1.36811003      -1.64761075       0.68468526       0.10289609
O        5.78241003       7.98053003       6.32289003       2.22697856       0.78139698      -0.58907499
O        8.52347000       7.77356005       8.31958002       0.16627032      -3.19804469      -6.92365726
O        3.28992002       1.86408005       6.31339006       4.06481049      -1.47571074      -2.58570223
O        8.88338005       0.82436301       6.60178003      -1.54005756       1.29031033       0.97960185
O        1.06898001       0.61040603       5.71449003       2.81946567       0.10822587      -2.08344103
O        7.04742005      11.49050002       9.02569997       0.44000015      -3.26354164       3.76886648
O        3.46331000      11.50156754       4.32072003       0.51741277       1.56296374      -0.46657788
O        7.01538996       9.22050001       9.67349997       0.14268397      -0.99514601       1.87689318
O        0.79275402       2.79998998      12.08366784       0.48049426      -0.87529595      -1.94469310
O        7.17351006       2.78198994       1.45338996       0.60340022       0.43008645      -0.43638850
O        2.96013994       5.36114004      11.25659997       2.02116468       0.98741793       0.10847388
O        5.63506002       3.28654003       7.60141003       0.11913078      -0.22311018      -1.46396698
O        3.99839997       4.25856994       5.46281003      -1.14279478       1.19254139      -2.83477974
O        9.78794997       3.65660001      12.11687392      -0.50802068      -0.74226121       3.81250617
O        1.31544994       8.69217997       2.96762003       0.40852738       0.98613723      -0.00096503
O        8.07508997      12.03412362      12.09032919      -2.19012043       1.53442808       1.29978923
O        9.78726001       9.84390006       9.58502999      -1.26890606      -0.90743443      -0.42172657
O        3.32298006      10.33200002       0.65299401      -0.39897086      -0.09505649       3.58418785
O        9.30743005       3.96185002       6.46444995      -1.25012339      -1.91347713      -0.65398714
O        8.95267996       6.32446998      10.80590006       0.83121680       3.75185480      -0.19005574
O        8.12265004       3.89638999       8.69979004      -0.12792267      -0.46472883       1.93091163
O        7.64511004       9.00307999       3.14985006      -2.21706706       1.68281156      -0.24345032
O        4.93136002       6.79865006       0.02259614       2.09868729       0.90366063       0.31904282
O        4.54729006      11.76610464      10.57239995      -2.55600227      -0.78398782      -0.42128288
96
Lattice="12.16541288 0.0 0.0 0.0 12.16541288 0.0 0.0 0.0 12.16541288" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2679.57143719 stress="0.04972258237685551 0.005417818140215869 0.0011867550214598663 0.005417818140215869 0.03381784560240664 -0.007873838624421401 0.0011867550214598663 -0.007873838624421401 0.04798586149734935" free_energy=-2679.58403902 pbc="T T T" config_type=melt 
Hf       4.73742005       3.20630004       6.00070998       3.90471649       0.48997521       1.53847268
Hf       3.05635999       1.01981002      10.26889995       0.80427156       0.20260841      -0.92070259
Hf       2.06375001       9.90844996      11.36889999      -1.62037112      -0.13368105      -0.87253139
Hf       7.94087995      10.69509998       1.39200000      -9.46394668       0.64463086      -3.20405905
Hf       8.61983006       0.18926803      10.43220006       1.67278524      -2.46098455       0.45063766
Hf       1.45962996       1.61746001       7.41233996      -1.80851101       4.19418425      -3.06965838
Hf       2.92972996       8.12762999       4.49599001      -1.06161088      -0.93462366      -4.77356281
Hf       8.77719004       4.11492998       4.69722005      -2.71058277       1.37938157       0.87946390
Hf       4.14492004       2.27776006       1.64212003       1.70975686       4.67529180       2.93139113
Hf       8.10639003       8.50336995      10.70539995       6.21911159       2.48255788      -0.92907137
Hf       5.70861999       3.75129995       9.72836000       4.51175830       2.75566701      -0.71691559
Hf      11.50209995      10.95850003      10.74069997      -1.77047659       0.42234324      -4.66770158
Hf       4.80730998       7.30174006      10.51890004      -1.84369980      -2.43273875      -0.44424932
Hf       9.95722000       2.77251000       8.30276996      -1.21628118       0.63243818      -1.59342343
Hf       6.68448002       9.30000997       4.50907002      -1.09739395      -3.23750749       0.95727464
Hf       9.30848002       4.99915002      11.12220002      -3.93483597       1.38789576      -2.68530880
Hf      11.97805494       9.46982004       2.17243994      -0.73728129      -1.27860786       1.96997236
Hf       4.58413998      11.82000883       6.08719998       1.95624192      -2.07580295       0.79016967
Hf       0.48188697       1.26269005       0.75726301      -3.23028971       2.05280456      -1.98175635
Hf       8.93649004       2.25226999       1.66096000      -3.60809019       1.08665106      -4.56211747
Hf       7.98753005       7.01978995       6.26333995      -0.97723002       1.21179868       4.43800550
Hf       1.82320001       0.54593701       3.67133000      -1.67016503      -0.44574520       2.91379753
Hf       3.66040996       6.40315996       0.94199006      -2.16028932      -1.09610361      -3.51037950
Hf       7.99354001      12.10749554       4.05101996       3.29712990      -2.13992733       5.46510032
Hf       4.31511003      10.88740000       1.94062995       2.03884589      -2.34029073       0.87033786
Hf       0.53481296       3.74034999       9.88595003      -2.26700831      -0.48040980      -0.59205887
Hf       4.27520005       8.32422002       7.30946996       0.53028343      -6.08263031       1.31706080
Hf       2.25316999       5.31088995       8.01431002      -1.09557293       0.53079487       1.72444632
Hf       4.60836996       4.89244999       3.47730006       1.61025173       0.18206084       2.48789555
Hf       7.33580005       0.08236544       7.13616003       3.72958355       1.17379967       0.56481529
Hf       8.85116001       6.98176001       2.90446994       1.56097879       3.19144365      -1.56946202
Hf       5.27160004      10.44360002       9.86597004       9.89874081       3.60181693      -1.74525601
O        5.56859001      11.70795090       7.81042001      -2.58352015       0.75386498       1.81136120
O        2.12502002       0.24319500       8.57199006       0.99307713       1.28587889       1.70472717
O       10.88160002       7.96582999       2.92631002       0.27536431       2.64852608      -2.71507064
O       11.83407083       9.88291999      12.14317852       2.17653632      -2.18513349       7.65848413
O        4.75233995       1.19324002       0.38906000      -1.20124222      -2.42545324      -1.75582178
O        8.62575997       1.11556994       8.69596000      -0.15446549       2.29357092      -2.12689430
O        2.34929999       3.29503006       9.31803997      -0.42820944      -1.22511682      -0.49336376
O        6.48339001       1.56817999       5.94952996      -1.96795023      -2.26469692       0.60242224
O        9.39523000       3.18005000       3.22994997       1.21024540       0.35361598       1.85728954
O        9.17072996       6.43077995       4.73515996      -0.35792259      -2.65378639       1.96271789
O        2.40382001       1.80124996       2.26826994      -4.16137069      -1.94274217      -0.60109101
O        0.43139503      11.59240004       2.83864995       1.74931956       1.26874096      -0.30987906
O        1.12597003       0.05565129      11.50049995       1.52454579      -0.09843531       0.34616611
O        1.35822005       4.08739004       6.91341996       1.17566738       0.41090855       0.95826398
O        2.38699002       8.15492005      11.70020688       2.17013566      -0.80014840       0.28093216
O        4.64076998       9.33311997       3.16400005      -0.85286034      -0.25204088       2.10016231
O       11.84302190       2.37532995       8.29251999       1.07103699      -0.42218419       0.63550383
O       10.51580005       0.67333395      10.74149996       0.27384569      -1.69369234      -1.31293025
O        4.69934997       2.21355004      10.12050004      -3.25099765      -3.86479689       0.47228221
O        2.67004998       7.46655001       6.32889997       0.49981770       1.73778349      -0.97567391
O        3.49974999       6.68695994       2.97818006      -0.54742855       0.37546637       1.63511329
O        7.95762004       5.55159006       2.41226001      -0.89492386      -1.93513850       0.58658826
O        0.85198900       5.54947997       9.43073999       1.71776002       0.54322101      -2.05434193
O        8.07278003       8.89845001       6.00220000       0.42606630      -0.87253765      -1.83794840
O        5.45070996       5.52275998      10.38339997      -0.65078517       0.74823733      -0.72414448
O        6.81701003      10.85479998       3.33530998       0.11739160       0.08208648      -2.04516091
O        6.51288006      10.88340002       5.81332004      -2.67908795       1.88750332      -1.27028617
O        4.13590997       4.31905004       1.60727002      -0.32657958       0.76488838      -0.18341776
O        0.72427406       9.74682004       9.90067006       0.87587230       1.98446199       0.59675173
O        6.73613996       4.16357995       4.98822001      -0.00259174       0.62823977      -0.81376539
O        8.17151002       9.32947996       0.24784097       0.35928029      -2.35050880      -1.60701915
O        4.01291995      10.06279997       6.87520998      -1.78462088       4.77316316      -3.42990242
O        4.28376998       2.77770999       3.81259003       0.91010218       1.99082788       0.95431754
O        3.84535003       6.79000999       8.67122005      -0.37242110      -0.82531256      -0.93932999
O        7.63123005       1.19939998       2.90446994      -0.09380532       3.36531076      -3.03120016
O       10.38329997       4.33830996       9.46205996       0.58906529      -2.16693152      -0.09802846
O        5.99591997      11.10099996       0.83647700      -3.23109083      -1.01669437       0.44085653
O        9.43306005      11.08170002       2.09612996       7.80961713       2.26612445       5.88743786
O        4.35760004       9.07170994       9.24432000      -3.66158230      -3.34712610      -3.05540371
O       10.76590001       1.54853005       1.08748998       2.60086791      -0.47237056       0.80432087
O        5.77813998       7.97418994       5.91846996      -1.42543773      -0.39429601       0.33319559
O        8.35723001       6.70138995       8.16745006      -0.79011142       0.91977213      -3.41146528
O        3.28021003       2.19235996       6.96275995       2.39685479      -0.85418001      -2.06905372
O        8.85477995      11.74210992       5.95135003      -1.41860379       1.78985423      -0.66949992
O        0.76821298       1.53431002       5.41070996       3.27581314      -2.95122548      -0.73790040
O        7.40413999      10.87110005       9.55642002      -0.95200118       1.47342296       0.43088509
O        3.88030004      11.78449385       3.95483996      -2.29409006       1.49140567       0.60814312
O        6.32010997       8.72681002      10.16880001      -1.74016525      -2.40094563       1.67484093
O        0.34433605       2.60431003      11.43110004       1.64918827      -0.47155715       2.22833190
O        7.49201003       3.47437002       0.91751398       1.75066817      -2.02043598       1.10424282
O        2.84917996       5.72948003      11.50820005       1.94270932       0.30407817       1.73320509
O        5.74205006       3.71276005       7.69127001      -2.07445885      -0.13039790      -0.51548184
O        3.98048003       5.55416000       5.19579006       0.90361308      -3.64015335      -0.27744719
O       10.07510006       4.72649003       0.49383900       1.85389110      -1.65784267       2.49689229
O        1.14646997       8.91124997       3.59436004       2.84753845      -0.76378799       0.51377190
O        8.24293000       0.78372497       0.01059437      -0.67258454      -1.07156185       1.58970623
O        9.85685997      10.02819996      10.31490005      -1.45014734       0.66929067       0.16227821
O        2.68049995      10.05310000       1.25913994       0.73228247       2.44060310      -0.40170807
O        9.49106997       3.19668000       6.28820995       0.15504317       0.38364054       1.93880261
O        8.97306000       6.98667995      11.35420003      -0.26890657      -1.67782171      -0.51698235
O        7.54326000       4.07832997      10.50689995      -0.00271496      -1.50551974      -1.52733570
O        7.33676002       8.29017000       2.91449996       1.21710002       0.39514168       1.46505603
O        5.29362005       7.10229006       0.32464901      -0.90504730       0.88815409      -0.77554926
O        3.69020002      11.09389998      10.41280000      -5.22341118       4.27769742       3.24742002
96
Lattice="12.1697398 0.0 0.0 0.0 12.1697398 0.0 0.0 0.0 12.1697398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.80244606 stress="0.03149538242219743 0.001469474569429443 -0.006040009050417921 0.001469474569429443 0.04499431638442243 -0.00034192401941707327 -0.006040009050417921 -0.00034192401941707327 0.061679480075459106" free_energy=-2684.80244606 pbc="T T T" config_type=melt 
Hf       5.11713000       3.29829996       6.31093998       0.30949236      -4.05522606      -1.70383261
Hf       2.97816996       1.33946996       9.90523003       1.27303112       0.10850039       3.31162041
Hf       2.21286005       9.79779995      11.84144586       0.58859350       2.01887830      -1.06224894
Hf       7.71744999      10.84499998       1.06792996       0.36428730       5.41256478       3.26268267
Hf       9.28657997      12.09499934      10.34500001      -1.75757204       2.41701152      -2.13965556
Hf       1.55651994       2.00589002       7.07327000      -0.71383993       4.55372318       4.03429860
Hf       2.75846003       8.15749001       4.06745003       4.59395949      -2.49871165       4.19202559
Hf       8.43281005       4.03197000       4.61929004       5.24552425      -1.43735226      -1.54094367
Hf       3.57215999       2.78047996       2.12781998       1.89338010      -3.12395476       0.47521585
Hf       8.35931005       8.99375997      10.88359996      -0.55611040      -1.35810857       1.42228166
Hf       6.08353999       3.74820002       9.92017995      -2.19792084       2.88991330      -0.68293558
Hf      11.91024286      10.81060001      10.81680001      -0.19740488       3.60615907       1.17946907
Hf       4.62654004       7.37456002      10.31990004      -0.70652110      -0.37030268       2.56608851
Hf       9.63938998       3.17691995       8.34169995       0.78869945       0.87013129      -1.48412124
Hf       6.33747001       8.74295003       3.98389004       0.94320319       0.32701937       3.95447086
Hf       9.02676004       4.85089005      11.24919999       4.06864452       2.74150931      -0.24180320
Hf      11.94552476       9.29370000       2.48178003       1.32633501      -0.44298629       1.02782618
Hf       4.62188998      11.76382884       5.87538998       2.14554209      -3.59213886       2.65428561
Hf       0.28859005       1.79953005       0.60893800       0.30271751      -1.84486169       1.55101143
Hf       8.80494000       2.15459998       1.53110003      -2.40605457      -1.39692562       1.20425650
Hf       7.83609996       7.09179003       6.20042998      -1.30446531       0.96345785      -1.55488018
Hf       1.59495003       0.06539945       3.87356003      -6.49591548       0.93237451       2.18734847
Hf       3.38528001       6.33227998       0.92972906      -0.53290181      -0.70609250       2.69963134
Hf       7.61294003      12.13793565       4.26410000       0.55806279       0.28983835      -5.63327333
Hf       4.72340995      10.40459997       2.25043997      -6.14824436       3.01361343      -5.79123918
Hf       0.28643904       4.01845003       9.89130006       1.92192684       1.91999051      -5.89567664
Hf       4.19982004       7.78712004       7.21171004      -1.20931445       5.15731529      -1.83416988
Hf       2.69350003       5.14014006       7.40879995      -5.09606057      -0.87000618      -0.01027919
Hf       5.09363997       5.14705004       3.81119997      -0.91670407      -2.08292278      -2.83412336
Hf       7.58305006       0.12321095       7.41931996      -1.98592349       0.95167374      -0.82563454
Hf       9.04297001       7.00113995       3.21582003      -1.55369063      -0.83166251       1.92811552
Hf       5.42505995      10.58469995      10.00920001      -1.61408609       1.76519549      -3.52843871
O        5.50944006      11.29580000       7.83814995       1.15009912       2.45490512       1.09715173
O        2.49502995       0.68730699       8.28178005      -0.21595460      -1.14306640      -2.23503994
O       10.75689994       7.85574995       2.97512996      -1.35419344       0.47686394      -0.75728229
O        0.38208200       9.88372002       0.53980998      -0.47220264      -1.12310826       1.28923600
O        4.38782001       1.58138004       1.01293004      -1.50583546       1.35741512       1.18507736
O        8.76160003       1.46964005       8.89767001      -0.66038378      -3.61863065      -0.41104280
O        2.03544995       2.87203997       9.28063006      -1.83123956       2.20682985      -1.51884329
O        6.80735997       1.60469994       6.34717002      -1.78694239      -0.95345104       1.57909391
O        9.27341998       2.24848003       3.40366994      -0.37778278       3.03986300       1.40580764
O        9.08675004       6.12407995       5.09224994       0.32776474      -2.47717055      -3.14788565
O        0.89718097       1.34890004       2.66356004       1.16830055       1.54863203      -2.46095476
O        0.17988701      10.72379995       3.66761006       1.20181758      -0.17273923      -0.76212695
O        1.09241000       0.38820801      11.75771780      -1.13358388      -1.43625747      -0.82190204
O        1.43585004       4.14284996       6.05541998       3.66348098      -1.50763786       3.23143413
O        2.61435997       8.00412001      11.51999995       1.21047787       0.08067182       0.26895278
O        4.53305003       8.50755002       2.84639006       1.22298708       2.59856010       1.26304428
O       11.55433078       2.71714997       8.01868999       2.47071970      -0.09571185       1.35897495
O       11.23110006      11.91273583       9.41497000      -2.39501779       0.82154145       1.68310897
O        4.56779001       2.63180006      10.07529996       0.38497098      -2.49324523       0.05535812
O        2.71100000       7.24055999       5.95528006       1.04710506       0.51291665       0.47751311
O        3.42615001       6.44307001       3.22871996       0.62094707      -1.05078985       0.48190890
O        7.93569005       4.82276006       2.70158999       1.28823671       0.41131870       2.73451386
O        1.08914997       5.57133000       8.61068005       1.83518651      -2.53143738       0.24896387
O        8.53790001       8.52369999       4.74788999      -2.77639871      -0.55776789      -1.10804918
O        5.35727000       5.55928001      10.36389998       2.02003686      -1.27122342      -0.85282348
O        6.21098005      10.75960004       3.24652003       4.05207349      -1.01921616       1.14930978
O        6.40454000      10.78659995       5.62282005       1.24462055       1.50016071      -1.66512470
O        4.41499005       4.34656995       1.67881001       0.27280617       4.29310998       0.06388622
O        1.09362004      10.02039995      10.00680002       3.07229093      -1.78876100       0.15082542
O        6.81231999       3.84083998       5.37843001      -3.09402686       1.98738692       0.39337911
O        8.36138001       9.07727006       0.84410995      -0.43237614       0.17482112      -1.67545608
O        3.85715996      10.00879999       5.77245004      -1.74741701      -2.01402490      -1.28505185
O        4.77965995       3.15060994       3.82178995      -0.86049943       1.14433975       0.47948247
O        3.73367994       6.51680001       8.51668000       0.74720257       0.69249407       0.66556006
O        7.23462006       1.14796997       2.47230004       0.53129996      -0.63893860      -0.33515403
O       10.52250004       4.41227997       9.74339002      -1.54917243       0.17126313       2.01039281
O        5.80299998      10.74610003       0.58833804       0.86636022      -0.43946964       1.13995177
O        9.00187000      11.42300006       2.96235003      -2.48236920      -1.53588006      -1.23477828
O        4.56663997       9.15554996       8.78189003      -0.11953087      -2.30092703       0.83099373
O       10.57469995       1.63706001       0.79299400       0.51070151      -0.67287944      -0.44609595
O        5.63944002       7.50812998       5.95057999       3.13008694       0.46432935      -1.98804031
O        8.20960996       6.97064003       7.87839005       0.37496518       0.77244141       2.19734569
O        3.93109004       1.32219002       6.08726004      -0.49117032       4.51619274       0.76705305
O        8.60123000       0.01537355       5.78258001       2.80850581      -0.56738061       3.72595799
O        1.12525004       1.03900005       5.70651001      -0.77501816      -3.99714518      -5.49514739
O        7.75083000      11.11169994       9.44343003       0.27151038      -0.91394925       0.82247247
O        3.33525994      12.06454785       3.54950006       5.37058205      -1.63940046       0.04858248
O        5.89823002       8.94972997      11.00470006       2.05453131      -0.60979679      -1.93473623
O        0.75568304       2.99189000      11.36059997      -0.44639212      -0.03496743       2.93238776
O        8.57224995       3.06654004      11.74286378      -1.03313947       1.14036399       1.42255550
O        2.53021997       5.35689006      11.93737079      -1.59105572      -1.84904821      -1.53070612
O        4.58037998       4.10515005       7.99177004       0.43400809      -0.78339904      -0.87307897
O        4.43426996       5.04971999       5.58464005      -0.51310686       0.15431149       0.56801799
O       10.23829999       5.56648998       0.36325602      -2.13211047      -1.66119474      -1.14209147
O        1.08215006       7.97923995       3.58692006      -3.62916466       1.79887749      -3.27652810
O        8.12071001       0.50621603      11.89487783       1.54251070      -3.34611559       0.92140982
O        9.99638004      10.24199996      11.06659998      -2.20808581      -0.34077993      -0.12568448
O        3.01017005      10.63959996       1.28004001      -0.37711486      -1.53908674      -0.12984304
O        9.25641995       3.95833005       6.68077995      -0.79940492      -0.46709322      -2.57172709
O        8.96799006       7.34133006      10.71659997      -0.59280794      -0.70680913       0.00011250
O        7.86876001       3.96900997       9.11772994      -1.48003555       0.38939824       1.45027918
O        6.92995002       7.18219002       3.11811004      -0.10045451       0.40708229       0.04313756
O        4.78841997       7.10752003       0.09383636       2.35802937       0.56994831      -0.96494257
O        3.83780996      11.61287283      10.61199996       0.77910283      -1.71515582      -0.28046844
96
Lattice="12.17537809 0.0 0.0 0.0 12.17537809 0.0 0.0 0.0 12.17537809" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.34912049 stress="0.043060523592930465 0.006784056319941029 -0.0004483311269648506 0.006784056319941029 0.03221287192059369 -0.0025200271665329747 -0.0004483311269648506 -0.0025200271665329747 0.04787588869677757" free_energy=-2681.35117116 pbc="T T T" config_type=melt 
Hf       5.17565996       2.26298006       6.25966005       6.15179067       4.66357557      -3.49767479
Hf       2.65008999       1.88166998      10.15700004       0.77656284      -3.05461425       2.94072974
Hf       2.90630999       9.61654998      12.05506904      -4.37561377       2.29142575      -1.41891549
Hf       7.23635001      11.30590001       1.09158998       3.66327745       2.45526289       1.50652319
Hf       9.16793003      11.65806904       9.78414004       7.65576831       2.65719916       1.83255407
Hf       1.47864999       1.79570999       6.90697998      -0.75605226       2.80428510       3.69250938
Hf       2.55767997       7.57120006       4.19478995       2.68418922       1.92398052       1.32706671
Hf       8.84309996       3.92246997       5.04994005      -0.93032438       0.18787795      -3.95062564
Hf       3.23772999       3.36285002       3.34814996      -2.07116569       3.10021418      -3.34250277
Hf       8.48462006       8.63463995      10.93710001      -0.38186914      -0.39898946       3.62720380
Hf       5.80872995       3.59140999       9.12323994       1.24197263       0.09734397       1.66762014
Hf      11.92098014      10.83139995      11.36299997       0.69558294       1.00580605       3.16729077
Hf       5.04340005       6.87117000      10.57479996      -2.99554195       0.87944030      -1.50401780
Hf       9.58372005       3.42646004       8.52593002       1.06047468      -2.18642188      -0.54047440
Hf       6.20510997       8.85322001       3.85496005       0.24899099       0.22105771      -0.61053749
Hf       9.22967004       5.12798995      11.34659998       2.04721757      -1.62037041       1.32706884
Hf      11.96992906       8.83576003       2.33829999       2.93809336      -1.24732631       4.47314675
Hf       4.07878003      11.51750004       6.41338004       0.16303112      -0.92778925      -0.99076634
Hf       0.16670698       1.60796006       0.43255198      -0.55611772       3.58340764      -0.01240402
Hf       8.60801995       3.02083001       1.38634005       5.91935517      -3.77885504       0.79859057
Hf       7.83452999       6.45222997       6.27818002       1.45749378       3.91665370       0.76767915
Hf       1.07403004       0.25594605       3.81213000      -1.55281123      -1.89780377      -2.55947872
Hf       3.33458999       5.92413999       1.06182994      -3.41599947       0.24766189       1.50521808
Hf       8.10894998       0.26509305       3.74366005       0.64137496       4.11057004       0.37055441
Hf       4.12776998      11.56809994       2.57269002      -2.28339941      -1.80579053      -1.41779602
Hf       0.37798595       3.91951001       9.26707000       3.80018695       1.45232352      -0.99460390
Hf       4.14219001       8.54115995       6.92636001      -0.33080372      -4.86993073       1.37753267
Hf       3.26617995       5.22761997       6.96714996      -3.75019149      -0.27456261       0.10793013
Hf       5.83171000       5.09765000       3.86520003      -3.47333566       0.04368780      -0.39670157
Hf       7.81597995       0.44481697       7.43539005      -0.89608672      -1.96029111      -0.51713802
Hf       8.74148997       6.76844000       2.91087003       0.87059953       2.90226809       1.58460798
Hf       5.81348005      10.22620002       9.50363005      -2.67794783      -1.94036927       1.52966289
O        5.93993000      11.32879994       7.87483000      -0.14726214       1.93565185      -0.97785603
O        1.97012995       0.65597297       8.36851005      -0.14277387       0.04179083      -0.02505158
O       10.57759994       7.69908999       2.53197994      -6.70862629      -3.14380712       0.25744052
O        0.17985602       9.81296001       0.89846498      -0.02823307       2.55356612      -6.51508449
O        3.26221005       1.94565001       2.28356996       1.44819303      -1.09210205       0.65780708
O        8.99657997       1.40855999       8.63764995       0.66639270      -0.37429741       0.32254326
O        2.35546995       3.15384005       9.00576995      -1.63752025       1.45750385      -3.94652426
O        6.73985002       2.37782005       7.68101004      -1.09393147      -2.49514060      -1.02728695
O        9.07720995       2.22684999       3.59329998      -2.23604627       2.36827832       0.44134785
O        9.46718999       5.77727997       4.92152999      -0.43447950      -0.04161598      -0.16227140
O        0.86932601       1.58977004       2.21550996      -0.57613842      -2.38196171       3.32107173
O        0.11735396      10.35129996       3.37334995       1.54824012       4.88498828       2.74888898
O        1.22085000       0.13175695      11.94170811      -2.59591501       0.63597094      -1.46286175
O        2.19486003       3.94195995       6.08946994       0.14020812      -2.81807966      -1.51552865
O        2.77633004       8.01442997       0.80675005       0.83700957      -2.14775141       0.72874918
O        4.17326997       9.68532005       3.21892999       2.98527458       1.02261917      -0.87956829
O       11.69080912       2.38765995       7.99147999       2.38974189       2.82633746       1.35582550
O       10.32620005       0.29828605      11.14589995       3.00442049       0.15623515      -0.36232808
O        4.51970002       2.59271998      10.30489996       1.69333225       0.12454695      -1.55408223
O        2.59412003       7.16497003       6.20712999       1.88976436      -1.83701789       0.71802783
O        3.92178997       6.86602006       3.00053999       0.04528231       0.56466447       1.57860785
O        7.85856004       5.06361994       3.32872998      -2.14055738      -2.58117305      -1.11078231
O        1.51373006       5.16132005       8.21649997      -2.01026480      -0.14206333       1.00534128
O        7.96484002       7.66644001       4.49993001      -0.49043740       0.84673682       0.93520713
O        6.08236000       5.44802999       9.90853004      -1.64385642      -1.63970378      -1.16825268
O        7.11384002      10.83739998       3.37998005      -4.01933849      -4.04732769      -1.98754880
O        5.35525994      11.89142404       5.06740003      -0.13618820       1.07732249       2.31156335
O        4.78572996       4.88950997       2.11341004       1.08673949      -2.25087800       1.40196820
O        1.28853000      10.20629997      10.66600000       2.33579368      -2.45416278      -0.93432570
O        7.04150999       4.70118000       5.96793994       1.01662579      -1.37110583      -2.21703794
O        7.69055005       9.62950994       0.44337601       0.41163556      -1.32286447      -2.50179083
O        3.40547005       9.33783001       5.46195996      -0.76240597       3.23109322      -0.56504477
O        4.98793998       3.18496994       4.18174002       2.13424482      -0.99305299       1.69286080
O        4.12248002       7.88184996       9.24563001       1.59994328      -2.32797701      -0.78909671
O        8.41873994       1.25432998       0.74828595      -3.53483080      -1.61653476       1.07171083
O       10.69480000       4.62846000       9.73225004      -0.10948675      -0.79461794      -0.53197872
O        5.45116003      11.90855407       1.09488001       0.11477751      -0.45344889       1.18866569
O        9.25047995      11.65850005       2.68668005       2.11345657      -1.36801134      -2.21079914
O        3.87815001       9.95445995       8.13508005       1.45604433       3.49926660      -1.05792931
O       10.64070005       2.52803999       0.84274704      -1.23960739      -1.96981786       0.67435080
O        5.90488000       8.22363997       5.94520997      -0.03978353      -0.08686892      -0.94018591
O        8.23415000       6.93469004       8.04448002      -0.09578990      -0.56820707      -1.50065015
O        3.71125005       1.54068001       6.83643998      -4.48348484      -4.70118814       0.37661212
O        8.34656003       0.34171501       5.61846994       0.29756714       0.48768504       2.30734770
O        0.43532602       1.04448003       5.48908999       1.07195331      -0.82228819      -1.43768056
O        8.78408005      10.98590002       8.05095001      -0.00676959       0.09911566      -2.00698840
O        3.02587001      12.15403928       4.33499004      -2.52999998       0.14335513       0.04652183
O        6.63826001       8.09839003      10.30209999       0.84137711       3.01293637      -0.18078568
O        1.50406001       2.98501005      11.36100004      -2.46412738      -1.72146848      -0.69816611
O        7.75677997       4.16112004       0.16770098       0.36643023       1.48723589      -1.01020311
O        1.94656000       4.94881002       2.04779997       2.78273206      -0.70392549       0.33426229
O        4.76963996       3.76322004       7.33718004      -0.41408227       1.07102397       3.67223568
O        4.60313996       5.19032995       5.56381004       0.78061391       2.73230258      -3.22387700
O       10.65759996       4.60370003       0.36085897      -4.06689346       3.25202344      -1.80517006
O        0.84440204       7.59243002       3.62621002      -0.27107048       0.34785082      -1.23733028
O        7.47267994      11.32269996      10.11040000      -7.95610510      -2.13921892       2.97223968
O       10.01619995      10.05660004      11.00810000      -1.77692082      -2.39656346      -2.48973162
O        2.77310003      11.09339997       1.09054995       2.63423856       0.35538998       3.51005545
O        9.58960003       4.06842998       6.68120999       0.79375817      -0.99874123       3.34646927
O        8.92505997       7.03127999      11.90723706      -0.12657784       0.94391631      -1.22336140
O        8.09394005       3.81693002       9.54810999      -1.84856119       0.59721835       0.67652895
O        6.84550004       7.64228004       2.42107004      -0.00973373       0.11420982       0.56844054
O        2.88361996       5.87841999      11.23709999       4.34956235       0.50312435       1.62224270
O        4.48671997       9.98204996      11.07189995       3.37374500       0.84809599      -2.43762547
96
Lattice="12.17919661 0.0 0.0 0.0 12.17919661 0.0 0.0 0.0 12.17919661" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2674.17574177 stress="0.013565744567629132 0.005093457452852629 -0.015784411906705063 0.005093457452852629 0.035718459573717436 0.002657319189861942 -0.015784411906705063 0.002657319189861942 0.029019243538071733" free_energy=-2674.17574181 pbc="T T T" config_type=melt 
Hf       5.14924996       2.19857006       5.94948006      -3.01813705       1.43323527       3.27271488
Hf       2.30844005       1.77739006      10.67049997       0.81020071      -0.17364546      -0.80058891
Hf       2.73962003       9.36226000       0.15215799       1.18334133       2.95119296      -0.27083993
Hf       7.18749003      11.62189996       1.16945998      -1.81395761      -0.38428483       1.36148881
Hf       9.30415000      11.27139997       9.62659996       1.49613971       0.56958073       0.76475788
Hf       1.15920997       1.49147002       7.22311004       0.88560586       2.44176612      -2.50230813
Hf       2.58665005       7.41314997       4.60030995      -1.70564389       6.13236182      -3.28824647
Hf       9.06987000       3.73874006       4.88250997      -0.17713848       3.57399789       2.13859732
Hf       3.19776000       3.64320997       3.64940005      -3.74558517      -2.22514093      -4.35245709
Hf       8.25314002       8.80207005      11.06539995       1.05768510      -0.64694682      -0.79722504
Hf       6.36435002       3.25110999       9.04857005       1.85230788       2.13960838      -1.37706855
Hf      12.03170666      10.39030001      11.38369996      -0.79818085       3.20429024       2.43906864
Hf       5.39747003       6.67690998      10.05530001       1.69721736      -0.35669612       1.76087906
Hf       9.90470996       2.58655006       8.72596006       4.18394012      -0.17041059      -0.98405406
Hf       6.58562995       9.57568994       3.98515005      -3.03232103      -0.83160838       0.93856080
Hf       9.63720999       5.18990997      11.17250003      -0.82892538      -1.83852846       0.84793835
Hf      11.88510762       8.87170997       2.81384005       5.04652001       5.88343935       1.76172535
Hf       4.07548997      11.38499997       5.99847002      -1.29806071      -0.84121912       3.66563578
Hf      11.81863356       1.81615997       0.25334897      10.48007168      -6.63027060       2.71262688
Hf       8.78659005       3.10253001       1.35470994      -0.27284525      -0.98456270       1.23403736
Hf       7.87696994       6.89411000       6.01013002      -0.85890102      -3.46745259      -4.81285954
Hf       0.60212401       0.10743001       3.85235004      -1.94844334       2.32013519       1.89197844
Hf       3.23327003       6.11299004       1.88963000       1.83519390       1.26416071      -5.65762457
Hf       8.75288997       1.05911999       3.36215004       0.35689005      -2.51912505      -0.20354248
Hf       3.72589003       0.02779695       3.27266997      -3.34090692      -3.58773061      -6.74108955
Hf       0.74833101       4.36367997       8.99576994      -2.04646854      -5.93139232       3.89771631
Hf       4.02686002       8.44189004       7.05038005       1.99418123       0.31153455       2.11139374
Hf       2.60009004       4.69782999       6.39314006       4.22401105      10.11107250       8.10877276
Hf       6.00532996       4.99792004       3.38797006       5.98513055       0.53970010       2.83229140
Hf       8.01423996       0.47656405       7.05369998      -2.20812293      -1.16243112       2.38777986
Hf       8.92297001       6.85026002       2.88740995      -1.34309039      -2.29071740       2.06565374
Hf       5.58814997      10.02789998       9.66638002      -2.90809109       0.47078598       0.72315952
O        5.92844001       0.24571200       6.69253004       0.57722207      -1.91059625      -2.52253302
O        1.27131996      12.08175244       7.80269999      -0.06879336      -3.75311722       2.78392434
O       10.53820004       7.76753998       3.19797995      -4.74102027      -2.19983580      -0.53334576
O       12.00454559       9.42726000       0.94741203      -0.14091171      -0.14969545      -0.73378871
O        2.45137998       1.94223999       3.08203997       0.94094845      -1.08516100       0.40239155
O        8.85127997       0.94013898       9.01391001      -0.76499145      -0.45364922      -1.25549545
O        2.11638996       2.68496004       8.92723005      -2.46322092       1.42582405       0.58428233
O        6.72165001       2.31760003       7.09212997       1.60358024       2.10792741       3.68622201
O       10.09029997       2.93634998       3.42587002      -1.42936871      -2.41562892       0.41137818
O        9.52733001       5.85724006       4.82803997      -2.10023654      -0.87525352      -0.66162316
O       12.00236064       0.84459696       2.18883998      -0.13193732       1.68280412      -2.17010354
O       12.08647724      10.55050005       4.08734995      -1.55259442      -2.47998217      -2.34656212
O        1.14451004       0.10824395      11.69359998      -0.59086711       3.40829814      -1.48320164
O        1.48595004       3.88564005       5.44822001      -4.85075461      -6.62045120      -5.43927596
O        2.66416004       7.51848004       0.56092496      -1.57008625      -0.83710324       0.68496308
O        4.33673995      10.24009995       3.83724004       2.74609797       3.12517814       1.46131203
O       11.85741663       2.64070997       8.21679998       1.14055547       1.53853131       0.39430441
O       10.80660006      11.95618858      10.94039998      -0.05131900       2.92016583      -0.86154455
O        4.16563003       1.76857999      10.05940001       0.80563958       0.64289901       1.48149824
O        2.75847002       6.86027996       6.43428004       1.85519244       0.90391213       1.47567976
O        3.59573997       7.65869000       2.89299996       0.97173474       1.45261987       3.19531080
O        8.14680005       4.07099999       3.05359996      -3.88039658       0.43315158       0.49823287
O        2.12624999       5.35915001       8.42898996      -0.02935593       0.54717829      -2.08210163
O        7.93096994       8.33105996       4.42673995       1.88667288       0.17967874       0.94179935
O        6.40298998       5.17132999       9.32752006      -0.85883523      -3.97938372      -0.83518753
O        7.90296997      10.99090004       3.43127003      -1.96289248       1.40782007      -1.52760319
O        4.48835999       1.24882997       4.39422004       2.10615744      -2.70656574       1.91413279
O        4.74116004       4.46932999       2.19706995      -1.78926800       1.39319497      -1.79339486
O        1.50993003       9.85919996      10.82220002       1.56460390      -2.01303438      -0.34195164
O        6.90988997       4.77584006       5.39440002       2.14389869       1.64037656      -0.40378645
O        7.82638000       9.69713005       0.43922202      -0.67637467       0.63373426       2.79439245
O        2.91257997       9.78784996       6.49596999      -0.88406650       0.70369837      -1.69713273
O        5.09624001       3.36225003       4.18372004       0.06546487       0.83505402       2.14252607
O        4.54139004       7.79635000       8.88037997      -2.65298363       2.19014324      -3.82593661
O        7.15236998       1.39858002       1.88660006       1.31006113       1.12366441       1.04830334
O       10.91719995       4.68483004       9.75257000       0.38887006       0.04823241       0.43070099
O        5.28473001      11.55298665       1.28172002       3.39046571       0.13839536       1.00346246
O        9.39817998       0.63121402       1.70121003      -0.11042021      -0.52374536       0.56504743
O        4.65949999      10.51860006       7.99888005       0.61082206      -0.82236891      -0.27937733
O       10.23549999       2.39804995       0.07521409      -5.12268704       2.94192825       0.01165002
O        5.53312996       9.10518005       5.80255997       0.92546418      -0.87525830      -0.37110396
O        8.06721996       6.88256996       7.70385996       0.53946866       0.74294536       2.41233119
O        3.43895997       1.35434006       6.99121997       1.58494488      -0.32498736      -3.22832209
O        8.93212999       0.89137506       5.56341999       0.10637722       0.59962434      -4.27773791
O        0.02929925       0.96290105       5.66951005       0.83611945      -0.00384572      -2.55102694
O        9.02113994      10.75020002       7.81459005      -1.15656887       1.86611563      -0.91124408
O        2.30202003      11.67758860       4.56334998       3.75352945       0.61320379       0.58964638
O        6.49782999       8.44350001      10.12779996       3.55945843      -2.47174574       0.77841049
O        1.08382001       3.35590004      11.59920001      -0.64272983      -3.09593975      -1.44918831
O        8.49853001       3.68362006      11.84449999      -2.47481503       2.45009165      -1.99461439
O        2.40816003       4.47240000       1.97462995      -2.35125134      -2.01981240       1.01517293
O        4.29544005       4.23740996       6.88371006       3.59700666      -3.74246594      -0.75412304
O        2.63284002       5.69583002       4.13027005       1.50887960      -5.28845633      -0.06243078
O        9.04138006       5.64296999       1.32245005       1.71380626       0.58416552      -0.27809681
O        0.82321504       7.77119995       3.93500002       0.88419579      -0.13607727      -0.25120765
O        7.52750994      10.70079998      10.30550004      -0.64625958       0.61391929      -0.29186959
O       10.06990006       9.83745997      10.87419996      -1.83794605      -3.93105327      -1.44294247
O        2.46718005      10.84680005       1.51340000       0.92252442      -1.34764967       0.04762083
O        9.48347004       2.98825005       6.97823000      -0.66372492       0.67102381      -3.37572950
O        8.76171002       6.71998000      10.79460002      -0.81499992       2.73363538       0.16223061
O        8.39333000       3.43088005       9.21222995      -6.55229765       2.60261571       2.43588685
O        6.47851001       6.95473999       3.20419999       0.93482501      -1.14516932      -0.72340710
O        4.50504001       6.23285002      11.54287463      -0.15125690      -0.85224453       1.53834635
O        4.44209999       9.42500003      11.06710004      -1.00297254       1.85382801       0.73695779
96
Lattice="12.18233738 0.0 0.0 0.0 12.18233738 0.0 0.0 0.0 12.18233738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2674.25889668 stress="0.037556783764548116 -0.0027888922244845185 -0.00440727167549991 -0.0027888922244845185 0.023087656011064422 0.0038908731091627726 -0.00440727167549991 0.0038908731091627726 0.04199448294059142" free_energy=-2674.25889669 pbc="T T T" config_type=melt 
Hf       4.98654000       2.29714003       5.76365995      -2.92888339       0.37852243       2.54204890
Hf       2.45822001       1.26291002      10.62500000      -0.94841336       3.27082948      -1.87858246
Hf       2.54356996       9.40943005       0.60021901      -3.64515149      -4.62369919      -3.90654664
Hf       7.13315994      11.81687043       1.42696006       5.54285756       0.10682169       0.95633874
Hf       9.35069998      11.53510003       9.15523998      -1.68721168      -2.33470441       2.47528958
Hf       0.96771201       1.10276004       7.40785996      -6.14107275       3.52853434      -0.42399703
Hf       2.67567997       7.72821998       4.70239003      -6.62372188       1.71764441       6.78780532
Hf       9.05267006       3.99851004       5.04921995       2.16072854      -4.57532873       1.65634109
Hf       2.49853003       3.13032005       2.95810006      -0.23363570      -3.46907541       2.71665362
Hf       8.28273001       8.93928003      11.31720004      -1.60876348       2.21218547      -1.37256767
Hf       6.88710999       3.04270005       9.22699004      -1.82262403       2.25524943      -2.28315424
Hf      12.10732452      10.36229995      11.45299997      -0.31514320       2.61322334       0.25242788
Hf       5.66193000       6.47034004       9.81719006      -2.40364373       1.82805664       6.99004982
Hf       9.99349004       2.40543005       8.41862995      -1.71045908       8.07909401      -3.41266749
Hf       6.80492002       9.59277995       4.36033996      -1.30225446       4.13830729      -5.03454096
Hf       9.58501006       5.13153004      11.60620005       1.39256218       4.47592187      -5.10161620
Hf      11.65714341       9.53371998       2.92210003       3.53344734      -1.78383805      -3.06031462
Hf       4.14827994      11.42659999       5.91231005      -1.79437478       0.98108945       1.44370965
Hf      11.73068234       1.39474996       0.26234201       0.79949483      -1.58952767       3.31329193
Hf       8.70563997       3.62162994       1.34609005      -1.64321988      -3.36283265       1.58498266
Hf       7.63501998       7.20497994       5.62867003       1.76598903      -4.61615409       4.65614958
Hf       0.26807501       0.00984564       3.96252001      -0.02873365       3.15609769       0.96090501
Hf       3.34698000       6.41455005       1.80264994       1.48210540      -2.08492821      -0.54068671
Hf       9.34765001       0.75315096       3.06032997      -0.18903579      -1.51578713      -0.34918318
Hf       3.60104996      11.99963935       2.49358997       0.78976440       0.68882139       3.94478690
Hf       0.45784403       4.10312002       9.44930004      -0.34680926       1.58573711      -5.48600321
Hf       4.46416003       8.41762004       7.23699001       1.21087971       2.99632057      -3.49613197
Hf       2.76294998       4.81343995       6.59238002      -4.21360020       1.55555633       0.97292409
Hf       6.32337001       5.01137004       3.63779006      -0.43992017       0.39716840      -3.71241425
Hf       7.80182006       0.44049103       6.47483995      -5.08738078       0.38454558       2.77876211
Hf       9.32143995       6.82955003       2.93165001      -2.95044402      -3.96513210       3.05444554
Hf       5.11085003       9.78129005      10.06240004       3.58887345       0.09727409      -3.90642635
O        5.73552996       0.25797196       6.85823005       0.03444899      -0.78419583      -4.32190133
O        0.70477295       0.06058021       8.89242006      -0.49177728      -0.34198074       1.02393611
O       10.58930002       8.05283005       2.63195001      -0.02929817       1.10104553      -1.59631386
O        0.61339202      10.27709997       1.19604995      -1.29435991      -1.45497660       0.75673382
O        3.27365000       1.66679995       1.82186003      -0.86795982       0.09219218       1.23404293
O        7.58019995       1.48105000       8.18505995       4.26664797      -1.23974123       1.44741062
O        1.90474000       2.74426995       9.30535001      -1.05915356      -0.75161717       1.76424861
O        5.90047004       2.66138997       7.36437998       0.78859544       2.06220466      -0.03872804
O        9.94598002       2.37156997       3.57476997       1.62032629       3.02286737       0.58961402
O       10.02940004       5.42977997       4.37446002      -0.49017633       3.44666639      -1.60445586
O        0.43516600       1.03029000       2.29531000      -1.02616461       1.49909512      -0.63957971
O       10.79530006      11.15490000       3.24995000       0.79164933       2.63096808       2.23780935
O        0.69878996       0.00922934      11.31130001      -1.38180520      -1.86823246       1.22511267
O        2.07034999       2.72461996       4.98056006       1.10183510       1.88214706      -3.10283893
O        2.03037998       7.29266999       0.65645500       2.60815394       2.48256090       0.91333891
O        4.79267004      10.12149997       3.94500997       3.26578828       2.46869458       1.94580916
O       11.84537844       2.83296004       7.85419997      -1.73722294      -0.37797500       2.99728057
O       10.32830002       0.98456895       9.51942998      -0.71405430      -4.74765042       2.84671613
O        4.27296994       1.82674003      10.38340000      -1.02750941      -1.43732125       0.79116609
O        3.94947004       6.72939002       6.53069999      -0.32887534      -0.95038447      -0.54744887
O        3.65163005       7.88197996       3.31247999       2.95841948      -2.66968252      -6.25805824
O        7.95949995       4.07675001       3.03832002      -0.82079483       1.25256110       0.91014071
O        0.65888099       5.04398995       7.68622003       3.88644044      -0.61906269       2.58802190
O        8.36229005       8.48285998       4.44991998       2.88665980       0.05003375      -0.66733049
O        6.07388000       4.90633003       9.06144999       1.87961470      -4.59417566      -1.90462514
O        8.35673003      10.83750004       3.57876006      -3.67293606       2.60371698      -0.65196251
O        4.07151002       0.71013695       4.49401005       1.53839392      -0.57065319       0.71553561
O        5.21613003       5.68340003       1.90256996      -1.27463271      -0.81441197       2.98579605
O        1.32310003       9.30859002      11.12210003       0.79732454      -0.54265013      -1.66900705
O        7.49146003       4.91032998       5.43670002      -3.35910517       3.01837895      -0.20696510
O        7.40094002      10.08489997       0.69881603       0.74573088      -1.52690297      -1.22317537
O        3.29329999       9.58440996       6.07857995      -0.18468227      -2.22827022       0.06596442
O        5.06811001       3.65330999       4.30949003      -1.20594969      -0.72523697       0.96824532
O        4.20561002       7.80255002       8.94851996       1.17961018       0.11895000       4.09158887
O        7.86681003       1.78740996       2.07999998      -0.15807087      -1.74184530      -1.92944495
O       11.06809999       5.34386002      10.26479995       0.93394403      -2.51157901       0.96061519
O        5.50447999       0.17012403       1.58870995      -4.70300308      -0.24803866       0.60230882
O       10.00270001       0.47349895       1.21008997       0.16432871      -0.82366463      -0.30637073
O        4.81680995      10.56410001       8.14022005      -0.34924263      -3.54388148       1.52719292
O       10.37980000       2.80112004       0.09328235      -2.16194434       3.75278413       0.44677151
O        6.08261998       8.37412994       5.56422997      -2.38569113      -0.71044481       3.89161558
O        8.37788003       7.53473998       7.30060995      -1.30319312      -0.04884084      -1.45064722
O        2.45357002       0.30016305       7.18542997       9.67760899      -4.38449394      -3.90106787
O        8.15783997       1.56358997       5.12293004       0.40257470       1.54364793      -2.10032616
O       11.82333535       0.46213100       5.81696998       1.48347716       0.22123663      -0.31580839
O        9.01227001      11.42520000       7.28521001       2.12071256      -1.39652103       1.08445322
O        2.00947996      11.51829998       3.76135002       0.48297313      -0.34346450       0.16837117
O        6.62631002       8.23490995      10.43870002      -1.27853417      -0.13708159       0.06910991
O        1.20859995       2.18324005      12.04247440       1.61620806       1.97110343      -1.19781271
O        7.67549994       4.75215000      12.11713909       2.69220998      -3.18789451       1.53260825
O        2.18361003       4.82310006       2.21958995       1.08836888       1.27554954      -0.01776866
O        3.45181998       3.24913001       7.24561997       2.10949012      -1.38325789      -2.15444285
O        2.01814002       5.96756998       5.22324001       0.05419065       0.52612926      -2.84949190
O        9.73331004       5.70866998       1.46933997      -0.01426128      -2.91502202      -2.01043877
O        0.72991997       8.48445002       3.79042001       2.91596033      -0.01968336       2.10918384
O        7.31923004      10.49550005       9.98198005       1.68069140       1.18487835       0.22928680
O       10.19490002      10.18379996      10.63259995      -1.52900815       0.12476772      -0.83359459
O        3.29539000      10.08830006       2.06671002       1.25724235       2.67962010       0.91130447
O        9.26572001       3.73499999       7.13747005       0.15410856      -1.39447565      -3.22179899
O        8.98838995       7.20005998      11.43050004       0.68798510      -0.93194798       0.48646093
O        8.76859001       3.80959001       9.61796998      -0.74574160      -2.67938010       0.72091511
O        7.06026997       6.79745005       3.37193004       1.84731973       0.48439458       0.45308534
O        5.10611001       5.81044000      11.60952643      -0.14767780       2.25472223      -4.29041605
O        3.91495005      10.07790000      11.44750001      -0.17841356       0.36972884       0.59794598
96
Lattice="12.1865174 0.0 0.0 0.0 12.1865174 0.0 0.0 0.0 12.1865174" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.48804732 stress="0.02759497093892434 0.001498680082350132 0.005081513357706337 0.001498680082350132 0.05858321618944448 0.007683988874992328 0.005081513357706337 0.007683988874992328 0.041975585436029854" free_energy=-2682.48820632 pbc="T T T" config_type=melt 
Hf       4.17648001       2.12639995       5.75134999      -1.31391052       2.23909274       2.24602732
Hf       1.92077002       0.80499198      10.92890000       1.83756602      -0.21130395      -0.54299500
Hf       2.38077997       9.21060994       0.12294697      -2.06726509      -1.30679570       2.05269849
Hf       7.29457999      11.69984444       1.68017002      -2.44629412       0.15736901      -1.62884955
Hf       8.71530003      11.85052244       9.24440998       3.18060847       1.69475155      -4.43842381
Hf       1.16648004       0.79795500       7.92621999       2.01656392       4.57237389      -1.29069411
Hf       2.06943005       8.12470996       4.84245003      -3.60250127      -3.59657482       1.16761320
Hf       9.15140004       3.63771005       4.67503994      -0.06583165       0.76686452       2.70264787
Hf       1.97742002       3.06510996       2.08429005       1.44206521       0.63969362       4.18851505
Hf       8.47302000       9.12920998      11.18500003      -0.35898678      -2.40466794      -1.12022540
Hf       6.53874001       3.11627006       8.68777995      -3.34914216       1.52643893      -1.91634514
Hf      11.80674445      10.46460003      11.01239995       8.65686164      -2.32586694      -0.05129139
Hf       5.79540998       6.33554994      10.49480004       2.33417604       1.43985978      -5.43822161
Hf       9.67903006       2.79250000       8.46629999       3.74171921       4.65465010      -3.05143026
Hf       7.63271003       9.29137000       3.81505995       1.07659320      -1.26591589       2.69472163
Hf       9.60236005       5.45818004      10.80529996       0.24985345      -2.26793942      -2.05542675
Hf      11.82557043       9.97838004       2.72183002       1.14400389      -0.45048655       0.81380601
Hf       4.23018002      11.16899999       6.10166996      -2.56902322       0.58119398       1.32634963
Hf      11.81799541       1.37645995       0.65581098      -2.74020667       1.22620805      -0.89795473
Hf       8.93505000       3.28955003       1.63004005       1.08184656      -0.55085561       0.89634994
Hf       8.09730005       7.17238006       6.12982995      -2.01745061      -0.72765644       0.62761972
Hf       0.26025295       1.29202006       4.17354001       0.53683071      -1.44219918      -0.04903650
Hf       3.84343004       5.76594005       1.13443998      -5.11608003       0.30276222       4.35625907
Hf       9.81287994       0.29726499       3.07534005       0.11353754       3.37155251       4.18041485
Hf       3.99556994      12.08632936       2.44438994      -2.70012568      -1.50548820      -3.60996474
Hf       0.70722004       3.64872996       9.77335005       1.16511531       0.38304245      -1.89988085
Hf       5.17461001       8.41176996       7.13640997      -3.31164061      -3.49926019       0.07892215
Hf       2.42393999       5.46955006       6.51985006       1.03666023       2.66421775      -0.75825634
Hf       5.92754997       5.12730000       3.98414995      -0.02719308      -4.67088256       1.55124594
Hf       7.51167001       0.65209202       6.18861003      -0.79263805       2.14786973       1.15911216
Hf       9.46266003       6.82107006       3.36628000       1.25265054       0.12700679       2.66765334
Hf       5.34904003       9.69594994      10.40210001      -0.74204172      -0.88759522      -1.62495890
O        5.76860001       0.35446594       5.61557001      -2.00906554      -1.46739975       1.06736825
O        0.92475596      11.92922943       9.43846004      -1.87889945      -2.35786267       1.30167412
O       10.08209998       8.42894003       2.70500995       2.13729114       4.26181076      -2.61061765
O        0.29738905       9.99140999       0.66844705      -0.62478061      -3.50655737       3.82517732
O        2.80424001       1.27532002       1.24219999       0.80721792       0.51991628       1.37519933
O        7.86912006       1.71590004       8.12625996      -0.34177788      -3.36053989       0.12050094
O        2.10855999       1.99771995       9.36118997      -0.81753634       0.11901237      -1.26370780
O        4.95524003       2.45543994       7.58306996       3.88773251      -0.45383322       0.63352278
O       10.58159998       2.24752004       3.77398006      -3.64356579       0.86865928       0.07604975
O        9.33240005       6.11369001       5.26806001       1.87445001      -1.84007689      -0.60869642
O        0.33742797       2.23313995       2.23953994      -1.89610718      -0.25106295      -1.28043525
O       10.99350000      11.93082940       4.60908005      -0.04694417       0.39024328      -2.42891586
O        0.28164199      11.96586844      11.94719638       1.44671575       2.27922701      -1.59573739
O        1.35202001       3.90424004       4.00102999       1.84988689      -2.57202126      -2.31841889
O        2.58940998       7.21755998       1.10852998       1.33091873       2.62668917      -1.37647603
O        5.91660002      10.62680001       2.53249005       1.46638449      -1.79808065       3.58670670
O       12.00579939       2.56790005       8.31486996      -0.18959696      -0.82060788      -1.30547002
O       10.05230004       1.22499994       9.32423996      -1.19189335      -6.36802266       2.59019509
O        3.59310996       0.16343802      10.65720001       0.49984086      -1.49200327       0.31106520
O        3.83642999       6.89851001       7.07481004       1.85717885       0.40234558       0.11040372
O        2.94929003       6.53009002       4.45114998       1.41903755      -1.80983628       0.12584152
O        7.59775995       3.49735001       3.23833996       0.36027475       1.64828170       0.16815007
O        1.85842002       5.15641006       9.52540999      -0.92337858      -1.31092943      -1.09536671
O        9.19556995       8.70240999       5.03445995      -3.40280787      -0.44657863       0.64388475
O        5.58816996       4.34138004       9.75211005       1.18714390       2.12156442       0.96193853
O        8.53820995      11.17209999       3.69559004      -2.57441490      -1.03501045      -1.58123909
O        3.73637003       0.53317500       4.50138999      -0.25671579      -1.73097238      -1.94580091
O        5.58416998       5.74677005       2.21797005      -2.17885528       0.40468690      -1.63739287
O        1.12700998       9.06502006      10.52579999      -0.26810596       2.42016627       2.66622853
O        6.90429995       5.22746002       5.56847996       1.57428441       3.01993342       0.91518207
O        8.19739998      10.16189997       0.46194603      -0.31502195       2.03987474       2.15527168
O        3.33052000       9.15796005       5.76277997       4.49496205       4.32136117       1.62673759
O        4.97608994       3.47399004       4.76506004       1.28231831       1.69445950      -2.74338591
O        4.89117002       7.89862995       9.65803001       0.54280958       1.03790761      -0.58870256
O        8.34912005       1.27637001       1.78356994      -1.48432780      -1.79216500       2.06104333
O       10.97650005       4.37767003       9.92430005      -1.62474115       1.83043565       1.02316177
O        5.60282998       0.20125704       1.11416003      -0.07619725       1.49244754       0.24735079
O       10.93800004      12.01912145       1.71078999       0.30022907      -2.78063282      -0.28657294
O        4.80375004      10.21590002       7.96265000       1.84472913      -2.11483589      -0.74318914
O       10.00260001       2.06776001       0.46016302       1.80807421       0.92540251       0.56182742
O        6.44131002       8.51090996       5.34169996      -0.54267246       0.69028475       2.46378083
O        7.29704996       6.75798996       8.25055001       0.00501353       1.97379724      -1.89270725
O        3.07326006      11.96610242       7.31025003      -0.55361750       1.26077579      -1.40645188
O        8.09227006       2.26132005       5.53983994       0.76081083       0.18391439      -3.13785922
O        1.08602002       1.12510998       5.81275005       0.57514349      -0.13769705       3.58960227
O        8.26945995      11.35799995       6.87837996       2.70463876      -2.73553949       4.74455987
O        1.17619001      12.07756238       3.19251001      -0.96437838      -1.08891778       0.06225872
O        6.69471001       8.06997994      11.57140001       0.73369450       1.04037789      -2.58950103
O        0.20611898       2.34750006      11.20319998       1.72023784      -0.33155923       2.17218017
O        9.01600004       4.43640002       0.11657903      -0.80430566       2.12116619      -1.43561576
O        2.02769001       4.47739998       0.90128594       2.72320306       1.44076942      -0.54638578
O        3.08121006       3.61806003       6.54759998      -1.50508004       0.56299046      -0.70005688
O        1.12405000       7.04467998       6.25497001       1.48268932      -0.55593118      -0.51814873
O        9.74222995       5.04743006       2.81227994      -0.12234012      -3.79253947      -1.24417114
O        0.27923601       8.63936000       4.09808000       0.03552972       3.03109805      -3.41924972
O        7.32610006      10.71359995       9.80375005      -1.45459419      -2.07450830       2.49581371
O       10.10360004      10.55160006      10.32459997      -6.32237868       0.12670989      -2.09952882
O        2.97815002      10.43669997       1.68172002       0.31752150       0.88982195       0.46811003
O        9.27231004       3.75054002       6.75897000       1.71123732       0.09936289      -0.81903292
O        9.63076000       7.46381002      11.18930004      -0.81983995      -0.17278636      -0.26760967
O        8.43620003       3.88274996       9.37332006      -2.02251391       2.35013347       2.47340880
O        7.63574996       7.29076001       3.55593998      -1.90207539      -0.21637871      -1.30214377
O        4.70795999       5.78801995      11.76501940      -0.54383366      -0.60846127      -0.81095487
O        4.16590004       9.71995994      11.80388635       0.91484305      -0.55373839      -1.36065404
96
Lattice="12.19095226 0.0 0.0 0.0 12.19095226 0.0 0.0 0.0 12.19095226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.36385465 stress="0.014490299220823585 0.006542565971762806 -0.001563291023900578 0.006542565971762806 0.036656313272549784 -0.0035087974802634194 -0.001563291023900578 -0.0035087974802634194 0.02823929593817726" free_energy=-2685.36385465 pbc="T T T" config_type=melt 
Hf       3.05368006       2.33161995       5.09438000       3.00651575      -3.93851712       1.00328238
Hf       2.66093000       0.30766501      10.97719996      -2.21216023       1.44386721      -1.84546139
Hf       2.71337999       9.11966006      12.12840195      -0.13967771       2.15010343       0.98562686
Hf       7.03058995      11.04849997       1.91076999       1.02753961      -0.41743487       0.99855433
Hf       8.03518001       0.29009602       9.66896998       1.12661916      -0.36114550      -1.46717903
Hf       1.55822996       0.86727495       8.13136004      -5.87230679       1.15251084       0.16488090
Hf       1.67334998       8.41350000       4.96080995       0.47900916      -0.10441139       3.32761530
Hf       8.90804999       3.44772004       5.16347003       7.28629079      -1.62765628       4.34933802
Hf       1.67153999       2.34183000       1.33731004       8.12319617       4.12999226       0.81462951
Hf       9.08080005       8.62218996      11.40950003      -2.91117462       0.20788399       1.30761451
Hf       6.56432004       3.73041006       7.84333002       0.73874163       2.95090680       3.74893544
Hf       0.19092494      10.19410000      10.48399999      -6.74832477       4.62926334      -0.59202138
Hf       5.56183000       6.94539994      10.40610005       3.09400672       2.32052899      -6.80934896
Hf      10.28740004       2.94702995       8.77435999       2.77707574       0.20980332      -0.15595723
Hf       8.02776998       8.93705995       4.16087002       1.56852091      -0.05871197      -0.61479836
Hf       9.28665001       5.43245998      10.40020000       3.32973839       4.66562693      -6.20301015
Hf       0.18957796      10.53780001       2.50283005       0.88560823      -2.70902588      -3.99217616
Hf       3.94401005      11.42359996       6.26124004      -1.85400532      -1.28893407       0.70595825
Hf      11.36969998       1.19895004       0.63353002      -3.13514138      -1.27100789      -1.80446441
Hf       9.06675998       3.98265000       1.41908000       2.92020572      -2.62078763       0.87381870
Hf       8.42315999       6.66906994       6.73743997       0.02086124       3.30350266      -2.60483529
Hf      12.14264915       2.27618001       4.30686996      -2.27529394      -1.48732024       3.18808717
Hf       4.14655004       6.01948005       1.28959002      -1.64565529      -1.95016961      -0.61742357
Hf       9.48413003       0.66803895       3.52447001      -1.06860749      -0.57280199      -0.09497237
Hf       3.41776004      12.04926523       2.62382001       0.37372332      -1.58564248      -2.26516666
Hf       0.96369600       3.84575000      10.13249997      -1.96318538       3.05531926      -3.07102601
Hf       4.79830005       8.13671004       6.44723996       0.39823289      -4.22892548       2.26920885
Hf       2.16678999       5.58581996       6.86806005      -0.73194549       1.72287052       2.21893201
Hf       6.25005996       4.26673003       4.18071994      -4.98290646       2.90491503       1.64992200
Hf       6.99563995       0.62474303       6.75919997       4.95467157       3.08959641       2.66329236
Hf       9.88049995       6.39892003       3.59584998       0.44448872       5.04580732      -0.65240538
Hf       4.97253997       9.84362000       9.22167004       2.70873738      -1.07830650       5.87096576
O        5.83813000      11.57670004       6.10593999      -0.74035423      -0.96431888      -0.89607432
O        1.02757000      11.29629997       8.78828998       0.73015321       0.01880024      -1.76768240
O        9.45843004       8.52401001       2.75328000       0.02483914      -0.63010560       1.74240685
O        0.77017194       9.61021995       0.64990503      -0.76773533       0.91836395      -0.25267737
O        2.99634003       1.04944996       0.55334501      -0.99425666       0.69442956       1.89127767
O        7.12732004       1.91167005       8.61577996       0.02944432      -2.22743331      -0.32748830
O        2.84397995       1.49084996       9.35931004      -0.16948617       0.04105492       4.44532338
O        5.14639002       2.89832002       6.98653002       1.16363478      -0.32214608       0.62761842
O       10.13230004       2.99848003       3.63607001       0.63830779      -1.29843917       0.45641613
O       10.16050003       5.58688996       5.19976005      -0.34937750      -2.15111475       3.65164668
O        0.06362958       1.93914005       2.24067996      -1.84300295      -0.34695315      -0.57582268
O       10.94409994       0.91334602       4.88115000       0.14436260      -0.53869370      -2.65407000
O        0.61171102      12.08766832      10.79310000       0.82303013       2.24869772       4.73357057
O        2.51158998       1.91051996       3.24247000      -0.92591331       1.45089092      -1.06965425
O        2.98391002       7.34807002       0.28206804       0.63560627      -1.83349676       2.81542024
O        6.65472997       9.40547998       2.78492003       0.44400766       0.06210090       1.85159359
O        0.28156906       2.55969999       8.93391005       0.56113214      -1.67224228      -0.91486413
O       10.06479996       1.35198002       9.91942005      -2.73822285      -1.49099531       0.25235840
O        3.79194998      11.12799997      10.65300000       0.97743345      -1.99486119      -0.10281986
O        3.79792002       6.31842000       7.06235994       2.46248929       1.24459863      -0.95838874
O        2.13859000       6.82936999       4.26084997      -0.13076962      -0.99993498      -0.86169516
O        8.08891004       4.28068002       3.71202001       0.23716083       0.68677221      -5.46417350
O        2.14142001       5.04792004       9.26025002      -0.50244158      -0.55696900      -1.98375504
O        8.73543001       8.58410994       6.51698001      -0.95879323      -1.51691644      -1.44846016
O        6.60392003       5.36179000       9.26717997      -2.65847007      -1.27687952      -1.37125069
O        8.64712997      11.16170003       4.04580999      -0.74830782       0.65381693      -1.78556520
O        3.39583998      12.05112521       4.57362994       0.48686577       0.52280249       0.19877074
O        5.53435000       5.55646000       3.07360995      -0.97009142      -0.28289249      -2.21193346
O        1.53571998       9.16775995      10.54869994       5.52691035      -4.55540574      -0.56951390
O        7.54037998       4.62916997       6.10607994      -1.58405006      -1.10798458       1.02861354
O        7.65621999      10.12270003       0.42654301       1.38082822       0.33001567      -1.34686728
O        3.54112004       9.14950997       5.31072003      -1.26756532       1.69515996      -0.32861923
O        4.92080998       2.91661998       4.60135997       0.38489161      -0.21145732      -1.76107131
O        5.66901004       8.18309003       8.34970999       0.17340196      -0.80014772      -0.59131192
O        8.39801005       1.55854998       1.86939000       0.72513011      -0.80384463       2.87322454
O       11.21380001       4.72369995       9.72639997       0.17571844      -1.75832344       1.19409505
O        5.35273005      11.97689828       2.08591996      -0.66842615       0.25196846      -0.23019094
O       10.97960000      11.72742129       1.83140994      -2.23482645       3.94212187      -0.66971204
O        4.22273996       9.92629002       7.59460996      -2.97437668       2.39479111      -4.79978942
O       10.06409995       2.57613998       0.44749304       1.52003377       0.61987953       0.47286591
O        6.05418001       7.30292997       5.29665996      -0.04034594       1.19360534       1.58910083
O        8.77272994       6.33111005       8.49239996       1.33128417       0.40236624       1.13790392
O        3.14404000       0.88135501       7.20549001       3.86202040      -2.45454084      -5.21698218
O        8.34517995       1.47125995       5.58184998      -1.47886475       1.13957554      -1.43152239
O        0.94247496       1.75010994       5.84359996       1.47684306      -0.33635991      -0.58147188
O        8.55231996      12.02808931       7.98333006      -1.83047284       0.38730442      -1.41811795
O        1.45707005      11.79564430       2.76726997      -1.19734873       3.64413056       0.03814631
O        7.08714999       7.92872995      10.99429997       2.50663024      -0.27799992       0.41946449
O        0.85056298       2.96294999      11.87701622      -0.50291709      -2.14112172       2.41169958
O        8.58598003       4.75376004      11.90081430      -2.17014707      -2.22241051       7.37865836
O        2.96740006       4.54399995       1.44023995       0.16527176      -0.62913163      -0.38624325
O        2.37013995       3.78347995       5.82432997      -1.51953540       4.93818801       1.00631101
O        1.39848996       7.41481999       6.84600004      -0.32666619      -0.12741452      -2.25132422
O       10.78450002       5.33179002       2.40014005      -2.13703301      -3.65442996      -4.26668917
O        0.39088204       9.86402997       4.19728001       0.49729900      -2.83886707       2.22447049
O        6.71388998      10.64800000       9.56527996       1.40363613       3.77827178       0.22855831
O       10.27589995       9.99933003      10.94859999       1.03227728       0.30533356      -1.04468389
O        2.88889995      10.30859999       1.82708996       2.50636126      -0.94623468      -1.66593654
O       10.65690000       2.88863005       6.84790999      -2.74540073       1.10321489      -0.85649086
O       10.21809996       7.08346004      11.16890000      -1.48707867       1.38938077       0.55759376
O        8.74641004       3.96852995       9.40885005      -0.80643518      -3.98562011      -2.80756499
O        8.30860003       7.06337995       4.42164997      -2.28539481      -1.36368261       0.38281710
O        4.96991001       5.85397995      11.66182324      -1.69591693      -3.41880706       6.25821450
O        4.21076003       8.47862004      10.43250005      -0.30037864      -0.00115902       1.65192226
96
Lattice="12.1947877 0.0 0.0 0.0 12.1947877 0.0 0.0 0.0 12.1947877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2673.53264583 stress="0.026351474813631235 -0.0031352295151403572 -0.009188064261385583 -0.0031352295151403572 0.04772016759414694 -0.013127070777938543 -0.009188064261385583 -0.013127070777938543 0.0609753352730985" free_energy=-2673.53264583 pbc="T T T" config_type=melt 
Hf       2.64811998       3.26800994       5.42183005       3.76805751      -5.33243575      -1.63498027
Hf       2.49285997       1.10513995      10.92210002       5.91012533       1.93047955       2.83729235
Hf       2.21968001       8.92918001      11.78359165       1.55903382      -1.97789770       1.97366409
Hf       6.93675999      10.77329995       1.59940994      -0.08110957      -3.70052385       0.65485231
Hf       8.12729004       0.33559105      10.19369999       0.86354323       1.62856707      -1.94310912
Hf       1.36524002       0.92279105       7.63472001       0.80590969       1.53877644      -1.51170403
Hf       2.05914002       7.70331995       4.42869995       1.89449495       3.54542600      -3.59278057
Hf       9.68749996       2.69904005       5.74123995      -1.03129031       0.15396410      -1.81443536
Hf       2.77027004       2.85278998       1.34854999      -1.99315578       3.10039312       0.61466204
Hf       9.06786999       8.99759997      11.40220003       4.16269244      -3.63702461      -2.81858606
Hf       6.38967998       4.20155996       8.91202000      10.98263713      -9.35694226      -2.08599670
Hf       0.06195977      10.73110001       9.45193995      -2.90259077      -0.24248224       5.16875739
Hf       5.79529006       6.98377004      10.12249999      -0.48681204       2.18721739       1.05004320
Hf      10.12170001       2.69470004       9.53537998      -6.37667251       1.61093500       3.19583068
Hf       8.49417998       8.46811997       4.76591998       0.37608373      -3.46299280      -0.06683812
Hf       9.14987994       5.71268000      10.55350000      -2.00143488      -1.93593095       1.60596041
Hf       0.23981904      10.07280001       2.35138994       0.24367479       1.03527038      -2.12944628
Hf       4.01505995      11.38930002       5.39019994      -4.78106551      -2.79737761      -0.84317531
Hf      10.18179995       1.30421998       0.65436804       4.42832928       2.33786051       1.31241514
Hf       9.14952995       4.58863996       1.87226002      -4.42172092      -3.39270622      -2.27545743
Hf       8.89777002       6.28845995       7.31719005       0.07106622       0.12320540       1.49017196
Hf       0.63788995       1.08003003       4.25382999      -2.26338717      -0.95732621       0.31066046
Hf       3.74725997       6.60792998       1.20787994       1.38740948      -0.41594042       1.82541583
Hf       9.69758005      11.85266866       3.81097006       0.46887637      -0.04556831      -0.56212750
Hf       3.62050003      10.74740005       1.50559995       0.98439869       1.01082140       1.93054038
Hf       0.86114103       3.74896005       9.67102005       2.46348618       2.81309255      -1.41201881
Hf       4.11910002       8.29204004       6.73296997       0.45805471      -3.67051253       1.12385126
Hf       0.70694404       6.10873000       6.62816003       0.91057392      -1.70755472       4.35296911
Hf       6.43570994       6.07700002       4.25527995      -3.92895776      -0.81343357      -4.37809791
Hf       7.21626001       0.65816696       6.81885005      -0.64682648       3.50650683      -0.11646617
Hf      11.35900000       5.44522002       3.97423997      -7.56703533      -2.53110570      -2.65812239
Hf       4.68126998      10.76939994       9.27121003      -0.21708002      -2.25490855       4.10185387
O        5.61776005      11.85796266       6.15240003       2.31624330      -0.51961381       0.84067165
O        0.01033655      11.12710001       7.67929000       1.50205555       2.00190132      -1.86401335
O        9.99444996       7.45266000       4.21814999       0.11601596      -1.43561337      -0.75260292
O       11.52479997       9.14047995       1.13474999      -1.09525734      -1.58777764      -0.68509787
O        2.78293994       1.02540994       0.87991600       0.55811174      -1.77362272      -3.42224816
O        8.04066998       2.31409999      10.47330001      -0.83328984      -2.83926535      -1.20302179
O        2.26082998       2.51839000       8.50514005      -1.67178207      -0.30033686       0.45781134
O        6.31467997       2.32313998       7.25543004       1.42732569      -0.02185474       1.56793709
O       10.89430005       1.62904998       4.60178997       0.03031244      -0.78998354      -0.90421899
O       10.29890003       4.83842994       5.48522002      -0.41822324      -1.88282081       1.45931329
O       12.06077771       1.89649997       1.07550003      -1.49366772      -0.64687378      -0.45402552
O       12.04454365      11.53469994       3.68757002      -1.17638994       1.92662826       1.93500936
O        1.39163003       0.28368905       9.65844002      -2.92721680      -2.29810096      -1.34844206
O        1.98521998       2.01498001       3.28952996       0.66509481       2.83058344       0.62564280
O        2.22430001       6.98559999       0.00697603      -0.04435985       2.42450157      -0.61261051
O        7.14716995       8.84630997       3.14540001       0.35687554       0.59879914       0.72116765
O       11.84852975       2.60276000       8.85520997       3.63178295      -0.57879017      -1.38978872
O       10.27580005       0.95899006      10.48909994      -1.21809048      -1.24940863       1.38788678
O        4.21881997       0.15317995      10.33940002      -4.01076883       1.35999188      -0.88491029
O        2.40578003       7.13972004       6.58535999      -2.12338641      -1.39437788      -0.43016950
O        2.67101996       6.80737000       2.96042995      -0.17340406      -0.17669793       1.12409787
O        7.76270003       4.89937998       3.29251000       1.41563378       0.80768343      -0.08007903
O        0.52784700       5.52765995       8.55551001       1.15453001      -2.50726504      -0.01297479
O        9.05943998       8.08987997       6.81849994      -0.28181381       0.00562897      -0.00172734
O        4.94208003       4.95868994       8.93732003      -9.01886537       5.46315025       1.46396071
O        9.24219997      10.13500001       4.75300997       2.14007619       5.48752525      -0.88137758
O        3.39839002      11.42050002       3.41543004       1.78847557      -0.00651886       0.88302266
O        5.09902000       5.56330995       2.81725998       1.12183322       2.08798944       1.21575566
O        1.06884997       9.39746998      10.41140000      -1.13242506       0.69381464      -2.77374213
O        7.20122006       5.95839998       8.95461005      -0.85641455       2.64250738       0.11472338
O        8.41300001      10.06919999       0.54013702      -2.88822978       2.05479412       1.68638698
O        3.44840999       9.00221996       5.05913999       0.48644379       0.92049654      -2.11365081
O        4.43963002       2.92131005       4.94273001      -3.26640666       1.87816480       1.00315569
O        5.10533994       8.41958996       8.50050006       1.01420178       0.31191408       2.60723693
O        8.17861998      11.64071374       2.70636997      -1.17658879       1.33963102       0.38395093
O       10.56050006       3.63464001      11.40989994       1.06976561       0.09161415      -4.30716261
O        5.23230000      11.56569994       0.67796605       2.26568206      -0.79908100       2.43165433
O       10.49289996      11.73980005       1.49490000      -0.91677353       1.93047710       1.79096073
O        3.30075002      10.00299997       7.07717004       1.32314864       5.74264736       2.20580584
O        9.12391004       2.56160003       1.96350996       1.78161970      -0.66541323      -1.00264031
O        5.30887997       7.18828005       5.72695998       0.54666247      -0.68099150      -1.32718153
O       10.09289995       6.32521004       9.02167004       0.65030026       1.13942540      -3.72859206
O        2.96191004       0.68287701       6.18785003      -2.48072602       0.10722489       0.79595066
O        8.26807996       1.20506002       5.23216000       1.78502427      -0.14888775      -0.13112615
O        0.67042199       2.10227994       6.10104997       1.44009633      -3.22627695      -0.29329943
O        8.46147003       0.18308096       8.26841995      -1.30631908      -0.57984125       1.47680967
O        1.73064000      10.51059996       1.06266002       0.35387726      -0.07833756      -2.83506296
O        7.44910997       7.44901997      11.06480001       0.23345554       1.49081217      -1.69001076
O        2.83201006       3.22748995      11.18679996      -2.99996844      -3.21230798       0.57722286
O        8.43136000       4.56871002       0.06644537       0.25948782       2.23441068       0.13591145
O        3.07231006       4.80101999       1.41136997      -0.89567415      -4.30293665      -0.60441925
O        1.10845998       4.31450004       6.01742994       0.04524687       4.33895214      -0.35352478
O        0.21736294       6.59652005       4.67836994       6.63717134       6.26855521       4.18537101
O       10.93779996       5.23524004       2.15023997       0.94860666       0.14560252       0.20953151
O        1.70614994       9.22105994       3.21491005      -1.00727282      -1.80387054       1.85748801
O        6.43246003      11.50850005      10.15660003       0.43122335      -1.48221971      -1.52537108
O       10.52469994      10.21629998      10.65709997      -0.82032173      -0.04567831      -1.96819755
O        4.19423004       8.96634997       0.87799203      -2.21556307       0.49307027       2.10755477
O        9.64699997       2.23321001       7.47207995       0.87748862       0.30311437       0.40674769
O        9.95095006       7.23275005      11.24212467       0.80779556       2.77148889       2.59562912
O        8.72764005       4.39277996       8.87049004       1.02587517      -3.16421829      -0.04535478
O        7.63657995       6.27434998       5.74044998       1.87534220      -0.66668876       1.52948922
O        5.07150002       6.75237004      11.97003971       0.83819921      -0.96207536      -3.43762604
O        3.79061000       9.61960999      10.71139994       0.48880978       1.64479453      -2.42518540
96
Lattice="12.19384151 0.0 0.0 0.0 12.19384151 0.0 0.0 0.0 12.19384151" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.8549477 stress="0.04899594410559009 0.002660471588876152 -0.008356767441353993 0.002660471588876152 0.026022886383888 -0.00871105768166256 -0.008356767441353993 -0.00871105768166256 0.044794400129346844" free_energy=-2678.85494772 pbc="T T T" config_type=melt 
Hf       2.82007997       3.44717997       4.80194003      -4.56383059       1.01274923      -2.04617714
Hf       2.53986000       0.64252594      10.52129994      -3.76404021       1.11945841       0.84737549
Hf       2.12012006       8.66409996      11.55290003      -3.51737032      -0.45410605       3.77277203
Hf       7.44938996      10.02279997       2.17681995      -3.94713112       3.09147688      -0.53699759
Hf       8.41457995      11.58960947      10.65050004      -5.56714549       8.49508768       2.57526083
Hf       1.25651001       1.18831997       7.64446996      -7.15206902       0.19733154      -3.48949687
Hf       2.12710005       8.51057999       3.76644998      -0.31355792      -3.57794001      -6.66398595
Hf       9.92671994       2.90276994       5.67757003       0.28424024      -2.21786020       0.69724028
Hf       2.36506994       2.87993003       0.89228399      -3.08935093      -1.52475716       2.90672036
Hf       9.18086997       8.68505996      11.30619996       1.29244360      -3.45901517      -0.08870171
Hf       6.61296998       4.01395997       8.71315006       0.11203462      -1.93896816       4.49419316
Hf      11.83008849      10.96139995       9.79330005       0.66067893       0.03150484       0.33663898
Hf       5.67509005       6.58610000      10.03229995       4.63011097      -2.06635362       6.74320794
Hf       9.88330999       2.25144005       9.17409995      -1.43862745      -1.70490627       4.13266595
Hf       9.16521003       8.53463002       5.07411999      -2.39832138       3.25040421      -4.85538987
Hf       9.84316006       5.42027998      10.58139997       0.06167632      -6.69137371      -0.81373382
Hf      11.54989047      10.28049999       1.73741000       6.25395716      -1.03009129      -1.86849486
Hf       3.87996002      11.46450005       5.06953998      -5.49413836      -1.93798884      -2.53459659
Hf      10.85659998       2.12620003       0.75102394      -9.88873333      -2.85860249      -4.22494679
Hf       8.66614999       4.86295996       1.90118000       1.69131620      -3.47902809      -0.32283538
Hf       8.36952004       6.40389998       7.35535995       5.75724887       1.17273174       0.29099550
Hf       0.67883299       0.93082994       4.41694997       0.43860430       2.77035970      -1.28157215
Hf       3.79680997       6.49534002       1.38885001      -4.68158576      -0.37531168      -1.00996230
Hf      10.17910002      11.77042146       3.66224995      -3.15938545       5.85606083      -2.17575753
Hf       3.45680006      11.03429998       1.37090995       0.75626587      -2.62413529       0.02768067
Hf       1.14737001       3.61146004       9.99350000      -7.08167594       1.44746295      -2.50017647
Hf       4.03820998       8.48296996       6.87019004       2.66077080      -0.11598400      -3.31418556
Hf       1.20243995       6.02903996       6.98375995      -4.75951127      -1.67849233      -2.85566647
Hf       6.10824005       6.52345999       4.15318998       3.88737985      -2.05866610      -5.29327741
Hf       6.46498003       1.10707997       6.82541999       2.94882940       3.71884245       3.79817703
Hf      11.05710002       6.33319997       4.33385004       3.45526023      -5.67456789       0.74088768
Hf       4.85167005      10.00069998       9.81787003       2.17199014       4.36333180      -1.09650848
O        5.27648995       0.32226994       5.62523004       0.19930856       0.63761736      -0.56273467
O        0.19188595      11.76979994       8.03053003       0.20545007      -0.69526015       0.92039560
O        9.66513997       7.26873002       3.77603995      -1.88039276       5.32608115       0.60186582
O       11.21530000       8.80939995       0.76285502      -4.11082553      -0.63562651      -2.44465073
O        2.89485004       0.55279598       0.21394997       1.48523279      -0.78399602       1.38636850
O        8.14443002      11.92948756       0.28303699      -0.10380006       0.17081716      -0.69310185
O        2.55620999       1.92726994       8.57765002       2.71814217       0.71208385       2.96477416
O        5.41364994       2.33326999       8.34623005       3.15937104      -0.09867650      -3.30461313
O       10.59730001       1.28818997       4.55754996       1.06098276      -0.52016578       0.69074947
O       10.72409999       4.38499003       5.03358997       0.35639453       2.12320817      -0.31415961
O        0.27098898       2.60637997       1.11671005       9.78763929       2.95085295       1.31179986
O       12.18727903      11.63579999       3.29540006       0.99457810       1.52456217       2.61815565
O        0.47747706       0.09905216      10.72970001       3.13956219       0.47057543       0.40697276
O        2.16623997       2.27029002       2.99711004       0.12192767       0.51438605       2.92849213
O        2.41400005       6.74931005      12.04508152      -1.06136877       3.85161447      -0.91793548
O        7.32694001       8.41256004       4.07241005       0.55036202       0.59406828      -0.92490944
O       12.13577505       2.23505006       9.29743004       2.88423053      -0.88689215      -2.16343429
O       10.20169997       1.39576002      11.02029998      -0.24540485       0.22036732      -0.68111184
O        3.20577996      11.41680006       9.52848005       3.06053853      -3.10454613      -0.49818165
O        2.51966005       7.29227999       7.37754994       2.62704106       1.84592583       0.45975424
O        2.39894005       6.62414003       3.16981995      -0.16162818       1.56906188       1.06430933
O        7.09449003       5.17824003       3.04172999       1.47942332      -0.34255159      -0.10899642
O        0.71413599       5.02622002       8.60152995       1.86522358       0.65870704      -0.94219241
O        9.43884995       8.14894003       6.79750999      -1.41961498      -1.47878859       4.49254553
O        6.20048000       4.50876996      10.58839997      -1.22758763       1.13994223      -4.74719679
O       10.32479997      10.17139998       4.43690995      -0.28404663      -4.19908094       2.11953576
O        3.16288995      11.88129994       3.01583002       0.58241939      -0.51021667       4.39543214
O        5.20254004       6.79043000       2.52066995       2.36470071       0.55191607       2.32715441
O        0.63539803       9.50610996      10.62999999      -0.44196394      -0.18484623      -2.88264278
O        6.70823998       6.11607996       8.24278006      -2.75190703      -2.75745464      -0.30267250
O        7.95572996       9.63144997       0.21250500       0.39236208      -2.44995486       0.89660968
O        2.97552999       9.55075003       5.19376998       2.65627697       0.96295597       3.29300691
O        4.46462996       4.10351995       4.72879003       0.75548023       0.82463710       0.47467460
O        5.31868004       8.18988000       9.03521002      -3.24460176       2.96075337      -0.79296338
O        8.18806995      11.35239999       3.35688994       1.31626859      -0.73042014      -0.74316351
O       11.65359995       3.88665004      10.96790000      -0.58502623       1.96900093       0.09722349
O        5.66980000      10.89810001       1.97900999       0.14939445      -1.59495100      -0.26593144
O       10.97299995       0.29844500       1.35530000      -0.76056309      -3.17063829       1.91177317
O        4.86121003      10.22560002       7.28967002      -1.78530680      -0.81206631       0.43169648
O        9.15615000       2.79059002       1.63627001       1.12019209       2.52092942       0.96599832
O        5.35724001       7.50998006       5.45434006      -5.04847026       3.44381905       7.08950131
O        9.57714994       5.39462999       8.64445995      -1.09168555       2.22970642      -3.25417925
O        1.99980001       0.16272303       5.77369994       1.66819238       0.44607052      -0.65643029
O        7.76885995       2.07799997       5.75720996      -0.75190932      -0.61865563       2.18489808
O        0.33998905       2.66012006       5.81776995       2.80394529      -5.47828013      -0.43673494
O        8.35491999       0.83666495       9.06595996       1.37819319       0.02671096      -1.31330245
O        1.35812995      10.06449998       0.80382498       1.71160153       0.91061533       0.03466030
O        7.72923996       7.30147000      10.35599998      -0.35673765       1.33230120       0.73815126
O        2.39023998       2.65853998      11.06099998       1.86608887      -0.23775040       2.03134981
O        8.85650000       4.96819001      12.12280446      -1.10656601       0.52569061       1.51189815
O        2.82627005       4.63465004       1.17714005       1.18881755      -0.89535189       0.31251728
O        1.31888004       4.74692995       5.33021005       3.46067342       1.18763372       1.55134705
O       11.97147852       7.23663998       5.94782995       1.75165496      -1.64544151       0.53532401
O       10.26400001       5.56530999       2.75110002       0.22027079      -3.14132706      -3.26066905
O        0.44471196       8.97638998       2.82818997       0.49906991      -0.02391010       2.48358904
O        6.69402001      11.16349995       9.75844005      -4.82580529      -3.72009608       0.29663140
O        9.85106996      10.51889995      10.53149997       5.47368201      -5.49505566      -1.38419582
O        3.61663998       8.78210001       2.36936998      -2.49668836       1.98288678      -0.11212012
O       10.60579997       2.57397996       7.46906996      -1.46577731       0.15535948      -3.14525834
O       10.37929998       6.99544994      10.99460000       1.39673166       7.50868524       1.46217652
O        8.33465005       3.51574997       9.33752998      -0.47296922      -0.55049032      -0.58277200
O        8.60042994       5.87618003       5.54061003      -1.66833151       0.01819628       1.74504758
O        4.93002999       6.48119004      11.92360001       1.26610106       1.17360183      -2.67074175
O        3.66525000       9.75263005      11.82059997       3.38512038       0.66249577      -3.02073679
96
Lattice="12.19216912 0.0 0.0 0.0 12.19216912 0.0 0.0 0.0 12.19216912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.84993194 stress="0.04459556187027842 -0.00400355659090641 0.009296285819326818 -0.00400355659090641 0.05340441669113638 -0.005683455295617306 0.009296285819326818 -0.005683455295617306 0.05745488405893484" free_energy=-2685.85070565 pbc="T T T" config_type=melt 
Hf       3.16167000       4.62544000       3.90433002       2.68400110      -4.79225341       1.45424240
Hf       2.50263998       0.87294797      10.72510004       2.12492227       2.29198463      -2.04590017
Hf       2.07986006       9.23138997      11.62637517      -1.44960716      -3.30968425       0.14191802
Hf       7.66824002       9.45783001       1.72579995      -2.84750436      -1.11751272       3.83930529
Hf       8.17943999      11.56920000      10.92350004       2.26035159      -2.44285834      -2.12465250
Hf       0.37093004       1.18756994       7.55373994       1.72851683       1.95663122      -1.25493873
Hf       2.28677994       8.15168001       3.53513004       2.65200743       3.40097571       2.18168612
Hf       9.61378005       2.64367997       5.18156995       0.20484068      -1.82513331      -0.34922137
Hf       2.27158996       2.37505003       1.40341998      -1.70222788       7.87186391      -0.00191696
Hf       9.28565000       7.99834995      11.65399995       0.75278039       0.05532732      -1.36466430
Hf       6.82820005       3.68188999       9.39128003      -2.73434769       4.24791502      -5.25510204
Hf      11.75461314      10.56939994      10.19190003      -0.21739577       0.03593184      -1.47042251
Hf       6.05207997       6.92114998      10.97750001      -2.17719591      -2.40746852       1.41186946
Hf       9.83585004       1.42849001       9.17743999      -0.59205774       1.42267334       0.04769257
Hf       8.49732995       9.33236003       4.97306996       1.84951939      -4.47717253       1.09457739
Hf       9.57600005       5.18168004       9.95449997      -0.78964580       4.13813512       0.51855982
Hf      11.91225313       9.84569997       2.01301003      -1.22400262      -1.84508915      -2.41673821
Hf       3.61903997      11.46030003       5.55043001      -0.84140065       1.85955147      -0.47853125
Hf      10.55890005       2.09585996       0.67529596       1.24187520      -2.19342645       0.04113310
Hf       8.98970997       5.15721999       1.62011994      -3.55701592      -0.01518518       2.58611992
Hf       7.93038994       7.14299003       7.35739006       2.70871631      -2.06526730      -0.32888284
Hf       0.99904694       1.14958000       3.96932001      -0.18160818       0.20238539       4.12242295
Hf       3.54992000       6.30562003       1.62104996       0.53642038      -2.14648931      -3.89383341
Hf      10.13319998      12.08363711       3.58991994       0.17059081      -0.87541627      -5.97385648
Hf       3.91064995      11.21520000       1.41011995       0.41984377      -3.20618894       2.22309220
Hf       0.87915305       3.51172998       9.73683000      -3.69248355      -0.52422148      -0.36472105
Hf       4.34057997       8.09094996       6.88650996       1.54143576      -2.80167305       2.24523855
Hf       1.70722994       6.08617001       7.05193001      -7.27248565     -11.24146957      -5.91959273
Hf       6.54419006       6.76756998       4.05387002       2.29679678       2.59614131       6.53137008
Hf       6.85445004       1.27269006       6.43432996      -0.44170440       2.74798146      -2.11706797
Hf      11.34119997       6.19129004       4.14544004      -5.31079943       0.18013727      -0.49785585
Hf       4.82681002      10.33890004       9.74986002      -1.86005143       0.25415352      -2.49460925
O        5.29082995       0.29862804       5.52230999      -0.12219465      -0.51727912       2.15562243
O       11.10490001      12.13123156       8.85792006       1.18452661      -0.11914696      -0.99361872
O       10.10330002       8.26257998       5.08180996      -0.22299188       0.05057998      -1.39484341
O       10.50820001       8.56095003       1.14364997      -0.43180540       2.05897629      -0.34134737
O        3.09223999       0.76230196       1.02057002       1.77715686      -2.85265395      -2.59719085
O        8.14929997       9.98522996       0.05344937       1.60162889       2.30373162      -3.98633433
O        1.83864994       2.05543000       8.76612997      -0.63947938      -1.28931188      -0.10837628
O        6.17409006       2.88635997       7.37607005       2.21699424      -2.66344808       1.29576502
O       11.41260000       1.45319000       3.57529995      -3.00282258       1.57567068       1.14719747
O       10.29170001       4.55906998       4.55192001       0.14921094      -0.73010434       0.67110947
O        0.44519401       2.12490000       1.64287004      -1.97744820      -1.26685307      -2.43060915
O       11.89997513      11.21300005       3.44179996       1.47342088      -1.57286048      -1.06581925
O        0.88938399       0.15313303      10.51980001      -2.37192675      -2.95849659      -0.46258621
O        1.95606004       2.75430001       3.43919998       1.69538981       0.28633244      -0.38830830
O        2.52301005       7.31325002       0.10375804      -1.48951245       3.50587610       0.32647811
O        7.15075998       8.62852001       3.53588998       0.16991267       0.74574450       2.13428067
O       11.53080003       2.66609003       8.60171004       0.45018526      -2.38222167      -1.58942451
O        9.69548001       0.75542899      11.27819999      -0.54581116       0.75280962      -1.61160933
O        3.93346004       0.26630002       9.53334002      -0.11264665      -1.82874694       1.55544713
O        2.65228996       7.25693000       7.72880998       7.96288890       9.60379638       4.01789051
O        2.25336999       6.38135998       3.20803000      -1.59948340       0.00630084      -0.51000447
O        7.20234005       5.81222002       2.80067000       5.28240960      -4.99848220      -5.18113362
O        0.83141205       4.91036002       8.38197996       1.22835577       0.33086054       1.08527560
O        7.73719003       8.97640002       6.87500006      -0.46857022       2.81713993      -1.60690350
O        5.52633999       4.86808002      10.25140001       2.01299539       0.73147960       0.45147501
O        9.63917999       0.22620899       5.23790996      -1.25099046       0.85339873       4.39297262
O        3.27414996      11.91756307       3.70637003      -0.16912573      -1.25961811       0.39115315
O        4.85461999       6.43593006       3.52369001      -8.35665425      -1.01499065      -3.25267304
O        1.21278006       9.32902998       9.77109999      -0.74481081       1.35852683       2.75622913
O        7.60552996       5.50522998       8.37758005      -0.62432355      -5.39751956       2.83284944
O        7.24656995       7.68205996       1.03965004       2.31142953       1.80031628      -2.16876360
O        3.57387005       8.57892995       5.24080999      -1.96154382       2.11941169      -2.34202801
O        4.57336006       3.60369002       4.43206001      -0.18427289       0.31079908      -0.97784639
O        5.06492003       8.34331006       9.91444003       0.72450096      -0.64931715       0.71984787
O        9.13477996      10.25109996       3.29446004      -0.20956734       1.14499142      -1.21316811
O       11.18359997       3.44846006      10.78319999      -0.17141632       0.83367120       1.16715089
O        5.73637997      10.57579998       1.60374000      -0.63118625       0.39295436       0.06819530
O        9.79233997       0.54486804       1.62115006       0.57507125       0.51482877       0.19790338
O        4.61230002      10.01249994       7.73500994      -0.63611431      -0.42760874      -1.12171672
O        9.48323995       3.26772005       1.60540996      -0.03774939       0.06573353       0.21661141
O        5.45674001       6.44237996       6.46224003      -0.63105190       4.61945628       0.79376438
O        9.71405003       7.10431001       8.41690004      -1.45893475      -2.37644957      -0.35289872
O        1.49551999       0.04885488       6.07725997       3.58559386      -2.14801581      -0.20817546
O        7.75081002       1.78411998       4.61449997       0.75408119       1.69608764       3.58323286
O        0.49391599       2.07133005       5.71694004      -1.55302719       0.29480214       1.35302380
O        8.13234006       0.18653202       9.01593996       1.54625318       1.63451035       0.84246084
O        0.11800106      10.45530002      12.03673615       1.33299008      -1.99005243       2.67425210
O        7.86795994       6.81339998      10.43410003       0.83415393       2.49527661       0.73945361
O        1.80429997       2.68303995      11.38830003       1.67807182      -0.34914949       1.04782248
O        8.35189005       5.18641000      12.07863418       1.32996691      -0.49404775      -2.36941942
O        3.05808997       4.39884001       1.38117001       0.01959128      -0.44905455       1.38904800
O        2.77597000       5.28732995       5.57452002      -0.62871108       1.04125339       3.43858942
O        0.44767402       6.09308004       5.45662004      -0.16816069       1.76093906      -0.12289364
O       10.59360006       5.94574000       2.15035006       2.06507365       0.98363654       1.53625748
O        0.61657604       8.30685998       2.81603006      -3.33423301       0.41520197       0.55449796
O        6.47779004      10.89740002      10.25309996       1.21807734       0.81497773       1.20352123
O        9.74356995       9.71599005      10.13939994       1.45790854       1.22681841       2.42407683
O        2.31793996       9.93185996       1.91741001       1.13181234      -0.21386979      -1.26557563
O        9.53490000       2.05745000       7.00244005      -1.07520107       0.79251622       0.36562278
O       10.46869994       6.61541000      10.99450004      -0.42909431      -0.14993835       0.44016685
O        8.64782997       3.22187006       9.76786005       0.62786972      -0.21107719       0.31782031
O        8.03843000       6.64901004       5.45359004       0.04190651       0.45591409       0.79960212
O        4.91758998       6.64163999       0.52976901       3.73988258       0.57471154      -3.06231238
O        3.76772005      10.23360005      11.55690005      -1.21953319       1.36500331       1.55219248
96
Lattice="12.18940314 0.0 0.0 0.0 12.18940314 0.0 0.0 0.0 12.18940314" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.12528064 stress="0.05910209327778003 0.008655988110146815 -0.007996478705077357 0.008655988110146815 0.03490824414980753 0.014839121805515238 -0.007996478705077357 0.014839121805515238 0.04346846720633411" free_energy=-2690.13320866 pbc="T T T" config_type=melt 
Hf       3.76671000       4.48716004       3.86673002       1.93400046       0.99479353       0.86256834
Hf       2.52391002       0.83701096      10.73929994       5.40556080       0.26077513       3.15553364
Hf       1.94718999       9.25717005      11.72890004       2.85829063      -1.26576855       1.90107374
Hf       7.34484005       9.70825001       1.90686001      -0.06571810       0.49512401      -2.96993541
Hf       8.44168996      11.29129998      10.48039994      -5.62722827       3.50840694       1.73565004
Hf       0.68583494       0.64609200       7.56315994       1.75457313       3.45003212       0.13995081
Hf       2.67836000       8.17374994       4.04887006       0.06185405       0.24266822      -2.26162652
Hf       9.82642006       2.78917996       5.14299003      -3.09227521      -3.88182025      -1.02283355
Hf       2.01767997       2.58458997       1.08621003      -0.38813776      -0.24542551       3.11932456
Hf       9.83806996       8.63321998      11.88138716      -4.89246421       1.38271458      -0.68191726
Hf       6.65309996       3.81410995       8.83205999      -1.44365629       2.38967174       1.75993967
Hf      11.85206616      10.63869994      10.22320000       1.89074462       0.09196255       0.20800198
Hf       6.46623994       7.09521997      11.19870001      -6.98850979       0.10967774       3.98156195
Hf       9.48820995       1.90121997       8.72898006       1.65434937      -2.60178770       4.10570080
Hf       8.59941999       9.18475001       4.85970001       2.39305049       0.19258868      -1.17767781
Hf       8.86220999       6.07215995       9.86500000       3.59177937      -3.92249691       4.20339542
Hf      11.67103110       9.14387004       2.41911004      -0.06412240       1.49886830       7.21003487
Hf       3.73039996      11.41089997       5.76604003       2.21754651       2.50311276      -2.71392348
Hf      10.63230002       1.70696001       0.26620998      -4.91612509      -1.15091984       1.45659214
Hf       9.35252995       5.17403997       1.35790999      -4.69604208       1.35819194       1.68821511
Hf       7.88380999       6.91772995       7.35828996      -3.71270521       2.83970452      -3.10203181
Hf       0.76684401       1.08777002       4.33518999       2.13392465      -0.57388131      -1.95123167
Hf       3.24649004       6.19654001       0.84947195       3.97775110       1.64114913       4.05910901
Hf       9.84877006      12.07322509       3.39324997      -3.03751562      -3.09917082      -4.79744456
Hf       3.90192997      10.93239995       2.06968995      -0.03566652       1.61804646       2.28620644
Hf       0.45411402       3.38857996       9.90944001       1.62545923      -1.91177172      -3.14835103
Hf       4.41846995       8.38483005       7.19329006      -1.01887508       0.82554163       1.33689433
Hf       1.39174997       5.60193995       6.73620999       4.60791420       1.80599651      -3.22187522
Hf       6.80808005       6.16402002       4.37500997      -2.34735523      -3.39899799      -4.34293105
Hf       7.11511003       1.52224996       6.16267005      -1.49138696      -2.80198493      -3.65009531
Hf      10.50559995       6.36046006       4.73890997       4.26394228       1.77789649      -3.71088084
Hf       4.89659002      10.68849999       9.66896003       5.95630249      -6.47989879      -1.45173654
O        5.38212003       0.55256698       5.67899002      -0.74034707      -0.94095944       0.23581282
O        0.09569681      11.45821216       8.67972999      -0.99191815      -0.65056443      -1.89752489
O       10.64690000       8.92266004       4.48702998      -3.92201375      -2.34246179       0.09535657
O        9.95236999       9.26393005       1.47323004       0.38778623      -1.51175992      -1.92066114
O        3.11947999       1.11260996       0.79833399      -0.39770070      -0.16484679      -0.81973853
O        7.33175997      10.89539999      12.17363737       2.24422756       0.53214693      -0.02144445
O        1.70491000       1.39119998       9.19524996      -2.42037767       1.67677504      -4.26819756
O        6.14663001       2.29097004       7.67283995       1.48856751       0.67472182       1.60837139
O       10.81600005       1.40031997       3.93879999       2.27937309       2.92086745       1.47262524
O       10.36970005       4.48712006       4.86358002       1.27740526       1.07484497       0.18012782
O        0.08980457       1.72698001       1.05997002       3.49690692       0.08657918       1.39642771
O       11.58494612      11.04209995       2.93938997      -0.75775975       0.71897464       1.27617859
O        1.62626994      11.48449995      11.15119998      -3.77750279      -3.30281507      -0.26798439
O        1.67943000       2.46515003       3.41154004      -0.20772824      -0.59392909      -0.50388424
O        2.49698997       7.25415004      11.77113608      -3.82919733       3.96031190      -2.20958517
O        7.28905001       8.19663006       3.57795002       0.38177476      -0.21501458       1.91808989
O       11.43299997       2.24345002       8.67634000       1.01730556       0.07580403      -0.41603849
O       10.21320006       0.78519296      10.54260003      -0.37496101      -0.25851114       2.19922984
O        4.26298996       0.16399099       9.86424999      -4.42336445       4.91891326       1.67975173
O        2.77221999       7.43043002       7.49926004      -0.83751802      -1.45397944      -1.83644008
O        2.71743996       6.65241004       2.78825003      -0.37651965      -0.95227671      -1.12239871
O        7.76056001       5.78000994       2.40870005       1.28352702      -1.16706289       1.91392258
O        1.00037005       4.77122006       8.35991004      -1.80332940      -1.61373561       2.53811639
O        8.72829001       8.74585994       6.77222005      -1.75522267      -1.28799771      -0.04459684
O        5.65743001       5.26834000      10.03210002       2.45651840      -0.87293699      -0.12083502
O        8.21086996       0.11697902       4.76978000       1.90014700       0.84409284       0.90458464
O        2.73476000      11.78007213       3.92233003       1.32002045       0.14225196      -0.32790132
O        4.78703995       6.05700999       4.02959995      -0.03336702       3.54436464       0.78645768
O        0.88819695       9.09266004       9.91734996      -1.49402458       2.09958620       2.93820396
O        6.86561001       5.02148996       7.48997001       1.42239409       1.29599582      -0.50829265
O        7.51146005       8.58952999       0.17414903       2.48948408      -3.08072050      -1.28445518
O        3.55672997       9.51570998       5.43531995       1.18053862      -1.97348312       1.63535688
O        5.89255994       4.13684000       4.17717998      -2.03673200       0.70286681      -0.06310513
O        4.87040999       8.54554002      10.07830005       0.50135948       1.12479406      -0.38271835
O        8.66301003      10.35199994       3.20361003      -0.34630369       0.34657879       0.73179984
O       11.47583316       2.96764001      11.23859995      -0.95982696       3.22949297      -0.84018622
O        5.82210995      10.75219998       2.15040002      -0.77679714       0.53984124       1.04227320
O        9.62523006       0.18212297       1.33236003       1.04482744       1.25489884       1.76351240
O        5.23449003      10.25809997       7.71909995      -3.90277092      -0.81274417      -1.34739451
O        9.46316000       3.26461995       1.19633994       1.33867409       0.55149580      -0.38905509
O        5.69271005       7.14346002       6.59415005       2.87206236       0.25181529      -1.07088273
O        9.29867997       5.96460005       8.01941003       2.72288816      -0.22624551       1.98524989
O        1.98089003      12.06159115       6.19153004      -2.39470649       1.34439967       2.94010515
O        7.75222002       2.94863003       4.98755003       3.37537285      -0.93000398       1.24461379
O        0.22237506       1.86568006       6.02162000      -0.44333628      -0.56761113       0.07321460
O        8.91552997      11.97151914       8.79296004       0.71525225       4.89389116      -3.51995503
O        0.91165497       9.48785000       1.33108002       2.45642768      -0.44674766      -5.55002214
O        7.52470006       7.36921996       9.58589997       2.00549161       0.44788093      -2.76271369
O        1.82854004       2.79954997      11.33239997       0.42565312       0.50716757      -1.23784291
O        7.80569006       5.77661995      11.95691514       2.90596036       0.51459428      -2.05737471
O        3.24548003       4.34550003       1.54122996      -0.92322010      -3.25769670       0.94726184
O        2.55796002       4.43367001       5.61872000       0.88585541       1.12822556      -0.38144691
O        0.54911201       6.18137005       5.00507997      -3.14461374       0.21059825       2.59558491
O       10.50109998       6.26157998       2.68018000       0.03565006      -0.12698049       0.72870149
O        0.90399600       8.71177995       3.92702003       0.38360664       0.04365619      -1.15662200
O        6.72112000      11.18289999       9.39264003       0.21328237      -0.46613029       2.47564752
O        9.88595005      10.14039994      10.24310005       3.84939565      -5.01164246       2.13143854
O        3.69107000       9.17928001       2.62253997      -1.47262245      -1.39514341       2.38316490
O        9.52719995       1.89512003       6.84531002      -1.13139649       0.34292507      -0.53840450
O       10.59460002       7.10631001      11.04959997      -2.13389650      -1.45051185      -0.37333290
O        8.73409997       3.81954996       9.53597998      -1.63566972      -0.75981614      -0.87563106
O        8.72519000       6.30529996       5.58269995      -2.69282425       1.17418693      -1.23892089
O        4.91098997       7.13741005       0.60938800       1.18609889      -1.66768043      -1.21048387
O        3.53646997      10.36649996       0.36824906      -1.91552556      -1.32652930      -4.26037127
96
Lattice="12.18611001 0.0 0.0 0.0 12.18611001 0.0 0.0 0.0 12.18611001" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.84364058 stress="0.06116335295859537 -0.0091158218828005 0.013240184674151502 -0.0091158218828005 0.044098539313799985 -0.0070179104126395705 0.013240184674151502 -0.0070179104126395705 0.04250396710694532" free_energy=-2695.84364058 pbc="T T T" config_type=melt 
Hf       3.51000999       4.77847997       3.74686995      -1.89876056      -4.61983225       0.88116464
Hf       2.63879001       0.59577197      11.01449998       2.23944773       2.43763019      -5.96286339
Hf       1.79850996       8.99252004      11.95016706      -0.96576309      -3.50868637       4.14295773
Hf       7.02853003      10.17089994       1.68121999       2.63654497      -3.43479759       0.80370670
Hf       8.69804002      11.47279996      10.38079996      -3.77070570       2.92368115      -0.31666565
Hf       0.90093203       0.91779505       7.51488998      -0.46380243      -0.06325764      -0.09253760
Hf       3.49651997       7.80263999       4.17819000      -7.81338666       9.23839565       0.84693976
Hf      10.07849998       2.54607004       5.31784000       3.45507732       0.10807709      -0.21282655
Hf       2.03176002       2.60842003       1.28626999      -4.70323412      -6.37631529      -0.07067393
Hf       9.31945997       8.76916997      11.98406504       0.38423630      -3.24264067       1.49053588
Hf       6.40063998       4.38205996       8.31691004      -0.67127390       2.10514538      -1.70388972
Hf      11.68755200      11.19589998       9.94771999       4.69961430      -0.24172464      -1.56249932
Hf       6.46338004       7.04129997      11.19450004      -0.26156615      -3.90666673      -3.33058127
Hf       9.49532004       2.52524995       9.05572001      -0.82187785      -0.17874915       0.82899562
Hf       8.33158005       8.83077003       4.48093002       4.56317199       0.27288925      -4.26987284
Hf       9.35988995       5.76783003      10.10309996       1.00863663      -2.07254826       2.26944074
Hf      11.91765403       8.98480002       3.26544000       0.99996049       2.73168351      -0.10248238
Hf       3.87548995      11.51169997       5.87902000       0.86867884      -0.03495544      -1.34294445
Hf      10.44350006       2.02800999       0.35098495       2.48963571       2.66177028       0.19687251
Hf       9.01236001       5.36050004       1.63064995       2.24235887      -0.29818302      -3.58385459
Hf       7.66549995       7.23303001       7.13224004      -0.06585237      -3.38450211       0.67995210
Hf       1.15333001       0.76728501       4.28804997      -2.04585684       3.05755706      -0.84410643
Hf       3.41633999       6.14611004       0.92785298      -4.84994794      -0.98204765      -1.51077402
Hf       9.63934000      12.10981241       3.12668006       4.52610479      -1.29483287       3.60435290
Hf       3.60520995      10.81390004       2.04999995       2.92805925       2.29981721       5.14967914
Hf       0.44111695       3.11954996       9.48871005       3.16681497       5.91613810       0.43135845
Hf       4.09701003       8.45802995       7.35356002      -0.09888735      -1.86267049       1.18200487
Hf       1.51157995       5.41957002       6.54530994       2.87522217      -0.80984405       2.79337573
Hf       6.62877005       5.48312996       3.92652002      -1.91606005      -0.23117650       5.97191642
Hf       7.19962996       1.38817000       5.72731000      -1.28883865       1.64615092       2.55250921
Hf      10.56890000       6.15777994       5.01366995      -3.73203542       2.11344890      -2.82334749
Hf       5.43123005      10.12999995      10.14049999      -2.54322017       0.94857290      -0.56842745
O        5.51651003       0.33263998       5.64009998       0.07996060      -0.22079720      -0.33206098
O       11.90986101      11.46030006       7.71884001       1.44381298       0.32737515       3.82066126
O       10.53820002       8.33840000       4.54942997      -2.11701535      -0.75299655      -0.11123763
O       10.15089998       9.29464003       1.64727996      -3.00854535      -0.55540391      -2.74150957
O        3.14841996       1.24604998       0.48908099       0.96918727       0.22403944       2.87144051
O        7.78468997      10.99639995      12.09764360       0.78164572      -0.35313241       0.97521509
O        2.33264995       1.55617003       9.15791005      -1.74825824      -2.19437820      -1.83126657
O        6.54743995       2.83323999       7.21123004       0.28553927      -3.50515139      -1.25788897
O       11.48110004       1.48441005       3.66605995      -1.60937674      -0.29658433      -0.41376465
O       10.72520002       4.31060001       4.78622997      -1.10182642      -2.50348709       0.11074060
O        0.16635198       1.98691002       0.73830303      -1.80774772      -0.07931322       1.29473350
O       11.45410001      11.16669999       3.62199997       0.17889781      -1.68550718      -0.81861878
O        1.04019002      11.91386098      10.91750001      -4.93839199      -1.71509791      -0.27847016
O        2.21544004       2.18815997       3.28388002      -1.45989470      -1.31649673      -0.84528773
O        2.33519002       7.02965005      11.79069999       0.08626669       1.57376492       0.88909096
O        7.18011999       8.25551995       3.10991002      -1.96128138      -0.50772262      -1.14484268
O       11.69980001       1.64556002       8.87698000      -1.27160352      -2.47504865      -1.36830804
O       10.26350000       0.97921999      10.76009995      -0.67158400      -2.17579887       0.87084535
O        4.30038000      11.72284200      10.61099997       1.12419111      -1.93608506      -0.67395172
O        2.82983994       6.88606002       6.40017995       1.10896549       1.33172186       0.21481355
O        2.70492001       6.64538995       2.66397005       0.67531462      -1.56222704       0.93410393
O        7.27678997       4.82136996       2.36109001       1.68044161       0.02355920      -1.05090887
O        1.73488006       4.23455003       8.16130000      -2.67557383       0.11096253      -0.24224265
O        8.47953002       8.77873997       6.29552003      -1.19107355       0.16735658       3.38284968
O        5.43574001       5.82752003       9.44008004       2.63824281      -0.86643400       0.42805424
O        9.06250999       0.29546503       5.02922003      -1.41928173       3.13349871       0.22813994
O        2.97267005      11.66447699       3.89488999      -0.98593992      -0.61107647      -0.05749836
O        4.60155996       6.43552004       4.11393995       7.10409948      -6.74736144      -0.02783539
O        1.05665004       9.53641002      10.42699994      -3.63817167       1.70778290      -3.38051741
O        6.54757997       5.45206001       6.52918004       1.05146916      -0.25618606       2.06637042
O        6.88114999       8.36066000       0.29044301       0.98655169       3.57354585       2.33519721
O        4.21676001       9.17469995       5.59373000      -0.82536174       0.52612449      -2.97319534
O        5.13320996       3.63473994       4.07799995      -0.76176051       4.34472799      -0.98797747
O        4.37899004       8.43812004       9.90894001       2.22707016       2.77266680      -0.46168381
O        8.21239002      10.63029996       3.37174005      -0.12956306       0.12846642      -1.22858026
O       10.81379999       3.99709002      10.29480002      -0.97115942      -0.71292813      -2.37810463
O        5.69936005      11.24350002       2.27690995      -3.19785881       0.25713061      -0.80680868
O        9.40022000       1.30170004       1.79304997      -0.47816243      -0.84750663      -0.57506902
O        4.23508000      10.43389996       7.51451002      -0.26262373       1.10172910       2.35010678
O        9.92331999       3.98696995       0.51111604      -0.79765037      -0.57372403       2.53061550
O        5.82707000       7.76491996       7.12928003       0.09152309       1.42285784       0.76731360
O        9.23635996       6.30975000       8.34600998      -1.26674754       1.95914115      -3.41489532
O        2.44779004       0.73375895       6.13785005      -1.06803483      -1.56029783       0.03244296
O        7.99057004       2.95804001       4.99430999       1.56661276      -0.73431776      -0.86218073
O       12.13740591       1.77076998       5.78644005       1.89587430      -1.36052745       3.38287248
O        8.15282005       0.97841595       9.09381002       2.43075633      -0.32863945       0.74965365
O        0.37540799       9.02903000       1.42549995       3.09634051       0.05044608      -2.36780066
O        7.86283998       8.05012002      10.09050001      -0.68731108      -1.46747722       0.92652175
O        1.34984005       2.74848998      10.98189994       2.02418555      -0.13122493       3.43441950
O        8.10073003       5.67084005      11.68631401      -2.44331052       1.11355520       1.35785783
O        2.72483004       4.19750998       1.58155004       3.97881694       7.32239738       1.10557639
O        2.05855996       4.35118000       5.11176996       2.48118537       0.41492136      -2.64043907
O       12.14281581       6.25340995       5.94854005      -0.45142561       1.15606158       0.70820520
O       10.21230006       6.28136002       2.95496997      -0.98867182      -1.57304803      -1.02381984
O        1.46240997       8.51432003       4.19549001      -0.87535632       0.01623757      -0.73611092
O        7.25678001      10.59269996       9.58248997      -1.25021964      -0.25990781      -0.86266234
O       10.02500004       9.91599004      10.59260004       2.07695914       3.33999398      -1.46981630
O        3.79758001       9.09219999       2.65794999       0.96549573      -0.83668929       0.83955324
O       10.10480005       3.03369004       7.35141003      -0.82484613      -0.97057303      -2.53354815
O       10.14160003       7.01928004      11.41940006       0.30154351       2.75151966       1.20410767
O        8.12124998       4.11168004       9.21169004       1.09835245      -0.78455125       0.94629812
O        8.13652003       6.45045996       5.01195999       1.14057205       1.23178259      -0.17801975
O        5.10288994       6.09222001       0.33247705       3.35671081       0.70317681      -0.49259558
O        3.26117998      10.15799997       0.39899895      -1.21345038      -0.24637146      -3.71569823
96
Lattice="12.18004329 0.0 0.0 0.0 12.18004329 0.0 0.0 0.0 12.18004329" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.01473979 stress="0.044104931187122214 0.003482665835689119 0.0028050156778320653 0.003482665835689119 0.05842044776765226 -0.009412972567574743 0.0028050156778320653 -0.009412972567574743 0.03665732508983569" free_energy=-2688.01473979 pbc="T T T" config_type=melt 
Hf       3.00742004       3.98400994       3.57909001       3.21464764       0.80647172       0.82261661
Hf       2.80225001       0.97467703      10.71440005      -0.09107675      -0.25469542       1.26797214
Hf       0.75096897       8.64779005       0.29801095      -3.00665459       0.70241862       0.69442669
Hf       6.21448999      10.40789997       1.12053000       2.59311918       0.92795160       5.06997044
Hf       8.26367997       0.16685502      10.92949998       1.19897440      -3.89086498       3.12142201
Hf       1.45712002       0.57488696       7.57717996      -5.93702898       4.79669250       2.09331396
Hf       3.48325000       7.98324994       4.10847001       4.81502666      -0.64426194      -1.77909561
Hf      10.59419995       2.50439997       5.62291004       2.28939996      -1.23352479      -1.49806150
Hf       1.90772997       2.60345003       0.79808503      -1.83892032      -1.25295425       1.95644393
Hf       8.95507001       8.69797999      11.00829998      -0.27829694      -4.02535469       6.07328135
Hf       6.89193998       4.30834002       8.35684000       4.11460079      -2.92169714      -6.35793121
Hf      11.66770329      11.28039996      10.11719998       3.19340779       1.87321782      -0.56044356
Hf       6.07587002       6.25510995      10.72459998       2.69209083       6.13637443       5.45919317
Hf      10.07959994       2.14461001       9.18488003       6.06019139       6.58245751      -3.48175479
Hf       8.43045996       8.45909000       3.74698996      -0.58532693       2.04037918      -1.77856463
Hf       9.78428005       5.80860004       9.76807000       0.55052039      -0.14997257       3.26659026
Hf       0.36608996       8.87578999       3.78732003      -0.09342404       3.86347238       0.42183164
Hf       4.05729994      11.21289999       6.08394003       6.35747540      -0.83876147      -1.99341130
Hf      10.25709995       2.06927998       1.01930994      -1.97903454       0.75461021       0.95456386
Hf       9.11529994       5.96710004       1.16674998       1.78969849       3.95161262       2.05536230
Hf       7.88022005       7.47598000       6.81359003       2.22643155       0.86518586      -1.01843135
Hf       1.30914004       0.75567498       4.28737000      -1.75588282      -0.70698515       0.93972759
Hf       3.05988996       6.22200995       0.95048697      -3.76388160      -1.07461616       1.17764231
Hf      10.35740005      11.65311330       3.53733000      -0.84532775      -3.21107318       7.64491732
Hf       3.22223995      10.91870005       1.35082003      -0.14387821       2.49365223       4.02488211
Hf       1.09117001       3.65899000       9.71898004      -0.92739286      -2.88157875      -2.41530156
Hf       4.23390996       8.48286995       7.89123994       1.18505350      -1.69337148      -1.73453636
Hf       1.36335999       5.86425005       6.76554999       1.81291393       0.43699026      -4.59065092
Hf       6.31144996       4.91774997       4.79111004       1.49678986       1.91051156      -1.16797088
Hf       7.19734994       1.43243996       5.57643002       3.20402985       2.54205470      -0.98761380
Hf      10.61050001       6.02097006       4.44492994      -1.24107251      -0.58124843       1.95600444
Hf       5.07281995      10.22670003      10.28889998      -1.42140690       0.12382020       2.61056194
O        5.58596005       0.27635800       5.59627996      -0.86061230      -0.13661358       0.31215209
O        0.11980900      11.37389994       8.11710995       0.92291599      -0.44976831       1.85979945
O       11.38449999       8.06690004       4.96471000      -0.71134614      -2.05935088      -1.49392489
O        9.06858997       8.18743996       0.92765804      -1.48268277       1.24719881      -4.55242081
O        3.03643997       1.04182000       0.69860100      -1.35418898       1.01135161       0.88466554
O        7.78310004      11.91475427       0.51371099      -1.70514526      -0.25928633       1.42227976
O        2.39834005       1.97281002       8.98652997      -0.57437402      -1.40333313      -1.40697699
O        6.40539999       3.27896997       6.86452003      -1.02399845      -2.40240154       1.23850661
O       11.50489996       1.43437001       4.30717999       0.58865854      -2.06386069      -2.66101674
O        9.99435998       4.03489001       4.88200995       1.15769066       3.25171639      -1.60192207
O       11.98992134       2.43542000       0.55991099       3.73338920       0.97143425       0.46269137
O       12.12059274      10.91079995       4.53505995      -0.16700377       0.37192591      -2.12229510
O        1.12089004       0.28699897      11.15120003      -1.98785609      -0.80373631      -1.51272448
O        1.81803005       2.44003002       3.19677002      -0.04762133      -2.42429215       0.27207804
O        1.29391998       6.83889005       0.09473284       2.33044902      -1.21498577       0.79883988
O        6.67894001       9.09861000       2.52641004       1.15833366       0.97026092      -0.49131422
O       12.05663424       1.52201005       8.79302002      -1.67545641       2.05841906       2.72005191
O        9.93104994       1.85520999      11.34009995      -0.79691810      -1.23307204      -0.14062295
O        3.91390003      11.74012631      11.35839998       2.27815716      -2.21431451      -3.31433251
O        2.57946996       7.46989997       6.98886999       1.30039748      -0.34409105       3.13711428
O        3.62293999       6.13578998       2.72845004      -0.06938868       1.42094901       0.66836881
O        7.86536003       6.31007995       3.38207001       0.68732155       0.50627523      -0.48008689
O        1.68433994       4.73915996       8.37218003       0.24307799       0.27508214       0.07889798
O        8.39132000       9.30017997       5.48358996      -2.16006967      -2.97626632       0.19673951
O        5.91839996       5.67653999       8.99337004      -3.52672633       1.50084149       0.95834184
O        8.86544999       0.48648299       4.82127002      -0.90632622       0.83822222      -0.02400966
O        2.28172003      11.60141133       3.36300995       0.30383096       1.71492104      -1.78292458
O        5.08911002       6.73462997       5.02996994       0.26210562      -0.77004645      -0.72719342
O        0.16848897       9.76765003      10.84250000      -0.33608410      -1.47413176      -0.14594342
O        7.01760003       5.65476999       6.45668005       1.16056471       0.34947861       3.57146709
O        4.82940994       9.66365000       0.01705925       0.63554839      -0.05993963      -0.20736349
O        4.16994001       9.49389004       5.30780002      -0.45206168       0.12525038       0.69599525
O        4.93951997       3.77024994       4.05352998      -0.91142553      -0.47342904      -0.30009397
O        3.76261001       8.74060004       9.79147005       1.71447067       0.13983587      -2.73310440
O        9.75585999       9.84799995       3.01763995      -1.46049415       0.01059885       1.71430502
O       11.18179995       4.51709000       9.31047004       3.41972740      -2.06917608       1.19525566
O        4.91387002      11.41460004       2.29839999       1.54867689      -1.82452613      -2.81516794
O       10.24600004       0.20658096       1.94954004       0.35035718       4.93512669      -6.14121559
O        4.90937996      10.46560001       7.77407998      -2.51481659      -0.57072224       1.46357581
O        9.06685005       4.15647997       1.13705004       1.32306327      -4.79537346      -0.46329452
O        6.42142004       7.93710000       7.99075004      -3.75323381       1.48659677       0.42544239
O        9.43432000       7.30786995       8.69847000      -1.84936664       1.44389392      -0.48572052
O        2.42336005      12.14175861       6.05953999      -0.71887630       0.40503621      -1.20128070
O        7.85090000       3.26642001       4.95999998      -3.44834144      -2.39796374      -0.86624338
O        0.72179399       2.02472002       6.32775002       0.70218782      -2.12959448       0.39713623
O        8.62241001       1.24418996       9.41540001      -5.79299824      -2.52841766      -1.79696619
O       11.81373726       8.80801999       1.94151997       2.57790569      -0.25352140      -1.14536908
O        6.86284003       8.22585996      10.86810001       0.68120537       0.72344485      -0.83528669
O        2.76756003       3.01074994      11.10490003      -2.96975963       1.81860985       1.53906153
O        8.07406994       6.06732998      11.41680000      -2.52893650      -1.38148192      -1.75046294
O        2.35208000       4.22285998       1.76046996       0.59246092       2.35443096      -4.49776041
O        2.49622996       5.07383004       4.90826001      -2.88706943       1.63058219       4.70610144
O       11.86257826       5.44998997       5.86054999       3.07251077       0.48115006       1.80853765
O       10.71460004       6.09882002       2.47988994      -1.21035009      -0.03597384      -0.60012748
O        1.88203995       7.98400997       4.84225002      -3.95757563      -0.82211516       0.11698242
O        6.72140001      11.31149999      10.37750005      -0.12261460      -0.81877772      -0.89205139
O        9.92998004      10.86369997      11.12769997      -2.50500147      -0.26703111      -2.49249946
O        2.58357000       9.26514006       2.65258006       1.51610596      -1.95054414       0.44673889
O        9.81092999       1.85555006       7.17135005      -1.62126615       0.06819373       3.76572341
O       10.44139997       6.79811005      11.48070004      -0.99459695       0.25721078      -2.04819031
O        8.72750003       4.20256998       9.12632995      -1.60548606      -1.21475776      -0.12184043
O        9.36828005       6.80320995       5.73837003      -1.20876492      -0.11780852      -0.68826251
O        4.40991999       6.45928000      11.91651234       3.50441188      -1.05623583      -2.60931942
O        2.23211997       9.77671003       0.28510704      -0.75245619      -0.81801016      -1.95447692
96
Lattice="12.17698002 0.0 0.0 0.0 12.17698002 0.0 0.0 0.0 12.17698002" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.29265021 stress="0.03999372617733307 0.006389784913281392 0.007254949990592199 0.006389784913281392 0.034563929064417916 -0.008219535898248453 0.007254949990592199 -0.008219535898248453 0.049505533559961436" free_energy=-2690.29265021 pbc="T T T" config_type=melt 
Hf       2.91586006       4.22958999       3.95266001       1.36146361      -2.53285847      -2.38113815
Hf       2.62227003       1.06512994      10.57420000      -5.16409636       1.52612263      -0.45650818
Hf       0.09883373       8.64512003       0.20348598       3.04003207      -0.55277853       0.99769120
Hf       6.18317005      10.71379995       1.28905998      -0.85955347       1.17822263       0.26128949
Hf       8.15333004      12.14983522      11.13549997       2.07306300       1.77110031      -1.77578840
Hf       1.01672998       0.76845901       7.87159004       0.65737421      -2.09090748      -1.19111670
Hf       3.85029995       7.99040996       3.88803995      -3.12680170       2.04440642       0.65392154
Hf      10.69450004       2.51864003       5.22064005       0.34830954      -2.31728214       0.57917144
Hf       1.76709996       2.80308004       1.05538994      -2.80070149      -2.09267872      -2.98075395
Hf       8.79739998       8.69671998      10.64400004       4.94958186       0.96220513       0.72567139
Hf       7.14330994       3.88726001       8.09758005      -1.01791570      -1.65822815       4.01780070
Hf      11.49089998      10.94609995      10.36020005       1.96598351       0.93882710      -1.87767154
Hf       6.06157998       6.56424998      10.94180001       4.59982430      -2.05664809      -4.44895821
Hf      10.06369996       2.47509004       9.39371997      -0.72094985      -2.26269475      -0.67542187
Hf       8.47077003       8.07660995       3.71166004      -1.44456804       3.99986425      -2.08988443
Hf       9.84861005       5.68778006       9.34040001      -0.64295129      -2.15826389       4.29462833
Hf       0.47239303       8.91200996       3.99564999      -5.18036337       0.56246382      -3.29849623
Hf       4.61940995      11.16920000       6.18218006      -5.22324111      -2.35512754       1.27636978
Hf      10.41369998       2.38982999       1.04632004      -0.84383581      -2.13119966       4.03127589
Hf       9.38019999       5.91464000       0.88396996      -4.00882389       1.05226811       4.50649981
Hf       8.03522003       7.36852002       6.92262995       1.51927537      -0.92336792       0.91137451
Hf       1.46017005       0.72181704       4.55437002      -0.21669693       1.29702387      -2.14410010
Hf       2.95869003       6.05294005       0.71550400       0.47890823       0.64331897       2.20266080
Hf      10.24449999      11.59400004       3.69612003      -0.10565028      -1.14070765      -0.69999995
Hf       2.91096004      11.09910005       1.55793999      -0.64722920      -0.97284940       0.15470259
Hf       0.79169196       3.67877002       9.17803996       0.13373613      -2.77568112       4.70376890
Hf       4.47432001       8.23758999       7.54069996       2.51855705      -5.17800636       1.37956431
Hf       1.62619002       6.02049996       6.68035005      -0.47868145      -3.42301940      -0.59473342
Hf       6.18482003       5.48834000       5.02785995      -0.89334654      -0.31721486      -1.15052722
Hf       7.64112997       1.25581999       5.62485003       1.95316451      -1.27468425       1.70937709
Hf      10.75040005       5.94047005       4.53752000       0.10856955       0.97920667      -1.00018587
Hf       4.81808005      10.21339998      10.20029999       1.67292098       0.32328697       2.09369021
O        6.00074001       0.02955974       5.68954998       1.06032016       1.10222460      -0.95679206
O       11.92347003      11.35280000       8.49109000       0.75767258      -0.38518595       1.04815977
O       10.91709999       8.17216003       4.67803005       1.63900903      -1.75391548      -0.36935477
O        9.27167996       8.06512998       0.19379505       0.01955345      -0.13531745      -0.20887645
O        2.92586004       1.55171999       0.23431103       1.34691399      -1.33268951       0.12843756
O        7.36682000       0.02984894       0.76059597      -0.07954916      -1.48732928      -0.31959509
O        2.76984005       1.59158998       8.47725001      -2.79734338       0.01670853       1.74409888
O        7.23847000       2.02678003       7.45186001      -0.09066675      -0.53421549      -2.29717870
O       11.69500005       1.29521994       3.92930006      -0.10644740      -0.71281168       3.12744507
O       10.90170000       3.76817000       3.93241006       0.48867197       3.85534843       1.66737770
O       12.16831561       2.94347002       1.55105001       1.09798412      -0.46806546      -0.05845521
O       12.14110457      10.76469997       4.29565997      -0.25928089       1.48648239       0.56771888
O        0.93479802      12.07924039      10.89790005       0.68454092       2.42500285      -1.86032462
O        2.82793995       2.21937005       4.34148000      -2.35676214      -0.06220404      -2.29288303
O        1.56746994       7.23642999       0.10189003       1.34218965      -1.26437339       0.28367878
O        7.19941002       9.61378004       2.49395997      -3.51746145      -0.07069530      -0.45637366
O       12.13253124       1.81743996       8.99851998      -0.40630292       2.13671961       2.29528317
O        9.53590995       1.57050006      11.81619997      -0.60498047      -1.16569249      -3.44991706
O        3.83259998      12.04214103      10.23490002       4.17406217      -5.41479845      -0.91127062
O        3.34020005       6.56221995       7.47224001      -1.21424126       2.37170628      -1.84686944
O        3.61638005       6.37316004       2.93866998      -1.07034259      -1.99636539      -2.92165931
O        7.25435998       6.74626003       2.30823996       2.67687110       0.22135182       2.64672787
O        1.85891001       4.77898001       8.22147997      -0.08262043       2.33128343      -2.33376035
O        7.90977997       8.77530997       5.78279996      -0.05437278       0.47429976      -2.34630183
O        5.98454000       4.71500995       9.32251995      -0.25983067       1.14322877       0.52689014
O        9.04637003      11.84618298       5.39406996      -0.15194468       3.24512582      -1.73398491
O        1.65142998       0.06853545       2.56631997       1.30237567       0.41674512       1.04392897
O        5.43383998       7.17722003       4.70565000       2.78266275      -3.59693825       1.13302670
O       11.18869997       8.98235004      10.80879999      -0.38181872       1.24329126      -2.36496262
O        7.59494001       5.21233998       6.90456004      -0.47623720       2.32032184      -4.17874263
O        4.29343000      10.19579998       0.16783605       1.47938691      -1.24281131      -2.46774112
O        4.35560006       9.04810001       5.65784003      -0.39837864       3.16778890       0.52760849
O        4.49793994       4.00040997       4.88764994       5.86002035       3.74494177       0.71005300
O        4.95773004       8.10816002       9.49935003      -2.29824660       1.36546739       1.67498954
O        9.31994999       9.68946995       3.07259996       2.96604533       1.81770471       1.67883794
O       11.24080004       4.35681995       9.66996998       0.48754546       0.45737783      -1.06086906
O        4.64510995      11.85249699       1.92424998       0.68191123      -0.63805218       1.30956198
O       10.08449995       0.77279402       2.20460996      -0.77094911      -1.39554571       1.01079527
O        4.54128999      10.08060003       8.11363004      -0.15764830       4.39304882      -1.18488978
O        9.58416002       4.00785997       1.32003005      -1.60009908       2.08240929       0.27828817
O        6.27898997       7.30478997       7.59655005      -1.26071066       0.89547319      -1.47756130
O        9.07563996       7.42578994       8.80873005       0.02743387       0.51202899      -0.13586438
O        2.70761994      12.04934396       5.97194998       1.36828331      -1.44154786       0.15677910
O        8.51434998       2.71943003       4.64578005       0.06910661      -1.83510108       1.91689219
O        0.46925502       1.80328995       6.35146005       0.08169692      -0.85108534      -1.39772679
O        9.08239002       0.84021503       9.49118001      -1.18283510       1.28571995      -0.02840955
O       12.14237670       8.88449997       2.01041003       0.10072615      -0.14046193       4.47501960
O        7.04951006       8.33533997      10.62860005      -2.91063058      -0.55066335       1.20584712
O        1.21374000       3.54757999      11.24120005       1.64095982      -0.78493996      -0.84533618
O        7.60363997       5.64857006      11.67380005      -1.49803572       1.79716041       0.14077827
O        2.45490998       4.35593005       1.72662003       2.03420668       3.51856079       1.21438060
O        1.92415000       4.33683996       5.42642006      -3.06781154       4.47116085       3.86495193
O       11.48535106       5.91726000       6.60592995       2.21290378      -0.03864415      -0.69025900
O       11.02459995       6.30238999       2.62391002      -2.15338482      -0.37228344       0.60215355
O        1.73992995       7.57524995       4.55012001       2.92115105      -1.49459709       2.35719100
O        6.64021996      11.00050000      10.53019995      -1.85891943      -0.48177337      -0.13604026
O        9.41465000      10.80429999      10.26590006      -0.42586499      -1.78403350       2.64443758
O        3.08175997       9.49413999       2.93748004      -0.11997230       1.02199287      -1.04070735
O       10.34080005       2.55058001       7.56080002      -1.27923442       1.15641685      -2.64489548
O        9.96259998       5.70394001      11.42969994       3.65376117       0.23664197      -7.86921116
O        8.64601004       4.09496994       9.43078000       1.27969325       0.55835727      -1.12704210
O        8.85806996       6.48533000       4.98891005      -0.57307151      -1.14038298       0.28526791
O        4.73467005       6.01113002      12.04809996      -4.93298247      -0.33437618       2.93435777
O        1.12085996      10.25790002       0.12785403       0.15596128      -1.42931379       0.07871756
96
Lattice="12.16519215 0.0 0.0 0.0 12.16519215 0.0 0.0 0.0 12.16519215" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.91123506 stress="0.0472393467033669 -0.008916489321175346 -0.006844127499828764 -0.008916489321175346 0.049737735063322686 -0.0179276069111893 -0.006844127499828764 -0.0179276069111893 0.0434617479471337" free_energy=-2682.91835762 pbc="T T T" config_type=melt 
Hf       3.38263995       4.36798000       3.25935996       0.41119459       1.97437755       0.39160596
Hf       2.23527997       1.04728996      10.49690003       0.91277619      -0.48678171      -0.03477671
Hf      11.93873917       7.66658000       1.30245997      -1.58271619      -1.41912876       0.65319224
Hf       5.98526006      10.05319995       0.99794696       4.78379774       0.55136149       2.95986269
Hf       8.19077996      11.47364416      10.86390004       1.78867709      -0.32215824      -1.19234279
Hf       0.10902798       0.45587306       8.31681999      -1.65357429       2.02219248      -1.55727878
Hf       3.66506997       8.37267999       3.94029004       2.77024765      -0.88360160      -0.51449706
Hf      10.99040003       2.14416001       5.80878996       5.29159804       1.78636894       2.77871997
Hf       1.73104006       2.85128005       0.70875200      -1.53607026       2.57600083       0.74340843
Hf       9.36636002       8.05142999      11.21390004      -0.20684991       1.90788888      -0.80739488
Hf       6.59927003       4.61367005       7.65690004       2.77680630      -1.25452584       7.62177118
Hf       0.12197199      10.17919996      10.48700000      -0.40383938       3.48285808       1.81065015
Hf       5.97551002       6.91950996      11.02570001      -0.64873532       0.61266031      -2.53568153
Hf       8.74621003       2.16434997       9.22296999       2.30538342       0.60931346       0.57338496
Hf       8.36057003       9.22971997       4.16930003       1.11128092       0.55264532      -2.53737663
Hf      10.13670001       5.28842995       9.90214002      -4.95056705       3.07050306      -1.01089774
Hf      12.16206825       8.36998005       4.67139997      -0.86028607       1.52794240      -3.00253814
Hf       4.60640001      11.82907811       6.18275003      -1.95516451       1.41727720      -1.30216179
Hf      10.35119996       2.17033999       0.04062359       1.45575602      -1.00195331       5.58702934
Hf       8.28196002       5.21281999       1.40162003       2.65589960       0.66893888      -5.63506596
Hf       8.84723003       8.16539996       7.04064997       1.20693797      -3.25894475       1.32690377
Hf       1.64614003       1.06397999       4.18155001      -1.14433541       1.29035699      -2.82298550
Hf       3.32341006       6.63129004       0.84740198      -0.60391310       6.45033262      -0.02227406
Hf      10.25540005       0.11046299       3.61049996       2.15448763      -4.01650635      -2.93565258
Hf       2.80613003      10.87329996       1.18233004      -1.47041720      -0.48604487       3.27229734
Hf       1.11774004       3.60692996       8.94654994       0.87580068      -1.73932855      -1.85719661
Hf       5.04562001       8.61932999       7.41100002       2.02206311      -1.24344222      -3.90131893
Hf       2.28815002       6.28338002       6.22538003      -0.70522059      -3.47429921      -1.35711630
Hf       6.42683002       5.33731005       4.25661995      -1.29164011      -2.06761992       2.37109605
Hf       7.94917000       1.40198000       6.82587995      -0.92229560      -5.17245798      -1.86587925
Hf       9.95216000       5.53579003       4.34512002       3.95505072       3.87641443       2.34798428
Hf       4.92565005      10.50240004       9.88476995       1.19346172      -1.79138011       0.87387525
O        6.08331005       1.24684996       6.59656997      -0.79333425      -2.36710524      -2.45130261
O        0.01095877      10.59109998       8.53605001       0.68291204      -0.38435857       2.16267383
O        9.43912003       7.62320002       4.21485004      -1.09412871       1.12566030       0.41395693
O        9.80269006       7.41479994       0.70798195       0.59723355       0.58943831       3.81364209
O        1.78190005       1.04331997       0.44130098       2.22690998      -1.32673437      -0.04003724
O        7.51964005      11.34927320       0.50908799      -1.14690360      -0.62513679      -1.16748462
O        2.59116999       1.70563999       8.69217006      -3.86552712       0.87694621       0.58410800
O        5.84536996       3.09085003       8.44203996       1.65384914       1.36193584      -0.79628332
O       11.88530210       1.06198003       4.17065998      -4.17462186       0.58110619       1.09270840
O       10.84690003       3.85154996       4.80367003      -0.64160522      -0.34432649       0.61940248
O       12.00502815       3.12154999       0.15150603      -1.62398573      -0.63733667       0.51850432
O       11.57020002      10.30230002       4.86394004       0.85735103      -1.47460991      -0.26786273
O        0.37765294       0.40834402      10.50870003       0.04802166      -2.62413259      -2.19110276
O        1.80195996       2.67890998       2.80024999       2.41494035       1.20005362       0.28928113
O        1.50576004       7.20990003       0.62571702       0.99196726      -1.60274380       0.03579753
O        6.88931997       9.50753002       2.80966001      -0.22006101      -0.37971516       0.05230439
O       11.63686211       2.39692995       8.89045004       3.11558205       0.99659942      -0.25000442
O       10.09149999       1.18837006      10.50940001      -4.08360317       1.69737551       1.00905327
O        3.56339001      11.91919615       9.96179995       2.69990839      -1.22996452      -0.00468944
O        4.22219003       7.36377998       6.12272004      -3.77797217       0.00645227       0.00859778
O        4.18367004       6.49091004       2.92004002      -3.39580951      -1.87821611      -1.63643346
O        8.19403001       5.44900002       3.25612000       1.40970986      -0.82341399       2.19429419
O        1.79753001       4.46460995       7.08592005      -0.09951465       1.80522333       2.63423011
O        9.28387004       9.79860000       6.26914005      -2.07133836      -1.22608454      -1.03032793
O        6.59858002       6.03020996       9.33642002      -1.53641209      -0.02488055       0.75397474
O        9.45639996       1.39368006       5.19342004      -4.74890589      -3.60116054      -2.36076329
O        1.92556999      11.82772218       3.01269998       0.93659464      -1.63407274      -3.14475911
O        5.99855005       6.98170000       4.01615997       0.56273409       4.61055034       0.96104922
O       11.74389999       8.88941003      11.89230001      -0.39972234       0.41785740      -3.17869369
O        5.73445005       5.10580998       6.16817005       0.07825616       1.06140053      -2.59054105
O        5.00590005       9.48240999      11.67603610      -0.62629279       0.12897908      -1.78349415
O        4.18522998      10.40309995       4.95913000       1.59118914      -1.16899355       1.30199200
O        5.18758002       3.81524002       4.09286004      -2.93504253       0.40612377      -2.96453710
O        4.98744996       8.49948996       9.18707002      -0.79202312      -0.49964813       3.75241378
O        9.57955002      10.28809996       3.18410000      -0.97271568       2.34059183       1.32898423
O       11.76629720       4.72694003       9.39130997       3.70409489       0.65302645       0.05636355
O        4.69810001      11.29374117       1.45084004      -2.18111364       1.53921630       0.12059518
O       10.71090000       0.46786100       1.70487005      -1.86920995       2.37945820      -0.09794872
O        5.12607001      10.51699997       7.83316005      -1.59460754       3.26335699      -2.42206932
O        8.98254005       3.35386002       1.44803997       0.59493333      -0.41334161      -2.59001555
O        6.90217006       8.17139996       7.04658999       1.63330706       0.14734824      -0.48973454
O        9.65853995       7.24158999       9.35787005       0.44825138       0.03750608      -0.11979385
O        3.03959004       0.56892005       5.18753002       5.93706694      -1.25859121       5.16572396
O        8.76555998       2.99638001       7.18774004      -0.72513085       1.05210024      -0.12059085
O        0.63170595       1.34545006       6.52280998      -1.21900619      -0.21103025      -0.01040411
O        7.34795002       0.52228004       8.98373005       4.11877142       4.01719841      -0.19341356
O        0.17829500       8.93606999       2.44826998      -0.12516154       1.97343780       2.17378769
O        7.42277994       8.26873998      11.25310006       0.50058964      -0.76654696       0.55091285
O        2.03982000       3.17570005      10.91110001       0.12584827      -0.32849283      -1.18748654
O        6.69713998       6.03142003       0.74319701      -1.31251271      -0.47985621      -1.71448853
O        3.11531995       4.86065994       1.09249995      -1.07953552      -6.50715521       1.63050315
O        2.23001999       5.19914997       4.51505000       1.14328047       0.32247703       0.60496619
O        0.69490096       7.29272005       6.31162005       0.05884763       0.65328167      -0.22670096
O       11.72822915       6.52945996       3.46466996      -2.66994781      -0.55810970       0.53785789
O        1.85234004       8.12330000       4.03586004      -0.04501053      -0.44801408       2.98273724
O        6.98067995      10.46240004       9.86175997      -1.56723103       0.19673552       0.66039586
O        9.91908005      10.52389995      10.72550005      -0.02103331      -1.58687707      -0.04219676
O        3.23912997       8.77680999       2.14601994       1.26845759       2.91534209      -3.10571942
O       10.39749995       0.80767995       7.76223004      -2.73814686       0.23690004      -1.35456784
O        9.47199002       5.64050995      11.68169997      -0.40455193      -2.17762996      -0.27766890
O        8.65378997       4.30429997       9.09830001       0.47881587      -2.63710571       1.42354194
O        9.74779998       6.28011999       6.33047999      -1.49698248       0.57409117      -1.05309498
O        3.85194995       7.22012001      11.09693220       2.98889431      -2.78562541       2.77852723
O        2.22962997      10.62200006      11.53828415      -2.55521082      -0.91601918       0.23198385
96
Lattice="12.15729267 0.0 0.0 0.0 12.15729267 0.0 0.0 0.0 12.15729267" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.83767112 stress="0.05658470136378113 0.006547158505385177 -0.006080974964629818 0.006547158505385177 0.019633278885503508 -0.004382175322527338 -0.006080974964629818 -0.004382175322527338 0.037370046718135215" free_energy=-2686.83767112 pbc="T T T" config_type=melt 
Hf       2.98327999       4.67487998       3.14913999       0.53764750      -2.83296168       2.61506458
Hf       2.77762006       1.10814999      10.38089994      -0.98607994      -0.38205283       3.08781485
Hf      11.29220003       7.05002995       1.93414004      -1.33902836       1.69428875       2.37741198
Hf       6.13712996      10.02450004       0.86751000       1.26935683       0.88382678      -5.90886027
Hf       8.48439001      11.23749999      10.19280000      -1.59448595      -3.14762134       4.23040488
Hf      12.03957166       0.60689995       8.44010999       5.38004713      -6.12000196      -2.44034246
Hf       4.31415998       8.22461006       3.63792005       0.10230502       1.90056917      -1.50318838
Hf      11.10580004       2.36064996       5.62365005      -0.37642652      -4.64411544      -0.51960971
Hf       1.98808997       3.17642995       0.43326804       0.17717841      -8.32313162      -0.07273154
Hf       9.58387999       8.32193004      12.05697762       0.93115674      -0.40581735      -3.63378230
Hf       7.04426994       4.78816005       7.98355003      -1.87420005       1.58490756      -0.97586844
Hf      12.12398169      10.57300000      11.10949999      -1.13859572       0.48499024       2.03149878
Hf       5.91188001       7.54904000      10.46719995      -5.31907581      -5.03454849      -2.00607641
Hf       9.28095005       2.07858995       8.88332002       1.51612849       0.46455741      -0.48205535
Hf       8.66854004       9.27222002       4.25669999      -1.67315185       2.58644073      -1.43996451
Hf      10.06759995       5.73323005      10.16280006      -0.97610350      -0.80910090       0.32620630
Hf       0.67901701       8.42110996       4.97551998       0.35510577       0.59720742       0.94568420
Hf       4.14978997      11.43720006       5.59416996       2.79199990       2.37611572       5.77982821
Hf      10.28099995       1.88777006       0.39914702       4.39980088       2.11202158      -5.70000034
Hf       8.34229995       4.87545002       0.86778804      -4.06725911      -1.12141205      -1.78025450
Hf       8.83809002       7.51678999       7.40987000      -3.11599489      -0.26246079       1.86016624
Hf       1.49951002       1.25493994       3.88668002       1.85912230       0.69537821      -0.88061059
Hf       2.77739004       7.13226005       0.97116794      -0.79034730      -0.15058061      -4.75792662
Hf       9.82552005       0.41707295       3.40345998       0.37818021       2.97078227      -1.78485706
Hf       2.93886004      10.76240004       1.42665003      -1.66963980       4.57379466      -2.36268793
Hf       1.32976005       3.68456005       9.21646995      -0.02145034       2.47101840       0.02043063
Hf       4.99886004       8.59835004       6.77732996       0.28146589      -2.73718268       0.17056925
Hf       2.18529998       5.76958996       6.32700001       6.57095464       0.43075544       1.81446510
Hf       6.20746002       5.72243997       4.10254005      -0.57784793      -1.63887792       4.05582162
Hf       7.92179998       0.51668603       6.54203006      -0.47653037      -1.27991436       0.18125400
Hf       9.33740997       5.63929004       4.97292999      -0.63670843      -1.98828584      -0.31498089
Hf       4.89187999      10.30340000       9.53461001       1.41601006       5.21456539       1.02278293
O        6.03867996       0.16518503       6.17681003       0.40670333      -0.45454662      -0.38616832
O       11.87693565      10.79420000       9.26242999      -1.56586424       0.66012909      -2.28155222
O        9.49237995       7.56351995       5.18721005      -1.75704699       1.15831922       1.95674327
O        9.51219002       7.92401006       1.74783002      -0.66754226       0.98853585       0.88357951
O        3.11872001       1.29896004       0.22868500      -1.56777914       1.88157297      -0.73376112
O        7.15042001      11.10339995      11.53447372       0.99332420       0.57617361       1.67169812
O        1.75511005       1.84796003       8.78969002      -2.74000529      -0.36469075      -2.83571217
O        5.30303003       4.44995997       8.10271995       1.87456321      -0.15524158       0.00273860
O       11.74868570       1.75256006       3.53024996      -1.87835110      -0.87492061       2.87361388
O       11.08429999       4.06041005       6.22526000      -0.35454655       1.09288868      -0.88035354
O        0.24718402       2.24604000       0.49868400      -0.95129046       2.03423498      -0.61766613
O        0.39979306       9.85156996       6.10658002       0.03398546      -1.06816432      -1.37831063
O        1.02395004       0.06822454      10.60589994       1.01737600       0.21437434      -0.13260977
O        2.22674006       2.94029995       2.76753996      -1.23493075      -1.94792975      -0.91079764
O        0.93591301       7.41653001       1.57962001       3.24572654      -1.46427604       0.62215784
O        6.63613005       9.59634000       2.56205995       1.64930070      -2.53876806       3.59203019
O       11.23339994       1.62511005       9.59340001      -3.86653414       4.58853742       3.29224268
O       10.17060006       0.12776695      11.96700004      -0.14062465       0.32285742      -1.19667640
O        4.32445003       0.31232498       9.84729996       1.45466739      -3.27575423      -1.64181118
O        3.88653997       7.09546005       6.44630001      -0.80238183      -0.22695997      -0.43963357
O        3.35438998       6.52320996       2.76069006       1.80504151       2.65399645      -0.04268122
O        7.82252997       5.39705003       3.28786005       1.23071189       0.01586992      -1.53846278
O        2.03702004       4.98140994       7.99096999      -0.78555261      -2.34383350       2.56036403
O        8.53558996      10.58550001       5.64953001      -0.14848806      -1.25236925       0.26378863
O        7.02238001       6.62604996       9.19743005       1.19512594      -2.50231513      -1.37450539
O        8.95638996       1.23856005       4.90292003       1.10191068      -0.21092792      -0.18442699
O        1.68520999      12.05592261       2.60123999       0.79634863      -1.61821848      -0.12686564
O        6.06453999       7.91642002       4.62584998      -0.54498528      -2.89239205      -1.56760287
O       11.81070005       8.17951003      11.97830000      -5.19873431       0.04510479      -0.01225642
O        7.06556004       4.84567000       5.73916998       0.17809716       1.59877590      -0.83696807
O        4.65130006       9.92261998      11.45070000       0.34125746      -1.53825005      -1.63290175
O        4.34522003       9.76466003       4.92815006       2.82161614      -0.38984869      -0.62957434
O        4.83567002       4.47861994       3.33753001       2.18757134       0.62070461       0.23080842
O        4.87005996       8.56356000       8.81388996       1.88959092      -2.76053841       1.28480668
O        8.81513000      10.99819997       3.16724998       1.78589255      -0.83376872      -0.20269763
O       11.77125073       5.19835002       9.85225004       2.32879536      -1.70281942      -0.27730881
O        4.93828997      11.23000003       1.43789005      -3.73297621       2.29490905       1.57954481
O        9.73218997       2.01991995       2.04921003      -2.81536322      -2.55407615       7.22763948
O        3.93445004      10.17019996       7.51714997       0.61771742       2.86671022      -1.85887401
O        8.96970998       3.32202995      12.00722767      -0.25222546      -0.23603742       1.54113349
O        6.84861996       7.55613002       6.92436001       3.33520044       1.31476748       0.61452755
O        9.64969994       7.67636005       9.56875000      -0.21994596      -1.67509103      -1.40266309
O        3.29199000       0.61867502       4.71582003      -1.92890358       1.03151020      -0.77978598
O        8.38365006       2.40023994       7.19828995      -1.07023525       0.84283629       0.11778729
O        0.50885905       1.24571000       6.05000995      -0.10439913       1.44641421      -0.26169780
O        8.09957996       0.44688895       8.89222001       1.07153647       2.86650840      -1.00027420
O       11.40936764       8.39550999       3.55790999       0.27219559      -0.42689664      -0.68466123
O        7.24243004       8.20130003      11.39540572       4.18580609       3.07609692       4.07270572
O        2.74094005       3.22849003      10.46050006      -1.77704830       1.42012875       2.21425760
O        6.89646997       5.43546999      11.82218662       2.28820743      -0.25110145       2.56994952
O        2.45223000       4.88094001       0.83295800       0.91431843       4.97610190       2.46683140
O        2.78826997       4.38468005       5.18958000      -0.81002242       0.17713298      -3.39210902
O        0.64916405       6.61691995       6.08668000      -4.13877555       3.88154929      -2.43091942
O       10.29509997       5.78355006       3.38056998       2.33446806      -0.50734908      -1.33060598
O        2.70241006       8.46045996       4.43681004      -5.27092546      -1.28854761       0.46498840
O        7.06013995      10.47520005       9.17655003      -1.99984796      -2.04812286      -1.02379234
O        9.85481997      10.09399999      11.58129996       0.03762687      -0.18292845      -1.88396216
O        3.48700003       9.00602005       1.80857004       1.24785675      -3.34117213       1.12981635
O       10.38170002       0.77737705       7.35402998      -0.90876078       1.65342746      -0.57421005
O        9.76434005       5.83378995       0.12898705       2.46217408       2.39800503      -1.85271536
O        9.30927994       3.89526003       9.68327996      -1.22531820       0.63677328      -2.18489713
O        9.22296000       5.66578006       7.10370002      -0.70237437       2.15662598       0.90021633
O        3.66051997       7.03191996      11.12722265       1.00496806       0.73024744       3.86164633
O        1.47494998      10.20560005       0.19571102       1.71856359       0.54288232       0.57124995
96
Lattice="12.14155668 0.0 0.0 0.0 12.14155668 0.0 0.0 0.0 12.14155668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.37999904 stress="0.06147255549192945 -0.006716397374858012 -0.0029252680192398428 -0.006716397374858012 0.03965532892264758 0.0028873452401833974 -0.0029252680192398428 0.0028873452401833974 0.04085197411463814" free_energy=-2692.37999904 pbc="T T T" config_type=melt 
Hf       2.63665996       4.44187001       3.34574994       0.05434926      -3.11601232       0.79192072
Hf       2.73715004       1.05425003       9.96132005      -1.55790701      -1.34446209       2.07652512
Hf      11.60680003       7.00936997       2.70727004      -4.70073100       4.84367168       1.29370896
Hf       5.98678002      10.15919999       0.19507305       2.80983493       1.84326122      -1.94756633
Hf       9.00385000      11.64394469       9.98629997      -2.18151257       0.86281767       0.89878351
Hf      11.56701773       0.51682697       8.73618999       0.22465801      -0.89175521       0.20759230
Hf       4.80486006       8.29619006       3.17842994       0.88684923       4.30062732      -0.24342410
Hf      10.77659996       1.82670995       5.75295002       1.72534108       1.30820057      -2.73741428
Hf       2.09286999       2.59599000       0.95097905      -2.12687310      -1.31274583       0.67757822
Hf       8.98532005       8.73654999       0.35609802      -1.52037779      -2.56568044       1.77906280
Hf       6.81642995       4.34489005       7.06583998      -2.34654733       1.99096138      -0.95667308
Hf      11.58613473      10.66090004       0.21719302       1.98241036       1.62173949       0.07907947
Hf       5.63749997       7.28399000      10.72020000      -3.07219141      -2.13812935       0.47835392
Hf       9.46678000       3.43814998       9.31505000      -0.03853710      -5.42324348      -0.73776647
Hf       9.66964004       9.22131002       3.61574004       2.23115256       0.52483519       3.23779527
Hf      10.46420002       6.19515001      10.34080003      -0.45980826      -3.36917090       0.50927108
Hf       1.37900996       9.28647995       5.24093002      -3.17137460      -2.00309070      -0.76915183
Hf       4.70466004      11.41369998       5.53814998       3.15143497       0.22792511       0.33063405
Hf      10.34000003       2.20379003       0.42808701       0.87246510      -0.35905437      -2.81958398
Hf       8.10333005       5.53869999       0.56609498       0.72011249      -0.92938582      -3.99260440
Hf       7.54014006       7.29532002       8.29496995      -2.20894904      -0.76113492      -2.15656927
Hf       1.43650994       0.41380501       4.52773000      -0.95592448       1.93033042       0.50108591
Hf       2.77594997       6.67068998       0.90708198       2.12573905      -0.48277375       0.17969545
Hf       9.95044000       0.25544305       2.72820997      -2.55982836       7.73002606       2.80222516
Hf       2.95606996      10.93749999       1.16905998      -3.04348771       1.66336129       0.22535807
Hf       0.95000299       4.21036003       9.32395001      -4.42447075      -0.99589453       4.10555224
Hf       4.99258006       8.27171001       6.11249005      -0.45373489      -0.18150729       2.92333686
Hf       1.97887000       6.17024003       6.50969003      -1.69464241       1.60020647       0.90829286
Hf       6.12248000       5.34810002       3.38758003      -4.23270511      -2.01367950       6.67944877
Hf       8.44132003      11.24440006       6.72721998      -0.91050074      -0.84737803      -5.93608855
Hf       9.40101004       5.55182004       5.10866998      -2.29137483      -3.27392842       0.17724774
Hf       5.36286998      10.34810002       9.21387004       0.70406436      -0.39995966      -2.93453957
O        6.62181998      11.94514065       5.72951002      -1.32057982      -0.41547274       1.38268473
O        9.16608002       1.43702997      10.26189995      -0.95368109      -0.74035620      -0.24380953
O        9.78575994       7.17648999       4.22700003       0.72240175      -0.46766402       1.33962537
O        9.11713000       8.05964995       2.17311002      -1.80638780       0.34393497      -2.53554668
O        2.34289998       0.97972795      11.98052273       1.89882378       0.59922110      -1.24070279
O        7.45523998      11.40819998      11.17199996      -2.48328233      -2.32647290       0.89104206
O        1.36890005       0.34154697       8.71233997       0.52084980       1.33523790       1.46725595
O        4.95610998       4.00224998       6.84583995       2.82079486      -0.08714711       0.24253944
O       11.41620005       0.95938404       3.68214998       2.12917586      -0.31261365       0.58544231
O       10.11259996       3.47637998       4.90372997      -0.13420105       2.34032228       1.19371723
O        0.24181901       2.62677006       0.54019898      -1.99207228       0.23253507       1.49739307
O        0.95606005      11.08289999       5.77650003       0.52672032      -0.36140358      -0.72597960
O       11.04269663      11.71383866      10.33820004       0.94457471      -1.51486103       1.56902481
O        2.17289997       2.47245002       3.01247004       0.10714182       2.60765076      -1.53455859
O        1.14078995       6.62784000       2.28730998       6.64179145      -1.59691208      -2.30447962
O        6.14829999       9.07566003       1.71917000      -1.38235125      -1.47425794       3.00998029
O       11.18379997       2.69707999      10.43160006       0.50180386      -0.00197049      -0.74353897
O       10.84270006       0.29668804       1.02659994       1.73920795      -0.13177858      -2.44917280
O        4.14991997      11.79629670       9.83422005       1.10413895      -0.15557380      -1.07814215
O        3.46037000       7.06006995       7.34596998       1.28571816       0.17366820      -2.26717265
O        4.19419998       6.73810003       2.39951994      -0.99940307      -3.44144986      -1.91349855
O        7.47706006       5.55594999       2.25994995       3.00370468      -0.16154576       0.63319189
O        0.77711305       5.23905997       7.86876999       3.24500870       1.77388874      -3.59680967
O        9.04954997       9.76131000       5.33212998      -1.09240926       0.61506139       1.00577849
O        6.47361006       5.60269000       9.04226006       2.27826947       2.48818245      -1.44666434
O        9.71360995       0.26170300       5.30274001      -2.01890218      -0.20937791       1.13889428
O        2.00651997      11.98583065       2.72223001       1.09837079      -2.79502560      -2.98183852
O        5.85128000       6.88021003       4.63235003      -2.25669860       2.25832620      -1.11992228
O       11.43030004       9.10134003       1.48246003      -0.34210935       0.76113678      -2.36437725
O        7.38881996       4.86388004       5.03955004       0.08467041      -0.57532403      -1.81908523
O        4.96439999       9.29506002      10.87259997      -0.72865240       1.04799872       1.15845750
O        5.74523006       9.52980998       4.70403002      -3.76897362       0.16300729      -0.81762882
O        4.54904997       4.11923995       3.20854003       0.62497376       1.16386720       0.68542683
O        5.53989994       8.17275996       8.96382998       0.57158027      -1.40114759       2.28165019
O        9.09858996      10.85490001       2.48472999      -1.33840374      -6.02379331       0.48899999
O        0.14304296       5.68428005      10.40480000       1.57983992       0.69974005       1.09242471
O        4.78234002      11.47119997       0.68981902      -1.42526629       0.72964889       0.85920560
O        8.57194994       1.81050000       1.70379005       5.32940851      -0.20419109      -1.00333343
O        4.08702002      10.31850000       7.05303003       1.54998358      -0.41768494      -0.03921767
O        9.01903994       4.20072995      11.16809997       0.29025967       2.05412742       0.66594793
O        6.43434997       8.91467998       7.24805998       2.45591342      -0.74584635      -2.48794047
O        9.11215998       7.22962995       9.45820005       0.32815736       1.13049013      -0.39260461
O        3.31350998       0.54757704       5.06062001       1.84024062      -1.38023661       0.48842344
O        8.44038998       3.31676003       7.41297000      -0.56432150       0.00248052       2.59819567
O        0.73606500       1.70537003       5.74707995      -2.60911487       1.04674045       1.15559744
O        9.91951995      11.31693566       7.93124000       2.37277857       1.24411917       2.58649419
O       11.93015967       8.79073994       4.08050001      -0.70749476       0.47525973      -0.84223926
O        7.12488996       8.33290005      11.59069996       3.16277527       0.91469373       0.28131191
O        2.25397995       3.00277998      10.26139996       0.80890691      -0.17917142      -1.31465020
O        6.35766997       6.02874998       0.06838113       1.38809890      -0.82145231      -0.99180542
O        2.57852995       4.52164004       1.26732002      -0.07093470       2.26172995      -0.47925699
O        1.70250001       4.77974998       5.08668004       1.57351588       1.55741188      -1.13383916
O        0.78973699       7.84125006       6.31581001       1.04723917      -1.75255955       1.02693232
O       10.72490000       5.48180005       2.51682996      -1.33057222      -2.57449350      -0.42569726
O        3.00636004       8.27447998       4.75735998       3.45107880       0.56712380      -1.22727708
O        7.52589996      11.06630006       8.51164004      -1.70911568      -0.21226445       1.49963165
O        9.63363996      10.45610002      12.00369999       0.95615448      -0.81240202      -2.05241193
O        3.07328005       8.99240003       1.52785003       1.22658121      -1.39992909       0.71450077
O       10.60869996       1.81898003       7.76353997       0.09176667       1.32537430      -0.12279733
O        9.67371996       6.73722001       0.05815757       0.41096314       1.17518585      -1.97305243
O       10.82560001       4.55584997       8.69516999      -0.73585102       2.25252492       1.50050559
O        8.26856996       6.34102001       6.70043996       0.16024782       0.27858706       1.73441354
O        3.77585997       6.31285002      11.29280662      -0.43153329       2.49954002       2.32631017
O        1.70833002      10.81050004      11.84979872      -3.20825199      -1.46341465       0.93688532
96
Lattice="12.12853974 0.0 0.0 0.0 12.12853974 0.0 0.0 0.0 12.12853974" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.68492065 stress="0.03274278752351646 0.012505486286521653 0.004210778338927064 0.012505486286521653 0.03611422702642398 -0.008301106605437243 0.004210778338927064 -0.008301106605437243 0.022308697372049432" free_energy=-2686.68492065 pbc="T T T" config_type=melt 
Hf       2.31375995       4.50321995       3.45375997       0.91226451      -0.95782769      -3.46357255
Hf       2.75117998       1.33735004       9.79845999      -2.98270123      -2.17618044       0.84272631
Hf      11.77099876       6.99039000       1.84931001      -0.91745606       3.19100126       1.32139478
Hf       5.59516997      10.63170001       0.08495060      -4.77576827      -3.06916782       4.90243302
Hf       8.67766006      11.36369995      10.34880000      -1.53459793      -1.84983142      -1.38053586
Hf      11.63652673       0.41848495       9.02768001       0.92713756      -3.41310654       3.41669562
Hf       4.77864005       8.97221001       3.12217006      -0.35208448      -3.57280811      -2.44227709
Hf      11.66249999       2.27918003       6.28728000      -3.07347187       0.82932544      -3.13962345
Hf       1.76101000       2.38999995       0.98203197       5.13840179       0.87551627      -0.15297146
Hf       8.54160004       8.28805995       1.27133998       0.03604964      -1.15762079      -4.03816467
Hf       6.56467001       3.61090000       6.89397005      -0.66454796       7.14576173      -2.99363502
Hf      10.83580005      10.56019996       0.20292806       5.38801903      -3.41359917      -0.29384507
Hf       5.62430006       7.85284003      10.72040002       0.43901234      -1.66522850       2.66563851
Hf       9.17145997       2.29697005       8.97516998       1.63157214       4.95373331       2.90348287
Hf       9.80572001       8.97483002       4.39056001       4.36387707       3.02446781      -0.25516531
Hf      10.41699999       6.48216004      10.37779995      -3.01757004      -2.36077008       1.16280934
Hf       1.36561002       9.29325998       4.83465001       0.79250623      -2.09076724      -1.01609693
Hf       5.15658002      11.73805570       5.75657003       0.38023460      -4.29756874      -1.54089362
Hf      10.40869995       2.09938000      12.08527166      -0.68105491       1.80093952       2.91407067
Hf       7.36283999       4.76498998       0.06278145       2.80892642       2.45342421       2.47355977
Hf       7.94696005       7.37763002       7.64780004      -0.07970987      -0.76532637      -0.67901801
Hf       1.72771995       0.46915302       4.47011996       5.13102599      -2.24697484       0.67590123
Hf       3.55902999       6.33435001       0.94705399       1.90444048       1.46011610      -1.26322614
Hf      10.63359995       0.68936097       3.31066006      -5.57650700      -5.02745746      -0.11958669
Hf       2.22566006      10.53509995       1.53477004      -1.50842335      -1.53599708      -3.05622675
Hf       0.50239298       4.42450998       9.33128999      -3.41005213      -0.60514770       1.96837376
Hf       4.85551001       8.19483005       6.01550004       0.43900186      -1.24578005       0.93716414
Hf       2.07612996       6.16221996       6.69402998       1.65496110       4.31623132       0.56644751
Hf       6.04281994       5.30366998       3.45111000      -1.23794732       3.13290625       2.07031535
Hf       8.91872000      11.70410004       6.65915995      -2.47483614       0.35755071       0.06370039
Hf       9.50827995       5.69153995       4.81696999       1.43249152      -0.52155801       0.98727072
Hf       5.58865998      10.68670003       9.11900998      -2.87473896       1.04829691      -3.03577054
O        7.05834997      11.77205879       5.46647998       2.60039396       1.54591610       2.45467385
O        9.52337998       1.00833004      10.55519997      -2.92811587       0.49333347      -1.78541513
O       10.77709998       6.46755995       3.48180006      -3.62671824      -0.74640612       1.22713908
O        8.43120995       8.32008997       3.26475002      -0.63508180      -0.72028480      -1.91147746
O        2.08865001       1.06656001      11.63230005       1.89715059       0.81870877      -0.34772855
O        6.69904004      11.56859999      11.02749999       2.48327953       1.16804080      -2.24097057
O        1.35090004       0.26267203       8.89714005       2.84888994       1.10012184      -0.80115414
O        4.84729995       3.84697002       6.15066995       3.40558268      -1.42693090       1.91302885
O        0.26891495       0.77159005       3.34357995       0.05348702       2.37432893      -1.74933022
O       10.95920006       4.01980996       5.63186996      -0.11168404      -0.93113624       0.57726469
O        0.03696209       2.49271995       0.58390902      -2.21712995       1.24966027      -0.24474629
O        0.65506595      10.90629997       5.33794996       0.31689004       3.65868215       2.29472445
O       11.73229998      11.98474778      10.78749996      -2.23684153      -1.70627554       1.75009738
O        2.26901000       2.37886001       2.86382003      -0.96074839       0.62745604       1.06210265
O        0.99993904       5.96899000       2.60051999       4.86067447      -2.90364958       0.62047046
O        5.75817003      10.06660005       1.93552998       1.62184289       1.35603297      -1.61114281
O       11.22720003       3.01012006      10.00440005      -1.47000274      -2.79786508       0.65776025
O       10.60839999       0.05837842       0.94253599      -0.10660143       0.40821878       0.24411955
O        4.28728004       0.12253100       9.13180001       1.59821556      -0.10467252       0.31552550
O        3.88458996       6.85026001       7.16630999      -1.02619208       0.88860833      -1.40842021
O        4.83689997       6.80314003       2.20703996       0.55051700       1.36578989      -0.63138114
O        7.26183994       4.75328995       2.00668994      -0.69931665      -0.13273988       0.07472517
O        1.88159000       5.10709000       8.30815002       0.38445640       0.77955834      -2.90554454
O        9.70184999      10.27989995       5.97483996      -0.05111042      -3.26240943      -1.37076329
O        7.43359001       5.50233000       7.68761003      -1.52406065      -2.92959661      -0.93244684
O       10.08340002       0.78792403       5.59607998       2.07831049       2.59736786      -0.92699238
O        1.83078997      11.17249995       3.29943995       1.86441153      -3.85234783      -2.92107782
O        5.67789995       7.00534995       4.57585002       0.06587432       1.13683618      -0.74348260
O       10.58960003       8.49609994       0.75101495      -1.87242007       1.19398289       1.84717371
O        7.63700006       4.94030002       4.89680999       0.14911846      -1.00459103      -0.33104049
O        4.46402997       9.70060002      10.50839994       4.52597820       1.39951630      -0.15793830
O        5.07670000      10.45520004       4.23566000       0.77324757       1.77399963       3.17115998
O        4.16768002       5.02709003       3.53446994      -0.24855791      -2.61461440      -0.48207686
O        6.68751999       8.00155995       9.01086003      -1.87848338       1.22955623       2.97279013
O       10.08920001      10.70070000       3.27748001      -0.35131648       0.03128100       0.65213866
O        0.19084403       5.99753998      10.32189999      -0.30553409       0.61499178      -0.40261967
O        3.79123004      11.42040003       0.91310803       2.08098271      -0.17023882      -1.77211068
O       10.04619997       1.82818003       1.99737001      -1.48338729       3.77769825      -0.17169848
O        4.87996005      10.07800003       7.15309000      -0.04405121       2.31872556       1.58806399
O        8.97827998       3.74674001       0.02506023       2.66620036      -4.72840050      -1.55619930
O        6.67370000       8.47456996       6.56214994       1.48083485      -0.54912325      -0.34796974
O        9.48412002       7.52791997       8.88637003       1.30990436       0.31944421       1.71532542
O        3.82798994       0.64488998       4.98440000      -1.88891574       0.62903093      -0.06017965
O        7.52640997       2.23333997       7.91538000       1.18557286      -0.90946000       1.01296678
O        1.26122999       1.77216995       5.68209995      -2.93122869       4.35811956       4.58881109
O       10.10319998      11.30289995       8.48915999      -0.54477265       1.10692821       0.91285980
O       12.06607594       8.76841004       3.72095000      -2.50204137      -0.73876895      -1.05923768
O        6.55805001       8.63788002       0.19791096      -0.42300160       0.16782285      -2.20623558
O        1.66204002       2.99937005       9.74005998       3.04231479      -1.76634543       0.66140369
O        5.95481999       5.98747996       0.09016029      -4.28939298       1.41963971      -2.89014845
O        3.03829999       4.34328005       1.31000006      -1.40728665       0.55340181      -1.72878238
O        2.47060999       5.17162002       5.15152994      -1.88642012      -0.11024469       2.33167743
O        0.94728795       7.94166000       6.18271998       1.86630836      -2.41389323       1.01884612
O       11.04080002       6.17871999       0.43024103      -0.18444548      -2.01333366      -2.36706559
O        3.46124995       8.73789997       4.47906997      -2.75122045      -0.88971790       3.43770361
O        7.64227003      11.33659995       8.67182004      -0.99071088      -0.29925109       0.44688431
O        8.67882998       9.87118999       0.05776654       1.69393007       3.51520818      -2.56322059
O        2.79849996       8.77485005       1.94698005       1.99507042      -0.99020982       0.12745692
O       10.71040004       1.74496006       7.98857004      -1.32022613       2.34584940      -3.23470043
O        8.54858001       6.39715996      12.09543271      -0.32417100       1.70822031       0.17859074
O        9.73190997       4.85726003       9.44111998       0.49702298       0.23188277       0.20610131
O        9.30440999       7.28719005       5.91434996       0.47130462      -0.74307252      -1.56655817
O        3.84915000       7.51580999      11.30009995      -1.25913751      -3.06478444       2.20415457
O        0.82513403       9.94724006       0.13327094      -2.10589636       1.63985119       2.16274108
96
Lattice="12.10884334 0.0 0.0 0.0 12.10884334 0.0 0.0 0.0 12.10884334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.16233479 stress="0.06567570426003311 -0.01746873454315231 0.005733112317800213 -0.01746873454315231 0.06149361392553907 0.007651004615133628 0.005733112317800213 0.007651004615133628 0.0836521768012557" free_energy=-2682.16233479 pbc="T T T" config_type=melt 
Hf       2.95460003       4.30596003       4.08794999      -2.98997232       2.78497829       3.15567995
Hf       2.18605998       1.22335995      10.33689999       5.22962986       4.92934804      -0.44401893
Hf      11.80245340       6.52604005       1.04121001      -3.17794210      -2.31900310      -4.90778135
Hf       5.45093000       9.70566998      12.10813909       5.72268624       2.09800838      -2.90891143
Hf       7.96697000      11.89093732      11.07059999      -3.52103790      -1.56982127      -2.07632370
Hf      11.28000004       0.39283001       9.77092999      -4.42382285       1.10620499      -1.39374396
Hf       5.05363001       8.25399004       2.64873005       2.39843477       1.08781449       2.31670105
Hf      11.27110004       2.22193001       5.87867997       0.85506246       1.67392902      -0.68272161
Hf       1.87505003       3.70098006       1.15752999      -3.10244798      -1.71061807      -1.24059151
Hf       8.53455000       8.11970006       1.34901003      -2.13243843       1.31165939      -1.79932530
Hf       8.19374999       4.02532003       6.46922003      -3.02841197      -1.18758130       5.32098222
Hf      11.05220000      10.62039998       0.92294706      -3.52548811      -0.14796514      -0.09676187
Hf       5.15728001       6.68155005       9.23278005       4.41899496       1.67949073       2.09878425
Hf       9.33501005       2.80667998       9.58373998      -3.96134520      -1.90027465      -1.20709005
Hf       9.91421998       9.11323005       4.66737001      -2.51991772       3.25584882      -2.61839947
Hf       9.35687995       6.13756995      10.20180005      -1.18238441       0.48574394       2.19073048
Hf       1.35834002       9.95279004       4.99407000       1.43532035       0.15805208       1.16444631
Hf       5.38397996      11.53100001       4.77328001      -1.13354555       0.04371264       2.82043452
Hf      10.14390004       2.36912995       1.09403000       0.28628461      -2.82611693       0.09400483
Hf       7.16842000       4.27988000       0.10811901       4.28235038      -1.52832736       0.20128086
Hf       8.62420000       7.35995006       7.69545995      -3.11939352       0.10416940      -0.91302653
Hf       1.98089004       0.77007194       3.94768999       4.10442020       2.95544095       1.61599527
Hf       3.93002004       6.36163998       0.50515104       2.55032379      -3.53318305       0.01677295
Hf      10.43599997       0.13473801       3.71570998       0.38742436      -2.44220659      -3.77425409
Hf       2.66602995      10.06440003       1.15386004       0.62130704       3.10889307      -2.63017197
Hf       0.38980704       3.98767000       8.14269996       2.58847158       0.90300462      -1.33546881
Hf       4.96832999       8.44058998       6.07949000       5.89829637       0.63213556      -3.60953360
Hf       2.21532996       7.42282995       6.98261997      -1.67648158      -5.78862055      -3.84081626
Hf       6.11745995       5.12789996       3.71377002       0.27544356       2.76980800       0.74865346
Hf       8.54894996      11.86591633       6.80935998       0.94361573       0.28856805       0.91830608
Hf       9.74253003       5.87367999       4.58189998       0.70702724       0.49814642       0.29288820
Hf       5.13617999      11.37319999       8.88426005       3.48737908      -2.76696790       0.83079559
O        6.79948994       0.11122505       5.72722002       2.77046908       0.88851480       0.51339585
O        7.83408998       1.46591994      10.07039997       0.77075062      -0.96734791       0.44570132
O       10.58770005       5.91453995       2.80039997       2.66242733       0.37350465      -1.31830125
O        8.77135998       7.54156999       3.47684997       1.02192128       1.47250436      -0.61910915
O        2.49868997       2.13522003       0.02416671      -0.50122831       1.54488092      -0.14047151
O        5.95201004      11.43101838      11.09829994      -0.41867992       0.52482305      -0.33560609
O        0.86545100       0.11394906      10.81879999      -3.92733136      -1.70408227      -1.16849715
O        6.61708002       4.84035005       7.86893996       1.03863279      -0.44576764      -2.51409072
O        0.65143797       0.84362203       5.21448001      -3.80120491       1.94896406      -1.97237994
O       10.83820005       4.27673001       5.76718005      -0.35909727      -2.27469522      -0.84183823
O       11.71870440       3.49625996       0.93947006       1.56189831       0.49479971       0.82356430
O        1.77924995      11.31500004       6.15483002       1.48434172      -2.17676926      -1.38060184
O        9.73250003      11.30389999      11.72899994       1.87410939       0.41412232      -2.73343016
O        1.83808004       2.82723002       3.08615002       0.71819997      -0.98393572       0.15957962
O        1.34870004       5.46580002       0.22265002       0.68650043       0.89420756       2.83427364
O        4.69633001      10.08350004       1.78971005      -2.02852202       0.25906592      -0.75457657
O       10.23540003       1.91659995      11.13420000       2.08296006      -1.05671566      -0.17417389
O       10.61659998       0.34851794       1.61584995       0.97498400       2.89461082       0.73785892
O        3.63973002       0.42401404       9.10093001      -0.35952694       0.67403713       0.89960042
O        4.22716004       7.60304005       7.66122994      -2.40801852      -1.16126559       2.41638577
O        5.34154997       6.46504006       2.38512997      -2.35596462      -4.32368754       0.26722754
O        6.42883001       4.35849001       2.10388998       2.06293989      -2.10022759      -1.23141948
O        1.70694998       5.50229995       7.94179996      -1.64364953       1.91037967      -0.12471877
O        8.70859004      10.12650000       5.72657994       0.93862688       0.57907610       0.74071139
O        9.14135005       5.52195999       6.89262995      -0.16913394       3.18648621       0.07562395
O        9.88748003       0.47812603       5.41159006      -1.67575942       0.52658427       4.76304199
O        2.19846997      11.42889994       2.68882001      -0.30182971      -1.28480377       0.70035301
O        5.98075001       7.24807996       4.71072003      -2.31865868      -0.73301077      -1.06941397
O       10.57129995       8.79465994       0.50858195      -1.03692419      -2.69156813       2.59724376
O        8.21132997       4.61777001       4.59459005      -1.74715381       0.44779355      -1.15271420
O        5.51261002       8.62317002      10.56100005      -2.34513238      -2.16619483      -2.65741647
O        5.42785998       9.63790005       3.96721005      -0.21105678       1.90744904       3.42502836
O        4.70740996       3.96115999       4.42418000       1.85825479       0.11556927       0.16992162
O        7.44649995       7.07349999       9.67985005       1.10613564      -1.39171990      -2.25909720
O        9.19347002      10.55710003       2.76337997       3.26149441      -0.46830960       1.60004297
O        9.86976999       4.53371006       9.03808995       3.22503957       1.67160499       0.00952702
O        3.37358999      10.93150002      11.53691131      -0.74405481      -2.52824926       3.33874893
O       10.45210001       2.11323001       3.67796998       0.86513184       0.02952487      -0.27791365
O        5.21292995      10.53180006       6.73646995      -1.67903435      -0.52976542       0.27242938
O        8.18981002       2.39077003       0.68954704       1.20615165       1.51649445       0.56376323
O        6.76610998       7.87453000       6.97359004       1.03694520       0.47470351       1.48664028
O       10.10390005       7.55801005       9.05020001      -1.91945601      -0.99755720      -0.96173600
O        4.21771998       1.02423995       4.95088005      -2.40999570      -2.24833910      -2.47018466
O        8.90023004       2.05295001       7.44904995      -0.63513220       2.07199148      -1.37253995
O        1.03010003       2.88896998       6.58028997      -3.25497464       0.70407205       0.55973272
O       10.09009996      11.77068234       8.19479995       0.44017282      -0.38984654       1.76885430
O       11.65054529      10.60800004       4.45781001      -1.60275383      -1.38801428      -1.24353167
O        6.42849000       7.80403002       0.97228502      -0.67255946       2.95249205       1.40589896
O        1.47616996       3.08262998       9.33864004       0.97826075      -3.02537703       2.31356960
O        5.82235000       5.35070001      11.98469997      -5.74097201       2.75103010      -0.92451072
O        3.16942000       5.00031998       2.26395000      -0.92824494      -0.51520732      -2.15789525
O        2.36238000       5.81422000       5.47292995       0.69879854      -1.10600091      -1.34368858
O        0.79964404       8.59643999       6.13290005      -1.28547879      -1.32743015       2.42101820
O       11.09820004       6.32850001      11.33460002       1.11967953      -0.35300469       3.06785539
O        2.98936004       8.20331005       5.25730995       2.03295598       2.10546710       0.84620713
O        7.15354998      10.88780005       9.04243000      -0.16458541       2.61025019      -1.16772558
O        7.57550006       9.90863999       0.34189295      -0.03278565       0.13703198       0.06424063
O        3.34486999       7.95127004       1.39967004      -1.39398392       2.08726072      -0.22453733
O       11.18489997       1.96848998       8.59046997       0.81948552       0.16514032       0.79548985
O        8.82388003       6.52828999       0.25785503      -0.97513682      -0.61101055       0.28226292
O        7.78955995       4.33093997      10.20160001       1.75866123      -0.83624567       3.51884243
O        9.84806998       7.67248003       5.82176005       0.54230600      -2.42962353       1.11229271
O        3.76785005       6.35225998      10.68420002       1.00721554       0.44482913      -1.27373622
O        0.76479600      10.19730004       0.62793204       1.74472717      -0.71776427       0.56141249
96
Lattice="12.09952347 0.0 0.0 0.0 12.09952347 0.0 0.0 0.0 12.09952347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.94779038 stress="0.03758315638754826 -0.008284842137674015 -0.0004738186165898146 -0.008284842137674015 0.029240283238315998 -0.013850351485543286 -0.0004738186165898146 -0.013850351485543286 0.04068933175884725" free_energy=-2681.94779039 pbc="T T T" config_type=melt 
Hf       2.38544997       4.40758997       4.37137005      -1.12629295      -0.40647947      -0.40634753
Hf       2.54087996       1.66914003      10.03290006      -1.61599580      -4.61060583      -0.45248815
Hf      11.76691350       6.31163995       0.96392306       1.08650039       0.87543961      -7.60085613
Hf       5.52971006       9.12195005      11.79656350      -0.20265973       2.22026681      -0.24854934
Hf       7.84385996      11.96770049      10.58430002      -0.20519893      -2.56953120      -0.85876250
Hf      11.18790000       0.21212800       9.03934999       7.37902134       2.67095889      -0.27192403
Hf       4.69126995       8.45007004       2.78328000      -1.26888171       2.10570908       0.11393651
Hf      11.25160000       2.25296999       5.63379004      -2.17909136      -0.35044392       5.24946078
Hf       1.72165995       3.56198005       0.83599903       1.26094257       1.04431338       1.57699212
Hf       8.71992995       7.87612999       1.49469999      -2.54915337      -0.15731812      -2.16205068
Hf       8.27231001       4.11568001       6.29996004      -0.68882237      -2.45092296       3.75338278
Hf      10.90200000      10.45060005       0.60824801       2.61226589       1.59886729       0.48539333
Hf       5.38609005       6.55664005       9.12576999      -2.21974020       2.76000310      -1.11409136
Hf       9.10883997       2.79268000       9.63215005      -2.62584173       2.45512707      -1.68483752
Hf       9.82333002       9.42898997       4.72284003       0.96037022      -2.59705225       1.27351787
Hf       9.10784999       6.16802998      10.19449996       2.26435197      -2.37350200       0.63619654
Hf       1.58558000      10.04610003       5.62550005       0.22948739       3.36533842      -0.77429975
Hf       5.10978001      11.68880006       5.73427005      -2.76972742      -2.07758660       0.29296596
Hf      10.67709998       2.08076001       0.68935099      -3.00000395      -0.21542098       4.92067883
Hf       7.65664996       4.76059006       0.96783399      -5.12257142      -1.21280829      -3.27635126
Hf       8.25700000       7.29869003       7.37431000       2.99917841       1.16016071      -0.66035848
Hf       2.11348003       0.86033601       3.84274005      -0.04598793       2.27953926       4.40378534
Hf       3.74422004       5.97351005       0.92288401       4.68901008       0.95642002      -0.71091625
Hf      10.66629995       0.02208804       3.84128000      -5.39634553       0.58808074      -3.12406844
Hf       2.56054000      10.32379995       1.13403002      -0.13317893      -0.87465456      -1.74042541
Hf       0.63213295       4.30117006       8.50147995      -2.80387516       0.06003785      -1.85837586
Hf       5.25136996       8.39151004       5.87521002      -3.04888686       2.89729317       1.79653840
Hf       2.12195006       7.04707004       6.65973997       2.21195375       1.20927203       2.96430230
Hf       6.14496998       5.37053006       4.28819006      -1.40305517       1.44808200      -3.32226869
Hf       8.51900006      12.02844990       7.09154994      -0.47049069       0.96700902      -2.20952071
Hf      10.34350003       5.91631004       4.50451006      -3.48538057       0.05593702      -0.34569572
Hf       4.98003004      11.07920006       9.16338002       4.90401240      -5.46078207      -0.25615965
O        6.84588001      11.73460051       6.39303998       0.07092112       1.01453035      -3.36946477
O        7.77649005       1.61144999      11.10629997       0.76982158       1.81706425      -1.27821518
O       10.48749997       5.90168994       2.28731001      -0.00679337       0.45031949       3.16295668
O        8.78717002       8.01660001       3.50129997       1.18729013      -0.09463568      -0.99974026
O        2.14194996       2.01741005      11.87344750       0.79799793      -0.23459933       0.10296127
O        6.24779004      10.91240002      10.92999999       0.09343080       1.02508220      -0.09531898
O        1.01418000      11.87730447       9.55280996      -1.16739503       3.51184184      -0.12743691
O        6.79908002       3.25694005       5.45177001      -0.67508491       2.97151957      -1.33469965
O       11.85876147       1.42646001       4.13917995       4.80600840      -0.21097280      -3.27976680
O        9.91063002       3.60177005       5.52735997       0.97018989       2.74199554      -2.88334453
O       11.95135948       3.69230002       0.65093295      -0.44529205      -0.04620738       0.95589796
O        1.95575003      12.08482013       5.71110999      -2.14662305      -1.60467340      -0.34243642
O        9.41779005      11.04759997      11.80129998      -1.36285844       1.10840974      -2.83152930
O        1.94738999       3.03852006       3.12610996      -1.64540065      -4.28653907      -1.56748840
O        1.84175002       5.98074000      11.91219744       0.25228868      -2.09502857       3.44055423
O        5.14821995      10.14820005       1.70069994      -2.02004009      -2.32402163       0.19975221
O       10.41600001       1.79291005      11.00669995       0.93953958      -0.66723337      -3.60948979
O       11.14739999       0.12418394       1.43840998      -0.01597191       2.61349829       0.82431029
O        3.79182005       0.24811295       9.37107996      -3.69092218       6.26602716       0.89811990
O        4.18027997       7.14156998       7.28026004      -1.03035559       0.23214710      -1.71904101
O        4.74261004       6.48947003       2.88755999      -3.01768238      -3.99457269      -0.65214142
O        7.21596003       5.90265004       2.33733997       0.43462013       0.23825217       4.12336321
O        1.80628994       5.67986999       8.16429999      -0.97825851       2.74715166      -2.09121785
O        9.08994995      10.18600005       6.34316005       0.11430510       0.06513704       0.85619592
O        9.38234002       5.56446001       7.32911997      -0.93750710       1.77312751      -1.04123483
O        9.66636000       0.75688000       5.64296995       0.82511840      -1.41719464      -0.51815560
O        2.41163999      11.48750005       2.88825002      -1.08330777      -3.50805960      -4.68545795
O        5.91213002       7.55195000       4.27356996       1.55657633      -0.55035073       2.50145445
O       10.48470001       8.40838004       0.48246003      -0.27500340      -1.26137755       3.06598780
O        7.99187004       5.74943003       5.15540997       0.31851227       0.72509564      -1.03346452
O        5.95141995       8.47287002       9.87289995      -2.43486122      -1.35371357       1.33992356
O        5.40319006      10.10160006       4.79156000      -0.37263792      -1.02079260      -0.68654070
O        4.18402998       4.46617998       4.66371002       2.53475434       0.85010803       0.75505369
O        7.03279006       6.31004995       8.20737006      -1.26739931      -3.96244096       0.30048399
O        9.57608001      10.55329996       3.30002004       0.03921360      -0.99218115      -2.14617997
O       10.77129998       4.33525999       8.88983000       0.56549783      -1.44198860       2.13466375
O        3.69321995      10.17299996      11.42119999      -0.44055271      -0.66138886       1.77759647
O        9.34911001       0.99697605       2.95517999       1.32075574       1.15068009      -0.24557207
O        4.43868998      10.24070006       7.40809005       0.74461510       1.70474463      -1.46386205
O        9.14089996       3.66762002       1.04921998       3.28516578      -3.59269399      -0.28461925
O        6.64541994       8.41315996       7.01986995       2.32635633       0.35380693      -0.09324070
O        8.91023996       7.74488005       9.17437002       0.55861468       0.39379994      -0.24445264
O        3.83063000       0.47312004       4.48315004       3.48147105       2.23466710       0.09948918
O        8.42681004       2.36732004       7.84106001       0.51419702       1.12457469       0.81716914
O        0.75561706       3.16595006       5.63990998       3.63807911       3.18616590       1.23845042
O        9.37408004       0.23856497       8.90850997      -4.57624799      -1.92697736       2.56103848
O       11.86149995      10.20920004       4.89727995      -2.17271199      -0.41243856      -0.84859968
O        5.10624997       7.64090001       1.02703006      -1.80946530      -0.33154776      -2.43240260
O        1.91074005       3.37269002       9.44974005       0.65370644      -2.02770724       0.71152868
O        5.56063995       4.83533995       0.31460806      -1.40209372       0.87965378       1.07588325
O        2.85931002       4.69188001       2.02862002       0.06090763       1.45064722       0.34464227
O        1.35007003       5.86655002       5.28322002      -0.16081687       0.72982150      -0.75756897
O        1.49593003       8.89904996       7.11898997      -0.49136105      -2.87349366       0.73700022
O       11.21650001       6.17262005      11.19720006      -1.82737958      -0.27167712       2.33986124
O        2.82115998       8.92281004       4.73514996       1.61911357      -1.95554749       0.28564099
O        6.63905995      12.00229642       8.51031006       0.91328758      -0.27787790       4.07697586
O        7.36324002       8.81392001       0.26284606       3.66880255      -1.28576282       3.26080717
O        2.31089997       8.50565997       1.99752001       1.85660028       1.82383741      -1.56383979
O       11.09590006       1.50588999       7.55122004       2.02114272      -1.12129486       2.85203522
O        8.37842997       6.21755006      12.08666724       1.57863790       2.53459116      -0.67726080
O        7.96376999       4.52283999       9.89061995       2.83754172      -0.90527733       0.86311172
O       10.59970006       7.51013005       5.29805996       0.61491109      -0.39676585       0.20439091
O        4.12015998       5.30856997       9.28681997       0.36939175      -0.73291515       1.33620706
O        0.68902503      11.03129998       0.12329003       0.87872736      -3.23909588       1.27147289
96
Lattice="12.08964531 0.0 0.0 0.0 12.08964531 0.0 0.0 0.0 12.08964531" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2679.06706831 stress="0.03626756877215319 -0.011121597343682822 -0.0033968771415990944 -0.011121597343682822 0.045556471622682164 0.0013129604019247465 -0.0033968771415990944 0.0013129604019247465 0.041573103255458516" free_energy=-2679.06716476 pbc="T T T" config_type=melt 
Hf       1.61326996       4.66435998       4.20213004       1.54978266      -3.68978684      -0.23881305
Hf       2.70348999       1.60901996       9.89817005      -0.91718402       1.82125549       4.41865361
Hf      11.98338132       6.25978997       0.74638399      -2.75388808      -0.89040390       1.18209666
Hf       5.10033000       8.69927003      11.94000730       2.33921279      -5.14826386       2.65399923
Hf       8.46710000      11.49100005       9.99783999      -0.42516122       2.93681288       1.10918870
Hf      11.71946932       0.94440005       8.76845000     -11.38596352       0.78082028       2.24561490
Hf       3.93009005       8.77391005       3.57505005       1.05969213      -1.05171919      -2.52766402
Hf      11.53799999       2.34671996       5.70883001      -2.26194955      -0.30159304      -2.19671363
Hf       2.12476000       2.88257995       1.41107003      -0.58072619       0.31113138     -12.87089014
Hf       8.52898000       7.73492001       1.88617000      -2.26745645       0.06706742      -3.55254288
Hf       8.05329997       4.45963997       6.45897002      -1.16457052      -2.79611681      -1.92787003
Hf      11.04460005      10.10499995       0.63492206       0.17451186      -0.01130165      -5.04084358
Hf       5.41454000       6.57231999       8.35712001       0.75309780      -0.49280432       3.18702922
Hf       9.19069997       3.01308997       9.66288005      -2.21753571      -3.38595084       0.34716805
Hf      10.37250003       9.22662000       5.04608001      -6.10146236       2.27336167      -3.71983388
Hf       9.40714996       5.90228997      10.48680001       0.11424226       1.01414210      -2.12091493
Hf       1.44421005       9.91276999       5.77543997      -1.49429670       4.31206103       4.38998197
Hf       4.84573004      12.07576434       5.88770998      -3.30651749       2.21528341       2.12051902
Hf      10.45110002       2.27937000       0.61536706       2.37575296      -0.02864798       1.43227994
Hf       7.86771001       4.87767004       1.04801001      -3.46123797      -1.62214387      -1.22313335
Hf       8.78821005       7.38257999       7.32192999      -0.36077059      -0.43526435       0.74615295
Hf       2.42286998       0.79889404       3.99864003      -1.69136975      -0.09004454      -0.05244466
Hf       3.96832005       5.51964000       1.26539005       3.96565646      -0.52452620      -1.93212770
Hf      10.37190002       0.15522597       2.99281999       1.27771616       1.56920390      -0.07238380
Hf       2.12148999      10.15500006       0.71428200       4.57430816       1.57668203       6.06872014
Hf       0.22053798       4.20716997       8.54509997       0.69680143       0.63415171       2.70716042
Hf       4.87627006       8.95769998       6.38589996       0.29345887       1.25992549       3.98151368
Hf       1.96167999       6.68916001       6.33501005       0.89212101       2.17736635       3.80046121
Hf       6.25409998       5.87435999       4.36124996       0.07448778      -2.42248463      -0.19011572
Hf       8.26052000       0.03973782       6.41471998       4.96525416       0.46997161      -1.13439361
Hf      10.23609994       6.07019000       4.29180003      -5.64717088      -5.63974955      -3.29135112
Hf       4.92362000      10.81380001       9.73334999       1.46855738       3.89784820       1.52278631
O        6.52403999       0.59160897       6.55276995      -2.22899013       0.75073763      -1.00011604
O        8.22596997       1.45053994      10.39250006       0.35198568      -2.88959197      -0.85099738
O       10.60920006       5.54727004       2.27885002       1.53527545       2.35595556       0.73167009
O        9.42904999       7.72403002       3.51187996       1.99581035       2.79762597       3.62242773
O        2.08574998       1.22230001      11.70513136       1.41510434       1.34167035      -1.25419887
O        6.79216995      10.97569995      10.75059994      -2.51757730      -1.04304293      -1.83448803
O        1.26441998       0.69287099       8.89450995       9.88346131      -2.53211563      -0.27731595
O        6.96202004       3.97265999       4.72967005      -1.22930453       3.58912391       1.61929074
O        0.43415101       1.25241000       4.13913996      -0.12780862      -0.48725833       1.53964905
O        9.64176995       4.18617001       5.26510001       3.00188515      -0.21547019      -0.68235314
O        0.36048699       2.93412004       0.60566899      -2.70094497       0.95692945       1.08239883
O        2.77500000      11.29580003       5.23074995      -1.50392005       1.65710227       0.72849920
O        9.62215003      10.67449998      11.40049998       1.52216412      -0.79264392       0.62255325
O        2.36590998       2.76890005       3.12489005       0.56667993       0.06927139       8.30076132
O        3.92180006       3.69505006       0.76366699      -3.89370013      -1.43667966       0.62246696
O        3.91367001       9.01689004       1.68129996       1.37376348      -0.87173219       0.00283793
O       10.63489998       1.84619994      10.85280000       0.17574912       0.20538411      -3.87522306
O       11.35919994       0.65041699       1.12990998       0.23048826      -3.73356468       2.72482276
O        4.47852000       1.00687003      10.13310003       0.07592628      -3.33104958      -1.57720164
O        3.65779001       6.59822000       7.24685003      -1.42738389       1.62927995      -0.33948980
O        4.54663004       6.56890999       2.84606003       0.25048175       1.15012800       2.44805562
O        7.45752999       5.73070997       2.90534004       2.55599425       3.42719622      -1.04172081
O        0.83937996       5.49196995       7.33982000       1.15129852       2.57475655      -1.61530782
O        8.34048998      10.66380004       5.08515000       2.70842664      -1.02998327       0.77151048
O        9.27038004       5.47629004       7.57237001       0.13609774       1.90127027       1.52285207
O        9.98257004       1.01193994       5.01376995       1.47909345       0.35368466       0.91184081
O        2.41926001      11.51869996       2.41645001       0.24714162       2.01738386       0.71251194
O        5.29405000       7.98704001       4.96208998       0.82756057      -3.91970627      -4.14537275
O       10.81040004       7.85188999       0.76962404      -0.15128937       3.07426348       1.13357908
O        8.32160003       6.34691001       5.46709006      -1.47443674       1.02690390       0.60219064
O        5.00354997       8.91273001       9.85937003       0.29890666      -1.34722948       0.23125845
O        4.88076995      10.32429995       4.85979006       0.99888578       0.17877516      -0.18477819
O        3.32964996       5.12442998       4.83170001      -3.71024616       1.57555491      -0.19807200
O        6.02814995       5.37393003       7.13926004       3.62538315      -1.33539023      -4.81067407
O       10.16360003      10.30349996       2.22787005      -1.07562985       0.84401229       3.00609722
O       10.72680003       4.35702995       9.70741999      -1.26590123       0.39153336       0.12763726
O        3.99903996      10.13849999      11.79234437      -2.07941935       3.32685101      -2.89849045
O        9.30201997       1.33739997       2.20408004      -1.33714539       0.12534552      -0.02731184
O        4.50366997      11.03089994       7.73981994       0.61839374      -0.88255861      -1.26491014
O        9.31810005       3.76929994       1.43258996       0.47839364      -1.87668306      -1.39476877
O        6.52968006       8.30439997       7.19214994       0.53081628      -0.79302577       0.99543318
O        8.70152995       7.37909999       9.23168000       0.64923750      -0.25348272      -0.04589144
O        3.69017998       1.76745005       5.65208001       1.02563924      -4.75164680      -2.28729652
O        9.01401004       2.30844995       7.80425001      -1.84349659       1.08453192      -0.58695260
O        1.32122003       3.34672997       5.71032998      -3.17718757       0.88297214      -2.14909891
O       11.01600006      11.48390004       7.98656005       0.51102000       1.25578057      -0.42867165
O       11.95580326      10.07390006       4.80458995      -0.57925433       1.01920624      -2.12130915
O        4.71463997       6.46920995      11.82358232      -1.41081711       4.11736333       0.80640181
O        1.68899998       3.43748996       9.40390002       0.70514695      -0.98499818       0.21921940
O        5.99448996       4.68549002       1.28187996      -0.32199930       0.48142965       0.10889522
O        1.46856004       4.99905999       1.61590997       1.49050130       1.62594574       1.50172312
O       11.91165031       6.24976995       4.78456998       7.54603034      -0.00588565       1.26479541
O        1.36916998       8.56926004       7.15268003      -0.31157604      -1.76589938      -0.04064755
O       11.41869998       6.28015002      10.95060003       0.05904054      -0.55064570       2.27596624
O        2.75569997       8.81358996       5.33940999       5.34848465      -5.75823063      -4.38814912
O        8.27384001      11.14910004       7.99896995      -0.06473573      -0.63210226       2.26930949
O        6.79845995       8.61339003       1.76751001       1.81450649      -0.90281571      -1.37360126
O        1.47798005       9.03548996       2.21066999      -0.89078136      -0.43225577      -1.38881331
O       11.34650001       2.74345002       7.76030004       1.78261344      -2.86055381      -2.93875439
O        8.49182997       6.48885997      12.07151955       0.01187090       1.92520247       3.22327399
O        8.04334995       4.35076002      10.73720002       3.45778837       0.20184795      -0.24017751
O       10.75489999       8.25072001       6.48806000      -2.75382108      -2.23579796       2.18024720
O        6.04933995       5.36543005       9.57465006      -1.13855789       2.08901604      -0.42113618
O        0.80856805      10.67500001      11.67093229      -3.75851516      -1.13827883      -0.04817603
96
Lattice="12.07246088 0.0 0.0 0.0 12.07246088 0.0 0.0 0.0 12.07246088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.30047203 stress="0.049116408084089305 -0.003431813140085985 0.011703549157169178 -0.003431813140085985 0.03983553949135244 -0.007903851432856959 0.011703549157169178 -0.007903851432856959 0.048287611612613544" free_energy=-2681.30433317 pbc="T T T" config_type=melt 
Hf       1.48630006       4.64618001       3.58665002       1.25978334       6.15358837      -0.67427556
Hf       3.28643001       2.11024998      10.25879999      -4.75088652       1.70977591       3.63103291
Hf       0.44459904       6.98295005       1.27353995       1.99875704      -1.98131193      -0.10497720
Hf       5.02493005       8.35799996       0.35990601       1.26934867      -0.67685677       5.61818430
Hf       8.60796002      10.77979996       9.71034001       1.24010883      -2.07917747      -2.66662390
Hf      11.83711791       0.58151801       8.10434995      -1.38060397      -4.09818334      -2.81350573
Hf       4.01030997       9.16321004       3.79006000       0.39680885      -0.41553226       2.68447670
Hf      11.29519999       2.56199000       5.17484997      -1.96369746      -1.34745754       2.30797998
Hf       1.63482996       2.08234002       1.09343997      -2.26801836      -3.03616810      -2.68035499
Hf       8.60414005       8.22961996       1.48954996       1.77509095       2.03408020       0.00887981
Hf       7.77620996       4.26990000       6.60360000      -1.22449439      -0.94716466       1.36722968
Hf      11.50120000       9.95000998       0.08591077       0.72942553       0.82204669       2.39239029
Hf       5.30997003       6.30596000       8.75102001      -1.27767820       1.13142391      -0.02292674
Hf       8.99011003       2.10226997       9.57928004      -1.65028216       0.61638669       1.11784773
Hf       9.70262003       9.32029002       4.53620001       2.18696246      -4.30739520       3.89692790
Hf      10.27299998       6.56780999      10.88559999       3.10414053      -4.73634250      -3.99474666
Hf       1.03385996      10.41230000       5.84698001      -1.10890536      -1.68322519       6.70261426
Hf       4.28630997       0.19965400       6.14956996       2.99557584      -0.89963487      -2.79332430
Hf       9.98422998       2.39228006       0.92336398      -2.53861387       0.23115096      -0.69099086
Hf       7.82434999       4.79700006       0.48291896       1.08784503      -4.80385572      -1.17181741
Hf       8.60874002       7.17265996       7.68835999       0.79664720       8.83222299       0.19331823
Hf       2.03547002       1.34681001       4.35187997       0.08872514       0.15684166      -1.88881247
Hf       4.33004005       4.42538001       1.27431006       0.04200439       2.40022445      -0.67573285
Hf      10.63280000      11.60831387       2.82023998      -1.63866432       0.86839330      -3.65732676
Hf       2.85659004      10.91360001       0.63299594     -12.47573252       1.66767918       3.54697961
Hf       0.22163505       3.68609003       8.62355003       0.88968159       6.30461453       2.10722207
Hf       5.44230001       9.06619997       6.80861997      -4.10838698      -0.90704365      -0.07578514
Hf       1.18578005       7.04018003       6.41160997       1.98549810      -5.44437667       1.91162721
Hf       6.19219999       5.65358003       4.67107994      -2.51262150       0.24764851       0.49051516
Hf       8.06677997       0.76865600       6.51707004      -0.65493942      -1.78707214       3.30968119
Hf      10.37360004       6.39715996       4.80329005      -4.09567791      -5.82547166      -5.48088780
Hf       5.06942999      11.17000000       9.91900996       3.02461256      -6.90254247      -0.47245671
O        6.08601003       0.74237003       6.43243001      -1.61691479      -0.00170345      -0.92872216
O        7.96248996       0.43052496       9.42339004       0.95584876       3.36727679       1.45113096
O       11.68178083       5.94332996       2.75723996       1.06552454      -0.63282316       2.48114338
O        9.21968996       7.54186997       3.52108002       0.16991999       2.06970556      -2.47720919
O        2.34566997       0.55819896      11.34723991       2.02873654       1.80465414       1.91186572
O        6.93882001      10.23540006      10.24769997      -4.12112434       0.62734047       0.26856648
O        0.85730601       0.30983403       9.37339002       3.88235314       0.82806048       2.98200526
O        7.13154997       3.93680004       4.90849998      -2.25325474      -1.85544283      -1.40119862
O       11.70138289       0.97655404       3.77710999       1.72272460       1.83062480       1.72439505
O       10.91960002       4.50572997       5.38093002      -0.28270593      -1.47460244      -0.65544459
O       11.62307282       2.25558998      12.02953181       1.79720998       0.51256211       2.79967396
O        2.11955000       0.18232700       6.16166995       0.51550192      -0.33460994      -2.07540276
O        9.56477003      10.21650002      11.21250001       2.03570162       1.12588936      -1.25958768
O        2.31143006       3.27351996       2.39092999      -0.13092045       0.79195708       2.38468636
O        3.01596994       2.94709004       0.13799197       2.89773822       0.79773471      -2.70293567
O        3.68530001       9.07283995       1.75063999      -0.57500384       1.79016960       2.77932476
O       10.94980001       1.98603004       9.18647005      -3.66567247       1.72804573       0.92384461
O       11.85447690      11.66474285       1.24278005       1.02143580      -0.13035535       0.01781054
O        4.77200004       0.82464699      10.01699995      -0.33197906       4.77815025      -0.39592040
O        4.26869999       7.80431996       7.84822002       0.54627820      -0.19423636      -0.29717034
O        4.62222004       5.19533996       3.59966003       2.03430696      -0.32994361      -1.69829250
O        7.94132996       6.64789000       0.54146098       0.67906816       2.83393010       1.04151083
O        1.04747999       5.69385002       7.80664995      -0.16332343      -0.01690150      -1.88578090
O        8.83932004      10.65339996       3.83546996      -1.51097286       3.69214829      -1.63407602
O        8.75653000       5.43327995       7.87522998      -0.34688119      -5.42025806      -0.17418812
O        9.49119997       1.23033998       5.46017003       3.28546812       3.39449516      -1.54622907
O        2.48050995       0.81151794       2.45295999      -1.08992261      -1.70503592      -0.50839571
O        5.26563995       7.81893995       5.21163995      -0.35704290       0.97798280      -2.44614848
O       10.51540003       8.05641999       0.03700270      -0.54968947       0.13534220       2.25197104
O        8.39659996       5.71892005       5.12380000       0.62183877       1.83461075       2.36676683
O        5.23313002       7.84913004      10.85290004       1.21812463      -1.57325738      -8.80462165
O        5.00567001      10.62499998       4.81672006      -2.09644239       0.12122011       1.17932081
O        2.19329004       5.46604002       5.26731005      -1.67987525       0.88723967      -2.98639196
O        5.85389004       5.43892999       6.69878001       2.30409192      -0.29217972       0.94708286
O       10.06009996      10.12249998       1.43655005      -1.97783255      -2.17708899       3.58658965
O       11.35619997       5.28589005       9.37119005      -0.86171631      -3.12758885      -0.12701866
O        4.03780005      10.36349998      11.68574483       9.89046665      -2.82657997      -7.60710321
O        9.39828995       0.81613904       1.92766995       1.80333097       0.69246812       0.71020098
O        5.14529997      10.90949996       7.96091004      -1.94653762      -0.45045888      -0.66014419
O        9.24450998       4.29929004       1.79736005      -0.66681055      -1.74434905      -2.42589216
O        6.70276006       8.32884002       7.81435000       4.80742948      -3.17924523       2.33704474
O        9.89870999       7.48803006       9.10656002      -1.96747605       1.04518881      -0.20907305
O        3.86862999       1.57610999       4.62572999       0.46824528      -1.35907898       2.51871553
O        7.69167002       2.38071005       7.82677003       2.65422080       1.90114350      -1.01311514
O        1.02161003       3.10766994       4.69026997       0.63514941      -1.94282834      -0.28858110
O        0.07657514      10.70739996       7.66830003       0.03993608       1.27603048      -3.21386122
O       11.47320686      10.11510004       4.97855997      -1.52790186       0.77816076      -2.74220538
O        4.67976994       6.03364995       0.25623605       0.65320828      -0.93302962       3.21113686
O        1.90095999       3.60933997       9.57472003       1.42265475      -3.58462607       0.19460514
O        6.24798998       3.36660998       0.79184200      -1.65209659       3.95410999       0.69025290
O        2.27690995       5.69759996       1.53428000      -1.63362891       0.43921209       2.24228502
O       11.52250005       7.43250000       5.63098002       1.51298169       2.40937223       1.59216345
O        1.51079001       8.72437005       7.02197995       0.54783637       2.78098112      -0.45489825
O        0.02925230       5.96787001      11.64650003      -1.66043719       2.20410189       1.78733902
O        2.39858997       9.43084998       4.81268001       2.67469417      -0.52074331      -2.84552247
O        9.03334006      11.41900006       7.42538002      -0.65437133       0.27932615       0.66073227
O        6.82317006       8.94597999       1.35864006      -0.51404194      -0.87598817      -0.27343103
O        0.47843500       8.90244996       1.93120996      -0.84265894      -1.52264633      -2.09946681
O        0.35227199       2.20176998       7.13188003      -1.21045358       1.53666308      -3.51395177
O        9.00331006       5.00557005      10.78339997      -1.68432371      -0.34283099       2.24002638
O        8.59687002       2.21230997      11.50050004       1.91177731       0.80311588      -0.19750784
O        8.95570001       8.51395998       6.16898996       0.30350084      -1.25085869       0.04943119
O        4.87736003       4.78117994       9.69556995       0.06607438       0.65191931      -1.35717121
O        1.50019003       9.81159004      11.61679997       0.17682142       1.82109236       2.15267479
96
Lattice="12.06781191 0.0 0.0 0.0 12.06781191 0.0 0.0 0.0 12.06781191" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.36827776 stress="0.06102714677060903 0.0065120197639573505 0.014423715425619574 0.0065120197639573505 0.04521318312198905 -0.006072373060307235 0.014423715425619574 -0.006072373060307235 0.03164144862174237" free_energy=-2688.36827776 pbc="T T T" config_type=melt 
Hf       1.55209004       5.10200997       3.66477002       0.16713244       0.85062748       1.90399022
Hf       3.37026001       2.35193002      10.26780001       2.07741006      -0.16661660      -1.78383593
Hf       0.46418102       7.03735996       1.25097002      -1.25304001      -2.96029760       3.30124131
Hf       5.20517999       8.34301998       0.36139706       4.01200764       3.49434243      -2.55090409
Hf       8.59356006      10.53260003       9.50637997      -0.00547706       1.74877849      -2.33794960
Hf      11.66047294       0.55030296       8.29601006       6.37662745      -3.55109048       1.77453425
Hf       4.04310002       9.36089997       3.72294001      -3.02220903      -2.02515296      -0.24032240
Hf      11.28639997       2.60324003       5.21443998       0.83689305      -1.52670681       2.44515445
Hf       1.75462003       1.90543003       1.02098999       1.21845782       1.27602947       4.41672547
Hf       8.54818002       8.16571003       1.31197003       3.84261508       0.16203771       2.27096192
Hf       7.76600998       4.14441003       6.79635997       3.61187943       3.03413690       2.34267407
Hf      11.50830000      10.01469998       0.15045701      -0.41024206      -1.07914191      -1.88134462
Hf       5.30210998       6.25869997       8.84806997      -2.92011364      -1.81954081      -3.47252386
Hf       8.89071002       2.24656004       9.70313998       1.00078444      -1.95582119       4.31439315
Hf       9.53556996       9.25665000       4.41011995       0.79150433       0.55920680       0.62106441
Hf      10.51439996       6.61468002      10.73720000       0.03036006      -2.35993347      -0.83287003
Hf       0.95584697      10.13169996       5.75444995      -0.53382169       2.59953453      -1.57358158
Hf       4.27678005       0.10684901       6.04044997       0.80378153       0.26449583       2.62958331
Hf       9.81865995       2.32340002       0.96317600      -0.31917822       1.01118998       0.31812388
Hf       7.63020003       4.78266996       0.26564404       6.30614127      -1.41496189      -1.42044158
Hf       8.68886995       7.23640995       7.76235005       1.07426851      -2.11613964       0.76037715
Hf       2.12234001       1.34924002       4.49414004      -1.70386412       1.59672736       2.03831795
Hf       4.30807997       4.51067005       1.36581999       1.63641359       1.92226307       2.12652769
Hf      10.77730002      11.63912896       2.96667003       1.20095251      -0.88241785      -0.62961850
Hf       2.83826996      10.75380000       0.58240503      -0.28360225       1.02104502      -1.65143050
Hf       0.43282306       3.99797003       8.49744996      -0.59395953      -2.52802992       0.83894226
Hf       5.43716002       8.73339004       6.81941999      -0.18360673       0.69716463       2.58089996
Hf       1.08382998       7.00572999       6.16816000       0.17506061       2.44431316       4.83579091
Hf       5.91847999       5.18903000       4.95452996      -0.74306349       3.20476254      -0.54516622
Hf       7.94301003       0.99613802       6.73109000      -1.72500418      -2.99346686       0.57978914
Hf      10.23750003       6.26714997       4.59679006      -1.37891538       0.48081293       0.20767606
Hf       5.32110001      11.23500002       9.85988999      -1.67519068      -0.49350468      -3.39552394
O        6.09255999       0.89594597       5.85575005       3.23696780      -0.34373066       1.89834363
O        7.63824999       0.32503795       9.40808004       2.36546774       0.93237886       0.38067802
O       11.59800005       6.49173002       3.21831999       1.97469072      -2.04700358      -3.07777027
O        8.90222006       7.47264002       3.23254999       1.00599151       0.53536182       1.57164014
O        2.99821999       0.69703501       0.07909461      -1.74007853      -0.38365655      -0.08393569
O        6.69740994      10.06290003      10.24490001       4.67243547      -1.00805165      -0.33641993
O        1.43772001       0.42711703       9.20258995      -2.96502075      -0.34510422      -1.68629998
O        6.85302003       3.69583003       5.24732006      -1.05463986      -3.46026466      -3.32121866
O        0.14046100       1.00730002       4.09895999      -3.79165527       0.74003156       0.74716183
O       11.12280002       4.45858996       4.98242000      -1.69579182       2.29356382      -0.60500942
O       11.81237688       2.36225005       1.38834999       1.72409651      -0.53038206      -1.33834391
O        2.18803996      11.68558086       5.58045997      -0.80816966       1.05530402       1.03144046
O       10.75650006      11.23719998      10.36449999      -2.61970843      -2.83451722       0.59463703
O        2.86990995       3.54483998       2.21899003      -3.13881528      -1.80395729       1.11466335
O        3.50442995       3.32479996      11.97342750      -1.00619664      -0.64550947      -0.70297476
O        4.41201002       9.88161000       1.81101002      -1.77970736      -1.52916200      -1.06972205
O       10.63960001       1.53128996       9.56531000      -2.75934453       1.30604970       1.13627596
O        0.13499597      11.11790001       1.44280997      -1.75912091       5.06428140       3.42203968
O        5.02055996       1.01348996       9.88059003      -2.26897284       2.76167421       0.49689193
O        4.19488003       7.65412000       7.65419000       0.68042768      -1.60883607       1.53531820
O        4.92217001       4.79570006       3.30192000      -0.25265578       0.49546116       1.33087764
O        8.10975002       6.61419997       0.37675202      -1.08132958      -0.40656205       0.63412301
O        0.85561897       5.59422995       7.40775997      -0.50544371      -1.38988609       1.60935984
O        8.61261996      10.83819999       4.24593001       1.06854593      -0.40359039      -0.17950181
O        9.22094002       5.21547998       7.72855004      -0.21112354       2.10713823       0.55804073
O        9.24943997       2.27363996       5.97025006      -0.02319165      -1.27985343      -0.85240946
O        2.26019003       0.56541295       2.83662004       0.95933760       1.05900040      -5.30565033
O        5.29882005       7.90777998       5.13603999      -0.78478181       0.74424857      -2.79154270
O       10.46530001       7.95490997       0.10096197       0.08217804       1.06959706       0.43156358
O        8.10735999       5.80335005       5.62251002      -0.14901034       0.32264893      -2.30983637
O        5.62927995       7.08665999      10.41199999       0.16136632       2.29251303       4.89683894
O        4.09462005      10.99819999       4.53362001       3.19699834       0.77595669       0.03269490
O        2.33083994       6.73137999       4.94107001       2.02085661      -4.90025487      -5.17771493
O        6.10031006       5.06076002       7.22983999      -0.33805039       0.54929005      -0.61371749
O        9.94198997       9.59958005       1.92383996       0.80768151       2.70580759       1.00209748
O       11.28800004       4.12572000       9.90366996       1.03625787       0.98446834      -1.72374686
O        4.29645999      10.30629995      11.19999999      -2.16184421      -0.36029663       2.18772303
O        9.40892998       0.91090596       2.20475002       1.60772207      -0.82358957       0.16947660
O        4.83614002      10.62179998       7.56448995       0.31404673       1.23065619       0.12563045
O        8.83847003       3.73568000       1.67150997       0.61883346       1.63097206       0.35964920
O        6.85370005       7.75629998       7.83969001      -0.94901084      -0.00453898       0.19937402
O        9.46654002       8.10117004       9.48012005      -0.14658293      -0.04607124      -1.18042865
O        3.51523003       1.97432999       5.88341998       0.06771595      -2.64829853      -1.39934357
O        8.05691002       2.78244003       8.19158004      -2.35317355      -1.61739422      -3.12135470
O        1.19153001       3.33064996       4.69140001       0.44142385      -1.13382605      -0.48631153
O       11.63299887      11.24760002       6.78165003       1.10837943       0.16138215       1.57964395
O       11.34900005      10.43459998       4.52487000      -1.91157005      -1.34173341      -2.38825827
O        5.37523006       6.95505000       1.41385000      -1.86882987      -3.11520810       1.19288852
O        1.82860995       2.76532003       9.27469005       0.20947601       2.64491082       0.35402976
O        6.26622002       4.14079005       1.24431003      -4.88375471      -1.11950544       0.26513158
O        2.16951997       6.14585000       2.28401997      -0.30680852       0.85410008      -3.45083431
O       11.59119995       7.59940998       5.30477998      -3.10968489       0.27311769      -0.07316860
O        1.90495998       8.70324995       6.65385998      -1.41350475       0.62024338       0.46077157
O       11.90836389       5.71823999      11.99492365       0.61484050       2.34855223      -0.18107791
O        2.09021996       9.48523005       3.81566002       2.05868170      -0.41070013       0.81567279
O        8.43782000      10.90100004       7.45865995       0.14250009       1.50904184       1.63514518
O        7.00735999       9.11026998       1.01338002      -3.39725676       0.44775451      -1.26027156
O        0.58779295       8.86267999       1.34378006       0.38261541      -1.83190372      -0.02101779
O       11.69985286       2.32455998       7.33468997       0.76381016       1.79044761      -2.72665429
O        9.27397998       5.30832997      10.81190000      -1.93594808      -0.26996250       0.20013055
O        8.39943000       2.95117001      11.50339998       0.53234303      -1.66084380      -1.23344833
O        9.16138006       8.18300996       6.23993005       1.32173669       1.47464514      -3.07255263
O        4.35325003       4.65911005       9.35845998      -0.05115598      -0.65667776       0.80586477
O        1.38059002      10.06189997      11.64216787       1.63350737       0.68562753      -0.99653632
96
Lattice="12.05382603 0.0 0.0 0.0 12.05382603 0.0 0.0 0.0 12.05382603" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.3677345 stress="0.026446306162452277 -0.0067285365109229795 0.0013933111374982811 -0.0067285365109229795 0.02926848056650909 0.002139972444665946 0.0013933111374982811 0.002139972444665946 0.039116157317728856" free_energy=-2684.3677345 pbc="T T T" config_type=melt 
Hf       1.45177004       4.90010002       3.84601005      -0.65729236       1.71950178      -4.80922476
Hf       4.02588002       2.93082994      10.48650006      -1.88523168      -0.37426594       1.36831961
Hf       0.40684194       7.16657997       0.95174202       0.64709011      -0.70622174       1.69427293
Hf       5.87570006       7.88187003       0.18527803       4.16148037       5.37336511       2.96428747
Hf       8.94468999      10.29380000       9.11687998      -1.70146004      -0.41528267       6.92693014
Hf       0.05067272       0.09911355       8.60688995       2.37042718       1.90405330       5.92064185
Hf       3.74417005       9.07763995       3.06554000      -2.81964764       3.70081052      -3.21934686
Hf      11.00690001       2.61831003       5.75868995       4.06615375      -4.15576739       1.81030596
Hf       2.00121995       2.32980002       1.34139002       0.09125458       1.46135551      -4.14528848
Hf       8.92051001       8.64473005       1.11980996       0.03968664       1.26963527       2.74597891
Hf       8.20072001       3.61536998       6.46262001       7.57037107       0.82272050       4.83106102
Hf      11.54980000      10.27289999       0.14707006       0.49407424      -0.89407148       1.15792310
Hf       5.32090005       5.80670998       9.15360003       0.99722408       1.28221688      -0.57795818
Hf       8.17703002       1.82023995      10.26170006      -3.40385603       0.69931781       2.32586573
Hf       9.55939003       9.55760004       4.53332006      -2.07078688      -0.04707916      -4.74542373
Hf      10.25550005       6.22057003      10.37150005       1.35692302      -0.65672535       1.93498119
Hf       0.81710295      10.34089997       5.46066995      -1.70735777      -0.27365318      -0.18947073
Hf       4.28215002      11.74896705       6.01473998       4.82882235       0.07548588      -0.52671922
Hf      10.31099997       2.79304000       0.94923699      -4.79874440      -1.75139788       2.43539366
Hf       7.87204002       5.04822997       0.55386499       0.21156803      -0.83159856      -0.59122656
Hf       8.83922998       7.24167000       7.49700005      -1.33263915       0.18552340       0.47521815
Hf       1.94421994       1.54494997       4.86827997       0.96495836      -0.00284772       1.24319079
Hf       4.11058997       5.31090996       1.54917002      -3.09228412      -1.89473872       3.17357607
Hf      10.48009996      12.04176461       3.13849000       1.22058413      -0.05656200      -2.89162957
Hf       2.81812004      11.00950002      11.59355599      -6.01368566      -0.37698361       4.03771708
Hf       0.68352498       4.10182997       8.49359001       3.82542679       3.30855173       3.83490398
Hf       5.02290995       8.18972005       7.18611006       0.28128433      -0.33211984       4.33662713
Hf       0.64634001       6.77772004       6.32289001       1.93878200      -0.05533074      -3.77060240
Hf       5.75682004       5.26602995       5.28773998      -1.49022061      -1.95397274      -1.37049053
Hf       8.03378995       0.74240503       7.25488003       1.31603985      -5.05271596      -1.93553734
Hf       9.39172999       5.51069996       3.82024994       1.84223998       2.58521136       5.35806048
Hf       5.54478999      11.39479997       9.30559998       2.37981458       0.00401709       1.74720003
O        6.19543997      12.00347648       7.27652002       1.40151168       1.38639082      -0.82776205
O        7.76218000      11.91515797       9.80176005       0.47390544       1.39356354      -2.08022116
O        0.26523299       6.00020005       2.66573002      -2.72390302      -0.55479787       0.36686192
O        8.84839004       8.10701996       3.04370004       1.41757659      -0.63513394       2.19918184
O        2.94080002       0.89340704      11.86278205      -1.79388684       1.99921655       2.04088000
O        6.92179002       9.64159002      10.04850006      -0.03186946       1.80064549      -2.84420126
O        1.88509002       0.28429997       9.21468002      -3.69923332      -0.29297531      -1.06576933
O        6.93380998       3.35087998       5.42425004      -7.91621862       0.05000420      -4.92412588
O       11.38031199       0.87522602       5.11072002       1.32046753      -0.27653107      -3.45624171
O        9.96182003       3.98195997       5.16840999      -4.44316750       4.22415028      -3.12844102
O       12.01401851       2.94223997       1.37129002       4.98500647      -0.10690094      -1.14340891
O        2.47609996      11.67000003       5.65898998      -2.98114510       0.77412519      -0.57763174
O       10.48779994      11.31500002      10.89480003      -1.32212544      -2.11766513      -4.02470137
O        2.26430001       4.08219995       2.14479995       0.76522213      -0.98457412       1.55453950
O        3.69244997       3.62884001       0.28777606      -0.49069041      -0.75005727       0.11387575
O        3.21970000      10.11130001       1.37255000       0.78510594       0.75361346       2.19442920
O        9.87926000       1.60689000      10.21090005       3.97381920       0.66125788      -0.69269594
O       11.91627705      11.65173197       1.36809997       0.03153639       2.54193835       1.51014189
O        5.06878006       1.23485999      10.32710002       1.69905171       0.61194582      -2.26392488
O        3.91716005       6.95274003       8.48096001       1.60315819       3.39232564      -1.59390196
O        4.49307004       5.03722001       3.53876996       1.85289606       0.23115939       1.23537879
O        7.85559004       6.99017005       0.33017298       1.19074944      -0.51775092       1.89430265
O        1.43781002       5.44920001       7.35403998       0.04837372      -1.67218672       1.78409260
O        9.00223001      11.40680003       4.16421997      -2.70038019      -1.14012078       1.43474852
O        8.67491005       5.32859003       7.30973000      -0.03218448       1.56163368       0.97763642
O        9.18841003       1.82245002       5.93842998      -3.18840779      -0.97933702       2.95168050
O        1.70696002       1.55261994       2.95720998       1.09480044      -2.10802119       3.03582693
O        5.25511003       7.06654997       5.73343996      -0.64821455       1.83848410      -1.35167212
O       10.71020002       8.16891997       0.40029201      -0.43415774      -1.77093949      -2.20560575
O        7.70278996       5.75210001       4.70414001      -0.59315848      -0.31593431       0.03628454
O        6.11023002       6.74395004      10.92459998      -1.85947030      -2.36180932      -5.91073419
O        5.09151996      10.72939996       4.40998000      -2.78196037      -0.68339950       1.98194346
O        2.01940002       6.42370002       4.70453995      -0.90164290       0.96254303       3.51181892
O        5.22895998       5.04114003       7.35969998       2.30052170      -0.98801879      -2.18828460
O        9.79031000      10.35450006       1.72585006       0.11171267       0.19544398       0.36260495
O       11.15370006       4.91363996       9.33982995       0.18719381      -0.10310261      -2.96347200
O        4.09223995      10.96390004      10.39869999       3.14701787      -2.23346960      -1.89396469
O       10.07049998       1.82550000       2.73526999      -0.53959423       2.12119890      -3.04116655
O        4.45328000      10.47020003       7.91398999      -0.48913341      -2.14274548      -3.53020941
O        9.10908995       4.75573002       2.22052003      -0.24868567      -1.95571383      -4.01520919
O        6.93423005       7.57462006       7.87344996      -1.81014947       0.52699375      -1.13231188
O        9.30567001       7.96217998       9.41753000       1.04252361       0.05439499      -2.55744803
O        3.83784997       1.93875004       5.57654001      -2.39603738      -2.88183272      -0.99089434
O        7.65641997       2.22071000       8.21681994       0.40986222       3.58308601       1.40414046
O        0.68391504       3.10588995       4.94740996       2.75462105       2.18114558      -1.30275258
O        0.17439295      11.82600004       6.89944006       1.52953529      -2.93787842      -2.55731124
O       11.14729996      10.53930004       4.22502996       5.14743384      -3.08124633       2.13576586
O        4.35356002       8.11425997       1.45881996       2.28671266      -2.91739404       0.28439039
O        2.51325997       3.95937002       9.47038000      -0.56702760      -1.94735148       0.27124690
O        6.05119002       5.04087003       0.97345204      -1.44549683       0.88971104       0.89230571
O        2.51613999       6.43442997       2.19064004       1.50134078       1.06432877      -1.93352241
O       11.17810002       6.01044002       5.66432995      -1.40566740       0.26094422      -1.17974286
O        0.28497197       8.63490003       6.30413004       0.48371306       3.73225118       0.44105827
O       11.68783800       5.60949999      11.52299108       0.40461091       3.01926495       2.49052608
O        2.11785000       9.61948004       4.28279997       1.58105869      -1.31463404      -1.33015919
O        9.68990995      11.39410000       7.78306000      -1.87816284       0.94715043      -0.59601348
O        7.23169003       9.35585998       0.74765905      -3.09504821      -0.28089840      -0.80513072
O        0.71089295       9.02275997       1.14975998       0.99840042      -2.90550683       2.52127071
O        0.11546806       2.68694006       7.49732996      -2.20482934      -3.59149393      -1.46861574
O        8.96207004       4.97224000      10.93990002      -0.87842338       0.01392143      -0.19317131
O        8.32856000       2.79032994       0.14295295       0.10698990       0.10236240      -0.80456912
O        9.50203998       8.57296000       6.12952000      -1.37255596      -1.17033249       2.71919370
O        5.20339996       4.48526001      10.44000001      -0.15788599      -2.63355339      -0.43274176
O        1.13568003       9.70670997      11.05449997       0.76308576       2.91768082      -0.88793304
96
Lattice="12.01885347 0.0 0.0 0.0 12.01885347 0.0 0.0 0.0 12.01885347" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.25227569 stress="0.04756347223563232 0.012353898111505886 0.004802828945386644 0.012353898111505886 0.04118748925886212 0.0026985711774031155 0.004802828945386644 0.0026985711774031155 0.04306988520126083" free_energy=-2689.25227569 pbc="T T T" config_type=melt 
Hf       0.62974706       3.42847999       3.87193999      -2.11820150      -0.64982029       1.89011720
Hf       3.93547994       2.69125001      10.42420004      -1.22222263       2.52382530       2.48928199
Hf       0.17241899       6.99592005       2.01848002       4.75677159       0.53920349       2.76088785
Hf       6.00606001       7.60190006       0.41758797      -2.94276443       2.94098433       2.85736184
Hf       9.15958998      10.18549997       9.73926998       1.49578785      -0.81571678      -2.65777197
Hf       1.41402003       0.18686204       9.02172003       1.73958975      -5.44824913      -2.35136159
Hf       3.20871994       9.05748994       2.47670002       0.78910264       3.53796155       2.16106295
Hf      11.39250006       1.47735999       6.08376995      -0.35145815       1.56148988      -1.85294565
Hf       1.55099999       3.27075994       0.91825002       4.90049409      -0.23967626      -6.07581789
Hf       9.32727006       8.89932003       1.00289003      -3.92466223      -0.21278230       1.50372844
Hf       8.32857004       3.88432001       6.73212003      -4.32923656       0.45605967      -0.08654383
Hf      11.75807644      10.63460005      11.88012742       1.00765273      -0.93147895      -4.04197049
Hf       5.63569003       6.38455006       8.80272006       0.24264579      -2.55201138      -2.42159847
Hf       7.57057003       2.46052997      10.34810003       1.81040848      -2.95008294      -2.74493483
Hf       9.23860998       9.80703000       4.23495996       3.90793382      -0.26701386       2.02407427
Hf      10.38469996       6.54187997      11.00019999       0.87689266      -4.22748787      -8.99478220
Hf       1.38534004       9.94108997       5.47454004      -1.68504858      -1.73625779      -1.69135719
Hf       4.72119999      11.01460002       5.45565001       5.43256745      -8.50789855      -2.74385527
Hf       9.84868999       2.90032999       0.92502601       0.20016036      -4.61530514      -1.39771607
Hf       7.45071995       5.24028994      11.54849997       2.68644877      -0.69017309       0.67843229
Hf       9.07773005       7.44773002       7.65014999       2.96752809       0.12971683      -3.67550215
Hf       2.81582002       1.30089005       4.25543997      -1.59956203      -3.20622722       2.12960131
Hf       3.33834003       5.68775005       2.08828997      -0.35444437       2.22041675      -3.56881561
Hf      10.63259999       0.17662895       2.87446000       1.36877097       3.52873049      -1.11690555
Hf       3.12425998      11.49119996      11.69047748       1.82296826       2.43670895      -0.85170727
Hf       0.51937204       3.63576002       9.05672999      -2.40998723      -2.28794220       8.20075298
Hf       3.70406004       7.26115006       6.49302994       1.76077928       3.74073867       0.96813092
Hf       0.71675995       6.04786002       6.20320995      -1.47125905       1.10745237      -0.18713127
Hf       5.74478997       5.22807001       4.91983005       1.45411470       3.22509912      -0.80728704
Hf       7.81800001       0.60192101       7.09874001      -1.34392324      -2.47619665      -2.80135426
Hf       9.52729995       6.85902999       4.66145006      -1.90068175      -2.56108484      -0.36662401
Hf       5.81466001      11.51779997       9.97156005      -4.33619629       2.22771968       0.86625721
O        6.84807000      11.58150001       5.63901997      -0.76577264      -0.00172678       0.87637646
O        6.54049997       0.66215698       8.44412999      -1.07151434       1.29606797       1.28171110
O       11.10640002       6.18165005       3.62443995      -0.01580146       0.37676385      -2.03075437
O        8.92633000       8.15110001       2.93406006       1.33383331       0.81876806       1.82274593
O        2.20711004       1.43960000      11.78083342       1.26074429      -1.00262564       0.30740015
O        6.90437003      10.15950006       9.76028002       5.60330645      -2.74228642       0.84672184
O        3.30591004       0.69120799       8.91635002      -1.33642128       1.29997765       1.95118185
O        6.57824998       3.74150995       5.61808001       3.01670358      -3.31965887       2.41898529
O       11.99772709       1.49418002       3.60102998      -1.56713672       0.33206547       0.78213771
O       11.37659995       3.37711995       5.73913005       0.54858371      -0.53711256      -2.32615666
O       11.71656044       3.28242003       1.53356003       0.47708139       1.16115824       1.38662768
O        1.91537004      11.62419999       4.36509999       1.25582158      -0.52960472      -0.31026410
O       11.46809997      10.64400000       9.82455000      -1.44718633       1.51944638      -0.30142008
O        1.56331006       5.51201002       1.02294998      -1.54712110      -2.07810366       2.41893152
O        3.69261004       3.84063003       0.63455905      -1.53077322       0.72981622       0.90990066
O        3.04602998      10.88880000       1.33688003      -2.10375648      -2.74283482       3.46825408
O        9.25404002       1.71598003      11.31650004      -1.23200998       2.19983273      -0.22667859
O       11.72197349       0.10148696       0.86994601      -0.91968066       2.73209876       3.46498740
O        5.82015996       1.31098000      10.99840005      -0.20317810      -0.48911967      -1.70265569
O        4.11565998       7.33333001       8.45602998      -0.10653563       0.76104688       0.62695176
O        4.22561999       5.11875001       3.57463995       0.91836820      -1.86872329       1.54939167
O        8.94558997       7.12663998      11.91167847      -2.25841753       1.37832148       2.09679645
O        0.91916201       4.63076004       7.73295003       2.00510401       5.02182009      -5.41638071
O       10.21510000      11.81392252       4.92473999      -0.52006541      -0.04401405      -1.23123752
O        8.72777998       5.79597995       6.61268003       1.81120769       0.37644410       1.10289129
O        9.04009001       2.11424998       6.49467004       2.15803453      -1.89734646      -0.27894351
O        2.17988001       2.61288997       2.68761996      -0.26438849       0.78410477       2.32166871
O        4.95661003       7.02298001       5.20071006       1.02964390       1.13124999      -2.50131065
O        9.72184000      10.49770002      11.60519242      -1.43842676      -2.27517711       1.80920234
O        7.84771999       5.69570005       4.45270000       0.63512357       1.50241667      -0.72391704
O        6.15259003       6.59043999      10.77760001      -0.41202726       0.07887438      -0.61463187
O        4.78263003       9.99739998       3.16907996      -0.96961206       0.34224731       2.42097383
O        1.42685004       5.21583001       4.59919997      -0.44841057      -2.52171740      -0.57106125
O        5.21064003       5.47452994       6.93536005      -0.15394232       0.85110995       1.87359308
O       10.09100005      10.30300000       2.40943999      -1.61378249       0.74101232      -0.21662890
O       11.38980002       4.79634006      10.24820004       0.50023303      -0.45988253      -0.99086456
O        4.84128997      10.46849998      11.43480005      -0.51520780       1.74966655      -1.73827486
O        9.34555999       1.60928999       2.28564003       1.22327404      -1.27698156       0.62909666
O        4.11796003       9.37925004       6.40081998      -0.21783932       0.77228109       0.01869066
O        8.67849006       4.25307995       0.74807303       0.12791271       2.62187941       1.02703145
O        7.43955996       7.54735995       8.26233005      -5.56384154      -0.66558751       2.04155189
O       10.09630000       8.16319999       9.15482006      -0.61468685       0.79899016       3.10996823
O        4.12128000       0.59459095       5.78090999      -3.02679752       5.89114869      -1.13583949
O        7.68475996       3.47739000       8.53611004      -0.19480444      -1.56031519      -1.21735845
O        1.49581001       1.81085000       5.48683004      -0.12721081       2.39793852      -0.05520144
O        1.51572994      10.85999995       7.25643002      -0.96333960       2.49428781       1.75141525
O       11.53014646       9.28920995       4.50186997      -1.16678750       1.09046946       0.65341148
O        4.05434003       7.59200001       1.49510006       2.75336677      -1.71970652      -2.03769476
O        1.99071996       3.52894006      10.63580001      -1.33439346      -0.48557952      -2.89799368
O        6.68292002       6.36057004       1.54414996      -0.02073704      -1.46612483      -1.91159377
O        2.06486006       7.36608006       2.76518002      -2.95300456      -3.22190938      -2.44074834
O       11.04999999       6.97570001       6.26496006      -0.74632742      -1.15131327      -0.08249701
O        1.79752999       7.71200995       6.18350997      -1.69598892      -2.72024904       2.35205079
O       11.59099995       6.90844995       0.23400503       0.58974487       0.30128887       1.25421428
O        2.38620995       8.75802002       4.35373003       1.51306972       3.87140395      -0.92124838
O        8.47419996      11.14160000       8.11936999       3.54773343      -0.52838975       0.85680469
O        7.38110002       8.88324001       0.76036195       2.47803213       1.97073320       0.07031956
O        0.26220595       9.15608000       0.90443699      -0.82325218      -2.00361516       1.81359724
O       11.78222748       1.81894001       7.96695002       1.93903759      -0.48577518       1.72051160
O        8.69016001       4.97512002       9.99112999      -0.71790062       2.18253258       3.33216054
O        6.72089995       3.46062994      11.53699997      -2.07370937       2.79967590       1.38982824
O        8.92621005       8.66099001       5.85099000       0.29987790      -0.87227781      -1.22928287
O        4.50441004       4.30088001       9.68533995       0.88702145      -0.68376343      -0.37302884
O        2.03927997      10.71699999      10.33459997      -2.46203929       1.17388080      -0.36812260
96
Lattice="11.99834074 0.0 0.0 0.0 11.99834074 0.0 0.0 0.0 11.99834074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.60319659 stress="0.05865444701288704 -0.00619492996661258 0.008305755418747403 -0.00619492996661258 0.08468490983363125 0.0008117295828162917 0.008305755418747403 0.0008117295828162917 0.04826115439219871" free_energy=-2686.60319659 pbc="T T T" config_type=melt 
Hf       0.61843096       3.71275000       3.61912995      -0.91712960       1.29756751       0.85414403
Hf       3.97242997       3.07826994      10.78909997       2.81888188      -1.73958366      -0.36717076
Hf      11.97608370       6.44182000       1.46680999       3.52385931       0.67243834       1.61888024
Hf       5.41237004       8.68144996       0.21698195       0.56323223      -3.77656768      -0.34975092
Hf       9.78235003      10.65819999       9.74008996       0.07663542       0.40300586      -1.07438729
Hf       1.32564004      11.79412178       9.16983006      -0.73451590       0.03857092       2.34782370
Hf       4.03531003       8.57634005       3.16127003       0.03949114       0.40653796       2.70374321
Hf      10.86819999       1.86221003       5.71923000       2.25056108      -1.15425502      -5.82118987
Hf       1.36181995       2.67991999       0.65576895      -0.49456466       2.09400592      -3.31538642
Hf       8.51229999       8.98745000       1.95190003      -1.08312040      -2.62684413      -2.03946362
Hf       7.84852994       3.62796997       6.19986002      -0.80784696      -3.54222810       1.07568269
Hf       0.03671624      10.32260004       0.48929102       0.62794334      -2.37300307      -2.81863206
Hf       5.74547997       6.40464998       9.03776000      -3.49755731       1.63079809      -1.15166165
Hf       6.99879005       3.35442999       9.77676996      -0.14905826      -2.94562075       1.17988379
Hf      10.04420002       9.79108002       5.08136005       0.32256081      -1.59535276      -1.75404949
Hf       9.97135005       6.22877998      10.51060000      -0.04808202      -1.54800619      -2.24449890
Hf       1.42322998       9.77914995       5.95688006       2.60506148       1.83429844       0.49267282
Hf       5.50699003      11.31069999       5.28978995      -2.13126632      -3.03414038       0.82700496
Hf       9.48563994       2.72510994       0.19664105       3.65269099       0.96425374      -0.91953293
Hf       7.67945004       6.30315001       0.44410898      -6.17425898      -5.63622223      -1.31466071
Hf       8.60439001       7.21555999       7.29449000       0.35056026       1.02436963       1.48145075
Hf       2.47966001       1.11996004       4.53123997       0.61764673       0.66630546       1.74644662
Hf       3.40039000       5.55867001       1.81611001      -1.34620764       0.89119202      -0.21657597
Hf      10.28999995       0.23262095       2.79976002       0.31387504       4.15755711      -1.58985779
Hf       3.68471996      11.16710001       0.28956304      -4.94458622       3.89778088      -4.14479268
Hf       0.32084799       3.55294998       8.81213000       1.04453192      -0.13598298       3.10013632
Hf       3.85159996       7.95758994       6.34667003       4.81497439      -3.33122788       0.86698252
Hf       0.89887201       6.02659006       6.12556005      -1.27495274      -1.95513016      -0.18618913
Hf       6.03359997       5.38569005       4.75022997      -5.29383083       0.54604882      -1.09307177
Hf       7.92196003      11.97235389       7.34263994      -4.87066842       2.76746566      -3.04913751
Hf       9.94953995       6.00195998       4.25938997       0.18382698      -0.02730155       2.15710465
Hf       6.27833996      11.44989994       9.87390997      -4.02965245       1.03649654      -2.81548417
O        7.43811998      11.55038473       5.34229001       1.04144529       0.63066927       1.57817094
O        6.16947998      11.07060000       7.83199995       1.03121239       2.44475093       1.95785981
O       10.87939996       5.42212997       2.69662000       0.33944943       0.42666939       0.43766502
O        9.57102002       7.92471005       3.47827999      -0.15876377       1.74474619       1.01307678
O        2.49709000       0.84112796       0.12282197       1.32132170       0.60588991       0.44957500
O        7.83633003      10.29160005       9.52500998       1.49672497       2.04799986       1.08304840
O        2.19632999       1.17439999       8.53213001      -0.38881603       2.10026058      -0.07909924
O        6.06595997       3.35379996       5.52616998       1.74323981       2.63923515      -1.21336982
O       10.67359998       2.28305004       3.42785000       1.74707682      -2.02074320       1.30308213
O       11.14390002       4.45789003       5.13985005       1.03152122      -0.59243809      -0.61928132
O       11.56210003       3.13183006      11.93508849      -2.11889326      -2.48697616       1.56215470
O        1.55507003      11.52848380       5.00343995       1.23589355       1.30482261      -0.42654156
O       11.42559994       0.35695928      10.03579998       0.73226827      -3.61591158      -0.74601511
O        1.02894003       4.51878005       1.66787999       0.53083852       0.50305230       1.10095589
O        3.11337997       3.99411001       0.24532095       0.13200265       1.19282896       3.04519417
O        3.67027995       9.75773999       1.39110994       2.35258018      -3.61093334       1.82065729
O        8.28057999       2.08961003      10.84329995      -1.62555117       1.28770379      -2.01715256
O       11.84417778      11.71307875       1.74729005      -0.74035699       0.15863472       1.90823418
O        5.11039004       1.31573001       9.72964996       2.13848648      -1.81673368       1.99743358
O        4.25189004       7.44916997       8.31212999       0.54263140      -1.06889291       0.12454783
O        4.76474004       5.37419000       3.09049001       0.31551949      -2.30206904       1.02475977
O        9.13910003       6.98032005       1.06490997       4.28942883       4.86977845       0.26610412
O        1.19234003       4.82649994       7.73861002      -0.40726085       1.28900003      -1.83028395
O       11.12670004      11.70475874       4.98133997      -4.34291164      -0.02781159      -0.34311751
O        8.25541995       5.01398001       7.38142998       0.24037738       3.22483187       1.68268568
O        9.09633998       2.18228005       5.87949004      -2.07400021      -0.68469770      -0.50162779
O        1.77522002       2.30321997       2.68050995       0.50468940      -1.43808605       0.83184115
O        5.04532004       7.36852000       4.52027997      -1.69381938       2.32461384      -1.93447034
O        9.84804995      10.11789995      11.50813773       2.42324176      -0.45325360       2.29976147
O        8.03615999       5.49922003       4.59076998       0.53573314      -0.77070582       0.71451137
O        5.56957998       7.09742001      10.96580001       1.85535120       1.24352818      -0.97411139
O        5.10541997      10.44120004       3.41662999      -0.39597064      -0.65301749       1.69615821
O        1.83956005       5.09256998       4.57882995      -2.17285515       1.01969456       1.67564511
O        5.23839998       5.89028003       6.36778003       0.10297415       0.38054622       1.39810844
O        8.94134002      10.64889996       2.71648997       2.01827820       1.01649718       2.16195731
O       11.22700005       5.01887006       9.86999995      -1.13584288      -1.99822385      -4.14878296
O        4.82830005      10.30610004      10.77760004       0.92435811       0.82819474       1.60533171
O        9.44703000       1.17193001       1.21498006       0.26977779      -2.55913791       3.27121368
O        4.97851004       9.41136997       6.22123998      -0.27423030       3.00166569      -0.70324598
O        9.08542005       4.53378998       0.64034005      -2.70927594       1.79305819       0.03384781
O        6.84911003       7.60690004       8.07858001       2.20093342      -1.02469162      -0.21096244
O        9.48127003       7.96833001       8.91205998       1.04556399      -1.67267823       0.78799473
O        4.28011002       0.78975202       5.85865000      -0.96883957      -1.22102642      -3.70486681
O        7.57413005       2.14209005       7.94101003      -0.85597375       0.60308571       0.55866273
O        1.40472998       2.53748001       5.19815994      -1.07025128      -1.27730449      -0.22860201
O        1.89790006      10.49700000       7.88823005      -1.81670249      -0.98378682      -1.61116847
O       11.90480863       9.12974000       5.13069003      -4.52412865      -0.27869559      -0.18790231
O        4.60891999       7.01252995       1.22415003      -4.80843908       1.45457322       0.17271131
O        1.54312004       3.33552001      10.61829999       0.68118409      -1.00291304      -3.29457390
O        6.57930994       7.60978000       1.49084003       4.22389834      -0.74773287       1.98505525
O        1.83240004       6.94428999       2.55555995       2.08100176      -1.38626180      -1.80210459
O       10.67609995       6.70470004       6.07085002       0.20576159       0.45302133      -0.43981559
O        1.82788998       7.87487998       6.71642998      -0.62298230      -2.15206990      -1.00298310
O       11.26140001       6.08211994      11.78127480       0.86345773       1.96992437       1.29183990
O        2.69079997       9.12016005       4.52978997       1.44271923      -1.00813835       0.16167822
O        9.48765998       0.05105846       8.22864997       2.79669889      -1.55408475       0.85021612
O        7.22266997       9.55591003       0.60022503      -0.82928792       1.51423430      -1.18504258
O        0.40992595       8.48875996       0.91599605      -2.77438443       0.17482105       0.94388773
O       11.41070005       2.39284997       7.30776004       2.13746793       2.00504933       5.69270708
O        7.81012001       5.33959998      10.42270004       0.35871877       0.55586902      -0.39884498
O        5.60460002       3.15669002      11.95659995      -0.42616890       0.14236727      -3.05530993
O        8.64457006       8.97060997       6.21874996       2.14101367       0.44683725      -0.31083032
O        5.13156003       4.04671002       9.42522998       1.10269312       2.01609197      -0.17709499
O        1.86352997      10.27989998      11.82479998       0.74913763       2.08724207      -1.52759572
96
Lattice="11.98397258 0.0 0.0 0.0 11.98397258 0.0 0.0 0.0 11.98397258" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.72427993 stress="0.03859196456700662 0.002971440587881533 -0.003266768121598595 0.002971440587881533 0.05116975645235929 -0.00032846283809660743 -0.003266768121598595 -0.00032846283809660743 0.04594961480166919" free_energy=-2685.72874831 pbc="T T T" config_type=melt 
Hf       0.58928105       3.68682003       3.38438998      -0.80402189      -0.21883994       0.37066889
Hf       4.67254995       3.35363000      10.81210005      -4.59369300       1.53529089       3.70616678
Hf       0.15069702       6.36770001       1.01019999       0.99758537       1.81893682       8.69260334
Hf       5.81893006       8.86032005       0.03464195      -2.61340339      -2.44165138      -0.83709229
Hf       9.78441005      10.38970001      10.14430001       0.08261988      -1.69937938       1.12748420
Hf       1.25051999      11.24479995       9.75020994       4.98286096       3.22882051      -1.43749939
Hf       4.42628003       9.01035004       3.20573999      -5.15863642      -0.57710954       1.54307985
Hf      10.71970002       2.21937995       5.52558002       0.75709594      -1.32014507      -0.09178088
Hf       1.66957998       2.59096004       0.44819003      -0.89556071       1.85624684      -2.54373803
Hf       8.46932005       8.72574004       1.86297002       4.35980950      -2.55267931       2.44163257
Hf       7.46239001       3.94899999       6.57667005       0.29909848      -0.80147053      -2.58477677
Hf      11.69938055       9.90973004       0.50443105       5.97437218       3.34502325       2.65015350
Hf       5.91024002       6.51085000       9.21908999      -0.52179675       1.42117999       0.01832604
Hf       7.25696998       4.06624003       9.59149996       1.81133729       0.18589112       3.12455698
Hf       9.69257003       9.67214994       4.93898003       2.89596471       1.65484244      -4.70202862
Hf      10.01500001       5.78359999      10.15729998      -4.11578549       5.32910795      -0.57972976
Hf       1.71589000       9.67011003       5.77770004      -0.46366541       2.35882445      -0.18302469
Hf       5.19565994      11.10229997       5.84517004      -1.88265716      -1.38959857      -7.44519492
Hf       9.59814999       2.71819999      11.91889362       0.88545275      -0.40721167       2.70998850
Hf       7.57919000       5.68955996       0.52074603      -1.28874056      -0.23177934       0.45727900
Hf       8.66299004       7.21894998       7.32627005      -1.73930307      -0.95146028      -2.11806312
Hf       2.34700998       0.83866896       3.70863997      -0.20173319      -3.98712078       7.07390744
Hf       3.37788005       5.80911003       1.62569994       1.52527420      -2.03054221       2.80334329
Hf      10.10659999       0.39902806       2.79931998       2.91116577      -2.24457713      -2.39718301
Hf       3.52958995      11.49860000       0.11752898      -1.07001398      -2.34811621      -4.73267828
Hf       0.37695706       3.11475995       8.92209000      -0.80432238      -2.84646548       1.00677065
Hf       4.37039002       7.82386005       6.84899996      -0.34830044      -4.61078381      -1.73684876
Hf       0.91402598       6.03167002       6.64667994      -1.15013439       1.99253297      -5.54704190
Hf       5.24236004       5.41278004       4.46868005       0.25354194       5.32921302       2.65237507
Hf       8.23663996       0.06878021       7.57327003      -1.62275709       1.81260073      -4.76021125
Hf      10.11759996       6.06269005       4.66575995       3.69375044       2.40107916      -3.66084054
Hf       5.45415003      11.98069772       9.27608995      -0.33689965      -1.31613731       2.23926260
O        7.87524996      11.18440001       5.83371001       0.29483271       0.21414473       2.53627623
O        5.95725997       0.09362335       7.27412995       0.30486343       1.05188971       4.39551604
O       11.20160001       6.60462003       3.02520000       1.37362569      -3.53434276      -3.56722844
O        9.73763996       8.12921994       3.55561003      -2.71871311       1.62839357       1.83475421
O        2.23238999       0.66791401      11.33640005      -0.41770594       3.72668785       1.39486519
O        7.30647996      11.84204160       9.87345000      -0.48699720      -0.63012288      -2.83590650
O        0.59891005       0.91133306       8.71140996       0.59746336       0.58265693       2.79135626
O        6.14260002       3.90556001       5.01165994       4.29663282      -2.71164231       2.33063536
O       11.31450006       2.07030005       2.95224997      -3.48785928       0.67719498      -1.56397738
O       10.42329995       4.17090997       4.61469001       0.87751382      -4.02713766      -0.13596946
O       11.42011157       2.40013996      11.59480002       3.20683802      -0.39673564       0.56108126
O        2.06747004      11.65405861       5.74045002      -0.56191449       0.35067505      -0.81665406
O       11.71755760      10.17939998      10.39190003      -3.48319275      -1.18050441      -2.25219566
O        1.30144001       4.59864994       1.41082995      -2.65164963      -1.12893118       0.57453090
O        3.42845996       3.96250005       0.65512304       2.11175069      -0.57472303      -1.05167281
O        3.60658002      10.57069994       1.65610004       1.16757767      -1.13884906       2.74384590
O        8.26255997       2.82054000      10.55540000       1.14575768      -1.16446261      -0.83362570
O       11.67443460      11.32590005       2.10578999      -1.02778600       0.31424266      -0.38217137
O        4.81629998       1.50205998      10.42380004       0.99086927      -2.75184388      -1.00815586
O        4.27466001       7.26710003       8.85300994       0.11477133      -0.24858614       0.15086267
O        3.90209005       4.71636995       3.51354006      -3.07883591       0.19229620      -3.73586768
O        9.13302002       8.08069995       0.07327300      -1.42204427       0.37101036       0.62430349
O        0.92840495       4.71905004       7.91508002       0.96388295      -0.54560967       2.05913583
O       10.45629998       0.16310906       5.02846003      -1.14660959       1.81439690      -1.77572085
O        7.91512004       5.46173002       8.18609995      -1.45315709      -2.18184499      -0.18756206
O        8.69751994       2.05587003       6.56211995       0.39732163       0.74334380      -0.01181335
O        2.08375002       2.24684997       2.46393005       0.47758905       0.32048501      -1.19272586
O        4.76287998       7.49672996       4.81072000      -0.32780092       0.37615795      -0.68716032
O        9.99364002      10.46549995       0.09954703      -4.68380560       1.15438056      -2.20868853
O        8.73231996       5.60052995       5.86102999      -4.92478408      -0.91167644       1.58287595
O        5.84598004       6.88903002      11.51969994       0.19457930       1.75794478      -1.85917824
O        5.73849004       9.76292003       4.13223002       2.12236276       3.06146523       2.58642248
O        0.81086902       5.12867996       4.68362003       1.10041455       0.34320344       3.01567691
O        4.86141999       5.64175002       6.42543999       0.15629454       1.01133579       1.08350099
O        8.99522998      10.41800004       2.86755995       0.91707199       1.55265098       1.20397736
O       10.87000001       4.23189005      10.15540004       1.80392150      -4.92988151      -4.02401097
O        5.02379995      10.29889996      10.86879994       0.25454593       1.35458367       1.08697372
O        9.28109003       0.97604196       0.79882896       0.26526298       1.81152629       2.03701647
O        3.97681000       9.56217998       6.30122000       1.87651258       3.50026670       0.92451635
O        9.28348994       4.91517998       0.70364003       0.89118057      -2.97653212      -1.12664431
O        6.65213001       7.86490995       7.89491003      -0.06683922      -1.33751493       0.65395650
O        9.63540001       7.55837995       8.84200998       2.01883795       0.19480134       2.77079852
O        4.28756004       0.28701494       4.41704998      -0.74062475       0.39853691       0.42718807
O        6.73246002       3.08131004       8.14355997       1.33303307      -2.88211892      -4.01852464
O        0.73172099       1.97172996       4.58854003       2.91387559       0.96354265       1.34647704
O        3.05085002      10.61320002       9.00884006      -1.35068440       2.01724278       0.93541745
O        0.01190500       9.40866996       4.94642998      -3.55083636       0.06249236       1.73538246
O        4.65702999       7.44258997       2.01891002       0.71226049      -0.34900717      -2.18894795
O        2.30386001       3.19177998      10.76269996      -0.45260660       0.41915190      -3.03743228
O        7.64789004       6.66924995       2.14261997      -0.29310711       1.56477821       0.05571727
O        2.05902002       6.85020003       2.24967004      -1.36376758      -0.06325401      -1.15624161
O       10.87339998       6.52530998       6.45819997       2.65011513       0.43971093       0.75269173
O        2.25734002       7.69463999       6.60590004      -0.65354429      -1.80648689       0.77579158
O       11.25490004       6.20533000      11.39009999       1.44188974       1.89738215      -0.32332409
O        2.52100000       9.73765997       4.17481003       3.49355169      -1.50727592      -4.18509308
O        9.68843005      11.03860001       8.24092998       0.19809492      -0.24751597       1.55640791
O        6.75553995       9.41934996       1.49020004      -1.76717908       1.30176704      -0.02489325
O        0.49743804       8.30642994       0.94143800      -0.70072931      -2.43225362      -0.40203419
O       11.61360000       2.69522000       7.19158997      -1.41282709       0.19104100      -0.22516361
O        7.97241002       5.91444004      10.54280005      -0.24884709      -0.76571316      -0.86458861
O        6.22954002       3.91232005      11.82759756       0.84989310       1.34077027      -0.83232553
O        8.62176997       8.61450001       6.00781005       0.00544758      -0.85091246       1.17788077
O        5.28985996       4.24792005       9.21602005      -1.67816043       3.77777248       2.07198669
O        1.64113003      10.56529996      11.61634253       0.81366867      -1.49896607       1.47781222
96
Lattice="11.96522991 0.0 0.0 0.0 11.96522991 0.0 0.0 0.0 11.96522991" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.49104164 stress="0.04362287282353534 -0.004586829039067202 0.016511224016482667 -0.004586829039067202 0.05443764627301195 0.0007864168554468524 0.016511224016482667 0.0007864168554468524 0.038405845092955686" free_energy=-2683.50795713 pbc="T T T" config_type=melt 
Hf       0.64175905       3.83574999       3.75258003      -0.81275513       3.22177793       0.25490448
Hf       4.23415996       3.45091003      10.39230005       0.38608533      -0.02776353       2.11033249
Hf       0.01690771       6.37879999       1.45645995       1.93873380       0.64458426       2.75960743
Hf       5.77385005       9.59977000       0.62572804       0.96088162      -5.19684822      -0.33693143
Hf       8.80961003       9.72512003       9.91412005       1.34358803      -1.39742333       3.91397965
Hf       1.26208001      10.95309997       9.64065005      -1.12837291       0.43425780       1.57127920
Hf       4.64307002       9.24157996       3.57232002      -1.71984736      -3.04355707      -6.30223056
Hf      10.68930003       2.16577003       5.90039995      -4.28015961       0.10243197      -1.83554570
Hf       1.76017996       3.10774998       0.57811097      -2.49655297      -1.73530866       1.03700512
Hf       8.67585001       8.19256001       1.54295002      -2.19153970       1.88240640       7.11839628
Hf       7.85219996       3.88587999       6.64408996       1.20677810       0.68823205       0.62214244
Hf      11.51390000       9.99463001       0.45308796      -0.08048792       4.13294277      -1.85032038
Hf       5.85361003       7.04384996       9.32800003      -3.70166618       0.95870384       4.96831239
Hf       7.86779005       2.75490002      10.29480006       0.73872197       1.74413376       1.80536122
Hf       9.53617002      10.36490003       4.95626996       0.93857109      -3.94881651      -2.59455596
Hf      10.06279999       5.87667002       9.93148997       0.12249925      -0.88899120      -2.70720105
Hf       1.29704995       9.48454999       4.98564005      -0.56636478       1.71911111      -1.10633883
Hf       4.67177006      11.65401895       5.88857004      -1.65680625      -3.80820649      -5.74125887
Hf      10.45559995       2.73846003       0.32935205      -0.39211637      -1.37224432       6.95065084
Hf       7.97667999       4.90781006       0.71207500      -1.57409369       2.46133701       0.67781280
Hf       8.54022999       6.99656996       7.15797995       0.11649502       1.47607531      -2.49323911
Hf       1.95750001       0.95151899       3.74202000      -0.31151277      -2.91062963       3.17998818
Hf       3.92365997       6.11299001       1.16190004       0.56666048       3.17245956       4.38499610
Hf      10.33390004       0.16948904       2.24245997      -3.53411764       0.43229317       0.47773868
Hf       3.55491001      11.56000000      11.75879093      -0.70851493       0.36445180       4.70658229
Hf       0.54322503       2.86060996       9.01955997      -2.00669181       1.72693222      -0.92540428
Hf       3.91152005       7.94715004       6.68403994       0.25079910       3.36254097       0.86913536
Hf       1.31530996       5.80049004       6.47777996      -1.62617853      -0.27007839      -0.35911244
Hf       4.70498003       5.54285004       5.12231002       3.84211856      -0.72563596      -5.61420756
Hf       7.96461999       0.44052196       7.70068999       2.07871183      -1.79279263       1.09544136
Hf      10.19899997       5.94164003       4.54277997       2.98194075       5.07632000      -2.54057897
Hf       5.30339994      11.82270990       9.45907003       0.78076111      -1.32862584       2.57463605
O        9.02838995      11.57306794       6.37626001      -0.63528757       2.04722461       0.42170308
O        5.70297999      11.23659886       7.43545004       1.79531889       2.72688533       2.24240899
O        0.16241304       6.18972997       3.47718998      -2.11636901       0.95968710      -2.65904337
O        8.91587001       6.95409997       3.15176995       3.85640700      -0.73192049      -0.57824510
O        4.01927998       1.36352003      11.13177387       0.05015480       1.65674199      -0.12483837
O        6.93192995       9.69454001       9.63640000      -0.03469490       0.89456531      -0.64505584
O        0.97663605       0.87044296       9.44407006      -0.69093975      -0.49566342      -1.45911626
O        6.18824999       4.60757995       6.03672005      -2.58534161       0.03843717      -0.65789796
O       11.69645196       1.35188001       1.34456998      -1.56864019       3.93779188      -1.63545720
O       10.82129997       4.20115004       4.19031002      -0.81030326      -2.52348828       1.50883607
O        0.60025299       2.81283997      11.00960002      -0.59289681       0.56243402       3.65265683
O        1.22331003      11.52140005       5.36679999       1.13176540      -1.27404883      -1.69050739
O       11.73680996       9.85763004      10.18690001      -0.21189262      -0.11753217       0.05137939
O        0.56337603       4.36534004       1.89605999       1.43984497      -2.57136211      -4.60790386
O        3.23821000       4.23620996       0.15791399       1.68848744       0.73179529      -0.20683387
O        4.40739004      10.72890003       1.48966000      -1.67585844       0.17442834      -0.61376913
O        9.74522999       2.54039994      10.69790004      -2.90375819      -0.80579335      -5.38709577
O        0.04031828      11.26270005       2.30372004       1.44648786      -2.85129777      -0.58659787
O        6.35638002       1.63445005       9.56051998      -1.34258606      -2.40633824      -0.57811410
O        4.09847999       7.71076998       8.58290997       2.09221385      -0.34696402       1.63526621
O        4.49810001       5.35263005       3.17438004      -0.65186553       0.52377491      -0.86666290
O        8.44250003       8.20529006      11.78029998       2.07145470       2.15268483      -8.31989756
O        0.94948395       4.01135003       7.09383004       0.29941686      -0.23440435       2.21640485
O        9.99141005       0.65347206       4.20409995       0.41618607      -1.89112331      -0.51291033
O        8.80876002       5.05838997       7.83931005      -0.40270563       2.79731639       0.65705758
O        8.83302000       2.89912005       5.45218997       1.70458079      -1.59714842      -0.32801469
O        2.33526995       1.77937997       2.05098997      -0.30976550       1.10310179      -0.29066121
O        4.90505997       7.97768997       4.90125000       0.81054048      -6.21162921       2.83030053
O        9.72439996      10.99820003      11.66595486       1.54865693      -2.96294314      -0.41089361
O        8.51423996       5.79601995       5.16347998      -3.34126999      -0.90760426       5.88343636
O        5.89663999       7.83193002      11.39009996      -1.61073014      -0.22048797      -4.11896789
O        5.66049996      10.59229994       4.03960999       1.66182772       6.46983676       5.02185418
O        1.78172994       4.94726002       4.80992000       1.26167743      -0.49906627      -0.01744382
O        3.50895001       6.06595003       6.39051000      -2.12101810      -1.09074657       2.14835977
O        9.41976006      10.19480005       2.25778002       2.10873186       0.45652968       1.20331168
O       11.03080002       4.26508996       9.58543997       1.98551702       1.24652580      -0.66029663
O        5.55020004      11.15490003      11.35539995      -0.52045665       1.55920508      -3.59908586
O        8.78676996       1.45365997       0.72701598       2.47848486       0.79984647       0.36767362
O        3.81771001       9.82747001       6.06176998       0.56743356       4.84694118       0.25161843
O        9.21149004       3.87159997       1.79536001       1.68043007       0.13615308      -2.41307581
O        6.56731003       7.21515999       7.47861006       1.58414161      -0.51587342       0.95561211
O        9.69546995       7.70857005       8.65597995      -2.18883921      -0.20979882       0.60685937
O        3.78448999       1.23149999       4.62878999      -2.02831589      -1.94832263       0.77766194
O        8.36790998       2.36768005       8.15980005      -2.82312717      -0.62364277       0.00959275
O        0.09715204       2.09267994       4.57606999       6.00250861      -1.02809266      -1.93093936
O        3.35047999      11.23490004       9.86253004       1.40609539      -1.09317231      -3.39118395
O       11.30340002       9.06450999       4.67954997       0.49245386       2.61428546       1.15303989
O        4.67285997       7.97824001       1.59207997      -1.05747475      -0.65746135       0.87291639
O        2.51955005       3.35195997       9.69895997       0.40241065       0.29521319      -1.91977182
O        7.30541001       6.70929998       1.13052003       0.41346510      -3.20094826       0.90347037
O        2.15576004       6.62724004       1.69115997       0.22989684      -1.44494183      -2.41056581
O       11.51139999       6.61517000       6.39064999      -0.96307887      -1.65229573      -1.42893200
O        1.99216005       8.15153005       6.38936995      -1.43090762      -0.43525210      -0.33780594
O       10.52589998       6.00308998      11.68977787       3.81577853       1.19769402       5.10031188
O        2.79620998       9.56899005       3.57188006      -3.84139966       0.44362243       1.48788305
O        9.07484998      11.22642387       8.81065998      -1.27938744       2.65331479      -0.84050687
O        7.06785999       9.43057998       1.94763001      -0.09889014      -0.43795739       0.24335182
O        0.01647014       8.30596000       1.09926996      -0.98795806      -1.34665142       0.04581921
O       10.63790003       2.61017004       7.71342004       3.18863140      -1.87917060      -0.46056353
O        8.53487005       5.15183004      10.80659996      -1.18466630      -1.61719518      -2.17120944
O        6.61914006       3.94466002      11.54791895       0.55199014      -3.44430111      -0.02144317
O        8.42870005       8.92270000       5.65868005       1.75286464       0.17633097       0.73443535
O        5.08630006       5.15805004      10.12730000      -0.01739906       1.96342373      -2.62975389
O        1.57240997      10.76690005      11.58034891       0.62640126       0.95477801       0.85646327
96
Lattice="11.95255082 0.0 0.0 0.0 11.95255082 0.0 0.0 0.0 11.95255082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.66833051 stress="0.053032984208428675 0.003178781480069891 -0.0011772490532649272 0.003178781480069891 0.05933294650282292 0.0007596374171233944 -0.0011772490532649272 0.0007596374171233944 0.04816197859101853" free_energy=-2690.66833051 pbc="T T T" config_type=melt 
Hf       0.71953603       4.58148994       4.07852003      -1.46418955      -2.01907624      -3.52623560
Hf       3.94682001       3.79199002      10.27089995       0.35741203      -1.23443825       5.12513539
Hf       0.31104505       6.65446004       1.17905005       1.25393502      -0.35148436      -0.17987019
Hf       5.49323996       9.33816998       0.37931396       2.06905901       3.75481934      -0.89217053
Hf       8.98490003       9.39408999       9.99664999      -0.46212552       0.35145512       3.54320344
Hf       1.62139997      11.09349996       9.27399004       1.58913754       4.50441408      -0.29261814
Hf       4.63139997       8.85901994       3.83513000      -0.64407863      -1.30730685       3.26318687
Hf      10.41599997       1.67274000       5.35603006       1.42267500       3.84821765       2.46608378
Hf       2.12348002       3.19876006       0.80072995       4.03052145      -0.86799420       1.66483497
Hf       8.80566997       8.07673996       1.62470999      -3.07370883       5.59391166      -1.23405512
Hf       7.80797000       4.01307001       6.71199005       4.48233682      -0.03493361       3.01099586
Hf      11.80874586      10.03320005      11.82428178      -1.59374035       0.23322974      -0.46859805
Hf       5.13720001       7.21138998       9.46291002       5.10275210      -1.47714567       2.75787029
Hf       8.16769994       2.12527003      10.49349995      -4.23323921       5.21513920       1.27671814
Hf       9.44139997      10.46780006       5.27016998       0.71259713      -4.97573208      -2.96183741
Hf       9.89466999       5.90799001       9.74735002       1.60099998      -4.66906776       1.63978194
Hf       1.18179998       9.22177998       4.99751999      -1.70372143       1.75691458       0.53483335
Hf       4.30037001      11.79618982       5.83710995      -1.36071294      -1.63265644       2.89428484
Hf      10.71410006       2.71429998       0.28834704      -0.34803482       4.39285825       2.48056890
Hf       7.98366998       4.63151005       0.80409399      -0.46038464       1.41203998      -1.01893699
Hf       8.35444002       7.40551996       7.29010004       2.23778708      -0.29792137      -2.71503412
Hf       1.91208003       0.91151001       3.81115999      -3.19773720       1.08965298      -1.88267001
Hf       4.14590995       6.35487999       1.30145003       1.75725597      -0.79657423      -2.60406601
Hf      10.67879999      11.73726088       2.29055003      -1.36954960      -6.41171273       3.05963447
Hf       3.20992996      11.89308114       0.00561698       0.20985631       2.49774246      -0.87095625
Hf       0.18596795       3.54239004       8.75808998      -1.31230118      -0.57959110       0.32814354
Hf       3.33551995       8.27604002       6.97701002       1.48801266       0.47009423      -3.51125111
Hf       1.94438001       5.57528000       6.57485999      -5.56607138      -2.09165187       1.00490708
Hf       4.61314998       5.32068003       4.84065005       0.61676887       0.93756267       4.10976122
Hf       7.97556998       0.62269897       7.94854000      -0.60550539      -1.79666212      -1.62765625
Hf      10.03579997       5.84228994       4.25768996       1.92861710      -1.29812897      -0.83400686
Hf       5.63597003      11.10650003       9.53750004      -1.05435307       0.65918464       6.79090595
O        9.30263002      11.91627710       6.39920997      -1.83493151       3.89375050       3.75152341
O        5.60506002      11.72182679       7.79414998       0.29105025       2.28419284      -7.35770285
O        0.48860103       6.52753996       3.26251998      -0.90593464      -2.65558877      -0.96781028
O        9.66586003       7.37532005       3.11747004       1.50697753      -1.68374787       0.57090403
O        3.68680004       2.34736994      11.86619770       0.81411935      -2.66135015      -2.20168953
O        6.21140001       9.38722002      10.37159995       0.62209735      -1.56748762      -1.40900659
O        1.04472000       0.00636055       7.71124004      -0.02885061      -0.90264612       2.26356986
O        6.26923996       4.73589001       5.95471994      -2.54925874      -0.39426572      -1.64626780
O       10.48620005       1.46635005       1.85559001      -0.98248909       4.90819663      -1.07512699
O       10.54769999       3.75697000       4.08957996       0.98239106       1.25585312       1.43299586
O        0.58351098       2.98864999       0.00742074      -3.45582058      -1.74090716      -4.56116358
O        1.51624000      10.96849994       3.88311005       0.12471172      -1.13449571       1.66694704
O        0.71825400       9.63698996      10.16499999       0.09346272      -1.28101815      -1.43047622
O        0.86192999       3.61793004       2.24661006       0.93813163       2.26145432       3.58308621
O        3.68679000       4.62677995       0.25119302       0.39190512       2.45336335      -0.27051784
O        3.55749005      10.06320000       0.59790699      -0.42953892       0.84123320      -0.43982045
O       10.26910002       3.80113001      10.30389999       0.28599631      -1.90962659       0.07880023
O        0.17253005      11.33419995       1.15996004      -0.00595031      -0.39432709       2.61197996
O        7.08274001       0.64689105       9.75733004       0.24976068      -0.51306513      -0.14351164
O        4.37946004       8.72597001       8.46985995      -1.87567198      -0.05024264       0.82913489
O        4.43984994       5.42231998       3.03401996       0.62912192       0.53743588      -0.62507064
O        8.70937998       8.10683002      11.50460005       0.56789354       0.17297000      -0.33350744
O        1.65903999       3.93945999       7.52262998       1.01935132       0.82988958      -1.33834460
O       10.49719998      11.89261547       4.38446995       0.87142956       1.73337086      -2.91467643
O        9.31351999       5.45417998       7.77487004      -2.96494614       0.55207552       0.10552480
O        8.50400994       2.53843995       5.72053995      -1.04156627       0.09266350       0.39799602
O        2.00567998       1.13557994       1.68403003       2.26490752       0.49916902       2.37273946
O        5.13849005       7.87125003       5.73492998      -2.83226399       0.25945073      -2.49534791
O        9.93259005      10.63420000      11.34270000       0.99409812      -2.22595643      -1.96183391
O        8.59521998       6.35019997       5.25696002      -1.64239661      -0.42805764       3.77630547
O        4.93152996       7.45821003      11.60330003      -0.12442036      -0.28317359      -1.28554607
O        5.06660000      10.59419995       4.59986998      -0.55275645       1.92299914       0.27415687
O        2.73146994       4.53598001       4.87403006      -1.03533437       1.28849848       0.83044419
O        3.73432995       5.99687001       6.83187999       1.27341700       2.09452897       0.59247843
O        9.54616002       9.97392998       2.63889003       0.90415295       0.83738908       0.33795571
O       11.83559882       5.34143002       8.81914002      -1.21872978       1.35233507      -0.24136709
O        5.40521002      11.55230005      11.58868087      -1.14632507      -1.22930163      -0.58357456
O        9.57531994       1.47775996      11.41050001       1.27080008      -2.88400085      -0.07572617
O        2.68644002      10.30079997       6.54075004       1.87357630      -1.92779944      -1.76888357
O        9.71550005       4.30163997       1.68177004      -0.87783347      -0.71218192      -2.95622391
O        6.64403000       7.29266003       8.01551003      -1.19453181      -0.30420634       2.34634805
O        9.75918005       7.79494996       9.03264999      -1.72155230       1.69553269      -1.49157774
O        3.44018999       1.37688999       4.97050997       1.35305460      -2.19131778       0.44261698
O        7.78464997       2.80980003       8.61549999       0.18596555      -1.00562130      -3.43933420
O        0.38228501       1.78724998       4.82156995       2.22846743      -0.23688751      -1.70624103
O        3.62013995       0.01476176       9.66958003      -0.54225617      -2.64861510       0.57489381
O       11.08560004       9.62912004       5.64645003       3.82860462      -1.25491028      -1.06861752
O        4.91038996       8.53476003       2.04530006      -0.34372131      -3.18339601       0.94493171
O        2.12423004       3.72864998      10.11689994      -0.39151123       0.49278331      -1.45326327
O        7.25026995       5.98996000       2.13798002       1.02774218      -0.09629457      -2.67549929
O        2.40619000       6.76189996       1.32203005      -3.23907185       0.69575322      -0.50645424
O       11.83243079       5.69266995       5.42913999       0.41535934      -0.32017298       1.32094106
O        1.29163005       7.69201998       6.70305002       3.64394234       0.82632717      -0.80491966
O       11.65770004       5.74816002      11.54306480      -0.67981562       1.52768369       1.28468905
O        2.76511004       8.25788995       3.95231998      -0.49492317       1.61490026       2.12556016
O        8.19455003      10.69609999       8.59717996       0.15821231       0.82335393       0.66635009
O        7.36713004       9.64612996       1.54918995      -2.10654542      -3.13631827      -1.39098004
O       11.49129997       8.40345002       0.98021100      -0.02764848       0.04200091      -0.50618888
O       10.91969995       2.59632998       7.28028998       0.18726394      -0.59461760      -0.36813986
O        8.22751003       5.23690998      10.76540005       1.36691179       1.22628013       1.50378603
O        6.98702996       3.04053004      11.85954025       2.10948934      -0.30164416      -0.12480973
O        8.41339000       9.12579000       6.29132003      -0.44424048      -1.45032443       0.67537033
O        5.37124004       5.20164003       9.83388003      -2.63788912       1.62857881      -1.40929035
O        1.25507999       0.14936804      11.27309994       2.44409004      -2.21560606      -3.66440528
96
Lattice="11.94252656 0.0 0.0 0.0 11.94252656 0.0 0.0 0.0 11.94252656" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.54663898 stress="0.026276977571285755 -0.0011491506779575148 0.020676578992557475 -0.0011491506779575148 0.016884893293781858 0.0021633240336944508 0.020676578992557475 0.0021633240336944508 0.0018994045416044559" free_energy=-2693.54663898 pbc="T T T" config_type=melt 
Hf       0.75520203       4.39227998       4.02498997       5.38513979       1.66866540      -0.95152519
Hf       3.42228003       3.92965994      10.48460000       0.31943736      -0.34784712      -2.11701831
Hf       0.51382804       6.74121994       0.80032603       4.04022807      -4.10388191       1.07221982
Hf       4.85667002       9.21541002       0.40611696      -0.96609527       3.98748045       1.03060958
Hf       8.95103998       9.27855003      10.23299998       0.22726765       0.78363324      -4.32721655
Hf       2.37204003      11.12379996       8.80477997      -0.24369601       4.99479704      -4.19939302
Hf       4.29604997       8.78608001       3.99046997       1.02267522       3.81704497       2.29093388
Hf      10.39110004       2.28386000       5.32907995      -0.63451968      -3.15463687      -0.63668769
Hf       2.56743004       2.84624002       1.13051002       0.31358159       4.35045950       2.72974253
Hf       8.87656996       8.54578001       1.50811002      -2.65654602      -0.52820734       5.81129496
Hf       7.76793997       4.15749003       6.85473999      -1.72536503      -0.66573900       1.21960677
Hf       0.34398298      10.07140004      11.20869998       3.67956998       0.20236478       2.86718247
Hf       5.08162005       7.20754002       9.65673999       0.71131417       2.15412512      -0.47195533
Hf       8.30021002       2.21395000      10.33580006       0.21455557      -3.37904000      -2.39512158
Hf       9.72362005      10.32040005       5.32415999      -6.98840339       5.03225999       0.45953182
Hf       9.97373000       5.59606003      10.03349996       3.09534721       0.12350365      -3.19601601
Hf       1.21036002       9.49239996       5.17848003       1.03883119       0.10023618      -1.02845064
Hf       4.29054004      11.51421059       6.03054001       4.53996733      -2.94238890      -5.00187099
Hf      10.81839994       2.72754003       0.25780404      -1.47475703      -0.10219542       4.09538699
Hf       7.77003994       4.86423000       0.61518498       0.26314820      -3.62337920      -2.20207461
Hf       8.06544001       7.47364005       7.28156995      -1.36491585       0.46121377      -1.01755409
Hf       1.96293003       1.00177006       3.53569999       0.86469718      -2.42766528       6.57667719
Hf       4.31846000       6.28410994       1.26720000      -4.67256126      -1.44132612       2.17014921
Hf      10.45759997      11.51114459       2.38950001       0.57459707       8.64369746       1.64429785
Hf       3.11575001       0.32585697       0.15150695       4.73043148      -5.94690829      -0.49565680
Hf      11.87667404       3.52940999       8.64291001       1.35184619      -0.03835037      -3.76148189
Hf       3.60322997       8.09538004       6.94924000       1.05657675      -1.84370546       3.57552893
Hf       1.62781999       5.64232000       7.04807002      -0.51641982      -0.65696600      -2.66367353
Hf       4.67044997       5.28917006       5.13083998      -5.57954976       4.23739343      -2.98689053
Hf       7.67747999       0.40768000       7.60977004       4.10599593       0.78692374       4.06600309
Hf       9.98474005       5.74349995       4.36158996       2.83265605       3.57562115      -0.79381599
Hf       5.79710004      10.93630003       9.84861997      -2.67142604       5.21871118      -0.50507310
O        9.49502994      11.50198359       6.82407003      -2.05790297       0.51641622       1.29665975
O        6.40067999       0.69262904       6.44847995      -1.87329437      -0.43193331      -2.21888996
O        0.51087346       5.36141995       2.36500003      -0.99034270       0.79419465       0.75343262
O        9.34971006       7.20443997       3.15095000      -0.08196137      -0.85795915      -1.77804866
O        3.85988000       2.14928002      11.40210000      -1.64888192      -0.66508978      -0.21801159
O        5.68579999       9.17604004      10.54459997       1.42457809      -0.65307326      -1.30869208
O        1.11684000      11.71852656       7.52443997       2.37372817      -1.54567895       2.05076374
O        5.85511994       4.41816003       6.17395005       3.48644962      -1.55110606       2.03085966
O       10.00349997       1.31683994       1.46305994       0.62524393      -0.15588725       2.13747157
O       10.79619998       3.97535002       4.38033996      -1.32550851      -0.78891914      -0.99149478
O        0.69708396       2.85415995       1.05009000      -0.93616115      -0.93776563      -1.23846591
O        1.14750997      11.27760000       4.18791994       0.21713407      -0.98560334       0.36633458
O        1.65272004       9.73609999       9.59317996      -3.64773321      -3.12227752       3.49112167
O        2.58867006       3.50568998       2.87031998       0.13827277      -0.33690480      -0.04192818
O        3.53925003       4.50743997       0.34745205      -0.28479411       0.75362901       0.79645293
O        2.89704998      10.09569998       0.64241096       3.14031093       1.76046858      -1.89329662
O       10.74089999       3.63706995      10.35390003      -1.15441423       1.78441338      -1.98243100
O       11.93912748      11.29990004       1.44522999       2.48427741      -1.86067191      -2.93705654
O        6.80859000       0.99704906       9.76224003       0.11022047      -1.71647638      -0.73395163
O        3.78859995       8.36080998       8.94221994      -0.71996469       0.85621862      -1.22648613
O        4.37325004       5.50815001       3.16369997       1.60384528       0.92716922       1.13033080
O        9.57465005       8.33098006      11.70847657      -0.24991861      -0.62911644       0.44808229
O        1.67923997       3.73975000       7.26300995      -2.65880865       1.37137011       1.91239392
O       10.32400000       0.38323998       4.50776995      -0.16800291      -0.57474367      -1.67770744
O        8.42706998       4.92993002       8.41740000       0.49550602       1.99327702       1.34697494
O        8.50896001       3.03963001       5.63804995       2.95325104      -2.13825900      -2.31697267
O        2.98687999       1.00593000       1.95445000       0.93089767      -0.07586512      -2.58125474
O        5.23924002       7.77317999       5.52558001      -2.79247017      -2.41295859      -1.22196721
O       10.64420004      10.17040000      10.23470000      -0.90892877      -0.03941073      -0.23595138
O        8.84625995       5.97397997       5.76616997      -3.04981125      -0.35969968       3.01030673
O        4.90971001       7.38249003      11.72226254      -0.27245109       0.28424350      -2.18984203
O        5.12856003      10.66290001       4.40668004      -0.81761302      -3.25790728      -0.53357451
O        2.69012994       5.17945000       5.31470998      -0.16785008      -0.03093664      -0.17935211
O        3.41904002       6.02400004       7.68450996      -0.25059246       2.55550764      -2.74845267
O        9.48588997       9.99848005       2.74900003      -2.42550600      -3.36893162      -0.17884976
O       11.08520005       5.37368003       7.96569997       2.38044542      -2.58288042       3.18554672
O        5.33939005      11.67020005      11.58549995      -2.64696191      -1.87777656       0.26930203
O        9.92696999       1.42718005      11.12519999      -0.95869892      -0.54723979      -2.70620742
O        3.13922006       9.83072003       6.04395003       0.64520229       0.96556935      -0.31036936
O        9.65461996       4.47689004       1.03191001      -0.43073943      -1.21953965       0.20637952
O        6.17454001       8.01670996       7.90992001       1.96871221      -2.27134532       1.14860274
O        9.15423000       7.70942004       8.85012001       0.25724896       1.34266292       2.30224653
O        3.45932001       0.75569000       5.08471997      -5.01708247       5.15973040      -4.64044712
O        8.25711004       2.23507000       8.36413000       0.16553412       1.29341624      -3.85392398
O        0.91815804       2.39523994       4.15504002      -3.26345163       0.39220164       1.67645563
O        4.45939005      11.84463379       7.78230002      -0.99448269      -1.37538762       9.74160483
O       11.07779998       9.31639996       5.04925998       7.82359070      -3.80909415      -0.20356366
O        4.42293000       8.61446996       2.15820002       1.22912038      -3.21222099      -0.58317945
O        1.60047997       3.51163998       9.95389000      -0.32748005       0.56222177       0.01133025
O        6.14190001       5.83991006       0.99498205       3.34389391      -1.54463813       0.67500893
O        2.48625000       6.98811997       0.54012704      -1.03971293      -1.57890297       0.66420580
O        0.18711598       5.97747996       5.32128996      -1.44059930      -0.92215720      -1.17166556
O        1.69006002       8.24947004       6.95335002      -1.26298851      -1.69738282      -1.40071453
O       11.42236958       6.09963995      11.25119997      -0.69113627       0.04190055      -1.36033086
O        2.35977004       8.54575995       3.80403006      -1.30996170       0.68338054       2.36062982
O        7.55536001      10.68279996       9.39920001       4.57373400      -2.33050154      -1.06765928
O        7.02064998       9.03027004       1.32618999       1.31766153      -0.36008063      -1.17407033
O        0.35157341       8.50288998       0.61263597      -1.93719760       5.81516811      -1.59401771
O       11.11209999       2.32217998       7.00809994       0.72684489       1.49411180       2.41795667
O        8.39479005       5.75907002      10.95690005      -3.12484656       0.09301511       1.94869765
O        7.24485002       2.71837999      11.72098254      -0.82692238       5.55786991       3.49846568
O        8.55630998       8.89693997       6.15012996      -0.37064113      -0.42649007       0.36213227
O        4.34467002       5.45828997       9.66177998       0.72957004      -1.92842186       1.73787211
O        1.52487004      11.84159454      11.27170003      -1.89306707       0.24718484      -3.33648476
96
Lattice="11.89893571 0.0 0.0 0.0 11.89893571 0.0 0.0 0.0 11.89893571" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.93713422 stress="0.0656750666212193 -0.0006010903027152698 0.0019477950180310111 -0.0006010903027152698 0.030738387023404007 -0.002220216999686231 0.0019477950180310111 -0.002220216999686231 0.0408517964688054" free_energy=-2678.93713422 pbc="T T T" config_type=melt 
Hf       0.81736895       4.60588002       3.56414997      -0.94234379       0.07321822      -3.84911339
Hf       3.79827997       4.53854001       9.79696004      -4.65635840      -0.87219643       0.01197694
Hf       0.31147499       6.08350996      11.15071969       2.44295215       1.60782541       3.98262570
Hf       5.77713997       9.17875000       1.41016001       0.00199233       2.33499980      -1.72151384
Hf       9.54701004       8.74427000      10.10859995      -1.03926815      -1.70352456      -0.27606378
Hf       1.89481996      11.12869999       9.21972994       4.47570922       5.01248319      -3.13993362
Hf       4.01439998       8.24300996       3.63198997       1.67854560       2.07594565       4.60806300
Hf      10.22579994       2.80229003       4.68031999      -1.29259865      -0.67650711       2.40216386
Hf       2.20207999       3.73996995       0.50705696      -2.35744144      -5.64056704      -0.71777302
Hf       9.27653998       9.24060995       1.76800003       2.07163989       6.28634067      10.23703914
Hf       7.65349005       3.80625999       6.47665996      -1.94628462       1.26917911      -1.03095819
Hf       0.47332003       9.93866994      11.58483165       0.75931162      -1.92876004       3.56374304
Hf       6.27104004       6.82717000      10.02929997      -3.44407146      -1.36194077       0.57803878
Hf       8.68063997       2.11417006       9.88211001       4.53272355       3.10443910       1.60548591
Hf      10.01410003      10.62390002       5.08259005      -1.95785627      -2.03381354       2.42696111
Hf       9.11296995       5.46400996       9.21736003       2.54269527       2.10594893       1.53087275
Hf       1.84265003       9.53853003       4.92175999      -0.37029489       5.45695536       3.59961010
Hf       4.03817001      11.24630003       6.67105002      -2.03425333      -1.05451886      -1.63350903
Hf      10.23429995       3.05555995       1.06582004       7.77987122       5.53963271       0.63679219
Hf       7.45889997       4.43524999       0.70860804       0.84064654       0.93144249       3.59224134
Hf       8.18772001       7.75008001       6.49643004      -2.63575524      -2.93783313       0.68875525
Hf       0.95341603       0.43119101       6.23832999       2.63366062      -0.83931884      -2.53685331
Hf       4.56614994       5.47891004       1.78542995      -0.33362538       0.47170716      -1.03704187
Hf      11.26809995       0.20858204       2.98097004       0.92307702      -0.62325763      -1.98520230
Hf       3.70286003       0.29232996       0.15919098      -2.95876386       6.51242528      -3.67493779
Hf      11.80101556       3.45215005       8.02952997       6.90407322       0.38647762      -4.21647210
Hf       3.51607006       7.82159999       7.41606999       1.73393843       0.08356256       0.41668427
Hf       0.68073395       6.46036996       6.26747001      -4.43569576      -5.68410156       0.52373816
Hf       3.95489995       4.86787994       5.45961997       1.14299214       2.21721191       4.13650342
Hf       7.47876000       0.25485402       7.88200994      -0.94406441      -0.02792799      -6.89046609
Hf       9.62208995       6.32471995       3.61723005      -4.21681580      -2.26647911       0.49182250
Hf       6.63972000      10.78179997      10.73740004      -2.24168564      -1.79821967       3.36428590
O        9.09275996      11.65740005       7.14184997      -0.23831594      -1.77997622      -1.02401525
O        5.84035997      11.61188067       6.89025994       3.78299362       0.63166194       1.05662836
O        0.00416725       5.07818994       1.09507000       1.77797233       0.49618744       0.10714203
O        8.58454000       7.74589004       2.67068994       0.69235591      -0.32716102      -0.17529402
O        3.23818005       2.95199994      11.03659997       1.32733224       1.52538837      -4.16941066
O        5.44056001       8.77614999      11.23070005       3.38980257      -1.69803319      -0.59150898
O        0.41222994      11.45963974       7.82326001       1.16696427      -0.23405006       1.51221016
O        5.58755994       4.04982002       6.38711000       0.22940077       0.40636606      -1.66316368
O       10.35369994       1.98352997       2.57300004      -0.73078470      -3.18957861       1.94628379
O       10.37900005       4.23207995       3.48945000       2.00636829       3.80207100       0.50280785
O        0.44045898       2.61578004       0.03169067      -1.55531782       1.87425982       1.62005012
O        0.97647497      11.70807274       4.01129995      -2.05383418       0.79312299       0.00113819
O        1.82712001       9.54732001       9.88878996      -2.39033552      -3.89600726       4.19504754
O        2.59679006       4.74671998       2.22889995       0.85588442       0.77725573       2.34657482
O        4.02253005       5.05269005      11.81556177       0.23248167       1.19156464       3.87028341
O        4.91336006      10.83629995       0.39844003       3.59813131      -3.51504451       3.38194667
O       10.70769994       2.77683000       9.28883003      -5.45667926      -2.27710428       2.53360123
O       11.37781968      10.58640005       1.55961004       0.68694504      -0.37060510      -1.44988590
O        7.66468004       0.39113003       9.73390996      -0.04026234       1.14830598       3.86409128
O        4.63923000       6.85854999       8.79195999       2.16014333       1.53514861       2.45229106
O        4.25464997       6.53208996       4.25989002       0.48140048      -6.07186891       1.28957509
O        9.12337997       8.69838997       0.25244199      -0.72995856      -4.60541624     -13.94484862
O       10.25340000       4.27145995       6.09849001      -0.82194163      -2.53729083       0.64234211
O       10.43919998       0.69119299       5.07308994       1.26217349      -1.08890582      -2.09380006
O        7.62546996       5.56145998       7.95386999       1.21374538      -0.59140603      -0.42794142
O        8.07714999       2.47958994       5.22674994       2.11769756       1.15062162      -0.73625713
O        2.89865999       1.83197002       1.07555003       1.31110027       0.56413785       2.36277422
O        3.85710998       8.87625002       5.72356002      -1.70358612      -1.57796967      -0.99549729
O       10.99649996      10.01539999      10.44960001      -1.75915281       2.17649008      -2.21186604
O        7.96525001       6.02519994       4.62706000       2.17401034       0.35612213       2.60775297
O        6.75133999       6.06065996       0.56823796      -2.05908290       2.03596237      -1.14489757
O        3.15138005      11.20540005       4.78554002      -0.54767212      -1.91038074       2.75775815
O        1.92180996       5.07011997       5.28771997      -1.93172518      -0.20720320      -1.98904763
O        3.28374001       5.77603004       7.23126000       0.13732530       0.42943188      -3.86365942
O        9.42531999      10.79099999       3.11349003       2.04628744       1.82734541       3.60784421
O       11.64129995       5.34227004       8.01043004       0.25347839       2.31544170      -1.05003015
O        7.67255999      10.66359998       0.50765096      -2.07500039      -1.08909782       0.09177222
O        9.20109002       1.86978995       0.30057497      -4.10449602      -2.63181508      -4.88141474
O        3.01876998       9.77817995       7.74523001      -0.19354976       2.57642391       1.30888812
O        8.91677994       4.94643005       2.06612001      -2.58618954      -1.56188325      -4.97095322
O        6.25433001       8.02843003       6.76808001       2.96748693       0.19419329       0.32876399
O        9.64408002       7.75959000       8.24634000      -1.31451638      -0.24000268       0.39589243
O        3.17267998       0.95544801       7.16326996      -2.91863238      -1.90042251      -0.60633190
O        8.00254996       2.33277004       7.89821998      -0.38075910      -0.24221080       2.36666361
O        0.40313999       2.87807994       3.34162999       2.52818491      -0.61885372       2.00383589
O        4.24979996      11.79490474       9.78799003      -0.26846055      -0.45165121       2.05528428
O       11.83326465       9.92381995       5.29141994      -1.96163691       0.47297673       0.48259976
O        4.40738994       7.90141996       1.87416995       0.42722057      -3.73654710      -5.45177617
O        2.27865000       3.47821002       8.24569996      -1.97167196       1.04912789       1.25066945
O        5.93508002       4.39440999       2.57470004      -0.65390631       0.11093931      -2.80600634
O        2.13652994       5.88103006      10.34709996      -0.36193849      -1.62157833       0.22074759
O       11.14969995       6.87531000       4.77291002       3.19870240      -1.48281614       0.90771623
O        1.24056995       8.01182994       6.88453001       3.12484620       2.77113515       0.00150969
O       10.62340003       5.44456995      10.66200005      -3.66963939      -0.98488013      -3.14924626
O        2.15090005       8.59385996       3.43434995      -1.89607084      -1.09867234      -2.45356466
O        7.89255002       9.74395004       9.74885003       0.58483514      -0.79455446      -0.89642533
O        5.48297996       9.40399995       3.42234999       2.23768557       1.80176062      -2.42581949
O       11.59035169       7.93466999      11.71841969       2.04565067       1.02692096      -0.74257209
O        0.37049502       2.12240995       6.35831005      -1.87653686       3.44547357       0.86698491
O        8.31349997       6.88656996      10.33840005      -0.88296020      -0.46037693      -1.06616465
O        8.59867998       3.93359003      10.73990001      -2.04347211      -0.28492185      -0.85224396
O        9.22523998       8.60932001       5.16982995      -0.21109956       2.77589308       0.56859017
O        5.69796005       4.70087005      10.15680004       2.56755573       2.30630696      -0.80524560
O        1.93770003      11.86759998      11.66189999      -3.85362846      -4.51057996      -2.55673837
96
Lattice="11.87187577 0.0 0.0 0.0 11.87187577 0.0 0.0 0.0 11.87187577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.4471759 stress="0.03829782427443096 0.004755421631477598 -0.007231322233509401 0.004755421631477598 0.05720270135026552 0.0012910173155361525 -0.007231322233509401 0.0012910173155361525 0.0722957659200915" free_energy=-2688.4471759 pbc="T T T" config_type=melt 
Hf       0.36842704       4.92742999       3.37736001       0.00978895      -2.53516216      -1.57260666
Hf       3.58262000       3.92835003      10.01880002       2.66071620       1.07481712      -1.77655727
Hf      11.35973979       6.61715003       9.45447005      -1.24823607      -1.57058584       0.40867526
Hf       5.70000002      10.04450002       2.18027996      -1.26813180      -3.32629747       2.78992169
Hf       8.72492999       9.37936002       8.24738996      -0.41591852       0.08458360      -1.43082933
Hf       2.81300998      11.51050003       8.91830005      -1.58772434       1.81946093       3.66294709
Hf       4.38303005       8.24943002       4.74366998       0.54459150      -1.30613764      -1.35094104
Hf      10.51269997       1.64361003       4.74065998      -0.29336803       6.17407738      -2.55295126
Hf       2.20960005       3.26885997       1.24107996      -3.83912763      -0.15270667       4.04512263
Hf       9.64617995       9.63450004       1.50610000      -4.16460078      -0.77567012      -2.34544773
Hf       8.40902994       3.59853994       6.26690999      -1.96502268      -0.49016921       0.76068080
Hf      10.93630002       9.48272001      10.36210000       1.90985738       3.26777607      -1.31474056
Hf       5.90621000       7.78877999      11.41149998       0.83201820      -5.57510727      -0.63472337
Hf       8.95807998       2.37007006      10.10660002      -1.89023106       2.17601717       2.16800616
Hf       9.94702005      10.05250000       5.05691001      -0.28360735      -0.71433985       1.22309848
Hf       8.32487995       5.88314995       9.25203997      -0.18079544      -2.96195274      -0.84801986
Hf       1.34433999       9.26303000       5.00620998       1.05360128      -2.65284219       1.80808660
Hf       4.71327002      10.81630005       6.38342996       2.42811463       3.54633093       0.58663119
Hf      10.24860000       3.38634002       1.63150001      -1.17944663      -3.22125406      -0.24769278
Hf       6.54982997       4.28166002       0.36776804      -1.48841214       3.02485788       1.86441158
Hf       7.62840995       7.39580001       5.71935000      -2.54408382      -0.19514966      -2.84536548
Hf       1.13293002       0.95978500       6.24169994       3.94878330      -0.13464260       1.24290600
Hf       4.33718004       5.60653999       2.63981997       2.25330358       1.12497959      -1.74404809
Hf       0.26646496      11.80898724       1.40994006      -0.90538874       6.61148934      -2.51402389
Hf       3.50062997       0.26503998       0.90778203      -0.16191524       2.01030424       0.55103138
Hf       0.33970197       3.05706001       8.38471005       0.19824893      -1.14680710      -2.99458504
Hf       3.79907005       8.25369998       8.17586998       2.96023707      -2.60569591      -0.16931057
Hf       1.43045003       5.37059999       6.72650995       3.76091905       0.84248269      -2.16310351
Hf       4.90867005       4.50435006       6.37808999      -1.23533976       0.96572456       4.01549172
Hf       7.67823004       0.41993603       7.94727998      -2.79441841      -0.95594746      -4.16912128
Hf       8.65016994       6.21559001       2.67151004      -6.26522225       1.45434336      -1.89694992
Hf       7.26073000      11.09450000      11.43199998      -1.77169042       3.31919744      -2.07889244
O        8.32688998      11.02979994       6.35901996       2.86387191      -2.13133604       2.15700061
O        6.19836997       0.34068698       6.63674005      -0.27242158      -0.41924260       2.02544236
O        0.28849097       4.12238005       1.20688005      -1.94338256      -0.21343235       1.38556090
O        8.93439998       7.87944005       1.29045996       1.70510107      -0.56515649       1.02331764
O        4.54820002       3.58017000       8.38747002      -0.37608718       0.11919483       0.73099031
O        6.24590995       9.54667998      11.81304516      -1.23974762       1.56092601       1.79648935
O        1.21988996       1.27670995       8.27574997      -0.27320397      -1.87344975       1.06701760
O        6.28142004       3.24404003       5.91574003       3.10144308       1.40218099       0.49714894
O       10.40009998       1.51204994       2.46055999       1.05826904      -0.32587163       1.01221621
O       10.27229995       5.58432996       2.87977005       7.68572695      -2.65699893       1.02422152
O        0.94813394       1.47505005      11.68834179      -0.66997085      -2.14562804       4.35715935
O        1.72099994      11.01340001       1.97565999       0.70650561      -0.53163657       0.07110859
O        1.48452998      10.22430006       9.09692002       0.83452584      -0.74503533      -0.69970482
O        2.44139997       5.20040003       2.29651001      -0.01558395      -0.63701604       1.12817896
O        3.08654999       2.82314998      11.66489994       4.04196937      -0.29000017      -6.46265824
O        3.99781000      10.72640003       2.18632998       1.07919067       0.48661965      -0.75484342
O       10.76729995       2.68226002       9.60585000      -0.21249342      -0.33153586       0.01437310
O       11.32940002      10.58339996       0.17873002      -1.95532678      -2.49618897      -0.16921271
O        7.40040998       0.89329395       9.96230996       2.35743159       0.81805722       0.39206769
O        4.90405000       8.30688005       9.99074001      -3.99392279      -0.11614625      -2.41608211
O        5.06353001       6.42493997       4.25986005      -0.41160174      -1.91811180       1.84697219
O        8.86609004      10.25749999      11.19440006       4.16434142      -1.32402252       0.92113085
O       10.90880000       2.93062999       6.57358999       0.58292823      -1.33017869       0.33276404
O       11.02269997      11.83566892       5.42523994      -0.88584745      -0.72042601       0.47885613
O        8.83736995       5.19099003       7.40268997      -1.79712882      -0.07280217       0.94489971
O        8.92687000       2.72323996       4.66871998      -0.01591767      -0.49537255      -0.82722180
O        2.64907006       1.86911002       2.38292006       0.35039883      -0.95113679      -1.19330698
O        3.27305003       9.16004005       6.52919997      -0.55088944       0.93465786      -2.15939324
O       10.48290002      10.27749995       8.29511003      -1.58380629      -1.34872147       2.58974007
O        7.78731999       5.78192000       4.40131001       0.63674232       1.43676458       1.46167430
O        6.64608001       6.23024002       1.12653001      -0.24398894      -1.53320493      -0.96552356
O        1.28795998      10.97230005       5.25112001       0.92487479       4.75121956      -0.33792839
O        3.05146005       4.69703998       5.90579994       0.04254952       0.14949814      -1.15509249
O        5.06564997       6.21442004       7.34298999       0.98439538       0.72461645      -0.77874298
O       10.41079998       9.82665003       3.18552997       1.04166121       1.91204909      -0.20301621
O        9.70035999       8.01071996       9.56797005       1.60508068      -1.18464513      -0.26499744
O        7.70266995      10.13279995       1.82441003       1.35485039       2.46036510      -0.25849145
O        9.21224995       2.28963002       0.31864898       0.02515219       1.13769085      -3.32187354
O        4.59221998      10.88180003       8.40418004      -1.69884105      -1.62403972      -1.18160005
O        8.43990002       4.36345998       1.85630003      -0.46298540       0.03190036      -1.49206513
O        5.85002005       8.94923994       6.72628000      -0.72632679      -1.49476628      -0.55305963
O        8.81655000       7.61928997       7.04874994       1.10861305       2.21512942       3.41239164
O        3.10472001       0.43561296       6.23199006       0.30531028      -1.70545794       1.85301958
O        8.77855003       2.22913000       7.64047996      -2.69436964      -2.32840480       2.20348328
O        0.05575638       2.91396995       4.00190995       0.04437974       2.71710942      -0.71977083
O        5.44236999       0.67867299       0.59617996       1.11898608      -2.25689602       0.28326840
O       11.45630005       8.87494004       5.30777996      -3.47900044      -0.62403741       1.61979455
O        4.81440000       7.94216000       2.46787995       0.72319019       1.62085942      -1.08510005
O       11.64257571       5.49622996       7.78111005      -0.26823890       1.02121996       2.63173589
O        5.08725999       3.87833002       1.77657006       0.31783515       2.24788016       0.43614967
O        2.05478996       4.48718000       8.90393995      -2.35902118      -0.90567485       0.58527300
O        0.67189201       6.10811997       4.70163997       0.85902201      -0.04030444       3.58550176
O        2.58231996       6.82986995       7.57007998      -1.90618532       0.66022194       0.57812944
O       10.00990003       5.29319002      10.11629994       1.89368825       2.65123207      -0.19748204
O        2.53506004       8.10492994       4.16722001       3.07333399      -1.27355672      -1.67196820
O        7.35365996      10.38119995       9.21678999       1.11044516       0.51003106      -1.05090309
O        5.44524999       9.90557996       4.43948996      -0.86920432       0.40975109      -1.68255258
O        0.39651198       8.12906998      10.70029995      -2.44233611      -2.02532068      -2.00024944
O        1.57257003       2.78400995       6.50466995      -1.20583882       2.25717496       0.05764010
O        7.05234997       7.10627998       9.92033006       0.62390730       0.58904998       1.23158377
O        7.53392003       4.06154001      10.22620003       1.79487209      -0.01522059       0.45912793
O        8.72371004       8.46780997       4.53551005      -1.39812523      -0.24331397       0.52726346
O        5.00577001       5.08626999      11.21639995      -0.67708536      -0.90141443      -0.97834050
O        3.26263994      11.58580975      10.97640001      -0.56921272      -0.20566955      -2.61861244
96
Lattice="11.86281522 0.0 0.0 0.0 11.86281522 0.0 0.0 0.0 11.86281522" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.21356182 stress="0.03567884188789182 0.002162040766935151 -0.0005900378633211923 0.002162040766935151 0.050775056235298176 0.00775887282876023 -0.0005900378633211923 0.00775887282876023 0.051848951071649545" free_energy=-2685.21640499 pbc="T T T" config_type=melt 
Hf       0.51408494       5.24415000       3.28001004       1.30256749      -1.67482771       1.34786545
Hf       3.91991995       3.14044995      10.34599996      -0.89728472      -1.79476292      -1.02409662
Hf      11.07430006       6.22138001       8.89933000      -4.59749606      -0.19928610       2.60331654
Hf       5.92750000       9.96619995       2.41234001      -1.92144156       2.18617676      -0.52092479
Hf       8.97571004       9.66581994       7.72312997      -1.81577212       0.72763751       2.94284599
Hf       2.66319004      11.58489117       9.14246006       0.31925612       2.32486213      -0.78984369
Hf       4.15366000       8.09148996       4.82292006       2.29904330       0.31856425      -0.77656443
Hf      10.76020000       1.98071006       4.49924006      -0.45648212      -4.76069151      -5.10362038
Hf       1.67092996       3.09620996       1.13288996      -1.95549791      -4.00963944       0.35529767
Hf       9.05069003       9.28031997       1.72677001       3.16713616       2.69184171      -1.39934952
Hf       8.66432004       3.93095000       6.11496000      -2.80454683      -0.92118228       0.58484599
Hf      10.64640001       9.21993005      10.39629996      -2.23922760       8.06485224      -0.21905957
Hf       5.69816995       7.85930999      11.40880001       2.74604636       1.93544563       1.79130112
Hf       8.82947000       2.57303003      10.29130004       1.05952982      -1.24569360      -0.51465115
Hf       9.84060002      10.25810006       5.14028002      -1.96300982      -3.24766535      -2.22375723
Hf       7.61790004       5.52076997       9.37407002       1.78992321       2.90480126       2.76460444
Hf       1.66421999       9.78714997       5.03730996      -4.04736960       1.73239020       2.94717278
Hf       4.82441003      10.72000000       6.67969003       2.23668903       2.00643595       0.67058384
Hf      10.04079997       3.59198998       2.02089001       0.37917017      -1.96798472      -3.13853649
Hf       6.35006000       4.09265998       0.53758601       0.37930474      -1.95782424       2.09489639
Hf       7.24769005       7.13219000       4.84923000       0.31789575       4.22016434       2.40180109
Hf       2.53603003       1.32458000       6.15289005      -2.69744608      -1.30691588      -1.37661619
Hf       4.37303999       5.34256000       3.14740002       0.64490536      -1.20490352      -2.02306542
Hf      11.55933024       0.01601895       1.35222000       5.82036321       1.55810881      -1.27838890
Hf       3.28443001       0.53699406       1.08513999      -2.40402599      -0.30693457      -1.09185526
Hf      11.78958167       2.63034000       8.00037998       2.66397080      -2.21884054       0.00967065
Hf       4.06244005       8.13204003       8.19634004       0.81518313      -1.41146415       1.51236106
Hf       2.17865999       5.00545996       6.74877005      -1.53940405       1.38461003      -1.57878262
Hf       5.39798995       4.49528998       7.17739005      -8.12490768       2.57808915       6.84563261
Hf       7.69312001       0.43936095       7.77059001      -2.58590002      -1.94795917       1.03194408
Hf       8.50108995       6.29289998       2.09885005      -1.22761386       4.05007720       1.38228037
Hf       7.34318998      11.66957720      11.82020434       3.73366230       3.95466502       0.77766272
O        9.00147002      11.52439995       6.65262004      -0.40039400      -1.50044924      -1.37655177
O        5.96776999       0.23707196       6.27315005       2.66083652      -0.44302535       0.75351744
O       11.80129347       4.24200001       0.91466398       0.16845737      -0.21077861       2.79092164
O        9.39336002       7.44573002       0.97321006       1.56238349       1.99470800      -1.16130841
O        5.30728995       3.12805995       8.71355997      -2.34720839       1.54487861      -1.13828171
O        6.32497003      10.29360001      11.52122024      -3.00687873      -4.85209463      -0.10096634
O        0.89743395       0.82214600       7.06791003       1.01790914       1.76262474       1.33617369
O        6.46586006       3.59925003       6.27367996       9.28866142      -3.85651262      -5.36293440
O       10.43339996       1.38020996       2.08003005      -1.26576035       3.36614610       2.28267602
O       10.51240002       5.56123997       2.92963005      -0.54633653       0.07667794      -0.18070726
O        1.04720994       1.46766003       0.07653343      -1.31864793       1.10145814       3.21012972
O        1.53241000      11.57569998       1.94948001      -0.48573376      -1.50092123      -0.14986839
O        1.16510996      10.67960000       9.36225003      -1.29506582      -2.13115448       0.92928857
O        2.50102001       5.32418996       2.52960999      -0.94503507      -0.64660256       0.14414005
O        3.29342997       2.67707000       0.34884494       2.19375140       0.87276293      -2.25730233
O        4.88515001      11.57929999       1.85164998       0.69030522      -1.33200326       0.15754924
O       10.71490006       1.92763997       9.27455998      -0.38317139       1.25051686       0.17528337
O       11.35759998      10.37629996       0.33107504      -0.06574916      -3.12433038      -1.75836493
O        8.10850005       0.46168297      10.02089998      -0.30834570       2.49403720      -0.80296180
O        4.30129001       8.37102996      10.23380003       0.05011118      -2.21952748      -2.22147576
O        5.64748002       7.30322997       3.70278002      -0.66964066      -2.83954050       0.81570926
O        9.16388003      10.22070004      11.55181123      -1.99446314      -1.66339507       0.83509751
O       10.91769999       2.57144006       6.16575005      -0.56514906       3.16220788       5.56000901
O       10.61050005      11.73996023       4.60760000       2.72795369       6.98611439      -2.38194161
O        8.45784003       5.53140001       7.66522994       2.19761780      -2.24796658      -4.40331626
O        9.32622005       3.26396997       4.16477997      -0.71647722      -0.35020923       1.69644440
O        2.76534999       1.69653003       2.39722002      -1.20731425       3.49280600       2.08626057
O        3.35274001       9.00669002       6.42467996      -3.93420537       2.05805129       0.01249379
O       10.31649998      10.81669998       8.64706000      -1.30777367      -3.68452079       1.74616118
O        7.92597000       5.36891004       4.74146997       0.06414286       1.38548022       0.66528474
O        6.88443000       6.23522000       0.99295797      -2.15404429       0.20416771      -1.58081730
O        2.28554004      11.53925919       4.93591005       0.73964733       0.06914229       0.51054318
O        3.90425997       5.22903998       5.01171000       0.81495880       0.02242778       2.00216049
O        6.01406996       5.83370001       8.40834006      -0.96016787       0.59318067      -0.45146280
O       10.24040002       9.29077004       3.36031003      -1.63623133       0.49249055      -1.59428495
O        9.54351005       8.13201001       8.71170000       2.50451473      -2.82553984       1.18123712
O        7.83534995      11.34290006       2.05627002      -0.90379792      -3.61044227      -1.41256984
O        9.32287995       3.05165002       0.18359201       0.24300229      -0.30479111       0.59604995
O        4.05632999      10.28189995       8.65159005       0.92348305      -1.94661196      -2.86139392
O        8.14652998       4.54641005       1.97567002       1.41203998      -6.18820801      -0.85915667
O        5.23442997       7.76002997       6.48277003       2.21963422      -0.63124554       0.70721722
O        8.28462003       8.78020005       5.98823002      -0.44418202      -1.93902907      -2.57848676
O        3.89384999       0.64858495       7.20545997      -1.28777636      -1.57440428       1.59692789
O        8.57336997       2.06250998       7.65238999       0.29533350       5.24806705      -1.42051740
O        0.04002858       3.20346001       3.47237995       1.43706257       2.25225748      -0.63054844
O        6.55839998       2.01068004       0.07372052      -0.09911464       0.88106716       0.28253724
O       11.32365418       9.52903006       5.92474000       3.85211855      -1.12952425       0.48937032
O        4.93374995       8.67894997       1.40622001       1.37230568      -0.71735145      -0.97968833
O        0.39749803       5.18139001       7.67012003      -1.63599319      -0.05677535       2.37810201
O        5.41774996       3.91690004       2.37719002      -0.54795011       1.61260611       0.70620542
O        2.28756004       3.09346004       9.35184005       0.26135007       1.04983588       0.22099119
O        1.14698002       5.53100996       5.24953999      -1.24319674       0.62836741      -3.38335677
O        3.17245002       6.22663998       7.85409996       1.46000817       2.42824083       0.75655340
O        9.73923997       4.61662001       9.78011995       1.69471833       2.70153195      -1.79462645
O        2.52104006       8.58111995       3.96994995      -1.24543834      -1.36912985      -1.74083258
O        7.01343005      10.26249998       8.21537998       1.03035033       0.55296948      -1.33254652
O        4.88023999       9.87171998       4.31465003       1.01957439      -0.69475556       1.03837962
O       11.42348523       7.55225003      10.34840004       2.19026902      -4.52826346      -1.44077880
O        2.04911995       3.13583995       6.64118001       0.56449099      -0.62265654      -0.45706710
O        7.43313005       7.50781999      10.40880004      -2.60593301      -2.22038591       0.05405355
O        7.23612997       3.73854996      10.09159999       0.26445881       1.73276860       1.02568584
O        7.59404997       8.43384997       2.67232001      -0.48456157      -1.12064896       1.87582877
O        4.62994005       4.77422000      11.83636719       0.80091440      -0.31732317      -2.75775950
O        3.17555001       0.75662495      10.65740004       1.89215138      -0.07961911       0.94792115
96
Lattice="11.85283262 0.0 0.0 0.0 11.85283262 0.0 0.0 0.0 11.85283262" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.7683712 stress="0.05546317955609006 -0.004631715994142161 -0.0016680334023758089 -0.004631715994142161 0.05576191939774435 -0.002859084192423638 -0.0016680334023758089 -0.002859084192423638 0.033238062669650965" free_energy=-2682.7683712 pbc="T T T" config_type=melt 
Hf       0.42729201       5.66634999       3.13668005      -3.78606180      -3.13517430      -2.00626020
Hf       3.31518999       1.76656004       9.78744003      -1.98197900       6.97153028       3.09819686
Hf      10.88160002       6.04035000       8.87781999      -1.47721415      -0.54352856       1.90334460
Hf       5.35758998      10.17280003       1.93346001       1.77462267      -0.09911785       1.48749992
Hf       8.41216997       8.78678004       7.83466997      -1.92923790      -2.05563078      -0.59172286
Hf       2.83016995      10.45110004       9.82103001      -1.00694167       1.00880048       1.37314959
Hf       3.56528002       8.24176001       4.55474002       1.61721777      -3.81137358      -1.74839804
Hf      11.40089999       2.35972995       4.77408997      -3.29674424       0.86743528      -1.88172872
Hf       1.29512998       2.71117995       1.73757998      -1.24446903      -0.43790583      -1.82738961
Hf       8.82746003      10.04979999       0.95962406      -3.40344457      -1.31872504       2.78735596
Hf       8.73369998       3.60391006       6.32454999      -1.96209073       1.00814142      -2.23278792
Hf      10.35730004       8.67306006      10.68490001      -1.38647633       2.05381056       0.86403346
Hf       5.84264001       7.72100000      11.61484967       0.10515573       0.96371980      -0.57519366
Hf       9.29467997       2.98947996       9.84266996      -1.43071114      -0.50183102      -0.68845198
Hf      10.56200000      10.79590001       4.88062998      -2.39965307      -0.72970602      -2.99012075
Hf       7.57853998       5.88199995       9.64443999      -2.37084655      -3.15887913      -3.37329280
Hf       1.74928003      10.59330001       5.37654005       0.02161061      -0.69295005       0.44914591
Hf       5.10556996      10.98909999       7.58052995     -12.28637892       1.23197195      -5.91087868
Hf       9.86080006       2.85517006       1.37487003       4.91833584       4.60044603      11.12041489
Hf       6.07779998       3.81348995       0.13671899      -1.95305398      -1.10909096       0.44902194
Hf       7.43411997       8.75073001       4.44885997      -0.79695586      -5.09034984       2.26389412
Hf       3.67242002       1.60003000       6.62084995      -0.87701509      -0.13598433       0.42503964
Hf       3.96868999       4.31753995       3.82051998       1.06269920       2.14122646      -5.90618020
Hf       0.04845734      11.41410002       1.35381004      -1.35574549      -1.55789693       1.51396382
Hf       3.09152005       0.40448194       1.07880002      -0.71075792       0.86818233       1.46612530
Hf       0.12362398       3.09813997       8.20252998       2.89311698      -2.25031318       0.25064077
Hf       4.45059997       7.37120004       8.45139004      -0.90024658      -4.21196574       0.58592513
Hf       1.71157997       6.14423001       6.72007001       1.60669453      -1.04530903      -1.13365244
Hf       5.12501998       4.12591995       6.95644003       3.40368268       7.38987123       6.24055293
Hf       8.28213005       0.53086004       7.81999000      -0.17047944       2.77939035      -1.98535189
Hf       8.84860999       6.68819004       2.15758997       5.11832664      -1.98321616      -4.88972233
Hf       6.89861006       0.11002605      11.25500004       0.36697226      -0.30599597       4.23819264
O        9.24249005       0.43625405       5.97818000       0.36221537      -2.38812160       1.90228110
O        5.57491997       1.13899001       6.70324006      -1.22594003      -2.75832020       1.31904966
O       11.75683475       4.05547003       1.44929006      -2.65066996       0.38425749       0.11409121
O        9.33059998       7.80080003       0.50778803       1.33897924       2.28945683      -3.36299122
O        4.19745997       3.05153001       8.36743003      -0.52247089      -2.78494146      -2.17111334
O        5.48418997      10.48550004       0.10847298       0.65179811       0.79298727      -3.87418092
O        1.72760997       2.93835004       6.80248003       0.61136076      -1.11732598      -0.02358927
O        6.91342005       4.52713999       6.00758996       1.36058417      -0.91802773       1.40721036
O       11.04629999       1.32102996       2.38759004      -2.05825537       0.67647136       3.19595122
O       10.87280000       7.12649001       2.52601998      -0.60606869      -2.91824499       1.17465159
O        0.31055998       1.17220994       0.68365195       2.63366502      -0.19076698      -5.38498373
O        2.08241006      10.47439998       1.14266996      -1.96955308       2.35429773      -0.38669852
O        1.01788002      10.30389995       9.77397000       2.31140851      -0.40681514      -0.14595361
O        2.14967002       4.10835998       2.69532999       2.70810857       4.41432014       4.11764634
O        2.86240005       2.31947999       0.74238901       0.98308325      -0.90130535      -2.37809767
O        4.53594997       0.12726398       2.23550006       0.88194134      -1.77845862       0.28858819
O       10.56689996       1.86859005       8.81901003      -2.56977023       0.07026245       0.94422746
O       10.38999999      10.31980005      11.82163288       6.45181580       0.81533547      -0.53141257
O        7.97261999       0.84629403       9.69242002       0.33247930       0.94622232       0.68206444
O        4.40928005       7.15451994      10.36339998       0.78125018       1.68047894       0.95024122
O        4.06572001       6.14781999       4.29334998      -0.00199816      -1.05007027      -0.54551980
O        8.22366003      10.14859999      10.77650000      -1.47846023       0.46680396       2.35946394
O       10.68579999       2.93627994       6.58875995       0.42080507       0.18964119      -0.13956375
O        0.51973995       0.51615803       5.17827002      -1.18507160      -3.05475083       0.37890910
O        8.78347998       4.50350995       8.34996002       2.74748721       1.95599724       1.24234254
O        9.41640002       2.73535001       4.10006003       1.23001160      -0.10125033       2.60515349
O        1.83286005       1.48180996       3.01057006       0.86767629      -2.94346794       1.77609676
O        2.85466003       8.77909004       6.13499001      -1.52612196      -1.14918634       3.36493136
O        9.86388997       9.50230995       8.79330005      -0.02588431       0.10799862       0.78210155
O        8.02299003       6.94299003       3.75574994      -2.07551858       2.65213925       3.04872853
O        7.20464996       6.13632002      11.52565260      -2.14672125       1.43176829       1.45047790
O        3.36757003      11.28527964       6.35965998      -0.52270016       2.73731533      -1.00907815
O        3.56477995       5.59627000       6.91025997       1.66213755      -1.46326591      -1.11465890
O        5.71566998       5.81403000       8.68340995       0.40090793      -1.36462845      -1.37989866
O       10.20799998      10.50920002       2.78912003       0.46715191       0.67521372       0.78020350
O        9.29068995       7.17145006       7.92376001       1.71636740      -2.64022480       1.18358222
O        7.50677997      11.41109995       1.42256998      -0.41304538       0.42032005      -1.54512888
O        9.34271002       2.25621004      11.72143757      -1.99135951      -1.97459527      -8.10775506
O        4.21062005       9.33597002       8.68734995      -0.17747752       2.79947899      -0.14656030
O        9.14267995       4.71098999       1.52027999      -1.35124737       0.71572699       0.58384331
O        6.63187000       7.86917001       6.07391000       1.29265197       3.21784735      -0.70522162
O        9.19790005       9.05838996       5.33828006      -1.63768134       2.61328712       0.89053765
O        3.60109003       0.37352400       8.51354001       1.05008287      -2.41477130      -0.68908016
O        7.85528999       2.49829004       7.57559005       0.42043847      -4.08605952       0.43526367
O       11.48338066       4.26451998       4.42016996       2.18963783       1.69850428      -1.41378507
O        6.46511001       1.84675003       0.41353205       0.38079268      -1.15856579      -2.11831482
O       11.84447957       9.40295998       4.96037999       1.75263885       2.59050545       1.50379329
O        4.78253001       8.40960999       1.14162999      -0.68372716      -1.02214182       1.16351972
O        0.14067499       5.10887998       7.70793000       2.40209917       1.59069919      -3.10003268
O        5.07942000       4.45197004       1.87550002      -0.49907627      -0.56274964       2.84719420
O        1.35594995       1.79477002       9.51833996       2.17168376       1.48308700      -0.85873821
O        1.41376000       6.44598997       4.45491002       1.87624952       1.87060616       3.57889877
O        2.29100996       6.96133999       8.25064004      -0.13335618       2.08945108       1.21153273
O       11.24910006       4.35527996       9.86211003      -2.78015217      -1.40566994      -0.51302104
O        2.90142005       9.91670003       4.12705000      -3.79392341       2.88692711      -4.25160114
O        6.59550006      10.86790004       8.26108997      13.09607973      -0.55874152       3.81405962
O        5.03050004       9.39393002       4.15694000       5.64081882      -0.09135557      -1.47125005
O       11.53850000       7.16042005      10.36160001      -1.19221058       0.39038793      -1.54431253
O        4.89067004       3.18938995       5.48608998      -4.91617576      -3.32747767      -5.75369189
O        7.01130999       7.67537999       9.13302001       0.65735543       4.05012464       0.15692802
O        7.17334995       3.94537997      10.25010006       3.04630674      -0.22417145      -0.15396225
O        7.40791999       8.76358002       1.62390006      -1.46113889      -0.46993303       2.03330953
O        4.61346002       3.69505004      10.89950005      -0.74614051      -1.43331875      -0.16227366
O        3.72514996       0.28090206      11.01309997      -0.71808533      -2.10877860      -1.07977015
96
Lattice="11.84690917 0.0 0.0 0.0 11.84690917 0.0 0.0 0.0 11.84690917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.84990237 stress="0.027709694308129557 -0.013775675873350006 -0.006154134851297913 -0.013775675873350006 0.039219410634405885 0.002565917706343303 -0.006154134851297913 0.002565917706343303 0.05774389117212614" free_energy=-2686.84990237 pbc="T T T" config_type=melt 
Hf       0.54298294       5.42924004       3.50987004       3.24047933      -0.20653735      -0.84420484
Hf       3.22036996       1.92992003      10.21249998       5.30509268      -2.39803039       2.22597700
Hf      10.83039994       5.68512001       8.95565002       0.99638670       5.24050086       1.19822875
Hf       5.60801997       9.75667001       1.98363996       0.03539693      -1.66540208      -0.22263555
Hf       7.67028004       8.76487995       7.88055995       3.49019889       0.20019212       4.36279039
Hf       3.24615997       9.60977000      10.52970003      -1.40643201      -1.50046844      -4.26718726
Hf       3.54363006       7.72860000       4.15599004       5.38612296       0.26607246      -0.16449401
Hf      11.69236115       2.38628998       5.01842998      -1.38950525       2.02077729      -0.29584095
Hf       1.13241998       2.46134003       1.93860002       0.52081725       2.57671747      -4.71558848
Hf       8.98461002      10.59869998       1.29309002      -3.61017435      -1.44420817      -0.83516473
Hf       8.57581998       3.29230001       5.87831999      -1.59652220       1.07649994       3.93194439
Hf      10.23260004       8.99831003      10.56390004       1.11776735      -2.17981416       0.08884802
Hf       5.90732004       7.96523005      11.44225915      -1.83830055      -0.56186838       0.06708181
Hf       9.02532998       2.65798000       9.63770999       1.60966457       3.88723633       1.29487199
Hf      10.34850001      10.89469998       5.10218005      -4.89194017      -0.33367716      -1.97727834
Hf       7.43986002       5.94397000       9.42859001      -1.35368137      -3.97504056       4.66870910
Hf       1.51244999      11.25549997       5.20718003       1.59769035      -2.17957920       2.21988013
Hf       4.71762002      10.85279995       7.31141998      -0.66434614       3.23414825       0.81065593
Hf       9.56133995       3.24052997       2.15518000       3.06100895      -2.09034502      -2.68335911
Hf       5.54597995       3.66239994      11.75337735       0.17755919      -2.31653263      -0.32284239
Hf       7.33223998       8.91655996       4.44219004      -0.56181945       0.68070414      -0.29745736
Hf       3.48347003       2.08358001       6.62080003      -0.68378247      -3.71291681       0.57132749
Hf       4.20402997       4.30307996       3.06748003      -2.70210549       1.24565572       1.58937975
Hf      11.57840312      11.56938513       1.63380002       4.71623657       6.01249434       7.35420123
Hf       2.99691001       0.14936405       1.13063003       0.61071047       0.50301497      -1.97854679
Hf       0.46808903       2.69764997       7.95685002      -4.59617500      -0.10095196       3.23993504
Hf       4.40255004       6.98509000       8.48003997       3.01268091       1.53403097       3.71374303
Hf       2.13943001       7.01337994       6.76524003      -5.01171951      -0.65416668       2.90417322
Hf       5.58158999       4.42756005       6.84474002       2.17960732       6.46312919      -4.18787754
Hf       8.70146996       0.32147405       7.70700001      -3.15996429       1.00368218      -0.92296826
Hf       9.21203005       6.69133996       1.75355995      -0.17620442       6.96830300       1.38301026
Hf       7.01783000       0.16312696      11.13219995      -1.01141607      -0.64409656      -0.60235616
O        9.13951002       0.63624205       5.49338003       0.75559966      -0.87032906       3.26716244
O        6.36849001      11.62493612       6.96261001      -0.34980454      -0.36926014      -0.57373922
O       11.49050000       3.82301003       1.87773996      -1.34639654       1.46370039       2.39537373
O        9.35248001       8.68776001       0.64097702       0.37959463      -0.60874225       1.47620425
O        5.08585003       2.79281999       7.24449999       0.05667255      -3.16482576       1.70539611
O        5.78412996      10.15209994      11.63456612      -0.71699032      -1.00069447       1.21118724
O        1.31342002       1.66257995       6.34143001      -0.69623179       0.75751358      -0.36307073
O        6.96039002       4.49399006       5.28446003       0.68044562      -2.05935193       2.66221418
O       10.48999997       1.47805001       1.82900995       0.59334913      -0.10705593       1.14905468
O       11.12139995       6.76185999       3.08206997      -2.87514461      -0.52595097      -1.97764209
O        1.12778002       0.94909203       0.28404600      -0.89360464       0.65053451       2.40169023
O        1.50547003      10.85690005       1.81040995       2.85040778      -0.86806011       1.54804231
O        1.72107004       9.26335003       9.60091005       0.92286186       1.98057784       2.51915822
O        2.17812000       4.63247000       2.56629002      -0.14455744      -1.42899379      -0.41551407
O        2.99917999       2.17380003       1.16011995       0.06551999      -0.88299109       0.71528928
O        4.69302998      11.31050719       2.12577005      -3.43753922       2.51667918      -0.80010302
O       10.61410002       1.58007997       8.89295997       1.37233354       0.86749257      -2.63513413
O       10.78819994      10.87539995       0.33693794      -4.30089590      -4.65866467      -7.57258097
O        8.12994000       1.04321003       9.62395004      -2.03559300      -2.64367758       0.67941570
O        4.97476997       6.34832005      10.65159999      -0.24295469       0.48455804      -2.16011487
O        4.80569006       6.05652997       3.48108999      -1.60099071       2.31337316       1.31997731
O        8.23540995      10.44750001      11.12250005       1.72317948      -0.19679256       1.49509265
O       10.61810001       3.46618006       6.49762997       1.70287426      -1.69155777       2.37191866
O       11.55219515       0.48183003       4.50482003       0.37774687      -1.45002860       0.67590158
O        8.22345002       4.26876006       8.32838994       2.48906991       1.84825740       1.47756760
O        9.70428002       3.08767001       4.41791004       1.54575046      -0.48242925      -6.72236055
O        1.15769999       1.70652997       3.60078002       2.74890291       0.92356863      -0.24211638
O        3.70431004       7.65685998       6.16027003       4.49401667      -0.53885349      -0.44556585
O       10.03290001       9.05392001       8.74663002      -1.28684613       1.44150437      -0.62241983
O        8.29334003       7.81829994       3.25448006       0.52303772      -2.62120082      -1.23737264
O        7.27024996       7.11102999       0.37598595       3.55098303      -1.60987862       0.99200393
O        3.39218995      11.79792042       6.02224004      -0.63262056       2.06783204      -0.40175804
O        3.74612999       5.45174999       7.46878994       0.60511808      -1.43923787      -1.90864114
O        6.49201003       5.98214003       7.87682000      -4.21589606      -0.49738771      -3.49799682
O       10.31720001      10.48660003       3.15212004       0.22536934       0.68690618      -2.77329112
O        8.93218994       6.97714996       9.17918994       1.80585208       0.08973612      -1.02266937
O        7.94386995       0.77574497       0.77421696       0.28747458      -1.42543570       0.95836451
O        9.78612001       2.92078994      11.38040004      -1.31602188       0.81057587      -0.29021513
O        4.33737996       9.35116003       8.59804005      -0.08283302       0.12762247       1.27519799
O        8.68737996       4.95079005       1.57378997       0.21035254      -2.58624529       0.87444470
O        6.70942000       8.46631000       6.36086996      -2.37502560      -0.60963391      -1.85146029
O        8.69290998       9.61983999       5.50613998       2.03885738       1.05165790       0.71737150
O        4.17810999       0.85946104       8.46525006      -0.39979555      -1.79789395      -0.77484128
O        8.07435998       2.23574005       7.43530003       0.34855781      -3.06743293      -1.07289257
O        0.72934999       4.36197000       5.07981995      -0.88741327      -1.88874341      -0.12315325
O        5.25347005       1.51335000      11.17777418       0.59729023       0.69971940       0.27303370
O        0.02720690      10.45859998       6.12214005       1.30635075       0.30613019       0.99330288
O        4.79351996       7.76429995       1.33343005       0.11052522       3.69429210      -0.83374007
O        0.00838335       6.64549005       7.74861003       0.43965948      -0.93039269      -0.90103513
O        5.30089003       3.30370005       1.94574999       1.93448091       0.63541613      -2.72230063
O        2.35763006       2.26715995       8.59500996      -2.80344028       2.26227223      -2.88230704
O        2.03258996       6.72570998       4.39766000      -4.09096723      -1.75669967       0.88106680
O        2.58440999       7.22577998       8.84853998       0.17559474      -0.45479512      -2.89421000
O        0.24730506       4.20048004       9.16413998      -0.24501374      -1.03869187      -0.97113853
O        2.29854999       9.35258995       5.72427996      -1.38783742       1.93331690      -2.48336236
O        7.84705002      10.57380003       8.50514997       0.49276819      -0.34934309      -0.88058913
O        4.92486996       9.17235001       3.82411001       1.76607061      -0.05500899      -0.07161120
O       11.16090015       7.17782997      10.64160001      -1.47640672      -0.23100989      -1.07439711
O        4.08037003       3.53684000       4.82556005      -0.47079706      -1.84578886       3.40305390
O        6.41363005       7.93311000       9.41521994       1.52942426       0.88347910      -1.91793502
O        7.05169000       4.18381997      10.70730001       0.48267344       0.28198821      -0.05565262
O        7.40914999      10.32370005       2.76012003      -0.25586794      -1.10322548      -0.64330085
O        4.12881003       3.64049003      10.50959997      -2.54446988      -0.56048676      -0.90462184
O        3.23162002      11.47036120      10.93360002      -0.48014172       1.68856383       1.97541310
96
Lattice="11.84313619 0.0 0.0 0.0 11.84313619 0.0 0.0 0.0 11.84313619" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.80831744 stress="0.05345042427172584 -0.011348623911963653 -0.0026212527167591535 -0.011348623911963653 0.03538646293670846 -0.0003567093930721774 -0.0026212527167591535 -0.0003567093930721774 0.08899814227647479" free_energy=-2685.80831745 pbc="T T T" config_type=melt 
Hf       0.90319996       5.31776996       3.63802005      -3.91127460       1.74847862      -1.57277155
Hf       3.60888002       1.61189004      10.25990003      -2.63282760      -4.04523812      -3.66930037
Hf      10.92809996       6.07018003       8.86160996      -0.10479195       0.35341601      -0.90293700
Hf       5.45370003       9.77838002       1.91837003       0.14602060       1.25890140      -0.98445311
Hf       7.83340995       9.09720002       8.00174000      -1.30813844      -1.35749152       2.33859465
Hf       3.34571002       9.56792998      10.73319995      -3.59199972       0.04769347      -0.75447121
Hf       3.93300001       7.52078005       4.40683998      -1.54389634       0.77648514       1.15918647
Hf       0.08364487       2.30804995       4.64603000      -0.34246588       5.73259401       0.34192148
Hf       1.29086999       2.89327000       1.64228000      -3.66497888      -7.00750455      -0.13240210
Hf       8.99822006      10.73699994       1.34618004      -1.25352227      -5.26010741       2.98279604
Hf       8.69717002       3.09727003       5.79186005      -4.56049799      -1.33952452      -0.17297047
Hf      10.29719999       9.05521006      10.70429998       1.23069198       2.88080996       2.72299866
Hf       6.17354006       7.97106000      11.24200003       0.91404754      -0.05167098       0.24359186
Hf       8.84624005       2.82511997      10.07790004       1.34065200      -1.16563304       0.81757701
Hf      10.14240001      10.77110000       5.05649995      -0.17227020       3.21207692       0.93945119
Hf       7.42440997       5.72225001       9.58645004      -0.83843816       0.04812045      -0.67340209
Hf       1.51235002      11.36520003       5.14958001       2.24127580      -0.10745965       1.48939693
Hf       4.44467998      10.92429997       6.95404004      -2.38550576      -1.64114022       5.18135314
Hf       9.61199000       3.36051998       2.11327004       1.51300715       1.25914834      -2.39851701
Hf       5.16852003       3.39597998      11.73551015       2.13608766       1.92009236      -0.93907388
Hf       7.34016003       8.61581999       4.70558001      -1.47449651      -0.63091431      -1.83619978
Hf       3.30146003       2.20307997       6.57078004      -0.79614408      -1.49199658       0.17085539
Hf       4.14723997       4.21593004       2.91926995       0.01487861       2.23687902       0.56817222
Hf      11.76610571      11.76729369       1.87465003       2.85913009      -0.16366153      -2.15912867
Hf       2.79223999       0.03050448       1.27524001       0.91669978      -1.55497485      -2.95946509
Hf       0.24053599       2.40088001       8.25585995       1.17828445       1.86905077      -0.13714767
Hf       4.70011002       6.95377996       8.36976001      -4.80133062      -1.33077871       1.25348957
Hf       1.95733004       7.28969998       6.69270004       0.39173318      -0.61206981       3.75575951
Hf       5.29881999       4.61422999       6.10484004      -0.70252300      -0.66820060       2.09134709
Hf       8.38946995       0.14191002       7.70638000      -2.04570662       3.95130342       2.27325534
Hf       9.09567995       7.03347006       1.79647005      -0.57837112      -2.11696346       2.01445215
Hf       7.01513001      11.79819113      11.09430002       1.27196535      -3.40610364      -1.24290792
O        8.77820005       0.45794696       5.59257998       1.43166345      -2.67733431       0.73047957
O        6.03028998      10.37830001       6.30475999       2.60942315      -0.71474081      -1.98339941
O       11.57771422       3.71501003       2.75208004       0.94937866      -0.64623259      -0.73921750
O        9.62745003       8.65409002       0.67999996       0.57753280      -0.61133785      -0.09734377
O        4.87200994       2.85273995       7.13810002       3.83607129       2.23389177      -0.03484365
O        5.23333005      10.26420004      11.26699995       1.14786777      -1.14177128       0.58645587
O        1.40608996       1.66785999       6.46714999      -3.39765159      -0.32619484      -2.21300157
O        6.81222002       4.27327001       4.80819995      -0.17148617      -0.78383587       3.08377472
O       10.99260005       1.54547006       1.99543995      -2.93401195       4.63001899       1.23439903
O       11.20549996       6.16920002       2.65011004       0.03633353       1.30384757       0.74672488
O        1.06437001       1.00589002       0.48663601       1.69302956       1.40366004       1.58684983
O        1.61606995      11.25559998       2.70816995       1.49414544      -1.37996243       3.21935914
O        1.44452994       9.57023003      11.42100004       2.41835233       0.54263024      -0.92569666
O        2.17418000       4.39251002       2.22179000       4.13390425       3.70711115       1.53152581
O        3.55681996       1.66220003       0.81561701       1.52188521       5.21149514       0.41373885
O        4.56901005      11.47230000       2.15706998       0.90070684      -2.64999826      -0.01503709
O       10.58860000       2.06065998       9.43674001       1.19788818      -0.36149863      -1.62090599
O       10.80370001      10.80400000       0.60353901      -1.65275819      -0.80723156      -3.84713019
O        8.34850004       0.90160801       9.77234002      -1.41999424      -1.75090210       0.80237673
O        5.25937003       6.37964994      10.47539999       1.38031082       1.41797660      -0.28257421
O        4.58386004       5.91340995       3.81979999       0.74877777      -2.34932211      -1.76597412
O        7.47986995       9.73782995       0.21603799      -0.71660313       0.82383795      -0.98345986
O       10.33039997       2.52227002       6.21628999       4.91769665      -0.16545484       1.71661270
O       11.83015351       0.51426296       4.48418999      -0.98438308      -2.17216811      -1.79498677
O        9.65507000       4.51925005       9.57023998      -1.67391301       3.32237696      -1.15375048
O        9.35675004       3.17773005       4.00797997      -0.32418834      -1.19430300      -0.39503658
O        1.79213002       2.00922998       3.36659006      -0.75484480       1.30003530      -1.15014693
O        4.24019000       6.99648998       6.28227994       0.45651149       2.80126782      -2.29807052
O        9.21354995      10.10710000       9.38228006       0.53991909      -1.31782437      -1.15987224
O        7.74168995       7.13265999       3.47991999       1.41801709       2.04503269      -0.17010771
O        7.97684004       6.71711999      11.79922125      -2.65104499       1.44141485      -1.71779687
O        3.72119996       0.29305698       5.56621006      -2.75809719       1.32297240       0.31000953
O        3.68227998       5.26497006       7.56195994       0.40245377       0.53126967      -0.52229980
O        6.19288001       5.38477001       7.99524001       1.60967181       1.38877892      -0.24307771
O       10.72630002      10.83749997       3.12964005      -5.11583447      -3.41544952       3.31851014
O        9.17951005       6.99405006       8.41119002      -0.45597047      -0.50751283       0.92958371
O        7.92846995       0.36006403       1.11342996      -1.45600154       2.08819227      -2.63932269
O        9.55552998       2.88210003      11.81287094      -1.19735901       0.61218984       2.55576746
O        3.94709997       9.33509001       8.58065002       1.12639457      -0.37095651      -0.36496145
O        8.72952997       5.17392997       1.96674995       1.28403181      -2.96108671      -0.67121937
O        7.08795002       8.07259002       6.69501004      -1.60413345      -1.93851152      -2.75487381
O        8.95219005       9.14739004       5.57249000       2.90070137       2.90440453       0.19532881
O        3.85105000       0.18644306       8.62007002       1.57056594       2.02988251      -1.48609807
O        7.85680998       1.99240005       7.52721005       0.86419500       0.17354386      -1.07177107
O        0.66267700       4.29610002       5.22359002      -0.10210985      -1.16898690      -0.67488255
O        5.88621006       1.36218994      11.24889996      -3.39802022       3.69790972      -0.33472574
O       11.57809995      11.35969996       6.43738997      -0.51039177      -3.47535662      -0.90370754
O        3.81941000       8.46912001       0.80596095       3.69437431       1.75204243      -0.33085969
O        0.21318095       6.88063000       7.19088997      -0.15949260      -0.05000856       0.55347441
O        5.10314000       4.80121002       1.22106003      -0.35426892      -2.36661100       1.73686329
O        2.42797994       2.42181997       8.69507995      -0.97231197      -1.12561366       0.44626493
O        2.04418002       6.72196004       4.40068001       0.82946347       1.86400054       1.88039757
O        2.56823003       7.21987995       9.09175999       1.93165064       0.21258774      -3.42000369
O        0.20053201       4.26293000       8.37282004      -1.02399157       0.41626139       0.15342762
O        2.31694000       9.54200002       5.68571002      -0.35477520      -0.36237200       0.12485377
O        6.84391995      10.93490005       8.58946996       2.22578259      -0.20116907      -0.91007596
O        5.21991995       8.76855003       3.67708997       0.88838283       0.99952194      -0.59891214
O       11.14859997       7.52257003      10.28660002       0.79201904      -3.12429101      -1.61357123
O        3.90174005       3.70742995       4.81178996      -0.29402467      -1.40056095       0.69655592
O        6.58769998       7.96129000       9.23834000       1.52078511       0.51955715       0.77087069
O        6.60256003       4.03714002      10.20829996       1.57768610      -0.79314878       1.71647851
O        7.64342994       9.85306994       2.71662003      -0.86359912      -0.19313133       1.78923598
O        3.49646994       3.57168001      10.96119998       1.10790265      -0.86816034      -0.38535494
O        3.10318000      11.70327621      11.01459998       0.12049071      -0.66828806       0.63509930
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.79009922 stress="0.039671676939251964 -0.0032132535596664726 0.0024502570996447286 -0.0032132535596664726 0.06702226646921249 -0.011573011364216259 0.0024502570996447286 -0.011573011364216259 0.035393375258269154" free_energy=-2709.79009922 pbc="T T T" config_type=quench 
Hf      10.01269307      10.90448742       8.83201495      -0.58748920       2.45527690       3.52946416
Hf       5.51723777       8.05258717       2.27524943      -1.35771159       0.40411904       1.82476718
Hf       8.40999288      10.09860951       2.88176691       4.58687928       2.60129743      -2.12624737
Hf       5.40917864       7.63322011      10.12933011      -4.97007621       4.50770704      -0.01108175
Hf       2.96130115       3.86617912       0.59683283      -0.63323621       2.64639360      -0.86743641
Hf       1.10691850       4.46607792       8.37840980       0.21339149       2.16956525       3.77751711
Hf       1.11157505       1.15859397      10.80872306      -2.21051849       1.97898407       0.11748979
Hf       3.19574294       7.29768663       7.32057707       1.37394245       2.24054362      -3.05508234
Hf       7.30011137      10.28576714      10.51736433      -1.72043012       1.35967128      -6.52130308
Hf       0.38759970       2.68980910       2.65441963      -1.01481137       1.16474977      -2.14820861
Hf       2.50290838      10.24598369       2.10472467      -3.79352762       1.22737580       1.79333433
Hf       0.95084557       2.77739376       5.58867728      -0.69236715      -2.24969556      -3.13682291
Hf       9.68308938       6.39162484       2.79179405       1.00250031      -1.01759828       0.54999387
Hf      10.16289897       7.85113289       7.91495806       1.63868824       0.75477207      -2.37967493
Hf       4.72337661       1.94456388       3.13550801       2.39591158       3.94610908       0.63028436
Hf       6.45434283       5.03377796       0.25762292       2.35574902      -3.78438372       3.68705224
Hf       7.86869667       3.00044226       2.63029460       1.52316086       0.72733603      -2.21203738
Hf       6.13260106       5.46364195       7.76663197       0.44016422      -0.09122559      -1.98359082
Hf       2.95137025      10.86972384       5.31093011       1.16608700      -0.29773639       1.87741884
Hf       4.19882190       5.52391398       4.72340971      -0.31268341       6.90971969      -5.60750980
Hf       2.50856460       7.11001661       2.21666106      -3.90504169      -5.30690188       1.69766113
Hf       2.24257460       7.58810600      10.38952205      -0.13101150       0.01078214       0.09436114
Hf       0.25327004       6.14137379       5.30965231       2.94624906       1.63459662      -0.41360022
Hf       4.38691011       0.31309589       9.34543383       0.41058247       1.19023965      -0.25365050
Hf      10.97033647      10.11393360       5.28519839       0.78870665      -1.98576532       0.20410284
Hf       9.94190701       4.37006853       0.40631199      -1.91803786      -0.83758544      -0.12606521
Hf       7.60734422       0.70756274       5.23213328      -6.27242793       5.12731288       0.87036522
Hf      10.35719266       8.78211366       0.13646617       1.48230996       0.20699295       3.01903726
Hf       8.62982079       4.15348109       6.48136577      -1.64251551       0.60626199      -4.99001120
Hf       7.47016363       7.88335942       5.24793610       1.58649675       0.32996691       0.33591096
Hf       7.46095449       2.47349779       8.77581533      -2.80055661       1.95538151       4.70569853
Hf       4.34205136       3.12763576       6.58632184      -2.01664139      -4.26486169      -1.64033916
O        1.14591044       8.43832739       1.26693589       1.50025339       1.04211048      -2.08628274
O        1.01900362       0.36569060       6.06348943      -1.97958227      -2.24493022       0.08990385
O        2.48618743       2.94157165       9.90991961      -0.84644159       0.07250885       0.71727683
O        3.87414323       7.89721278       0.70990728      -0.92216632       0.12057602      -3.23426185
O        3.50375420       8.46181652       9.01018481      -2.03025133      -1.68438854       2.07403308
O        5.73340091       6.50793854       1.36544467       2.29927815      -1.54368730      -1.83791812
O        5.73799715       3.47703304       8.04903725      -2.10209665      -0.48922235      -1.21453588
O        7.16634219       9.82443347       5.68213086      -0.32984841      -0.77082140       0.16149589
O        3.40556732       5.51978569       2.88791818      -0.34421656       0.64381409      -0.03132465
O        5.72755942       2.98056459       1.69569892       1.24944231       0.71181014       0.92387924
O        6.03425567       1.52580150      10.01749935      -3.31404331      -3.32958998      -1.37698925
O        0.80508518       3.11527590       0.72617106      -0.44079589      -0.50737272      -2.14575108
O        4.67741656       4.80488597      11.08821409      -2.39058477      -1.25907399      -1.14192196
O        3.12238896       2.69195050       2.14704582      -1.01321047      -0.46522269      -0.36781538
O        8.05764048      10.52383816       0.95505660       2.09971252       0.89756803       5.47506379
O        2.75580588       1.75463295       5.69316139       0.58756373       2.01828237      -1.20717668
O        6.55186205       6.20699547       9.72761013       1.69204089      -1.25936083      -0.96928186
O        4.20001183       5.13427262       6.58866661       1.01854849      -0.65235783       4.78760548
O        0.50330028       6.79294706       3.43554416       0.41503178      -0.36710441      -0.47497281
O        9.40950259       7.95806606       4.44478461      -4.50979372       0.89670074      -1.02557815
O        0.72586027       6.60477776       7.61533177       0.77310954      -4.55674304       1.20759754
O        8.20453571       0.82995440       9.44435192       4.01435470      -3.20645970      -1.31878195
O        8.13729380       4.98793820       2.08596440      -3.52304269       1.91306696      -1.53402533
O        7.92935790       3.47697039      10.88262263       0.83655243       1.83523683      -0.86740659
O        9.54301542       2.15915632       1.91212664      -0.55391145       0.34655547      -0.90018292
O        7.03578270       8.98410033       3.29640789      -2.08715515      -2.69202948      -0.35658315
O        1.71955293       9.82316490       4.19425798      -1.99904531       0.62740411      -1.56460098
O        6.92281899       1.34874471       3.04971842      -0.28991685      -5.14062278       1.97227281
O        9.77076045       5.52156254       4.67053109      -2.96370492      -0.32026343      -0.82955822
O        4.72956321       3.80106660       4.46560519       0.49352472      -5.48905764       0.74394037
O       10.61298130       4.35843387       9.65323227       2.03164607       0.22752498      -2.26825686
O        3.91456235       1.40363932       7.86074189       1.41484644      -1.43387809       1.27568672
O        2.51621171      11.03965080      10.60957322       3.92821632      -0.52217882       0.14312985
O        2.74678546       5.92887898       9.57227028      -1.24623781      -0.37269970      -3.45841127
O        7.07528603       5.35678963       5.91868595      -0.55842768       0.46795908       1.57946006
O        5.20285631       1.31095792       5.00063606       1.48177245      -0.42653772       2.51253798
O        3.40642747       9.02456111       6.33401236      -0.67160981       2.87164988       0.61675358
O        0.98746863       0.53527979       1.85602754       2.70487140      -0.48918752      -0.88235209
O       10.77492083       1.88525864       4.10648961       0.73327404      -2.26531279       5.13425844
O       10.14828887       4.41527383       2.31738209       4.81247847       0.45718005       1.42533140
O       10.58071855       4.12816257       6.28217151       2.75312291      -0.78695884       3.25968727
O        7.81839941       4.44481682       8.27716338       2.92716483       0.25835736      -0.35811367
O        9.66234544       9.83462906       7.29640950       1.79643004      -0.24950899      -1.46018356
O        0.18822916       1.23119576       8.85409166       0.14894125      -0.01952342       0.95543513
O        8.79545508       7.09412116       6.82938252      -1.40716003       0.22221655       0.91971957
O        8.17319588       2.96175533       4.49431901       0.31030004       0.17399168       2.99001706
O        8.89903138       9.22991564       9.71002402       0.51785110      -0.98769844       0.67879599
O        3.57430734       0.32561636       3.35585752      -0.95102985      -2.89805435      -1.80785161
O        7.93986460       2.25489714       6.89267165       0.78658638      -1.99019001      -0.85202009
O        5.51130087       6.89807239       3.99537450       2.25912210       1.38122184       0.89186649
O        1.06891246       4.01555552       4.00334117       1.17124386      -0.41745856       2.72400655
O        5.27913965       7.24063041       7.50094254      -0.26950109      -0.55262702       1.07403579
O       10.86471252      10.62843079      10.85459891      -0.51285728       0.84924454      -1.63109689
O       10.07214426       9.29469961       2.25498822      -1.77799973      -0.67077887      -1.38301298
O        1.92050372       5.71220945       0.79092103       0.48054253       0.86155515      -0.60250772
O        5.56622747       9.49468961       9.36848933       0.50537058       3.97995370      -0.99883294
O        3.60431229       8.49705727       2.90731279       1.35544105       3.81363456       0.74110816
O        9.09229264      10.92596334       4.75122206       4.56512005      -1.35731244      -2.34110787
O        9.91692016       6.56439618       0.70508390      -0.03400128       0.69210114      -0.58312811
O        2.78390203       6.97504216       5.30106441      -1.17702870      -2.76267150       1.24820481
O        0.07871574       8.10533861       6.18121699      -0.30597919       3.10108378      -1.29781767
O        6.35712662       8.81921901       0.24340390       0.08631206      -2.13230680       3.78179207
O        0.53049683       8.47179918       9.51045577      -1.38106815      -1.04926197       1.39431406
O        2.11113097       3.85898830       6.80225516       0.25090614       0.55974441       1.66863574
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.63187217 stress="0.024878955492495476 0.021919899282055486 0.01232711014728096 0.021919899282055486 0.05674963625084 0.01381071409527336 0.01232711014728096 0.01381071409527336 0.04874233020015368" free_energy=-2710.63187217 pbc="T T T" config_type=quench 
Hf       0.35933528       1.55485677       8.43059509       0.47637319      -1.25098431       2.58280654
Hf       5.00606746       6.60102202       3.05615348       2.25752024      -0.35516058      -0.80665134
Hf       7.48478162       9.50507257       3.15133626       1.06697506       0.21946235       0.98940761
Hf       7.12010335       7.31179013      10.75178602       0.87221127       1.67503879       3.21056536
Hf       3.62026372       5.55552694       0.08196110      -1.03432201      -0.21692148       0.53410091
Hf       2.12377562       4.69413996       8.57853320       0.28758059      -2.73195244       1.03619213
Hf       3.34127086       2.19409473       0.01348371      -2.90674440      -2.50176851      -1.65111217
Hf       1.60293866       9.23512212       7.25756307      -0.27952993      -0.67591580       3.54817152
Hf       8.79846119      10.45228369       0.00295445      -4.76909887       0.89141115      -0.47730203
Hf       0.61886101       4.59405693       2.05355426       3.16045508      -0.74656987      -0.54891381
Hf       4.47467160       9.80588169       0.94582503       0.53052545       0.94171225      -1.84126320
Hf       0.96000961       2.88908001       4.92387533       6.43945967      -3.10407176       1.70246533
Hf       9.55953311       6.86201714       1.70860115      -2.67438888      -0.03895845      -0.63107806
Hf       9.03985831       9.05801501       7.34324870       2.48189688       2.94956205       0.49756634
Hf       5.24856867       0.87501508       2.94090210       0.40179665       3.12938512       1.62138576
Hf       6.68730823       4.15800746       2.00438428       1.40202271      -0.15794914       1.30282013
Hf       9.57870191       1.80973916       3.37945240      -2.87688120       1.62581543       1.11494684
Hf       4.97190935       6.40342022       7.77988598      -0.06381609       1.03575393      -0.53575278
Hf       2.18158070      10.65364146       4.01764937       3.30101513       0.97390170      -0.13572533
Hf       2.57376987       5.95080907       5.35484362      -2.42891730       2.03147051       0.03747444
Hf       2.16018809       7.99103546       1.70963681      -0.84772259       4.23785118      -1.83210599
Hf      10.86917369       6.81083240       9.91817085      -2.48601496       2.13764760      -1.46774568
Hf      10.44040456       5.23753969       6.53275911      -1.34123059      -3.13443229       1.27783438
Hf       5.44442627      10.25269722       8.69192677      -2.86822420       0.58491070       1.76150722
Hf      11.07103185       8.32262593       4.10182828      -2.50242338      -2.82686021       2.32242116
Hf       9.54835174       2.59709983       0.45988282       0.86889152       2.85865864      -0.90430124
Hf       7.76716302       0.55064075       6.09575740       2.54647573      -0.42302544      -2.84330479
Hf       1.04151475       9.93434909      10.42956875       7.08190928      -0.04421488      -0.36073640
Hf       6.97674926       3.66190222       6.40132503       1.39992670      -2.31840907      -0.05282841
Hf       5.53499615       9.15454734       5.56628634      -2.04758308       0.33770174      -3.47208878
Hf       6.77821222       2.13823900       9.83486842      -1.33480056       0.06581373      -3.49226622
Hf       3.95371635       1.06749526       6.80009311      -0.54418611      -1.07083730       0.54580725
O        1.05582717      10.70426339       8.77172614      -0.43471845       1.49561225      -4.46969303
O        1.02079369       1.01496098       3.89282441      -3.72838303       2.99262504      -0.11467139
O        3.52950357       4.03589715      10.03242357       1.44319206      -0.41069496      -0.38759413
O        2.17303056       0.60616948      11.05958624       0.40121072       2.15887389       0.67083360
O        2.54070783       7.69880547       6.74524670       0.03956983      -3.26084490      -0.91236326
O        4.78373894       8.03453711       1.54312559       0.57534195      -3.28482610      -0.48623983
O        8.00576075       0.77643866       9.85223682      -1.47820342      -2.61115579       1.26232450
O        3.78950647      10.30296305       5.30912382       1.33651625      -0.27987910       2.95753780
O        5.91297408       4.75712975       3.74391719      -0.03871001       1.77032798      -1.23228679
O        5.39741858       2.63884473       1.91855815       0.79193100      -0.41016374       0.55249146
O        6.26812444      10.65742263       1.82398694      -0.20753430      -1.86224532       0.61509042
O        0.09693219       6.54099635       2.84797656       1.30367874       0.62094806       0.84179868
O        5.18042905       5.32165240       1.16191641      -0.69570598       0.01761925      -0.62340355
O        2.14967805       3.75902002       1.06528656       0.61160201       0.51202509      -1.17450461
O        8.59888171       3.41394840       2.50747730      -2.31266531      -1.86641678       0.21111604
O        3.58104864       1.10689540       3.74891551      -0.33000573      -0.83199980      -1.36748281
O        6.50138262       6.03823112       9.66504398      -1.52299053      -0.07879833      -1.85201293
O        4.95714052       1.42458186       8.80672097       0.15281112       0.74841533       0.09814907
O        4.01901858       7.43452734       4.49259892      -2.59334741      -2.43760119       0.92403086
O        9.15278959       7.91487253       3.57530701       2.01897678       1.87522185       0.06509491
O        0.40188536       6.50746470       5.36829211       0.90740371       0.97243205      -1.89105808
O       10.23516721       1.53144217      10.08881190       2.19100110       1.78157813      -0.96278687
O        9.97083520       5.01463048       0.93841740       2.33045381       0.52918641       0.33656732
O        7.81530478       3.33958653      10.99481871      -1.30974733       0.28009316       0.83743257
O       10.86662144       2.90241155       2.14069406       0.81547061      -1.57544774      -0.18781861
O        6.20023662       7.95306440       3.88760572       1.97898872       2.33406190       0.36842271
O        8.60970264      11.04024783       3.96693980       1.13096562      -0.27760511      -0.89620616
O        7.72536746       9.26119294       5.89757924      -1.88963676      -0.02828973       0.37996150
O        8.63949855       4.57443617       6.39319420       0.99090536       0.86849389      -1.73842981
O        6.14513708      10.82049156       4.46550722       0.75487346      -0.65545215      -0.20299785
O        9.93302287       5.69058769       8.32964836       2.51809468       2.22097589       1.02511262
O        3.55967313      10.50399825       8.44095673       0.87412609      -0.48795002      -2.08234701
O        4.90069821       0.89984665       0.11290729      -0.45285634      -0.68970422       1.02372996
O        1.22386377       5.72447379      10.14132198       3.90384917      -4.02322883      -1.20370236
O        3.74090697       5.10758712       6.49607962       2.25511631       0.75598629       3.41319850
O        6.42583871       0.21074951       7.35927833      -1.83949126      -3.67594197       0.95156724
O        1.19987725       9.91409133       5.59490131      -1.07024562       0.15272526      -4.69103992
O        3.50677441       9.53870320       2.74354521      -1.07202965       1.71800989      -1.21425278
O       10.28223677       3.25010706       4.76131346      -0.48917485       0.10326871      -1.12017003
O        7.48770986       6.24194065       1.62800160       0.38059622       0.37878820      -1.06101929
O        1.43074913       4.54760272       6.48987481      -0.56419066       0.33926143       0.83802823
O        6.37929986       5.31933418       7.12016610      -1.73012413       1.37848766       0.29295448
O        9.49384189      11.07242638       7.14156571      -1.75714400      -1.10565072      -0.70039162
O       10.92513206       2.98987935       7.52523040      -1.38037354       3.23537318      -2.57797144
O        8.88004230       9.15518612       9.32053695      -2.46661170      -0.34196879      -1.09208954
O        7.97051145       2.16899680       5.04536930       0.12352460       0.22033957       0.00723288
O       10.48230030      10.14646981      10.82655486      -2.51810893       0.12389941       2.94125870
O        2.72989701       9.32465379       0.05912486       2.38414303      -3.55382197       2.92389994
O        7.58892417       2.69201037       8.05706712      -1.95778970       0.16434401      -0.49428647
O        9.20824135       7.34440276      10.93907828      -1.13565165      -1.26987204      -0.88594675
O        2.22476212       3.93292764       3.72387879      -3.10778686       2.05184120       1.83598051
O        3.69091350       6.37313903       9.21856889      -1.01298369      -1.36352680       0.97309783
O        1.95130507       2.64908719       9.11781720      -0.53955630       1.24048149      -0.55294411
O        9.16284534       0.97374101       1.30540512      -0.65832665      -2.00837628       2.26997104
O        2.72892422       6.21470044       1.92120182       0.99281430      -1.45490148       0.05336707
O        5.64701751       8.86287516      10.29460651       1.16133369       1.07309517      -0.27367664
O        0.93123736       9.39110209       2.50098214      -0.98751197      -0.93505128       4.43064083
O        4.80035804       8.56228786       7.29092934       3.62274704      -1.29207355       1.20068489
O        0.49586266       7.68370509       0.63214445       0.17555909      -0.12303926      -0.05228423
O        5.38175238       1.94256300       5.95367700       0.22492874       2.03004635      -0.25799450
O       10.73711760       8.48918335       6.56832431      -1.19026918       0.02963465       0.36364735
O        8.18595816       8.93713817       1.35509447       0.12365842       1.25656036      -0.21969463
O        0.82355610       8.29101408       9.20818159      -0.27952023      -0.53846792      -1.48451375
O        2.03965125       1.43366148       6.30399320       0.66685994       1.20629748       0.76635460
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.81659009 stress="0.06911684335694933 0.008801495607243854 0.0031286347365979492 0.008801495607243854 0.053219385792450585 -0.005250095845113458 0.0031286347365979492 -0.005250095845113458 0.06820714810170822" free_energy=-2706.81659009 pbc="T T T" config_type=quench 
Hf      11.00092145       1.85169522       8.22349636      -1.08415148       0.54170358       0.62166793
Hf       5.45846390       6.76616570       2.90952239      -3.00198203      -3.95460423      -0.95724787
Hf       7.85875089       9.25933901       2.82280188      -1.93812769       2.45159001       3.06753537
Hf       6.96921034       7.65192318      10.65381184       0.77921190       0.18900529      -0.03566230
Hf       3.99657432       5.42196669       0.23510046       0.12789360       0.67572072       2.56830758
Hf       2.17342121       4.06035784       8.96333739       1.99945383       0.50347511      -3.42000631
Hf       2.83600124       1.81195686       0.05259249      -0.69738321       1.74273096       2.37579220
Hf       1.66141840       9.14177217       7.46741388       0.20514107       2.88654478       0.19399365
Hf       8.48265798      10.79988735      10.71410353      -2.68757655       0.52770035       0.08685373
Hf       1.02486766       4.52863363       2.33817779      -0.66823031      -1.33347459      -1.99372386
Hf       4.77560567       9.95751544       1.28600117       3.34818118      -1.28496341      -2.37330837
Hf       1.62627362       2.64591225       5.26501627      -3.66253575      -1.94413736       0.58925134
Hf       9.98431436       7.32220642       1.31925937      -2.12138317       0.69267747       0.46146557
Hf       8.29017936       8.93477796       7.58029129       0.27405517       0.66269615      -0.82186353
Hf       5.30505041       1.45562879       2.74820365       0.33453197       0.09094412      -1.94115733
Hf       7.14410853       4.37118504       1.66642928       2.97673212       0.06733388       1.11812513
Hf       9.49756242       1.92204698       3.71813904       1.48610881      -4.13334172       1.44081680
Hf       5.32137883       6.41466834       8.19737300       0.61213398      -1.03707594       0.78711105
Hf       2.27994930      10.80077439       3.98095044      -0.50326716       2.79368693       0.06615329
Hf       2.87019689       6.08704888       5.80370935       1.13516535      -1.46734794       1.80392966
Hf       1.90277755       8.28430210       2.16586208       0.09940359      -2.97697814      -2.21918559
Hf       0.35476271       6.21135368       9.94827798      -3.77258694       3.45211137      -1.57455162
Hf      10.38497402       4.43449717       6.37756144      -0.29836736       1.51708037      -1.04865554
Hf       5.02933456      10.18864579       8.55088757       0.04748318       1.77487048       2.90853686
Hf      10.72738064       7.69782414       5.15076343      -0.62308153       2.54163278      -1.57458015
Hf       9.54648670       2.89576022       0.34048105      -3.50361632      -3.22753453       1.05418747
Hf       7.57525253       0.38727137       5.84825132      -1.03671927      -2.54004292      -1.74050878
Hf       1.06027391      10.21450579      10.23914210      -0.63019233      -3.00334575       0.32384053
Hf       6.74790859       4.05465198       5.67617652       1.53668043       0.68779289       0.38675030
Hf       5.00829338       8.91422340       5.19662629       4.97221943      -1.54340105      -2.38738523
Hf       5.52645002       2.28690042       9.75701439       5.63226924      -5.04801359      -3.18531357
Hf       4.31718058       1.12599755       6.20698381       1.26063374       0.99163397       4.92145463
O        0.60920646       0.18558916       8.71382976       2.08896038       0.49115793      -3.34957803
O        0.27844861       1.39756602       4.12811592       2.51742928      -1.81781724      -1.51800417
O        4.20357497       3.77298867       9.81448081      -1.97779290       0.45730674       0.87840380
O        1.56617054       0.49287710       0.29000540      -0.31866478      -0.10747691       0.52788341
O        2.45011407       7.93761147       6.27640177       1.73193934      -2.48579199      -1.41806870
O        5.98941147       8.04523086       1.48706159       0.76885705       2.97480402      -2.41150395
O        6.76103997       0.61505284       9.34252447      -0.67423427       1.20859541       2.48613832
O        3.96383385      10.25472488       6.10766586      -0.76517730       0.13869991       0.03642526
O        6.62411495       5.22836099       3.39539150      -0.00587906      -2.25002249       3.97180484
O        5.74038901       3.07245147       1.82458174      -2.43035002      -3.18582841       2.39504273
O        6.47315275      10.95223009       1.98523737      -1.34477892       0.70440315      -0.13837078
O        0.44641533       7.02387136       3.24917482       0.75431025      -0.07461765      -0.30275757
O        5.64169185       5.50016260       1.31086051      -2.06880148       0.36394555      -3.07807513
O        2.61793207       3.67853487       1.18695336       0.13697632      -0.11113819       0.05328676
O        8.61333720       2.98488336       2.45189325      -0.61585448       3.11521359      -0.75281770
O        3.18085471       1.33032044       2.71744140       0.78880587      -2.44714016       2.49312106
O        7.16585357       6.38241959       9.05149164      -1.32681891       1.81591441       0.27667089
O        4.00686854       0.89996239       8.97059841       1.88102731       3.74298412       0.83441716
O        4.47935992       6.72807190       4.67998026      -4.05463288       0.62638644       2.56156000
O        9.58077199       8.64494362       3.41829694       0.46718773      -3.09135714       0.38740658
O        0.61411526       5.91832351       5.87458494       0.49759686       0.30458817      -0.42660378
O        9.46883538       2.73925476       9.49292187       3.03822041      -1.52955152      -0.44137744
O        0.06373343       5.77261733       0.96219499       1.83088880      -1.96260516      -0.10029525
O        7.38624818       3.22221163       0.03821042       0.71279301       0.82168754      -1.68936178
O        0.06452083       2.99567619       1.67431431      -0.72511442       1.27853476      -1.22780002
O        6.47775043       7.81837164       3.90318394       4.40163923       3.66943766       2.13507350
O        8.81161900      10.91965445       3.83654093      -0.56112519       3.04079119       0.57441489
O        6.75738975       9.01549792       6.37210860       1.50119456      -0.74093451       2.61073159
O        8.60894146       5.18053124       5.69023104       0.80114687      -3.96513305       1.43442249
O        6.46867825      10.13914548       4.24962577      -1.04209465       1.14448796       2.33423885
O       10.94819955       4.97167665       8.39950951       1.89648588      -0.12093810       0.63477813
O        2.88056042      10.07086047       8.89003684      -1.81265882      -2.54981690      -0.46857244
O        4.55202379       1.01154112       0.63293307      -0.12488995       0.15022502      -1.06572416
O        2.16298437       5.36438831      10.44162326      -1.12826686       0.97359733      -0.97900345
O        3.28279189       5.71055434       7.88225479      -0.19818454      -0.48643198      -1.94181973
O        6.01566112       0.18678020       7.07008577      -2.36467175      -0.05909268      -0.81534974
O        0.55078181       9.54906750       5.66971869      -0.02372826      -2.38856777       0.29827997
O        4.13353033       9.28413459       3.35468514      -2.52807645       1.14809861       0.58727676
O        0.23363306       3.80242048       4.17727101       1.14620677       2.37130744       0.10682974
O        8.36721199       6.14864846       1.54490788       0.58497971       0.91569372      -0.91430442
O        1.38682573       3.03326282       7.32509778       1.18227096       1.30712580       0.50376146
O        5.82658780       5.47725172       6.46283609      -0.13081637       0.03760031       0.91538020
O        8.76186645      11.00730675       7.32848498      -0.13845044      -2.44079846      -1.25307944
O       10.74811992       2.29935069       6.13665448      -2.73983182       2.04199751       2.48536245
O        7.96761275       9.13259169       9.60492968      -2.30681499      -2.58069684      -2.40658861
O        8.05896559       2.14677914       5.20449177       0.38005110       1.97862760      -0.42480785
O       10.00220225      10.54458188       9.74507917       1.52789363      -0.52215963       2.27040626
O        3.03858248       9.30787464       1.00885558      -0.00891643      -0.13986661      -2.15808131
O        6.10726955       2.64472798       7.38300305      -0.94798989       2.05729177      -0.55265626
O        9.63209757       6.71842769      10.29302749       1.39169570       0.95502155       1.40946421
O        3.22763615       3.69638978       5.57470296       0.09946386       1.41069688      -0.88254784
O        5.05379103       6.76428299      10.33312717      -1.25877712      -0.71561684      -0.74779119
O        1.34760898       2.53137662       9.71988983       0.20131730      -0.12023564       1.15991566
O        8.70594318       1.11541999       1.02128552       2.88485926       0.14224619      -2.55111879
O        3.27295763       6.50734329       2.08106393      -0.55163593      -0.16406611      -1.51956332
O        5.54874632       9.77571679      10.50277666      -0.51027386      -1.71023974       0.09152186
O        1.34217213      10.01450835       2.59942416      -1.20311290       1.12186506       2.38715024
O        4.82513696       8.21415782       8.08157469       0.26944805       0.92113342      -1.24768240
O        0.63745678       8.54569042       0.54471885      -0.63491707      -1.46880951       0.18643388
O        5.40554097       1.59910817       4.81495515       0.75152900       1.00773355      -2.76878633
O        9.32048119       7.52670779       6.51601961       1.02294834       2.10300192       0.13684233
O        8.77753253       8.98480509       0.78196625      -1.60393833       0.27350104       1.51859829
O        0.85218706       8.08476595       8.82024433      -0.42004589      -0.79417488       0.68760631
O        2.29195750       0.76855675       5.82429901       0.69109666       1.91855274      -1.32118132
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.84295325 stress="0.05633626294267794 -0.004863510719629145 -0.00983030484625082 -0.004863510719629145 0.03555315165038264 -0.010433566108119309 -0.00983030484625082 -0.010433566108119309 0.05046233480153402" free_energy=-2714.84295325 pbc="T T T" config_type=quench 
Hf       0.76094929       0.87178961       8.44037004      -0.55104618       3.90553459       3.32320263
Hf       5.28159393       6.56067920       3.07861041      -0.38242592      -1.34982589      -2.62790310
Hf       7.31120721       9.50083533       3.11293180      -0.44448785      -1.97992111      -0.62869248
Hf       7.60661291       7.66402201      10.87426421      -0.44658900       0.18759613       0.26883067
Hf       3.86437583       5.11304029       0.26210586       0.99326690       2.60435490       3.72525155
Hf       2.88530872       4.06213514       8.50347901      -0.27499463       0.42017093       0.53112801
Hf       1.71230225       2.39117160       0.15642360       1.09402938      -2.76042756      -0.73255714
Hf       1.93986912       8.96689742       7.46361526       0.34667770       0.68222845       1.97869132
Hf       8.51488208      10.72860667      10.37267492      -1.77832127       0.04159435       0.26131362
Hf       0.55964229       4.65236218       2.01353055      -0.21249766      -1.88970478       3.17689018
Hf       5.03644962       9.80958211       0.75979002      -1.68591611      -1.91176922      -2.82976101
Hf       1.41897474       2.74297407       4.96945362       0.76689815       0.59096955      -0.96902772
Hf       9.97563882       7.41041053       1.87931063      -1.53397174      -0.89031284      -0.47611714
Hf       7.91891584       8.14295734       7.31808035       0.64077189       2.79337660      -1.76227749
Hf       4.92137606       1.18916539       2.85012506      -0.39019607       0.57907441      -0.36617151
Hf       7.51448556       4.43728334       1.67551713      -3.03350830       0.32294618       1.14385826
Hf       9.53295146       1.95005093       3.56400968       1.26249557       1.16330413       0.87078728
Hf       5.07251964       6.81237377       8.26069423      -0.74771506       1.98439706      -0.83372738
Hf       1.85772564      11.00403662       5.21668412      -1.00667217       0.31089770      -2.30490502
Hf       2.82028450       5.83412583       5.49939030       1.83698238      -1.05020941       0.92633604
Hf       2.30175366       8.14285293       2.28442880       1.79799622       1.12389145      -0.11628038
Hf       0.10044424       6.51477436       9.89482567       0.09498021      -1.43017215      -0.79917245
Hf      10.74209027       4.39650734       6.83074362      -0.19915955      -0.86092932      -3.29924973
Hf       4.98186457      10.28590921       8.27050595       0.46963125      -3.43303998       0.11387021
Hf      10.89524085       7.92227750       4.75319040      -2.37369079      -0.05544011       2.30581673
Hf       9.59720004       2.40597441      10.95696895      -6.88655083       0.13590630      -0.94557392
Hf       7.31155076       0.58473189       5.32590665       1.62234936       0.02007452       4.77391901
Hf       0.93271553       9.78985317      10.62133739       3.13336299       2.02786158       0.57184873
Hf       7.40268346       4.80780444       5.48677586       0.20255866      -1.44304590      -0.90704197
Hf       4.54465082       9.03214234       5.21579487       2.62530296      -3.36121233      -0.25940131
Hf       5.60854840       2.19305341       9.91345865       0.97669226       1.86727236       0.70070025
Hf       4.71699553       1.83578410       6.65038615      -2.40463915      -2.74146465       0.75624015
O        0.46142975      10.88245858       7.16447170       0.88781281      -4.78122105      -7.34920353
O        0.56077969       1.21904638       3.95897592      -0.29993531      -1.90678327       1.39150341
O        4.07611012       3.44067955      10.47145160       0.42299656      -2.38013776      -0.59539218
O        1.19002655       0.46180340       0.58908498      -0.16418907       0.73125536      -2.09868596
O        3.17846340       7.90266462       6.40622184       0.00786669      -0.39554043      -1.04710295
O        5.81870633       8.07216873       1.63701014       0.25564011       1.31418303      -2.64841340
O        7.50019101       1.46892656      10.00043784      -0.10695977      -1.51941135       0.05505893
O        3.66637150      10.38327392       6.40679276      -1.13252208      -0.19176384       0.36374286
O        6.63088313       5.07042512       3.78518525       1.24432918      -0.08386649      -1.23102449
O        5.94597902       2.74041126       2.22792495      -0.01758950      -1.01292554      -0.39150444
O        5.85656864      10.62908513       2.22969658       2.03393432       0.66919153       2.25558566
O       10.60455512       6.09550338       3.23433901       1.81147849       1.86995492      -1.36839312
O        5.72156809       5.38702884       0.96760440       1.57588841      -1.48837163       2.31169037
O        2.32865521       3.96829591       1.11760326      -2.09888531      -0.60581112       2.69368340
O        9.19194725       3.24502166       2.12432044      -2.06119365       0.15426976       1.73828334
O        3.24504554       0.96196828       4.22209544       0.60006629       0.72484302      -0.56767543
O        6.94623959       7.06354951       8.94861655       1.23579498       0.61830938       1.82848043
O        4.64260922       0.84650608       9.23649233      -1.52589567       0.27038354      -0.83624586
O        4.60747477       6.31730840       4.87248144      -2.00103933      -0.12586786       0.91618529
O        9.37217510       8.64542534       3.38375618      -0.02421150      -0.17176430      -1.20775174
O        0.93106653       6.57838105       5.50263666       1.14120418      -2.16025239       0.19626294
O       10.17346854       2.14559531       9.09157332       0.77292509      -0.71512516       1.34362167
O       11.07928864       5.82915405       0.68376637       0.85028053      -0.54323465       0.48578555
O        8.01137509       3.87339559      11.08163552       1.20906773      -0.89014504      -1.89087171
O       11.00877826       3.13846702       0.79531234       5.37357408       0.82091228       0.15766681
O        6.28629002       7.91904847       3.94872868       3.06446486       4.83029776       2.57417747
O        8.04406014       0.32847896       3.54032517       1.80621604      -0.48518731      -0.85693528
O        5.81832635       8.69828097       6.98505214      -0.22013619      -0.65646644      -0.10004317
O        9.32557293       4.87681965       5.28914007       0.16285476       0.60009850       3.41297819
O        5.83513771      10.71012042       4.70466721      -2.73519001      -2.69661909      -2.50650399
O       10.44026105       5.54828337       8.32348298       0.28611956       0.07216375       1.81106746
O        2.29044923      10.48372449       9.09936549      -1.87969857      -0.60732887      -0.31930970
O        4.08733580       0.47563977       1.06410340       0.33527514       1.97232923       0.48871415
O        2.01028397       5.11276594      10.02841691      -0.44900910       1.31082096      -1.74003307
O        3.80071438       5.48061071       7.27447607      -0.14787020       0.29738105       1.53320819
O        6.32248245       0.34563787       7.10974482      -3.27509285       2.58420503       1.44254018
O        1.02291587       9.16898528       5.58838216       0.69001509       0.45240698       1.51381451
O        3.89541321       8.24023886       3.41854008       0.38704909       0.69901582       1.10167099
O       10.93011417       3.51356502       3.91368587       2.14208058       0.54117664      -0.87029351
O        8.08711561       6.51764407       1.61993541       1.01204120      -0.03780699      -1.00535146
O        1.75633583       4.14209479       6.88669176      -1.71411817       1.54332947      -0.74521187
O        6.57699141       6.13646821       6.57116203       1.53863244       0.22168615       1.20952767
O        7.95857867       9.79777185       6.22960412       0.49192725       0.77265342      -0.87525715
O        0.09333118       2.41226464       6.38838526      -1.38674312       1.82973664       1.58382797
O        8.59766690       9.07862277       9.13272654      -1.59373193      -0.39682775       0.63177763
O        8.44759962       2.37386206       5.27468425       0.02185620      -0.67102724      -1.85109238
O       10.69505680      10.49180012       9.43793296      -1.13922270       0.85538668       2.69846527
O        3.08880033       9.01246816       0.79244297       0.63785968       0.32122660      -0.73189161
O        4.71054635       3.23594459       8.08464099       2.00133451      -1.44004561      -0.38273721
O        9.66722525       7.40921493      10.97501113      -2.51436100       0.62856744      -2.89077622
O        2.77275476       4.16595580       4.32510593      -1.77965420      -0.01335456       1.08454167
O        4.74070492       6.25175481      10.13651836      -0.86588323       0.83609909      -3.63588591
O        1.76217820       2.42539613       9.28475427       1.49160044       1.56335103       1.35474349
O        9.11318108       0.79369555       0.94371207       1.11225110      -0.55771273      -2.76363481
O        3.49566858       6.00780631       2.24727880      -2.51478706       1.35432802      -1.74969936
O        6.06404458       9.99680761       9.91314175       0.56061873      -0.73763131       2.29307036
O        1.90877909       9.62296375       3.44433699      -1.09820736       0.28240556       0.28946285
O        4.04125591       8.54202909       8.74875817      -0.62274021      -0.18018256      -0.43268609
O        0.50816687       8.41642784       0.92424770       0.07380398      -0.31553934       1.26916918
O        5.67793438       2.14982301       5.11018869       0.94553414       0.70546088      -0.52603065
O        9.74167709       7.84959540       6.24133163      -1.38109385      -0.68223394       0.59119192
O        7.74116972       9.47420880       0.89764506       1.72726560      -0.43410254      -1.96554969
O        0.92308687       7.98235037       8.95031243       0.60957167       0.81762359       0.38561158
O        2.54916178       1.45462457       6.78566550       0.71711582       1.01525912      -1.39674836
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.91626154 stress="0.0291221294670386 0.01747430193808505 0.014799893028123259 0.01747430193808505 0.04059746921504948 -0.013159818110110823 0.014799893028123259 -0.013159818110110823 0.03882068817041123" free_energy=-2710.91626154 pbc="T T T" config_type=quench 
Hf       0.60471552       1.43129661       8.22580692       3.50662250      -0.24028171      -0.76303249
Hf       5.45256610       6.89727488       2.86675871      -0.03572920      -0.19484422       1.98964074
Hf       7.62700031       9.89855931       2.62940112       1.18303903      -1.45518351      -0.12763245
Hf       7.56958421       7.08506975      10.55851721       1.55755689      -0.39739389       0.98098160
Hf       3.41298839       5.49295813       0.57494850       3.69387626      -4.20973420      -2.70147886
Hf       3.53163964       4.00438615       8.76510514      -0.61999314       1.67049631      -1.00370366
Hf       1.79812905       2.75492584       0.12497580       1.24003546      -1.12248501      -0.50391394
Hf       1.78489304       9.01505085       7.66605122      -2.96214543       4.25133275       0.04125210
Hf       9.03245568      10.68328397      10.06867076      -5.15768889      -2.23993264       2.67839993
Hf       0.98349752       4.54627172       2.48554898       1.38673024       2.08044384       1.13314866
Hf       4.91054591       9.66454437       0.34478472       2.13439355       0.36426323       0.52030215
Hf       1.69703092       2.74532228       5.01860193       1.29594507       1.65682058       0.40922795
Hf      10.09758352       7.63966884       1.25881584      -2.42371659       5.27346019       1.67437094
Hf       8.10388888       8.21308307       6.89860355      -3.06015533      -4.83710971       4.69319748
Hf       4.77843006       0.87899653       2.95772157      -2.57791655       2.20575293      -3.83719137
Hf       6.77570395       3.95408778       1.96631504       1.35747107       0.86761762      -1.70928135
Hf       9.67959466       2.03103291       3.63185540      -1.94824343       0.34289495      -2.12710271
Hf       5.13995816       6.85403459       7.99146421      -2.54724551       1.69534339       0.76351990
Hf       1.51441310      10.68689876       4.69024060      -1.75162349       2.11908347       2.60675431
Hf       2.52139686       6.12991585       6.18925230       2.09223223      -1.94189535      -1.02958242
Hf       1.93998153       8.40447629       2.33688378       3.18741613      -0.07359797      -0.30155341
Hf       0.09961885       5.97914736      10.10181033      -0.54773862       0.67448035      -6.57512421
Hf      10.71885883       4.87007191       7.32375490      -0.81022179       0.31448952      -3.89054406
Hf       5.92418499      10.08851878       8.52271045      -2.97407189      -2.12780655       0.67197503
Hf      10.46515893       7.34074732       5.13580344       1.27656536       2.11821829      -0.89925589
Hf       8.84704602       2.35641035      10.35415290       1.46272584       1.41567684       2.80338911
Hf       7.30922154       0.49061853       5.45928396       1.19326862       3.52878618      -0.88811005
Hf       1.27081504      10.39948460      10.89904857       0.80055083       1.04235780       0.41221708
Hf       7.35636964       4.35648997       5.59014968       0.92653476       2.33786653      -2.66455822
Hf       4.91476327       9.33170921       4.93089342      -1.51354411      -2.75343071       0.42733853
Hf       4.95420539       1.69777245      10.39086582       0.60181113       1.29426144       0.68018380
Hf       4.52311070       1.55977212       7.01576774       1.84624639      -1.14016086       0.62194012
O        1.02266473       0.67600542       6.38370394       0.17803772       0.86029902       0.51677488
O       11.10228949       0.70231105       3.94027229      -0.47025048       0.61787656       0.13256698
O        3.91448849       3.40898695      10.79913360       0.39598943      -0.89643923       0.27075684
O        1.76336092       0.84483275       0.82959496      -2.89116991      -0.77899153      -2.80574088
O        3.01984920       7.72741278       7.31305870       4.11256637      -3.29056641      -2.08714860
O        6.29565343       8.17209525       0.61701029      -1.67524407       1.41980598       0.19010898
O        8.69675948       1.14588112       8.86265035      -0.01888151       0.85047691       0.14963475
O        3.31440352      10.47868151       5.65700228       2.96369202      -1.93008408      -0.09192636
O        6.73732614       5.03866676       3.61790462       1.16326930      -1.06256984       1.20704157
O        5.71165508       2.47002085       2.69134681      -0.98749189      -0.72931635       0.49484094
O        6.13998836      10.85404809       1.79326923      -1.43619401      -1.67048682      -1.52459048
O        0.73265733       7.12678566       3.08142246      -2.81278551       0.44472249       0.35731194
O        5.24995431       5.63273685       1.42511190      -0.25937193      -2.16022389      -1.73119140
O        2.75084577       3.98675161       1.79061701      -1.82727728      -1.04205166      -1.19028436
O        8.34339486       2.91693379       2.09388175       1.80407580       0.65394648       2.14471359
O        2.76942254       1.33370897       3.97741896       0.56047383       1.11245345       0.97393436
O        6.82392157       6.78648089       8.70041414       3.73718887      -0.49529564       1.84277718
O        4.17921680       0.23127652       8.46691359       1.03590571       0.17246441       1.71386152
O        4.57248139       6.50335641       4.42010588      -1.59598983       0.47126707       2.67862652
O        9.46183528       8.52285163       2.90427748      -0.90798219      -0.85859532       0.44876503
O        0.71040267       6.16627611       5.26567160       0.39463385      -1.64309404       2.00110940
O       10.97589505       2.40423144       9.71775832      -0.14757177      -0.35965534       0.98662725
O        0.05578298       6.10446404       0.81578426       1.00396638      -2.08342719       2.93008518
O        7.10687900       2.92307096      10.73659089      -3.25626978      -0.12825578       0.38566856
O        0.29955764       3.16256161       1.22344813      -0.71396367       1.64500336       1.13117104
O        6.60656639       8.37505003       3.42401236       1.90916153       2.00461726       0.97969008
O        8.18714898       0.44636046       3.60204572       0.60845380      -1.90739634       0.18430866
O        6.02365245       8.67881805       6.92590396      -0.95788404      -2.32568326      -1.19320529
O        9.36682622       4.61295383       5.77534874      -1.92349576       0.11012649       0.69984575
O        5.98373615      10.75789775       4.09385684      -0.57962785       0.61004993       2.66619785
O        9.94735974       4.77839762       9.05224705       0.91007288      -0.79414824       1.09315963
O        1.54782435      10.70580476       8.82690932       1.30014980       1.49242890       1.19917226
O        3.99598530       0.95830040       0.93576362       3.11880804      -0.47013575       0.38633033
O        1.87579370       4.70801165      10.45110531      -1.53257586       1.89933504      -0.75969658
O        4.33692785       5.40927727       6.99827771      -1.85830825      -1.42310346      -0.18750965
O        5.96443706      10.94632762       6.84536294       1.24426215       2.92675090      -3.73615442
O        0.87284303       8.75056856       5.87856428      -1.41534606       0.50750470      -1.73480168
O        4.18724222       8.56178381       3.19061566      -0.68230670       1.62409835      -0.20748179
O       11.04000835       3.51799099       3.84254881       1.14347796      -0.75616205       0.30282754
O        7.97156043       5.68811341       0.77287774      -0.19510625       1.36148517      -0.55331848
O        1.55717011       5.38388822       7.78788685       0.44283995       0.11264597      -0.55286745
O        7.15878228       6.32664461       5.97561976       0.82954133      -0.53880566       1.28323871
O        8.43072483       9.41089890       5.64630420       0.65609418       3.17854430      -2.45009839
O        0.51307478       3.23625259       6.67991259      -0.09885715      -1.70659439       0.86574275
O        7.87264557       9.76114712       8.63495163       0.18680286      -1.89128773      -0.93207398
O        8.33792580       2.31347007       5.08520484       0.67213176      -0.63109490       1.03138676
O       10.57055496      10.14206628       9.48340494       3.92163490       0.00237675       0.45874536
O        2.97368533       9.58267991       0.63334771      -0.30724333      -1.88404513      -1.23133817
O        5.06645479       2.72746793       8.67408130       0.45486755      -0.26374952      -2.12124834
O        9.52770788       7.11467894       9.91493582       1.01680979      -0.95289066       2.01164880
O        2.38339220       4.59701372       4.24844116      -1.78807515      -2.57047909       1.69435626
O        4.31081971       5.58253456       9.64974488       0.23786277       2.08614062      -0.33143188
O        2.42391618       2.40980446       9.10744079      -2.88532813      -2.00178308       0.01980255
O        8.90326074       0.96641391       0.71975754       0.97934177      -1.14924013      -4.28602896
O        2.76398703       6.47580353       1.94882157      -1.11722857       3.83321601       0.64889601
O        5.98068429      11.06494633      10.30523695       0.17437378      -1.66932185       0.55429721
O        2.32624135      10.14300864       3.15995849      -0.12507325      -2.11225807      -2.18516738
O        4.74182332       8.40350350       9.31699769       0.91064216       3.12782671       1.00248403
O        0.44907578       9.22977602       1.26225280      -0.70568725      -1.70291433      -1.62720759
O        6.01407799       2.35712956       5.85619122       0.87962774      -1.15959922       0.19790567
O        9.81191533       6.88613628       6.97416413      -0.50889457       2.04889113      -1.72808344
O        8.89069662       8.91810621       0.17647743      -1.38660571       0.04724513       1.88700622
O        0.72364990       7.93349174       8.64218565      -0.19782132      -2.23522189       2.62941903
O        3.34653709       2.88719420       6.58201006      -3.49383433       1.53357890      -1.19001672
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2722.9992835 stress="0.018046988212549506 -0.011569111088854056 0.0061133382754701105 -0.011569111088854056 0.05013105865937249 -0.00789697654162649 0.0061133382754701105 -0.00789697654162649 0.02947888735663668" free_energy=-2722.9992835 pbc="T T T" config_type=quench 
Hf       0.31943021       1.41127709       8.20830689       1.01195746       3.19418786      -5.33854673
Hf       5.03389170       6.74956426       2.94255754      -0.37934372       2.97285943      -0.12865556
Hf       7.30584368       9.31063016       2.74185844       2.29202074       0.16091802      -0.25198165
Hf       7.83245925       6.75435987       0.21977082      -1.41379146       0.21881882      -0.14494872
Hf       3.57972875       4.80229762       0.49623331      -3.75096655       0.55043750      -7.41807626
Hf       3.13798862       4.01951541       8.36578392      -1.17662953      -2.35945107       0.76819985
Hf       0.80445072       3.05866431       0.16577780       4.26491462      -3.07433372      -2.32034313
Hf       1.37826227       9.04543100       7.57505138       2.72456153      -0.64332351       1.87715092
Hf       9.08082648      10.50762671      10.25847517      -1.73673555      -3.20628663      -1.73562706
Hf       1.47604462       4.91143461       2.83395004      -3.07636823       1.03172492       2.96037425
Hf       5.19540114       9.50798415       0.42517856      -4.59760623       0.38058588       3.28406634
Hf       1.83479077       2.77878230       5.38401940      -2.88527446      -0.58454899       3.63706489
Hf      10.32139743       8.08390079       1.50400447       0.01801325       2.37959212      -0.25703492
Hf       7.73536622       7.90218678       6.97537561       1.47726635       2.02390904      -1.51251487
Hf       4.50052072       0.69339082       2.64537543       2.18474135      -0.39214338      -2.97145769
Hf       6.73486874       3.81158074       1.75751277       0.55850280      -1.08402031      -0.49470049
Hf       9.93290913       2.41033195       3.52240706       0.34990320      -0.79507494       0.74850227
Hf       4.97555702       6.64475204       8.68853501       2.55780607       2.50383655      -1.71272163
Hf       1.34125333      10.63232515       4.69059937       0.87023608       4.09558209      -0.44098963
Hf       2.90459415       6.04842948       5.70690623       0.06424624       0.84336944       0.22348056
Hf       2.25506053       8.16837983       1.75701649       0.59645509       0.15270189      -1.21670697
Hf       0.27313405       6.52993350       9.89913378       3.76858726      -1.99349820      -2.21985380
Hf      10.79132033       5.10347127       6.29466188       0.67206961      -2.82313653       0.38322436
Hf       6.03557412      10.02518511       8.70113757       1.20869986       1.50739015      -0.29850995
Hf      10.69944200       8.08281782       4.75250319      -1.00437963       0.08042927       1.70120693
Hf       8.77691751       2.09499171      11.06955890      -1.30191962       2.39008415       0.58067323
Hf       7.34494991       0.41125323       5.11142894       0.44063590      -0.87627310      -0.26166137
Hf       1.58923792      10.53724256      10.37974955       0.95469707      -3.44365189       3.73718218
Hf       7.18382344       4.67754174       5.33896305      -0.33499170       0.12161185       3.60213931
Hf       4.87800636       9.28720156       5.46432094      -0.23027301      -0.05525703      -2.87540551
Hf       5.25512336       1.78596712      10.47895498      -0.80351319       2.97854495       5.13690009
Hf       5.18602340       1.96343223       7.26017120       0.48674228       1.06934847       0.58161378
O        1.21115403       0.89442436       6.24940982       0.00924835      -0.68981306       0.81936481
O        0.00718126       0.97738967       3.71004931       1.08398154      -0.91462446       0.35363995
O        3.65238729       2.89105813      10.62003993       0.19483340       2.54757228       0.75178318
O        1.60118436       1.06651659       0.06842563      -2.11337628       3.58754783       0.90798372
O        2.42015988       7.28864944       7.35269398      -0.59325363       1.72157510      -0.50793953
O        6.63814336       7.91831482       1.39667576      -1.40957240      -1.23129411      -1.46814808
O        7.94038965       0.72301300       9.31480298       2.85010855       1.26531843       1.94565056
O        2.87551967       9.82747523       5.71802772      -0.06503199      -1.13007023       0.53271428
O        6.12372603       5.22613840       3.66515213       1.08692357      -1.42341775       0.97277006
O        5.19391020       2.31078808       1.87602973       2.03862474       3.09819007       0.73212301
O        5.99999348      10.58713085       2.03766036      -0.65074203      -1.91607779      -0.20119454
O        0.49791730       6.66922240       1.91351262      -0.86964993      -0.73131651       2.18669637
O        5.17010584       5.13771291       1.18843864       4.69226378       1.68783872       2.95455060
O        2.24532768       3.95578754       1.43551597      -0.77067094      -1.76029682       2.51131810
O        8.44837325       2.60956121       1.99053215      -0.88770914       0.69882316       0.51696892
O        2.96317463       0.70423985       3.60538537      -5.96025680       0.10497931       2.44611027
O        6.81198213       6.51496763       9.66351560      -1.16933742       0.13936851      -0.13800238
O        4.93240392       0.80879038       9.02583568      -0.50880481      -3.70764990      -3.25117705
O        4.06149924       7.54276042       4.45171962      -0.40008007      -0.22320053       5.16143831
O        9.28217869       8.58249854       3.44498344       0.50174191      -1.65628806      -1.81054907
O        0.83784009       6.44750390       5.11604051      -0.95179176       0.30217643      -0.70140599
O       10.23522374       3.10272921      10.34887678      -1.01634691      -1.00065206      -1.94923323
O        2.30282919       6.81199668       0.35625587       0.99060027      -1.04834833      -0.73157218
O        7.11721642       3.10419839      10.94487800      -2.67271060       0.22720396       0.75428662
O       11.04038678       3.29794826       1.76824395      -1.40784122       0.87564235       2.51415880
O        6.08764368       8.39345043       3.79291033      -1.08159049      -1.59985256       1.74897154
O        7.92486863      11.03239590       3.31012118       0.34951848       1.41762862       2.72347836
O        5.42411197       8.47689936       7.16895876       0.78356047      -0.70388743       1.61900370
O        9.08163599       4.42508421       5.42420727      -0.65729725       1.04775306      -1.09380193
O        5.06713578       0.10194185       4.57521647       3.31014285      -0.61831591       1.04234913
O       10.92460912       5.65728285       8.06083119      -0.61970803       2.27331619       3.95513004
O        2.48429940      10.33069665       8.73378119      -0.49400623      -1.10093519      -3.52907476
O        4.26433206       0.39289260       0.56578035       1.92374228       0.27401763      -1.12124949
O        1.51155594       4.55827670      10.10521718      -0.20374280       1.92112170      -0.45036180
O        4.38014182       5.47052109       6.92898748      -0.55603816       0.52261108       1.81726381
O        6.15638576       0.19332257       7.10133652       0.47634049      -0.58486657      -1.67164855
O       11.05098045       9.60760345       6.07161782       2.17034546      -1.05434279      -0.79112928
O        4.15451163       8.47013396       2.16022796       1.21165684      -1.65127969      -0.50716868
O        0.27755279       3.68374945       4.24669242       1.54307611       1.32353826      -0.06496045
O        7.90921176       5.39544079       1.68608803      -0.10338286       0.80719840      -1.66401571
O        1.73365954       4.54257185       6.78975191       1.90599273       0.90656972       0.01005936
O        7.21926279       6.03853380       6.88664600      -1.10052433      -0.42144274      -1.57877569
O        7.19422163       9.45462703       5.61855405       1.41494443       0.25239217       0.59606607
O        0.02003818       3.01183522       6.76567853      -0.54667719      -0.74485899       0.72503850
O        7.92042423       9.20542851       8.47892346      -0.71293143      -0.49956160       0.39537794
O        8.82979324       1.71118229       5.10784225      -1.32986313      -0.39937461      -0.70617078
O       10.91384073      10.79141708       9.17891473      -1.36318568       0.80922714       0.37167351
O        2.99766997       9.64357506       0.65559637      -2.28656687      -0.68737002      -2.03365945
O        5.13288997       3.29832702       8.70219777      -0.49480053      -0.60172127      -0.94432194
O        9.84577555       6.60064526      11.05759746       0.22509579       0.03496703      -0.06419374
O        2.82049777       4.28943588       4.66590375       0.41838172       0.68118580      -2.99060197
O        4.01080500       5.43721147       9.67932375      -0.99363592      -0.16694854       0.07984945
O        1.82856874       2.22626851       8.81239452       0.06540729       0.90724531      -0.07802814
O        9.41544105       0.46322370       0.69272204       0.42684654      -1.30870070      -0.79674012
O        2.85691845       6.29648049       3.05137664       0.62429182      -1.09818492      -1.93945161
O        6.66924605      10.42236405      10.72296890       0.19703293      -0.66933097      -2.21664853
O        0.78870866       9.13557814       3.47533328       0.88413464      -1.27837887      -0.62706725
O        4.81047110       8.61422724       9.68676137       1.06824245      -0.55441145      -0.44680009
O        0.38887217       9.26295891       0.49321010      -1.07492989      -1.19102698       3.09748107
O        6.49036909       3.11701354       6.28791381      -0.07684211      -0.33605570      -1.54569031
O        9.63843023       7.42577439       6.41355782      -0.98504045      -0.02125390      -1.26899376
O        8.72711709       8.72939444       0.36707725       0.38210199       0.11293054       0.52160087
O        0.78391371       8.42032553       9.49367339      -0.44721948      -2.05898540      -3.18149488
O        3.43273299       2.62180833       6.73658261      -0.06428657      -0.08873549      -0.31567296
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.03144618 stress="0.030674599636499704 0.013117143095938004 -0.007100318767802108 0.013117143095938004 0.01949199234002454 0.004984204379422686 -0.007100318767802108 0.004984204379422686 0.03729058388716691" free_energy=-2715.03144618 pbc="T T T" config_type=quench 
Hf      10.44324983       1.50657383       7.91349177       2.64767849       0.51710495      -0.42200496
Hf       4.74786752       6.83328543       2.97497701       0.43660209       0.20992698      -1.43502834
Hf       7.68408974       9.37712699       2.50117907       2.04054281      -2.15158907      -0.37558268
Hf       7.61245396       6.58981689      10.86882570       3.23249074       5.69023914       1.71037673
Hf       2.89656462       5.18288056       0.30475579       0.24325685       0.90183682      -3.18294430
Hf       3.11642296       3.81097505       8.68705062      -5.31108831       1.21045649       0.10345073
Hf       0.66882571       2.58453215      10.85777573       2.18012420       1.61338990       0.03831422
Hf       1.87685834       9.57816598       7.17656921      -1.01088547      -2.54715677       3.16110453
Hf       9.11791839      10.23179378       9.80933864       2.13513506       0.14593764       0.78927987
Hf       1.20583892       5.06079879       2.96442988       0.95792556      -1.50717922       2.14093895
Hf       5.01462837       9.47534187       0.61172840      -1.23851415      -0.03499191       0.48479327
Hf       1.86678183       2.64320338       5.52655909      -0.05427720       1.23758679       1.76605880
Hf      10.28160565       7.67807886       1.01772927      -1.58885893      -0.50116310       0.49630595
Hf       8.40319327       8.02159944       6.87735300       3.76144989       3.89333134       1.64674811
Hf       4.91737606       0.71503246       2.88703336      -1.05286648       4.27574258      -1.05531022
Hf       6.36850203       4.13620754       2.29904990       0.47101837      -2.56807251      -1.25896266
Hf      10.05917439       2.33288701       4.08439046      -1.94032094       1.07818732      -1.55235084
Hf       5.33066716       6.70782202       8.26682707      -1.26340048       1.09374933       3.40896809
Hf       1.45306665      10.80575216       4.42836367       3.17218865      -0.57122301       3.64788626
Hf       3.01466860       5.89823657       6.16073963      -1.06432270      -0.49365307      -1.49264201
Hf       2.11169711       8.21036054       1.73750880      -0.73359442       3.42633275      -1.19312627
Hf       0.38661737       6.69432843       9.21417070       1.39924343      -8.50097864       1.99283735
Hf      10.28077581       5.12076648       6.33945954       4.74485915      -0.57099174      -3.20763018
Hf       6.43073718      10.42016778       8.58206146       0.93130281      -0.91020941       2.28189095
Hf       0.04517709       7.73206155       4.40557252      -2.73105850       3.69160073       0.13707378
Hf       8.76864118       1.83639790       0.85344298       1.02942852       9.16405930       1.76470027
Hf       7.68074330       0.10857374       5.26815410       4.69756997      -1.32046698       0.40111615
Hf       1.41280891      10.23183610      10.28016513       0.83034221       1.30576550       0.23349971
Hf       6.95295101       5.00746955       5.82080274      -2.63761837      -0.62800649      -0.39961910
Hf       5.08957349       9.12677975       5.45315901      -0.92235205       0.58967207       0.67806095
Hf       4.99053289       2.14456799      10.63077012       1.66079536      -0.07799634       3.64236520
Hf       5.24276528       1.89684487       7.45721519      -1.20190501       4.80360342      -1.96915796
O        1.01147203       0.85280452       6.75847283       0.07732868      -1.26229205      -2.11185235
O        0.14776405       0.78225571       3.91793189      -3.05400889       2.24721960      -1.03785743
O        3.29853917       3.13489833      10.62311679       0.21232772       0.08947269       1.40620818
O        1.58380518       0.83018421      11.04122761      -0.81815918       0.60790676       0.06110204
O        2.77662080       7.44773314       7.34356726       0.12177287       3.86106599       0.79414164
O        6.15318605       7.99416475       1.96385819       3.85052663      -2.19627082      -2.50973555
O        8.53367356       0.55704327       8.40454915      -1.46595918      -2.05069369       1.82182743
O        3.10083407      10.14411604       5.92209247       3.17697580      -0.18149633      -3.15485950
O        5.82472009       5.46639658       3.81828549       3.04232151      -1.26998288       2.58919396
O        5.29231046       2.65661134       3.28926628       0.52553677      -2.08522547      -1.84140322
O        6.13916486      10.47060144       1.98232456       0.83938372       1.33924894       0.34537909
O        0.06745218       6.60565636       2.40696086       2.41690199      -1.35193080       2.47628374
O        4.65117602       4.94680143       1.44884584      -0.55667337       0.70345595       0.74892305
O        1.57184197       4.13475303       1.28719422      -0.33098624       0.06096536       1.79395013
O        8.29408627       2.84265656       2.83640666       0.69431312      -0.16561332       1.29273072
O        2.76463204       1.41564774       4.33969793      -0.39545407      -2.88880958      -1.61982964
O        6.63378127       5.98192154       9.52000168      -2.92492403      -1.50256299      -4.95596757
O        5.17636397       0.79917071       9.13525213       0.59626641      -1.81328127      -0.14909116
O        4.11480094       7.40878541       5.35768722       2.65083687       2.83036788      -4.41352543
O        9.46604287       8.24012268       2.85962010      -0.09965041       0.38979256       0.99354135
O        0.99027014       6.33123896       5.12160231       0.93440085      -1.98992730      -0.27840000
O       10.03867981       2.38742985      10.17408600      -1.96193004      -0.32921461      -0.92634176
O        1.60132265       7.20828069       0.07678183      -0.46712451      -1.82244469      -0.62774335
O        6.87831190       2.74678768       0.57432471      -2.63723728      -0.93495856      -0.61177035
O       10.61358776       2.42655685       1.60466664      -0.79098994      -0.38998435       0.11001980
O        6.69709106       8.90305359       4.23418872      -0.66160399       0.17127397       2.71057761
O        8.36967983      11.08484933       3.36840932      -1.06139687       0.05447835       2.17805428
O        6.07886551       8.75811137       7.47445674      -1.45461583       1.24376788      -1.95267620
O        8.85114076       4.66078303       5.12347813      -3.57652977      -0.40148253       0.87760814
O        5.41530570       0.05971733       4.56671676       1.16150957      -2.03021819       1.81650341
O       10.35100540       5.35412264       8.10996106      -0.77811643       2.13181578       3.59501512
O        2.68392074      10.46996988       8.69758165      -1.02362284      -0.93188312       1.83276994
O        4.56376630       0.57483453       0.78750340      -0.25273053       0.30513258      -0.37052134
O        1.42381500       4.75620417       9.96419865      -0.00102970       0.31561361       1.35830966
O        4.97341185       5.53666515       6.75201588      -0.57472409      -1.00612089       0.20766852
O        6.36686369       0.36954575       6.85909034      -0.20693572      -0.37594831      -0.33614267
O        0.43716743       9.01093323       5.90182715       0.86120988       1.69023546      -2.24782820
O        4.29867800       8.65611687       2.40805161      -5.99624185       1.65830325       0.72920761
O        0.33168932       3.75175700       4.14777211      -1.50289007      -1.00471725      -2.82331203
O        7.06281798       5.45000763       0.98972832      -0.41647603      -2.56808659       3.86423395
O        2.02232916       5.26975535       7.59721362      -0.86144131      -2.34041511       0.45257826
O        7.07274232       6.72245090       7.07732934      -0.69180060      -4.86100413      -2.02165290
O        8.89425598       9.76148623       6.13408034      -3.67322832       1.48685891      -1.54853856
O        0.07961311       3.36757160       6.32762050      -1.06045445      -1.37628903       1.26615828
O        8.86654071       8.46423638       8.75223567      -0.57272373      -0.05453260      -1.17526440
O        9.46601444       1.30906922       6.11848479      -2.46136134       0.72088153      -3.44970284
O       10.88263585       0.02290122       9.14143940       0.78649860      -1.88248079       0.66611449
O        2.78574652       9.68191289       0.67531421       2.16451205      -0.47107033      -1.40076415
O        5.21561704       3.24329968       9.04828294      -0.39547814      -0.52198281      -2.98990486
O        9.46788881       6.04617490      10.95896961       2.82686519       1.46840151      -0.69613403
O        2.52179917       4.40523708       4.72162320       1.16110779       0.54170016      -0.75921457
O        3.70494247       5.58891709       9.49070372       2.30587967       0.79437635       0.44153320
O        1.35119289       2.55991940       8.69748590      -0.39178395      -0.14378879       1.40733966
O        9.19746529       0.22179814       0.52389271       0.94342051      -7.38437142      -1.85680936
O        2.76158428       6.52199050       2.46938461       0.90596427      -2.51411057       0.56825838
O        7.31205615      10.07386780      10.35420011      -4.08495658       1.67924642      -1.67648649
O        1.51797246       9.10519132       3.44993701      -1.04623476      -0.98750013      -0.27437905
O        5.27642178       8.39721372      10.09656930      -0.11838694       0.35310666      -0.25613527
O        0.22009182       9.25659226       0.79472687       1.47810077       0.44204294      -1.04859582
O        6.37101685       3.35308568       6.61724170       1.06899522      -0.29737677      -0.73993208
O        9.89762351       7.14016673       5.96577573      -1.28426918      -0.42678971      -0.64651775
O        8.70779023       8.54399444       0.40632332      -2.25506427       0.18410582       0.27702031
O        0.50994061       8.37411812       8.74793411       0.96340018       4.78024457      -0.64332461
O        3.40864217       2.77890570       6.80973099       2.31994661      -0.80106847       1.48855221
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2718.21437526 stress="0.06013346074285695 0.0015521765002152253 -0.0040669767835873295 0.0015521765002152253 0.06088015951156239 0.0024772344624640775 -0.0040669767835873295 0.0024772344624640775 0.04976646001124822" free_energy=-2718.21437526 pbc="T T T" config_type=quench 
Hf      10.64824826       1.24281286       8.24434038      -2.42786514       2.82551624      -2.31221544
Hf       5.20529261       6.73670956       2.57872498      -0.15612358      -2.15289336      -2.08549086
Hf       8.08968030      10.47017359       2.34270661       0.30869403      -1.89263887       0.11926489
Hf       7.68200355       7.10029509      10.70660127      -1.80587183      -3.19357307       1.91914128
Hf       2.88021920       5.25008871       0.56318988       0.32448325       0.36947591      -4.43985976
Hf       2.45351238       3.63183429       8.43270039       1.09310707       3.23511376       1.12278026
Hf       0.90127006       2.77452828       0.29564318      -0.19716378       0.06953427      -2.10158854
Hf       2.26250103       9.33583216       7.18942135      -1.29038573      -2.39542774      -2.52560119
Hf       9.29872515       9.92060214      10.37430726      -0.27479816       1.21533830       0.14618408
Hf       1.37365392       5.26401205       3.48152742       0.53168325      -2.64243448       1.58575564
Hf       5.14768580       9.81594687       0.18545865      -0.57650607      -1.41176885       0.08486107
Hf       1.44531391       2.33592066       5.45096430       1.96671462       5.05618006      -2.29268866
Hf      10.19996655       7.17737383       1.23879777      -1.52489233       1.26029173      -3.28761039
Hf       8.70628162       7.30210915       7.29174751      -1.45730184       2.86385417       0.18806019
Hf       4.56526225       0.67122535       2.78302632      -0.76907705       0.65174648       3.66958180
Hf       6.43382192       3.76987094       2.09075024       0.55722790      -0.23891338       0.16157977
Hf       9.59338310       2.27391010       4.56308264      -1.85822237      -1.75412828      -0.17939147
Hf       4.88113476       6.86429449       8.65198226       0.30168337      -0.85052816       1.42870517
Hf       1.47641971      10.72887314       4.77565654       2.02908013      -1.21604860      -1.64918765
Hf       3.26893564       6.42319982       5.97560610      -1.89872894      -4.10290503       2.14589371
Hf       2.31773520       8.49919944       1.76379233      -3.04893254      -0.18836723       1.78350546
Hf       0.56329873       6.58929295       9.37352065       2.77177496      -1.60750558       0.34221051
Hf      10.46661000       5.02196602       6.05517589       0.19146912      -2.03180319      -0.25113794
Hf       6.88564922      10.29911234       8.46172078      -2.84896692      -0.40817105       2.79070494
Hf      10.60570774       7.92527349       4.28055141       1.78603247       4.96171934       1.82876884
Hf       8.90325841       2.38933999       0.42529008      -6.88008857      -1.87749763      -3.82206834
Hf       7.61423891      10.72916971       5.78724398       0.40649650       1.47400497      -3.25998615
Hf       1.43193540      10.21518412      10.15343037       0.58847146      -1.10451973       1.52561159
Hf       6.64106105       5.07217154       5.73650398       0.05399668      -0.16359715      -2.80236178
Hf       5.20952675       9.02497175       4.77083271      -2.90715514       3.91116732       3.54539523
Hf       4.78371751       1.91719960      10.46387514       2.27738501       2.34450674      -0.23888456
Hf       5.02530702       1.88285500       7.09971995      -2.28438579       0.84755000      -0.11287704
O        0.88897352       0.93982337       6.39298894      -1.37382574      -5.26155468       6.26690813
O        0.28566719       1.06092713       4.29962580      -3.38558923       3.69696278      -2.28308676
O        3.09128327       3.29326294      10.99347372      -0.28718964      -0.73768386       0.36584894
O        1.20782014       0.74583080      11.07504528       0.13025898       1.92793596       0.23252613
O        3.47817099       7.82695976       7.38877078       0.58093023      -0.80105277      -1.90095068
O        6.05391775       7.64740725       1.09561062       0.17070171       1.80428931      -0.72250531
O        8.53786482       0.14531643       8.92168113       0.65960197      -0.06829027       0.84872743
O        3.46464141      10.23544967       5.61161537      -2.60786668      -3.11157037       1.36157657
O        6.41995879       5.27607645       3.51666454      -0.81895408       0.26951955      -0.10669320
O        5.08337412       2.53193433       2.76368302       0.80873033       0.38914698      -1.12426921
O        6.11366474      10.56349321       1.80971450       0.05020951       0.75622548       2.06555600
O        0.42730996       7.21370743       2.77443331       0.41204300      -3.13661873      -1.09607498
O        5.08428548       5.34406612       1.13889712      -1.51752578      -1.40320055       1.52532948
O        1.45583617       4.07341858       1.78894568       0.68723448       1.43952710      -0.03602002
O        8.08609039       2.90125571       2.72543250      -0.83320932       0.67310702      -1.14775071
O        2.81648766       0.84718363       3.85940605       0.46679944       1.07450141      -1.17948485
O        6.41597835       5.92976401       9.47397433       1.07648390       2.40476829       1.68034116
O        5.29732067       0.65837344       9.00771608      -0.26585413       0.34672713       0.94831937
O        4.73178157       6.82615938       4.65728220       0.06170345       2.19651050       0.03659826
O        9.38456917       8.84470036       2.78466410       0.99842046      -0.68038294       2.21678441
O        1.03992284       6.43382581       5.21322773      -1.57384233      -0.13318601      -1.19234477
O        9.90009246       2.49401470       9.87910660       1.22659895      -0.90405737      -0.08418241
O        1.38517206       7.20349707       0.16039005       0.74244389      -1.16721337       0.94309500
O        6.74302634       2.94653632      10.90177355      -1.49743381      -1.06990939       2.79459367
O       10.31410265       2.54253955       1.40227289       7.19542864       1.22487501       3.00861857
O        6.88935809       9.39910685       4.10578973       2.76431405       0.08381770      -1.00341889
O        8.62314348       0.60980937       3.72209228      -0.55368951      -1.10217792       0.29059054
O        6.02924302       9.30979311       6.61012097       0.16058593       0.11536497      -0.90410636
O        8.48097788       4.37270531       5.26968826       1.07406873      -0.94930585       1.90451081
O        5.36466899       0.28228832       4.67459995       1.27349503      -0.65118415      -1.58948576
O       10.00244984       5.94605256       7.75092335       0.11078743       0.20728678      -0.01542521
O        2.80217057      10.18100890       8.67651771      -0.80597712       2.58756444       3.66755554
O        4.09014531       0.63294185       0.66996222       1.17446806      -0.70866719      -0.04417847
O        1.18892047       4.84585536      10.19203166       1.49412130      -3.00015556       0.47256143
O        4.53587920       5.42765500       6.99842555       0.03122178       2.08785706       0.28023186
O        6.57366985       0.67831687       7.09013383       1.24587784      -0.34335999      -1.12975408
O        0.59625303       9.18893882       5.80549964      -0.88834463      -0.31094489      -0.80651756
O        3.82981852       8.99146997       2.88395473       2.40058382      -0.62700908       0.15565126
O       10.98565201       3.84751726       4.19905682       1.04910329       1.36518894       0.60422499
O        8.67812572       5.88463047       1.35232607      -0.05857748       1.87104465      -1.04218451
O        1.94213369       5.18395287       7.44460930      -1.14375802       0.77051283      -0.98867461
O        6.94101690       6.47208188       7.11079780       2.18671697       1.05187479      -0.76603858
O        8.52898124       9.57053420       7.07358082      -0.23342327      -2.04266782      -1.28278286
O       10.75003450       3.07276881       6.79743244       0.07794480       1.83808450      -2.89238416
O        8.55545648       8.29663630       9.35763430      -0.68628598      -1.20017328      -3.64929671
O        9.06719993       1.14268130       6.21766845       0.24447935       0.26670624      -0.95429919
O       10.92911961      10.57263060       9.01428599       0.72234744      -0.24925783       0.41912988
O        3.02235903       9.40547072       0.20575540      -0.62000926      -0.20516761       0.13732528
O        4.20949677       2.88093330       8.80001644       2.15688581      -0.49351134      -1.34646947
O       10.18158927       6.16483171      10.42589442      -3.15757600       2.42283884       1.58579918
O        2.49635725       4.37589958       4.85367540      -0.25509001       1.17285809      -1.89550757
O        3.47244824       6.02704442       9.73027357       0.72950369       0.17649421       1.07406226
O        1.06806974       2.48677634       8.68593155      -1.67006772      -3.17714905       1.83408879
O        8.87285060       0.34647437       0.60341463      -0.09692592      -0.29944681       1.70732694
O        2.96732447       6.53506234       2.20815680       0.43743821      -0.60478601       1.06422152
O        6.82064756      10.21458810      10.66227434       3.16442921       0.72666753      -2.51757869
O        1.17630092       9.51798536       3.38101665       0.09311807      -2.34857170      -3.58985802
O        5.31475638       8.89354122       9.39116851      -0.04871209      -2.35453492      -0.44375094
O       10.93597965       9.03862939       0.26275986       1.04983791       1.80590190      -1.53725111
O        5.70076640       3.54196084       6.15356481       0.22911267      -3.37582963       0.90660471
O        9.37689729       6.69952491       5.22347252       0.15770776       1.49337200       1.84876321
O        8.58171535       8.55231920       0.55625376      -0.09055920      -0.00081853       1.55360399
O        0.91668534       7.96797330       7.98878011       0.10447250       0.73376968       1.80689728
O        3.00532829       2.03430537       6.64215713       2.08824233       1.68485988       0.63729836
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.97949467 stress="0.034678871610457594 0.009157683266326688 -0.009388806218186455 0.009157683266326688 0.046135763024111154 -0.0017304882770138098 -0.009388806218186455 -0.0017304882770138098 0.043122879926622386" free_energy=-2715.97949467 pbc="T T T" config_type=quench 
Hf      10.19436587       1.42321110       8.10880190       1.07166425      -3.10025903      -0.76410000
Hf       5.08306933       6.78617544       3.03377132       0.67134780       1.14428372      -3.17951698
Hf       7.91506302      10.18589916       2.51927579       0.31526099      -0.51619796       0.75796837
Hf       6.94173977       7.73200591      10.76616287       0.77504734       0.02722058       0.04385041
Hf       3.13040994       5.15540243       0.29214235       0.41380826       0.56590595       0.30276686
Hf       2.89879120       3.36448430       8.37227474       0.60754392       0.79350669       1.14500662
Hf       1.21193776       2.59618025      10.92153082      -1.78615715       0.84095903       2.50359765
Hf       1.88958030       8.99221816       7.90148979      -1.38759961       1.39726894      -3.32751007
Hf       9.18476521      10.31089206      10.45801577       0.09094556      -1.36329011       0.96139004
Hf       1.72871008       4.88256795       3.13935683      -3.76398934       1.81395826       3.58925542
Hf       4.91052080      10.14354423       0.36235338       2.11617960      -4.65968767      -2.14936540
Hf       1.58037966       2.68228940       5.65493220      -1.90684712      -0.15140517      -1.56717188
Hf      10.53278150       7.60542864       0.98707465      -3.20074629      -0.97279180       1.75710465
Hf       8.68134498       7.35536731       7.73811386      -0.22889799       0.31422787      -1.03629393
Hf       4.60959240       0.83160296       2.76622162      -0.85781575       4.42719490       1.33297241
Hf       6.56372063       4.20849866       1.59609962       0.05829909      -0.56541366       1.80950000
Hf       9.65539988       2.03053497       4.64230933      -3.15337731      -1.92712217       0.28841805
Hf       4.79994185       6.88317850       8.45571190       2.46225597       0.65502576      -2.08473847
Hf       1.57148353      11.07757721       4.45438750       0.56097302      -0.15863819       2.10090840
Hf       3.05423424       5.96507840       5.70565631       3.94916945      -1.77698365       2.54264374
Hf       2.26194878       7.98529561       2.12882726      -0.51286646      -0.48501466       3.25443414
Hf       0.62038183       6.26857895       9.59946406      -1.00764560       0.07269489       0.96431605
Hf      10.36880999       4.94110112       6.52876778      -1.56113656       4.28003829      -6.42619457
Hf       6.75961034      10.08910147       8.29120657      -4.59326576      -3.30381555       3.76617793
Hf      10.82029018       8.38933558       4.87223785      -4.01140659      -1.07895394      -3.59966684
Hf       8.71886763       2.47590488       0.21246127       1.45078001      -1.94157427       2.20847416
Hf       7.75384226      10.31957482       5.43906929      -0.81939950       3.57977413      -3.69100073
Hf       1.48928352      10.56834936      10.81152201       0.06975910      -0.37548717       0.61226953
Hf       6.96052158       4.95656627       5.41819328      -3.14055907      -4.48611368       1.70245276
Hf       4.47318776       9.02950967       5.25915356       1.00423696       3.78389455       0.28788436
Hf       5.14958694       1.92456680       9.95161353       3.32693601      -1.93488283       0.00173912
Hf       5.08731302       1.80480837       6.46519008       3.61587434      -0.75893814      -3.76789704
O        0.78825304       0.80851192       6.25943923       2.03108478       1.34551203      -0.41821575
O        0.61130365       1.85232634       4.09937410      -3.08015668       1.29613790       0.45856581
O        3.62335969       2.91269754      10.43305913      -3.33296538       2.53731007      -1.35217754
O        1.47338351       1.05268867       0.92353583       0.44829058      -1.95736436      -2.19128046
O        3.08925428       7.58334871       7.16012871      -0.27450433      -0.48775702       0.96442452
O        5.75048696       8.40057926       1.14620168      -1.21723314      -0.84668545       1.33444199
O        8.52088007      10.74708893       8.58808600       4.60872688       2.00836242      -0.23061776
O        2.69705812      10.00072808       5.77917013       1.25417797      -0.59777598       0.20949900
O        6.54793258       5.19669371       3.56173555      -1.01851359       1.84497600      -2.75478394
O        5.04879648       2.67333362       2.27700518       1.93227841      -0.26666515       0.07511045
O        6.00969435      10.85880672       1.93892888       0.38457321      -1.09560038      -1.43544870
O        0.48830397       7.08544818       2.57842320      -0.98457685       0.00570203      -2.08547423
O        4.91582725       5.21180776       1.15478813      -0.79225327      -0.48463342       0.02265742
O        1.64358027       4.03140987       1.46920957       1.65750090      -1.11005516      -3.56740204
O        8.44815965       3.27738270       1.99140630      -2.60842685       1.28691892      -0.82864912
O        2.72438674       1.29331717       3.51774207       1.57911179      -2.33987174       0.96564440
O        6.62436131       6.55203377       9.17450654       0.82612419       0.51349654      -2.13761170
O        5.35558792       0.26687904       8.86928268      -0.71333071       0.82646831       2.92291667
O        4.83974840       7.04263496       4.90234610      -0.04029238      -1.12083933      -0.74526169
O        9.27879071       9.40751692       3.72321990       0.92710338       0.28034538       1.47985240
O        2.02717665       6.74478775       4.45298853      -1.43612435       1.66341124      -1.78224861
O        9.11977054       2.26827077       9.34345139       0.33463094       1.16649509      -2.08296325
O        1.79896444       6.90743870       0.14892411       0.69628508      -1.08811291       0.91718900
O        6.78365173       2.51199445      10.85402210      -2.01996233       1.57012418       0.29039315
O       10.57642255       2.82577366       0.55121600       1.82876388       0.51457736      -1.66555060
O        6.74803344       9.12315896       4.16495225      -0.29115213       0.27410440      -1.10094687
O        8.20512085       0.71970345       3.74459907       0.78841575       0.38769066      -0.16521922
O        5.46578167       8.87692323       7.02442751       0.42243132      -0.77123598      -0.69934049
O        8.19983484       3.40434106       5.31226244       2.02004619       0.17058977      -0.41117184
O        5.09507276      10.98267000       4.58100253      -0.96867662       1.18948840       0.47789174
O       10.35262263       6.26594405       7.97619976       1.99458163      -0.51884145       0.83465291
O        2.67182802      10.32850982       9.06945684      -1.79623480      -0.22399910       1.88676459
O        4.10022126       0.71734190       0.55258332       0.25282701       0.54410188      -0.38395615
O        1.64049075       4.54263516       9.88984623       0.40170448      -0.67097017      -1.03020170
O        4.93651643       5.42343531       6.76553680       0.07352383       1.76701786       1.39281232
O        6.56439407       0.10361007       6.88590936       0.43424333       3.98535144      -4.94166351
O        0.11487807       8.94729399       6.53979998       2.38917132       0.71271510       4.80677776
O        3.84990712       8.65136036       3.23897735       0.47587594      -1.88890442      -0.27814030
O        0.27028967       4.55602912       4.60926284       0.39164120      -1.69829501       1.12239926
O        7.04698884       6.10771817       0.69396718       1.39750960      -1.75012288       1.24307032
O        1.87884490       4.87655485       6.83658777      -1.28523168      -3.40942960       2.75759024
O        8.24759673       5.62690003       6.82356491       0.50776770      -0.20031555      -0.03392958
O        8.37799149       8.91294672       6.33430104       1.34581821      -4.73600779       5.10192522
O       10.69733871       3.09922506       6.58670848       0.34420722      -3.66891595       1.60980026
O        8.91637591       7.94866765       9.52520327      -1.21992724       1.87130758       0.82481273
O        9.45765713       0.42413880       5.88785261      -0.23887548       2.94555672       0.69796389
O       10.90296782       0.40157002       9.83031906       0.19878330      -1.30437843      -0.74656722
O        2.78827956       9.45724782       1.05457026       0.71504142       2.29773857      -3.03366020
O        5.25211281       2.77960991       8.04804581      -1.23898525       1.38966956       3.83931574
O       10.26052882       6.14850195      10.81818344       1.11215992       0.10026452       0.02381497
O        3.00310303       4.28612465       4.39310959       0.11558146      -1.09210065       1.62368651
O        4.06064641       5.60648676       9.63260563      -1.79160184      -0.61555376       0.52632658
O        1.42827551       2.08454554       8.86245086       0.23323221       1.99759661      -0.30675400
O        8.78359472       0.54989022       0.73357713      -0.03880904      -0.45225219       0.04925510
O        3.11598377       6.04026721       2.27139372       1.23236496       2.92171165      -0.12458024
O        7.24123521       9.96929050      10.39591791      -1.86567696      -0.57104851       1.30601525
O        1.06341263       9.26816716       3.85167875       2.30798359       1.67710256      -3.43428380
O        5.26402615       8.64686975       9.62504316      -0.48292200      -0.47986136       0.96303866
O       11.10040456       9.29249446       0.45120451       1.92455780       2.81651183      -1.40409853
O        5.44292744       3.37596590       5.33203670       1.34802582      -1.72363017       1.56397689
O        9.98053307       6.71944257       4.91619002      -0.37408225      -2.69823047       2.71786175
O        8.76485033       8.90128818       1.21350613       0.20895317      -1.51856095      -1.90869631
O        0.79499056       8.18153497       9.32795558       1.18249235       0.87345359      -1.66522022
O        3.24782883       1.91125171       6.85794573      -3.84544918       2.46682121      -0.40400672
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.03705098 stress="0.039430779147467135 -0.005663715905097296 0.002835512977172011 -0.005663715905097296 0.04420996397053406 -0.01997239255308949 0.002835512977172011 -0.01997239255308949 0.015765952930574683" free_energy=-2708.03705098 pbc="T T T" config_type=quench 
Hf      10.02609058       0.37241346       8.91741656       0.21719411       0.39057261      -3.70776581
Hf       5.25038428       8.08393756       2.43628859      -3.28913930      -3.76373912      -2.63602232
Hf       8.21928544       9.76408625       3.32117326       5.05470641       0.94543693      -2.81878204
Hf       6.03971196       8.13153983      10.10754141      -2.25984044       0.17470115      -0.42546222
Hf       2.89574089       4.69194892      10.81227198       0.18599907      -7.20740580      -6.14537076
Hf       0.97454352       4.40049511       8.06246920       3.55898797       0.90183007       4.30842737
Hf       1.26044429       1.50578477      10.63301314       1.52272872       0.24856468       0.38515051
Hf       4.06659186       7.74937875       7.91643023      -2.05370465       1.50509159       0.01938456
Hf       7.22127989      10.92489247      10.78550106      -0.79011547      -1.11991608       2.97318512
Hf       0.21962598       3.08951986       2.34025832      -0.48028705      -1.08822973      -3.78624804
Hf       1.88327675      10.05111831       2.38271576      -0.35911598       2.33076448       0.52782269
Hf       1.42931183       2.59384459       5.69289337      -3.49484790      -8.79992753      -4.10052495
Hf       9.39441109       6.42368621       2.66540828       2.71010784       1.70312094      -1.10896481
Hf      10.54192277       7.86685784       7.51034694      -4.09969009      -1.19375516       4.34099078
Hf       3.60343369       2.77079142       2.83325694       0.90596959      -1.43108778       1.66154182
Hf       6.37665741       4.83492035       0.78522383      -1.23127009       2.72927072      -0.01794258
Hf       7.43386779       2.59206696       3.16054351       1.34718653       1.59681478       1.76458621
Hf       6.48796279       5.28674354       7.69295910       0.46760708      -0.28663117       0.85259531
Hf       3.67059009      10.73833719       5.32422243      -4.43088530      -0.10577868      -0.07816533
Hf       4.61335858       5.82349361       4.81851185      -0.35333856       0.73370418       0.90009642
Hf       2.48697328       6.22495134       2.53885256      -0.69783496       0.73891798       1.08654965
Hf       1.25043298       7.29925388      10.01528976       3.22237968       2.57263144      -0.34100022
Hf       0.88150979       6.20100459       5.07676966       2.69625787      -1.27609089      -2.08482591
Hf       4.24290546      10.98013808       9.21184670      -1.75809882       3.55460098      -0.26475455
Hf       0.38594781       9.88136551       5.83605807       1.28960873       5.01846017      -3.75671302
Hf       9.80937629       4.52460665      10.93940228      -0.52782588       1.41495341       0.70728457
Hf       7.43689388       0.26587093       5.77721256      -3.28024038      -2.77444930      -0.11666661
Hf       9.94621445       8.80564378       0.49652955      -0.32292535       1.57920690      -0.29338617
Hf       9.53017794       4.17476796       6.06946166      -3.46573203      -1.86496168      -0.04524895
Hf       7.28954269       7.60360925       5.63408951       0.91395715       2.29025313       1.64678910
Hf       7.23874171       2.15212024       8.45563870       1.72032642      -0.52155668       0.77738237
Hf       4.30400233       2.68991818       6.46755973      -2.28075288       0.09299391       2.09876090
O        0.75752344       8.77810656       0.52506843       1.74366680      -1.16263480       0.78046347
O        1.29390342       0.38994781       6.50660576       0.31891053      -0.11051472      -2.25994380
O        2.34485944       3.10929912       9.49582945      -1.86161518       1.16987859       1.91186529
O        3.87667760       7.64669127      10.20785458       2.32980440       0.58514540      -3.09025579
O        1.85711607       8.44546322       8.40684138      -0.88198465      -2.82008980       1.22078329
O        6.12141003       7.13098070       0.70476434      -0.16930565      -1.87792566       1.63149665
O        5.73525429       3.20986799       7.84862328      -0.80506928       1.61462239      -1.85351592
O        6.79205147       9.51756483       5.80839290       0.41606246       3.00321626      -0.38051583
O        4.43975141       5.86713022       2.89998869      -0.84186580       0.24766647      -2.93287042
O        5.45485700       2.09983831       2.74264707      -0.26909304       0.98329634      -1.16230051
O        5.87636946       1.00731243       9.34344861       1.30350010       0.50588888       0.87645124
O       11.05470598       3.12602419      11.03343833       0.48535458      -4.06231693       1.31888642
O        4.39312669       4.11355691       0.61567496       4.69875024      -0.12753777       1.29350082
O        2.14179003       3.21950831       1.27689933       0.42601586      -2.15865767      -0.32059399
O        8.80553570      10.45861657       1.42981177      -1.09368529      -0.89700281      -0.26850952
O        2.99357689       1.76845010       4.95001257       1.47399591       0.78222425      -0.43185935
O        6.63046116       5.25048358       9.53889702      -0.49835019       0.02473958       2.52786433
O        4.79617078       5.90286502       6.91095774      -1.52018737       0.63784258       0.20811558
O        0.79687870       7.07345942       3.26431752      -0.23578310      -2.76917855       0.88951207
O        8.33290193       7.91406602       4.06593919      -0.01929767      -2.26928093      -0.12366250
O       10.92744451       5.79530883       7.06113854       1.08140601      -0.79909502       1.18504549
O        8.32133947       1.21575937       9.94749247       1.30782622       0.27291782      -0.73369342
O        6.84674015       4.68702068       2.74476280       1.60100022      -1.04622279      -1.76627185
O        7.97859585       4.02607866       0.21513071      -1.30628068      -2.09107163       0.07025650
O        9.20763222       2.33488190       2.55193629      -0.33978519       1.27174247      -1.22512905
O        6.62874573       9.27247450       2.40188878      -0.12854710       1.72944348      -0.56455528
O        1.97232725       9.66845828       4.33278013      -0.90040620       1.29642670      -0.70915130
O        7.29841128       0.26710163       3.92545393       0.25944478       2.88436546      -2.06057588
O       10.08229309       5.58512025       4.89222105      -1.17487855      -0.28924688      -4.03175501
O        4.60658485       3.91625345       4.58191900      -0.66645611      -2.27547834       0.86065388
O        0.01734919       5.11140040       9.63478545       0.94060043       2.02842081      -1.40099802
O        3.24710140       1.57796147       7.83524621       2.57857314       0.04045916      -2.06104773
O        2.75741346      10.87662053      10.35701716      -2.66421162       2.25991591       1.69180575
O        2.52435431       5.70830931       8.92246420      -1.19731793       0.40326702       0.14973265
O        7.25514699       5.71737583       5.81060293      -0.03570662      -2.14399183       0.64121098
O        5.02455982       1.03358052       5.92730195       4.66176661      -3.00523973      -0.66891034
O        3.36439433       8.93811662       6.34144132       2.34530322       1.78560399       0.29704612
O        0.49040204       0.57105836       1.74139961       3.33692734      -0.19279690      -0.60467319
O        0.23457664       2.42743356       4.03910341       0.79970683       0.47791487       4.05374908
O       10.64645242       4.92079547       1.54263620       0.61932314      -0.68729491       4.52928566
O       11.10390961       3.20912801       6.86930214      -3.03487084      -0.26991284       0.10830622
O        8.37424419       3.61858717       7.65079078      -0.14929169       1.63075973       0.68512319
O       10.45623004       9.89258520       7.52194072      -0.26165612      -0.58184227       0.77100600
O        0.44092495       1.54253390       8.90747011      -1.57833454      -0.38448692      -0.08406297
O        8.56505927       7.85989551       7.20272367       2.56863962      -0.86570412      -1.08657623
O        8.20146541       3.09059994       4.98479403      -0.07141824      -0.70491150      -0.06330255
O        7.77324653       9.09551989      10.61181069       0.75451054       0.32864221      -1.64128802
O        3.23021206       0.44111022       3.11603931      -0.11535495      -1.97522647      -1.63086199
O        8.33333001       0.73782260       7.34160581       0.50912045       1.85494599       2.84018898
O        5.55656693       7.56045060       4.19632040       1.62658819      -0.06141473       3.27430697
O        1.98042165       4.34272480       3.32744549      -0.29728779       0.41435622       1.07958413
O        6.25864172       7.46076844       8.18550931      -1.55063943      -1.03535941       0.14667174
O       10.59365178      10.64221751      10.36201049      -0.17769257      -1.55630955       2.54336438
O       10.04703701       8.29789755       2.50887439      -2.05203186      -0.54080438      -2.20486802
O        2.27649179       6.08303633       0.60143873      -3.58719710       4.67719354       1.94213807
O        5.21688339       9.70124630       8.30665517      -0.77247853      -4.21520938      -1.52438252
O        3.15315132       8.09282336       2.44028836       1.27383678       3.30640751      -0.99991046
O        9.98503278      10.47081682       4.69063991      -1.13775272      -0.88956775       0.85522220
O        9.21116493       6.38501183       0.64129694      -1.25195916       3.10999781       1.57921050
O        2.85847515       6.70200530       4.97505074      -0.32858984      -2.06888585      -0.51278026
O        0.34281138       7.77965517       5.76630577      -0.81915449       4.85441637       1.55576155
O        5.34305223      10.09163418      10.73339374       2.17992121      -0.64748435       1.45498048
O       10.55324831       7.92617986       9.69538471      -0.72631558      -1.02537823      -1.47091047
O        2.32026479       4.01775434       6.31401262       2.24392501       4.33799716       2.57343940
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.73708417 stress="0.06803378680283886 0.005868976152769486 -0.003785921053429967 0.005868976152769486 0.06686019373851046 0.0035023757974935996 -0.003785921053429967 0.0035023757974935996 0.055476351649432334" free_energy=-2703.73708417 pbc="T T T" config_type=quench 
Hf      10.52892013       0.48860709       8.57658252      -0.73022461      -2.81597995      -1.52761828
Hf       5.36740852       7.66823127       2.31060525      -0.79720695       0.03532004       1.17016603
Hf       8.04562173       9.79914039       2.95390907      -2.41740191      -2.86702761      -1.83381647
Hf       5.05379925       7.43531886       9.58386440       0.11384534       1.95707516      -1.92413338
Hf       3.47058076       5.06937270       0.15127388      -1.65117068       1.97046851       0.51865616
Hf       1.54592210       3.47903270       8.37379490      -1.63215048       1.32904597      -1.46540458
Hf       1.47049059       1.79692390      11.03716630      -2.11046484      -4.65670861       3.57440186
Hf       3.45272452       8.35254924       6.53676955       1.89298747      -3.42973977       5.50449465
Hf       7.49787645      10.22798028      10.97472833      -2.26451712       0.96067717       2.92604777
Hf       1.09217955       3.59351157       2.80215780       0.64047699       2.70617040      -4.50466671
Hf       3.56776376      10.84439733       1.56173913       1.04029835      -0.52563463       1.70913832
Hf       0.56951576       2.41319666       5.41681897      -0.72520827      -0.55188432       4.50195892
Hf       9.30024064       6.11682923       2.25461779      -0.90147752       2.05594924       0.09540734
Hf       9.57117498       8.32905522       8.60422559       3.22648108       2.26172511      -2.88763679
Hf       4.26071072       2.56708522       3.27284545      -1.82727455      -1.18785186       0.91360411
Hf       6.50957466       4.12313103       0.92468866       2.36709807      -0.01565536       0.63038215
Hf       9.18361560       1.66141852       2.88029507      -4.31120022      -1.16649985       0.35789751
Hf       7.33526049       5.29649961       7.82669341       0.31533979       0.74407017      -0.42700491
Hf       2.62244734      11.07547458       4.87187564       3.18014222      -1.26231344       0.29647095
Hf       2.79647715       5.30698987       4.57155203       4.84959977       1.19842544      -0.47703667
Hf       1.69505180       7.68056469       2.58400344       2.26117903      -1.03796083      -1.16030866
Hf       0.82842291       6.51328775       9.77730859       0.94059255      -1.58096029       0.92060384
Hf       0.09802261       6.12008581       6.13320475      -1.28587005      -0.21188461      -4.64774351
Hf       4.51656901       0.12621250       9.77372779       3.62901062       3.67366546       0.58213767
Hf      10.84299113       9.58880841       4.35420207       0.36100089      -0.74351563       4.94866463
Hf       9.59042531       3.52333564      10.99634254       3.09959345       4.02738347      -0.89865216
Hf       6.83563442       0.27777716       5.60064005       2.06204946      -1.09932953       0.70519783
Hf      10.94511125       9.54933352       0.52059793      -1.53042046      -1.15410701       1.13927028
Hf       8.35423245       3.78537408       5.12234206       2.16298939       2.53704115      -0.45211906
Hf       7.46009411       8.24082389       5.88679696      -3.19005091       3.34593390      -3.54010426
Hf       7.80140577       2.25066789       8.76736894       2.03205834      -0.13123397      -1.27931247
Hf       4.55025250       3.21614477       7.09490223      -1.69743805      -3.62061519      -0.91310486
O        1.59155981      10.03919297       1.47369007      -1.28132236      -1.59053584       0.16843463
O        0.57696826       0.31024751       5.37329732      -0.91517915      -0.14029545      -0.92860165
O        2.66089946       3.01862572      10.70333325       2.22263350       5.64706018      -2.23096339
O        3.75993949       8.90473836       2.15512867      -0.91871509       0.27804771      -0.63912547
O        2.94357964       7.95901341       8.71564426       1.38383780       2.10151987      -1.66732907
O        4.43892691       6.83854201       0.44275023       1.25572484       0.61497344      -0.87936475
O        6.43981425       1.19815316       9.43806536      -1.76230822      -2.13844582       0.34431888
O        6.60470956       9.86136032       6.99510789       2.09259406       0.02369562      -3.60154530
O        3.84429345       6.69582026       3.25854613      -0.88123025      -0.43778536      -0.26453805
O        5.37268242       2.93803706       1.90879553       1.47706039      -0.12644547      -1.42528707
O        5.37509050       0.47929043       0.60308862      -3.71727533      -0.86174265      -2.92949586
O       10.90724072       5.01781519       2.45892967       0.50044015      -0.46748763      -0.02730203
O        5.28762625       4.59285089      10.74755444      -2.68491155       0.18421584      -1.35762625
O        3.10069612       4.13955731       2.60279692      -2.47424682       1.10525961      -0.07059934
O        8.41390046       0.81389767       1.27933163       1.04420639      -0.01880452      -0.86058915
O        2.48972291       1.94835217       4.95049241      -0.32966597       2.04868297       0.00474830
O        6.94494403       6.49990034       9.34426011      -1.22202376       0.87466764       0.13769988
O        5.93624917       3.88561560       8.16375049       1.89720550       0.51893391       0.19637576
O        1.44908932       6.75595312       4.45419512      -0.95863374      -0.18348101      -2.90950519
O        8.22980480       7.54344619       3.54916154       2.17919752       0.33204536      -1.80683290
O        0.20935975       6.80874377       7.95823567      -0.77558338       0.03652556       0.20413593
O        9.80951814       2.16586097       9.63372292      -1.04872477      -1.10083567       0.37988577
O        8.99923959       5.58154556       0.33239398       1.91014437      -2.11143203       0.95369131
O        7.70472082       3.33987943      10.57968945       0.35359492      -0.72233343      -0.34971986
O        0.19108654       2.89104491       1.01861875      -1.81440019      -0.47841494      -0.27629101
O        6.26845377       8.51510123       4.22263548      -1.56159680       0.38994814      -0.65239213
O       10.20766342      10.42913556       2.74750933      -0.91012043       1.57118800       0.61240634
O        7.17562741       0.55703017       3.45723390       1.36809337      -0.54582084       1.47336190
O        9.83894072       5.17478794       5.07492306      -1.85478499      -1.75146812       0.13395678
O        4.85697452       3.99269007       4.36979929      -1.28944956      -0.02883318       3.07065586
O       11.03904734       4.39831895       9.41440239       1.83979150       1.40882481       3.11929911
O        3.63813440       1.91560991       8.34783582       0.95852841       0.89087184      -0.74693154
O        2.81001206       0.41464909      10.72057936       1.62912416      -2.11153623       0.06491124
O        2.62315066       5.86516288       9.56133995       1.63188633      -3.93827043       0.80718625
O        7.39149820       5.28302290       5.82226047      -2.26684096       0.43784469       1.01012761
O        5.67358261       1.68800572       6.17513437      -0.23816423       1.05396541       0.16060116
O        4.08946487       9.99099045       5.81455716      -1.74868997       1.82857647       0.28296582
O        2.51721648       1.79163211       2.03945620      -1.03380195      -1.29998643      -1.14419286
O       10.92544173       2.45019826       3.54350088      -1.64408476      -2.88975262       2.17354705
O        8.34367266       3.57745162       2.94519566       0.82615961      -1.51005075       0.59368910
O       11.09154553       3.73959152       7.05615088       2.91616441       0.46943486      -2.32255900
O        8.79507621       4.00991030       7.74696956      -3.09769117      -0.56680712       0.56980188
O       10.87350147       9.66788658       7.78618242      -2.12117507       0.30816156       1.10786445
O        0.76426507       1.74910536       7.93189683       1.36574361      -1.61854775       0.44312724
O        8.68149593       7.48432710       7.10433729      -0.48752859      -2.53688319       0.99184339
O        8.73993757       1.79514549       5.43936419      -0.55165275       1.20273727      -1.94585160
O        8.99118084       9.57571691       9.88717068      -3.05074137       2.70012355      -0.07942103
O        4.12336162       0.10939668       3.50211908      -1.45425203       2.15016827      -0.77237855
O        8.71759628       0.56912034       7.79402213      -0.61007748       2.23701017       1.16965730
O        6.82788424       5.80867025       1.67945736      -0.65840522       2.05090993       1.83112226
O        1.01152557       4.35827537       4.81608700       2.09888515      -1.57277874      -1.42826235
O        5.29152816       7.66083619       7.62472429      -0.82157885      -0.29972499      -1.85355950
O        0.17357174      10.99930699      10.37239923      -0.09796094       1.62580487       0.33768697
O        9.05210877       9.13696345       1.14149969      -3.20705764       1.81311446      -0.43425110
O        1.89254753       6.53894293       0.75965462      -0.88464879       0.03566142       1.38228040
O        5.60904212       9.58180187       9.81535851       0.10702058      -1.64549273       0.51040729
O        1.76995538       9.36363873       4.52660198      -1.34692778      -1.54118706      -1.84549038
O        8.43215657       9.96487809       4.88281331       1.59780544      -0.98813200       1.76863118
O       10.76216710       7.65351420       2.03352141       2.76604336       0.76805497       0.93615739
O        3.19653990       6.53709144       5.94128404       1.12234807       1.03450405       1.54452294
O       10.52330345       7.79773255       5.23298511       0.38723570       1.49142357       0.26900445
O        6.15561235       9.58074656       1.40741361       3.92633656      -2.76784315       0.69462457
O       10.72446606       8.08556468      10.10602147       3.31606144      -1.16263883       3.51772212
O        2.78566399       4.22434957       7.00278620       0.44491859      -0.82421076      -0.07228340
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.82395874 stress="0.05328877080815784 -0.005024509467614371 0.008326729017764982 -0.005024509467614371 0.029555695224385094 -0.0033887317911860523 0.008326729017764982 -0.0033887317911860523 0.05292344329532237" free_energy=-2707.82395874 pbc="T T T" config_type=quench 
Hf      10.35623320       1.59503542       8.24342491      -3.68413192      -2.60112014       4.20860528
Hf       5.33865926       6.44210393       2.57319517      -0.46823207      -2.97773866       0.25068465
Hf       7.58944511       9.41049926       3.42333647      -1.27160554       3.18082797      -0.45226211
Hf       6.20312299       7.63343182      10.33631321      -0.07691342       0.40638859      -1.58733007
Hf       3.54305037       4.56246663      10.66313139      -0.97033786      -2.48663169       2.76849745
Hf       1.84576964       3.98763176       8.09988955       0.37574883      -1.51346430       1.72640601
Hf       1.69267982       1.18503044       0.33737720       0.05183885       2.51098110      -0.62077345
Hf       3.51515538       9.10962827       6.82810872      -4.15466595       1.63334093       1.45132405
Hf       7.78379256      10.90580664       0.23047523       0.67541176       0.85443918       0.60085163
Hf       1.16982987       4.15779409       2.71550694       2.76894297      -1.29742698      -3.32022901
Hf       4.43642186       9.66305476       1.07598798       0.00689200      -0.32427991       2.09905608
Hf       1.15724431       2.54268617       5.32669682       2.45800701      -1.32065719       1.24490142
Hf       8.96846301       6.76866308       1.51251140      -1.79139761       1.22596418       1.78683705
Hf       9.10721864       8.78042656       8.82238639      -3.59857986      -0.14680207      -0.89925927
Hf       5.04300342       1.49185032       3.06130065      -0.55048703      -1.02377732      -2.11667403
Hf       6.90358255       3.74530206       1.05900766      -0.83622005      -2.46849102      -0.95675776
Hf       9.83377801       1.49722785       2.95241513      -2.74658149      -0.93108725      -0.83512460
Hf       5.48105311       5.60180299       7.61480228       0.71566849      -1.84045330       1.93144292
Hf       1.76021542      10.83432304       3.83971920       3.36389813      -0.01119340      -1.90294005
Hf       3.18265322       5.58106683       5.37525378      -0.59982520      -0.62011873       0.39121712
Hf       1.83195661       7.42692933       2.45220315      -4.13273745      -1.48636465      -0.42341775
Hf       0.10608257       6.28386627      10.39223359       3.24018856      -5.92957726       2.09978536
Hf      10.45723736       6.59963937       5.10033088      -0.72879459      -3.79945357      -2.92917391
Hf       5.27252053      10.82110502       9.11634758       0.64799074      -0.52326361       1.56238912
Hf      10.79085171       9.80247727       5.82537509      -1.15690288       3.06958773      -0.63264340
Hf      10.19898455       3.37963123       0.05508566      -5.82544410      -0.18182625      -5.08649046
Hf       7.58404392       1.06171287       5.34940588       1.73583482       0.42317916      -3.97102910
Hf      10.97156084       9.75078126       0.90559306      -0.24147256       0.85376545       0.49595107
Hf       7.23591866       4.28539334       5.05461675       0.69902346       0.36722556      -3.66664835
Hf       6.33338935       8.73598867       6.77146825       4.32210492       0.28476887       0.64191036
Hf       7.25152787       2.25919903       8.75375805      -0.30448958       2.10162794       0.57267996
Hf       4.55707210       1.55123398       6.50118014      -3.03479383       0.37423755      -0.83896288
O        0.98739643      10.72750960      10.54454312      -0.85282105       0.12796714       1.91283058
O        0.42760541       0.52802288       4.81212055      -2.75390209       2.74581609       1.01659994
O        3.28626084       3.22909388       9.34154591       0.71983733       0.58472805       1.22266000
O        0.70299671       0.46055782       2.12091913       5.10833521       1.28456414      -0.42905680
O        5.04037175       8.45131171       8.55429798      -1.21702994       0.50414640      -0.59904074
O        4.69243609       7.51623963       0.66662434       2.30183579      -0.84497659      -0.89954757
O        6.78014113       0.75027076       9.84213543       0.47306469       0.63264266       2.46636236
O        4.79448357       9.42813835       5.61251740       2.69056066      -0.19241097      -0.64293795
O        5.62453116       5.29933855       4.40195451       0.05285536       0.83229369      -1.76917843
O        5.79046557       1.95597206       1.34912658      -0.03203345       2.31208295       0.93397847
O        6.90167174       0.09228275       1.88103394       0.79067038      -3.19733505       1.89602424
O        0.88099841       5.76390991       3.78962321      -0.99134714       2.91562706       0.77171865
O        5.14871978       4.37540807       1.76436580       0.34901978       3.35747750      -1.00414528
O        3.03665613       3.30583628       1.74811603      -2.63357304      -1.22670208      -0.18520180
O        8.66949506       2.65796510       1.49200838       1.17391746       0.17163794      -0.65664288
O        2.78589636       1.37609255       4.87967947       1.16539646      -1.35061721      -1.94889106
O        7.64130751       7.41793446       8.16288345      -0.28217303       0.73006289       0.44924959
O        5.17894377       1.58568400       8.25681909       2.26642792       3.49884432       2.48418157
O        3.32841772       6.46280022       3.24601155       1.91962427       0.09782470       0.25581841
O        9.89128597       7.35306330       3.41735981      -1.04944181      -0.42046284      -0.09475919
O        3.26460776       7.47975464       6.07655617      -2.64149546      -4.58207120      -1.40915855
O        9.01588668       1.83745432       9.80558090       1.39281568       0.48913545       0.72721355
O        9.66014773       5.26695462       0.60915759       1.36899631       0.43317689       0.33814447
O        7.09767475       3.81884464      10.15978968      -0.25257917      -1.19075190       0.31668422
O        0.45885794       2.80164419       0.95639582       3.86876435      -2.93788778       7.12600064
O        5.90782814       8.45585774       2.65800587       1.28403334      -0.61014816       1.19725204
O        9.17186753      10.97335557       4.34147922      -0.16673111       2.44291544      -1.26573739
O        5.97240806       0.30049466       4.32104140       1.29070103       1.12671041      -0.21026360
O        9.04423452       5.30010573       4.90712428      -0.21828188       0.62788055       1.30113359
O        5.79910889       2.70226593       5.52928584       0.38525431      -1.37535924      -1.75840694
O       10.72102166       4.41532570       9.61431198      -0.90106489       4.29499304      -1.98016994
O        4.17230456      10.90867302       7.51061096      -1.91582889      -1.50073740      -0.50617233
O        3.95074967      11.00317936      10.88141570      -0.86063937       0.25823206      -1.26181912
O        2.04499668       5.34741344       9.80447416      -1.74552718       2.52288591      -1.88489704
O        5.58541015       6.92257108       6.28842786       1.27244606       1.29067151       0.45840712
O        6.82905774       0.44154985       6.77066474      -3.45592147      -1.35219837       4.66628576
O        1.75323353       9.89317655       5.73563871      -0.34786013      -1.86835715       1.01624481
O        3.97597622      10.88926796       2.63804367      -0.84387630       1.08429321      -0.09220230
O       10.68017101       2.96326483       3.86860008       4.13226790       1.21062011      -0.21692111
O        7.25392851       5.62133912       1.82434282       1.43672529       2.68308575       0.96503975
O        1.46622846       5.20288130       6.39812977      -0.47683704       0.18087614       1.24187400
O        6.82428312       4.37296534       6.83081459      -0.48209675       1.14244579       5.06134460
O       10.20705051      10.84342732       7.47011842       0.72754031      -2.03523986      -0.50644652
O        0.09380724       2.54655187       7.04361053       2.87769915       4.00878101      -3.54961316
O        7.13863125       9.85231147       8.69348635       1.03904114      -1.67232129      -1.96545846
O        8.08760655       2.78508363       3.90572309      -0.96741428      -1.59622345       1.92840427
O        9.21166376       9.71365436      10.59258758       1.71068681      -0.08152469      -0.87682624
O        2.63559960       8.73577696       1.44876365       1.75723268       2.32320964      -0.20827062
O        8.59824137       2.14957242       7.31235138       0.92680368      -0.19143383      -0.62699417
O        8.23079481       7.29784491      10.86819991      -2.75760334       0.94797329      -0.24587177
O        2.34208448       3.95145099       4.46982478      -0.11853661      -1.03872944      -1.21353903
O        4.86057998       5.53798515       9.70735503       2.88935722       2.62363085      -1.70825124
O        0.87360011       2.71841185       9.93399488       0.24092532      -5.09982140      -1.72975606
O        9.87561666       0.10657663       1.48579269      -4.38122464       1.06448611      -1.81852856
O        1.20067820       5.28117807       1.04887317       0.69747396       1.04231845       1.99090215
O        6.06712033       9.61629665      10.81463541       0.38717574      -1.56657514       1.74694674
O        0.45911241       9.41025667       3.22091806       1.69491503      -2.16160913       0.30821525
O        7.85224040       9.53813516       5.50653247      -2.01056494      -3.15774277       0.02427762
O        0.52479408       7.67771620       0.81979436      -2.69774291       0.62364552       0.05450434
O        3.89526804       4.52268540       7.13664225       0.62511842       2.81291707      -1.52543423
O       10.20598554       8.02819212       6.45593107       0.77732993       1.18278799       0.07762512
O        8.71700547       9.12904188       1.92482460       0.17176849      -2.25489883      -0.39673347
O       10.55687787       7.69301241       9.44054397      -0.00013670       1.67062570      -2.14889986
O        2.54613746       2.48519521       6.96415814       0.19972964      -0.18048457      -0.21297379
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.85879464 stress="0.06523198839826687 -0.016865605925835764 -0.014216558695399485 -0.016865605925835764 0.025526864416220547 0.0034032481994883948 -0.014216558695399485 0.0034032481994883948 0.039869299477172854" free_energy=-2697.85879464 pbc="T T T" config_type=quench 
Hf      10.04183309       8.63505415       4.22679975       1.49350088      -8.06101614       2.56621413
Hf       8.37553454      10.17468513       1.77704867      -3.70507063       0.59846775      -1.94913799
Hf       8.15156557       2.36133126      10.62052244      -3.46883068      -2.11547597       3.66960580
Hf       8.51555574       9.44045689       9.26074087      -7.29662179      -6.29885173       1.94536425
Hf       4.87149121       1.42020199       1.42274603       0.83645130       0.69353957      -2.50463748
Hf       7.91665638       3.88680154       7.67411708       8.30612789      -3.41085371       0.79071038
Hf       0.94298720       9.27769008       1.74415591       2.30299766      -3.71311166      -0.16596037
Hf       3.43996935       9.11742511       9.39198024       0.37968379      -0.90145769       1.82776289
Hf       7.22424712       4.35699235       2.78841285      -2.45206163       1.26863895      -3.19056037
Hf      10.82030595       3.26410593       9.50419831       3.01311586       4.11815376       2.24624442
Hf       5.17563232       9.07875839       1.51427948      -0.79000566       0.12394978      -0.94452774
Hf       0.08153580       0.40339219       5.10278006       1.32077478       6.84231377      -0.17706178
Hf       1.11662714       5.86804247       3.67833394       2.33761128       0.78383451       2.83521157
Hf       8.28843938       7.02804685       7.46992771      -0.21652369       1.89977265      -1.33324854
Hf       1.34665363       1.92075586       2.13279838       0.37818925       1.18984265      -1.34689382
Hf      10.25653249       5.52728862       0.70948054      -0.18666168      -0.39086780       2.77216048
Hf      10.19252627       3.85524967       4.52422966       0.40471088      -4.40585338       3.92506413
Hf       7.56395576       6.88599266      10.72453515      -1.03339754      -0.91204029       0.13427194
Hf       3.52288179      11.02637148       4.18478271      -4.35550773      -4.41044281      -1.84440300
Hf       5.09075342       5.34508711       6.23155935      -4.56199780       2.40064650      -0.85267071
Hf       4.00826096       4.03555482       3.34608824       0.47098678       0.86014814      -5.21363137
Hf       3.32911404       6.66508278       0.93272364       0.26320459       1.16571034      -0.24680895
Hf       2.11519794       4.31269497       6.87900623       0.37743177       2.74700368       1.01931775
Hf       0.05247575       0.30102571      10.27533764      -0.98553663      -2.65716356      -1.21899236
Hf       2.30027571       8.46569733       6.00999791      -0.96374230      -2.67589925      -3.47723557
Hf       0.27845605       7.80830690       9.94373184       1.89394136      -1.46594684      -2.28385663
Hf       5.71321112       1.61913946       5.23836320       1.94736216       0.52181769       0.24746911
Hf       8.37751754      10.93714892       6.48755459       2.15188964       0.16071779       2.40214982
Hf       4.83437198       4.26662696       9.62612513      -0.73362938       3.82003798       0.49107168
Hf       6.06471991       7.88712694       4.81178966       0.25206815       2.11407861      -1.17306681
Hf       5.42455960       0.98453073       8.68666975       1.88462606      -2.30431486       3.44630424
Hf       2.77603222       1.01157122       7.25491540      -1.45425514      -3.56751989       0.81838829
O        7.92894060       9.04702780       7.33897458       0.17193966       4.93153676      -2.28517291
O        1.21707515       9.08235163       3.63246108       0.03815327      -0.16621119      -0.40312556
O        9.09625975       2.43303613       8.84659750       0.58791822       0.43567360       0.23939881
O        3.15617953       6.49660922       5.80229871      -0.66427168      -0.19801432      -1.35238151
O        9.76709068       7.98897337       8.28914681       1.67881282       0.43151736       1.73478764
O        3.26889932       5.17626678      10.90731025       3.19106522      -2.90103788      -2.93314538
O        4.58788200       1.10456251      10.52681117       0.70701515       1.45791674       0.89678142
O        9.19269833       0.65393415       0.55608926      -1.08632502      -0.74336295      -0.77204454
O        6.19537958       3.13138162       3.85399253       0.80526290      -0.33159382       1.67145512
O        9.18858460       4.48705867       3.15949375      -3.07410024      -0.27437743      -1.77875319
O        0.89715833       7.19993094       0.92867433      -2.22986561       0.30100821       0.29439115
O        1.03935591      10.93638995       0.87141018       0.72927438       2.29761080       1.03407186
O        7.72547110       8.74405475       0.44390284       1.98086082       1.97865077      -1.43123438
O        1.77115786       0.90112578       3.86182546      -2.21685836       1.77957301      -3.16313171
O        9.42730674      10.81154844       8.94657856       4.79294681       8.28113969      -2.44030260
O        3.97467866       3.73283046       5.21054018       0.78347690       1.40186883       3.06774782
O        6.75915582       2.20926909       1.15037372       1.18151598       2.60943169      -0.65117795
O        6.89858200       7.55631443       8.85043577       3.44960013      -1.00617627       1.60637419
O        0.58582685       4.16111442       2.94492330       0.36242262      -1.59075258      -0.36769772
O        3.67915055       5.23564633       7.76184291       2.99209971      -2.07568520       2.32679515
O        1.81391687       2.49481343       6.52758551      -0.42062499      -2.72033988      -0.02221950
O        6.48557903      10.35224587       9.23683377       2.38321050       3.21778706      -1.32897588
O        8.28351426       6.07721806       1.40388890       0.15469760      -1.03322668      -1.71361935
O        9.91914819       6.56992322      10.20569941      -0.34627325      -0.57246751       3.15793089
O        9.14561055       3.85315570       0.02435517      -0.10396718       0.04634898      -0.61461379
O        2.29733237       8.46478742       7.80727447       1.06193805       1.32018908       2.36480223
O        3.03207788       8.76346247       0.85805887      -1.72661891       0.65936998       2.74606377
O        6.28531623       4.26383734       7.28642829      -6.74835641       3.50128972      -1.18895239
O        8.81435930       5.45707048       8.55242872      -1.98320462      -1.82768068      -0.61876517
O        5.28190372       4.87381577       2.11878796       2.14095809      -3.91715859       1.15866586
O        0.38116897       4.20733316       0.08307783      -0.54114326       1.75321207      -1.46115524
O        6.08228136      11.08804248       1.89631116       4.16347752      -2.78388865      -0.22461405
O        3.89540144      11.04322894       2.15223731      -2.73721847      -2.05754954       0.17959934
O        1.15410369       0.10172226       8.60740541       0.71019304       1.58963423       1.19678143
O        8.88654057       4.46737471       6.02370910      -0.13183130      -0.55781593      -0.69060423
O        6.71883011       1.98297101       6.95783060       0.27166393      -2.90736106      -0.93767686
O        4.13429563       9.14340429       4.41258084       2.04074779      -1.86253618       0.47538606
O        3.96952883      10.73547937       8.36178370      -0.61171944       1.12680774      -0.50084223
O        0.53036499       7.71653964       5.92109258      -0.16906521       0.72619649      -2.25679823
O       10.50892549       6.65530106       3.56658360       0.58816184       0.80626852      -1.13734007
O       10.07505684       1.57977975       3.79576148       2.82157788       1.48381751      -1.16498083
O        6.17404573       5.65327364      10.35035095      -2.68946407      -3.19044384      -0.88404012
O        1.96417065      10.63184376       5.86454253      -0.08759288       0.76799846       0.24982637
O       10.51846841       9.36624108      10.64408877       0.92891548       0.02350290       1.05523033
O        8.57645823       7.73601534       5.26094063      -1.98450187       0.13412757      -0.43228140
O        0.68177126       1.96693339      10.98284583      -0.78996061       0.00632551      -1.10324876
O        4.18113827       1.63553663       3.86152767       2.92226983       3.71688990      -1.28110193
O        4.36188094       0.22923276       5.89165200       2.50934670       2.75545796       2.05012918
O        7.45931570      11.02620653       4.94456329      -2.74629021       1.16682950      -1.14127058
O        5.13751531       6.99794749       1.76377112      -1.92890290       4.24225737      -2.42959930
O        0.90189919       4.57468176       5.45820177      -2.29935988       2.04244159      -3.86468707
O        5.66682355       6.21565001       4.20549433       0.69294240      -2.45935033       1.30673895
O        6.47059427       3.00822232       9.42486989       0.55551056      -0.81908563       1.18929191
O        2.36003725       7.52624695       9.92817150      -1.83948914       0.15462960       0.99883916
O        3.04731156       2.96834946       1.58527447      -1.12267740      -2.49979490       3.04522708
O        4.16579996       2.34121389       7.90643025      -1.11605664       0.11948441       0.29349242
O        6.85240980       8.60909785       2.63365247       1.07172890       1.96956335       2.81716026
O       10.17901646       9.92647173       2.75651009      -2.44720290      -0.19322903      -2.66261133
O        5.66424174       7.14182740       6.65375835       1.91694591       0.93287368      -1.54517496
O        2.95151332       5.74358283       2.66177572      -2.19517084      -0.64042652       1.85425780
O        0.73384238       4.43506453       8.30980745      -0.31379907      -1.56448440       0.57443314
O        4.93402426       8.97821497      10.62330551       0.86840569      -0.67894947       0.05190223
O       10.16229951      10.04485963       5.43381272      -3.14760997       0.52225189       3.52639713
O        9.94777637       1.69255020       6.19139303       0.43363421      -3.13634057       0.40476460
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2701.46522364 stress="0.030610981587979494 0.012737118295865725 0.023929035096553072 0.012737118295865725 0.015078424679507095 -0.002992037074917727 0.023929035096553072 -0.002992037074917727 -0.0018726948334209523" free_energy=-2701.46522364 pbc="T T T" config_type=quench 
Hf      10.31068857       8.19774943       4.40262696       0.78316584       0.81015759       0.61314206
Hf       7.90902027      10.03079856       1.50119675       1.30939706      -0.86362074       1.74217210
Hf       8.59933501       2.04243942       0.22733839      -0.29750651       1.98170642       1.51643812
Hf       8.05834047       9.54669585       9.25408521       2.62348971       4.60734186      -0.06540280
Hf       5.07790162       1.58111020       1.41272894      -0.49178587      -1.40307732      -0.85431645
Hf       8.39337656       3.24848972       8.26169423       0.84886409       2.06238296      -2.37226903
Hf       1.16505958       9.16176525       1.71344009      -2.39735982       2.65127354      -3.81706057
Hf       2.91647483       9.50996027       9.01171208       3.23361374      -1.95573457       2.87040609
Hf       7.28789724       3.91382493       2.92539629       0.21878312       0.38342847      -2.26916389
Hf       0.70787308       4.03303633       9.80634098      -4.51508849      -1.16783306       5.96003611
Hf       4.63667188       9.26186283       1.35505537      -0.09246071       0.34349768      -3.09114473
Hf       0.72960857       0.69821598       5.08743620      -2.11776471       1.27695087       0.24635814
Hf       1.67875615       5.73804480       3.86563430      -4.74695828       2.29091934       1.85817172
Hf       8.26987538       6.96556090       7.48912227       0.09359280       1.21181614      -7.94405860
Hf       1.01483924       1.94058277       2.14569605       1.40909610      -1.85105631      -2.66001295
Hf       9.32387317       6.14472744       2.30759693      -0.28860746      -5.81856331       2.53190927
Hf       9.77208168       3.45781803       4.91169086       2.40065267      -1.49998411       3.59931769
Hf       6.83074451       6.86113288      10.90500980       4.33386634       2.51981603      -2.31322070
Hf       3.84683260      11.08232040       4.31044617      -0.62214151       1.28022932      -1.12376008
Hf       5.15509076       5.90420546       5.87414553      -2.81783944      -1.06968794      -1.50182764
Hf       3.21096706       3.90540242       2.59755579       4.28930097      -1.41928648      -2.24765471
Hf       3.19293511       6.13403836       0.27236087      -0.46465086       7.24946534      -0.73828621
Hf       2.02051210       4.71399209       6.53086453       0.02193898      -1.92124246      -2.28516923
Hf       0.41749158       0.09120145      10.33441862       0.48102182      -0.29418135      -0.78449931
Hf       2.30918073       8.30935815       5.73726950       0.11472798       2.88957863      -2.64060936
Hf      10.73731454       7.12233948      10.17131315       1.69409329       5.24362811       1.69116172
Hf       6.08574142       2.33162821       5.13510046       1.42439196      -5.04636038       1.41165989
Hf       8.81381371      10.78056360       5.65023133      -2.37905599       1.18124922       2.09441272
Hf       4.06832395       3.99144404       9.54890800       1.39172696      -3.50559291      -4.60842100
Hf       6.64716390       7.68016005       4.18850324       0.14387918       2.39082262      -1.97414753
Hf       5.86686964       1.38952305       8.92757293      -1.00362651      -0.89326942      -1.19254123
Hf       3.01973402       1.07388835       7.33734790       1.70231485      -1.47857352       1.29218849
O        8.48608639       9.68180470       7.33173767      -0.65719311      -0.01692214      -0.31641655
O        0.95318700       9.15921511       3.58339230       1.74452760      -0.43175695       0.67205857
O        9.80944150       3.11733588      10.21933684       0.33126538       0.63222338      -1.54265833
O        3.00677281       6.52725984       5.59399006       1.20362208      -3.08025311      -0.61406439
O        9.82591753       7.05867570       8.47580084       3.76130767      -0.51083018       1.74182491
O        2.98247939       4.28167025      10.98411552      -4.58728843      -1.20725465       2.24754817
O        4.68996303       1.68425198      10.37824661       0.91361891       1.91262626       5.87872671
O        9.43322842       0.08690055       0.95887565      -3.61675058       3.08241695      -0.65717597
O        7.91964238       2.36752007       4.06831462      -1.17988364       3.44170921       0.20367594
O        9.01236708       4.75846041       3.89051152      -0.07586893      -1.42424586       0.36542060
O       10.17832925       8.93656481       0.08570973       1.93739605      -3.44106723      -0.50289464
O        0.84910121       0.08270840       1.17058151      -0.95443822       3.03996732       3.30287196
O        7.13932746       8.85928536       0.06849128       0.97093686      -1.24086800      -0.42473768
O        1.91653860       0.97493505       3.58389846       0.97805071       0.56272653       0.40454666
O        9.80754302      10.85903853       9.53813494      -1.41086664      -0.22787212      -0.80600496
O        3.02165549       4.35340145       4.45579437      -0.65764110      -0.53852405       2.24026620
O        6.91759763       2.46628998       1.28454633      -0.03920889       0.54537861       1.50248438
O        7.50837105       7.70189388       8.97713211      -3.68178747      -0.02999897       4.12715404
O        1.17986740       3.97143796       2.54972481      -0.27996335       0.00294359       0.52709633
O        3.92983968       4.51338107       7.29661221       0.53148847       2.08010808      -1.30592781
O        1.38268245       2.50676498       6.26723584       1.05246155      -2.06960953      -0.86320072
O        6.77155289      10.96092551       9.31124506       2.37148053      -2.33894988       0.74992767
O        7.66286885       6.31933994       3.29195649      -1.99300712       0.62645441      -1.77942198
O        8.73727979       6.59938079       0.69290209      -3.29858714       2.12391720      -7.11414996
O        8.90796550       4.05008095       1.54878525      -1.29211490      -0.10395374       0.62688677
O        3.23858126       8.36662541       7.29078761      -0.50705045       0.99649118       2.89295238
O        2.78429056       8.30888042       1.34031231       2.67974096      -1.79683723       0.95029406
O        6.10241439       4.30893834       4.81798292      -0.13747164       0.17880046       1.28445818
O        7.65829438       5.30464288       7.83527820      -1.57917732      -4.82511113       1.37696254
O        5.10653891       4.35230570       2.26771729       1.01252440      -1.76945056      -0.64924821
O        0.29312669       5.76040630       0.16744590       0.64413141      -2.50359169      -0.45580850
O        6.28927835       0.00373108       1.06794423       0.27952515      -0.31505524       0.75009764
O        4.04655324      10.86337908       2.32913349       0.01067683      -0.19412264      -2.17745947
O        1.63443322      10.90088829       8.46664379      -0.32394738       1.60454995      -0.11660139
O        9.75549190       3.96222561       7.16620168       0.98635072      -0.14952607      -2.13958128
O        6.91146391       2.28576202       7.38791985      -0.38601774       0.49578450      -1.85561963
O        3.92023001       9.27579461       4.53611390      -0.56418686      -2.99254505       0.88097771
O        4.33813445      10.78619483       8.22481548      -2.30565596       2.21322971      -0.76923783
O        0.67057624       7.10034074       5.54215720       1.69720363       3.22968338       0.52459237
O       10.74094210       6.60718840       3.44311651       3.88240361      -1.08644216      -3.27814156
O       10.58687282       1.69314933       3.11811795      -1.83194717       0.77101967       4.33770257
O        4.34849542       5.79740724       9.80080150       2.75138997       1.86091488      -0.36182022
O        2.28186721      10.88126120       5.61810309      -1.24236240      -0.84301721       2.65346102
O        1.73527311       9.82793341      10.96619230       0.68735042      -0.91559123      -5.19484726
O        8.80633333       7.60823904       5.32795907      -3.17056943      -0.89023135       2.44544598
O        0.99011452       2.25742551      10.05616628       1.09808475      -2.56724271       1.24255219
O        5.03250083       1.63879087       3.60801994       0.52255783       2.10403195      -0.57032772
O        4.46576780       0.82473648       5.97834929       1.15918740       3.14438363       0.39385397
O        7.14039988       0.31695459       4.86598339      -0.17573978      -0.85819478       1.02640821
O        5.33296428       6.93964313       0.70437314      -4.23367487       0.07147871       2.11214220
O        0.26087194       4.96483139       5.21608188       1.83378497      -4.19437456      -0.54675785
O        4.98786345       6.82811483       3.81393373       1.70258232      -1.50911482       4.23893043
O        7.39415676       2.89004824       9.87218859      -2.30006971      -2.15545423       1.69249552
O        1.99793478       7.33686328       9.75009171      -1.39399667      -1.10414027       1.54051068
O        3.04231434       2.24957325       1.38695657       0.65324562       0.31702238       2.06597713
O        4.16041810       2.34485589       8.43362652      -2.62979228       0.11862037      -4.51496835
O        6.17091700       8.78525528       2.53439606       1.60327589       0.75204252       0.82467123
O        9.15295432       9.26273109       3.12059056      -1.87613241      -0.33035605      -1.37273714
O        6.32276846       7.37908314       6.36941661      -0.83720386      -1.80921115      -1.59751675
O        2.82790151       5.90832853       2.29145222      -0.05629102      -0.43439718      -1.40613400
O        1.62047279       4.16017907       8.28775095       1.82357797       1.01321192      -1.37147357
O        4.43241531       9.55140339      10.33619036      -0.62491406      -1.51774662       2.91730105
O       10.54582869       9.83549077       5.31112593       1.52000253       5.69640284       2.44570205
O        9.49853265       1.48568061       6.18729918       1.27397704      -1.38047949      -1.82685235
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.20435184 stress="0.025166343845328943 0.004661486313706669 -0.0058172425180853075 0.004661486313706669 0.0668695840515413 0.020174829585180278 -0.0058172425180853075 0.020174829585180278 0.03789601307481518" free_energy=-2708.20435184 pbc="T T T" config_type=quench 
Hf      10.03317365       0.36184056       8.58380521       0.97261854       4.21383679      -1.93671061
Hf       5.18795186       7.64632983       2.00983946      -0.18234219      -0.84561917       1.36578235
Hf       7.65674156       9.46274864       2.79304207       3.09852225       1.99826290       0.29464474
Hf       5.28535990       7.67825103       9.75378125      -8.26316303       4.79743257      -0.13290212
Hf       3.15877766       4.60587564       0.25406566       1.61866668       0.25355846      -0.78894815
Hf       1.39386093       3.86483123       8.38330138       0.95845102      -1.35726821       2.20756924
Hf       1.35401439       0.93734065       0.01831631       2.61690087       3.09531645      -0.85503826
Hf       3.57993601       7.92654718       6.78140504      -0.03922160       0.23563892      -2.82194750
Hf       7.18495351      10.71436156      11.03342645      -0.60795754      -1.33347924      -3.41577969
Hf       0.85692359       3.26156145       2.43926959       0.39547585      -2.64600896      -2.84356318
Hf       3.67817232      10.84883573       1.58279897      -5.28877614      -0.88569193       0.95987827
Hf       0.67358267       2.41348523       5.70267176      -2.79448009      -1.42024011       1.40819627
Hf      10.16656130       6.44268540       2.38373886      -3.49005644      -2.12605248       2.40108216
Hf       9.82892452       8.28640595       8.61441984       3.53380464       3.06862090      -3.23011690
Hf       4.30405065       2.58742529       3.13051380      -1.79904663      -0.40677595      -1.33887851
Hf       6.87361392       4.34187431       1.22421221      -1.33321574      -0.66127647      -2.11636132
Hf       8.88688523       1.41771083       2.90088417      -1.08580343       1.20101590       1.23655171
Hf       6.94545286       6.07920984       7.71539347       0.96679611      -1.16789657      -2.55030433
Hf       2.73520401      11.10652740       5.01310366      -0.46526266      -3.43085987       0.31079167
Hf       2.96865335       5.23192624       4.78989433       1.43785050       0.96994970      -2.62726407
Hf       1.79228156       7.84268072       2.54524720       2.84089535      -0.32681745      -0.07949496
Hf       0.58358005       6.40365281      10.26316538       3.97429878       2.25896337      -0.71282778
Hf       0.21554757       5.93291107       5.52838548      -6.77041598       0.93623108       5.90567492
Hf       4.69070733       0.38777698       9.48861031      -0.91933835      -1.41570495       0.92314436
Hf      10.80121224       9.52217751       5.07305313      -0.83779869      -0.54252030       0.38961626
Hf       9.82757997       3.76090738       0.11865891      -1.14649053       1.01975553      -3.36961775
Hf       7.89505040       0.20498388       5.84863197      -5.40777817       2.56829785      -1.40206318
Hf      10.48916534       9.73747772       1.00757078       1.16030451       0.17205318      -1.00435924
Hf       7.92550575       4.32000452       5.01637967       4.04391677      -3.10248090      -2.74732219
Hf       7.37298951       7.84005060       5.48893692      -0.25920314       4.79866101      -3.90140350
Hf       7.69106529       2.69463793       8.68081393       1.85422335      -0.61959931       1.86045166
Hf       4.98796253       2.58640963       6.61466445      -3.41892606      -0.48965147      -0.82463370
O        1.36047611      10.35956575       1.02554676      -0.44873807      -0.36555559       1.82394604
O        0.07558090       0.36466050       5.47515898       2.82009141       1.04578990      -0.13197562
O        2.11724636       2.85171997      10.55271938      -0.28555195      -0.25558576       0.67583572
O        3.35280910       8.86189616       1.86242606       3.23556854       1.03942872      -0.60960921
O        3.42867780       7.49972228       8.48623101       2.00595978       0.29857921       3.98379779
O        4.54767570       6.53574789      11.07529986       1.13523693       2.37094324       0.82213283
O        6.62561523       1.46911083       9.70531960      -0.26470314      -2.01350779       0.50181057
O        6.62269365       9.66882971       5.92057031       1.15809313      -1.24010060       0.64285788
O        3.68262872       6.79596049       3.61269515      -0.79038091      -0.96150764       0.26577169
O        5.95809252       2.60615146       2.34938071      -0.34875176       1.86311074      -0.46042706
O        4.91095344       0.24202758       0.32727069       4.03466776       1.06234804       2.10405151
O        0.20223869       4.91432353       1.22257931       0.62048013      -1.53387879       2.27917734
O        5.04638451       4.08079444       0.05227404       0.99589161       0.06998508       0.99268777
O        3.33095309       4.05316969       2.19278517      -1.04757777      -0.39062518       0.21706184
O        7.96897852       0.72371610       1.08091677       1.72137691       0.81793575       1.80439682
O        2.51712751       1.84998168       5.49928145       0.09931255      -0.64740108       0.24689379
O        6.90882246       7.14609253       9.36075537       5.47312256      -3.42711781      -1.56355870
O        6.38429185       3.69614797       7.26003769       1.50432615       2.45912708       1.57021391
O        0.60980882       6.89290590       4.04104598       2.12524015       1.58611935      -7.79499895
O        9.12835711       7.86828214       4.00550544      -1.68926289      -0.08493996      -2.19219255
O        0.78285162       6.80984951       8.19390161      -3.45642708       1.39490735       4.03187808
O        9.56862539       2.24936288       9.58937678      -1.34044101       0.01615532       0.56257102
O        9.07560056       5.61275888       0.98482385      -1.00194538       0.08381037       0.38182225
O        7.87754226       3.92512415      10.30734858      -0.57815567       1.31314760       1.79147064
O       10.67639172       2.26356335       1.02554221       0.97388573      -0.99984421       1.33029097
O        6.25748878       8.45369924       3.59525044      -1.30079101      -1.90306809      -0.09074220
O        9.85835122      10.51433657       2.85332677      -0.28195651       0.34831968      -0.59130814
O        7.14753638       0.15242449       3.56913941       3.01594344      -0.68809743      -0.40334106
O        9.73813705       5.15218718       4.16918727       0.06628843       0.52828481      -0.70654417
O        4.19207138       3.71753180       4.72071517       2.04910514       0.27701839       2.08871633
O       10.86486958       4.87718942       9.68046559      -4.44937670      -3.24778654       0.66142377
O        4.51671862       1.46039053       8.05688784      -0.89226212       1.83926157      -2.53899156
O        2.87675647      11.07136351      10.24292216       0.26457061       0.84651676       0.39461086
O        2.00638428       5.13296961       9.77959594       2.83135240       1.86037118       0.91874559
O        6.80735534       5.85012247       5.23509662      -0.82468167       1.83211328       1.46790420
O        5.96207974       1.14678881       5.81476765      -0.18346998       1.47194833       0.05866855
O        3.74145079       9.82824175       6.44187267      -2.50757560       0.78367931      -1.53511520
O        2.26752335       1.54799474       1.91710352       0.42697268       0.79956460       0.13930967
O       10.85863300       2.28663117       3.77957124       0.49220301       0.57585593      -0.85062418
O        8.25443544       3.28472480       2.26432587       1.15997455       0.65456207      -1.48487784
O        0.39040199       4.36104289       6.84213458       0.50924588       0.18779597      -4.34759230
O        8.83006760       4.32913891       6.54232313      -0.42605186       1.36910733       3.22351571
O       10.43531460       9.97468258       7.20948896      -0.24892069      -1.21846990       3.80992004
O        0.26182118       2.21291720       7.84179501       1.62087665      -1.85233937      -1.94427998
O        8.38796660       7.36610960       7.04432740       0.33656455      -1.41081794       3.72191987
O        8.45800735       2.24933633       4.73309813      -0.69151103      -1.36040320      -0.63055389
O        8.81116315      10.17252963       9.31226439      -1.22860502      -2.40405302       1.46749945
O        3.82813508       0.56566272       3.54407514       1.51958466      -0.93369842      -0.96811782
O        8.50735693       1.42702215       7.39365315       0.05263443      -2.13672027      -0.25836618
O        6.52066261       6.26337280       1.89559640      -0.50920943      -1.85257936      -0.08642448
O        1.60765364       3.98901785       4.03733900      -0.03131279       2.48119921       3.92850426
O        5.61530969       7.37182079       6.96759288       0.21577888      -1.61567393       0.60048818
O        0.18456017       0.05929925       9.97460916      -1.93247969      -1.00900890       0.26473901
O        8.65400969       9.02032897       0.98794691      -0.19159563       0.84073217      -0.23075577
O        2.17799124       6.49216194       0.97400747      -0.70708983       0.39690100       0.80716737
O        5.74526382       9.86380173       9.34461633      -0.10545846      -2.40594927       1.18687464
O        1.64151518       9.67482682       3.69037090      -0.10564478      -0.02670467       2.78277973
O        8.93818949       9.85275154       5.35727780       0.34886368      -1.07040083      -1.32230183
O        0.07321525       7.94913939       1.58997656      -0.76229919      -0.18183748       1.95960324
O        1.94873093       6.63499020       5.97034542       6.28075776      -1.05351740       0.21890039
O       10.89073625       7.83966617       6.18102406      -0.97045206      -0.43186307      -0.38535905
O        6.32104837       9.32128959       1.13633198      -2.29215528      -1.40605053       0.93900372
O       11.00221768       8.51095195      10.51593637      -2.51504944      -1.70508943      -4.55877164
O        3.15485564       3.69928625       7.54213640      -0.04753450       0.50992294      -1.54598037
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.29935054 stress="0.032177459201881274 -0.00027952302772735606 -0.018778451944316377 -0.00027952302772735606 0.037821563461425844 -0.01728647647858625 -0.018778451944316377 -0.01728647647858625 0.054118196330130854" free_energy=-2704.29935054 pbc="T T T" config_type=quench 
Hf      10.54582446       0.94053280       8.31377156       0.34554787       0.60203756      -0.55438236
Hf       5.23910550       7.55985513       2.74245924       1.89388909      -5.25059912       3.10487103
Hf       7.52695671       9.79292692       3.20438327       0.78130884       1.33575229       1.40434622
Hf       5.64359777       7.54567666      10.56597927      -0.70585600      -0.57821805       0.20854809
Hf       3.06488867       4.99044858      10.21483824      -0.49137946      -0.34450626       4.17633303
Hf       1.30075001       4.47855307       7.26362693       1.09733712       0.65060611       0.89168154
Hf       1.88356831       1.22354532      11.10357172       1.26527256       0.14521428      -1.29225555
Hf       3.44947450       7.07506666       7.27804043      -1.72386551       3.44974258       0.11884975
Hf       7.80162225      10.12492103       0.05474344       0.34808624       4.08593408      -0.53065548
Hf       0.51051042       4.37395945       2.11999122       2.74791479      -0.00949291      -1.52482573
Hf       4.16219917       9.99043775       1.93073029      -1.33485819       4.84388889      -2.91341113
Hf       1.35188688       2.46241317       5.20971302      -0.36643532      -0.39982234      -2.74747129
Hf       8.62085069       6.61958325       2.49209656      -3.73354523       0.63267547      -0.20672009
Hf       9.50201426       9.03660452       8.43812657       0.35093787       1.56625530      -2.20079122
Hf       4.98841049       1.94306572       3.40572660       3.95978784       5.19061607       4.80480875
Hf       6.54625992       4.44794555       0.78145243      -2.78711234      -2.13018835       7.11331418
Hf       9.26372587       1.99976106       2.65678317      -1.64856220       1.21764064       0.71205719
Hf       6.34105478       5.55214174       8.29010227      -2.79210157      -5.10848043       3.02579750
Hf       3.29961792      10.31439522       5.10618126       0.60681637       0.29079853       2.60975218
Hf       3.77141298       4.93328418       4.98164953       0.26454325      -2.66587635       2.63674069
Hf       1.79151138       7.55172319       2.20030309       1.63142392       3.08692057      -2.70671310
Hf      10.79580305       6.45502815      10.08239105       2.82223595      -1.34381813       3.85220293
Hf      11.08774469       6.41959169       4.93525030      -1.21064724      -1.47783869      -1.46220624
Hf       5.04960554      10.54567474       9.37555085      -1.35158101       4.89096484      -0.91416439
Hf      10.19448750       9.26400067       5.30700198       0.67452684       0.55096825      -2.12327392
Hf       9.25149208       3.87309946      10.41482069       0.37979304       1.26498883       1.18716710
Hf       7.96039184       0.68778758       5.65276948       0.08644315       2.71776804      -2.07868273
Hf      10.70369447      10.07400609       0.68861231       1.31291471       1.74562484      -1.31181955
Hf       7.75524801       4.39757087       5.47046388       1.94851494       0.14584245      -2.68409051
Hf       6.94712374       7.91197650       5.74752917       0.00847269      -0.10412142      -0.74239003
Hf       7.41073231       2.29002470       8.68016459      -1.33491748      -0.09221416      -1.71910555
Hf       4.44047950       2.43408422       7.37671682      -1.04277630      -2.47055191      -5.20596072
O        0.84534302       0.60423413       1.28495419      -1.40365628      -1.12169146       2.21750821
O        1.90743565       0.62173316       4.96485738       0.14216506      -0.93255026      -0.02932358
O        2.65754724       3.60859519       9.08616769      -0.98538233      -1.49034805      -2.67223060
O        2.97168389       9.36975646       3.33872493       0.23933767      -0.84673300      -1.45324276
O        4.42317274       8.83075137       9.53633743      -0.08711337      -2.88213540       0.07965191
O        3.93596196       8.01524291       1.13599943       0.91693559       0.30555185       1.69877167
O        6.41329702       0.78313131      10.06459179       0.22377485      -2.09170548      -0.21952376
O        5.08717995       7.62984524       6.06241524       1.29894642       0.10575392       1.24561095
O        4.53151233       6.00415354       3.70603743       1.79520694       5.28677920      -4.33115993
O        6.09355658       3.12918757       2.46061189       0.35865583       0.09546217      -0.56285602
O        6.41508165       9.65347319       1.42496195      -3.21708635       0.03862594       1.21767638
O       10.14951090       5.71892431       2.58932910       3.84259964      -2.78334246       1.68506642
O        4.71905273       4.11864776       0.74684346       0.67294145       1.94477400      -3.15926554
O        2.44673209       3.89538489       0.74690022      -3.26446123      -1.28210712      -0.52834837
O        8.38548931       3.07544458       1.26567421       1.07391836       0.58180232       1.83419128
O        4.55702445       0.92811785       5.12697551      -1.19105313      -0.96918585       0.32640734
O        7.10593176       6.76330410       9.61296732       0.85641078      -1.77343202      -0.67711808
O        5.47762515       3.60491509       8.22015837       3.60642345       0.80360092       3.70578904
O        1.25003711       6.21075010       3.19033875      -0.30172436      -4.52949499       3.07385158
O        9.03447345       7.98971535       4.23365323       1.70163689      -0.22792666       0.46284394
O        2.28635704       6.15349761       5.95567089      -1.64514005      -1.05239880      -0.29783815
O        8.88318802       2.10657616      10.02473415       2.80071630      -3.22280776      -3.17466806
O        9.38799979       6.14694137       0.30188731      -0.26450337      -0.60798100      -1.87811571
O        7.23396542       3.62031260      10.37700902      -1.34192185       1.47931398      -4.14450886
O       10.67672217       3.58031511       0.48845947       2.85504600       0.21172295       1.76711557
O        7.14705676       7.65297261       3.52099487      -5.56520432       2.49008751      -0.78375245
O        9.82990420       0.13444518       4.85954733       1.04218223      -0.02110366      -0.14829072
O        7.19445988       0.63151421       3.71953258      -1.15725091      -0.56388610      -1.95508930
O        9.34598865       5.66557774       5.64063887      -0.66762111      -1.58496175      -1.27424325
O        5.42300600       3.79774526       5.22823992       0.54428916      -0.56191505       0.41917312
O       10.47886734       4.93327796       8.87493146       1.08111643      -0.02592852       0.46048415
O        4.07885376       0.59170588       8.04603959       0.45997333      -0.71575340       2.01264038
O        3.22624572      10.75526241       0.02819555       1.13072046       1.13299361       0.37038497
O        2.06623545       6.46678099       8.59524082      -1.48100444      -2.73401351       1.76212133
O        7.00398414       5.86998437       6.68149984       1.20020353       3.48738967      -5.39316198
O        6.39627128       1.50142612       6.92042635       0.61613649       0.24768629       1.02608428
O        2.76348820       8.95411904       6.54875664       1.23787023       1.57881348      -1.73181814
O        4.20087599       0.91056439       2.21721054      -2.60288750      -5.62538294      -3.76184844
O       11.04830824       2.88575812       3.36440033       0.06009877      -0.70970663      -1.84490502
O        7.56318602       5.24213527       3.47350889       1.31622643      -0.05832219       0.83859403
O        0.56456620       4.32458666       5.29147751      -0.17253990       1.70092864       3.62531578
O        8.18132671       3.91844116       7.74332622      -1.86509663      -0.62860500       0.46922104
O       10.81893830      10.35506759       7.46670901      -1.54491844      -2.32447063      -0.66274830
O        0.70454997       2.28966782       7.19899603      -0.82885800       0.72527241       0.41769943
O        7.84563195       8.80714139       7.27962546       0.97597608      -0.89193986       0.53592035
O        8.63620865       2.56853495       4.51262044      -1.45689196       0.47106065       1.45895756
O        9.18295826      10.60865231       9.44397915      -1.52196455      -0.95533320       2.11959333
O        5.44047626       9.44230116       4.38166953       0.26327483      -0.67042172      -3.91938211
O        8.88616658       1.18708942       7.31177913      -0.13617652       0.69983283       1.93665416
O        6.40503623       6.54510531       1.30258973      -0.71571975       1.46827544      -0.72178825
O        2.70656860       3.90880872       3.77394168      -0.98986991      -2.59250682      -0.26666821
O        4.67983975       6.06918708       9.54117959       0.43964672       1.30482791       1.20944765
O        0.29693064       0.28304507      10.00256657       2.31578930       0.85269634       1.69388239
O        9.08319024       0.22112881       1.54377348       0.56336839      -0.62996334       0.19512502
O        1.23821785       6.17917968       0.60622868      -0.52528107       1.04322493      -1.23120928
O        6.94607198       8.98885573       9.99198690      -1.20167497       1.14962606      -0.84387119
O        0.17949775       8.37793407       3.92296820       2.21636002       0.45973789      -0.43378548
O        8.00216929       9.90547155       5.09023271      -1.48930648      -2.39654646       1.98983975
O        1.05630923       8.94630055       1.11592604      -1.97525686       1.25358813      -0.35428275
O        4.27452498       5.37649270       7.22189324       1.49311777      -0.37606189      -1.07898621
O       10.87116836       7.59240856       6.35694868      -0.76786338       2.69452048       2.65030687
O        8.93800455       8.89958087       1.12820648       0.77354957      -0.06488370       0.08582574
O       10.75031740       8.33639809       9.75356099      -0.82970803       0.52254788       0.22392208
O        2.85401731       3.38132355       6.26035759      -0.91960711      -0.62946225       1.79080225
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.09462538 stress="0.06486435293763587 -0.010511277097272195 0.0025928479644932788 -0.010511277097272195 0.07187213324365095 -0.009170038308675339 0.0025928479644932788 -0.009170038308675339 0.07100580732678234" free_energy=-2707.09462538 pbc="T T T" config_type=quench 
Hf      10.75070649       1.14705072       8.16659887      -0.81328464       1.42459103       1.49601688
Hf       5.34319807       6.95160146       2.71519771       0.29369857       0.19592490       1.77103623
Hf       7.60832878      10.00958356       3.03982451      -1.80960994      -0.82864452       1.15750639
Hf       5.69920292       7.29524234      10.35049979       1.67387690      -0.12291468       1.35966732
Hf       3.14576580       4.91337907      10.43558051       4.10441626       2.58526173       1.07305579
Hf       1.07884468       4.46076870       8.08858634       0.76335312      -0.80283472      -2.47880989
Hf       2.34749645       1.92463067      10.76353197       1.35299174      -4.40986235      -0.19466659
Hf       3.47738070       8.39019163       7.33410432       1.30387110      -3.61062194      -0.56885027
Hf       7.56621456      10.76408201      10.88145458       1.21449021       0.56953987       1.31589373
Hf       1.42263718       4.03115263       2.22201615       0.52736768       3.03439994      -1.45875034
Hf       4.19282091      10.30845499       1.68581168       0.17682185       1.14454208      -0.87378157
Hf       1.00550126       2.38056959       4.91803484       1.83942360      -1.40968832       4.69505116
Hf       8.91699425       7.17218945       2.28842979      -2.61967847       0.10058585      -2.31005191
Hf       9.97817774       8.64214778       8.20496090       0.49215705      -0.85465704       1.40152915
Hf       4.83563745       1.75507825       3.54557674       2.88996583       1.46651234       2.48013655
Hf       6.30670518       4.29042777       1.40023490       2.76701823      -0.00567686       0.35218277
Hf       9.33767754       2.02882376       2.75037959      -1.86083782       1.18795069      -1.37924446
Hf       5.91790965       4.47402704       8.14233688       0.61896710       8.66176969       0.23295499
Hf       2.81270138      10.56020776       4.30060702       1.19282595      -1.51876953       2.29312268
Hf       3.45622712       4.81308145       4.92289810       0.58009348       1.87002228       5.42935042
Hf       1.70118408       7.76659865       2.49465759       1.09296933      -1.27681899      -2.18098338
Hf       0.32288439       6.58619665      10.87451124      -4.21252431      -1.50315330      -1.46232315
Hf      10.76591195       6.17653145       4.75598558      -2.00616440       1.84344698       1.22768118
Hf       4.89832567      10.55175148       9.15057000      -2.28025172       0.77873326      -1.50856248
Hf       0.10673469       9.34295955       5.42292703       0.80775475       1.93863234       1.73046135
Hf       9.21779837       3.81647788      10.84363980      -0.63346702       0.76553605      -1.46786750
Hf       8.06437411       0.70702658       5.43481149      -2.53047060      -2.47285013      -1.48819907
Hf      10.66989190      10.21975281       0.74250381      -4.90624831      -1.47278013      -1.00694642
Hf       7.05867126       4.57683059       5.32032263      -2.25244967      -0.26124247       0.40151310
Hf       7.19765181       7.81983504       6.22964488      -2.35868588       0.21004935       1.25303318
Hf       7.40988638       1.95947777       8.60135822      -4.07272507       2.12464028       2.67547923
Hf       4.11236375       1.65340553       6.90547525       0.40037310       2.15686222       2.17696308
O        1.00322702       0.05929847       0.54809338       2.70714858       2.88388088      -0.35150236
O        0.83279767       0.36746067       4.97450104       1.22888796       1.70276132      -1.67821025
O        2.78702476       3.20749367       9.37633104      -0.23434661       3.52526082       0.13331771
O        2.00615269       9.75122444       2.68355198      -0.72335054      -0.39025080       0.08142314
O        3.80608925       8.46782518       9.28779392       0.51658700       2.79055514      -0.28477216
O        3.63463313       8.53561935       1.45145263       1.14734347      -3.11632940       0.17174265
O        6.13389440       0.76793362       9.74815514       4.35387946      -0.86438336       2.54915938
O        5.57812959       8.41796366       7.29471407      -0.21563645       0.50562593      -1.62114370
O        4.79711291       6.41492936       4.67145212       0.99144864      -1.08852018      -2.00815524
O        5.71869428       2.60534829       1.99950425      -1.04843299       0.03343668       0.26237691
O        6.35396579      10.87715713       1.69237159      -0.21082766      -1.56205132      -1.16298103
O       10.73175940       6.38369772       2.64470988       0.70054450      -2.40493120       0.71181960
O        4.84980837       5.46543357       0.80552625      -0.97404309       0.01715525       0.86928082
O        2.88047345       3.48556518       0.99591569      -1.83481680      -0.65131922      -0.58048040
O        8.30655454       3.49572722       1.61325065       1.33187251      -1.26389051      -0.10246341
O        4.10406098       0.59238043       5.29021360      -1.79859532       1.47818839      -0.45575691
O        6.99695060       6.35180918       9.55902861       0.45396434      -0.04617019      -0.06856854
O        5.53053887       2.93684068       8.93888514      -2.66947805      -4.99809976      -0.00659718
O        2.48006037       6.06552420       3.50101801      -1.36630638      -0.73964629      -1.36601348
O        9.22275293       7.52728127       4.37237065      -0.90799618      -0.33431378      -1.80110934
O        3.12540117       6.59864515       7.02521091      -0.79567748       2.80868895       0.16122741
O        8.93783372       1.77530014       9.97156640       1.15002587      -0.92546619      -2.24456363
O        9.22582824       6.12303882       0.29816222       2.62205424      -0.88221145       1.10389130
O        7.37658942       3.50020650      10.10294650       0.98125240       2.14153627       1.04407152
O       10.88521088       3.75699192       0.82761740       3.34815955      -0.30120077       1.58364374
O        6.75939130       8.12996036       3.38131633       1.68770150       1.97196890       0.53758809
O        9.50484654       0.03058442       3.73718433      -2.49284960       1.69254919       0.59401892
O        6.25387210       0.30827639       4.14906512       3.26842560       1.44899154       0.09027913
O        8.74246261       5.20340757       5.22050995       5.41351182       0.65068163      -1.32140858
O        4.78558644       3.35470424       4.80801059       2.91669563      -1.11245861      -2.15131359
O       10.65630023       4.03546118       9.06406309      -0.80523798       0.35679307       0.36377154
O        3.20858375       0.81555034       8.38156319       1.19932312      -1.67061964      -0.33867632
O        3.72165653       0.40126013      11.02042291       0.75731362      -1.33681308       0.48748780
O        1.66439174       5.71272150       9.50382044      -0.02165216      -0.34112459      -0.13171674
O        7.10041250       5.89784148       7.01349695      -0.24927137       0.84977449      -3.54022270
O        5.67334392       0.46633988       7.37360553       0.43480624      -0.12634081       0.93634728
O        1.97730747       9.47521469       6.20292550       0.63279390      -0.62427984      -2.12338988
O        3.39337073       0.80544494       2.71892080      -0.63273734      -1.34350011      -0.36354281
O        0.05951884       3.12416048       3.33564841      -2.94386562      -1.53109826       0.46559172
O        6.71238494       5.17594500       3.23277787      -1.18608466      -0.00130957      -1.55397205
O        1.23849276       5.32881889       5.97389412      -3.10578948      -1.07342639      -0.84422858
O        7.02870530       3.28128984       6.86639334       0.77274065      -1.27738995       0.45430718
O       10.93098121      10.57604190       7.17581557      -1.55868693      -1.31646719       1.74810602
O        0.22589532       2.48020099       6.85531105      -0.03412714      -0.09252036      -0.17921963
O        8.23066007       8.31902636       7.72759327       0.64342036       0.20149254       0.68630898
O        8.05010067       2.50915029       4.29404300       2.01419197      -1.73166066      -0.66990855
O        9.39425348      10.08159210       9.97935746       1.06811582      -0.44345974       0.08560800
O        4.48912153       9.52670755       3.98688290      -2.59757284       0.21897404      -2.22905523
O        8.50781878       1.06325135       7.27929468       2.88513289      -0.71781517      -0.60051006
O        6.78015545       6.96709994       1.29468382       0.17870610      -0.44731341      -0.49105881
O        2.51284939       3.06117280       3.87257209      -0.90461584       1.60049882      -3.59291304
O        4.59633128       6.04523777       9.49475547      -4.07496180      -4.39652341      -0.41689342
O        0.87861321       1.69652087       9.64374034      -2.80792517      -1.43169318      -2.09822540
O        9.13677340       0.57478200       1.12135555       0.36135125       0.85966260       2.03130312
O        1.97205423       6.18683833       0.88222744      -0.57609252      -1.36692833       0.12921608
O        6.25056610       9.41155690      10.37475944      -0.41336679      -0.00650185      -0.51126275
O        0.45093016       8.10561919       3.97123814       1.51608109       0.06303816       0.88895874
O        7.97502960       9.68849635       5.50914637       0.17950009       2.47135833      -1.52625159
O        0.20104154       8.20156082       0.82729673       0.70325479       1.70325159       0.82200265
O        4.54955851       4.77566143       6.94073799       0.19531736      -1.17372764      -1.74089543
O       10.73272552       7.77666083       6.52062173       0.03853975       0.99387045      -1.00359610
O        8.62045560       9.22514135       1.33890578       0.15042087      -1.43588711       2.85478482
O       10.72832088       6.98506658       8.99065458      -0.02799490       2.19123232       1.63339350
O        2.83861503       3.22013888       6.17528631      -3.07421123      -2.10206989       1.53595300
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.05054106 stress="0.04291796864796694 -0.005830044246517569 -0.011102560990509245 -0.005830044246517569 0.058397255505627216 0.008459471224360035 -0.011102560990509245 0.008459471224360035 0.0621160323699563" free_energy=-2713.05054106 pbc="T T T" config_type=quench 
Hf      10.58124349       0.95591287       8.28327067      -6.21733102      -4.75552024       2.85093348
Hf       5.16238732       7.48590957       2.85761044       1.30780017      -1.85603223      -2.27074850
Hf       7.43595131      10.07209539       3.16590416      -0.27244613      -0.74990662      -2.64086206
Hf       5.49650316       7.56018269      10.57627404       0.55670111       0.40886162      -3.01135374
Hf       3.19325167       4.60548433      10.32786171      -0.51993488      -2.45336265      -2.41631658
Hf       1.20939761       4.39088444       7.38858285      -0.78659839      -0.55830570       1.16622476
Hf       1.70372279       1.39930533       0.24627805       0.83943299       1.09949897      -1.49265338
Hf       3.53738249       7.29068153       7.59994182      -0.94927071       2.36589398      -3.26135017
Hf       7.73755105      10.40175617       0.09570849      -0.09928998       1.25335043      -3.31704839
Hf       0.50109757       4.07047323       1.93672095       0.07605129       1.70308106       1.52390516
Hf       4.18824078      10.23677911       1.57797825       1.32249630       1.01639365       3.72973058
Hf       1.40082348       2.33738772       4.89581218       0.54033124       0.58924769       0.04549044
Hf       8.63688454       6.73278966       2.24374710      -1.08000894      -1.17543880       4.46317043
Hf       9.41077017       9.01406229       8.32152696      -0.05743853       0.36710451      -3.35541701
Hf       4.93590919       2.01289977       3.61400837      -0.63689144      -4.00977315      -2.31144588
Hf       6.36148927       4.25582958       0.81053613       5.91302842       0.32259019       6.81199771
Hf       9.15887067       1.75503704       2.82063294      -1.26163647       5.51808046      -1.64483559
Hf       6.38543891       5.40512122       8.34884304       0.76242078      -0.30324907      -0.29616209
Hf       3.40877680      10.25900766       5.18430308      -0.82856567       1.08602514      -1.30531491
Hf       3.72418013       4.71738184       4.85618756       0.80930499       2.54687960      -1.24872629
Hf       1.57854361       7.56866385       2.48944945       1.80227966      -0.52388204       0.66593857
Hf       0.09188411       6.55426180      10.24921983       2.06781719      -2.13984260      -0.09688280
Hf       0.23946333       6.34645886       4.95906898      -2.15588759      -1.06711769       1.25155806
Hf       4.78204962      10.69580711       9.55874781       1.17959569      -0.87108064      -1.65855807
Hf      10.17344544       9.18358716       5.24891877       1.99004052       0.79342832      -2.05934110
Hf       9.60235998       3.82229293      10.70649253      -1.29128485       0.59488751      -0.23653530
Hf       7.88232777       0.85745841       5.40940900      -2.30901197       3.84653544       1.52429854
Hf      10.75133839      10.25324193       0.60583904      -1.22833041       0.21029015      -2.17822229
Hf       7.99433047       4.62379897       5.51711192       0.90867281      -0.36520942      -3.01941617
Hf       6.83823966       7.86979252       5.71839171       6.30205203      -2.17916140      -2.95977912
Hf       7.30092888       2.46915503       8.64334882       2.92943704       0.31608280       0.58353530
Hf       4.53249867       2.33145238       7.08779550       0.11287612      -2.18764915      -0.11356022
O        0.79524047       0.43022865       1.52397612      -0.52524758      -0.60669351       0.29827876
O        1.64817406       0.48921289       5.11899419       0.74710956      -0.77977858      -0.00588739
O        3.28383376       3.06554123       9.16201450      -1.70966691       1.67461948       1.12869458
O        3.37919193       8.14310885       3.15999503      -3.39431702       1.65590409       0.63899154
O        3.88430393       8.60494835       9.31123307       1.13360947       1.63709343       0.33147228
O        4.28825516       8.15432076       1.00392523       0.73860070       0.72883747      -0.53258296
O        6.43804884       0.63214322      10.38887504       0.19232756       0.48467008      -1.47921365
O        5.35478897       8.27663656       6.42791646      -6.36358794       1.51118531       2.64851327
O        4.61343400       5.72175103       3.07749944      -1.56463709      -1.30994576       3.75774255
O        5.45648401       3.25283026       2.30145243       0.84231587       0.85033169      -2.98557595
O        6.30324100       9.88841126       1.16723407      -3.31283284       0.03976991       3.78433495
O       10.29548900       5.59588398       2.68243557       1.70319943       0.40135238      -0.52501814
O        5.23093990       4.40757619      10.59420070      -5.12288477       1.33744817      -3.01994421
O        2.01007482       3.54123298       0.58460926       0.98297304      -0.67383652       0.36136933
O        8.49655033       3.58833864       1.65211652       0.51462546      -0.79568398      -1.30019252
O        4.44424035       0.79313640       5.36249417      -0.30579962       0.60861833       1.67417405
O        7.20693148       6.55745862       9.68807793      -2.27523359       0.28423089      -0.19185993
O        5.53293284       3.44799066       8.28118381       1.35126993       1.37692479       0.27473552
O        1.92612384       5.59740369       3.47333384      -1.96479764       0.35071715       0.73239060
O        9.58765557       8.01235665       3.78023957      -0.88089400      -0.11597466      -0.36514620
O        1.96717853       6.09144251       6.21313575      -1.09634362      -0.67436285       0.74861354
O        9.34071219       2.40150547       9.52518872       0.23365991      -5.19007584      -3.89614308
O        9.68713247       5.81687361       0.05311621       0.16065344       2.22273939       1.66691384
O        7.76243793       3.97613217      10.16023309      -4.57572340       0.47869489       1.01963218
O       10.86647549       2.62030972       0.56183722       1.80748053       0.45017960       1.94400455
O        7.07963313       8.03468950       3.42939056      -1.57030834       0.63355841       0.56068751
O        9.27924112       0.23878123       3.91936763       0.95007415      -2.87294251       1.80467261
O        6.87511231       0.81508283       3.24457392      -0.45291826       1.50670799      -0.07669662
O        9.33337543       5.87184408       5.27345822       3.38312380       0.18746130       0.96858874
O        5.42471910       3.17128469       5.02654205      -1.43984605       3.27323314       3.41522901
O       10.88196252       4.70168321       9.24022375       0.12615666       1.15715267       0.12241089
O        4.24356591       0.71685151       8.10131030      -0.64465772      -0.97059722       0.98264363
O        3.74757218       0.29717933      11.07429864      -1.60373086      -0.68987507      -0.06126493
O        2.02084288       5.55633967       8.95568718       0.40625112       1.72282664       0.13986049
O        7.16324945       6.01588638       6.62859612      -2.03357369       1.57154515      -0.05016209
O        6.54177665       1.35213246       7.31609402      -0.81435333      -0.25539023      -2.52969141
O        2.92389424       9.15965307       6.63666508       0.51699687      -0.66895590       0.05260067
O        3.44614650       0.81077794       2.50936444       0.70993325      -1.76493862      -1.47682921
O        0.07329545       2.71772375       3.41703070      -0.20128243       0.00469079      -1.53121236
O        7.55040219       5.52028375       3.67010569       0.66182213       0.89685689      -0.97735786
O        0.06548928       4.18790900       5.74648408       2.31477469       0.36979262       0.73943657
O        7.95878571       3.98538163       7.53269701      -0.69370551      -0.95674631       0.03525616
O       10.30677533      10.35507537       7.03531586       0.30307514      -2.09104782       1.28979111
O        0.47081494       2.17611064       7.69586790       5.62819703       6.38681761      -3.38433333
O        7.99181298       8.34669298       7.11837404       1.90575346       1.51878115       1.13999276
O        8.14489492       2.65237087       4.42153706       1.26094915      -0.19022699       0.59015196
O        9.31563948      10.31460704       9.71347609      -1.78631878       1.39767573       2.16220698
O        5.02510131      10.18365824       3.58827055      -0.18241215      -2.45580448      -1.56045359
O        9.00755147       1.09918298       6.79985452       1.83702391       1.59978544       2.60669054
O        6.29503653       6.39478078       1.42453321       1.41887638       0.09983936      -2.93475410
O        3.03291538       2.87196008       3.85415603      -1.12034431       1.83476311       1.34146943
O        4.49223982       6.37746147       8.95018114       3.36684864      -2.48110423       3.59644689
O        0.63085366       0.04218265       9.89002317       0.53686707       2.12164267       2.99404057
O        8.89284768       0.48453856       1.31853694       0.48545367      -1.06645670      -1.10655571
O        1.51704122       6.24545270       0.82493286      -1.64469305      -0.24654874      -1.31874788
O        6.38782622       9.18372523       9.88059299      -0.13340455       0.05975475       0.42598361
O        0.92525370       8.46156005       4.28964547      -0.45082247      -1.31165766      -1.46564986
O        7.41611351      10.13713072       5.07440635       0.06966269      -3.62705414       1.83664299
O        0.80629755       8.88863098       1.10897604       0.43365465      -1.23913578       0.83697015
O        4.57694167       5.88549184       6.48628091      -1.32834149      -1.77802746      -1.43324818
O       10.74046659       7.87626324       6.36635719       0.14555210      -2.12298708       1.15193081
O        8.78619019       9.02375638       1.40004941       0.52941405      -0.08997790      -0.69677299
O       10.73365665       8.31958750       9.44725794       1.73961236      -3.41432922       1.65399587
O        2.73029821       3.46805905       6.35865999       0.32836974      -0.83874689      -0.27452071
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.66363731 stress="0.029427398401593256 0.003758559338478646 0.01954068795134924 0.003758559338478646 0.0537029212715872 -9.461424416760532e-05 0.01954068795134924 -9.461424416760532e-05 0.05276698447127909" free_energy=-2708.66363731 pbc="T T T" config_type=quench 
Hf       9.89659974       0.72173465       8.52139190       1.92080943      -2.28844392      -1.31250679
Hf       5.27655973       7.16580315       2.60465463       1.33930102       2.00222077      -2.22969670
Hf       7.99190684       9.29688732       2.52532821      -2.83892219       2.87659385       0.01335178
Hf       5.72436338       7.96470828      10.30378044      -2.07206228       0.91017877      -1.32089747
Hf       3.03269568       4.40796195       0.46179374       0.39398141       0.38140664      -2.43154772
Hf       1.46013584       4.13912845       8.76465329       2.47860645       0.40044151       0.61805598
Hf       1.32257281       0.91402834      10.87680803       1.64142890       3.79331330       2.78784177
Hf       3.65894998       7.92525461       6.87853505      -0.72710602      -2.57312622       1.41251025
Hf       7.38247178      10.80319780      10.74198841      -1.73400193      -0.80634003       1.96451181
Hf       1.04444043       2.79242073       2.59806106      -1.52693985       1.15673740       1.76529263
Hf       3.73734239      10.93874428       1.39189381      -0.66490251      -2.46926703      -0.21467281
Hf       1.01081303       2.42397649       6.07430203       0.95837568      -0.31172725      -2.51249621
Hf       9.93282705       6.22287493       2.51946550       0.31077050       2.27976852      -0.83107872
Hf       9.82864284       8.49707660       7.73097803       1.32945940      -2.10263478       3.06039686
Hf       4.71415215       2.13550314       3.50270066      -1.50094938       0.59838758       2.99067657
Hf       6.57974804       4.15464581       1.06745672       2.71767053      -5.37638292      -1.11032723
Hf       8.88085525       1.60829187       3.08648510      -2.26279204      -0.93628904      -3.73243440
Hf       6.60606289       5.86074558       7.36214270      -1.28004326       7.10252681       2.72536488
Hf       2.72386336      10.64166114       4.89821371      -3.31889151       1.80139116       0.54005141
Hf       3.39907949       5.03112907       4.32421722      -4.32041074       0.86771531       0.38706708
Hf       1.98572809       8.13943475       2.36758061      -2.78589592      -1.94192805      -1.34880396
Hf       0.83133738       7.06420329      10.52514384      -0.67474216      -2.48668851      -5.49145024
Hf       0.29076237       5.84192100       5.43761589       2.85771620       4.69272818      -1.23710111
Hf       4.47886819       0.18667402       9.42024632       5.33617097       1.54368229      -1.42350701
Hf      10.80306573       9.54552036       4.86132484      -1.29608584      -0.54849104       0.08277288
Hf       9.71910154       3.78997987      11.05870909      -0.39192026      -1.45139390       2.72817233
Hf       7.15273008       0.15436062       6.08728602       1.05106226       2.55547107      -1.65882421
Hf      10.22197918       9.55755333       0.74909560       4.26581612      -0.02000886      -1.48833315
Hf       8.22127333       4.58128255       5.18529664       0.55028176      -1.26581072      -2.02376566
Hf       7.08546662       8.33892369       5.32838126      -0.08934572      -2.42100106       0.22142148
Hf       7.60483395       3.09340745       8.71770191       0.83774702       0.53962789       1.77047022
Hf       4.53325297       2.82302081       6.91367583      -0.92163301       0.77494662       0.13833876
O        1.48421244      10.12729634       1.27142583       0.07604773       0.14391398      -0.07111870
O        0.58369856       0.03092953       5.47248365       2.08086762       1.24667149       0.19262200
O        2.14199885       2.95238136      10.33056058      -0.44625417      -0.13305342      -0.07720633
O        3.59120690       8.98991138       2.06834130       3.19036293       2.37869519      -0.59853013
O        4.09805921       7.74579829       8.67364067       0.61515154       1.10206858       0.18759800
O        4.89380729       7.26215054       0.77282665       0.21623288      -0.37356163      -0.79163543
O        6.54496247       1.73643050       9.45978064      -0.35586406      -2.24359735      -0.79134970
O        5.99560162       9.74714303       6.25916377       1.80726455      -0.12924513      -0.55150720
O        3.51888846       6.82125935       3.33219901      -0.43868563      -1.39020177       1.28892878
O        5.84263431       2.08001139       2.16952163       1.20718492       0.99324795       0.00608433
O        5.27605068       0.68343871       0.34166887      -1.95901450      -2.38236505      -2.53062411
O        0.98428103       4.63954447       1.84431835       0.78842796      -1.04955229      -0.97491374
O        4.90258880       3.68850153       0.22175982      -2.71678008       1.97715525      -0.03323381
O        3.80480212       3.96597213       2.65753492      -0.62629973      -0.65743008       0.06512255
O        8.96738682       0.07840396       1.63226362      -1.90534397      -0.59517454      -2.22837076
O        2.27356088       1.79480250       4.39304816       1.02248336      -1.23336933       1.67649165
O        6.20795848       6.42580083       9.52973220       1.62480899      -1.27515421      -1.65061763
O        5.60160650       4.29964023       7.92053763      -2.57422212      -4.93325231      -0.05342710
O        0.42345780       6.75186449       3.57000156       1.41670891       0.59713497       0.57438074
O        8.22644704       7.63181514       3.51465466       2.93262851      -1.14586797      -0.67669687
O        0.71050942       7.06334069       8.43721776      -0.60153540       1.11898174       0.72045975
O        9.59736066       2.80270262       9.23725219      -1.60861224      -1.47169145       0.58078277
O        8.86664501       5.02772176       1.36473058       3.02768800       1.07875838      -0.39808746
O        7.72102259       4.11734242      10.51337478       0.21166731       0.01264946      -3.37338915
O       10.94727053       2.31595057       1.07583747      -1.16415309       0.95582243      -1.98050355
O        6.19432349       8.72370867       3.54068516      -0.83097759       0.17550417       1.48013013
O        9.92057349       9.72432845       3.09437401       1.55973520      -1.89453035      -0.00083411
O        8.01603286       0.00589036       4.32456544      -1.06702831       0.31127575      -0.32754108
O        9.72133301       5.29567799       4.16405588      -0.62992992      -1.20539646       2.03566872
O        4.91466508       4.18976838       5.13699449      -0.05982586      -2.51360362       1.53699112
O        0.13996256       4.88143755       9.79753826      -4.35750261       1.53430663       4.51109594
O        4.00732261       0.89505603       7.65125596       1.12490082       3.41866494      -0.01456993
O        2.91220049      11.02354687      10.33592378      -1.19382138      -1.14230424       1.20391922
O        2.79798964       5.29776130       9.42507371      -0.15224346      -0.96815751       2.50011030
O        7.26925982       6.24752678       5.42811352       0.95388397      -1.62655528      -1.54008610
O        5.70358301       1.45151717       5.40171203      -1.06840251       1.44053225       0.67562823
O        3.18136676       9.74510316       6.59618720      -0.16681214       0.41589083      -1.83009604
O        2.11136111       1.65380440       1.45687104       3.81470155      -1.71797211       0.42218512
O       10.54341394       2.07309016       3.74353098       2.71437714       0.95819757       0.94970060
O        8.21470697       2.64058259       1.25172188       0.72386729      -0.26471092       0.51048150
O        0.15712236       4.16037122       6.19294162      -3.72227697      -2.67145305       3.81913497
O        7.77056832       4.39971782       7.11355998       3.40549589      -2.62184326      -0.90539597
O       10.88207082      10.12338021       8.05561860      -1.06915971       2.14030565       0.18722801
O        0.48307439       1.78970698       7.85959738      -0.68707007      -0.35573948       0.65718546
O        8.17177769       7.15540741       7.69805595      -0.22809060       0.99972663      -0.73916050
O        7.99207245       3.12205374       3.91835630      -1.43098618       1.32353182       1.84484361
O        8.59978330      10.04726871       9.38181642      -0.63977482       3.03982626       0.13911264
O        3.88451575       0.11870623       3.30557093       1.32194612       1.74507417       0.85588867
O        8.43365107       1.42019877       7.12427584       0.02633332      -0.61707923       1.93264206
O        6.58409691       5.73941956       1.99567076      -1.92566610       2.23349292       2.90270114
O        1.61881912       4.15853551       4.57538463       1.15266876      -0.12524864      -2.37433672
O        5.45904138       7.30026965       6.10428566      -2.09828590       0.10428894       1.10843225
O       10.93686635      11.07160343      10.64740199      -4.52286811      -1.16404592      -2.16951949
O        8.41517137       8.94080372       0.63297239       0.03590128      -1.02032068       0.41253777
O        2.33854834       6.89139385       0.70939412       1.28184788      -1.52750456      -0.04956155
O        5.88446519       9.87992633       9.15476404      -0.44524834       0.61226046       2.78716199
O        1.58627458       9.23833904       4.15877121       1.66883419      -0.41971698      -0.29337930
O        9.20432966       9.63456464       6.14470600      -4.24319982       0.89664812      -0.01689900
O        0.26016084       7.65220309       1.24351596      -3.35367744       1.60109868       2.86680709
O        2.14896962       6.16164244       5.99450477       2.77894479       1.72139066      -0.42586370
O       10.58801166       7.83592565       6.00900047       1.74513041      -2.20313256      -0.90381130
O        6.31336495       9.57534525       1.11178110      -0.11396865       0.85778527      -1.57911348
O       10.25716461       8.10076714      10.34191733       0.72435178       1.50663230      -0.65288650
O        2.47826908       3.49271834       7.18926218       3.57058285      -2.84630637      -2.86664395
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.03706923 stress="0.04584757878524151 0.004158018537727498 -0.0008256195183646511 0.004158018537727498 0.04980812382604454 -0.0034717617507254543 -0.0008256195183646511 -0.0034717617507254543 0.06318237149750326" free_energy=-2714.03706923 pbc="T T T" config_type=quench 
Hf      10.38222627       0.75884311       8.63796495       1.35955966       1.06868489      -1.05887773
Hf       5.42282562       6.37719378       3.37094669      -0.51436922       2.43216801      -1.33466001
Hf       7.91204926       9.44879509       3.07596140       1.89071668      -0.59705728       3.19159168
Hf       6.14129681       7.73157938       0.20073097      -4.57445653       0.40341727      -1.11683821
Hf       4.63300911       4.55230337      10.78370777      -5.79163600       3.07395805      -6.92345759
Hf       1.47165787       3.85217958       8.71844122       1.57621700       0.38927495      -1.42909497
Hf       2.08751199       1.53704474      11.09540779       0.76952509       1.38301529      -0.02913861
Hf       2.33058623       8.98697947       7.46073245       0.28726742      -0.12431398      -2.26253549
Hf       8.55408650      11.10613464       0.15514991      -1.11470270      -1.17332683      -1.49374489
Hf       0.84596604       4.41361416       1.55773181      -2.56355280       1.09173101       1.50719395
Hf       3.60436749      10.04882974       0.84823139       2.67617806      -0.08328374       1.82862589
Hf       2.16953018       3.18339641       4.67026241       1.34864270      -0.05689408       2.44768390
Hf       8.91913765       7.09896021       0.55778825       4.82980779      -4.41772383      -2.86163827
Hf       8.09767507       8.54605452       8.29130142      -2.97046475       2.72285532      -2.71015076
Hf       5.00377790       0.57875178       3.42511788       4.25533929      -2.51401861       2.65627993
Hf       6.41873209       3.66624998       1.83690828      -0.25039369      -1.31973182       1.17523841
Hf       9.74966652       1.54889121       3.51520336       2.24668550       0.55862218       1.69791145
Hf       5.34773989       5.96882137       7.54548062       1.14038748      -2.41168057       1.61094676
Hf       2.10785917      10.93611871       4.28073457      -0.86863122      -1.13321429       0.82756646
Hf       3.11740919       6.39282177       5.76345628       0.42910493      -2.32838091      -0.44328571
Hf       2.05698078       7.53481352       2.48164118      -0.22662406      -2.14890270       0.69585574
Hf       1.08930096       6.53451664       9.96802681       2.67967413      -3.17687402      -1.95409818
Hf      10.65571598       5.88539154       4.87625184      -2.66189036       0.46231588       1.44853960
Hf       5.19898739      10.71339899       9.09696441       3.20589868      -0.93982370       4.94172480
Hf      10.09771759       9.10264184       5.93109046      -0.47831680       0.67787142      -3.32296319
Hf       9.62549901       3.43734578      11.09984786      -1.02938265       0.95388028      -2.15145404
Hf       7.74237454       0.75112970       6.29068410       1.89218186      -1.17792662      -1.71529130
Hf       0.67934263       9.41511282      10.64306633      -0.64235824      -0.34104345       2.98836664
Hf       7.40983695       3.95507633       5.25653900      -1.54306756       1.11534998       2.38074264
Hf       5.80910977       8.88597609       5.64739939       0.00073529      -0.85440436       0.94129182
Hf       6.95447383       2.72610605       9.18940488       1.99544529       0.63433261      -2.60163836
Hf       4.56268778       1.38886438       6.79731204      -3.21192804       2.34481269      -3.95939561
O        0.96901748      11.05116795       9.78268368       0.02386393       3.79060304      -2.61486773
O        0.90757317       1.48317156       4.16735155      -1.49591307      -0.77770890      -1.03751862
O        6.31636250       3.60806825      10.90834291      -0.85148809      -0.34315727      -1.07655574
O        1.78022816      10.80309339       1.02019767      -1.67088241       2.55327636      -1.56637183
O        4.21347277       7.78363561       6.83830819      -2.43920209       3.22152076      -0.41424696
O        4.77541062       7.70507348       1.61889820       1.26342814       1.17828335      -2.80333360
O        6.87651906       0.90618031      10.18511875       0.96856575       1.28088701       0.07566563
O        4.28432537       9.90108579       4.81585241       1.60141840       0.45285507       1.83707611
O        6.45576069       4.61765692       3.52411660       1.13212266      -0.36416625       1.35873198
O        5.15197791       2.38213818       2.98848238       2.04597595       2.75328356      -2.78291423
O        5.31876848      10.44260138       1.88289343       2.59904951      -0.67763386      -1.86787902
O        0.30076779       5.95031679       3.09344077       0.16084944       1.49987731       0.55012385
O        4.57986702       4.96421904       1.41503928       0.82182654      -0.64033544       2.99308100
O        2.03357439       3.00537727       1.49397283       3.58546300      -3.50617906      -1.05295212
O        8.21846349       2.96945209       1.28895841      -2.10582273      -1.24563605       1.75210531
O        3.20403628       1.22660318       5.12297707       2.14054890      -0.30760152      -0.80958156
O        6.43486935       7.53867590       7.41613706       4.41011758       4.11259904       0.22553692
O        5.10473752       2.42073936       8.17114146       2.21308001      -0.41100222       4.20345653
O        3.73332418       7.35563266       3.62005402      -1.81346682      -1.04956427       1.62440908
O        9.65109543       8.50542591       3.98122680      -2.07178505       1.26599164      -0.96397780
O        1.59736597       7.42658378       6.58273481       0.80272093       0.24112993      -1.16669478
O        9.82069995       1.33952247      10.45732434      -1.16486159      -0.63004094       0.67777686
O        9.71816230       5.17524878       0.78015408      -0.40059631       1.82562549       0.36125374
O        8.73170255       3.91462033       9.35126632      -1.64595224      -1.96712579       2.77945599
O        0.53077296       3.63209098      10.60492200       0.05956887      -0.15849808       0.38149758
O        6.58967738       8.06254506       4.01086342       0.07021708      -0.07518378      -1.07071451
O        9.52961313       0.12551651       4.97475273      -0.42967979       0.70383394       0.03970228
O        6.90327943      10.84218374       3.99063276      -0.46464434       0.06379793       1.38187807
O        8.67865143       5.33091586       5.12728663       1.69742279       0.00482211      -0.81799230
O        6.24886144       2.03452030       5.75732700       0.24921333      -2.06660443      -0.26887412
O        0.43279801       5.47869868       8.35335330       0.75629872       0.36973287       2.33752083
O        3.77544229      10.92416083       7.84265606      -1.31944131      -1.20297133      -1.05401176
O        3.84447861       0.61862131      10.80731297      -0.12125280      -0.83681038      -0.51857146
O        2.91788370       5.58066119       9.68963152      -2.95178336      -0.21322767       2.57177479
O        5.27672912       6.18366640       5.39965616      -0.22583790      -0.23709239      -1.19972767
O        6.49072942      10.73295555       7.45787330      -2.42498340       1.65364570      -1.05059448
O        1.30997959      10.16366660       6.15976140       0.47862190      -1.21901117       0.86501213
O        3.44911217       0.00582971       2.73979924      -6.73502495      -0.59961410      -1.38450863
O       10.69988974       2.99599619       2.19119403      -1.93257465      -1.45243892       0.71348759
O        6.76166776       6.20079943       1.38159493       2.38991882       0.58932581      -1.30960079
O        0.66195290       4.37053037       5.03722558      -1.81521089      -0.85646244       2.07356759
O        6.39158030       4.24267465       7.23423267       1.95471006       0.98573205      -0.80764963
O        9.88224266      10.03684076       7.65155808      -0.22572647       1.95620787       2.71117159
O        0.30174213       2.37478808       8.10313968      -0.76377668      -2.44883537       0.58032477
O        6.97236162       9.65500223       9.68676159       2.23530413      -1.60068264      -0.23896212
O        8.83540514       2.61560774       4.99972992      -0.90967710      -1.02153343      -1.69334460
O        9.87402142       9.77297971      10.40375750      -2.11293574       2.43282598       1.29594744
O        2.11526703       8.56778435       0.79592313       0.63510618      -1.08965252      -0.63132185
O        8.39532102       1.88250789       7.81730777       0.05187831      -2.77927107      -0.29607970
O        8.42416091       7.53420850       9.75357121      -0.06211206      -3.61908806       4.11074443
O        2.70803766       5.00472425       4.07892462       1.74883922       0.19634512       0.35852795
O        5.26109880       6.28397002       9.61109705       2.03260721      -1.13635266       2.94456802
O        2.97291615       3.00961185       9.70719286       0.12932480      -1.52963722       2.38594049
O        8.89520500       0.11129927       2.24116329      -0.01311653      -0.02255501      -2.12956462
O        1.17320652       6.18204716       0.90698082       3.53434287       0.05739528      -0.50842069
O        4.70585337       8.98120041      10.03137192      -1.54453883       1.92077182       1.40586569
O        1.63340579       8.98881764       3.61057530      -0.64817281       0.60315925      -0.37425314
O        7.99437690       9.42347258       6.22752548      -0.35509933      -0.37320103      -0.94903073
O       10.76187409       7.38562617      10.99071631      -2.54404871       3.16165585       0.41996672
O        3.57197135       5.28754816       7.43651257      -1.34958990       2.07717260      -2.56717904
O        9.92853215       7.30497730       6.48725091       0.65407643       0.34683142      -0.26423314
O        8.05723728       8.70249711       1.14168485      -1.97001349       2.00205716       1.16730510
O        1.23469225       8.35924955       9.07154514       1.36835972       0.81903239      -0.60048712
O        3.12944849       3.26548869       6.44734040      -1.37722201      -2.17509144      -1.26275669
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2720.08341076 stress="0.07891347714640176 -0.012562130478442695 -0.0014956662822875717 -0.012562130478442695 0.07419396461461586 -0.02017411816548709 -0.0014956662822875717 -0.02017411816548709 0.04956423267513954" free_energy=-2720.08341076 pbc="T T T" config_type=quench 
Hf       9.98402012       0.82974702       8.50317467       4.51426859      -0.47019844      -0.07034942
Hf       5.76645672       6.77837350       3.42216664      -4.77414930      -0.42950410      -1.16792422
Hf       8.41338164       9.54560155       3.05448460      -0.54271471      -0.31873269       8.61257956
Hf       5.83808195       6.92989607       0.05386329       0.13711991       3.70547133      -0.96315139
Hf       3.45058779       4.80811556       0.17089908       0.94927007      -1.57550330      -3.25827517
Hf       1.57909643       3.76652706       8.22571851       0.37972801      -1.98793155       0.16132488
Hf       1.87421278       1.87366241       0.23278435      -0.42142009       1.13656537      -1.37651361
Hf       2.35516310       9.29947845       7.68715016       0.57130916       1.99078662       0.87489874
Hf       7.97265529      10.84788994       0.23675180      -0.79244073       2.39239562      -1.89441518
Hf       0.67925900       4.48273756       1.76331760      -0.15498944      -4.43412463       0.21868121
Hf       4.44099332       9.71369157       0.90477433      -2.03037394      -2.39686444       3.49500077
Hf       2.25487070       2.47549601       5.05024288      -0.55033781       4.37263278      -2.58189465
Hf       8.96484156       7.17217079       0.50154586       0.31030224       0.62220381      -1.64015867
Hf       8.10989309       8.99688338       8.00964045       1.36027836      -1.47722741       2.80055544
Hf       5.39191464       0.56985587       3.21503281      -1.02853448       3.24121493      -0.00677321
Hf       6.27028716       3.81171781       1.63133915       0.89296745      -1.73631055       0.29365087
Hf       9.99654703       1.31385262       3.33155422       1.83829873       3.30371495       1.28640030
Hf       5.40925350       6.21597157       7.72948308      -1.39802263      -3.11435161      -1.37717494
Hf       2.44306032      10.60945337       4.18387368      -1.26852387      -0.96213236      -1.50317289
Hf       2.82591428       5.75404599       5.38413281       0.89841128       1.30544246      -2.73466950
Hf       1.64438267       7.58796072       2.10637478       1.51523048       0.44928305       1.16953336
Hf       0.90590262       6.79811466       9.86513528       1.31418602      -3.85080182       1.41120823
Hf      10.65476208       5.87415153       6.66569347       0.47210320       1.15524501       0.06809166
Hf       5.17083982      10.81820399       9.55974526       2.22428132       3.18453550      -3.69162313
Hf      10.55712079       9.10306981       5.61429414      -0.23271253      -0.89294064      -0.19817502
Hf       9.25452451       3.62733180      10.87639216       0.77158331       0.63958071       2.99297890
Hf       7.82129921       0.55213270       5.82151139      -1.03905631       0.49323515      -0.93070496
Hf       0.62549812       9.97746565      10.81627553       0.00879855       0.20885626      -2.75003963
Hf       7.59069847       4.07563850       5.19948555      -2.31195613      -0.31470104       0.96784980
Hf       5.83098688       8.88448681       5.68343498       1.65281105      -2.52060052       0.26723367
Hf       7.19552275       2.64253094       8.76210492      -2.45706417       0.28702852       2.75445102
Hf       4.61863992       0.86094513       6.61285839      -0.03092286       3.97150280       0.04113446
O        1.04215442       0.12154006       9.18890460      -1.41820982      -1.77224182       1.98024719
O        0.87905973       1.09726374       4.03529590       2.33114052      -2.46692410       1.02981497
O        4.97677305       3.51653381       0.24770746      -0.46101725       1.63075041       0.12681909
O        0.85438433       0.31353119       0.85907387      -0.17399376      -0.30123041       1.19306131
O        3.54315722       8.08009263       7.06174845       1.16825495       0.03211313       0.44345512
O        5.39655653       8.28375695       2.08074070      -0.26288234       0.67706614      -1.59292081
O        6.62163412       1.43879632      10.55756620       1.71918174      -1.69125818      -0.60755934
O        4.72548602      10.18672710       4.76328569      -2.26569759      -0.11466520      -0.79899917
O        6.56649803       4.95652473       3.55129827       1.17102968      -1.55478560       0.76598142
O        5.22774686       2.69180310       2.76798791       2.16125859      -2.47481481      -0.30422801
O        6.15281862      10.88222443       1.45376475       1.30499181      -0.64351778      -0.50139939
O        1.01327665       5.89504920       2.88101938      -0.79468341       2.28912810       1.68322184
O        4.65536429       5.98953032       1.19293191      -1.01219081      -1.64708981       1.48643433
O        2.47774881       3.35217132       1.36801081      -0.43779180       2.20879168      -0.29823209
O        8.48623045       3.14102794       1.51972687      -1.70499586       0.49223045       0.15919992
O        3.74895083       1.29151122       4.74264216      -1.36044708      -1.53925141      -1.53828651
O        6.51397840       7.90459120       7.80934455       0.22960958       1.20028280      -1.72053258
O        5.55107110       1.53078650       8.26044321       0.27281586      -0.00000566       0.96557653
O        3.44698677       6.84012925       3.66944758      -0.37076259       0.07039746      -0.55750828
O        9.70153876       8.26386606       3.74216833       1.31053141       1.77905868       2.21758981
O        1.09147357       7.29132976       5.68733701      -2.48207606      -0.85171984       1.58437361
O        9.15047537       2.11575786       9.73492024      -1.11179930      -1.82640587      -0.59105895
O        9.91812309       5.51643704      11.03990461       1.17531376       1.47862784       2.43614906
O        7.58815188       4.13629840      10.13382971      -1.66729123      -0.06013233      -1.32981715
O        0.07881548       2.99316270       0.36822731       1.46842483      -0.48877123      -1.27429586
O        7.13511176       7.76635562       4.12431719       0.66329176       3.97154658       1.38912316
O        9.67386558      10.87256534       4.64082793      -0.64078725       0.88131411      -1.03863327
O        7.10325588      10.96663771       3.89946696       0.49262195       0.28176492       1.77058820
O        9.13173909       5.10397077       5.69721892       0.34533980       0.13069935       0.24824025
O        6.03951858       2.07421334       5.70111428       2.47290743      -1.58171563      -0.44041784
O       10.86529744       5.25122955       8.84739013       2.67513942       0.98457040      -3.52995043
O        3.74153054      10.83682153       8.09065609      -0.66955664      -2.01519945      -0.27450993
O        3.84641607       0.13681350      10.81229864      -0.44111221       0.21582174       0.58235471
O        2.63006490       5.70007107       9.38656816      -2.79615307      -1.51139672      -0.12718019
O        5.04025790       7.02041374       5.55199835       2.30537067       0.39840019      -0.97146660
O        6.03638141      10.63306679       6.73461771       2.85662613      -0.60900297       0.87539398
O        1.47440994      10.08831429       6.07266403       0.08436753      -0.19928292      -2.01261261
O        3.71959422      10.97338745       2.43340123      -0.92459285      -0.53875883       1.03503313
O        0.24512666       3.12067498       3.05122880      -2.14433777       0.14659392      -0.11434775
O        7.22101787       6.52749210       1.38126781       2.20864468      -0.84770069      -0.32285027
O        1.16557963       4.67986141       6.24316702       0.13890200      -0.81668309       1.55568462
O        6.61482540       4.61861304       7.35900453       1.22452391      -0.39384196      -0.91095400
O       10.07670762      10.41470950       7.13552507      -1.06561935       0.35183297       0.78936735
O        0.09816145       2.37936066       7.98316643       1.70546472       1.38886381       0.18491186
O        7.30290921      10.31816718       9.49611380      -1.29195714      -1.11785634      -1.10488384
O        8.58758816       2.47529463       4.73857097       0.77646846      -2.19445025      -1.08532738
O        9.60076707      10.32566000       9.96913877       1.95798419       0.95208668       1.62709017
O        2.64121438       8.87014317       0.85161237      -0.46061756      -0.06712784      -0.15283950
O        8.39821816       1.72722047       7.45667637      -0.27911872      -1.65862295      -1.54406471
O        8.23825753       7.66201802       9.87105596       0.30196841      -0.25943156       1.72560073
O        2.92371763       4.10961723       4.04937385      -1.06273288      -0.77079240       3.46347339
O        5.14608444       5.95237022       9.71485818       0.04112168      -0.88740233      -1.58124563
O        2.65834931       2.84291981       9.82485355      -1.73333671       1.48457587      -1.18641654
O        9.05738900       0.21713992       2.00933307       0.28447355       0.89049661      -0.40047037
O        1.75015812       6.20313454       0.47632132      -0.22188610      -1.14589679       0.84655544
O        5.13617054       8.68563510      10.28761652       0.10750084       2.32910027       1.27010184
O        1.50807367       9.21058112       3.19788167      -0.02484346       1.43030524       1.65666859
O        8.06959947       9.45274033       6.08430613      -1.22988268       0.46946618      -0.60842887
O       11.00872828       8.13015796       0.55215835       0.71321675      -0.79991073      -1.10007341
O        4.02543832       5.09454482       6.78509502      -1.19735623       0.99904061       0.49210391
O        9.85283407       7.71813478       7.16369141       0.19786562       0.45975119      -0.52220130
O        8.78132693       9.03622420       1.43482798      -1.03729977      -1.86834332      -7.78641927
O        1.87203784       8.39379575       9.43595617      -1.91896447       1.17087182      -0.58986540
O        3.11455137       2.51879140       6.76192634      -1.98008723      -0.05708813       1.66522442
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2733.04546007 stress="0.0553208076184156 0.0016663917481625008 0.001353434279247723 0.0016663917481625008 0.06900638236425825 -0.003476751032116921 0.001353434279247723 -0.003476751032116921 0.04989685046713672" free_energy=-2733.04546007 pbc="T T T" config_type=quench 
Hf      10.60215515       0.79326536       8.19974987      -0.96382284       1.48998481      -0.06257912
Hf       3.98605984       8.42718335       3.12615059       1.30661222       0.58654122      -2.36502384
Hf       6.77576637      10.73141473       3.03509310      -0.38686292      -4.44242775      -1.01885637
Hf       6.88299289       7.54080041       1.01363087       0.38001379       4.27607940       0.70131143
Hf       3.29680475       4.04247517       0.52441687       0.88586010       0.16447629       0.00427635
Hf       2.40994886       4.03919349       8.60268377       1.97306814       1.39812744      -1.48809687
Hf       1.44423661       1.27900641       0.13996033      -0.55367325       0.94438957      -0.60414587
Hf       3.01298139       7.23489955       6.40739444       3.58802836      -0.98511375       1.67308449
Hf       9.60988002      10.03874779      10.98397701       1.03646831      -2.20295713      -0.56044042
Hf       0.63495228       2.26166742       3.40451522      -0.41046612      -0.89133953      -0.38363356
Hf       4.51829687      10.19919503       0.03788642       1.44668519      -0.73481352       2.32933799
Hf       2.73037707       2.04759792       5.97753034       2.74356390      -1.37444299      -2.01469590
Hf      10.09060641       5.34948830       2.02755263      -1.70571670      -0.72321226      -1.32335715
Hf       7.72853174       7.51053877       7.41010364       3.69805509      -1.02323220      -1.60214065
Hf       4.68803601       2.06223690       2.67874470      -0.80033212       0.05947986       1.61784681
Hf       6.83046904       4.65407883       1.53522446       0.77615512      -2.16265637       0.75467870
Hf       8.59209988       4.04402220       4.68590916      -0.68266663      -0.24226909      -1.07875002
Hf       4.81787973       7.17171939       9.50707535      -0.42604878      -1.96080360       1.81749190
Hf       0.99917582       9.85939743       5.58919866       0.98339118       1.52033577      -2.81551514
Hf       2.27531630       5.24473062       3.85218680       2.08081592      -1.70558715      -1.15580062
Hf       1.83144589       7.88732720       0.74347248      -0.73526863      -0.97382849      -2.26308884
Hf      10.66901331       5.98898017       9.92170289       0.06892628      -0.15370753      -1.60301255
Hf      10.81866506       6.18856587       6.60035058      -0.59623936      -1.49007953       1.65324119
Hf       7.23135863       0.01713204       8.32379443      -1.20107412      -0.76078076      -0.22567493
Hf       9.28215492       8.33547696       4.18092989      -0.43602139       0.73586723      -0.87850684
Hf       9.37369792       2.27952955       0.30125097       0.48844663       2.64101000       1.76841908
Hf       9.06206154       0.93182249       5.32740992       1.01902340       1.41493771       2.25769035
Hf       2.20180104       9.42490776       9.00004054      -1.51098734      -2.23115228      -1.85608743
Hf       5.99704814       6.36233776       4.73462284      -0.94667800      -2.65881010      -0.97905375
Hf       4.54073302       9.91703256       6.07436524      -0.12878260       1.32326821      -0.83289551
Hf       5.90357667       2.46153802      10.15603305      -1.66129616      -0.69093308      -1.52087698
Hf       6.03200232       3.04152850       6.62096867      -1.16396759      -0.12560601      -1.95698106
O        1.74007394       2.64684694       7.43723155      -2.67483941       0.06560473       2.26676604
O        1.00792178       0.56699572       4.22369590       0.90170483       0.80142519       0.47312899
O        4.03643519       3.09471523       9.68000919       3.07315092       0.99520413       1.47556867
O        0.93245173      10.78193037       8.50001517       0.41357558      -0.00071823       0.99096846
O        5.18576748       7.84957696       5.80686618      -2.42637944       0.35885207       0.09890618
O        8.23317990       6.03027901       1.28624876      -0.91584790      -0.03257875       0.96219715
O        9.30081656      10.88317056       9.11961993      -0.30789338      -2.03839937       2.09718290
O        2.91172598       9.04957095       4.78958699       0.97942719      -1.21874046      -0.58129380
O        5.58123177       6.67013376       2.69881042       0.08256750       1.01889744       1.87853341
O        6.85907679       4.51578804       3.52785113      -0.18814863       1.03444086      -0.71681651
O        5.70716947       9.05933479       1.87649857      -1.55730165       1.31109984      -0.96594818
O        0.00786625       6.72970302       0.67043084       0.15924478      -0.70992652       2.09926843
O        5.73816242       5.95882128       0.19476242       0.53287803       0.09774869      -0.83262754
O        4.81914853       0.37605368       1.60515026      -0.22649900      -0.06609358      -0.52393716
O        8.82357977       3.47336216       2.21325153       1.44245044       1.52768471      -0.53259752
O        4.33651055       1.85702176       4.79589443       1.23837010       0.58147175      -1.60633471
O        6.29440074       6.78983421       8.33116885      -1.65499425      -0.93105286       0.86412705
O        5.82049362       0.45363158       9.79983238       0.13232495       0.10768240       1.23609943
O        3.88112378       5.72980000       5.08239434       0.48806979       1.18814413      -1.48303786
O       10.66134832      11.03936879       6.34571366      -0.81847841       0.76817516      -0.36366797
O        2.48792396       7.07143854       2.52461333       0.10714198      -0.62314829       0.93327028
O       10.84501879       1.92503831       9.97182676      -0.32432083      -1.10855871       0.80642664
O        2.59381715       2.30658327       1.41449335      -0.84161475      -2.84218123       0.00775021
O        7.51494063       3.09026550      11.04479964       0.17947994       0.07054420       0.58380991
O       11.08751732       1.60140118       1.55243014      -0.11191166       0.86305133      -1.24500218
O        5.52245036       9.90868314       4.25016303      -0.81119345       0.61742657      -0.38300109
O        7.62991900       2.30128182       5.25064908      -0.44842671       0.67188436       0.95248338
O        5.99966582       8.49011404      10.45114263      -2.02331293       0.64217676      -0.46825025
O        9.80431477       4.62967034       6.13381654      -0.00548362       0.48927468       0.54442806
O        6.53554562       1.53386103       3.05177517       0.05104157       0.00044236      -0.27170419
O        9.57852052       6.58144380       8.26279020      -0.91644744       0.54084964       0.88403080
O        2.85322491       0.02287045       6.37771916      -0.24846166       0.03787662      -0.44951746
O        2.91941863      11.07993209      10.32361024      -0.53484787       0.27795999       0.33821282
O        0.58955760       5.03065278       8.46778697       0.19924960       1.16192753       0.04080591
O        7.55508084       7.38571192       5.37328344       0.47740818       0.44547406      -0.33918892
O        5.96114583      10.98898744       6.79242112       0.49269018       1.33159227       1.00696340
O        0.15787133       9.01896009       3.97245929      -2.29179131      -0.96903253       1.31303146
O        3.16701468       9.26095558       1.42236705      -0.11232438       0.41007446       3.51557835
O        0.57103592       4.45911237       2.75304436       0.41670256       0.40484766       0.15553879
O       10.15077703       2.48683310       4.56790814      -1.04033380      -0.29818921      -0.23744073
O        3.41212545       5.94942387       8.01800298      -0.09969003       2.00885971      -0.04132049
O        9.85235445       7.75859433       6.02099656       0.32517519       0.73281018       0.05298106
O        7.56868229       9.26919182       7.92323440       0.20657842       0.16970998       0.26644393
O        1.59587214       6.21044742       5.61829891      -3.39804763      -1.00296390      -0.66530342
O        8.61911116       8.47999832       0.31251630      -0.38745135      -0.21751604      -1.32770739
O        8.49223344       1.03181333       7.37493264       2.63345857       1.31683447      -3.16261614
O        1.52327057       8.56562619       6.98200772      -0.63136260      -0.82723687       0.71114086
O        3.29441789       8.56919222      10.48625064       1.68462490      -1.17846590      -2.28735173
O        6.81252483       2.64194425       8.32900846      -1.33973898      -0.24865201       1.55211255
O        9.68813347       4.52343937      10.89514177       2.39721575       0.22245177       0.39562921
O        1.92366755       3.23217241       4.56301633       0.06871673       1.07402237       0.59505457
O        2.92462144       5.80048210      10.88859385      -0.16330493       1.30803461       0.45374320
O        1.91903232       3.33987532      10.32771587      -2.70498669      -1.52085918       2.11008733
O        8.68218047       0.43111679       0.48738661      -1.20430848       2.17406638       1.37794585
O        5.21204968       3.22976232       1.09983665       0.73823975       0.37386504      -1.39954754
O        7.91716810       8.80818959       2.65486414       1.51245879      -0.89639513       1.77692166
O        0.35014348      10.06194901       0.49944923       1.33769910      -0.01020836      -0.59936519
O        3.45787901       4.11884336       2.61975246      -0.02279771       1.76813475       0.74510478
O        1.02030918       7.78633904       9.66339753       0.52940080       1.30667526       0.78753927
O        6.69539907       4.74926783       5.96267621       0.54285045       0.32518101       0.37162568
O        9.42921699       5.85240437       3.99335207       0.87693461       1.31659022      -3.19376074
O        8.68507539      10.53556013       4.28461716      -1.60349513      -1.21186226      -0.82759053
O        3.84137798       8.98991971       7.69734485      -0.08263028      -1.53760988       2.58446831
O        4.14428339       3.43084029       7.06602324      -0.26737393      -1.44942446      -0.78911060
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.67947153 stress="0.04281359362599433 -0.0005350054163017282 -0.007658095593651544 -0.0005350054163017282 0.07501417032910435 -0.01720926104653343 -0.007658095593651544 -0.01720926104653343 0.04772826962848664" free_energy=-2687.67947153 pbc="T T T" config_type=quench 
Hf       9.58759226       9.59794457       6.68474686      -2.32720830       1.69209762      -1.36678430
Hf       6.64808681       9.26976674       4.04833054      -1.20403655      -0.21498710       1.49505432
Hf       7.21646973       0.99378451      11.09569814       6.16921864       0.33769512       3.72556672
Hf       4.45830619       9.47293789      10.04534402       1.31230761       0.65537173       1.57315769
Hf       3.83234956       1.93945481      10.75148590      -0.30861313       1.35579504       0.20008937
Hf       0.15345592       3.19402963       9.03368694      -1.99287699      -7.88827607      -3.77489525
Hf      10.53296711      10.78468700       2.69532681      -2.94309479       1.15263306       1.82138051
Hf       1.94740560       8.69981112       8.28994010      -4.10695738      -0.03222021      -4.06616128
Hf       6.40512398       3.67684877       2.14923009      -3.10662884      -1.50152863       2.62392512
Hf      10.41219956       2.66134164       0.99717638       0.58377506       0.16466028      -2.17293602
Hf       3.24280829       9.96173847       2.04708765       0.00605145      -3.69286705      -1.59901601
Hf      10.67430409       1.67847713       6.08817539       1.99946905      -0.25632822      -0.76743171
Hf       0.59260780       6.58663695       1.94178303       1.84934407      -0.87955253       0.90184155
Hf      10.66107141       6.66240013       5.90493233      -2.12990186       0.49131030       0.86038447
Hf       2.05284872       2.56863770       2.45851826       1.51408888       0.49779008       1.04236010
Hf       8.03960397       6.53083120       1.69230317       0.31062865      -4.70527994      -4.07632314
Hf      10.22990230       4.39988143       3.61505336      -0.72252164       0.53454086       1.99688670
Hf       6.44021612       4.99127986       9.81058844       1.82121712       3.27911896       1.61671427
Hf       3.28412889      11.07415158       4.69242620      -5.91116782       1.75736206       5.03576570
Hf       6.35874485       5.70836174       4.96805564      -0.35968983      -1.39374087      -4.22309008
Hf       3.94234449       6.03387080       1.43731759       3.83956833      -0.15828797      -0.70646676
Hf       3.01000006       5.58952011       8.93421515      -0.23190016      -4.33075188       2.27599301
Hf       3.11499211       4.96830989       5.40367826       2.51210728       0.94947017      -1.29824029
Hf       1.00297710      10.68099740      10.58095769      -2.14781692       0.48573140      -3.37308190
Hf       2.64658614       7.99833268       4.56223093       0.74376624      -0.44390263       0.18902321
Hf      10.78096591       6.01333479       9.78393959      -1.00815537      -1.81167063      -1.73423548
Hf       6.59576700       1.47821378       4.47213023      -1.34149431       3.99335291       2.04253356
Hf       8.78066715       9.20157147      10.67115259       4.12841179      -2.12937435      -2.63630621
Hf       8.30183201       4.05727221       7.13951729      -1.66595941      -2.21744571       1.68697863
Hf       5.35428214       7.98236881       7.62627566       4.74758425      -3.50139812      -3.96885558
Hf       6.88750616       0.39082051       7.97965727       1.03261426       1.03349830      -4.11024939
Hf       3.86422522       2.42637680       7.04951999       0.78878706      -1.88046228      -0.56504339
O       11.07754911       9.19569389       9.61518058       2.68609133       2.68722862       3.42505737
O        0.65900234       0.40169298       6.70730164      -0.94416478      -3.83458035      -0.48342797
O        0.03771992       1.45960846      10.80726921       1.76546464      -2.84766839      -3.97844014
O        6.71278514       5.72086588       6.76587624       1.30421615      -1.40071963       2.03695777
O        1.41016991       6.80316164       8.77687320      -0.25888565       1.57297327       0.14704438
O        2.76372912       5.77095633      11.07873516       0.85875133       0.08207131       1.29109915
O        4.74958361       4.35517330       9.26271332      -0.19769635       0.18321372       1.13394397
O        7.61899510       0.16680323       3.87273981       0.70332460      -6.76401452      -0.72019564
O        6.65399872       1.68610025       2.47389944      -1.59660700       1.55955471      -2.00526883
O        9.47432843       2.98244462       2.48058064      -3.03641121       4.60544268       6.36127753
O        1.52901954       9.87992955       1.07222601      -0.26947987      -0.10094794       0.91562641
O        0.68536528       1.15438116       2.42893294       0.34181910       2.29659761       0.75927976
O        7.24406448      10.18478619      10.68246069      -2.58138114      -0.15276258       2.70998807
O        3.15122463       0.67447304       2.80706560       0.11724641       0.18859160      -0.66673745
O        9.77819185       9.48776981       1.36482366      -0.66737170      -0.87530434      -1.12204969
O        4.98919367       3.38956768       5.71784245      -2.02969627       1.55366598      -0.64850984
O        9.62017735       2.27352379       7.53065147      -0.61455567       2.84363716       0.80569698
O        6.82418715       6.89431088       9.23287887      -3.08787077      -0.79660010      -1.98869474
O        2.78673563       7.66964735       2.48397062      -1.15479088      -2.32712848      -0.21775120
O        7.11161874       3.65445271       4.47917642       1.31914461       0.79691741      -1.18531079
O        3.57784016       4.64707773       7.28067366      -2.67688479       0.00333441      -0.17382419
O        6.03271197       9.43471814       8.52326171      -1.75080604       1.64802843       0.66942451
O        9.88340361       6.24213647       2.38501144      -2.10490187      -1.13115279      -0.88666636
O        7.41941429       4.48794615       0.86851315       4.77245509       0.76940102      -1.21384062
O        9.34353458       1.00766553       1.80549647       0.83534618      -3.43223009      -1.27070318
O        4.36453772       8.37474369       0.47901675      -0.48766848      -0.40004663      -0.25784600
O        1.65562312       9.60975861       3.78551170       2.27153254       0.20324120       0.80294049
O        5.35038533       4.98364597       3.06907527       0.07199464       1.58078974       0.04971994
O       10.13691068       5.67255129       7.73024416       0.12033706      -0.97673081       0.83070016
O        4.71707328       3.41514611       0.95681423      -0.74172095      -2.59939822      -0.99575498
O       10.12028158       4.43909540      11.00930575       1.61855223      -0.46064877      -2.25162432
O        3.29238779       1.99147394       8.97795994       0.30284656       0.89234303       3.24994982
O        3.94265161      10.74141150       0.27537464       0.41097732       4.24806722       0.56129523
O        1.28951044       4.49520283       9.48869028       0.88295055       2.47930870       0.31379415
O        9.34950236       5.55780085       5.05555622      -2.03959878      -1.08635095      -0.61285924
O        6.91109959       2.39947570       6.99060739       1.66588853      -1.07797442       0.88524144
O        3.19434452       9.08909993       6.60689039      -0.36158322      -1.27282333      -0.31649572
O        2.98875506       1.80549947       5.39096141      -1.76632096      -1.13395876      -1.23362570
O        0.38486118       6.66422685       4.02392682       1.74936610       0.68772972      -1.20226518
O        0.16475991       6.99712899       0.12726403       0.90643281       1.90028122       2.54879822
O       10.92671886       3.86235051       5.37136086       1.20051467      -2.80895279      -1.13116985
O        8.08664532       3.91153203       9.07944783      -1.10785911       1.68750016      -1.85018060
O        0.04093806       8.74746694       7.38001838       3.12261625      -2.05526352      -1.74671361
O        2.70257338      10.43361506       9.16549756      -1.09906412      -3.32928382       2.01926025
O        8.91687818       7.83206216       5.72124953       3.15987972       2.78231072       1.67655185
O        0.60284426       4.12523289       2.17129037       0.83707068       0.58842603       0.22409666
O        6.06949309       0.95545013       9.70410778      -4.50879693       1.70783280      -1.03553585
O        4.97422946       0.24943588       4.57682160       7.95022904       0.99404065      -0.25596093
O        8.05880876      10.98859757       6.29385115      -2.07410038       0.11615284       2.70219173
O        7.17773915       7.07359071       3.22762326      -1.65347540       3.64799511       2.66748488
O        3.00702383       4.36247352       3.56401734      -2.12263991      -1.13376758      -1.24352005
O        6.27146498       8.28990200       5.55918683      -0.10349398       1.05031381       1.56852559
O        8.80657647       1.19721570      10.09093786      -3.06687048       0.32518141       1.25199865
O        5.74419507       5.75315907       0.53277174      -3.25082496       3.01358652       0.29951528
O        1.98151583       2.32567098       0.55900128       3.67747749       0.23163350      -0.10352127
O        4.54332593       0.57562827       7.33393615       3.09145202       0.38699863      -0.37822816
O        4.47712033       9.10859062       3.70164779      -0.33802378       1.08537961      -0.89871483
O        9.99239265      10.76856507       4.74801380       1.82309381       0.06447603      -1.68395357
O        8.47746095       7.04379780      11.00707650       1.21777183       3.60022403      -0.03195062
O        4.57674540       6.62425846       4.92861197      -3.65134371      -1.51154050       1.36666437
O        1.89110324       6.64051424       5.94945553       0.89770552      -0.54629978      -0.67673666
O        3.96306832       7.21040209       8.71601336       0.06407991       4.70718567       0.31836494
O        8.85307622       9.98742065       8.64666582      -0.95897822      -1.02996499      -0.30023187
O        1.19603431       2.24641154       7.57768483      -1.29367778       4.97210406       2.52728197
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.21164711 stress="0.0595763456105975 -0.012378038845740721 -0.004701189988803512 -0.012378038845740721 0.033457781073620824 -0.008901534165989 -0.004701189988803512 -0.008901534165989 0.03426987932365665" free_energy=-2692.21164711 pbc="T T T" config_type=quench 
Hf       0.53012873       0.09959774       7.43698996      -3.59204784      -3.18181738       1.86390662
Hf       5.75068256       9.28341850       3.79710470       2.88457602       1.46374960       1.74539302
Hf       8.15367275      10.18358115       2.02904547       0.87121201      -1.58893080       2.11663406
Hf       6.15648017       9.88307038      10.68529585      -2.64955871       0.85728580      -0.94569490
Hf       3.57606531       4.36388393      10.76619864       1.96537240       0.53109461      -1.18499858
Hf       0.87348604       3.62784718       8.28875072       0.01468047      -1.32312789      -0.44731484
Hf       0.20062545      10.27786068       2.35723141      -1.68989985      -0.17832898       0.76301256
Hf       3.22405979       9.25550318       8.03133563      -1.53788827      -3.27813979      -1.77120596
Hf       5.48894080       1.48551922       1.58382884      -1.81848368       1.55833544      -1.29971675
Hf      10.25991080       0.50897571      10.32353149       2.62938971       0.80027685      -0.60165262
Hf       3.67936537       8.80466355       1.64838122      -2.22716430       0.77094204      -3.74140797
Hf      10.89802103       2.32809162       4.92738349      -2.13358009       3.00925067       0.67195232
Hf      10.67565042       4.68461404       2.49076279       2.66816918       0.21277930       4.42865421
Hf       9.94101597       7.35143085       6.53660805      -0.41437488      -2.00656478      -9.01877799
Hf       1.59984414       1.70137613       1.84240333      -0.21744358       4.83481072      -0.07680201
Hf       6.94070700       7.03016892       1.31535334      -1.21152381       0.40888821       1.19452868
Hf       7.42070408       3.46889554       3.22044467       1.32709641       2.32370554       4.36160069
Hf       6.14389428       6.04177782       9.32388572      -0.76680713      -0.69613668       1.41882212
Hf       4.01117754       1.14993454       4.20988719      -0.26239943       2.55419899       1.08308614
Hf       5.24366853       6.24152301       5.82955114      -1.98594786       2.35257729       0.21901697
Hf       3.93508248       5.61262492       2.50061660      -2.17014481       0.38153353       1.08944723
Hf       1.72451504       6.61281229       9.38953161       1.99292654      -0.36843461      -1.04469593
Hf       1.58770932       5.05113770       4.98126833      -1.52655090       2.16849330       1.02245028
Hf       3.25136453       0.65465135       9.73159591       5.20719451       0.44220267       2.50784477
Hf       2.72992011       8.79643020       4.65391188      -4.82678231       0.49767229       6.28013958
Hf       9.57547799       4.78422678      10.63375490      -3.11571196       3.05378970      -5.06752122
Hf       8.43005094       0.94120246       5.76367299       1.12998686      -5.55389381       0.30971252
Hf       9.82266362       8.04842568      10.48549734      -1.35664629       2.22047718      -0.97221123
Hf       7.50409959       4.11243884       7.05288398      -0.28366897       0.66775611       0.04214231
Hf       7.33480353       8.85613997       7.29565387      -0.28170020       2.09878605      -2.59723173
Hf       7.09179494       0.83387997       8.49067508      -0.65631807      -0.54514718       1.25815253
Hf       3.71407385       3.34629040       7.21127358       4.31478949       5.25044182      -5.09505766
O       10.94169373       6.55583216      10.79486914      -0.65091804       1.21589865      -0.61031303
O       10.52116961       0.60196356       5.82046474       2.01805978       0.06069056      -2.49319639
O        2.44036123       1.74722288      11.10031270      -1.61889124       0.23301107       0.71548159
O        5.28966123       4.97457601       7.63252057       1.53145791       1.24024666      -1.33476570
O        2.22525784       8.42974182       9.68474460      -0.80914285       2.79413002      -1.86900657
O        3.18781593       6.79930526       0.91195093       0.42620022       2.03914267       4.08452009
O        3.67385110       6.64506071       9.48226666      -1.10736965      -3.87336531      -1.71170653
O        6.97026865      10.68790886       6.92429172      -1.91960692       3.06306709      -2.63107818
O        7.11929406      10.83181776       3.62300525      -1.19000546      -0.23316545       0.82344375
O        6.79039847       2.86868073       1.65554526      -0.31377558      -1.97148514      -2.77393367
O        5.66436903       8.73034078       1.47234741      -1.72682482      -0.64317612       0.44848314
O       10.78656404       1.06036743       1.22909268       1.68215928      -2.62441833      -0.05776480
O        7.90451478       8.89979146       0.45585717      -0.63835982       1.12593170      -1.67958878
O        3.45691634       2.00311138       2.31872475       1.96361388      -1.34670281       1.34577803
O       10.29667538       9.59610563       0.64128438       1.04630570      -0.09371891       0.80450705
O        2.96896325       3.67471537       4.95561525      -1.68000793      -2.81700119      -0.24882984
O       10.32899299       4.27471936       8.74364988      -2.04765345       1.71642116       2.56727755
O        6.51857453       7.88010751       8.67352893      -1.43831693      -3.77141040       2.14205765
O        1.46836986       5.02421883       2.79710416       0.89196579       1.79616727       2.09184845
O        5.66882132       2.20834629       3.83467245      -0.79390109      -1.89712020      -1.12545087
O        2.19525290       5.17365287       7.06411855      -0.33389074      -1.82233292       2.76776325
O        7.33331525      10.02290054       9.19711919      -1.08246993      -1.43534310       0.20386463
O        8.76299151       4.85269773       2.27557110      -2.81984112       0.09980572      -0.60752733
O        5.25915390       6.59467693      11.00648669       5.73084826      -0.30683861       1.35492470
O        8.59061737       0.65544464       9.69259520      -1.72529571       3.25784336       3.08713750
O        6.70749080       0.06764634       1.06008697       0.32472873      -0.09308570      -0.63519704
O        1.92587814       9.17841456       2.82574878      -1.11313002       0.02341819      -0.58488603
O        5.92742269       5.54441589       2.68272592       0.00625782       1.20841290      -1.06172883
O        7.97285044       6.22915527       6.88154571       0.57121681      -0.99866707       0.45622053
O        5.41015042       3.72634319      10.90671978      -3.41042867       0.80661059      -1.16460858
O       10.98431701       1.58801466       8.74234387       2.79596737       1.82285076       0.69275861
O        2.96549985       2.56240523       8.60795734      -2.59600249      -1.17120490       4.77852934
O        3.72975326      10.32345074       0.28610193      -0.56123998      -1.64621262       0.68361504
O        1.59892978       4.65024289       9.91049664       1.57290540       0.18877917      -0.37279861
O        6.74646852       4.25472562       5.21569468       0.74151861       0.17703096       1.84102299
O        6.05760507       2.58287582       8.19611620       2.30590768      -0.09711437      -2.78815382
O        4.27728606       9.91326516       5.34001159      -1.41161275       1.78723478      -0.87531140
O        1.55143825       0.59314318       3.44527412      -1.29320406      -0.82547637      -0.21253757
O       10.65509519       5.08931302       4.75637000      -1.13547452      -1.25962108      -2.23020917
O       10.92841729       4.35105168       0.60810328       1.93743139      -3.45234401       1.57820389
O        9.15990910       2.45758557       6.48272754      -2.91889856       4.06311879       0.95703185
O        7.84919131       4.56346485       9.56815955      -1.93898028       1.15189158      -1.64043957
O        1.38835344       9.44485752       6.78278879       1.15524193       0.85716241      -0.37753352
O        2.52437741       0.17902780       8.05676200      -1.87568997      -1.24125206      -0.92654132
O        8.93963645       9.00856591       6.19319942       1.26707084      -2.61537586       0.55787370
O        8.88949369       2.16807889       3.85491933      -1.54811523      -0.27707181       1.97532404
O        5.33041380       0.86062412      10.23887519       0.68754373       0.18271465       0.72851574
O        4.25847914      10.72988036       2.87872204       1.82532499      -0.72661044       0.18121248
O        9.20230289      11.10482952       7.64628462      -1.54451295       1.94896511      -3.41892834
O        6.25589309       8.07156171       5.27116087       0.30871880      -1.21384583       1.40149538
O       10.97774610       2.85285537       3.06721667       3.00201794      -0.79993045      -1.71048821
O        4.02036513       7.63897974       6.68826668      -0.16704205       0.18885257       0.17185734
O       10.86546049      10.25405843       9.18627393       1.52341803      -2.36793201      -0.05343118
O        7.59798036       8.47126713       2.79232143      -1.02926403      -1.96716839       0.60990206
O        3.18896421       4.23145330       1.46093757       0.95976018      -0.80733430      -0.05446099
O        3.78557368       1.90224384       6.14589127       1.08763160      -4.72898689      -1.73690388
O        4.07489564       8.10079769       3.72645559       2.83841475      -3.47794377      -5.25966683
O        9.65854960      10.11100513       3.34106959       3.42163103       0.72028174      -0.99098472
O        8.20816839       6.79694561      10.95022199       2.63346222      -2.60513510      -1.12055039
O        3.69902356       5.66432560       4.72020179       2.62055122       2.95525426      -1.31308648
O        0.86653659       7.08580261       5.20505458       1.21281186       1.72851480       0.53117622
O        4.60872702      10.18822660       8.88974127       0.51699657      -0.97468990       0.44773515
O       10.51227293       7.41745340       8.14433788       1.71519928       0.54104667       8.01499634
O        0.30568792       3.59055468       6.38968371       1.83677661      -2.54994021      -0.88515709
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.10347704 stress="0.06493175525058817 -0.011797988152243546 0.011273910557364687 -0.011797988152243546 0.024706655886811455 -0.01072912862841345 0.011273910557364687 -0.01072912862841345 0.03695030688966099" free_energy=-2696.10347704 pbc="T T T" config_type=quench 
Hf       0.10577501      10.71025871       7.64612901      -1.77755073      -0.65706371       1.56166610
Hf       5.89882271       9.79271543       4.43030568      -1.92585886      -1.96605747       2.50395551
Hf       8.83557209       9.73531811       2.09566104      -5.52141879      -1.71021175      -1.89184690
Hf       6.19854797      10.00943094      10.82326052       0.36716370      -2.79766741      -4.88438559
Hf       3.55339735       4.05209228      10.00405052      -1.52220716      -1.21778631       1.06978726
Hf       0.62886543       3.25311483       8.09370740       2.03301518       0.20450799       2.43878401
Hf       0.58504423      10.30828649       2.73216958      -2.89384138       3.35742786      -0.60729313
Hf       3.07758630       9.58973243       7.65973934       0.68119247       0.59980065       1.66017037
Hf       5.75553738       1.38317862       2.10716307       0.11270390       1.40900349      -2.78435691
Hf      10.61858342       1.65610418      10.75166939      -0.02519802      -3.34548885      -0.13035378
Hf       3.63718639       9.04856629       1.75523997      -0.44304412      -0.01143998      -2.35543358
Hf      10.71690248       2.45890679       5.34380132       2.74111864       4.70555997      -0.04959135
Hf      10.51454672       4.78043016       2.00664742       0.10630962      -0.69006754       0.84522893
Hf      10.39984248       7.12116455       6.77027799       3.83000073       7.17489102       2.38780528
Hf       2.05216039       1.91051851       1.72019238       0.36005781       3.33718783      -3.14655184
Hf       6.39397650       6.54666123       1.04498103       3.57345649      -1.84374780       0.81155809
Hf       6.81566667       3.89035824       3.49630969       1.13122995       3.92069239      -2.00245518
Hf       5.89915193       5.69346606       9.03337160       1.19149790       1.69231157       0.57790233
Hf       3.61258674       1.07957144       4.81217597      -1.59197016      -0.15712981       2.88824029
Hf       5.21813808       6.57953511       5.92517633      -2.61764112      -1.37339467      -1.39154658
Hf       3.35701069       6.01172900       1.98522148      -1.81153006      -2.77246801       1.54807447
Hf       1.58796179       6.32895994       8.65643732      -2.13567154       2.59126559       1.75961821
Hf       1.58944652       5.09236033       4.92948356       0.40418520       1.53792116      -0.43955852
Hf       3.39105240       0.80999675      10.09414423       2.28368212      -4.54258108      -5.98415827
Hf       2.73509482       8.28448671       4.87904279      -2.45197156      -5.74998945      -0.17096181
Hf       8.66248041       4.35259905      10.20953946       4.33766675      -2.09947519      -2.12224013
Hf       8.19421028       0.62751888       5.25173460       1.92497769      -3.70721733       6.09481390
Hf       9.72784472       8.00848051      10.83871712       0.14550826       1.27332098      -2.82173635
Hf       8.31114278       4.19999751       6.56839118      -0.13972907       2.57581160       0.03938037
Hf       7.34332645       9.12261381       7.55128700       3.04896614       3.10773110      -1.39246674
Hf       6.87322739       1.74930674       9.21296965       1.24424983      -4.12720520       3.12712402
Hf       4.92894163       2.87984633       6.99518064      -5.11177330      -0.53845716       0.13572139
O       10.06226757       6.37700207       0.87965886       1.23055838       0.18091502      -1.50647130
O       10.34638439       0.74780348       5.71068763       0.11695098      -1.90181794      -1.48939185
O        1.89666893       1.46900142      10.71918939      -4.07015387       4.21454607       3.30685868
O        4.44642961       4.91984701       6.91608203       3.62865155       0.19327332       0.70863932
O        2.22355664       8.22075872       8.64253776      -2.18931924      -2.63305949       0.17777877
O        2.72944538       7.69424011       0.77141790       1.78947451      -1.40618137       2.48678944
O        3.35010923       5.60525673       9.04217909       3.21946511       1.17152668       0.28253135
O        6.26809278      10.60127011       6.17652901       1.65831061       0.53105783      -1.90578978
O        7.54947617      10.62655153       3.80506881      -0.79250890      -0.53563931      -2.23267985
O        7.00649063       2.93915246       1.76216865      -0.36925165      -1.14092917      -0.21336316
O        5.54360849       8.17258719       0.59769921      -2.15955719       1.07018599       1.13557809
O        0.27729821       0.73479517       1.38265879       0.24267042      -0.13905834       0.65236816
O        7.89217747       8.68937029      10.94767106       1.59178819       0.46920076      -2.30746442
O        4.07194496       2.28899194       1.62674335      -0.05681543      -1.42776103      -0.04998645
O       10.42220343       9.78981285       0.78434068      -0.99360482      -2.94083941       2.28808413
O        4.11260367       2.85117393       5.07158196      -0.47032474       1.02007775       1.61550116
O       10.08881490       4.24239164       8.81992233      -3.90598578       1.98838147       5.23448119
O        6.74082830       7.44441092       8.40650583      -2.35186984      -2.18176822      -0.29577870
O        1.60363976       5.33251932       2.91181395       1.76896982       3.66545836       0.16765263
O        5.89986581       2.22052454       3.82169669       1.20146985      -1.37356310       1.38773411
O        0.78493370       5.70245516       7.03742782       2.05189986      -5.56245724       1.91478803
O        7.76577470      10.63689618       8.90886853      -4.65933221       0.43667986       2.01101550
O        8.52378898       5.06866083       2.55113578       0.96347856      -2.32599749      -0.20722607
O        5.36018738       5.17286903      10.99904530       0.30589692       2.68087942      -0.96279919
O        8.49587756       1.84820594      10.35541259      -0.24061320       1.96445058      -1.10441694
O        7.00795880      10.73594522       1.19890402       1.07598838       1.42866772       3.61217497
O        1.80282892       8.84873723       2.94906314       1.65367114       0.71307153       0.60108179
O        5.44586501       5.26858141       2.74694374       0.72475767       1.47996736      -2.29267943
O        9.55297886       5.91690121       5.90951302      -5.19040381      -6.74151950      -1.84660665
O        5.44138718       3.12308673       9.54773406      -0.90874150       0.82369293      -1.15063128
O        0.02837072       1.34760931       8.91169692      -0.97754676       3.01733170      -1.06520118
O        3.13759176       2.93808748       8.23477980       0.63817196       0.03731664       2.05316674
O        3.46319012      10.60240962       0.39742141       0.35073195      -2.00519607       3.26224160
O        1.09658363       4.34377123       9.73361368       3.36328885       0.30898859      -1.38542771
O        7.18897683       5.26883532       5.20267593      -1.78363296      -2.22584323       1.33291492
O        6.88805497       2.52405619       7.48831699       0.08388662      -0.10836422      -2.89716405
O        3.54710956       9.78410498       5.28830969       2.68607330       5.69996940       1.16390364
O        1.80633030       1.22310791       3.40584433       0.25623089      -4.31805937       4.94380091
O       11.10213954       4.12157578       4.10657891      -1.20133323      -0.01269113       1.33419863
O       10.32597445       3.35702158       0.23369327      -2.05856052       4.07145235       2.02190361
O       10.07063988       3.35746165       7.08155504      -0.11329948      -2.84456479      -6.27549579
O        7.44358908       4.66653943       8.42352202       0.40237914      -0.94452124      -1.47017376
O        1.29108236       9.68290366       6.43733253       0.23816741      -0.78734175      -1.09591283
O        1.99615582       0.08940438       8.64954308       2.84560337      -1.32439152      -0.59774578
O        9.24924161       8.70183545       7.29401797      -1.91881830      -4.42744539      -0.82953992
O        8.32581819       2.57859370       5.28136412       0.89073819       1.88981849      -1.38064644
O        5.48180297       0.84041101      10.68249335       1.04063488      -0.11446126      -1.38178783
O        4.57078029       0.05251807       3.43234024       1.42871871      -0.87997993      -1.32783704
O        8.89312136      10.64160104       6.83796253      -2.76259315       3.64683127      -2.58028157
O        6.26848643       8.18221975       5.57440917       1.39370061       0.16888376      -0.15697175
O        0.99588981       3.38982870       2.03351475      -0.86774584      -1.11759065      -1.51996274
O        3.92346204       7.82589345       6.85710745       0.50516952      -1.89372275      -3.42780994
O       10.74047625       9.59979462       9.02057422      -0.28145433       0.61934511       1.66088058
O        8.09874349       7.94136643       1.95173059       0.32812282       0.83976624       2.05118324
O        3.09156551       4.63532067       0.76968548      -0.47928537       0.37197286       0.04201985
O        4.27502459       0.90167404       6.87241366      -0.28843449       1.68343030      -1.89358064
O        4.55223328       8.23559142       3.41301904      -1.08172318       1.02540125      -1.34424856
O        9.89429385      10.12208431       3.65961376       3.84800258      -0.12968318      -1.11613077
O        7.60931390       5.94524283      10.28136873      -0.61918039       1.89319582       3.60120908
O        3.67323831       6.01026760       4.47834970      -1.35334736       1.36968651       1.30640088
O        1.16124608       6.98557952       5.51772994       0.75303613       2.41962869      -4.31560395
O        4.33371504       9.37471102       9.09535417       3.02723074       2.86120446       1.36887768
O       10.69398594       7.16211383       8.70753132       0.27687951      -1.81198856       3.57612981
O        1.50578565       2.61802293       6.19829605      -2.98290809       1.12019608      -0.94997507
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.94969566 stress="0.061043961552231886 -0.012420197518588083 -0.0035771604675758355 -0.012420197518588083 0.04511533708056964 0.007946642283197646 -0.0035771604675758355 0.007946642283197646 0.06885684054290753" free_energy=-2703.94969566 pbc="T T T" config_type=quench 
Hf      10.72165078      10.74126877       8.18677700      -3.99547363      -0.46826910      -0.43708634
Hf       5.23429167       9.30514966       4.71050814       3.26879426       0.07561903      -1.58683867
Hf       7.84173448       9.51788939       2.39696299      -2.20732461       2.95707551      -0.75920738
Hf       6.21134135       9.39966977      10.23298894       1.31413523       2.43108124       0.19111022
Hf       3.51252282       3.58477150      10.62166928       0.21021312       0.59502209      -0.88561681
Hf       1.25242898       3.47888553       8.12796181      -1.66044096       1.99679929      -0.19588889
Hf       0.05423983      10.41178804       2.44459170       2.65422717       1.98006797       3.82363444
Hf       3.04544596       9.02127798       7.52668391       3.99591092       2.58608439       1.14857401
Hf       5.78667717       0.96641302       1.70166337      -0.23112060      -4.15355439      -0.43263269
Hf      11.00648791       2.06937118      11.01559775       1.36379856      -1.16110745       2.36227121
Hf       3.54576024       9.38069746       1.80132242       0.44518402       2.54704257      -3.94213869
Hf      10.65916416       2.48095341       4.52441271      -0.10176415      -2.69385588       1.65771526
Hf      10.20699176       5.71804028       1.86865553       7.88713747      -6.97456069       0.37229605
Hf       0.02292532       6.96795654       7.35676973      -1.59511257       3.06181579      -1.11697356
Hf       2.24030347       2.36437357       2.38668321       1.78089735      -1.95124215      -2.10641175
Hf       7.51681366       6.69371308       0.76840191      -1.84993837      -1.53440319       0.38124592
Hf       7.35128556       3.90483406       3.05137009       1.60930947       3.33585476       2.33551464
Hf       5.87743054       5.95134878       8.79437356      -0.17946089      -1.42235566      -3.39274190
Hf       2.64508564       1.10842100       5.23850881       0.69600822       1.14934159       2.12406304
Hf       5.22356549       5.94971588       4.90074364       2.81930820      -1.44466791       3.40694451
Hf       3.29010244       6.33672923       2.47290921      -3.64040548      -7.15250800      -4.30712751
Hf       2.60463097       6.62019949       9.93712483      -3.65215083      -3.38233357       1.02357903
Hf       0.86167166       5.28072412       4.96570265       0.07830107       0.20328715      -0.90563844
Hf       2.93352246       0.37101504       9.85712830       5.27940358       3.61769132       2.29302674
Hf       2.25257125       8.29497686       4.48435469       0.06950865       0.30891859       3.29673028
Hf       8.85890360       4.62352429      10.12742119       1.81042778      -2.39807291      -3.09489718
Hf       7.68789346       0.80225101       5.38567851       4.48347999      -0.33305393      -2.10728668
Hf      10.13752603       8.10504171      11.03731981       3.37196132       0.32758304      -2.59825832
Hf       8.86130224       4.44366643       6.30382636      -3.57856280       1.95316969       0.68497679
Hf       7.59131471       8.94421347       7.14481751       3.44711072      -2.60062864       3.96985825
Hf       6.62504231       1.63088541       9.35770428       1.91300430      -1.06246477       0.23085203
Hf       4.87285631       2.91439453       6.87818661      -0.46015323      -0.51668804      -1.13975601
O        0.51703501       6.46970013       0.41856611      -4.76061894       0.65812469       1.85898479
O       11.06389391       0.39406343       4.51672129       0.57084054       4.61016766       0.09262113
O        1.91247996       2.24854749       0.10895639       0.93103384       0.07750009       1.03919579
O        5.27494749       4.90884748       6.95678395      -1.29514225       2.23597155       1.84030911
O        3.32746381       7.31542147       8.26024083      -0.58306011      -0.33052391       1.05765448
O        2.82096727       7.27056216       0.60777850       2.05136768       1.22371071       2.74120064
O        4.23679151       5.37859966       9.80783303      -0.08939147       1.12114517       0.53905722
O        7.14665934      10.18543464       5.93051809      -4.51612683      -0.45144734      -2.56074373
O        6.79846632       8.24478701       3.48908834      -0.29283743       0.69026273      -0.09244290
O        6.82945227       2.28915411       2.46929853       1.68374590       1.71892332       0.18541521
O        4.98943004       8.84821185       0.45356094      -2.04885045      -0.38342310       1.78775056
O        0.50792428       1.08815368       1.94546613      -1.19984138       3.94266463      -2.33811557
O        7.76566407       8.50709680       0.44457240      -0.67443400       2.50231981      -0.08074431
O        4.31468320       2.08373926       2.26445860      -2.61698513       0.25258090      -1.03736161
O       10.54696475       9.94385247       0.80613282      -1.15234547      -2.82113917      -4.04823586
O        3.92801462       3.40395985       5.27671812       0.19117235      -1.55021344       0.26153332
O       10.64893848       4.24860455       9.23281778      -0.88875306      -0.80716572      -0.21933401
O        6.35660968       7.86242899       9.03609113       0.07961337      -0.48330084      -1.37450615
O        1.10822429       6.04473172       2.90505266       0.88792949       0.09473588       1.61509260
O        7.03829153      11.08815878       3.45973039       0.33437468       1.22767663       1.99779157
O        1.45826446       5.34611465       6.93626171      -0.57417394      -1.49790472       1.02783715
O        6.67588461      10.51944186       8.70644701       0.61112554       1.64155845      -1.10767300
O        8.30716989       4.60665483       1.18352084      -1.01984029       3.30635803       1.70576373
O        6.80317641       5.68122583      10.42469227      -0.01396150      -1.70461066       1.27743287
O        8.25194872       2.68973768       9.95094942      -1.52798337       0.44016164      -0.05382062
O        7.31214845      10.95553621       0.71222317      -1.71909690      -0.73827170       0.21855129
O        1.56918586       9.02611747       2.78889791       1.39736883      -0.49986062       0.43354266
O        5.81646408       5.47602502       2.87681412       0.09471957      -0.37442473       1.52384968
O       10.13043518       5.87177422       5.97936540      -0.40732175      -0.06261953      -0.20617157
O        5.48781862       3.14503526       9.15645092       0.06095187       0.69829629      -1.59936057
O       10.58404311       1.32385227       9.32370822       0.59614609      -1.32232503      -2.30794693
O        2.96224983       2.59357190       8.88000120       0.25283492      -1.57169150      -0.57471319
O        2.55015111      10.64430236       0.41134364       1.87143130      -1.93240256       3.58731285
O        1.92415727       4.43672686       9.93328756       0.53340884       3.28896978      -0.32678458
O        6.88805931       4.59775958       5.45349101       0.67955008       1.75395498      -3.85307389
O        6.68682639       1.98873930       6.36620524      -2.24484357       1.43717924       2.75472866
O        3.40741836      10.35383745       4.81184342       0.31196765      -2.98873885       0.78047237
O        2.39346960       0.64617597       3.29487051       0.53266281       2.22390842      -0.08263933
O        9.88602850       4.58003774       3.64065778       1.65674368       0.63972194      -0.68263161
O       10.29118522       3.51242352       0.76744812       0.18409306       2.44512634       0.33993743
O       10.53680260       3.54365750       6.54279664       0.87293411      -2.62484210      -2.53527578
O        8.18184109       5.30892322       8.17275203      -0.56025133      -1.58854820      -0.50372014
O        1.38296691       9.28879947       6.78941124      -1.78161238      -0.19658875      -0.42017396
O        1.57754373      10.68785477       9.15711548      -6.96828657      -2.98765102      -4.57254084
O        9.66756547       8.41556591       6.85874724      -0.89776139      -1.55748634       0.88004341
O        8.50064629       2.98608640       4.63928623       1.62948338      -3.23833978      -0.10479578
O        5.20084521       1.11570600      10.53977149      -0.53961712      -0.39737694       2.57429342
O        5.11325577      10.30623506       2.66478227      -3.25814482      -0.85707905      -0.89210375
O        9.25759348       0.11017198       6.55519737       0.25155015       1.73705056       0.90223792
O        6.22885681       7.72598759       6.07177377       0.97439419       0.01064375      -0.10225313
O        1.41329031       3.32075006       3.97018761      -1.75360877      -0.46950607       0.40419698
O        3.96735056       8.16945647       5.79532861      -1.91523233       0.48296788       0.31090427
O        9.25703078       9.73221437       9.03300772       2.67973635       0.33985177       0.46216090
O        9.28547414       7.25437436       1.76569169      -1.75676392       3.56690881       0.67129342
O        3.37378274       4.48907211       1.42383500      -0.52233943       0.43953878       0.14456018
O        4.06252667       0.93952836       6.62249050      -0.14895766       0.83348155      -0.28412785
O        4.17541907       7.81375296       3.30967600      -0.29238543       3.38250703       0.08623540
O        9.38389806      10.38341576       3.04400033      -0.54376361      -1.39158840       1.04412568
O        8.90595695       6.90057478      10.24400524      -0.85666427      -3.09773232       1.26663408
O        3.18005464       5.97275372       4.54460106      -0.30617508      -0.05869334      -0.87081325
O        0.93144284       7.21825246       5.41301324       0.47927846       0.92402543      -0.61008487
O        4.02266747      10.04387262       9.15597764       0.73695310      -1.69657263      -1.57457232
O        0.30227629       7.26701657       9.30072170       1.26194910       1.30399926      -1.17383759
O        1.55642080       2.20825821       6.67634801      -0.01840224      -1.44661309      -1.51601368
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.36711658 stress="0.03928516902123554 0.007372406466711564 0.005749165229611619 0.007372406466711564 0.04737609065353801 -0.011542810998431467 0.005749165229611619 -0.011542810998431467 0.06253369519895569" free_energy=-2696.36713887 pbc="T T T" config_type=quench 
Hf      10.73156102      10.74457455       7.59065748       2.51636124       2.44994877       1.53269031
Hf       4.90158735       9.05386373       4.36292237       3.09799862      -0.90468763      -3.46680580
Hf       7.49208006       9.66349905       2.32466043       3.76299816       0.79843579       2.31359398
Hf       6.38888920       9.96003449       9.78727425      -2.90632987      -4.72552733       4.79689109
Hf       3.65500442       3.69667535      10.44833324       2.25692684      -0.37404987      -0.06290147
Hf       0.87586513       3.31405020       8.09650768       0.01314917       0.14675101       2.07037857
Hf      11.01203339      10.93400064       2.26158256       2.16717111      -5.46453685       1.97815694
Hf       3.19628454       9.13236699       7.90159754       2.40865106      -4.85268159      -0.94477972
Hf       5.30009052       0.99877784       1.85718593       5.69561337      -0.52190945      -1.77942808
Hf      10.72197812       2.21090488       0.21394510      -0.59002090      -3.08995797      -1.39726620
Hf       3.07546357       9.52250696       1.67253290       1.20117456      -1.17863844      -2.15996001
Hf      10.78998089       1.82028829       4.39928896      -3.01522314       4.09077363      -0.38132348
Hf      10.57759715       5.86605491       1.69256386      -5.81064295      -0.74982141       2.74058664
Hf       0.04600970       7.35617104       7.26528282       0.15538132      -2.17242203      -2.47991680
Hf       2.69034848       2.59392200       2.48516233      -2.67808275      -3.62290241      -2.47103115
Hf       7.72180210       6.88944229       0.88835228      -1.94163211       1.51789934      -0.96126491
Hf       7.59108023       3.90858480       3.41887608      -0.63439549      -0.29315948      -3.17404097
Hf       5.82222815       5.45011781       8.82712136      -2.80180421      -0.05953938       0.75994250
Hf       2.61756186       1.15989986       6.08814773      -2.27304784      -1.74372190      -4.52621535
Hf       5.70967508       5.90227000       5.15321972      -4.29321836      -1.50821463       0.25234360
Hf       3.02868335       5.90733630       2.71195591       1.19466023       3.50562610       1.19154931
Hf       2.38094935       6.33332048      10.61757854       2.62797274       4.20625097      -2.69741334
Hf       0.88058766       4.77206052       4.76509241       0.69006554       1.72820481       1.96705535
Hf       2.95089230       0.41936417       9.50307269      -0.47772048       1.69319702       4.50136014
Hf       1.74626143       8.86068656       5.08895780       1.86700608       1.07740470      -1.88454442
Hf       9.09561730       4.65315736       9.65044565      -0.06500556       0.46963123       1.04684583
Hf       7.54870698       0.66248817       5.75065246      -0.43321619      -1.28978360      -1.12052828
Hf      10.57030593       8.54515538      10.45114496      -0.10972668      -4.26585723       5.04447528
Hf       9.15563842       4.72649279       6.40693926       2.46910431      -1.40873994      -0.69564983
Hf       7.28304642       8.17594785       6.61098457      -3.30573714       2.16385270      -0.14634423
Hf       7.04037372       2.01620466       9.55179303      -0.17201803       2.92780539      -0.81346326
Hf       5.06049045       2.58335321       6.78680645      -1.71911443       5.82164800       2.23177820
O        0.75218867       6.64053945       0.75514146       4.07976777       1.92467460      -4.02288046
O        0.55193920       0.33460890       4.97154836      -0.00927824      -1.35173522      -1.46023454
O        1.36710012       1.90525583       1.07494777       0.79306842       2.76372248       1.37109781
O        4.85591621       4.81861326       7.07600467       1.52454998      -1.98878166      -3.38042413
O        2.85434631       7.47537310       9.04998514       1.15220888       1.79303716       0.39574242
O        3.66714535       7.21843596       0.97730592      -4.09716323      -1.12511236       0.59811692
O        4.69652183       5.42877318      10.48010826      -0.94598080      -0.44484447      -1.86292443
O        6.61379341      10.19187104       7.17470872       4.29885356      -2.54019333      -4.46452084
O        6.81866811       7.94608308       2.51308653      -0.58058750      -0.82291465      -2.47983304
O        6.81046086       2.33027389       2.50376743      -3.04821425      -1.44447065      -0.89688750
O        4.70898932       9.20728722       0.00416138       0.56580605       2.92190102      -0.44136887
O       10.17831492       1.52437054       2.23010467       0.04544437       1.77594969       0.43422183
O        7.33673488       8.05747676      10.36908545      -1.44606094       4.44404149      -1.41069984
O        4.19874304       2.22702858       0.99964822      -2.15378077       0.45233417       1.68574169
O        0.12883806      10.04981097       0.61319135      -1.28981631      -0.95405227      -1.62570325
O        4.65403673       1.68674237       5.19402316      -2.23193493      -0.58085050      -0.99370782
O       10.61699718       4.95193715       8.14130179      -2.49811666       0.19328375      -0.01198372
O        5.53159829       7.10178626       6.87236001       4.07114843       0.49916474       3.30141867
O        0.94377682       5.87602446       3.01155309       2.43244111      -0.29702866       0.18075504
O        6.77361120      10.54021490       4.17053338       0.27394156       0.26912192       0.74333893
O        1.53471485       4.43701899       6.79204447       0.33442408      -0.75977577      -2.47738687
O        7.41274497       0.27101965       9.16018434       3.11197275       0.29488754      -1.43667327
O        7.78187920       5.09114274       1.70287752       1.63559513      -0.66823839       1.42765374
O        7.23498886       5.74510354      10.15257132       1.43304643      -3.36048357      -2.68856507
O        8.50166828       2.91094524      10.47514892       0.44399136       0.02202929       0.95554953
O        7.13586195      10.70057684       0.75199252      -1.29950969       0.46912618       0.09355179
O        1.45667544       9.05669923       3.09676988       0.28655247       0.72548866       0.04971240
O        5.46505947       4.77649026       3.46560231       1.27347344       0.58156019       1.97073576
O       10.50223051       6.04795864       5.36545906       0.64457648      -1.33614502       2.81436666
O        5.46958118       3.39904872       8.85907866       0.16421124      -0.63583609       1.94121497
O       10.96919774       1.74015791       9.40444340      -0.83469987      -1.25775466       0.04261914
O        2.25347828       2.53639772       9.69980645       1.30642261      -2.41774608      -0.97001324
O        2.49862571      10.60023290       0.10836836       1.23242896       1.28642291      -1.09506969
O        2.46628221       4.91392833       9.22175049      -0.42277098      -1.76209240       2.76458680
O        7.46752940       5.21405190       5.32448468       1.88040145      -1.28069727       0.09788370
O        6.83987278       2.24610408       6.69953435       2.33563297      -2.42927660       0.28160091
O        2.57757881      10.36774468       6.31163597      -0.69349241       2.06887440      -1.06456426
O        2.33319991       0.40582915       2.75098672       1.75081000       1.55949829       0.25846893
O       10.08274305       4.48255873       3.37287971       0.06505139      -0.89962188      -0.91294937
O       10.78942219       3.89693570      10.71522183       0.04229160       5.81975017       0.51710412
O       10.34181337       3.09467625       5.88764246       0.53973913       2.13567066       0.49510480
O        8.34126569       3.65573784       7.92957949       0.01340500       2.96969630       1.33641858
O        0.36117145       9.33483705       6.43185792      -2.60593022      -1.84692049       1.65037076
O        1.76596016      10.34574883       8.60342475      -0.10365948       0.38074946       0.52546323
O        9.08937350       7.40947629       6.92565738      -1.04851796       0.05621192       0.88636493
O        8.46486006       2.35638891       4.37875151       0.27379222      -1.74905454       1.95972779
O        5.59873202       1.31110510      10.52380984      -1.76740837      -1.18568132       1.24963184
O        4.76122826      10.15049202       2.63118430      -0.77887071       1.89820704      -0.71203503
O        9.17045912       0.09480457       6.70489822      -0.97856996       0.78686872      -1.43900049
O        6.37377115       7.76307539       4.73540647       1.42169318       0.28434279       2.24568397
O        1.74966451       2.82397738       4.38435519      -1.33336362      -0.79992952      -1.42008625
O        3.99055323       8.82624799       5.89117516      -1.71063295      -0.97570857       1.94852332
O       10.06877439       9.64557362       9.15020146      -1.02990723       2.49329927      -4.06983005
O        9.25129937       7.99694004       1.60659977       0.69758084      -1.00582221       0.19285826
O        3.32936829       4.42128526       1.43238580      -2.48921981      -1.31619931      -0.78268586
O        3.58556601       1.49288198       7.66958215       1.37860489      -0.09094812       1.63862624
O        3.65323201       7.68347428       3.52058445       1.14587744       1.82517201       0.77263621
O        9.48424122      10.06427079       3.05603963      -0.46069974       1.23482402      -0.34062573
O        9.37249043       6.72544800      10.80720568       2.99647428      -2.95272214      -1.40026921
O        2.90825781       5.45880190       4.64506251      -0.65509875      -1.59641367      -1.95876736
O        1.80800852       7.26494504       6.11770949      -2.05139538       0.38457107       1.23541350
O        4.93317744       9.87207840       8.28375662      -4.27408222       0.74935508       2.95795843
O        0.48412581       7.29279660       9.11112144      -1.24681537       1.47167995       1.45241478
O        0.95809069       1.46304508       7.01136344      -0.45699933       0.97025614       2.08224140
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.68419302 stress="0.03296572854971971 -0.00038264371857697256 -0.014234634480318588 -0.00038264371857697256 0.029352963124950376 -0.001373222253674768 -0.014234634480318588 -0.001373222253674768 0.022759807630816732" free_energy=-2705.68419302 pbc="T T T" config_type=quench 
Hf      10.22520377       0.48763430       8.56846957      -2.57946034      -2.65505683      -2.54767221
Hf       5.64143516       7.51197051       2.03208778      -1.49425467      -3.02459870       4.72377422
Hf       7.89645093       9.02444437       3.06991554       4.03544764       3.95456475       6.59586204
Hf       5.21115131       7.55014117       9.72482084      -1.57510959       2.73455321      -2.27214522
Hf       3.11786859       4.79668105       0.55378448       5.74996099       0.43214796       3.99666633
Hf       1.64695225       3.58896110       8.61873862       2.70660049      -0.73022677      -1.46927802
Hf       1.34477604       0.99553859       0.09072761       0.06434405       0.83445780       0.85440209
Hf       3.77684904       8.54360479       7.16973783      -0.51610800       0.30211835      -0.56014768
Hf       6.95324636      10.49802259      10.93919612       6.00068615       1.19332575       1.47454338
Hf       0.55335762       3.60075359       2.66842138      -0.02549543      -0.79561459      -2.58290658
Hf       3.55776577      10.82385266       1.46098133      -3.33938930      -3.87831050      -3.67816541
Hf       1.05403833       2.53364975       5.72570937      -1.87315845      -1.44361252      -1.18798934
Hf       8.94217049       6.03089080       2.05435188       0.88571211       1.91726227       4.63564094
Hf       9.92748895       8.34666088       8.30222488      -2.31726242      -0.43454373      -1.76564111
Hf       4.10198467       2.68931416       3.41806990       1.19056512      -0.30352800      -2.41378209
Hf       6.98976990       3.97771186       1.23323596      -3.88598707       1.44628887      -1.84154045
Hf       8.39380231       1.46020259       2.97201523       1.18686125      -5.51045214       1.56235188
Hf       6.80997391       5.43369453       7.72501047       0.18404471       2.25825895      -1.76514969
Hf       2.40953044      10.79238697       4.59061098      -0.75217858      -0.84430116      -0.68198494
Hf       3.37687393       5.39419221       5.18546370       0.81361525       4.31385764      -2.51222475
Hf       2.13815569       7.68793123       2.36685163       0.33541627       0.56648738       4.77301102
Hf       1.38167812       6.74835733       9.60612039       1.08672825       1.09934886      -0.03397932
Hf       0.40594878       5.81430580       5.69410374      -3.53334607       5.78420624       1.14805324
Hf       4.87906057      10.92553337       9.09707437      -3.31676065       1.72211639       0.80407053
Hf      10.64314797       9.53309396       4.50499910      -0.50880331      -2.57266556      -0.55976784
Hf       9.93933964       3.95757661      10.56421819       2.52930394      -5.16300149       0.63421392
Hf       7.86528315       0.67495155       5.88055250      -2.14461594      -2.98508578       0.30254831
Hf      10.74033730       9.53140675       0.41783380      -2.68795468       2.59772715      -0.49737081
Hf       8.12039535       4.56299379       5.04108928      -0.73713849      -0.60856490       1.48316062
Hf       6.73860138       8.38691606       6.00863859       5.45781166      -3.34159246      -0.68494460
Hf       7.58968969       2.44026159       8.69326787      -0.73295188      -1.54612278      -0.19494645
Hf       4.51530532       2.63822139       7.05030695       0.67006061      -1.36478022       1.03828067
O        1.45322637      10.18332513       0.86093780       0.19521428      -0.33985493      -0.25506304
O        0.50597249      11.07934862       5.02459115       2.23758179       3.35977726       1.31970251
O        2.78283483       3.59762686      10.46266299      -3.46727203      -5.07446589      -6.94016525
O        3.69987416       8.86483506       2.59847681       0.73394141       0.79033102      -2.23475176
O        3.67485688       9.34960044       8.91495994       1.33283737       0.65494182       0.65740655
O        4.69872287       7.70059809       0.50306169      -1.32675578      -0.02621235      -3.23138985
O        6.54248497       0.89072226       9.49547068      -0.16449818       0.28117198       2.16753564
O        5.35692048       9.46848416       6.38616378      -2.16898918       3.63212860       0.23390814
O        4.21686397       6.37666385       3.33701806      -0.98416459      -1.24303980       0.78884346
O        5.74391572       3.36744709       2.69724395      -2.01325362      -2.77129689       2.37804090
O        5.14827704      10.81785411       0.36840214       0.31339137       0.05959006      -1.14194636
O       10.80095344       5.17053970       1.76740634       0.52053912      -1.18289955       2.46468544
O        4.88733968       4.10222548       0.63562472       1.80956420       1.64921090      -0.36215061
O        2.66115915       3.79715468       2.14002273      -0.98086414      -1.26993563       3.92742823
O        8.37969159       2.69075934       1.60640006       0.59793274       1.12706791      -0.62942440
O        2.93724643       2.05089237       5.44301008      -2.49979234      -3.34133073      -1.68173513
O        6.20702613       6.04698496       9.53018349       2.30119780      -2.60937040      -0.05429823
O        6.02739619       3.64006953       8.00286383      -1.51003833       0.52540962       0.36581202
O        1.60125267       6.66533725       4.11587746       0.40253715      -1.62622312      -0.48525814
O        8.96383767       7.39717719       3.86596485      -1.50918217       0.89406434      -4.48727127
O        0.44074812       6.87067024       7.95899908       0.00055159       0.02322756       0.50848918
O        9.68706216       2.45656435       9.03266373       0.18812895       0.92174485       0.61575735
O        8.89277703       5.11608660       0.37097361      -0.97373126       0.81814087      -1.82422705
O        7.50870127       3.21281056      10.51901944       0.93950129       0.49961173      -2.57340346
O        0.00371320       2.67515235       0.67091701       0.03304550       1.24845480      -0.48458405
O        6.31341237       8.12834957       3.94717098       1.17773395       1.09787674       0.28837880
O        9.41002286      10.84506488       3.53661297      -0.02840631      -0.87449652      -0.06820749
O        6.93614931       0.20482627       3.65957589       0.99422467       0.87807967       0.86090549
O        9.55823898       5.62176209       5.68243476       3.35527752      -0.64753689      -1.78995837
O        4.41480921       3.54652720       5.26464384       1.48553651       3.05425226      -2.27697139
O        0.65002623       4.75204223       9.86720681      -2.04904474       2.10028158       0.21826167
O        3.87996039       0.98934334       7.96499085       0.71340288       2.26929173      -1.33073600
O        2.99781703       0.56111013      10.37360127       0.55109439       0.06498728       0.67430650
O        3.38425512       7.01876741       8.96281779      -2.31103497      -1.39029503       1.92213206
O        6.54296714       5.67796259       5.37761388       0.25569121      -0.23737004       3.44560150
O        6.41014230       1.40724600       6.98667693      -1.08524478       0.98449667      -1.93003522
O        2.69383098      10.04113787       6.22729622       0.97203659      -1.32506983       0.27377895
O        2.05106142       1.27168030       1.88490031       0.36233952       0.07472564       0.44766679
O       10.64693193       2.44212919       3.95063860       1.89540131       1.49790791      -0.49763334
O        7.77261486       4.73958418       3.11755069       3.11263473       0.45969217      -1.22059179
O        0.60127801       4.30605453       7.08377974       0.26481368      -0.15891369      -1.38137313
O        8.30719366       4.12056212       7.08201844      -1.99813744       0.03104395       2.48198508
O       10.36603758       9.90640412       7.44608547       2.36849211       2.42016187      -0.65676050
O        1.18906143       1.92792612       7.51817854      -1.12205323      -1.06946447       2.96813480
O        8.30758086       7.58887852       7.27339210      -0.26546842      -0.73452852       1.80390644
O        8.24401926       2.32657046       4.92816189       0.05844920       0.73137883      -0.48489843
O        9.12429025       9.69171071       9.55870894       0.05794822      -1.34020245       1.88453120
O        4.14266549       0.45670211       2.93275516       1.47440752       4.44824281       6.57277172
O        8.30927440       0.32087828       7.93707110       2.63594729       3.15382734      -1.52514658
O        7.09679515       6.08036434       1.27403163      -2.32802928       3.12264936       0.97073861
O        1.40946937       4.17231023       4.65337184       1.21485524       1.47850126      -0.42734736
O        5.61718118       7.45442057       7.57275959      -0.08792096      -1.47500533      -0.75031868
O       10.86665165       0.02154823      10.23528283       2.92558610       2.37276305       1.70647573
O        8.73653693       0.11727227       1.03447044      -1.89797751      -1.70719347      -0.74127482
O        2.22082744       6.48078408       0.79141509      -2.11573238       2.81280569      -1.46273557
O        6.45089421       9.49952943       9.35323922      -2.01127089      -2.18102888       1.09714748
O        1.54120657       9.34368220       3.49735601      -1.18245630       0.93922208       1.29718202
O        8.45681931       9.64396071       5.64754700      -2.80895436       1.07955634      -1.21097025
O       10.61040861       8.58045911       1.99495200      -0.76881588      -1.81385369       2.12024798
O        3.00829474       6.97978946       6.35965477      -0.15195216      -3.69596699      -2.34441921
O       10.78483195       7.99378565       5.62715117       1.63371615      -1.50014317       0.36480086
O        6.78610857       9.12862324       1.62842746      -1.16347506      -0.64384292      -4.16931499
O        0.12861069       8.15946492      10.34980014       1.38546519      -3.26702791      -2.71326386
O        3.24262279       4.29529202       7.55997787      -0.40368582      -1.96471193      -0.23588019
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.56223384 stress="0.02011422398231515 0.007491747179537924 0.007325450363980246 0.007491747179537924 0.05962464941118682 0.0008469658228581737 0.007325450363980246 0.0008469658228581737 0.06700961605368597" free_energy=-2712.56223384 pbc="T T T" config_type=quench 
Hf      10.17545899       0.67164877       8.53108454       1.18590429      -0.71780067       0.33613349
Hf       5.54209111       7.31775446       2.69194894      -4.06669673       1.91376964      -1.60508910
Hf       7.67635555       9.71477699       3.23304678      -1.93765381       0.62568617       0.23815690
Hf       5.18573427       7.68934864       9.88422422      -1.70654930      -0.59277992       0.50891997
Hf       3.23887938       4.50615161       0.36713667       3.79598788      -1.10184002      -2.60133238
Hf       1.27317236       3.28798648       8.53257215      -0.37905681      -0.98590459      -2.14088422
Hf       1.54186490       0.93746338       0.69719987      -0.55834411      -1.28875717       2.19716847
Hf       3.30899822       7.72363371       7.15388325      -0.47781631       5.01933238       0.35313033
Hf       7.44294141      10.59144329      10.84205522       1.59596782       0.75661329      -2.03993182
Hf       0.57940078       4.17760112       2.63015764      -1.94681447      -2.73197138      -0.53130403
Hf       4.21561239      10.32566633       1.43466070      -0.70105419      -2.08480696       0.94181323
Hf       1.17069980       2.34544969       5.37654579       0.86495330      -2.99675577      -0.16945440
Hf       9.30106203       6.88284838       2.54123010      -0.51167366      -3.09515725      -1.26595220
Hf       9.98240455       8.25049265       7.66700579       0.41583463       2.10348688      -0.90250729
Hf       4.14986275       1.96260228       2.96108611       0.22473268       3.84387002       3.56020470
Hf       7.18834304       4.68698536       1.20381038       1.47592024      -1.35525427      -1.10915835
Hf       8.99905687       1.67777070       2.62558495       1.18729019       2.88444126       0.43642788
Hf       6.85749854       5.69032134       7.81798255      -0.87376643       0.32736492       3.07182015
Hf       2.66790644      10.31644053       4.02887461      -0.65351954       0.25729327       4.60620452
Hf       3.29168436       4.90145140       4.62257494       6.53318292       0.84534354      -0.82242592
Hf       1.43198260       7.81089437       2.49492928      -0.95956603       0.41637693       2.11345842
Hf       0.77935891       6.62326479      10.17684597       2.98118733      -0.79916525      -0.32979008
Hf       0.67223168       5.93704746       6.00468802      -3.53078753       2.00992100      -0.53331450
Hf       4.46017679      10.83181788       9.56215145      -1.27297347      -1.62173099      -2.90426368
Hf      10.76361128      10.20271963       4.98380625      -1.95283925      -2.00353615       1.08535138
Hf       9.79440109       3.72241783      10.80774150      -2.81152922      -0.59180045       2.26319337
Hf       7.94505120       0.88898585       5.67777354       0.65990883       0.47329718      -2.24652572
Hf      10.51448830       9.65195359       0.22784023      -0.72511004       2.64159885      -1.14809370
Hf       8.17946300       4.60146468       5.27629671      -1.75476640      -2.13185033      -0.05879442
Hf       6.38442292       8.20220316       6.23826077       1.49816890       3.62025668      -1.14028923
Hf       7.15320437       2.53190200       8.26025705      -2.14473002      -2.37443043       1.28638266
Hf       4.39877880       2.23131659       6.43585047       0.49116880       1.36430401       2.90172127
O        0.92075776      10.18590249       1.27895098      -0.06992595       1.45032439      -0.93554863
O        1.19484216       0.17188797       5.18546370      -0.24173131       1.76690537      -0.32271333
O        2.63461448       3.49014965       9.91589894      -0.91914037      -0.48265375      -0.06592700
O        2.89919485       9.08185358       2.45075652       1.85038507      -1.24557800      -0.30140544
O        3.44609985       8.95049881       9.18219963       1.91402169       0.36642393      -0.49351377
O        4.70573685       8.31457807       0.89239304       0.87510610      -0.13198871      -0.31306223
O        7.17944047       1.20419736       9.73698710      -0.94727120      -2.01839919       0.13497844
O        4.79267928       9.12436923       6.69907528       0.08747306      -1.19572868      -0.03325088
O        4.67960250       5.86684276       3.49858426      -1.69459761      -0.33463729       0.06244680
O        7.16160566       3.07086233       2.01677547      -1.38217472      -2.27796737       0.58327073
O        5.54514309      11.02517654       0.26810629      -0.36793734       1.07333063      -0.46775300
O       10.67240162       5.75713051       3.44353848       0.69709545       0.30241285      -1.71164742
O        5.39622342       4.87110034       0.34718013      -2.62608057       0.37688645       1.58343256
O        3.05605552       2.79163355       1.57636745       1.98792679       2.25286770      -3.14633119
O        9.48277849       3.45374051       1.74322144       2.18549908       0.41189128      -2.07211627
O        3.15640468       1.53832098       5.03130601      -0.14081208      -0.56260674      -0.36863592
O        6.67837744       6.41255949       9.72992647      -0.24913370       0.16843718      -1.42266402
O        5.50027790       3.57034100       7.69340950       0.71904052       1.56100002       0.31606741
O        1.84183230       6.11933884       3.96748340      -1.09871844       0.79096703      -0.84229663
O        9.40569076       8.92229559       3.27848333      -0.29413378      -1.14052292       0.71041849
O        0.97348609       7.10979324       7.75300221      -0.21524613      -1.92350767       0.00635453
O       10.64558038       2.54045258       9.39972542      -0.17939137      -0.15477609       0.74139238
O        9.17924184       5.72731306       0.79160869      -0.31032502       1.05362235       1.13353420
O        7.83069940       3.40703260      10.46477651       2.48780987       2.16427239       0.66867017
O        0.64324650       2.55966015       0.92822370      -1.46559097       2.75150348      -0.06130559
O        5.87367869       8.63878035       4.05492311       1.46256863       0.27237390       0.48709315
O        9.71678654       0.65839321       4.37690502      -0.49340454      -2.32004890       1.11829639
O        7.56019013       0.55170295       3.18245162      -2.17132999      -2.89428070       0.24244835
O        9.72160537       5.43280083       5.95899089       3.29899010       1.28155479       0.89128166
O        4.87779232       3.40096908       4.25691644      -1.73317817      -0.99380101       1.16193481
O       10.84329747       5.05784689       9.77682198       1.93111776       0.61768369      -1.14839750
O        4.11534775       1.06664644       8.18360617       0.54090683      -0.50567467      -0.24051864
O        3.02588318      11.00741927      11.05820548       2.31206656       0.06831554      -1.27364795
O        2.84589259       6.35488281      10.08397763      -0.39393467       0.26995890      -0.57721585
O        6.91084589       6.34561203       5.79929483      -0.39088847      -2.61114962       0.41713809
O        6.32610623       1.79067843       6.26550942      -1.14613772      -1.86446559       1.83943300
O        2.53209505       8.98830325       5.51063842       1.55581227      -0.61681958       0.67812143
O        2.54816567       0.80165477       2.54078703      -1.66235161      -2.48564971      -1.18248059
O       10.82604870       2.45025836       3.57112352       3.64462680       3.30262699       1.43613149
O        8.30666639       4.91701807       3.55063116       0.49398328       2.52772218      -2.93787065
O        0.73847371       3.97832677       6.47089151      -3.39533607       2.39861888      -1.02674393
O        8.07778462       4.07327085       7.93640732       1.23543494       4.61477819      -1.71532335
O       10.03840368      10.37728548       7.03367330       1.11128101      -2.78535134      -0.31364034
O        0.65011998       1.50005146       7.52288730       1.97420278       1.93753416      -1.36099810
O        8.04906513       7.60157705       7.62152814       1.01436471       0.43075362      -0.05996372
O        7.84475858       2.61088965       4.67718786       2.57560371       0.94588403       0.17711128
O        9.03344491      10.42720698       9.63110091      -2.99837615      -1.68630416       1.26011690
O        4.68837145       0.07764010       3.27092953       0.36265593      -1.78078103      -1.29369403
O        8.80074853       1.49499094       7.30609437      -1.46657482       0.95647447       0.74999159
O        7.23032342       6.76826433       2.56001881       3.73512443      -1.07500634      -1.51063184
O        2.36351686       3.52789811       3.72166997      -5.27180663      -1.58305114      -0.23909783
O        5.06846178       6.87761181       7.76373772       1.09555816       0.20366050       0.61291932
O        0.11372323      10.67115770       9.80085093       3.44306025       1.86332536       1.45061935
O        9.52597790       0.21676327       1.15495419      -1.54695493      -0.00959303       0.03533994
O        1.78271166       5.56527457       0.94454701      -3.60301843       0.92182539       3.17665839
O        6.03635708       9.40006264       9.43309991       0.71980132       0.93528924       1.23821048
O        0.91686295       9.31634924       3.66774970      -1.15419988      -1.50196250      -0.72521320
O        7.72779254       9.96861939       5.63257624      -1.39244290      -1.66008442      -1.23112091
O       10.86672785       7.98704147       1.41235851       0.84719684      -2.64281566       0.29615486
O        3.24294746       6.24386834       5.96811372      -1.54160176       0.03470117       2.09362478
O       10.77643576       8.06966479       5.86433882      -0.99891261      -0.28062132       0.69837918
O        7.31168605       9.13989947       1.25277131       0.85595901       1.69832088       1.10371428
O       10.82069827       8.20009898       9.85448329      -0.92026531      -0.82941078      -1.33941760
O        2.71581850       3.59168619       6.94694358       3.52329180      -2.80642341      -0.72211278
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.60409053 stress="0.06303714017470202 0.004508235051135257 -0.004158917726981228 0.004508235051135257 0.07315470995418485 -0.003449238434923991 -0.004158917726981228 -0.003449238434923991 0.05110362386833302" free_energy=-2710.60409053 pbc="T T T" config_type=quench 
Hf      10.63263916       0.58736167       8.43042604      -3.77390527       0.76654003      -0.10048277
Hf       5.11889711       7.29957766       2.48819853      -0.31713982      -0.59849896       2.27281250
Hf       7.51945756      10.02415345       3.29870700      -0.02483841      -0.03026937       0.01043671
Hf       5.39075014       7.61380251       9.88906726       0.81159977       0.41051742       1.89171097
Hf       3.59313237       4.36903343      10.91451673      -3.59185806       0.49219438       1.95189248
Hf       1.17137158       3.42907999       8.01703331      -0.47112646       4.39260101      -1.60201223
Hf       1.72749449       1.04227949       0.78596725      -0.54224862       0.90590691      -2.94273257
Hf       3.33238639       7.95848737       7.22474695       0.00238595      -0.26294540      -1.43013585
Hf       7.29987312      10.78944063      10.79922735       0.03907405       0.10356581       1.34328819
Hf       0.89237016       4.57450482       2.58959812      -1.24306964      -2.67380017      -4.39858250
Hf       4.42049852      10.07072696       1.45224215      -3.70149208       0.67617900       0.20133336
Hf       1.16444445       2.17090827       4.86216178       1.82552058      -1.10502094       1.34529757
Hf       8.90405970       6.86269069       2.32388303       2.91386759      -0.00444249       3.73251734
Hf       9.99066489       8.42324944       7.82793366      -1.58313738       1.07467875       2.08588667
Hf       4.48979253       1.75118877       3.18253048      -1.73255723       2.16642883       0.07376293
Hf       6.75256925       4.88258083       1.27270019      -0.75016549      -4.77084162       2.06173839
Hf       9.26021327       2.01731840       2.93212037      -1.65667185      -1.02134104      -2.11434732
Hf       6.72692029       5.41960270       8.11395573       0.26900033       0.45364708       1.30685422
Hf       2.91407753       9.84712376       4.74093939      -0.00744115       2.47121698      -1.16277277
Hf       3.65128144       4.82808798       4.90536375      -2.22465053      -2.42650884      -2.63270574
Hf       1.04966357       7.57578857       2.57386528       0.84023536      -1.29818945      -0.89105585
Hf       0.75502728       6.51821099      10.47259733       1.20508649      -0.65483559      -0.90159924
Hf       0.60872163       6.04020568       6.01268601      -1.13763277      -3.12369315      -0.60130931
Hf       4.38756967      10.78757603       9.21254435      -0.03593849      -2.10198198       4.76167384
Hf      10.51903533       9.75676836       4.95466779       1.78047404       0.42272568      -1.14450455
Hf       9.41757877       3.87439614      10.81694919       0.24881540       0.48449928      -1.82612228
Hf       7.76690155       0.88040605       5.43731477       3.10490709       3.14598403       1.62551099
Hf      10.51250485       9.95607182       0.01058812       1.89000897       2.35362016       1.91828452
Hf       8.02469341       4.72588566       5.34588551       4.27573327      -0.42428054      -1.74862251
Hf       6.51839492       8.44553875       6.08784428      -0.04278081      -2.68162587      -1.46311901
Hf       7.28873863       2.22513611       8.38711644       1.19576547       1.90211982       0.66968905
Hf       4.42655749       2.18104832       6.85972035      -1.97371741       0.59336496      -0.41101854
O        0.48796408      10.98603377       1.43225362      -0.61930985      -2.99282518       1.09632738
O        0.82911746      11.05635821       4.98683002       2.36697080       2.24668008      -0.47519044
O        2.13282603       3.45701130       9.53394046       3.56018951      -0.22732688       5.11548688
O        3.33913935       8.74115105       3.00522377       1.54167983      -0.90133271      -0.79849661
O        3.60377647       8.97900204       8.77924440       1.55853194       0.99076791       1.47444348
O        4.48584397       8.04496717       0.63371992       1.29594861       2.11677369       1.24571159
O        6.27338623       1.12137266       9.64079699       1.16246735      -1.73603569       0.01035165
O        4.54945521       8.89792053       5.70391168      -0.69335913      -0.05854060       2.04893425
O        4.31022225       5.69050506       3.25094256       1.43319675       2.62054011      -0.17279076
O        5.87128583       3.78640495       2.59649048       0.58866491      -0.37202509      -2.47794163
O        5.64049592       0.16807569       0.89774402       3.26458204       1.01560526      -3.38277651
O       10.71807520       6.44994730       3.39272206       1.22930649       0.12116123      -0.87044622
O        5.14211566       5.70630321       0.12943853       0.00797903      -1.61679922      -0.19366126
O        3.52966541       3.25142507       1.45521704       1.07667782       1.17138965      -3.63762958
O        8.40687082       3.54119766       1.54537550       1.79216978       0.01992396      -0.16159778
O        3.60330918       0.78239156       5.00110979       0.56451963      -0.26960961      -0.65320115
O        7.23510793       6.62970708       9.69674270      -2.25979366      -0.49904884      -1.50182320
O        5.42184351       3.28754474       8.54600443       0.24181249       0.98761820      -2.56663222
O        1.91229702       5.42593158       3.83301545       0.20793788       1.78553400       1.01457706
O        9.35306317       8.77274969       3.34686520      -1.32914615      -0.96611531      -0.23188714
O        0.71614375       5.35564801       7.85528761       0.28080306       2.80079553      -3.82155188
O        9.82448657       2.60643648       9.50366560      -0.30894062      -2.62085368      -0.87266930
O       10.57248476       5.89226269       1.03007969      -3.10971668      -0.76806092       1.09652948
O        7.43736695       3.84165367      10.14331453       1.31129590       1.09784987       0.23953995
O        0.94352480       2.58448283       1.53494744      -1.04255228       2.98835719      -0.44077105
O        6.39913977       8.00988770       4.10415128      -0.03525465       1.03805097      -1.82131830
O        9.61061733       0.26961512       4.20320399      -1.25887697      -0.33387168       0.47567170
O        7.55808373       1.08192110       3.42166981      -2.61395630      -1.68227903      -0.16234724
O        9.96955730       5.38017158       5.52386677      -1.55251087      -0.75777927       0.98200547
O        4.95190172       3.31599899       5.09420360      -0.05700334      -0.46191102       1.25794544
O       10.76149432       5.02111076       9.75726398      -1.49311393       0.02409926       2.34294543
O        3.54814611       0.54698909       7.91038081      -0.04611451       3.45999295      -3.56392373
O        3.07585688      10.75177469      10.69759406       1.78391601       0.49757603       0.66434156
O        2.65291713       6.40472978       9.70663771       0.27641786      -0.68284238       0.56520734
O        6.95746739       6.21877219       6.07064415      -1.74058803      -0.30740615       2.41951919
O        6.35695134       1.58495624       6.54540643      -0.49826578       0.11767481       1.57636423
O        2.13123312       9.21144272       6.28788415      -0.32742996      -2.07682590       2.14851641
O        3.27317145       0.74921267       1.89184476       2.19274834      -1.48870960       3.22648315
O       10.94133285       2.72285614       3.62092150       0.29162145       1.54409915       0.57753314
O        7.86610754       5.36678117       3.49573944       1.74894255       1.94418103      -1.95796506
O        1.31254028       3.92541438       5.77858544      -3.10086729       0.89800933      -1.58514965
O        7.92622762       4.05042706       7.37342015      -1.01756461       0.36982886       0.38068420
O       10.72897677      10.14097309       7.18087865      -1.49691052      -0.12495741       0.54872174
O        0.39681773       1.80066442       7.38653564       0.73819175      -0.99257610      -2.47246905
O        7.96812047       8.20553616       7.30524288       2.69191652       0.23223992       1.61766100
O        8.56232874       2.80376137       4.83362856      -0.54378877      -0.41395413      -0.07178441
O        8.88547537       9.82569005       9.70483754       1.85370913       1.29317443       1.62689809
O        5.40541756      10.68910269       3.16522439      -0.54805550      -0.05623520       1.08911205
O        8.68461566       0.95910724       7.39697826      -0.11057469       0.54843973       0.53262350
O        7.07165591       6.92918586       1.67884434      -1.78679792      -1.48786735      -0.91562238
O        2.71808674       2.87036428       3.85346504      -0.07421712       0.11685107      -0.02971394
O        5.23536364       7.27936966       8.00569177       0.47543770      -1.99384646      -2.09926090
O        0.40466532       0.36812012      10.17551985      -0.41551870      -1.32427945      -1.09530698
O        9.29881823       0.64553807       1.04571945      -2.10405621      -1.16459774      -0.78763536
O        1.89067182       5.64233208       1.01665930       0.32052178      -0.63910527       0.92655144
O        6.21842042       9.66172520       9.55578059      -1.39801818      -2.01825724       1.20160403
O        1.00546282       8.86757359       3.87935204      -0.34627350       1.06890744       1.47143151
O        7.61911750      10.02650555       5.50320136      -0.72148683      -0.11591541      -0.82932264
O        0.35392865       8.27497178       0.88291088      -0.55260554       0.52999913      -0.02166128
O        2.98714149       6.36354869       5.86185154      -0.54855578       1.23581206       2.60272780
O       10.55914145       7.96870350       6.08008032       1.23858408      -2.06815740      -0.02110699
O        7.43950134       9.40699943       1.58162280      -0.35279246       0.33349250      -3.76671699
O        0.32697568       8.26333390       9.39635822      -2.54806922      -0.23502255      -0.77088657
O        2.88852464       3.37002022       7.03213493       3.96324166      -1.39796968       0.77324136
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.14619033 stress="0.047377110772031064 0.004245858041920069 0.009943290647971987 0.004245858041920069 0.049278346485031925 -0.0008405541826765371 0.009943290647971987 -0.0008405541826765371 0.03941424522751344" free_energy=-2696.14619033 pbc="T T T" config_type=quench 
Hf       9.83353731       8.82049503       6.16415827      -3.11211327       2.41395112      -3.22137595
Hf       6.09667809      11.02786275       2.43903523       0.32469747      -0.30318419       0.97436390
Hf       7.22493545       0.84291750      10.79768098      -0.05739628      -2.70686808      -1.31559689
Hf       4.79787754       8.96295297      10.64189595       3.10408741      -1.29913082      -2.01165756
Hf       3.94829161       1.50647809       0.00464689       1.64188072       0.35024118      -0.02772672
Hf      10.54950623       2.47932473       8.43301550       0.21348655      -2.16347524       1.14155286
Hf      10.12709008      10.92143119       2.65525068      -3.32567346      -5.11731279      -0.51223370
Hf       1.95596773       8.86800211       8.42589511      -0.75734400       0.98431283       2.42466887
Hf       7.45985841       4.53919154       1.81284490       2.96204203      -0.97621013      -3.17532832
Hf      10.13117327       2.97322027       0.93957168       2.59994968       2.81382625      -2.72896402
Hf       2.43357372       9.57515943       1.51861669      -0.12962057       0.84705998       1.35626157
Hf      10.89718364       0.93832398       5.65557853       1.75946826      -1.30300190       1.28285406
Hf       1.01662675       5.52100917       2.87309637      -1.42146375      -1.74394999      -1.98572479
Hf       0.28353790       6.45834171       6.55367955       3.73043153      -4.77800958      -2.82513157
Hf       1.70598559       2.08515000       3.00044148       3.04391471       0.24933031      -0.97793579
Hf       9.55359487       7.10665707       2.47144393      -4.13884886       0.56235385      -0.37542285
Hf       8.95744248       3.88709866       4.74253208       0.27522474       0.08771931       0.09973994
Hf       7.21356637       6.34227437       9.89928784       3.37057544       4.39389914       1.34971785
Hf       3.87150678       0.11797637       5.00363394      -0.82516546       0.34122135      -1.80889166
Hf       6.33724395       6.23599842       5.31414136       0.37348469       0.01409865      -1.64178465
Hf       4.59707448       5.95621982       1.95939613       1.03605335       3.91679905       0.72883305
Hf       4.37195767       4.95197736      10.24565614      -0.38122221      -3.52317403       1.41994315
Hf       2.31748062       4.41595405       5.68687105       4.72251316      -3.31988792       2.07719974
Hf       1.00253658      10.93708228      10.27268175      -2.02732221       0.74396392      -1.33346947
Hf       2.39946304       8.20231835       4.52752511      -2.45267332      -0.79191224      -0.77629536
Hf      10.42945723       5.62357492       9.08280426      -5.53774026      -2.09659539       3.60534869
Hf       5.59721709       2.77078098       4.36707809       1.70289241       0.82470464       3.51539849
Hf       8.91355452       9.49169905       9.41797597      -2.59784410      -0.28324605       5.03160640
Hf       6.95291869       3.41271303       8.04809701       2.42246090       2.38829990      -0.96093627
Hf       4.82543442       8.48523545       6.81598834       1.70843244       1.62131467       0.20851248
Hf       7.48746439      10.95128474       6.84116435      -1.32812998      -0.19002084      -1.91561730
Hf       4.35973788       2.13159433       8.08537186      -3.64314539      -3.15762162      -2.15925253
O       10.78855737       9.86288703       9.20935786       3.72092937      -0.33551110       1.58676470
O       10.04568202      10.29223586       4.61214165       2.86391335       1.77075980       0.57721651
O       10.72350638       1.35121533      10.15838148       2.90104609      -0.18387048      -0.11221820
O        5.97752179       6.86592705       7.18957263       0.80109618      -0.41296147      -1.78131541
O        0.63648344       6.80303601       8.92777242       4.59159079       2.76704152      -2.74212337
O        3.42961204       4.97958900       0.90656229      -0.43766000       0.71923579      -1.05088353
O        5.83467454       3.26151569       9.68229709       0.00748945       3.72068841      -2.90959512
O        8.09057423      11.04894891       2.55623796      -1.86512173       1.43409317       0.47063469
O        7.29918635       3.24310819       3.35896759       1.33692709      -1.51258762       0.17013841
O        9.46719915       4.39124332       2.29229261      -1.28896211      -1.06496810       1.48818174
O        0.65231269      10.23736036       1.11797402      -0.44192607       2.19735326      -1.24824665
O       10.30719930       1.67966551       2.24743264       0.42522245      -2.42165642      -0.80900642
O        5.82660579      10.61639438       0.51745442      -0.16210169       0.31586131       1.65567071
O        1.90904733       0.65520983       4.55095860       1.75459124      -2.13214632      -0.85690064
O        8.39817251      10.37068103       0.15879791       1.79769650       0.05512269      -2.19170093
O        4.36306143       4.44971418       4.93273136      -0.39417052       1.05134883       1.33259620
O        8.43794385       2.46587301       8.42530498       1.38268977      -0.67791658       0.54034825
O        6.66928015       8.83423387      10.04127016       0.85648720      -1.36792773      -2.01606273
O        2.52843006       6.70410315       3.00815756       3.11547247      -0.13626962       0.18528617
O        7.14105088       4.42261570       5.64089512       0.80834466      -1.48515340       1.71329878
O        2.79868763       3.01693707       7.49939372      -1.28226485       5.62927470      -2.51800021
O        5.55949050      10.35528341       6.97687500       2.07287671      -1.44283451      -0.03650812
O        8.07623281       6.30275805       4.12641682       1.18623694       0.14180739       0.64062815
O        8.33369156       6.48868499       0.88551601      -2.02851913      -2.02995854       0.10935542
O        8.62303518       2.06632431       0.11557728      -1.34603626       2.52729430       1.37323399
O        2.16003225       8.59450740      10.38899723      -0.89373527       0.65389989      -0.01547363
O        1.23197072       8.90345346       2.98369454       2.68713254      -0.42740705       3.47977723
O        6.23163166       5.25263330       2.85104664      -5.58232083       3.61573510       4.12308094
O       10.91927913       4.21108201       7.77451922       0.87368892       2.57400696      -0.78154381
O        5.87499314       4.92804771       0.52400156       0.47996799       0.82568793      -1.20470980
O       10.73976816       4.11570063      10.33413638      -1.17187332      -0.36485902      -0.18519617
O        5.22899178       1.08926941       9.50653264      -0.91097662      -1.96158381       1.30156054
O        3.46328998      10.34807183       0.08763231       0.51283973       2.22457222      -1.52167361
O        3.17710663       3.26872094      10.05599256       2.38516204      -1.55394855       0.54912921
O       10.69268893       4.47540180       5.46167827      -0.68901841       1.34609196      -1.51860571
O        9.27251337       2.02069937       6.12217722      -0.16004063       0.41207787      -1.52599557
O        3.26726532       9.48701940       5.96564133      -1.55618931      -1.70814620      -1.09632497
O        3.50989747       1.11230581       6.42965954       1.71070708       0.85791735       3.06700351
O        0.25225360       6.89884869       4.54499526      -0.16002818      -0.55749575      -2.25402956
O       10.92637986       6.23880637       1.48455732       2.85430485       0.54452888       1.28345918
O        0.21314126       1.91620316       4.14024352      -3.81559025       2.07290622       1.65756963
O        8.12443799       5.19260941       8.54128956      -2.22009667      -1.55224294       0.84748951
O        0.71365203       8.44164961       6.42758068       1.34184530       1.57088178       0.51854606
O        2.42388186      10.99912694       8.75112360      -1.91048178      -2.79267474       1.85225477
O        9.84864836       7.01605409       7.14501167      -6.09980697       2.62762729      -0.02400179
O        0.97458761       3.59018935       1.76652730      -0.44287861       0.04376771      -0.11036047
O        5.51819578       2.05316305       1.01592910       0.89736064      -1.38688028       0.94492302
O        4.02896369       2.21264696       3.72307895      -3.57728537      -1.36359814      -1.99534282
O        5.92407592       0.68595686       4.46496241       0.05650237       0.53753619      -0.53959943
O        5.08076788       7.92948397       1.11180475      -2.35951541      -2.60243156       2.41217517
O        1.79403686       3.89879052       3.92077127       1.07608560       1.28647473       1.86805504
O        7.90654099       9.50900148       5.34797514      -0.27309503       0.11685591       4.21736418
O        7.84942823       0.02957354       9.08826066      -1.23815786       0.12417776      -4.43994979
O        5.29911262       6.79004125       9.96666105      -1.89950842      -2.69268645      -1.06354133
O        2.82707567       0.95948878       1.49346645      -2.88080144       0.97725821       1.34395085
O        5.84185635       2.07174827       6.76362344       2.35929157       2.28052340       0.57548264
O        4.13376081      10.16566749       3.05393823      -0.21953185      -0.78447097      -0.80937223
O        9.31592139       8.93346662       2.29951019       1.92761485      -0.29677320       0.30954167
O        9.03947322       7.31270138       9.36089343      -1.51985251       1.11814225       1.62376109
O        4.97419381       7.82844971       4.83272142      -0.53698642      -1.99714422       0.67718718
O        2.25221259       6.36105675       6.07383408       2.23162248      -0.75747452      -0.72584337
O        3.74279934       8.23656176       8.46947051       0.84301318       0.18140636      -1.03479740
O        9.46990702      10.30000360       7.31418299      -1.30266229      -0.32990611      -0.02684770
O        0.83397994       1.32293213       7.37058643      -4.44844597       1.21203290      -0.81255034
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.19232052 stress="0.08011145180480218 0.015469287260991596 -0.00490242515589702 0.015469287260991596 0.027382877331023407 0.0005914771802916574 -0.00490242515589702 0.0005914771802916574 0.049281890014457014" free_energy=-2702.19232052 pbc="T T T" config_type=quench 
Hf       9.25842520       8.90878634       5.83001476       0.39110728      -2.53680894       1.09392079
Hf       6.13393828       0.17526517       3.18259923      -1.72030712       0.00806216       0.36909672
Hf       7.44005571       0.89746545      10.85400744       0.89727247       1.17367716      -1.69536519
Hf       4.70102677       8.99421127      10.25231835       3.30016784       1.39830133       1.32428910
Hf       4.31507406       1.51493870       0.34268209      -0.59174006      -0.27820799      -1.39928721
Hf      10.94913702       3.38220114       8.80043230      -3.10681649      -1.04110764      -1.29037550
Hf       9.81936706      10.25418572       2.14422433      -1.87119861       0.33792331      -0.96447603
Hf       1.91688849       8.28651492       8.69977614      -3.64199151      -2.10890587      -3.15396264
Hf       6.40713820       3.80388654       1.95172104       1.72283754      -0.02522922       0.31863363
Hf       9.96249467       3.04938820       0.95370250       0.44473814      -3.93863761      -4.40444201
Hf       2.72092157       9.64144600       1.75243080      -1.16749958       1.38606108      -1.09213636
Hf      10.80670907       1.33299699       5.27864270       0.99230055       2.13487225       3.53930193
Hf       1.47492821       5.30985469       2.32424802      -0.83369046       2.54698470       0.19337630
Hf      11.08723575       6.27155906       6.20695048       1.60443385      -1.33510483       3.67567766
Hf       1.87088212       2.20700707       3.15781432       1.47303629      -0.20554480       0.82636161
Hf       9.01045905       6.59747277       1.96482265      -3.68450957      -1.43662227      -0.09358513
Hf       9.33387948       3.82106467       4.22253562      -1.01337119       0.48759648       1.61976866
Hf       6.53181554       6.17216736       8.84984964       2.67267196       0.10554689       6.04718905
Hf       3.39385446       0.03693185       5.40254430       2.30055490      -3.27141049      -0.82154972
Hf       6.38370449       5.90114493       4.95426782       0.15682085      -0.10404594      -0.88781209
Hf       4.81848408       6.60123351       1.52524203      -0.03952269      -0.55649093       2.64797228
Hf       4.07370037       4.72901594      10.46400488      -3.81192951      -3.17523529      -6.86067869
Hf       3.09408278       4.72191566       5.94498769       0.96409909       0.25010587      -0.64937679
Hf       0.99484960      10.66448094      10.35163874      -4.84011998       2.76254929       0.58872362
Hf       2.28954275       7.80611052       4.81348254       0.58943747       0.23849427       0.10934075
Hf      10.15077159       6.42861822       9.79164146       1.08279551       1.67844793      -1.51298408
Hf       5.97971206       2.43941921       5.26259674      -3.74063217       2.33243284      -2.44333510
Hf       8.58012811       9.61359400       9.52857037       0.04034526       0.21563617       1.35683112
Hf       8.00140488       3.89829758       7.23981846       3.03103985       0.44521124       2.98979847
Hf       5.27251098       8.34023881       6.73064193      -0.23448524       1.91226681      -0.69648904
Hf       7.33597636       0.25844242       6.80681508       0.01214064      -1.58669922       2.02531203
Hf       4.41329327       2.34950155       8.19368168      -0.91266967       0.09867748       2.45887937
O       10.49349122      10.22271615       9.43850232       2.19558462      -0.87176080       1.17259251
O        9.92826946      10.58571754       5.33167005      -0.38965556       0.43289060      -0.95670730
O       10.82903270       1.59945350      10.73364732       2.07723648       1.24109828      -1.72019993
O        6.86287385       6.35883116       7.17454977      -1.18344113      -2.46289362      -8.64892242
O        0.74274406       7.68588036      10.15081291      -0.52855162      -0.85986030      -0.13477357
O        3.06251569       5.63013384       0.62709947      -2.07772816       1.94315096       2.70327005
O        5.24772850       4.00584111       8.55032942       1.86605944       1.99848880       2.07615423
O        7.69377294      10.37429704       3.04624469       2.65429098      -0.75418245      -1.17899288
O        7.71308391       3.15117432       3.24887881      -3.57169584      -0.83812655      -0.32730401
O        9.49827852       4.17448139       2.30160038       0.39648450       3.00206336       2.74466568
O        0.70052587      10.14872727       1.29596750       2.07322385      -0.57314370      -1.74380853
O       10.01218779       1.08240138       2.09082299       0.57538703       1.54100572       1.59121045
O        6.57148336      10.37872256      10.23948709      -0.29586096      -3.67999135       0.44762482
O        1.67438439       0.92554737       4.88864680       0.95577317      -0.79207698      -1.57031507
O        8.88802818      10.38351029       0.48020868      -0.87153606       0.23947359      -1.20821648
O        5.02571821       4.11384137       5.86303037      -3.24598538       2.03648204       0.52731834
O        8.96928740       3.04291037       8.75232020       4.74721087      -1.20506197      -2.11584706
O        6.11115980       8.30413957       8.45643344       1.36331220      -1.14040842       2.91460322
O        3.52556189       6.85603126       3.17407676      -2.35508696       1.19912691      -2.78914668
O        7.21952681       3.97971786       5.45490099       1.34692001       3.13839051      -2.03201374
O        2.91396256       4.19077659       7.77271438      -0.06704545      -0.78319824      -1.07132700
O        5.29747673      10.32959013       6.91578946       2.56583625       1.37824384       0.20859536
O        8.21504641       6.33552597       3.74497916      -2.10422389      -1.75897544       1.48154148
O        6.94145320       5.70088924       1.24521239      -1.56946363      -1.25032564       0.31161707
O        8.09202430       2.87802883       0.29686621      -0.37425922      -0.67742647       1.07428760
O        3.02160461       8.59299191       0.03950588      -1.99061435      -0.58658919       1.17845896
O        1.84523182       9.45955682       3.55682975       2.33716643      -1.27200145       0.44678981
O        5.31328310       5.06831972       3.31945339       2.59150692       0.07854827      -1.00299501
O       10.80058256       5.41673822       8.18678499       1.26795707      -5.00653456       0.55036051
O        4.32817223       3.57228557       0.71758793       3.53487673      -2.05619484       3.25157476
O       10.25720382       4.74322641      10.76013345       1.11155320      -2.66860100      -1.41531357
O        5.63176151       1.41678247       9.96651532       0.09805170       1.53548180      -2.07345170
O        4.23480940      10.54995364       0.57834336       0.41049400       0.15096555      -0.42189018
O        3.10081474       2.06789834       9.69741247       1.38800992       0.63982915      -0.17814198
O        9.52271877       5.17905906       5.76233677      -1.12538343      -1.77385206       0.32613521
O        9.09511736       2.20388789       5.69528568      -0.08204987       0.99203402      -0.02443003
O        2.87502428       8.97713089       6.28019672       1.20283021       3.18440786      -1.57333780
O        4.12882402       1.48079081       6.34929002       0.75768140       1.66408524       2.10310440
O        1.06122370       5.56722125       4.31503030       1.06238584       1.34518620       0.00554449
O       10.73505985       6.07408277       1.52522292       5.68617133      -0.12654079       1.21945336
O        0.10013223       2.98946894       4.24261745      -0.92352610      -1.29429115      -1.89442520
O        8.25443155       5.12406327       8.82627620      -2.32258793       2.67978536       0.14884609
O        0.02870005       7.90747579       5.33127018      -1.35506155       2.88506371      -2.20300842
O        2.25741907      10.16141525       8.93289881      -0.91730206       1.20451360       1.07767724
O       10.79188381       7.58638080       7.79041856      -1.53753910       1.88714561      -0.69504309
O        1.25458825       3.50225837       1.84873254      -1.21017161       0.41466381      -1.24110484
O        6.02891180       1.64163859       1.45911962       0.56435261      -0.91485253       0.64202863
O        4.62742253       1.77530392       3.90807053       1.16479333      -1.14350921      -0.21500230
O        6.98570504       0.85548651       4.87437436       1.21740762      -2.19255036       1.82214792
O        5.38759731       8.32450075       1.14731153      -0.32647114      -0.40742794      -0.92647622
O        2.79385136       3.53233462       4.10067656      -0.35397314       1.21912167       0.83506697
O        7.16746570       8.15753546       5.79221854       0.19653524       1.33497919      -1.16872563
O        8.38092773       0.46959601       9.00405920      -2.31964675       1.05777766       0.38107274
O        5.02777641       6.26670658      10.18452006       1.04517625       2.62576916       2.07241165
O        2.84360680       1.09899849       1.49103815      -3.31871986      -0.19298527       3.69402823
O        6.83620012       2.15149311       7.10297275      -1.33654985      -1.14375651       1.50274862
O        5.06287510      10.18976941       4.45083680      -2.65544684       0.36067872      -1.45376811
O        9.59769921       8.21716304       2.53229643       0.64375759       3.49723624       0.44703280
O        8.51090685       7.55105186      10.28086145       0.73348150       0.09724869      -0.58836368
O        4.38148570       6.91500950       5.33855396       1.83959300      -1.07742307       2.08339922
O        1.99796344       6.85565194       6.70545437      -0.00656162      -3.19935920      -1.09930708
O        3.77368721       8.14957713       8.67302576       1.82231163      -1.23205520      -0.20781871
O        8.73778029       9.76399194       7.54622570      -1.49970035      -0.56616168      -3.12749274
O        0.60156924       2.53573816       6.75327557      -2.04288913      -0.41561435       2.74769101
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.0687914 stress="0.05291430482094325 0.014261422594339731 -0.0011461563888524819 0.014261422594339731 0.050023711074988125 0.009917313412091951 -0.0011461563888524819 0.009917313412091951 0.04816892274427576" free_energy=-2715.0687914 pbc="T T T" config_type=quench 
Hf       0.44224895       1.72721980       8.38957728      -1.71263063       2.88293079       3.05344594
Hf       5.01865325       6.62293568       2.91141608       0.75469550       1.63760975      -1.50614460
Hf       7.65580343       9.34168742       3.22471479      -0.87957834       3.63585844      -1.13805288
Hf       7.01837009       7.25522785      10.72661845       1.90020422       0.88114297       2.16196656
Hf       3.64680650       5.46498527       0.08065220      -0.40362493      -0.70741645       1.53219159
Hf       2.24427381       4.57990034       8.43408292      -3.42237457      -1.64915214       0.70721340
Hf       3.35010656       2.10099103      10.82859707       0.17130341      -0.03941536       0.15865112
Hf       1.56901514       9.08971661       7.31382967      -0.45149754      -0.43204766      -0.43891923
Hf       8.64288597      10.41002407      11.01837349       3.02164111      -0.97263495       2.82017648
Hf       0.72541053       4.46378213       2.08202239       0.10068530       2.16332327      -1.28322569
Hf       4.62700756       9.87394833       0.70012712      -1.26484330       0.78709676       1.97107214
Hf       1.16851342       2.68761895       5.04657078      -1.91225838       1.15043674      -2.25090754
Hf       9.36314879       6.74641287       1.68371605       1.90036892       1.22744050      -3.37207461
Hf       9.11816819       9.37628572       7.29428477      -0.73665865      -3.15887777       0.41697363
Hf       5.22720449       0.73397766       3.10370244       0.18163101       1.04308995      -4.99318650
Hf       6.51627963       4.16639343       2.18845373       3.23342147      -2.04920324      -2.42101889
Hf       9.44329060       1.84732457       3.49059950       1.18523586      -0.55603100      -1.91384225
Hf       4.89483861       6.25710813       7.92704601       4.30648272       2.05327240      -2.71824725
Hf       2.18710807      10.69121276       3.97743618      -0.69865433       0.06239805       0.94139355
Hf       2.34054133       5.95462524       5.04035675      -0.23468900       3.11529446       1.66677249
Hf       2.16894504       8.21601520       1.75287365      -0.15533015      -4.79288078      -1.19762727
Hf      10.94267518       6.72545800       9.92863579       1.10792899       1.50984581       1.28633170
Hf      10.31053818       5.17106163       6.71513202      -0.81065200      -0.13962367      -2.26767863
Hf       5.46552065      10.28762063       8.85385718       1.01806996       0.56948225      -2.96837676
Hf      10.84426382       8.23169306       4.34835558       0.16043362       3.51967027       0.26727004
Hf       9.52838154       2.69033915       0.50611889      -4.29376771       0.45749726      -2.04417577
Hf       7.91593473       0.83548599       6.13088019      -4.01847333      -4.56748310      -0.60918940
Hf       1.21778225      10.14314803      10.46440108      -4.00643351      -0.73016472       0.38748664
Hf       7.31592086       3.69314364       6.41444719      -2.39131585       4.89619603       0.41307596
Hf       5.59302305       9.34710050       5.51528764       1.55629828      -2.21021547       2.35115886
Hf       6.73872400       2.18641974       9.75806271      -4.01645195       2.46989716       2.02970489
Hf       3.89825959       1.09844045       6.96033354       3.34404251      -0.84155747       0.60202225
O        0.85620316      11.02954286       8.44624874       0.10468126      -2.19637315       0.34338305
O        0.46386338       1.03197916       4.07173981       2.62945753       1.12124901       0.78938891
O        4.51458345       3.51186970       9.92153872      -0.40050879       1.67573902       0.19283440
O        1.97796702       0.62129641      11.06581126       1.75777651       1.31043124      -0.05211047
O        2.44330646       7.46743110       6.89321269       0.23571083       0.71760361      -0.62027748
O        4.70501421       7.33579386       0.97003414      -0.12682007       2.29340986       0.99753552
O        7.38330450       0.43159908       9.87004031      -0.24815234      -1.06408814       0.31842550
O        3.89335368      10.30987129       5.44740361      -1.93456217       1.77866481      -0.08047144
O        6.16106575       5.23168266       3.71194123      -0.91317199      -0.12947847       0.80977371
O        5.86506113       2.38056204       2.31358381      -1.06604449      -0.94790232       2.04189829
O        6.12787331      10.04538712       1.85203743       0.60865575       0.88234881       1.62942849
O       10.89738924       6.29719048       2.64766733       1.32826587      -0.65616409       4.37420477
O        4.91589545       5.08479531       1.37738834       2.32671831      -1.82986170       2.25065450
O        2.72794577       3.63462202       0.79667477      -1.27209375       0.98713560      -0.07886747
O        8.34390391       2.91057148       2.39445505      -0.09004412       2.33966267       1.27051951
O        3.42431592       1.09339892       3.38454536      -2.34381071       1.45219084       2.41082923
O        5.67640400       6.28101912       9.89943923      -0.52475252      -1.07735790      -1.38664374
O        4.87862738       1.16665771       9.25039589       0.21045686      -1.52633550      -2.23255982
O        3.35363749       7.33163481       3.55580143      -0.91528546      -0.60486196       2.39200363
O        9.01801252       8.10311758       3.42424217       2.54339375      -2.59404811       0.10235756
O        0.46674186       6.83689156       5.17601308       1.53366640      -3.83642018       0.34105777
O       10.77071168       1.93934752      10.31631235      -0.53027163      -0.63118413      -3.89608232
O       10.28995518       4.91292744       0.92795268      -1.39431154      -0.67588084      -1.08506140
O        7.46189162       3.32358367       0.06960901       0.22458914      -0.43141850      -1.13185596
O       10.82510346       2.62886086       1.68738326       5.30373200       0.21143597       6.20742716
O        6.14050341       8.10735327       3.89076832      -0.45033894       0.70012163       0.27648680
O        8.97004337      10.87276005       3.85676405      -1.36824357       1.32567757       0.99537822
O        7.76256844       9.26012219       5.91803739       0.14421115       0.40221384      -1.08114524
O        8.72717629       4.94496849       5.37589301       0.70460136      -0.51947198       4.08913065
O        6.27459371      10.86617170       4.42175133       1.73621984      -0.23880858       0.51344373
O       10.09019244       6.46039347       8.15877071       0.07387394      -1.19426079      -1.13563017
O        3.52054357      10.41073161       8.11942367       0.89135843       0.17924113      -0.46321335
O        4.68040345       0.88805005       0.70240624      -0.40393385      -2.31677353      -0.03542614
O        0.76932760       4.95900278       9.85593103       2.55615596       0.25594356      -2.55807359
O        3.82964225       5.54910198       6.12568349       1.44271889      -0.98622606       1.84028080
O        6.13667503      10.73227378       6.93995081      -0.41052176       2.20329927       2.25559850
O        0.95400973       9.92711119       5.52880923       2.53606395       0.26863872      -1.34310327
O        3.49673344       9.97185442       2.45521881       0.19389338      -1.20717541      -0.98552374
O       10.65078997       3.43677297       4.44083393      -0.95886437      -1.85131538       0.29001702
O        7.53408766       6.03727833       1.39816449      -1.64427069       0.32596285      -0.56596086
O        1.28765329       4.82061759       6.61340587       0.74515277      -0.62871912       0.66591045
O        6.53598681       5.31249381       7.20620905      -1.86038327      -0.53354795       0.87558127
O        9.47448049       0.07377140       6.85328318       0.86416956       2.80050288       0.53315168
O       10.42480156       3.28128162       7.37812901       0.65417016      -0.90681435       0.09173809
O        8.44742779       9.41792121       9.15331519       0.80307074      -0.22133231       0.38775571
O        7.91519609       2.38847305       5.05344781       2.47552637      -1.92610298      -1.66950422
O       10.72386715       9.99600255       0.62728552      -0.04574102       1.19337784      -3.68815018
O        2.69973833       8.91751130      11.06286880       1.41443963       1.12325789       1.42996671
O        7.51685076       2.61125087       8.11647599       1.70200372      -0.13380802      -3.37405781
O        9.10582788       6.93890927      10.52265978      -2.26061088      -0.35255127       1.00407778
O        1.59987380       4.49989903       3.97269066       1.85133094      -2.34008075      -0.15029453
O        3.26245271       6.02409697       9.18667124       0.01428579      -0.43548055      -0.02898168
O        2.12128945       2.54654976       9.05192594       0.28617003       1.56112087       0.15044767
O        8.85724649       0.82465551       1.35769371       0.03470138      -0.79574157      -2.40230690
O        2.32070165       6.10224423       1.80467352       0.14001367      -0.90867161      -2.93361045
O        5.93737668       9.13328246      10.37318441      -0.72486184       0.01133106       0.00590618
O        1.25010675       9.19304011       3.09705811      -2.96008392      -0.59172815       1.37145493
O        5.94272822       8.03248024       7.54926857      -3.31371232       0.34926793      -0.19892586
O        0.31416764       7.51172459       0.75293454       0.66439889       0.60983576      -1.55651991
O        5.52055932       2.50068946       6.14967623      -1.29082912      -2.01311489       1.20236112
O       10.65137810       8.45555684       6.53080299      -1.09091894       0.83062064       0.77000608
O        8.18364382       8.77315777       1.01578181      -0.65310033       0.08864330       0.81686282
O        1.04835001       8.50005127       9.19144598      -1.60776595      -1.28765484      -1.08046273
O        2.20867285       1.98331545       6.75391014      -0.46483309      -0.62395222      -1.86669746
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.94566327 stress="0.027936041176066576 -0.005473291805756951 -0.028100452275679595 -0.005473291805756951 0.029838317248774577 -0.019717710613094474 -0.028100452275679595 -0.019717710613094474 -0.011796639324672389" free_energy=-2700.94566327 pbc="T T T" config_type=quench 
Hf      10.23387664       9.79549228       7.99505722       1.58232662       3.30705001      -0.59806869
Hf       5.62515939       8.63830162       3.64404953      -2.62927097       3.30171512      -1.99560038
Hf       7.77820199      10.60822101       0.82635127       1.05582755      -4.99528810      -2.30121990
Hf       5.05915057       9.29859997       9.87756101      -0.27626734      -0.28061493       0.99771970
Hf       3.74075658       3.10747696      10.88298496       1.69616733       2.19830827      -0.32030272
Hf       0.19118184       2.67174127       8.60744407      -0.62073359       5.11282680       3.03419657
Hf       0.24020109      10.14339006       2.44578696      -2.89414420      -1.96422663       3.69768238
Hf       2.33130021       9.61187790       8.21017627      -2.49727456      -3.64702744      -3.26470167
Hf       6.62284482       2.48355309       1.87447303      -0.69801056      -1.09310043      -1.17657939
Hf      10.19016284       1.93948336       0.98391071       2.03879669       7.07106670      -1.28424617
Hf       3.30450606      10.60180038       2.00647025       3.29028498      -3.48761980       2.45260563
Hf       0.31909699       2.64691125       5.48178220      -1.80816742      -1.47602335      -0.94101386
Hf       0.03638925       5.60933347       2.25184694      -0.26486218      -4.16364899       4.73721412
Hf      10.34673994       7.89998163       5.80682864       1.55395296       0.48210203      -2.54931874
Hf       2.32989112       2.56214176       2.71632389      -2.62744962       0.70549874       0.57108379
Hf       8.31384909       7.39735380       1.58615062      -1.99843938       0.24518846      -0.99376526
Hf       8.16365985       3.98868552       3.88730948       2.82536143      -1.35656560      -2.44178842
Hf       6.25884277       5.98158443      10.08144026      -1.64172000       1.04630961      -1.46207973
Hf       3.76926059       0.69703104       5.36682349      -2.32713134      -2.92664898      -2.81792650
Hf       5.49997289       5.74693748       4.92953232       0.74154362      -2.11002719       0.06139570
Hf       4.65320157       5.56027724       2.03179610       1.06184071       0.05072226      -1.41701917
Hf       2.69858028       5.75235200       9.46894745      -1.49525154       3.94871592      -5.37503190
Hf       2.31594346       4.75110754       5.47613721       1.95059444       5.33834002       3.40604580
Hf       1.53048516       0.02715324      10.89974467       3.35651583       3.55029777      -4.10714086
Hf       2.17336412       7.66816329       3.75571801       4.66232240       8.92629824       6.58613566
Hf       9.83597949       5.09977340       9.85544020       4.68352843       2.13169269       0.47903156
Hf       8.31104970       0.27046472       4.55432724      -2.90796372       1.59297093       3.10624021
Hf       8.84732126       8.17815533       9.78771899       1.53786830       0.73116733       4.47161941
Hf       8.07171532       4.73617299       7.20435345      -1.10381427      -2.28228418      -1.10051183
Hf       6.39504225       8.10005461       7.03787101      -1.86086242       0.55218965       0.66610772
Hf       6.28922503       0.48403395       7.65083654       4.09574934       2.54274789      -0.61483395
Hf       4.74985941       3.52650802       7.58465072      -0.43004437      -1.52156309      -2.54035594
O       10.66355436       8.12488318       8.67862000      -2.54476528      -1.30121630      -0.55173245
O       11.06561744       1.50746909       7.23395276      -0.32589141      -1.02486688      -1.28507414
O        0.57696738       1.59696433      10.27491178      -2.43882997       0.82627257      -1.76443384
O        6.52922896       6.16637341       6.60775388      -0.38666329       0.90294776       2.09661462
O        2.70639399       7.72583286       8.93802887      -0.72515035      -0.51729178       0.03942245
O        4.20563517       5.33698882      10.72872030      -0.24983024       0.42218180       2.69407251
O        5.50120236       4.40449044       8.94220892       3.38573795       2.93537865       2.41680628
O        6.59235915      10.22321377       4.61103469       1.31381457      -1.16819736      -0.92486643
O        6.45340048       0.53766376       1.62235183       0.98536995       0.47846632       0.17735372
O        8.48223879       2.93080559       1.33519514      -0.70588496      -0.86817370       0.28532759
O        1.40721057       9.67465398       0.92112219       0.60696687      -0.73088537       3.63555205
O        1.24611731       1.25869621       1.66027523      -1.69912556      -2.94493332       1.52792849
O        7.05035216       8.21149261      10.63295672      -1.10883742      -0.22589380       0.78378932
O        3.80188699       1.39443307       2.75672402       0.69813066      -1.72033531       0.38244791
O        9.40831610       8.89515357       0.80717692      -1.67600488      -2.19468490       3.16252044
O        4.46218023       3.96898990       5.50184926      -1.94072246       1.84912489       0.57417969
O        9.75385378       4.39073216       7.95366465       3.01478254      -2.94965049      -0.03262646
O        5.07721940       7.27243265       9.01235964       3.12167868       0.41701824      -0.10632647
O        1.74397208       6.58947522       2.59981381      -4.13822740      -6.81931084      -7.38218029
O        7.63864529       1.96438635       3.54811034      -0.00097837      -1.40350421       2.09603377
O        3.21843889       5.19386999       7.54966255       0.02292520      -1.19007963       0.06926402
O        5.45677725       9.84392094       7.47239854      -0.80060350      -3.22400971      -1.59054201
O        9.17163217       5.50364421       2.92389568      -1.20462718       1.47313502      -1.26445321
O        6.46626095       6.23329433       0.98849118      -0.44444483      -1.77461668      -2.09152240
O        9.76950798       0.06547962       1.01366374      -0.49922305       0.82844858       0.96884803
O        4.59430818       9.92661146       0.52667967      -1.35602634       0.43648660       1.47228955
O        1.91716650       9.72269967       3.41973735      -5.53737767       1.26105954      -2.68394138
O        5.93173880       3.86454988       3.14843224       0.07792637       2.53105521      -1.34031468
O        9.52178420       6.18657320       5.80146011      -0.71420571       0.71330399       1.17006075
O        5.40923451       2.56141723       0.31019963       1.90255927       1.01710837       0.30403584
O        9.92810996       3.38000777      10.37623983       0.13572768      -4.57075484      -0.22072095
O        3.52477960       2.86581880       8.94875606      -1.52208612      -0.28992747      -0.90245482
O        3.03168668       1.49819731       0.02941337      -1.84249618      -4.78800218       1.52727149
O        0.79901643       5.19346279       9.32773987       1.02160123      -1.61245937      -0.08733623
O        7.26669501       4.53271626       5.38018013      -0.96116970      -0.40525815      -1.06146940
O        7.08967165       2.60772927       7.43590966      -1.15444951       3.35764362       1.27035501
O        2.79663720       0.08463631       6.80049831      -0.43015504      -1.64336513       1.03216111
O        2.10956060       1.73020014       4.81084164      -0.50771835       1.48102672      -0.52018391
O       10.77325083       8.37725507       3.68199715      -0.10880299      -0.16245136       0.62975432
O        0.34693255       5.80993305       0.62831029       0.25781094       2.34162536      -6.86348211
O        9.74685668       2.94457131       4.54648343       0.08421396       0.80386788       1.00131622
O        8.08390624       5.38792120       9.03618932      -4.64715018       2.64504096       2.62452064
O        0.58816274       9.36840014       6.52887519      -0.81722088      -0.09947827       2.50365869
O        1.05034523       9.75005361       9.73326279      -2.27797558       1.06486817      -4.42044735
O        9.06127747       9.42716945       6.51834872       0.79104277      -2.58152107      -1.69028703
O        0.13675552       3.66533251       1.45433522       0.32747355      -2.25630802       2.97062681
O        6.07884040      10.80789656       9.44860705       2.33680107       1.92023612       2.44250958
O        3.78667231      10.00343495       4.00724097       5.77731225       2.84845643       1.40121984
O        7.96529408       0.50918808       6.60449475       0.52817334      -0.94498131      -1.98898575
O        6.20729759       6.62716426       3.16438400      -0.61365596       0.26579901       2.96737669
O        1.22055910       3.96818461       4.11264377       0.43200246      -0.38578401      -1.45315415
O        5.12313824       7.71237870       5.33848199       0.14574492      -0.04692731       0.02897178
O        8.94867886      10.12085783       9.96785853       0.09780809       0.86458030      -3.02391412
O        6.87837433       9.07708351       2.04237056       2.78689142      -0.63290483       0.05419393
O        3.25009007       4.00644979       1.79857434       0.93507830       0.30189466      -1.14704463
O        5.08875354       1.43887452       6.47443421      -0.64472358       1.57174428       0.65938677
O        3.75920562       8.30540392       2.38007365       2.00711975      -1.26847106       1.01334425
O       10.04263682       0.33394868       3.66069718       0.93449128      -1.60436093      -0.45367841
O        9.24163572       6.60161616      11.08895229      -2.04582553      -0.34098427       0.51479839
O        3.69698935       5.82713673       3.68199960       0.76611214      -0.09773562       2.58140327
O        1.77325316       6.85061774       5.52292609      -0.43094273      -2.61505440      -0.32569345
O        3.37473887      10.37586240       9.43213434       2.15797774       2.11426578       2.39359336
O        7.81086160       8.03588688       8.25771612      -0.78522035      -0.48886859      -2.43522365
O        0.64813142       4.16992269       6.65001805       2.58246444      -2.31035808      -0.82649260
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.87710542 stress="0.044332682719171033 0.013910819082400131 0.013739582380754211 0.013910819082400131 0.05369959381072502 0.0039822372060417475 0.013739582380754211 0.0039822372060417475 0.05599343522763755" free_energy=-2700.87710542 pbc="T T T" config_type=quench 
Hf      10.43335248      11.06266643       7.77293120       0.57062443       0.10476833       2.23243744
Hf       5.83207218       8.92397036       3.93313058      -1.07753400       1.21109941       1.19268665
Hf       7.72538379      10.09738225       1.30567081       2.23045487       1.26091712       4.63332849
Hf       5.31488523       9.78043355       9.85963568       0.64750313       0.98752483      -1.03158608
Hf       4.05343449       3.38165588      10.91337822      -0.34374461       0.29070338      -1.59338221
Hf       0.60894333       3.28102637       8.73013385       0.17476197      -3.11345644      -0.09611357
Hf      10.67630797       9.93154359       2.67304283       1.45583554      -3.81052707      -1.05358989
Hf       2.35549721       9.36398095       7.32155852      -1.83995067       2.11485735       0.82593186
Hf       5.86523485       1.66442506       2.33894509       1.50805090      -0.80299058      -0.90965296
Hf      10.28545092       1.98702643       0.59837998       1.35801325      -3.42788731      -2.03857334
Hf       3.42829370      10.27542361       1.83396227      -0.87493781      -1.27176807      -3.23061769
Hf       0.10788308       2.50870622       4.91301897       0.68383098       0.27126416       4.33965546
Hf       0.21009362       5.40974245       2.79636118      -0.13449159       2.33939906      -1.06789752
Hf      10.19988336       7.88173130       6.13408145      -0.82054962      -1.66205311      -0.27394097
Hf       2.08629929       2.46175217       2.37233835       3.22089117       3.01425283      -0.28568619
Hf       7.29489390       6.41885805       2.40837417       2.10050218      -2.74713029      -5.23884878
Hf       8.65854950       3.26314292       3.41778822      -2.24658081       0.72391368       2.69349381
Hf       6.30896931       5.97952745       9.91567268      -0.76225060      -0.69630786       0.21408792
Hf       3.61856518       0.74237896       4.97499254       3.41410094       4.00873511      -0.56916430
Hf       5.32674925       5.10945294       4.72265452      -0.48798879       3.86138080       0.93111668
Hf       3.61034927       5.85120255       1.97822649       1.07159538      -2.50812105      -1.92053403
Hf       2.80985677       6.24073095       9.45621861      -1.37219022       0.61921333      -1.18361313
Hf       2.31915939       4.84795943       5.88223482      -0.52111370       3.53155997      -1.38213425
Hf       2.64746473       0.49930617       9.76946833      -3.88044409       3.03520800      -1.57918727
Hf       2.56354229       7.79757261       3.70947217      -4.72573317      -1.40943118       2.97519672
Hf       9.67717159       5.27904012       9.96345490       0.60590837       4.09135649       3.23795212
Hf       8.16519045      11.05530112       5.18692032      -0.48462373       1.20255642      -1.16698517
Hf       9.43778423       8.51685086      10.07442617       0.17063517      -0.04399618      -1.73055991
Hf       8.01311951       4.70487825       6.64368018       0.05071752       0.33773485       0.90282711
Hf       6.69517892       8.06122017       7.26654706       2.91008899      -0.11298932       1.55329067
Hf       6.43300997       0.85742875       7.88674718       2.07819641      -0.52328912       0.04457785
Hf       4.61750775       3.17370966       7.68604752       2.13436320       4.01839997      -1.45037496
O       10.84713197       7.33112865       9.48131076      -1.13429713      -2.34860561       0.62688836
O       10.72170010       1.94437350       7.25927461       0.01710568      -1.41089902       0.53800994
O        0.74921645       1.37142844      10.30666070      -1.19307390       1.74759647      -0.63058416
O        5.99478545       6.36073674       6.59222863       0.45510622      -0.54220655      -1.74420555
O        2.04638666       7.59635513       8.11161851       1.28895202       0.48883522       0.00623441
O        4.25735496       6.15672598      10.87769917      -2.59139728       0.04761006       0.30782824
O        5.59862639       4.01859417       9.41398809      -3.29206582       1.25466695       0.86940352
O        6.68378396       9.52822626       5.58908015      -2.13762395      -0.10772563      -2.10062938
O        6.88152827      11.00336996       3.12631742      -0.67115660      -2.03396903      -0.11293607
O        7.78151932       2.06930720       1.99620736       1.64619873       4.58732723       1.99011680
O        2.51987026      10.18157783      10.88063763       1.53532454      -2.57581674       4.77261255
O        0.49685644       1.49883276       1.99700476       0.38551232      -1.94045310      -0.63626870
O        7.65217598       9.69181768      10.72476030      -3.15100414      -1.92317269      -4.95218322
O        4.03930234       1.82562450       2.93430908      -2.84049122       0.44125884       0.98439954
O       10.11886961       8.99951861       0.70482410      -0.39289138       1.89741485       4.00637254
O        4.02367435       4.02683829       5.64222312       0.97552669      -3.64558168       2.91547521
O       10.45396591       4.57283882       8.38456196       0.27364998       1.89736860      -2.81641055
O        5.44180660       7.56095043       8.92366891       0.36476364       2.09676897       1.18454205
O        1.73051315       6.54972354       2.10289006       1.58602284      -0.47253579       0.37259971
O        7.33761803       1.90663181       4.87196050       2.68160834      -2.12297868      -1.72981871
O        3.05785814       5.14053797       7.88137242       1.31402077      -1.24976883      -2.22771676
O        6.07382020       9.94302974       8.10515512       1.03077292       0.41694181      -0.58027231
O        8.89963207       5.42825669       2.99638240      -0.09759457      -2.54289603      -0.09154174
O        6.28862190       5.61043899       0.69008070       2.14396607       0.65416401       4.01696102
O        9.15891165       0.42227242       1.28336706       1.20797664      -1.25140072      -0.50725672
O        5.23592979      10.65395257       0.68419234      -0.53508026      -1.17382015       1.83042934
O        1.48030397       9.29053789       3.08668337       1.37891558       4.74505141      -1.74207163
O        5.05169651       4.68584396       2.87065841       1.39233482      -0.19449978      -1.46845361
O        9.08944415       6.15783994       6.04602728       0.41214337       2.92249889       0.31937918
O        5.45172261       2.46754612       0.63865193       0.54953617      -0.27447124       1.73880672
O       10.07801474       3.15737324      10.13909583      -0.87375966       0.53559084       0.78513572
O        3.63098791       2.20269785       8.97502837      -0.95041062       0.20222823       1.45113769
O        2.81669071       1.87652856       0.43302526       0.71499011      -0.49043658       1.03083620
O        1.98157315       4.68122684      10.12924591      -1.12928435      -1.71289712      -1.55408860
O        6.91351533       4.21543478       5.04853501       4.04496669      -0.27791255      -1.54441226
O        6.62578417       3.26727942       7.40802711      -0.49639449      -2.29950459       0.16863081
O        2.80590477      10.55498217       5.74611709      -2.02012088      -4.82246878       2.81069648
O        1.85683138       1.52093558       4.77288047      -1.22773331       1.36117214      -2.68518867
O       10.71682040       8.11548910       3.32539728      -3.58226591       1.51849326       0.87839090
O       10.88583622       5.10171920       0.74379426      -1.40415101      -0.33641463       1.32469127
O        9.83469570       3.98463888       5.54445010      -0.49660916      -3.72783591      -2.18208280
O        7.63237428       5.77194188       8.55746370       2.62417148      -3.02334209      -1.54852782
O        0.25193082       9.45360804       6.76784413       0.48890597      -0.69755278       0.18212710
O        1.53139319      11.06216249       8.11392629      -1.49259893      -0.03383988       0.83613119
O        8.85089207       9.10292552       6.09261057       0.93111386       1.45088879      -3.20418022
O       10.89474591       3.39918390       3.11486171      -4.35703193      -0.96233578      -0.00727945
O        6.03438685       0.96611112       9.76193386      -0.44005490      -2.22019346      -2.50877127
O        4.26217112      10.59060502       3.52163532       1.52950365      -0.21866227       0.10736528
O        8.28401042       0.17599226       7.16544271      -0.06649379       1.74401138      -0.65733805
O        6.38509747       6.97247447       3.89822294      -4.05374840      -0.52580620       3.36742056
O        1.81994096       4.20607947       3.65010362      -0.99765460      -1.63005189       0.63747458
O        3.91810839       8.50223565       4.79224532       3.07224524      -0.35307021       1.03323489
O        9.79768621      10.64107722       9.56509169       1.15196344      -0.51754022      -2.86673914
O        7.61893556       8.29069885       2.58360946      -0.33657096       4.35861278      -2.25486236
O        2.86822666       4.21133204       1.28954821       0.69499160      -0.78291352       0.94230785
O        4.99691220       1.29560307       6.51000096      -1.29619184       0.42904950       0.84403782
O        3.69286873       8.40762457       2.18515983       2.51410895      -1.26929269      -1.67149464
O        9.99707875       0.38161960       4.08621873      -0.89054620      -0.20007379       1.46820738
O        8.34660256       6.79999059      10.69510934       0.25832648      -0.72314252       0.25587010
O        3.47526141       5.79593074       4.28977920      -0.93673041       4.27651397      -1.78735078
O        1.02503149       6.55635787       4.70041730       0.17456265      -0.49632051       1.51265250
O        3.67200106      10.24129060       8.59813174       2.21242147      -1.12872159       1.33418524
O        8.52494215       8.13570500       8.13866378      -1.36472212       0.17787781       0.33979113
O        1.56312222       3.28623718       6.63767974      -1.41590019       0.11429131       0.04814086
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.40333397 stress="0.03714560538293432 0.011173782102163604 0.0037304715737367477 0.011173782102163604 0.05726385930172225 0.00869454530115685 0.0037304715737367477 0.00869454530115685 0.03628113939833618" free_energy=-2703.40333397 pbc="T T T" config_type=quench 
Hf       9.83684976       0.05554261       9.05830036       3.16154731       7.53169732      -5.97143679
Hf       5.36437331       6.80940388       1.97569767       0.00192030      -0.60380413       3.04474607
Hf       7.94577673       9.49637371       2.80282713       0.66804830       0.55942379      -2.18350421
Hf       5.52355288       8.25400958      10.22563662       1.67575788      -0.80056273      -2.05958705
Hf       2.83940854       4.66907858       0.60631899       2.44839016      -2.10002363      -0.21573705
Hf       0.35348169       4.46351778       8.30846390      -0.47011427       0.00815209      -0.05707063
Hf       1.28617400       2.00695753       0.02123322      -0.46425979      -2.10981315       0.93852631
Hf       3.35201570       7.63133852       7.03074128       2.28903552      -3.56843131       3.97207124
Hf       7.30628064      10.89626995      10.77074878      -1.07926975      -0.46895537       0.35253189
Hf       1.08365074       2.01336272       3.29055351       2.95467950       2.47741199      -2.24311343
Hf       3.22309789      10.34180215       1.53449193       3.57628503       5.03114668      -0.82578703
Hf       1.00992533       2.40690488       6.09525690       0.38487302       2.67855726       3.23056921
Hf      10.18988737       7.18086288       2.29635103      -3.73219524      -3.12551096      -0.27986348
Hf      10.28957220       8.19597691       7.47318217      -2.34833898       2.37046939      -1.18845352
Hf       5.15763891       1.86556201       4.08006635       0.96328638       1.44906331      -0.47462437
Hf       6.38488387       4.08347910       1.13291102      -3.06450285      -1.23950866       1.88747555
Hf       8.31620441       1.81865340       2.99474272       0.02920748      -0.22098490       0.22880597
Hf       6.60871489       6.00420030       7.76892520      -1.09150657      -0.73391587      -1.01641065
Hf       2.82202992      10.14895831       4.83172309       1.04957091       1.80559045       2.78085916
Hf       3.17598789       4.26280080       3.78067698      -1.23792731       2.86759847      -0.84772689
Hf       2.09187231       7.66518140       2.02493673       1.41963140      -1.53176825       0.61231118
Hf       1.42122943       7.26466691       9.93634343       2.90870833       1.00004967      -2.43327610
Hf       0.50583310       6.23558167       5.46681833       0.08653409      -3.13074848      -2.92378038
Hf       4.24793300       0.11366725       9.18488962       2.57893785      -2.71310936       3.19041761
Hf      10.46466343      10.28005439       4.96275542       2.71465638       3.13267694       4.37977058
Hf       9.32237922       4.01586019       0.26463123       0.52378865       1.16413468       0.49810237
Hf       7.54578629       0.45242643       6.15008753      -2.63606987       2.37936154      -0.46738650
Hf      10.86301765       9.39616362      11.04068390      -0.85056839       2.42475852       2.90388619
Hf       8.81722468       4.49241654       5.71411914       4.60705838      -5.68158540       0.13891720
Hf       7.09338108       8.17833516       5.43985958      -0.08749017       1.20874448       4.19243520
Hf       7.92815208       3.00799495       8.83392653       2.28272226      -2.14281196      -1.36531006
Hf       4.28284697       3.13782346       6.85800404       1.41927688       0.68418517       2.85475532
O        1.81499329       9.40474918       0.88812924      -3.99842120      -1.40646195      -1.42252258
O        1.28822632      11.07459054       5.64154724      -0.00966567       0.60380883      -1.69485745
O        1.86776972       3.65218458      10.26283860       0.06615617      -0.12092602       0.50237746
O        4.27469415       8.82116269       0.98254994       1.89032694      -2.45544656      -1.63820670
O        3.05345572       8.17015212       9.22647357       0.81115301       0.49319005      -0.85892391
O        5.78908914       5.89190503       0.38255484      -0.03534781       2.07033324       1.11322096
O        6.25264129       2.81055265       8.35105285      -3.14217858      -0.15791792      -1.89847989
O        6.12415833       9.71074001       6.29560478       3.24225452       0.25856760      -2.90041598
O        3.52119380       6.13346244       2.48608002      -2.21222093       0.79876992      -0.56761099
O        6.43540806       2.30614308       2.56458250      -0.38494661       0.95057853      -0.83128001
O        5.57320757       0.49111069      10.93797420       0.64919146       0.10690508      -0.13620405
O        1.80483725       3.70260281       2.01800539      -0.01765881       0.15071598      -2.93545122
O        4.55312498       3.68590829       0.44536313      -1.79992168       0.71434962       0.24814550
O        3.78855290       2.84705298       2.84727357       1.05333929      -2.73504347      -0.41707956
O        8.82441716       0.04222308       1.88532217      -2.36038044       3.25096243       1.02082875
O        2.71908119       2.07085857       5.08077588      -1.68418506      -0.84258735      -0.67426641
O        6.87560092       6.65560018       9.49506815      -1.67958443       2.62304225       0.03185750
O        4.88210544       5.03675063       7.82736396       0.12452723      -1.74149051      -1.51074428
O        0.86914172       6.46922795       3.10143898      -0.55873435       2.44577429      -0.66948990
O        8.57128352       7.71447633       3.47683455       1.69907468       1.59414408       0.11656485
O       10.52327624       6.40346920       7.88235676       2.41575815      -0.21286315      -1.09859814
O        8.53377186       1.37579320      10.37231593      -0.08952697      -1.09071577      -1.59547734
O        9.34259678       5.78445503       1.00209195       1.33795419       2.56212198       2.44379924
O        7.27793258       3.72049548      10.51027160       2.26297692       1.42551662       2.59059010
O       10.79260412       2.88191308       0.86545462       1.27538472      -2.13302026      -0.09538689
O        6.33162139       8.47666055       2.99305740      -1.44001468      -0.55630038       0.95061103
O        0.32531402       9.54076984       3.70328924       1.70085875      -2.18752542      -4.46451823
O        7.11178702       0.49630518       3.84895022       0.89447197      -2.11980422       2.55405255
O       10.00343895       5.62700833       4.52854222      -0.31294820       1.92362501      -0.95236340
O        4.55333236       3.76511164       4.94740145       1.94902315      -0.37231082       3.95826854
O       10.31783640       4.78151858       9.84250653       0.59969672      -0.99173630       0.53043220
O        3.68806145       1.19942307       7.95573384      -1.18070807       4.85591716      -3.96975950
O        3.04552505       0.41805484      10.59359013      -2.53676056       0.31475791       2.29153368
O        1.84752439       5.96925734       8.67198467      -0.68649149      -1.06958308      -1.11249884
O        7.44786776       5.55190127       5.69792324      -6.10369495       4.87376342       0.38354120
O        5.67388907       1.63721807       6.13776044       0.74694971      -0.56209148      -1.76154994
O        3.34067317       9.38478809       6.69464610      -0.66368401       3.83415177      -2.91597217
O        1.84222339       0.79989503       1.89774368      -1.01224593       1.57797637       0.24780171
O       10.60917058       1.24361893       4.07605947      -0.32118896       0.10235877       0.03809301
O        8.33523204       3.70104377       2.02559285      -0.04619418      -1.72931150       0.23359322
O       10.82568571       4.29742387       6.23179150       2.82352480      -0.06565510       2.38653311
O        8.80610263       4.47566404       7.77670315      -2.31439239      -0.12743475      -0.80537953
O       10.66735308      10.43727350       7.21567122      -2.53630598      -1.01129254       0.73826476
O        0.07959556       2.49719374       8.03787088       1.53494019      -0.80957442      -0.50750221
O        8.36809925       7.64100406       6.97961174      -0.60402372       0.79492807      -0.57203380
O        8.48656334       2.28691597       5.39025342      -0.81750144       0.64491307      -2.70066530
O        8.96214368       9.79544530       9.75906126      -1.38519208      -2.89099728       1.44481923
O        4.33769271       0.23957507       3.74920486      -3.36828931      -3.44361280       0.06417727
O        8.70024009       1.44107233       7.63439594      -1.30986535      -3.69462351       0.79505402
O        5.54249708       5.03430089       2.93734207       2.09596841       2.17676236      -2.15406222
O        1.17662993       4.00568371       4.25706472       0.30406695      -2.44401542       1.27851266
O        5.36367566       7.49946414       7.11071460       0.84038972      -0.78273198      -1.22928585
O        0.10477279       0.29435150      10.54368063      -0.01802356      -0.03962854       0.04966887
O        9.33051194       9.12332846       1.19467299       1.54429518      -3.27958196       1.23937461
O        2.72207174       6.71836249       0.18676188      -0.91550264      -1.26414092       1.70018562
O        5.95449673      10.03651987       8.95812803       0.03994026      -1.90316860       2.56799989
O        3.10423460       9.16082868       3.17193447      -1.65831342      -1.72958589      -0.21595498
O        8.62136007       9.69475514       5.54475222      -0.96299871       1.05394233      -2.35772080
O        0.32008377       7.59813798       0.69845068       0.25783411      -0.80854311       0.01782930
O        2.52477584       7.03654445       5.41253151      -0.86063769      -1.55042992      -0.15381490
O        0.18793993       8.13817694       5.64739594      -2.30688071       0.47848750       2.86861891
O        6.90328965       8.84114300       0.21264032      -0.29369000       1.50894987       0.79425760
O        0.32218873       9.04351276       9.16818244      -0.66988461      -2.84461350       1.02785948
O        2.29595705       3.81717009       6.95238209      -0.54352484      -1.61603528      -0.06350278
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.75081765 stress="0.06704547359227075 0.0029448177178144977 0.004971299422670992 0.0029448177178144977 0.07322355914881666 0.012784690585343985 0.004971299422670992 0.012784690585343985 0.08084965107986676" free_energy=-2705.75081765 pbc="T T T" config_type=quench 
Hf      10.35863095       0.09838970       8.36349435       1.57467002      -0.63135278       1.83552049
Hf       5.35777352       8.07007676       3.09872089      -2.11786493       1.61323208       1.20290020
Hf       9.11865903       9.84523273       2.52424590       2.06777841       0.87518300      -0.63740713
Hf       6.02410907      10.18243720       9.82290343      -3.84408687       4.30036979      -1.96178134
Hf       4.21077256       3.59683168      11.05190348      -1.33959817       0.41668206      -0.42901451
Hf       0.88709503       4.17059780       8.17939269       4.58753157      -1.27346042      -1.71245666
Hf       1.08372616       0.91313731       1.83783708       1.69205590      -1.92591421      -2.94549033
Hf       3.53606682       9.17938790       6.94581729       1.84594262       1.23222076       4.47133292
Hf       5.44137307       0.39187172       2.00039062       3.90025203      -0.38993347      -3.79658276
Hf       9.34680004       2.83503390       0.88886944      -1.87279677      -6.02353398      -0.77783996
Hf       2.60653622       8.91487963       1.62560640      -1.05988458       3.42083737      -2.24131448
Hf       9.93401832       1.73635863       5.14874999      -1.00556061       1.28956011      -1.36282881
Hf       9.85634934       5.42328380       2.73517968      -3.46013620       1.07365424      -0.61667893
Hf       0.76024742       7.52139724       7.34653316       0.01856782      -2.21225667      -1.83703821
Hf       3.78862177       2.77263591       3.27540503      -0.03860406       1.35084243       1.58920547
Hf       7.47337677       7.36552124       0.70198883      -2.42895254      -2.09598435      -4.94579624
Hf       7.32805235       3.15583453       3.03492815      -3.14565395      -0.40306705       0.00373018
Hf       6.38981867       4.89257948       8.87653525       0.38168407       1.36641372       0.07258214
Hf       2.23966080       1.08747013       5.69195613       3.30342032       0.60830376       0.53128550
Hf       5.13047556       5.05685789       5.25812857       0.18348755      -2.34008651       2.49995978
Hf       2.31479918       6.18712268       2.54316034       1.10337076      -2.29848523      -0.98679444
Hf       2.91564067       6.68487315      10.00641851      -0.47934423      -2.07687004       0.39696665
Hf       0.93223402       4.44874773       4.94817075       1.52476658       1.27421483       3.88651496
Hf       2.94384678       0.14225146       9.58281486       1.67995929       1.16363772       0.71559825
Hf       0.63245934       9.82645069       4.93174292      -3.94398283      -4.45333167      -0.08818642
Hf       9.68254234       5.49609252       9.72306688      -1.49586504       1.11860143       1.12183567
Hf       7.26461715       0.00624591       5.35387905      -0.48210475      -0.06048252      -1.29873400
Hf       0.05979541       8.81819669      10.65615017      -3.34044687       1.70593192       4.44247276
Hf       8.70248845       4.80324341       6.11469550      -1.52420283      -0.40618902       0.89315891
Hf       7.11417944       7.93205966       5.75043542      -5.87162487      -1.79277782       1.63618132
Hf       7.60670066       1.81611858       8.36190655      -1.25569740      -0.48046254       1.59505892
Hf       4.33729684       2.42655630       7.63798807      -0.22795568       1.35980448      -0.68328437
O        1.04171979       7.48630666       1.68388066       2.55555497      -0.42774295       0.20651225
O        0.14755290       0.53201966       6.04606283       0.67002800      -0.62787107      -0.91772838
O        2.47876458       2.36938312       1.38986804      -1.35812341      -1.37887093       1.84349551
O        4.85963874       4.44327923       7.42323801       0.31621775      -2.29612330      -0.18060345
O        2.70651362       7.48376240       8.23677569      -1.21481466       0.75257051      -1.66847787
O        3.62002614       8.04994295       0.21673906      -2.40050360      -1.00151661       0.07804517
O        5.28644164       5.35075776      10.46093590      -2.40023795      -1.47993820      -1.23589216
O        8.14405831       9.40908773       6.02966632       2.15076230       3.12205046       1.22106644
O        5.43261734       7.03550980       1.57214998       3.24326162       0.72782214       0.65347138
O        6.68898311       1.18199646       3.34150456      -2.49763759       0.21735663       2.36171013
O        4.77402753       0.36322065      10.82962828       0.86053130      -0.81198772       0.93862978
O       10.38147508       1.08754277       1.20391523       0.38842028       2.91938510       0.20590773
O        6.63163710       8.73427180      10.51434979       2.84895967      -6.68924327       3.17693375
O        5.00922540       2.82140691       1.65010386      -0.47403728      -1.83608086      -0.44762169
O       10.96024496       9.84420496       1.41269140      -1.71268445      -1.25526585      -1.12633324
O        4.46646201       2.56825816       5.19974847      -1.93945725       1.87737277       1.60930218
O       10.40967630       5.96422813       7.86605489       1.52020620       1.19190101      -0.20732057
O        6.43413182       6.20104269       7.06956394       1.34526770      -0.14938566       1.51663378
O        0.62274326       5.41169235       3.30227492       2.34591662       0.06706645      -2.86832883
O        6.57034197       9.53032756       4.21242579      -0.68434986      -1.00430090      -0.19112220
O        1.78222349       5.38724221       6.65956674      -2.06980204      -0.04610849      -1.03531856
O        9.19360114       2.09589218       9.37187486       0.70550982      -2.45675213      -0.28289540
O        7.95155602       5.22988937       2.40053201       0.96169742      -0.90301783       0.01434730
O        7.71857163       5.80392017      10.34839661       0.73255253       0.27108177      -0.99133230
O        7.43433363       2.29991195       1.21961686       3.09683644       2.08605795      -0.16619756
O        7.18919798      10.41438983       1.38936655      -2.02938482       1.06571039       1.19393086
O        1.32059447      10.76557440       3.31413717      -1.29625753       0.03179269       0.41671627
O        5.58492009       4.07396617       3.61495639       0.39266266       1.11548289       1.08199984
O        9.99027380       5.31692221       4.68460182      -0.79675656      -0.11703554      -0.27291332
O        6.23872895       2.81938714       9.72784228       0.00859868       1.00899669      -3.34377000
O       11.10585463       3.77634543       9.71056040      -1.49804216       1.40594712      -0.23557222
O        3.34496595       2.22030917       9.48050658       2.52401585      -1.09684216       1.78927756
O        2.07355656      10.52912484       0.22200951      -0.78999761      -0.15672888       1.10237429
O        2.61721320       4.59174615       9.47506663      -0.61171432       3.04600967       0.19532780
O        7.82594099       3.10049563       5.29057693       2.29527221       1.60015540       0.48207914
O        5.85955031       1.41454800       6.90022989       3.29340641      -1.39541458       0.74133314
O        2.44440276       9.92836465       5.47107246       1.61088464       1.10824926       0.13816890
O        3.33200452       0.89927407       3.96078698      -0.19493432       1.74034877      -0.88168767
O        9.32122072       2.89150620       3.08415366       2.73999205       2.52849752      -1.16922409
O        9.77982686       4.56308042       0.34893988       0.70797255       1.67040091       3.58418689
O       10.65809285       3.75226006       6.32963061      -1.36023267      -2.04401589       0.91120468
O        8.41071675       4.35168980       8.26059305      -1.19158917       0.10668598      -1.27331441
O        0.55587644       9.48805416       7.26288907      -1.38975388      -0.34177263       1.86830221
O        1.08536406       0.58572433       8.96382090      -3.18339085      -1.09746085      -0.38688931
O        7.49577382       6.20971078       5.01773889       2.86892501      -1.98227511      -0.88961712
O        8.84135648       0.53724002       3.74107669       2.03953554      -1.43959612       3.66670663
O        7.55675406      10.97139267       8.87163545      -0.52398692       2.15129325      -0.76990830
O        4.18334253      10.07015693       2.24876364       1.02849317      -1.81513315       0.64327864
O        8.84877744       0.82370671       6.56338541      -0.48776691       1.07012842       0.84150067
O        5.11697797       6.88222337       4.81815119      -0.24444597       2.57695528      -2.17472586
O        1.09076336       2.46528921       4.75979341      -0.94810377      -0.00461759      -1.62087101
O        5.37081904       8.98069302       6.78752465       1.34961330      -0.48097409      -1.72407675
O        9.80139330       9.90412378       9.75905837       2.12880957       1.18936622      -2.45363398
O        8.21511639       8.14226558       2.17975953       0.52836213      -0.45283767       1.71157484
O        3.26111338       5.02187039       1.15543969      -1.31242376       1.31481659       0.56399619
O        3.46947035       0.10865204       7.51043769      -0.79584425       0.22114276      -1.61743224
O        3.22373512       7.91755119       3.20415246       1.08353010      -1.88989218       0.18789356
O       10.12276286       8.77832082       3.85419935      -0.04797485       2.67768525       0.09686873
O        9.68034808       7.41166378      10.84638333      -2.36197709       0.19335583       0.71727576
O        2.88971491       4.65374138       4.12477226       0.72744123       0.25799166      -0.57027333
O        0.72182185       7.79178099       5.42995123       1.09867515      -0.28523577       1.29600303
O        4.05365109       9.45520783       9.09409559       0.19816155       1.74276407       0.01256255
O        0.68250413       7.08008309      10.26834964       5.09396698      -2.17228427      -3.40384422
O        2.40143227       2.42299249       7.38043857      -2.57293963       0.77457944      -3.53476701
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.3085734 stress="0.018455555889484616 -0.0015852799853812473 0.00745661348749098 -0.0015852799853812473 0.06780717175597924 -0.015971864698176977 0.00745661348749098 -0.015971864698176977 0.05850446270598833" free_energy=-2707.3085734 pbc="T T T" config_type=quench 
Hf      10.22590431      11.09795949       8.55955189       1.18104038      -0.34597673       0.86265111
Hf       5.44261288       8.27786182       2.69757028       0.13133894       1.91311398      -0.33394109
Hf       8.40263024       9.13851848       2.77958680       1.42547415      -1.76531504      -0.20481536
Hf       5.52986565       9.23523553      10.46537375      -3.91581925       1.65116149      -0.74537519
Hf       3.81718297       3.69077310       0.20744339      -1.65627216      -0.70472876       0.19639767
Hf       0.62038128       3.19814114       8.29804772       1.35111558       1.40316798      -1.37294544
Hf       1.52628401       1.17151408       2.06489179       0.37275262      -0.02953212      -3.82412496
Hf       3.57213007       9.36610757       7.26304735      -1.09152914       2.80261362      -1.31684554
Hf       6.05471837       0.78906921       1.36964337       2.14790631      -1.55158955       2.32382012
Hf       9.58582108       2.53105129       0.38349752       2.35487370      -1.81733346       2.01029816
Hf       3.01881399       9.49812979       1.30231071      -2.97372960      -3.98360511       0.00423580
Hf       9.92378308       2.57590760       4.87777178       3.63996995       0.85786784       1.08222180
Hf       9.10974035       5.62305076       2.96260271      -0.91124708      -2.38763907       1.48871814
Hf       0.53682516       7.31832505       7.74372442      -0.90890181       0.73041154      -1.99153943
Hf       4.51635252       2.94426919       3.64959523       1.49543568       0.43885959       2.70668163
Hf       6.99161972       6.71381024       0.05367157       2.94216603      -3.85200082       2.45513106
Hf       7.69686757       2.74284634       3.13825653      -0.26082699       2.42748690       2.22986838
Hf       6.59271169       4.85805571       8.85787273       1.47496913       0.65582085      -5.39420470
Hf       2.15418477       1.07662776       5.71902861       0.93583979       0.56306191       0.66354397
Hf       4.71398809       5.86822107       5.29060858      -0.91270828      -5.96384771       1.07641919
Hf       2.17391771       6.31247535       2.10998346       0.36880476       1.52645875      -2.28325407
Hf       3.60240482       6.16239230       8.86455804      -3.60878078       0.28650543       4.03908398
Hf       1.28353322       4.79796684       4.92579658       0.93248236      -1.72042751       1.07515699
Hf       2.72419303       0.80547449       9.50894172       2.18822341      -0.10316815       0.30817747
Hf       0.54417925       9.62316212       4.55998057       1.42452611      -1.98725699       1.96067468
Hf      10.14119535       5.37760299      10.16124986      -1.77539396       0.37332702       1.35931778
Hf       7.36527177      11.02035516       5.81515707      -1.82173216       2.37845849       1.28782073
Hf      10.48711835       8.61075674       0.01119425       1.99481946      -0.88450384       0.89680870
Hf       9.18659349       5.12841725       6.47066725      -0.80646810      -0.10353203      -0.29525096
Hf       7.25210823       7.86587250       5.64232509       0.03340144      -4.14963649       0.53363111
Hf       7.54953381       1.65995301       8.48530354       1.33382659       0.01688734       0.67693965
Hf       4.51895898       2.55101449       7.49480948      -3.15335269      -3.43064424      -2.09992912
O        1.22920709       8.12043222       1.16634026       0.12658049      -1.74916548       0.15671686
O        0.40859223       0.15046826       5.72028830      -0.58851400       0.03609485      -2.15719170
O        2.13020291       2.61874424       0.60367898       1.28795366      -0.89700010       1.14958657
O        4.02872910       5.19080957       7.38881999       3.25982848      -0.11778160      -2.50346069
O        2.52211961       7.89486090       8.10931739      -0.76526805      -1.82017974       0.76929457
O        3.57439242       8.46179431      10.78144631       2.43133450       0.53148425       0.58447278
O        5.20044412       5.10592390      10.25104888      -0.82376466       0.89203519      -1.13634897
O        7.08849782       9.26108731       6.75083050       1.31847875       2.66402196       2.28948982
O        5.56281650       7.66180476       0.87809083      -0.20746861       0.44166869       1.70655549
O        6.07139945       1.44595925       3.53353900      -1.89091734       1.44066813      -2.53836792
O        4.69312763       1.40340529       0.46588559      -1.96511879       1.52239099       0.27445917
O       10.78499534       1.20070042       1.28262242       0.46766404       0.67240007      -1.08991476
O        6.39473591       7.70583878       9.72553427      -0.90031620       0.93928251      -2.87332128
O        4.72882745       3.90181251       2.00642171      -1.31590656      -0.74671146      -1.44168961
O        9.99271110       9.08493588       1.77390850      -0.29015948       0.86484778      -0.06804172
O        4.06061220       3.28025063       5.75632056      -0.69644901      -0.82700327      -1.63870731
O        9.71389051       6.35017217       8.15994643       0.71918175      -1.82173357      -1.62702837
O        7.03961209       6.43873828       7.18149478      -0.10682171      -1.96135488      -0.94044391
O        0.88256589       5.15038278       2.93793009       0.38288497       1.36932615      -0.79552456
O        7.29366598       9.58141755       4.42244209      -1.10627617      -0.56928490      -2.39805300
O        1.01546192       4.91629265       6.94298468      -1.54020557       1.30349936       0.50074307
O        9.27280694       1.74093621       9.69410758      -1.96176185      -0.51834290       0.50718261
O        7.62615714       4.50268910       2.27734351       1.36093021       1.73157304       1.29086259
O        7.78971735       4.96079507      10.25992869       2.50365749       0.62168648       1.19179447
O        7.42975416       2.30473455       1.28393720       1.64595722      -2.25804632      -2.54670163
O        6.83650558       9.91275699       1.60199720       3.97593775      -1.16554408      -0.30220541
O        1.71137345      10.25482084       2.72609895      -2.14045958       1.98330712       2.05954153
O        5.97214881       4.36952960       4.40795706      -3.27619642       0.27341215       0.60939493
O       10.50626561       4.70035099       4.75875021      -0.53161813       0.37452211       0.68468914
O        6.07155351       3.02393606       8.51834847       1.01863979       1.20836251      -0.02871144
O       11.07413325       3.34771525      10.25388671      -2.30017205       3.29701026       0.45207343
O        4.17663000       2.30429126       9.61391989      -3.92596260       0.38751733      -1.74826116
O        2.47708626      10.95776424       0.31995437      -1.80315912       4.27903055      -2.31564429
O        2.23836101       4.88616508       9.14711316       0.52279565       0.36464122       0.05493676
O        8.47013174       3.91055136       4.95455261      -1.53117409      -1.96729101      -0.34242725
O        5.77943571       1.01106395       6.48441187       3.07871104       0.50646305       0.75519934
O        2.70244920      10.07690456       5.40486097      -1.30886664       0.49306125       0.83818989
O        2.71415062       1.84314730       3.61669592       1.16874775      -1.02832701      -0.58555298
O        9.85398335       2.71417927       2.78976117      -2.21936267       0.96068586       1.36225094
O        9.77173779       5.23805952       1.12829323       1.37665066       0.03014527      -3.47637928
O       10.45023116       2.70348352       6.99295938      -0.49816179      -0.24673587      -1.23067079
O        8.40340931       3.66080492       7.77933649      -1.70758512       2.43138496       0.70597110
O       10.63712910       9.56707658       7.56578537       1.27191574      -2.98471579       0.86690484
O        0.81858488       0.91758393       8.87850048       0.35149154      -0.12358520       1.02774232
O        8.89044981       6.44333907       4.86876046      -2.01820464       1.26473470       2.63896364
O        8.41440341       1.33469753       4.56283728       0.16552343      -1.89888187       0.84782268
O        6.76505296       0.32355527       9.54163577      -0.70968633      -1.10381861       1.82807189
O        4.75462548      10.24599547       1.80709638      -1.76884272      -0.94728700       0.71104668
O        8.56720099       0.38205912       7.35629255      -0.19411505       0.35746597      -0.85586319
O        5.61652184       7.05178334       4.25487190       2.73226525       3.12057951      -0.57071331
O        1.10399670       2.79508461       5.04439707      -0.87124548       0.37017310      -0.28209606
O        4.82691070       8.29048192       6.53793605       1.15255414      -2.49986926      -1.12619306
O       10.52976240      10.38794313      10.39120604      -1.01372819      -1.92324853      -0.54186472
O        7.83029676       7.15995722       2.65470709      -0.41416690       2.97938187      -1.20087259
O        2.77707876       5.55710763       0.39198390       0.77917806      -1.06111518       2.65190065
O        3.53876947       0.58361904       7.24668227      -0.67090990      -0.72082811       0.85989010
O        3.59277127       7.92813276       2.73761109      -0.61363302      -0.49597123      -0.49466527
O        9.86988447       8.73289326       4.40589875       0.49931949       2.92740237      -1.14180695
O        8.67878106       7.53895369      10.98862956       2.08023370       0.73192598      -0.23228509
O        3.15119709       5.55471155       4.04721169       0.49928672       0.14026232       1.07583419
O        0.93964676       7.62735674       5.88527803      -0.57844547       0.74682767      -0.81069948
O        4.13774880      10.08286712       9.11036991       0.54875267       0.87716083       0.15632545
O        0.15033730       6.83301952       9.81628354       1.13334027       1.86891903       2.06509751
O        2.09771679       2.25778728       7.60414341       2.46264430       1.20400145      -1.00666955
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.87147587 stress="0.04860392100286476 -0.009601107056673388 -0.0073775271818022035 -0.009601107056673388 0.06936915165726529 -0.00929696864042519 -0.0073775271818022035 -0.00929696864042519 0.043740139214494274" free_energy=-2700.87147587 pbc="T T T" config_type=quench 
Hf      10.40233009       0.02851411       8.66437322      -0.54342151       0.27337329      -1.38492879
Hf       5.39015668       8.81337663       3.07148535       0.80107594      -2.11830663      -0.86107478
Hf       8.87027590       9.39759347       3.04466022       1.69255072       2.01808844      -1.70001264
Hf       5.56200322       8.71570958       9.40738263      -1.06931762       1.52517524       2.00909466
Hf       3.90933599       3.85506428       0.07089447      -4.01077645       0.39040812       0.49115744
Hf       1.25782750       3.56329514       8.77144424       1.34684765      -0.22733190      -1.59124491
Hf       1.49016789       1.06974751       0.99033178      -2.25165166       1.67293881      -1.02534691
Hf       3.28560695       8.98754351       6.89776916       0.37959459      -2.64825455      -4.81025298
Hf       7.29273984       0.26849738       0.46435199       0.59332246       0.48195985      -0.04258110
Hf       9.26656181       3.02640801       0.44892494       2.59922680      -1.51698957       3.83148293
Hf       2.55690318       9.49350467       1.92647272       0.68260953       0.67763621      -2.27836213
Hf      10.38111931       2.08308392       4.66814611       2.11752447      -2.92045628      -1.76697460
Hf      10.16761661       5.67105491       2.80356233       1.17038457       1.64813435       2.64277266
Hf      10.87018147       7.44532661       7.21367000       0.67031379      -1.49551106      -0.16922479
Hf       4.02939744       3.00521444       3.71442296       2.44956208       6.82962967      -3.85539175
Hf       6.65063907       5.80791017       0.85813640       2.42219074       0.50401268      -0.25723439
Hf       7.59131115       2.88720120       3.34341580       0.18598720       1.52958071      -1.11235601
Hf       6.39513000       5.45188355       8.87468476       0.17837581       3.13838058      -1.30809740
Hf       2.37845630       0.76277013       4.65697264       0.49809402      -3.99812750       0.19568892
Hf       5.12584822       5.83273430       5.79555031      -2.44334834       1.98002987      -1.30431144
Hf       3.03874798       6.12005093       2.27595242      -2.11970745       0.15767576      -0.23114565
Hf       2.28808280       6.82454247       9.60792434       1.54438628       1.54528394       1.46285172
Hf       1.13038675       4.91602118       5.22941342       1.96745862       1.26774249       1.39577373
Hf       2.57775209       0.16186500       8.95148214       2.40352643       1.48772596       1.30265015
Hf       0.46719182       9.33344629       4.87819197      -0.93837668       1.92130461       0.04604244
Hf       9.76938214       5.59358075       9.74938650      -1.02791713       2.07526185       1.88495233
Hf       7.70356532       0.02345070       6.40216764      -4.08183320       1.95164912      -1.64604101
Hf      10.49258064       8.36855521       0.37333482      -1.13238210       0.38787300      -0.16743977
Hf       8.86288438       4.59315668       6.26093718      -0.31103718       1.07214090       0.46338972
Hf       7.34041954       8.13810808       6.13292340      -2.18874040      -2.82684906       2.96657764
Hf       7.16188002       2.41247957       8.96225609      -2.33998227      -3.77368401       3.05709185
Hf       4.32680602       2.11147863       7.19291551      -3.68246329       2.26499423       0.74618474
O        1.09600171       7.62708672       1.13471763       1.16171703       3.05588002      -2.52802719
O        0.65178165       0.18835423       5.33732371       1.26008779       2.85680567       0.02237747
O        2.28968526       2.31509442      10.84433424       1.22996678       4.00293780      -0.76563397
O        4.56862812       6.42790246       8.52477976       2.21712734       0.02630898      -0.02743378
O        2.08319344       7.43929597       7.80619094      -0.44946086       1.82527463      -0.93346405
O        4.18679659       8.83088166      10.77353540      -0.39003336      -1.12551762       0.87815686
O        5.68888371       4.19091199       0.34248848      -0.05725283       1.23931212      -0.19378763
O        7.13928447       9.15359965       7.84827462       1.44262452       0.87962723      -2.35756805
O        5.55487871       7.08709696       1.70890172      -0.39510766       0.75715775       2.23821037
O        5.71946680       2.92600020       2.83852439       0.36286329      -1.60130916       0.69445807
O        6.16933409       1.67631219      10.71666134      -0.67450683       0.58037922      -1.05474710
O       10.67009372       1.60103552       0.59787259       0.48985391       1.41011886       0.17588284
O        6.50029477       7.28371564      10.26315005       0.51897415      -4.00293122      -0.22455677
O        3.56854760       3.96494014       2.11587549      -1.87803249       3.91101880      -4.25348511
O        9.34120258      10.31340422       1.39666832       2.32665890      -2.37193008      -0.88647799
O        4.02602890       1.94950456       5.14096971      -2.23087818      -5.50652222       4.59656609
O        8.80724491       6.01181264       8.12041978       1.01813763       0.24449923      -0.88704607
O        6.96930853       6.14276732       6.41527436       0.30016613      -1.28179525       1.87114301
O        1.07476416       6.29983259       2.96388540       1.44000751      -4.05711699       1.27615727
O        6.86434136       9.63802092       5.16083250       1.36854858       4.25982403      -3.06213498
O        0.44570013       5.44035397       7.42636719      -0.60551140      -1.33743344      -0.13319629
O        8.48489601       1.73868941      10.36364539       0.83567777      -0.49400478      -2.39952235
O        7.99857505       4.82450962       2.01927596      -2.27723890      -0.47735989       1.47414320
O        7.73199502       4.64734408      10.33541362       1.59257441      -0.11536831      -1.50676683
O        7.83515668       1.72662289       1.76661183       1.52872753       1.53475924       0.11924551
O        7.27327081       9.74420202       1.97601568      -4.89038253      -0.98643992       2.45284594
O        0.97010878      10.59102043       2.61699228       2.90188128      -2.37570252      -0.15082417
O        5.29353627       4.23960724       4.94094039       1.22379044      -1.87996338       0.37494498
O       10.33757001       5.50066399       4.93770992      -1.16585626      -1.99245472       0.16975526
O        5.45736838       3.86824642       8.39210787       0.11721344      -2.38163643       0.39384892
O       10.75041193       3.81474324       9.89471415      -1.99372889       0.83653980       0.33081253
O        4.04655946       1.37354696       8.92095470      -0.33144529      -0.22670814       1.00951460
O        2.64216673      11.00994953      10.96094795      -1.94201243      -2.31665059       1.89838496
O        2.50407533       4.99717677       9.45390261      -1.32714067      -3.28163599       0.37294906
O        7.75639862       4.30961678       4.77281805       2.10917047      -0.06934449       0.87253803
O        5.96011862       1.32722814       6.84041049       6.34444536      -2.82140914       0.11141745
O        2.77575453       9.84672045       5.15389016      -3.65713721      -0.28788073      -2.74974094
O        2.58133555       1.52426924       2.48259175       1.41660632       0.43152692       4.03560970
O       10.02443547       2.99652868       2.98763810      -1.78359486       1.28800919       0.49991472
O        9.99666177       5.04761732       1.15220700       2.28479054      -1.63221222      -5.76902212
O       10.76793505       2.84887182       6.36742961      -1.62067545       2.23390002       0.54147593
O        7.94902276       3.58100954       7.79666658       1.89807387       2.00238301      -2.30956182
O       10.80438362       9.54216437       7.06354285       0.92444495       0.55623680       0.69225253
O        0.80701653       1.33263111       8.88744915      -0.60285890      -1.54833880      -0.94519866
O        9.21621690       7.95054891       5.69500111       1.12736421       0.35122785       0.64968078
O        8.47064890       1.67020391       4.83155015      -2.00801027      -1.35149359       1.54393467
O        6.60245465      10.26784304      10.22147590      -0.55355679      -1.88695152      -1.14340507
O        4.09970599      10.29073581       3.01456631      -0.44631961       0.44895426      -1.29712712
O        8.58972845       0.74961909       7.88222936       1.35769198      -0.21361591       1.16454743
O        5.52476869       7.47245397       4.47926917       1.26086090      -1.72822852      -1.11313724
O        1.21177360       3.30024382       4.23191992       0.58826034      -1.49297014       0.84389655
O        5.03949149       8.40948550       6.40314642      -1.88657109      -0.09219916       2.80796370
O       10.48921499       9.78572588       9.90355896       0.57119506      -0.12701428       0.91075288
O       10.14253957       7.76350058       2.78217760      -2.39490523       1.16964387      -0.68009484
O        3.39307661       5.99211246       0.29247391      -0.38177336      -1.34048946       1.89299199
O        2.95651131       0.18230448       6.92618409      -0.03344418       1.98701133      -0.18942925
O        3.37153394       8.01346095       2.84517839       0.09987101      -1.53545710      -0.04544169
O       10.00144162      10.71476964       4.07632372      -1.89614398      -2.86461826       0.63123032
O        9.02634695       7.21843196      10.91295192       1.27942298      -0.66962911       0.84583949
O        3.30060626       5.18686234       4.90082028      -4.07946875       1.35813165      -1.11693118
O        0.76750354       7.37048680       5.53928971       0.30308063       2.57205585       0.15417449
O        3.55082654       9.53603420       8.56995907       0.83804473       1.80085528       4.25535795
O        0.07835997       7.09443383       9.59551472       1.29203899      -0.29720309      -0.25826307
O        2.71730212       3.42802879       7.44202761      -0.64098893      -1.12433235      -0.80464014
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.59708353 stress="0.05520208297374751 0.0038320527214623554 -0.0067688065031088485 0.0038320527214623554 0.04602569303075928 -0.01086715052133658 -0.0067688065031088485 -0.01086715052133658 0.05357266385346572" free_energy=-2716.59708353 pbc="T T T" config_type=quench 
Hf      10.66059124       1.06223969       8.19709487       2.03349491       1.01407885       3.69091432
Hf       5.10422136       6.81511530       3.06892965       0.66664985      -0.73144206       1.28829460
Hf       7.55235953       9.98717351       3.15468414       1.06798638      -3.42746314      -2.45572675
Hf       6.77417501       7.35266177       0.05795136       0.32700035      -0.70672953      -3.71564329
Hf       4.00807414       4.65646780      10.75833372      -0.31571391      -3.96071623       4.04217717
Hf       1.41823554       3.59277615       7.95708939       1.20097164       0.49884491       2.40945023
Hf       2.88305447       1.59977994      10.89671291      -5.05188460       1.99978803      -0.43445561
Hf       2.01371827       9.06254827       7.58529061       1.43727850       0.10492050       1.88934195
Hf       8.98560460      10.69559962       0.08904928      -0.68230461      -3.41477790      -2.11952575
Hf       0.90024396       3.92265331       1.46140330      -0.57222811      -1.19794126       0.82002982
Hf       4.45308294       9.98674943       1.22902593       2.57710300      -3.60877356      -3.23257548
Hf       1.38211009       3.09373078       4.70409763       1.69129349       3.49284065       0.20068796
Hf       9.44869957       7.65348443       1.38359470       0.95926038      -2.06426344      -2.44839459
Hf       8.21579761       8.62900162       8.02216381      -2.42134657      -1.77152773      -1.92496529
Hf       5.11404351       1.20587424       3.29180176       0.03523698      -2.25199031       3.62935010
Hf       6.65817499       4.22927559       1.95064795       0.15989787       0.39868604       2.12452985
Hf       9.63348289       1.48728219       3.22938867       2.74007835       1.56617718      -1.87747860
Hf       5.31251513       6.44428353       7.93212975       2.22789874      -1.06555123      -0.42885389
Hf       2.21943580      10.78804610       4.22441110       1.75999074      -0.15010996       0.26901905
Hf       2.89281454       6.04431541       5.71355289      -0.90856063       0.14114442       0.38765824
Hf       1.96736002       7.55680382       2.25135166      -2.42624530       0.99594162      -0.03526912
Hf       1.16999282       6.35213396      10.38935622      -2.18461655      -2.00857528       0.31959045
Hf      10.72849738       6.10609638       6.96065832      -0.96990530      -1.39761138      -1.17352265
Hf       5.31084114      10.59892068       9.19413308      -2.03784111       0.08336337      -2.74856744
Hf      10.57172545       8.84410978       4.58514314       0.17708665      -1.73299898      -0.13804710
Hf       9.34794888       2.91923047      11.02939180       2.35291956       1.98506026       0.64221680
Hf       7.65947898       0.54777127       5.98694819      -1.80784886       1.79966550      -1.76761537
Hf       1.20225523       9.64711032      10.73031932      -0.23680732       2.22307327       0.16362170
Hf       7.43501940       4.06887399       5.83037287      -0.06736716       0.52558250       3.60443808
Hf       5.34418930       8.75751346       5.58376948       0.37061835      -0.16895360      -0.53605275
Hf       6.54275554       2.53628642       8.89278470      -2.62475538      -1.41582995      -1.39646555
Hf       3.84028501       1.40436086       6.46807623       1.64428355      -2.23298817      -1.47455161
O        0.74923655      10.50543644       8.68358289      -0.89109687      -0.91098117       0.11387259
O        0.31307789       1.58611685       4.42294293      -1.38476679      -3.99629319      -1.20576303
O        5.09726024       2.78506097      10.30608989      -1.74947333       2.52763432       0.37742253
O        1.52002899       0.14913604       0.59924369       1.73457914       3.29831448      -1.82716049
O        3.72151258       7.80920627       7.37485611       0.13068046      -0.78949763      -0.48751810
O        4.62387572       7.72198637       1.48023866       2.11126491       1.57364645      -1.63950562
O        6.77666807       0.48579692       9.67492767       1.84930934       3.28458959       0.42237654
O        4.26771615      10.37277377       4.86628140      -3.01386815      -0.67591051       2.09159834
O        6.52632960       5.15222216       3.73760119       0.09975581      -1.50624363      -0.52684132
O        5.72450444       2.48067850       2.10676232      -0.04140458       2.02473381      -0.01705597
O        6.05522509      10.99495333       2.00454845       0.30454431      -1.08966640      -1.77060732
O        0.09027631       7.33345931       3.65139418       1.60798717      -0.93283631      -1.27736104
O        5.00127029       5.17665665       1.34191067       1.03962986      -0.13498467       1.32399685
O        2.81337993       3.11706252       1.40266842      -1.81809056      -0.90968922      -2.22303866
O        8.30776824       2.87154800       1.93231754       1.42893683       0.35245366      -2.68671261
O        3.24731655       1.62846500       4.47671280      -1.98330181       0.35074616      -1.65479682
O        7.03087002       7.33511742       8.91555674      -1.00419016       0.20990453       3.88807483
O        4.99143770       1.27775505       7.95635186       1.21823729       1.04410512       0.95276703
O        3.32784769       7.72618563       3.51850381      -0.00379672      -0.44265597       1.60327706
O        9.13542552       8.43933561       3.22318386      -1.57621332       1.55927079       0.10816889
O        1.07674539       7.13701324       6.04863686       1.54321371       0.04339342       1.62834502
O        9.75379336       1.02403249      10.19705964       0.24398221       0.83940669      -0.19489389
O       10.67880403       4.85829086       0.02930929       0.84671926      -2.84346066       1.34300919
O        8.21556668       3.09575289       9.39058315       2.19307642       1.12445949       4.34006179
O       10.84341843       2.25702009       1.30892161      -0.46944634       1.01075844      -1.42547486
O        6.12370004       8.53594269       3.56584040      -0.52952158      -1.83597085       1.79336810
O        8.89233029      10.59225302       4.77958800       1.60530276      -0.91519925      -0.96331417
O        6.48367522      10.91209043       4.26142992      -0.83201250       3.22162176       3.51366549
O        8.92879674       5.03939330       6.55531300       0.14173874       0.45570331      -1.24258486
O        5.59617866       1.82768015       5.35681262      -0.49885679       0.23400771       0.12907366
O        0.50810067       5.53383976       8.68890911      -0.28764496       1.22471155      -1.70071105
O        3.41127685      10.38855848       7.81446761       1.06300600       0.51564535       0.12793991
O        4.18957933       0.32008221      10.59149150       0.03737478      -1.50063348       1.53013339
O        2.38261813       4.07099883       9.81464209      -0.59533174       1.41302744       0.29808425
O        4.79309925       6.79917264       5.25535273      -1.39439436      -0.84739885      -0.49097246
O        6.67221650       9.83701337       6.67223094       1.41435920       0.96017983       2.08897843
O        1.53249726       9.85215507       5.98561452      -1.30638304       2.01165113      -4.41631242
O        3.66790443      10.99945094       2.55069282      -3.10462971       2.28454338       2.16472045
O        0.15333308       3.73061775       3.26232564       0.62762259       1.06652887      -0.92058308
O        7.66564247       6.05123510       1.29185088      -0.32227187      -0.23498115       0.39600943
O        0.52779385       4.53258764       6.15737943       1.15404235      -1.49947097      -0.06653127
O        6.28316762       4.73325575       7.44962040      -0.49099975      -0.98172239      -1.29691825
O        9.02319034       0.64674844       7.34769865       1.50746426      -1.97330661       0.39545425
O       10.72808229       3.14125420       8.44980977      -1.11607448      -2.81242083      -0.93095593
O        8.28691900       9.70293584       9.57673134       1.01004068       0.41833441      -0.11832573
O        8.54115472       1.95296762       4.58427166      -2.40529651       2.07072888       2.03703350
O       10.53967430       9.24995226       0.15370440      -3.52578593       2.66387587       1.52538942
O        2.59940717       9.13656692       1.03641146      -1.50113407      -2.52514223      -0.27373463
O        7.59228616       2.51491236       7.09381982      -1.47915940      -0.07914365      -2.24976019
O        8.90415278       7.38935981      10.62603326      -0.80083580      -0.53891499       1.02528792
O        2.45279051       4.99502205       4.18086936       0.47485957      -0.88044750       0.38264548
O        5.24693155       5.60104569       9.88152190       1.80444328       3.68257072      -2.59959489
O        1.51576342       1.75142747       9.22079348       2.25521687       0.55901054       0.77425962
O        8.98110544      11.02047045       2.09831759       0.34599101       1.19650371      -1.05717282
O        2.38759446       5.98622210       0.93805818       0.31980565      -1.20318265      -1.34312129
O        5.24629931       9.24584220      10.48770194       0.85854373      -2.46493368       0.79540791
O        0.97519541       9.59371965       3.29510099       0.30998449       1.22656524       0.53177733
O        6.55879806       7.35038842       6.84175759       0.18887017       2.50836851      -3.05637949
O        0.32536267       7.16214837       0.88466751      -0.83438988       0.94973938       0.17550996
O        3.18917514       4.68254162       7.21201200      -0.12061700       1.50777943      -1.37355530
O        9.70106303       8.13070167       6.49714105       0.07757695      -0.44207613       1.40518440
O        7.48278451       8.76528197       1.05040510       1.99617463       2.59887351       2.02769565
O        1.41469295       8.10186411       9.43268560       1.04047674      -1.58476027      -0.17236190
O        1.95191486       2.12259490       6.45150211      -0.62544706       1.01761398       2.32542081
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.44120274 stress="0.052320050493649045 -0.008350318389566654 -0.004460548872839976 -0.008350318389566654 0.07460659807301066 -0.02083535123819977 -0.004460548872839976 -0.02083535123819977 0.04481587980864887" free_energy=-2711.44120274 pbc="T T T" config_type=quench 
Hf      10.96607790       1.11393326       7.83400196       2.43361418      -2.10211925      -1.88012959
Hf       5.75993380       6.60096693       3.34591619      -1.21091541       0.14489698       0.50161808
Hf       7.60949517       9.67050349       3.23742798      -0.72427645       1.57355088      -0.34211260
Hf       7.29801596       7.46953395       0.04785963      -2.04317999       0.81343499       1.20500379
Hf       3.81808578       4.80740379       0.71772655       3.12874996       0.57527994      -2.25314042
Hf       1.48544936       3.71492768       7.80067879       5.74578073      -0.55187330       1.83892764
Hf       3.33811458       1.68564995      10.83472612      -2.70825261      -0.25531644      -1.20187710
Hf       2.49636824       8.83981444       8.02587379       0.70601099       1.63772429      -5.29125969
Hf       8.44397861      10.84694192      10.37854917      -1.07481296      -0.45645413       3.61275090
Hf       0.99566522       4.11921757       2.01226042      -2.93020317      -0.20263848      -3.49530531
Hf       4.59001562       9.68988533       1.37364548       1.33846658      -2.91607464      -0.93908796
Hf       0.88101985       3.02713354       4.90685836      -0.78657899       0.64068076      -3.55297265
Hf       9.71259438       7.53383774       1.70600691      -0.08147592      -1.39144213      -0.57918272
Hf       7.94647739       8.47530645       7.70517800      -1.01359721      -2.70961962      -2.00980651
Hf       4.92089400       1.15794274       3.29004324      -0.96028044      -0.82386013       0.08631102
Hf       7.14369433       4.09165669       2.46149293       4.46047665       0.43825026      -1.31768292
Hf       9.52474965       1.64436689       2.54082835       1.72759258       3.10627333      -1.19944373
Hf       5.23058569       6.13775056       8.36941259      -0.48809057       1.15889363      -2.04049024
Hf       1.80746137       0.00256303       3.80373270      -3.52759142      -1.61493672       1.35806699
Hf       2.96274433       5.67039746       5.34204146       2.19865434       0.20206267       1.10596637
Hf       2.05428323       7.71838614       2.17079742      -0.25772078       0.12919576      -1.07143339
Hf       0.16865128       6.61499523       9.95135351       3.13013025      -2.33316596       2.88845285
Hf      10.22269027       5.77893321       6.72074069       4.62008974       3.97489770       0.01485081
Hf       5.17750558      10.57321529       9.43927184       2.58367342      -1.51776070      -4.14606304
Hf      10.48702616       8.48316293       4.52882757       6.40450164      -0.04184052       5.51700188
Hf       9.81449380       3.25883625      10.60218025       1.88608054       3.53137989       6.89292215
Hf       8.03764662       0.85942519       5.67509855       3.96753112       1.99770575      -0.98762353
Hf       1.08878502       9.76592707      10.58756848       4.05181258       1.71589128      -0.59041700
Hf       6.94779862       4.10956291       5.91592432       2.49438532       2.68445120      -0.75327373
Hf       5.47506068       9.22172006       5.95916916       0.46859460      -1.14075497       1.24104417
Hf       6.30594821       2.73126388       9.24952374       2.14974125      -1.31099158       0.10157498
Hf       3.85308428       1.12820071       6.48701522      -3.63867470      -1.02354266       3.97097551
O        0.86849227      10.59892978       8.49129420       0.67181519      -1.42805768       0.17035751
O        0.35066408       1.29045724       3.50248029      -0.22247609       0.70134158       0.13414689
O        5.23958834       2.76272512      10.85207153      -1.34110999       1.50770018       0.32078241
O        1.72922735       0.45120473       0.04036437       1.72704923      -1.61476690       0.43091386
O        3.51228057       6.94505332       7.31505859       0.45445777       0.99459205      -0.74466668
O        5.85905703       7.83944402       1.55060297      -1.03224562       0.03923097      -0.30017598
O        6.77059310       0.68629708       9.75004051       2.84533267       2.33597336      -0.33934107
O        3.66483179      10.24964380       6.89400620       0.76130365       1.40342517      -2.86667167
O        7.28611295       5.19848056       4.07413289      -0.44945948      -0.08250467      -0.05998375
O        5.79646178       2.80656043       3.12784180      -0.96413152      -0.84735082       0.09391410
O        6.11106983      10.88161342       2.53867340      -0.94004944       0.29998415      -0.35395594
O       10.82146423       6.45580056       2.84226881       1.26917712       2.21002418      -0.25542294
O        5.40282865       5.11881602       1.97915996      -1.18895052      -0.51899737      -1.14901687
O        2.65895233       3.18843217       0.84853995       0.86183239       0.89126770       1.96186973
O        8.93283006       3.39743771       1.45065568      -3.09736642      -1.31906587       1.91098589
O        2.75072947       1.89367726       4.46195286       1.41652523      -1.82999738       1.30278210
O        6.96733552       7.19385319       9.09010193      -0.15883760      -0.24255023       0.57459184
O        4.59080425       1.24545753       8.62316547      -0.14700686       0.91749967      -2.32952535
O        3.69156684       7.20009588       3.36316608      -1.39081267       0.48250962       0.27572384
O        8.80845773       8.24023264       3.65893421       1.14979150      -1.74656391      -1.12230672
O        0.54179860       7.25856385       5.53122542      -1.05868021      -0.32715867      -1.00333012
O        9.96384421       2.12255325       9.18239579       1.05064426      -4.19793774      -2.89953497
O        0.17476090       4.80092141      11.04482985      -1.50361064       1.17821974      -0.00381003
O        7.97802682       3.43179631       9.99936898      -3.03488170       0.08861157      -0.85990645
O       11.03455440       2.43633969       0.86962467      -0.17396883      -0.51640781       1.92620790
O        6.15287038       8.45648786       3.96109032      -0.59620633       1.21823620       1.58368600
O        9.10117977       0.11996825       4.10061413      -3.00038614      -1.71342190      -3.05836202
O        7.27461903       9.97525728       5.56298211       0.94636000       1.02874183       0.19192304
O        8.55671562       5.24668341       6.86724328      -4.27794615      -2.41104845      -1.87947062
O        5.16881261       0.42378369       5.05796741       0.34555716       0.65626313       1.17958259
O       10.21093477       6.72018044       8.47846572      -1.98930785      -0.67130283      -2.78081225
O        3.58620669       9.43182745       9.39173143      -0.18887308      -0.00241365       0.33546977
O        4.61710899      11.04809753       0.00367621      -2.62817244       2.30914604       5.81189807
O        1.39751026       5.22605199       8.85507078      -1.82346025       1.26070553       0.10410566
O        4.98798352       5.55792947       4.94282221      -1.39836537      -1.26347598       0.59871724
O        5.97280915      10.04205768       7.71747577       2.25285495      -2.97072495      -2.58295975
O        1.16314211       9.93835986       5.22234167      -0.37453426       0.83465078      -0.31336452
O        3.47535671      10.75113224       2.74587821       1.75907156       0.27283562      -0.97304941
O       10.68743458       3.85866997       3.37218883       1.34279313      -2.52619853       2.06510572
O        7.98726917       5.76909351       1.51678630      -1.18193793       3.20779581      -0.05165019
O        1.25159659       4.86221266       5.68000735      -3.34541273      -1.29321292       2.70026256
O        6.19075680       4.31417948       7.69586468      -3.46727535       2.49878770       2.80406688
O       10.07984435       0.78982284       6.06765015      -2.05526928       0.41044703       3.37218351
O       10.89775234       3.21481955       6.91467350       0.24934334       0.28570060      -1.02909546
O        8.55770884       9.94489856       8.66139855       0.95132865       0.23300996      -0.84839067
O        8.18629460       2.61174592       4.31801297      -0.86395941      -1.52620989       0.49127939
O       10.47977148      10.16214689      10.53162911      -5.65620063       1.07611097       0.70091832
O        3.01568737       8.52238334       0.62656743       1.16264736       1.48728607       3.19437033
O        7.43457733       2.57241243       6.97501817       0.19514751      -4.17894772      -1.51704029
O        9.27064278       7.08741307      10.96927349       0.36344724       0.61123875      -1.16735805
O        2.05339298       4.34548721       3.60052345       1.78142141      -0.85259685       1.44194220
O        4.31643672       6.08173965      10.13644594       1.22574225      -2.06038051       0.10016301
O        2.38811840       2.43405378       9.47729488      -1.41844054       2.18013800      -2.26027164
O        8.57291330       0.73140530       1.05830745       0.84048697      -0.45611157       0.26572205
O        2.43171479       5.73275168       1.50812876      -1.78509031       1.22877507       0.08067759
O        6.43527655       9.36373515      10.68602183       0.77508892       0.10877621      -0.88352850
O        1.06930488       9.47221758       2.82273857      -0.63947868      -2.47800060      -1.07738378
O        6.16636808       7.20945541       6.63747148      -0.11792432       3.77505285       0.78594014
O        0.61040373       7.96607838       0.51510421      -1.92581315      -1.13481144       1.17233089
O        3.22928615       4.18087225       6.88976251       0.72103173       0.15701598      -1.18634763
O        9.40968164       7.92641300       6.39842489      -1.07970084       0.49568634      -0.66810903
O        8.10609558       9.05625438       1.36525007       2.04141331      -1.01274529      -0.13702700
O        1.69762505       7.80666789       9.20888658      -4.33113321      -1.81033726       3.85192606
O        1.94213236       1.53714670       7.16360144      -0.36342457       0.71434090      -1.91684274
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.5017833 stress="0.025144438938251672 0.018638619108727918 -0.018142309401248256 0.018638619108727918 0.02913672313898241 -0.02781099480639732 -0.018142309401248256 -0.02781099480639732 0.04224664269923168" free_energy=-2699.5017833 pbc="T T T" config_type=quench 
Hf       8.80035977       8.97161373       4.58932485       0.81202049      -1.40016613       1.68675558
Hf       7.20823449       0.71763581       3.11796167      -7.40514231       3.86250045      -1.10123928
Hf       8.31684753       0.56643690      11.04052018       2.14863261       4.73351288      -1.33290952
Hf       5.42682106      10.00616970       9.87808894       0.86000012       1.32305750       1.90546708
Hf       4.55923960       1.46378684       1.20163977       0.34361732      -0.52816971       0.12883057
Hf       9.67615570       2.71923247       7.77542614       6.93827457      -0.40928553       1.38335847
Hf       0.11251875       9.70428628       2.10290339       0.53472565      -1.24189074       1.26951428
Hf       1.23870046       9.00510296       8.40206343       1.88953335      -0.95140586      -2.49302164
Hf       7.14263991       4.18042151       1.90006357       0.18124611      -1.50441516       1.68556719
Hf      10.79725112       3.37185094       0.21929053      -0.13767854      -0.52994698       0.39033010
Hf       3.57196046       9.42398174       2.29712788       0.15874874       1.66101215       1.48146988
Hf       0.28368263      10.54656655       5.66701493      -0.87086156       3.14075141       1.77777653
Hf       0.96978878       4.78507239       2.97660402       0.21931178       2.23096987       4.84036528
Hf      10.15386789       5.90439918       6.56917447       0.07862040       0.45663528       2.66576266
Hf       1.65047329       1.75466283       3.52424334      -2.29108549      -3.86029365      -2.11375040
Hf       9.66122326       6.77567773       2.12881693      -4.40401796       0.19121324      -0.77559982
Hf       9.37171969       2.63661081       4.67868936       6.60909605       0.87184283      -3.63625754
Hf       7.12437003       6.94680840      10.10035204       1.83635223      -1.69667771       0.41980935
Hf       4.14023952       0.01698176       5.01168436       2.24649399       2.04232703      -3.60685189
Hf       5.62328769       6.31979568       4.47631682       0.85914872      -2.51114783       4.10210010
Hf       4.11037209       6.09082428       1.15113424      -0.39894111      -0.55629351       0.69364573
Hf       3.77105410       6.63366553       8.94179917      -0.24434393       1.76418312      -2.13508035
Hf       2.78673197       4.38765986       6.00101181       0.85102561      -5.39704446       1.94462689
Hf       0.33903509       0.00189836      10.44275633      -0.00559995       3.25883157      -1.30637177
Hf       2.16987073       7.48148661       5.46008891       0.11582239       3.73121264      -3.41278805
Hf      11.09668336       6.99744055      10.29315955      -2.44000883      -2.96659542      -2.80453598
Hf       5.64822255       3.00240505       5.10048650      -1.05902507      -1.60995652      -0.48794806
Hf       8.61026235       9.42095875       8.38352108      -0.51774307      -2.80541883       0.23468184
Hf       6.72988774       4.31867319       7.93140100       1.66731017       0.06868102      -1.30695443
Hf       5.36298433       8.63659086       6.42420981      -0.85237192       4.29079089      -1.33267069
Hf       7.23319479       1.00744138       7.18898127      -7.29987208      -1.93868467       1.62224067
Hf       3.12955012       1.53552014       9.37900136       0.35179260       2.52856962      -1.10374507
O       10.53472896       9.36743035       9.46474908      -0.75565643      -0.00118181      -0.53608515
O       10.68111048       9.33124947       4.18429488       0.28798608       1.25833921       1.12513969
O        9.88554889       1.62504881       9.72832078       1.38948263      -0.77969672       1.59721329
O        4.91065798       6.92735736       7.01540531      -1.77542502      -1.11891982       1.55940866
O       10.83120930       6.76379149       8.35796320      -0.24522522       1.57106666      -0.67045991
O        3.91948248       5.54801957      10.41823643      -2.28412219       0.14537284       1.23853580
O        4.34281077       2.52863310      10.58875997      -1.70807994      -1.33958177       1.04363131
O        8.21103232      10.53165899       3.61518454       3.97111028      -4.15157518       2.31154648
O        7.86165814       2.69254685       3.55963270      -1.15891348      -0.50509531      -0.63326154
O       10.37083820       3.06312737       2.90045320       1.77288411       1.20299027       1.62149197
O        1.18284995       9.71101025       0.23317699      -0.25673500      -2.48693901       2.28665494
O        0.60934753       0.32255083       2.15899416       1.92085059       2.59693289       1.08887420
O        6.89183349       0.94580481       1.11153162      -1.27473547      -0.61287286      -0.60921548
O        2.24824314       0.35016813       4.72276337      -3.63283278      -2.14766339       2.58642857
O        9.70169970      10.97213453       1.00774173       0.19705827      -1.45633081      -2.01592862
O        4.74873156       4.50657857       5.90091979      -6.63030111      -0.03761643      -2.24645021
O        8.05672301       2.75118721       8.45872156      -6.69667164      -2.31919154       1.07496213
O        7.26465114       8.81774850       9.99826635      -1.65046247       3.76311803       2.65484967
O        2.90519983       5.30407774       2.38276785       1.01055520       0.99762528      -0.89861120
O        6.46145778       5.24666553       6.27854639       6.26430379       0.40331907       1.08561632
O        2.73467474       3.51384404       7.78698993       0.10933000      -0.43411066      -0.50179546
O        6.97956832       9.52466845       7.35545372       0.07817624      -0.17284356      -0.35856453
O        8.60858757       5.24045461       2.72039763      -0.48013651       0.65831164      -1.01310096
O        9.03275592       6.86769635       0.19894602       0.03709207       0.10347005       0.29157668
O        8.91305213       2.77654194       0.60002387      -0.31572953       1.26782689       0.32443151
O        1.79171842       7.33560182       9.52999023       2.49204068       0.83068961       0.25937463
O        1.82072004       8.56254378       3.14393030       1.06110744       2.36345387      -1.85008873
O        6.25220810       4.62463302       3.63065746      -0.83632039       1.16756232      -0.36928705
O        9.37077701       4.66187810       8.38924517      -1.04499960       0.53776928      -3.24135123
O        6.06489630       5.47058895       0.78982384       0.96545266       0.68692820       1.87346086
O       10.87320723       5.09697656      10.17663926       1.12795958      -2.68603520       3.72191303
O        4.94232237       0.58336557       9.15787522      -2.36328363      -0.79303577      -0.93199988
O        4.17663844      10.66061512       0.49923064       1.12181109      -0.90683970      -1.21415759
O        1.59458657       1.63143545      10.69027663      -0.91422077       0.22333750      -0.16714471
O       10.32379962       3.91142640       6.15898467      -0.95658881      -0.43203683      -2.14919665
O        8.55815902       1.76919363       6.23873961       3.43466181       1.08161376      -0.71566653
O        3.96499135       9.17072914       4.88001269      -1.46432090      -1.27550204      -0.44703183
O        5.08664358      10.73400709       6.52966881       1.13201301      -0.69844139       3.12227128
O        0.75393398       6.14171912       4.48905200      -0.72476157       1.52202755       1.69420249
O        0.24341334       6.18766206       1.79945116       0.92316995       1.19802464      -2.60955069
O       10.95748155       1.06646517       4.58520190      -1.56517146       1.34109328       0.31735224
O        5.95986137       5.27145244       9.39710219       1.43181568       2.07352941      -1.52880602
O        0.61154701       8.55987789       6.49305097       0.42208303       0.72099996      -0.48243039
O        1.66794211      10.91599301       8.89327476       1.52960248      -0.95274577       0.75056129
O        8.82866462       6.89679671       5.52522576       1.64887518       0.99687492      -0.46197614
O        1.40908105       3.78108340       1.63117654      -1.01807158      -6.63524761      -7.89471436
O        5.46039926       2.66899263       2.35870603       1.62292417       0.96343918       0.64698942
O        3.98710505       1.93941594       5.60841067       1.28867751       2.51138337      -1.86822223
O        6.57636884       1.08139394       5.02876819      -0.94390189       0.13227312       0.60959900
O        4.01713610       8.11511478       1.03484776       0.46955148      -2.08879057       1.03184920
O        1.91796102       3.43883773       4.32792298       0.46715074       2.15890823       1.87224616
O        6.30276750       8.16513891       4.70172175       1.84282429      -0.52078744       0.25976744
O        7.29070530       0.00506364       9.35153745       2.32163422       0.09468468      -0.87250832
O        4.84376173       8.16839138       9.62856020      -0.65959841      -1.87990443      -1.17240614
O        3.37048807       0.90898370       2.73721578      -1.09545803       1.02146315      -1.43069603
O        5.97420890       2.56201492       7.11543169       1.07579905       0.10861113      -0.01456894
O        5.42948017      10.62119344       2.98146195      -0.53954474       0.26814858       0.44811622
O        9.37733248       8.72958248       2.38469899      -0.50562911      -2.38311783       0.20669554
O        8.28365599       7.40378631       8.67035977       0.68480511      -0.62602612      -1.87107529
O        3.84624413       6.75256159       4.10536876      -0.55915480      -0.19883394       1.34726752
O        1.91562224       5.99639847       6.54158216       0.77032293      -0.13346826       2.96280222
O        2.90639599       8.78272368       7.23089978       0.38625201      -1.33637844       1.15898461
O        9.42537094       9.91125305       6.40245299      -1.24823679      -0.68783810      -0.59815024
O       10.96785952       0.72768611       7.43508438      -0.73015519      -0.42123903      -2.08189007
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.76975354 stress="0.04021506453378901 0.0003976710817823962 -0.014691176075361191 0.0003976710817823962 0.04949272946599721 -0.004493241679188533 -0.014691176075361191 -0.004493241679188533 0.052389485254184034" free_energy=-2696.76975354 pbc="T T T" config_type=quench 
Hf       8.94277328       8.98392794       5.33662183      -0.62040275      -3.70807723       1.12230219
Hf       6.14067769       0.01099565       2.42243234       1.92898137      -0.51499076       0.62645706
Hf       8.21903308       1.00893855      11.07686101      -1.14285209      -3.99413172      -3.31928739
Hf       5.47701991       9.42429508      10.35314679      -1.72812884       0.56952544       0.86400382
Hf       4.19523899       1.50216465       0.39693524      -1.67656401      -0.24985361      -3.80785509
Hf       9.79442053       2.62694727       8.56365229       3.23819457      -0.89596969      -1.99519226
Hf       9.81569851      10.49560384       2.23078033       0.19870185       0.12139850       0.53428889
Hf       1.66716126       8.50271404       8.62862508       0.91415635      -1.27455455       3.19534914
Hf       7.46974510       3.98874083       1.98465312      -1.65048297       2.89803819       1.50680625
Hf      10.29837969       3.49052785       0.82848467       0.84881258      -1.60549948      -0.61745143
Hf       2.86940072       9.08538384       1.49988185       1.65800441       5.35002774       2.59045042
Hf      10.74712869       0.83479178       5.72849444       2.96684928       1.88788438       4.97366270
Hf       1.12837387       5.46429151       2.82371224       1.17453407      -2.76600440      -0.03577088
Hf       0.04524029       6.33911221       6.09344162      -4.42135329      -2.92692855       2.26154859
Hf       1.46169198       2.06197577       2.76860160      -0.90618547       1.03224859       1.52219779
Hf       9.69419688       6.79126440       2.56120763      -5.62306045      -0.29558735      -2.71601262
Hf       9.15760620       3.33602783       4.59190954       2.17826123      -0.22903237       0.67714355
Hf       7.39538634       6.61042354      10.71709342      -2.80229183      -2.05263893      -1.71688713
Hf       3.70133845       0.25044676       4.90094635      -1.04921225       0.18610295      -0.32869052
Hf       6.34109743       6.01366768       5.06371859       2.86505131       0.33739024      -0.61882324
Hf       4.67327862       5.88636366       1.72937264       2.56485644       1.17466207      -1.79472429
Hf       4.51823167       5.66412478       9.38525016      -0.30377742      -0.93326696       2.11486853
Hf       3.22103614       4.19778069       5.46792862      -1.59321305      -1.79593983       0.11255146
Hf       0.31051908       0.28555378      10.75918754       5.94224013      -2.38565243      -0.86682341
Hf       2.76374122       7.85796826       5.12847801      -1.72359291       1.90946278      -0.48908236
Hf      10.51564580       6.22640974       9.57188752       0.65047909      -5.85839650      -1.65029393
Hf       5.83350893       2.71977340       4.83174553       1.92897969       3.51827337      -1.15509169
Hf       8.88462787       8.92212065       9.13015406       1.57847894       4.08125469      -1.90788515
Hf       7.25602014       4.10711807       7.83159476      -0.55473701       1.78435291      -1.69095832
Hf       5.25201618       8.65890050       6.71067873      -1.20090144      -2.01488065       1.80769271
Hf       6.48456770       0.45331869       6.66484708       1.32898645       0.00555646       1.83235584
Hf       3.38898343       2.21851166       8.51175768       0.54635917      -4.19185340       6.33412853
O       10.84629769       8.06795814       9.47984925      -1.76521923       2.15440521       0.28541582
O        9.68118246      10.69542090       4.64943416      -0.15443420      -1.59830210      -2.92736468
O       10.50591861       1.78827346      10.38955493      -4.96533612       4.32092534      -1.64034372
O        6.61416162       6.03771374       7.01648850       0.50099215       0.88810692      -0.46373181
O        1.04281687       6.05375525       8.29557677      -2.58751355       1.92058054       0.44109399
O        3.18821013       5.14078222      10.67378704       2.90191196       2.76004690      -0.56477427
O        4.62547063       3.24816838       9.83010035      -1.88994443      -1.45796726      -1.99451187
O        8.19991104       0.60840540       2.29579388       0.83632633      -2.81855377      -1.57736038
O        7.14883161       2.62677600       3.22736446       1.49358219       1.57420175       0.47347717
O        9.87624212       4.27736092       2.79803885      -3.26810025      -0.08624974      -1.97873673
O        0.99033411      10.52369055       1.58741175      -0.99914638      -1.32697322      -0.83059120
O       11.03005657       1.64860736       1.56359595      -1.37597076      -1.91706003       0.83136869
O        6.14458482       0.44453419       0.13379651       4.77739150      -2.72847673      -2.18351215
O        1.86939873       0.31967979       4.91540339      -2.61159721       0.54542792      -1.00603331
O        9.47641184      10.53439829       0.21722178       0.98387600      -0.10152096       2.72384583
O        5.22729379       4.60968137       5.83202187      -5.00290942      -3.23517719       1.03035284
O        7.90610702       2.95882609       9.20371564       1.55466089      -2.65034160       0.01219523
O        7.57336283       8.45034781       0.11892838      -1.03566316       3.15320387      -2.98162093
O        2.99661921       5.57071308       2.30749241      -2.31450110       1.40680433       0.63665596
O        7.53194671       4.22951961       5.15209810      -1.00620724      -2.04356292       3.44843152
O        2.67227220       3.38182160       7.22877583       0.86599077       3.15967782      -3.50035306
O        6.45467527       9.75083324       7.92891205      -0.98113049      -0.25687941       0.36802211
O        7.72854284       5.74964180       3.51779483       1.07421964       1.44681095      -3.52538705
O        8.83645035       6.11109071       0.70790795      -0.12547309      -1.49333117       1.15863368
O        8.47805841       2.61064940       0.83063950      -1.39305173       4.03088224       1.86711737
O        2.83037246       8.25270424      11.09790085      -1.79902789      -2.33235665      -5.16523532
O        2.33692999       8.53956781       3.34432572       0.11076419      -2.16279102       1.69430043
O        5.45145581       4.56503866       3.51407941      -0.83737109       1.25261118      -2.81145140
O       10.04016731       4.32627809       7.70318367      -2.02866130       0.90761544       0.36070355
O        6.04338684       5.01549597       0.35101763      -0.03746643       0.97063468       5.22612404
O       10.03804158       4.26960363      10.22050601       0.99131832       1.44767028      -0.74589858
O        4.30589458       0.51145321       9.14179561       0.00874700       1.05350653       0.35670402
O        4.01283054      10.67385135       0.25126016      -0.60160242      -3.82370236       1.82094563
O        1.84810686       1.68408881      10.27469419       2.30814880      -0.84613207      -0.22990516
O       10.41026743       4.53250000       5.13685476       1.35464602       3.82195008       1.87918787
O        8.93164224       1.70259628       6.47634868       0.50931902       0.64250304      -0.85867529
O        3.64873818       9.56970325       5.81044188       1.18943595      -2.51378016       0.56059871
O        4.57377606       0.47487280       6.70381458       1.57988506      -0.08404194      -0.44323579
O       10.75202283       7.05081200       4.03983605       3.01342586      -0.42608018       1.91604089
O        0.08919656       6.42044507       1.29552132       1.16555305      -0.40368813       1.50794825
O       11.05678162       2.26632731       4.63907152      -0.50793643      -0.06840316      -3.54595173
O        6.59133716       5.02681907       9.36378968      -1.22491490       1.14487863      -1.78499320
O        1.45591792       8.29359610       6.82390313      -0.98294850      -0.82933533      -4.62819482
O        0.83884709      10.11623249       9.10838136       0.91102337       1.48526492       1.05980040
O        9.40890646       7.23376005       6.22470354       2.55787585      -0.58310538      -0.77742810
O        0.82026598       3.75659161       1.67306817       4.43431501       2.10751564       1.31097429
O        5.51200275       1.55468549       1.82229606      -0.38553270       4.29706587       1.79848765
O        3.82304068       2.31001612       4.95285151       1.94336621       1.46230282      -0.18876176
O        6.49818325       0.75108760       4.64284015      -1.14552593      -0.91033505       1.26242849
O        4.98054834       8.07926846       1.42378290      -0.91722291      -1.31762312       0.61560022
O        2.12729333       3.79754378       3.70737099      -0.34984533       0.13136367       1.72260673
O        7.14159237       8.33922281       5.19632128      -2.54305314       0.69336488       0.58904610
O        9.07175807      11.08493985       9.08851490      -2.00845432      -0.38217744       1.30821449
O        5.46156886       7.48064223       9.82441759       1.04004674       0.00395627       1.78538351
O        3.14216000       1.56630127       2.07841704      -1.15947501       0.51231264      -0.93138507
O        6.32936858       2.31561846       6.97222833      -0.27564649       2.22867367      -0.64570046
O        4.45232475      10.74052568       3.18955879      -0.42057588      -1.84640971       0.26549346
O        9.00010230       8.69395131       2.49069759       1.55176985       0.77954579       0.81064658
O        8.53212286       6.83323656       9.08487079       1.82186698       1.08505585       0.52435720
O        4.61388796       7.30426798       5.20840234       0.46053820      -1.22012838      -0.21280157
O        1.74437528       5.93624251       5.23881327       3.78054710       0.21785631      -1.62419199
O        3.92371940       7.78476068       8.12920962      -0.26703953       0.72050772      -2.21264341
O        8.94488247       9.39697890       7.15982615       0.04164879       0.73497474       1.89764219
O        0.51471301       1.72158780       7.28585704      -2.30986543      -0.76063817       1.06595221
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.32764404 stress="0.02004850388714398 0.007839056703828793 0.0025996357242563505 0.007839056703828793 0.023845602160218464 0.013166995939228225 0.0025996357242563505 0.013166995939228225 0.007479138382394252" free_energy=-2689.32764404 pbc="T T T" config_type=quench 
Hf       9.15693909       9.12103967       5.73448155       0.97067744       3.82592542       1.41836054
Hf       5.76322347       0.06468066       2.41932583      -0.57502476       0.73606090      -2.38763619
Hf       7.81512284       0.63488797      11.01696518      -0.14513344       1.04288494      -2.02649459
Hf       5.25759087       9.06728457      10.43667959       0.81307672       0.51137330       0.29058075
Hf       3.91315238       1.23239224       0.09747268       0.25028120       2.97692981       0.77388969
Hf       9.97770735       2.41956020       8.55485824       0.49886989      -0.97984689       0.56584044
Hf      10.03645311      10.68052878       2.44159370      -0.57102118       3.05519631       0.28169364
Hf       1.59090036       8.65962125       8.77350255       0.42552477       1.32052536      -3.59268929
Hf       7.35167077       4.39795263       2.12555369       2.75134406      -0.89722076      -3.88366354
Hf      10.38384951       3.04629301       0.98953716      -0.98576233       1.78759134      -0.88716390
Hf       2.70133124       9.02010116       1.64519306       0.04513111       5.28060481      -0.19857642
Hf      10.98956758       0.99266000       5.36361990      -2.47245016      -0.50953552       1.67838824
Hf       1.18580496       5.63845660       2.90797313      -3.81898313      -3.94371431       0.91402409
Hf       0.14049793       6.40003491       6.02500477       0.33908565       0.47280153       1.25640972
Hf       1.41824065       2.17534534       2.89829648       4.44628868      -3.19785520       2.24479745
Hf       9.52593992       7.28471542       2.57656126       0.24236056      -4.68188217      -1.96579540
Hf       9.25120573       3.48745577       4.86917321      -0.03744603       0.69639605      -1.14133749
Hf       7.33563225       6.52487120      10.82676701      -3.07434388       5.08667120      -6.16493802
Hf       3.50706309       0.24297271       4.77527089      -1.48782191      -1.23089813       4.33471730
Hf       6.66241345       6.03825156       4.96701332      -4.10036984      -3.06003174       0.89877897
Hf       4.40613745       6.57881790       1.89562028       3.03818112      -4.66803058      -0.62518586
Hf       4.47999592       5.27978421       9.61762698      -0.78454517      -2.32699114       3.00752546
Hf       3.05714926       3.76235745       5.48494803       0.18402498       5.89761899      -4.03823038
Hf       0.83703947      10.94324788      10.80469685      -3.16789258       4.52155381       1.66758994
Hf       2.59968730       8.01854813       4.61426816       1.72830408       0.91790289       6.22524564
Hf      10.54507138       5.74877609       9.17748621       0.53006947       4.24340893       7.61315336
Hf       5.75275709       2.79673928       4.98820745       1.61676474       2.35520142      -2.99638682
Hf       9.02522077       9.42719833       9.36106404      -5.16919432      -3.34816360      -2.76549732
Hf       7.31630550       4.04416060       7.88966998      -1.93816920      -3.35567429       0.66846009
Hf       5.09896378       8.12509533       6.82909406       2.17595617       4.87126891      -4.85098423
Hf       7.02223780       0.34103342       6.51410758      -0.82986543       3.25455055       4.87545486
Hf       3.66749057       1.87517901       8.35461721       2.64931755       1.69335931      -3.53185338
O       10.78781040       8.59902578       9.40841951       6.24233496      -0.57082760       0.05345245
O       10.45439354      10.10813987       4.51712560       0.22021400       1.59868213      -1.29532862
O        0.05814985       1.67262198       9.98067691      -1.07027106       0.34705432      -0.04233893
O        6.78526841       7.07428692       6.44467784      -0.41718584       1.71453771       2.73749855
O        0.72678741       6.05534772       7.95362366       2.26338854       1.45559920      -2.65028463
O        3.35313555       4.74214743       0.29977524       2.58090834       3.06017910      -1.62419828
O        5.27634869       3.40918444       8.30597906      -0.79090321       1.87780961       0.64127065
O        8.14998043       0.78134657       1.96603124       0.13604924      -3.64959964       1.03329927
O        7.47016163       3.21828372       3.61034149      -0.02926107      -2.61092323       4.45401681
O        9.42085868       4.30777518       2.58330967       0.74211416      -1.66983492       0.32376342
O        0.52773120       9.96586176       1.55869160       2.90577756      -2.08870714      -2.69282694
O       10.94592643       1.02531962       1.16692551      -2.18761721       3.32821875       2.26183772
O        6.71121288      10.17157107       0.37841700      -2.10182554       0.63905527       3.11184012
O        1.68083512       1.32423370       4.94214521       0.87213636      -1.72493851      -2.63167592
O        9.59935110      10.73048582      10.56717565       1.61764559       1.73557396       2.92041275
O        5.01558949       4.79153078       5.70957300       0.63829239      -2.41202347      -0.35577209
O        7.97635693       1.94233218       8.46539299       2.65361514       2.50107031       1.35483182
O        6.98467927       8.41618114       9.55874048      -1.87004949      -0.27818746       1.49613108
O        2.51308986       7.01024604       2.62143490       1.84477832       1.71923986      -1.01496979
O        7.98813732       4.63758135       6.09176707       0.03999398       1.46150549      -0.88566702
O        2.66879459       3.11774696       7.01837920      -2.01671570      -0.37431707       7.91086121
O        5.70433764      10.17753751       6.77690477       0.32906187      -2.80775644       2.24927806
O        7.91629306       6.60597436       3.72269385       2.92689619       1.82698040      -2.30813606
O        8.25230938       6.13993871       1.18578086       3.35684604      -0.52087793       5.07705365
O        8.09504695       2.79432831       0.63522175       1.99758522       1.24576495      -0.77950182
O        3.09594515       9.17494062      10.37690872      -3.25462940      -2.50270764      -0.72115487
O        1.92873230       9.35329831       3.35862715       0.01081576      -1.13858828       0.73930305
O        5.78633517       4.64955734       3.08900381      -3.08284857       2.58998985       3.11486739
O        9.58562692       4.37223269       8.61730721      -5.52394527      -4.83081441      -2.85218414
O        5.75143364       5.73340302       1.02416700       2.55906101      -0.60728533      -1.59741724
O        0.41149403       4.66326131      10.45110886      -2.49727907      -0.82678063       0.26074317
O        5.10674040       1.14894276       9.62272871      -1.11961000      -1.83108534      -0.26418053
O        3.93276048      10.55398329       0.78691326       2.47397337      -1.85332877       0.65668363
O        2.90298646       2.49856417       9.90201270      -0.92002245      -0.59396117       1.36488923
O       10.85649350       4.55346187       5.55160870      -2.54451005       1.03999717      -0.39174220
O        9.11633347       1.74958087       5.64242738      -1.29435841      -0.58512387      -2.72714010
O        3.72964619       9.44020930       5.71911225      -2.92995543       0.28607701      -1.84375444
O        3.51159802       1.23420808       6.29093402       3.25431004       0.50410282       5.07174905
O       10.98223360       6.94139733       3.95360205      -0.00267646       0.50036836      -0.30469735
O       11.02430095       5.99418243       1.54904794      -0.31677088       2.79762492       1.39517651
O       10.77000703       2.01959852       3.61819697      -2.85777089      -1.40850052       0.75033912
O        6.52308835       5.27535525       9.63534104       0.52343811      -3.15059918      -2.49154601
O        1.05820860       8.34331211       6.51747956       0.68211937       0.22875918       0.25318760
O        1.48863118      10.74185135       8.99358404       0.66777382      -2.38499532      -0.87372016
O        9.30174647       7.48660001       6.45560174       2.41004700      -4.14615137       0.25801761
O        1.04749585       3.68339635       2.03784507      -2.09707471       3.33275009      -3.95253443
O        5.35003645       1.67172962       1.37862359       1.06788076      -1.56435087       1.98859704
O        3.93962851       2.84209364       4.01209179       1.41608910      -2.92882079      -0.36282646
O        5.54638067       0.69467594       4.86409936       1.74125437       1.74143499      -2.34665173
O        4.96487382       8.32745065       1.27937528      -1.88799937      -0.45828131       1.03884000
O        1.54818378       3.70918049       4.33508514      -0.36326029       1.24660543      -2.84233867
O        7.95522524      10.66411639       5.25263064       1.18552520      -3.63002813      -4.08353853
O        7.51272526      10.75615933       9.26473442       0.05319860       1.21764551       0.12880547
O        4.90309129       7.05549666      10.08304972      -0.64576363       0.91854292       0.25634762
O        2.23031526       1.03058763       1.21408382      -0.95943490       0.76920953       0.04592733
O        7.02273941       2.59417736       6.52200416      -3.60315750      -1.43472563      -1.95933142
O        3.93363285      10.46930610       3.21444812       4.52331896      -1.53046568      -5.87283784
O        9.33259247       9.07492823       1.82619820      -1.52426159      -2.62175315       0.88550017
O        8.92140111       7.15399244       9.86612839       1.59710306      -1.85614583      -0.22057266
O        4.77904952       7.48190736       4.82934722      -0.37844105      -1.42371324      -1.44988730
O        2.09115066       6.12983476       5.34214365      -0.08473180       0.34822936      -1.89751178
O        3.65539018       7.82324612       7.82362688      -3.72936245      -1.24969849       3.47633034
O        9.31089607      10.06599577       7.46829981       0.14715334      -0.10333044      -1.45252945
O       10.76070648       2.34143437       6.85113101       2.87375866      -1.01136083       1.81946818
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.34337636 stress="0.05633776838219609 -0.005912414715719711 0.005399924001936854 -0.005912414715719711 0.056459556833897855 0.010691686532940826 0.005399924001936854 0.010691686532940826 0.03925431619929428" free_energy=-2697.34337636 pbc="T T T" config_type=quench 
Hf      10.21765918      10.47948413       7.45363061      -2.30425217       2.69747013      -2.11025372
Hf       5.83139041       9.05002335       3.89778753      -1.29559032      -0.94098811      -0.88490064
Hf       8.20026614       9.91662325       1.63744499      -4.47398841       1.52432417      -0.77735957
Hf       5.72462718       9.75880646      10.14751657       3.46791250      -0.83328870      -1.06641717
Hf       3.41551732       3.93243503      10.99026057      -1.39959775       2.71788445      -1.81739462
Hf       1.18891003       3.16481142       8.05523118      -2.33145558       1.76424200       2.92425918
Hf       0.06044475      10.91498268       2.60164942       0.86595115       1.12384971      -0.35013522
Hf       2.64803588       9.18221140       7.64886109       2.17587588       6.57131796      -2.68800303
Hf       5.58958253       1.55737015       1.68631917       1.24772340       2.57563729       1.08020195
Hf      10.08049780       1.43121530      10.73007707      -2.84162826       1.19046017       3.57586138
Hf       3.40691986       8.97474935       1.30575178      -2.29643265       3.66024741      -0.32722309
Hf      10.61125988       2.29276989       4.65228132       0.37544876       0.68413269       1.90672038
Hf      10.65913162       6.14026460       2.87116002       2.51101935      -2.29288366       2.90708610
Hf      10.29100217       7.42649237       6.26378345      -1.80367457      -2.91297095      -1.73615384
Hf       2.29238069       2.13640306       2.20622489      -1.66659301       0.27962764      -0.21725088
Hf       7.19720485       6.37397420       1.14722978       0.14497367       0.88453199       2.39255986
Hf       7.80418106       3.89038578       3.69828192      -0.17787447      -1.07087698       0.15444615
Hf       6.85269837       5.38527842       9.46307675      -5.99524607      -6.09342737      -0.20188035
Hf       4.51872051       0.82537938       5.18153179       1.48721131       3.09620945       0.41984532
Hf       5.07414454       5.91301996       5.31587412       1.99732367       0.33098869      -1.11353137
Hf       3.11294635       5.93282454       2.47951389      -0.04703588      -3.31142506      -1.98060866
Hf       1.96547132       6.38694941       9.20289581      -0.35153476      -3.49958354       3.13825134
Hf       2.00224967       4.83442807       5.73177590      -2.90114300      -1.37347906      -6.98022260
Hf       3.49884851       0.63144724       9.81627365      -6.75643730      -1.83204493      -1.01337234
Hf       2.27327942       8.43231529       4.68485307       2.85602036      -2.29908895      -1.16407066
Hf      10.32662734       5.13488275      10.26474519      -0.73376871       0.86539299       0.85815520
Hf       7.66497847      11.09389219       5.10851514       1.87763071       3.98656913       1.09809474
Hf       9.91074400       8.59440599      10.32938042      -2.30691758       1.41834451       0.85947465
Hf       7.88160568       4.61277033       6.69906618       1.20460457      -1.76537095       5.26429830
Hf       7.52055186       8.11797405       7.54936676      -0.14940754       3.20652978      -2.16941881
Hf       6.61756392       0.94479137       8.04060619       5.69212093      -0.60769176       0.28835714
Hf       4.51849247       3.34145268       7.82104341       1.87763963      -0.80068074      -2.59353895
O        0.29917144       7.32583531      10.24300958       0.91756854      -1.58379748      -2.22784819
O       10.97823693       0.89122343       5.91040616      -1.93033174      -2.35611118       2.93587616
O        2.81411324       1.98727391       0.25204667      -1.70174359      -2.36952721       1.05078081
O        5.99650077       5.20305936       7.11199717      -4.38593308       0.32698395       1.67556351
O        2.68000572       8.10250590       8.97996382      -0.55213023      -3.96186133       5.40450394
O        3.19279826       5.88259170       0.02524832      -1.38377801       2.66539634       0.67376217
O        4.76011797       4.67263728       9.14802241      -1.45171121      -1.65402914       0.56129796
O        5.98824142      10.09985054       5.77194100      -0.63979563       0.95436987      -3.91887003
O        6.89764498      10.67838939       3.23983639      -0.29280717      -0.70269643      -0.34893054
O        6.20044055       3.07177381       3.13282313       0.75932665      -0.70544557      -4.07845511
O        4.89140865       8.37702604       0.09188500      -0.53979629       0.38472641       0.70050871
O        0.18145788       1.42528751       1.27381670       0.28027627      -2.01511332      -0.06488043
O        8.01847560       9.39062414      10.79945905      -0.88431342       0.15605292       0.94834222
O        4.01330305       1.88977901       3.21497628      -0.43509959      -1.88127246      -1.35512766
O       10.14394210       9.78946397       1.19103910      -0.21340278      -0.59773497      -0.19992531
O        3.55927149       3.00976047       6.05599106       2.27036187       1.49598518       0.21385273
O       10.79683426       4.95676909       8.26647441       2.07559776       0.63294103       0.02675503
O        6.66052309       7.03107673       8.84013622      -0.49242992       5.97018852      -0.02881927
O        1.56692184       7.18445556       2.73341794      -0.15509374       1.70343608       1.21806997
O        6.73006790       1.80309017       4.97051770      -0.50047208      -3.66756650       1.19894975
O        2.54140415       5.17000143       7.41410285       0.78281668       0.32719318       4.93344512
O        6.76125834       9.91256539       8.10663240       1.64761984      -0.97869410       2.21692514
O        8.34383882       5.72681845       2.66220957      -0.57569929      -2.16467538      -1.85758419
O        5.80778143       5.36949060      11.08828229       3.57998743       2.21344277       2.21811577
O        8.37272104       1.68140138       0.62350756       2.34094427      -1.62371458      -1.67136870
O        6.17524622      10.90177277       0.66507975      -0.36130616       1.07079936       0.91745302
O        1.76407635       9.85791137       2.38297812      -2.27501216       0.01153224       2.66807479
O        4.99405449       5.57776982       2.78770575       0.91162424       1.30488585       0.18783732
O        8.70715144       6.36686580       7.26513076       0.31676531       1.65312483      -0.36758738
O        4.87522341       2.86775638       0.36461007       4.63250398      -2.64234413       2.59107143
O       10.63704157       3.27510469      10.15666817       0.23066634      -4.11964160      -0.39204048
O        2.78704242       2.35836714       8.84193529       2.85043788       0.20073938      -0.78148941
O        2.34095309      10.33914382       0.10173347       4.41754862      -0.48996089      -0.75931311
O        1.76791295       4.37378173       9.75558343      -0.21682127       0.90809388      -0.50662225
O        6.95141230       5.00661739       5.23339075      -1.77064134       0.34659103      -8.03395993
O        6.97698985       2.87602738       7.70897007      -1.53167007       1.86899187       1.55114862
O        3.16802689      10.68483245       4.98482291      -1.14743301      -3.09504025       1.06379588
O        0.98121961       1.24964091       3.71601453       0.72014929       0.97729846      -2.19861689
O        9.52667611       6.70098831       4.56170566       1.88699353       2.13283945       1.04731168
O       10.91057938       5.74234713       1.08650412      -0.89056431      -1.24119388      -1.96280730
O        9.15897874       3.77578340       5.73818153       3.10525230      -2.39053207      -3.12260725
O        8.37930550       4.66199540      10.23053942       2.68725538      -0.19459004       0.52582649
O        0.39034156       8.94974884       6.71710447       2.00798021       1.42845308      -0.41929646
O        2.11411119      10.97895536       8.29215803      -0.63088039       0.59050626       0.88748389
O        8.74899187       9.25026083       6.19645300       1.10136978       0.00984226      -0.81745228
O        9.14792933       2.49875000       3.40750722       0.19319742       1.68361868      -0.28293748
O        5.36028424       0.84241767       9.62643825       1.29089914       0.19778145       1.06366881
O        4.43119883      10.02257087       2.55957329       0.75631008      -0.96135844      -0.12183881
O        8.44304503       0.91107245       6.95074853       0.28080541      -3.28621592       0.25956382
O        6.03215504       7.51207847       5.40754207       1.56510717       0.99239969       0.78452508
O        0.76971647       4.62304800       3.61516765      -2.34200797       0.24364368       1.10963489
O        3.02338879       7.65929382       6.42440741       0.11008884       1.76740398      -2.55032978
O        9.73414350      10.90872233       9.49666606       2.48094080       0.69132828      -0.82648789
O        7.14472143       8.28066554       2.33548181       0.12070498      -0.35925448      -0.47807318
O        2.27719933       4.05855445       1.78049018       2.61153530      -0.33153702      -0.31855874
O        5.09311763       1.07763309       7.14149540      -4.99377767       1.31274322      -2.62894691
O        4.14190363       7.85588441       3.96676542      -2.65567942       1.68590427      -0.90886869
O        9.23218599       0.12329114       3.82941910       3.15095513      -2.20544925      -1.89719069
O        8.71777755       7.03768062       0.00721958       0.20695698       0.01081044      -0.32344574
O        3.13009349       5.79240059       4.38823700       0.54502114      -2.26635990       3.44496401
O        0.96037182       6.53455929       5.50997487      -1.70989859       1.99909677       0.88903286
O        4.43162957       9.81204285       8.63707203      -2.04984175       0.48742721       1.13575696
O        9.55289266       8.73146519       8.31523196      -0.40713878      -2.23937993       1.88992850
O        1.22369771       2.91269343       6.17669562      -1.66723578       2.73456623      -0.21942314
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.81894127 stress="0.05966875585306256 0.00012900955320193874 0.01649965803195922 0.00012900955320193874 0.045263016273317976 0.009656077662820431 0.01649965803195922 0.009656077662820431 0.045122593246868084" free_energy=-2690.81894127 pbc="T T T" config_type=quench 
Hf      10.76983342      10.65222349       7.71728695       5.32320317       2.33872988      -3.24810441
Hf       5.74490950       9.04658773       3.73453000       0.46781244      -0.45203774       1.27919822
Hf       8.14248906      10.10457895       2.11239699       1.10196799       2.38304345       0.49300802
Hf       5.93421074       9.57831170      10.73216448      -0.33257687       3.16307899      -1.57905312
Hf       3.26328420       3.71328078      10.88373159      -1.10824965       8.26231778      -0.71293871
Hf       0.99788559       3.24489359       8.49915135       4.32952285       0.44546553      -2.67750661
Hf       0.41970662      10.46150960       2.27203229      -0.16871643       1.91917772      -1.46759803
Hf       3.17104177       9.51413187       7.69981047      -6.87921397       0.79246632      -0.00222405
Hf       5.48045965       1.66028701       1.42553798      -0.01839675       1.04646155      -0.44406176
Hf      10.28108504       0.99763545      10.24309344       2.17044317       1.07921338       1.57209265
Hf       3.29497803       8.78420096       1.27970850       0.18415591      -4.74750013       2.89236386
Hf      10.56363305       2.66983124       4.87262317       0.81425818      -2.36067548      -0.51754292
Hf      10.81226143       5.27112922       2.65674662       1.60110806       2.86275671       2.13126814
Hf      10.08920033       7.13656916       6.29003121      -2.94334351      -1.37875400       1.05911448
Hf       1.82250755       2.36561105       1.80786257      -0.14540510      -0.50380639       0.51060858
Hf       7.49521012       6.75785326       1.50013732      -1.36650205       0.96048775      -1.91501312
Hf       7.59259961       3.86098863       3.20219667       0.11419302      -1.02705371       2.88422986
Hf       6.25498628       5.39892874       9.39571043      -1.39649922      -1.45943397      -2.68944513
Hf       4.09616351       1.47319213       4.84077972       0.10420589      -1.72667392      -1.02668010
Hf       5.34431692       6.41295103       5.28890626       1.11712698      -3.95527519       2.24739051
Hf       3.55608300       5.76460756       2.93981257      -0.11497256      -0.87426074      -1.99479136
Hf       1.62009736       6.10981703       9.70785975       4.76208599       0.52501928       0.10111695
Hf       1.35315545       5.11911281       5.73056319       2.15069744      -1.26045816      -1.69428402
Hf       3.71557535       0.96879500       9.73836520      -0.31089105      -3.40693755      -1.51957592
Hf       2.33836684       8.87936530       4.81897858       0.83131508       0.09008664       2.79821129
Hf       9.94495565       4.90456025      10.45419172      -2.48619358       3.60554580      -1.39070470
Hf       8.27587170       0.43037215       5.24965852      -2.91274120       2.54398757      -2.11889879
Hf       9.77356363       8.41197000      10.42434960       4.37662416      -2.87719368      -1.47235234
Hf       7.64646901       4.05328021       6.93078177       2.32349542       2.45906678      -2.89267597
Hf       7.36574316       8.79260937       7.05889518      -0.53259466      -3.29289335       3.80982213
Hf       6.84468006       0.78690515       8.21449216       1.27786140       0.07835010       1.08860031
Hf       4.28696059       3.44310352       7.12162672      -1.43924317      -0.39274381       1.29083992
O        0.24326361       6.86921906      10.68058510      -2.16180691       0.12909332       0.29394478
O        9.99894323       0.79594568       5.52137449       6.24084956      -2.87160580       0.22399527
O        2.69705812       1.79279828      10.99847227      -1.35119234      -2.52159378       4.36918626
O        5.67529560       4.72031297       6.51838293      -1.67205255      -0.05135022       1.82764480
O        2.13265753       7.61483816       8.77962705       0.42694102       1.68041471      -0.86374474
O        2.90904044       5.82696456       0.23063973      -0.73159595       1.27149508      -1.45307613
O        3.93531595       4.86307070       9.29666117       4.00524178      -1.19285966       1.15130126
O        7.07459348      10.63955395       6.55794567      -1.52840697       0.98645938       0.15367796
O        6.94585805      11.04680541       3.35643944       1.50891012      -2.76721870       3.62458580
O        6.71815489       3.13531841       1.53589746      -0.24153510      -0.26131940       2.69190551
O        5.11635329       7.93212131       0.11081899      -0.36914740       0.76401046       1.75864287
O        0.35257411       0.98969688       0.88768850      -0.51261560      -1.28781095      -0.20428613
O        8.17762406       8.60753626       0.39436444      -4.11622791       3.96206748       1.79101798
O        3.67756186       1.78083307       2.64015629       2.01009824      -0.34881946      -0.85993538
O        0.11126572       9.13024337       0.84427227      -2.00004467       1.46548368       0.01130802
O        2.81523586       2.70630436       5.64084814       2.02900317       0.64037462      -0.23645620
O       11.07823288       4.90131022       8.91451520       0.57647252       0.90875965      -0.25230950
O        6.21935633       6.70124234       7.85103248       1.00730595       1.14731303       2.31147345
O        1.92047762       6.60628581       2.71547950      -2.68050747      -0.28902484       0.42451483
O        6.16171608       1.91082663       4.50953481       0.20913679       1.28777491      -1.58355265
O        2.58600121       4.40715533       7.68215816      -3.57914309       1.72451736      -3.64526149
O        6.92267848       9.88100519       9.04579055       1.23982756      -1.03889699      -2.47706904
O        8.49451901       5.92883555       2.85905685       1.23236012      -3.31831313      -1.16517362
O        6.75186860       5.36579206       0.17673435       0.75596096       2.11598227       0.55305469
O        8.74713671       1.64021873      10.94589955      -0.06588483      -0.08330955      -0.47519589
O        6.54212309      11.09772246       1.20476794       0.49667462      -2.98909499      -2.16774368
O        1.99541951       9.29980923       2.82305124      -1.82743630       1.11934355       0.95429329
O        5.60838268       6.68310219       2.89124329       0.45679018       0.39010616       0.25688426
O        8.63388888       5.70976238       6.28335133       2.37062784       2.69524565       2.01768596
O        4.79532173       2.70673088      10.88863240       3.89501691      -2.47396959       0.83118541
O       11.08641614       1.74794919       8.45463604      -3.09801152      -3.33577521       0.90217299
O        2.83150719       1.97675576       8.32341678       1.89452650       1.27687750       0.90401432
O        3.47389509      10.22339482       0.40408485       0.50644951       4.58726448      -2.09622008
O        1.33628055       3.31496656      10.41105162      -1.54476147       2.21492451      -0.29075754
O        7.05570870       4.88123917       4.88235724      -0.15524775      -1.16428747      -4.21095038
O        6.42133289       3.32273173       8.29956799      -1.61985914      -2.23806763       1.22221944
O        3.58942783      10.56267449       5.46245023      -0.29991300      -0.19355936      -1.20284525
O        1.16798327       1.47449936       3.29622983      -1.77715374      -1.70919108       1.65376254
O       10.40776594       5.91358521       4.71575150       1.86082645      -0.86717453      -1.26411464
O       10.73568353       4.26877713       1.01753378      -0.84791469      -0.24158869       0.47166982
O        8.95791032       2.55348244       5.87766125      -4.76952690       3.82167291       1.20215065
O        8.46392193       4.76962056       8.71077278      -1.24592597      -0.24684378       2.42375422
O        1.13516626       9.67172852       6.32307380      -0.89149799      -0.17655490       0.05890571
O        1.46698532      10.95237838       8.65028205      -1.22079958      -2.15272206      -1.25548624
O        9.03750299       9.06914817       6.19402548       1.98666782      -0.78866719      -0.37990703
O        9.26893313       2.63681364       3.36478342      -1.18625234       2.64768105      -0.65825350
O        5.70186125       0.47030444      10.13837430      -0.41715648       2.19860362      -1.81954904
O        4.36479852       9.79145974       2.78026669       0.74094753      -0.86501462      -1.83999663
O        8.87425513       1.01510948       7.80991158      -4.05739160      -2.05043819       1.25391464
O        6.50632786       7.96015881       5.56418038      -0.46934251       2.58583195      -2.12555271
O        0.90804368       4.15582208       3.63137411      -1.14887933      -0.62146467       2.03185016
O        3.66336517       8.22933563       6.54994169       1.74958257      -2.79714996      -2.57149175
O       10.05902088      10.28094498       9.42808859      -1.39569800      -1.36898905       1.95408840
O        7.61574030       8.55244205       3.07630784      -1.09161183      -0.99081912      -1.58698714
O        2.66500797       4.20985787       1.82231228       1.33321625      -2.49317950       0.29872239
O        5.04586180       1.47309039       6.54056428       0.93126522       0.87408401       4.16383161
O        3.72300119       7.59136191       4.11186203       2.20756627      -0.11430861       0.68456678
O        9.86155448      10.57487940       3.30561313      -1.54038181      -0.92129782      -2.02488790
O        9.18701302       6.73342455       0.22740893      -0.97138807      -4.71365736       0.72752847
O        4.13745612       4.96122015       4.74314877      -3.38306092       0.56965971      -2.00400216
O        1.18744652       7.09378416       5.68410353      -0.39803175      -0.73554081       1.07417622
O        3.98122235       9.93574851       9.28649513       3.38585579       0.89065534       0.81614497
O        9.49673781       7.44941380       8.47147717       0.64079895       2.28769357      -0.33410897
O        0.26455548       3.66491110       6.46675734      -0.22605411       1.19853132      -0.83527410
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.31597116 stress="0.027739578678790316 0.005637945275652346 -0.01403373392052932 0.005637945275652346 0.049438456286079895 0.007522108863367581 -0.01403373392052932 0.007522108863367581 0.04184050874274248" free_energy=-2712.31597116 pbc="T T T" config_type=quench 
Hf      10.31084796       0.80959244       8.53059637      -1.01984733      -0.96883489       0.79685221
Hf       5.34181465       6.43326556       3.05645216       2.09594751       0.29683753      -1.04384027
Hf       7.75845471       9.26353682       3.10380708      -1.13725766       1.44549441      -3.67273346
Hf       5.80287974       7.92132093      10.81635783       2.95832094      -4.01798049      -0.17388412
Hf       4.11436186       4.67181644      10.75866249       4.68783916       0.09177676       0.16055403
Hf       1.90794970       3.97001722       8.58541167      -1.06789585      -0.60298804      -0.29620875
Hf       2.31550650       1.72678306       0.26569021      -0.58729177      -2.07030287      -0.22516116
Hf       2.61062452       9.11395916       7.47726625      -3.16669200       0.37859282       0.79019659
Hf       8.36326154       0.18460204       0.36969881       2.35892102      -1.04353524      -3.32498315
Hf       1.10942500       4.04437442       1.67501163      -0.79783574       3.03617079       2.88291241
Hf       4.15240367      10.15122455       1.07095000      -2.21733780      -1.61376673      -1.39945907
Hf       1.97410032       3.12903907       4.73481978      -0.87308289      -4.83040437       1.84333202
Hf       8.93683427       6.85539169       0.70719519       0.13360800       1.79685108      -2.14393542
Hf       8.24317199       8.80374841       8.57082900       1.80960037      -0.83387901      -2.49256404
Hf       5.17658067       0.46207842       3.51833087      -2.76286006       3.96535357       0.31828370
Hf       6.42461579       3.57858835       1.84465357      -0.81812083      -0.60743729      -2.67823796
Hf       9.56835926       1.33051882       3.50484050      -0.13803131       2.42720327      -0.57070057
Hf       5.73530771       6.03888146       7.54422159      -0.40466268      -1.30901445       1.14226167
Hf       1.86587291      10.92833754       4.09906654       1.19707745       3.33777988       1.96112896
Hf       3.21709179       6.38364618       5.63818825       0.68814404       2.03518228       1.72220757
Hf       2.18167422       7.66982096       2.50383052      -3.66275686      -2.29972944      -2.28767836
Hf       1.29413500       6.73497648      10.37866946      -1.33918004       0.32460775      -1.09576718
Hf      10.74328876       5.81298325       4.76701277      -2.40430546       0.97858280      -1.32741258
Hf       5.24218158      10.80171807       9.19347518       0.31644526       1.72394156      -4.97727574
Hf      10.29889297       9.52925336       5.59336604       0.43964308      -2.47333114       4.27786416
Hf       9.59339443       3.27473115       0.37437058       2.47012748       1.91686461      -4.50784159
Hf       7.55905540       0.29842758       5.98683767       1.56610535       3.05212396       2.46486497
Hf       0.51029816       9.67593378      10.73682181      -1.75544528      -0.28310037      -1.32029458
Hf       7.40992048       4.12499830       5.25976825      -0.57860730      -3.52170908      -0.25704890
Hf       5.75834266       8.98602235       5.82847061       2.06089953      -0.18060287       0.76515691
Hf       6.87273677       2.44224948       9.18345632       0.60044853       2.54203333      -0.78037325
Hf       3.93191798       1.29613345       6.45123209       3.88424034      -2.50053010       0.20673432
O        0.71750052      10.62042436       8.98841866      -0.06167585       1.19398935       0.70151830
O        0.31607855       1.17631092       3.82545987       2.80707624      -0.87800144       1.01483119
O        5.70849836       3.38747738      10.63606768      -0.47687387      -0.53500407       0.79117451
O        1.33610283      11.01480968       0.76936137       1.38431950       2.48244339      -1.07319234
O        4.17462878       8.00298346       6.94156649       2.85017424       0.69364557      -0.21174681
O        4.57851403       7.93144109       1.26758601      -0.36043818       0.82808694       2.64542404
O        7.14223604       0.71362371      10.02327430      -1.10255346      -0.88119772       2.07146335
O        3.88495438      10.70930236       4.97366276       1.96382215      -2.85038003       2.96908811
O        6.40432447       4.48920351       3.63534012      -1.51433087      -0.40185355      -1.35567947
O        5.55600956       1.74532741       2.05194935       1.01444055       3.19488800       0.75827954
O        5.81783384      10.31970699       1.81834928       1.81108207       0.26121625       0.26199743
O        0.65544075       6.50889777       3.30197702       0.50694874       0.44000820      -0.27747316
O        5.11795365       5.26251555       1.18202889      -1.78393122      -2.55981897       2.54748400
O        2.49332604       2.33724200       2.09140802      -1.00319453       2.60500335      -2.79206961
O        8.25556528       2.51120916       1.39345273      -3.40193365      -1.23910676       2.47155570
O        3.14368760       1.49061985       4.25320412      -0.94833417       3.68034385       2.30077765
O        7.03294288       7.47515418       7.33313609      -1.50560437      -0.25665113       0.43393307
O        5.50416515       1.60879137       8.11618665      -1.79611662      -0.59590831       1.38966037
O        3.46476426       7.26624627       3.80331284       2.95172171      -0.18299435       0.79971527
O        9.21873772       8.97162840       4.10440875       1.14378106      -0.66036605      -1.98116546
O        1.90680275       7.91684010       6.14324805       0.15111606      -2.34624080      -0.66698553
O        9.90440690       1.59471808      10.39616682      -2.03825299      -2.44377394       2.06056364
O       10.62766582       5.19810346       0.91128149      -1.50658988      -0.04446491      -0.42888761
O        8.10750666       3.76160659      10.08280325       2.37534272      -0.12458595       1.20270705
O        0.79664000       3.15395916       0.09565040       2.86589349      -1.79679239      -3.68221934
O        6.42909917       8.05989595       3.69396525      -2.13111207      -0.97404926       1.30648036
O        9.49863573       0.18423439       5.13500216      -0.58226660       0.00590932       0.18686067
O        6.58499706      10.65843785       4.41373879       1.09076551      -2.58220210      -1.71511922
O        9.00726823       4.70570742       4.46039060       0.34971570       2.12079683       0.69702785
O        5.48079498       2.17441699       5.73140013       0.77031033      -0.87662638      -2.24962268
O        0.49459642       5.22374654       9.23934660       1.56435584      -0.30364998      -0.58455345
O        3.61469137      10.93277239       7.92819485      -0.69700307      -1.94959955      -0.35728844
O        4.13122288       0.49421799      10.44026094      -2.10395110      -0.51399248       5.55222507
O        2.87038083       5.82531689       9.82369905       0.01431150      -1.33578692      -0.14863560
O        5.37599076       6.26459728       5.18822655      -0.88535602      -0.12167213       1.67114408
O        5.92861495      10.63554785       6.90015547      -1.56605086      -1.62943825       0.31312503
O        1.23837102      10.35437838       5.91263797      -0.90838088      -0.33391633      -0.03801797
O        3.51720236      10.99288947       2.72198210      -0.51578731      -2.31810812      -4.66682767
O       10.74673138       2.77841375       2.08264362      -1.78778766       0.07073396       1.93818312
O        7.02084060       6.08008921       1.71867045       3.45623131       1.19935025       0.07987895
O        0.28325077       4.02845842       5.04674517       1.11690983      -1.84301537       0.89532494
O        6.74838965       4.32393143       7.24118789      -0.05556231       1.68800894      -0.49811527
O        9.69015812       9.78016775       7.60265102       1.81968442       0.69966734      -0.88040067
O       11.03915364       2.49742467       8.45390917       3.09217013       1.27891479      -1.41819885
O        6.63912670       9.37395483       9.38676543      -1.23539517       0.03698816       1.80287491
O        8.05261194       2.16753918       4.58568218      -0.44010170       0.77641082       0.46742636
O        9.42430097       9.91984440      10.30052564      -0.38782180       3.08123816       1.10988693
O        1.71428680       8.39243332       0.53196734       2.93574672      -1.15810846       1.08596060
O        8.21609417       1.12251017       7.65680954       1.40243429       0.85171052       1.01340938
O        8.51612644       7.50954410       9.92491592      -0.10005690      -2.75557792       1.18633611
O        2.73329320       4.73832238       4.71656634       1.85714863       2.21425671      -0.88867091
O        5.56089103       6.10695187       9.76628984      -0.47745128       0.72180258      -1.24510300
O        3.32345127       2.87187333       9.75398319      -3.50782158       2.36119688       1.05789483
O        8.81595466      11.01950678       2.28216489      -0.33166690       0.19295370       0.12953205
O        2.57034024       5.65809391       1.81762896      -1.34914577      -1.36649906      -2.51744341
O        4.30337676       8.67620525      10.12110753      -1.34211607       4.11223470      -1.43504214
O        1.62186754       9.40906785       3.13164053      -1.23185188      -2.79569163      -1.19494219
O        7.84186021       9.40810228       6.18054111      -0.90147501      -0.03209007      -0.61292627
O       10.55039604       7.96916979       0.57042501      -0.94142133      -0.93387682      -0.54304058
O        3.62134758       5.29885504       7.29939717      -0.13276819      -0.06351690       0.37426444
O       10.25565001       7.44062397       5.57468463       0.40280699       0.54722803       1.75440617
O        7.79126450       8.55579204       0.99195602      -0.37486039       0.73317154       2.24955202
O        1.53888479       8.16131841       9.05108311      -0.13149855       0.08165071       0.22292766
O        2.54169850       2.50271289       6.86942644      -2.61592688       3.33845929      -0.80847645
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.86990862 stress="0.05366728261024442 0.004171126680567277 -0.0012457899610364856 0.004171126680567277 0.04436791133208876 0.025539323498284815 -0.0012457899610364856 0.025539323498284815 0.06459640857717852" free_energy=-2688.86990862 pbc="T T T" config_type=quench 
Hf      10.42871137       8.45648475       3.92928908      -0.94114095      -1.36074707      -1.43427683
Hf       7.95750181       9.96412479       2.09643067      -2.16489499       0.42434266      -4.40152500
Hf       9.06426192       2.36320663       0.54826144      -1.70354831      -1.82706361      -0.49455350
Hf       8.00559681       9.84997580       9.83120509       1.48116831       0.68512444       2.12568808
Hf       5.18414347       1.87818245       1.01084480      -0.51366399      -0.44609142      -1.02073976
Hf       8.29588467       3.94584443       8.56474471       1.04005165      -4.24149468       1.88959401
Hf       1.34575682       8.96688176       1.44674743       2.27242344      -4.30563690      -1.72800775
Hf       3.12749614       9.32189239       9.37955685      -3.06970578       1.27628979      -1.49188515
Hf       7.00432302       3.97820436       2.88228151      -1.64080804      -2.00726357       3.12599108
Hf       1.00520013       3.84810706      10.86944816      -1.50270050      -1.77067737      -5.18280217
Hf       5.00080722       9.17844833       0.90735680       1.87185266       1.40079014       2.07392502
Hf       0.55545725       0.02845824       4.99533795       3.17290420       1.84778561       4.94610923
Hf       0.86291180       5.43017316       3.85203386       1.33840714       3.26011567      -0.64008405
Hf       8.60995289       6.47171923       6.62370409      -0.69413199       5.35633305      -2.73281129
Hf       1.23495450       1.52676418       2.63058272      -1.34778007      -1.88582942      -3.37941639
Hf       8.77334560       6.37512359       1.74505316       3.22307417       0.34835044       0.03306955
Hf       9.60610639       3.11575641       4.65664263       6.36804019       0.02119125      -0.40738744
Hf       6.63333009       7.01183839       9.76296007      -2.48808879      -2.30656950       1.66710634
Hf       4.55846586      11.04904599       3.65748825      -0.27725669       3.35970980       2.64184336
Hf       4.10699955       5.72698139       4.67105980      -3.98806502      -8.15751328       3.90942397
Hf       2.81377946       3.96041321       2.01196064       8.93971876       4.25459071      -0.53971254
Hf       3.53438194       6.69193268       0.09972448      -0.01551251      -3.46334563      -1.61729107
Hf       2.17597080       3.76403711       6.48672576       0.38594036      -2.87082158       1.64106442
Hf       0.20158691      11.01598229      11.00088124      -2.32666783       3.24949532      -1.65490567
Hf       2.93852634       8.66897123       5.93723140      -3.05871007       2.96922710      -3.13227040
Hf      10.76428261       7.18891363       9.49781123       1.21213018      -0.42545043       5.42432327
Hf       6.35928645       2.32294334       5.52135050      -7.92679346      -1.02020882       1.24906037
Hf       8.78247410      10.80803751       6.73194727       2.15409777      -3.08120486      -2.59370842
Hf       3.98810538       4.25376394       9.05437034       2.78136896       0.24701817       0.31962352
Hf       6.30970073       8.02303574       4.88792826       1.67565329       3.57338927       0.72270592
Hf       6.23065366       1.51600190       8.81678505      -3.05487060       1.27374715       4.83856506
Hf       2.58152083       1.37241456       8.47988836      -2.21008733       2.33512179      -2.50671355
O       10.34852545      10.24620251       9.52565446      -4.13201970       0.03796341      -2.97131788
O        1.20735697       9.00647172       3.54850332      -1.74306207      -1.05796846       0.90205829
O       10.25346130       3.44325602      10.26192813      -1.52401049       1.23967832       0.08045577
O        2.23138968       6.55371120       5.34113677       1.93107411       0.34057442      -1.02485154
O       10.01475049       7.57336539       7.79337912      -0.43507638      -2.12475237      -0.61762146
O        3.15642300       4.46004139      11.01619911      -1.22114866       1.85088251       0.97284739
O        5.70107651       3.17127358      10.41609692      -2.57558544      -2.22266641      -1.21587114
O        8.60811662      10.58140366       3.54535737       1.49993902       1.50741769       2.40274635
O        7.89155557       2.70268701       4.47707935      -2.56629137      -0.91337412      -1.15393190
O        8.03841692       5.56107164       4.01617020       1.23956999       0.09308515      -0.53519566
O       11.07536628       8.72922660      11.09582265      -1.89428319       0.12721547       2.33316203
O        0.68108938      10.72047673       1.94585445      -0.42130527       1.33027988      -0.72809748
O        7.21555681       8.53228180       0.15337417       0.37627225       1.59630207      -1.57099991
O        2.48129440       0.20029634       3.89324005      -1.25146800       1.90096298      -0.28082320
O        9.06040477       0.35934584       0.44413410      -1.31922924      -3.18069122       0.31228664
O        2.51911695       4.21722907       3.95237713       1.62735892      -0.08478590       3.72554158
O        6.99452508       2.21874647       1.36953530       5.99145125       3.36269730       0.87043026
O        7.68600943       8.24489619       8.60664256      -0.41731328       0.20019091       1.43405361
O        1.04191650       3.50962346       2.15358408      -5.00291145       1.09351449      -0.31750852
O        3.81038114       4.71201764       6.86098415      -0.75132763       0.88353894      -1.43762277
O        1.78526436       1.34347625       6.49957401       1.41603423       3.78906390       1.85524134
O        6.94753338      10.81146236       8.54956957       1.92549261      -0.47237002      -1.29126634
O        7.25176013       5.29643818       1.67315347      -0.95114845       0.34805095      -3.15226088
O        9.15756944       6.12732183      10.63459906      -0.10092453       1.88119370      -0.49077288
O        9.45889971       3.81830415       2.77855648      -0.52877943      -0.24335757      -1.01539707
O        3.27733494       8.39113231       7.60514796       0.96509299      -1.52866444       5.11258549
O        3.42524572       7.93363336       1.49912844       1.03399925       4.89633311       0.69907449
O        5.68479330       4.21541845       4.93789985      -0.49002635      -0.78545038      -1.78132886
O        7.05632838       5.16123559       8.72103013      -0.55284183       4.28087942       1.38187598
O        4.74662849       3.40132996       2.17927725       0.33385116       4.93514852      -0.14085433
O        1.00574973       5.74053907       9.83413889      -2.70116640      -1.67064601       0.68434724
O        6.24913824       0.11900313       0.30390919      -1.15780636      -2.79107267      -0.31842817
O        3.74900604      10.80950135       1.64083752       3.33495248      -1.91958607       0.99858668
O        1.22696229       1.69791840       9.98037767       0.85725369      -0.19574617      -0.39976832
O        8.77876123       4.64429999       6.80100725       1.72305077      -3.36074765       0.27384071
O        6.28961601       2.94875280       7.62316170       5.38288005       0.65581164      -3.07569743
O        4.77774206       9.66702654       5.67806522      -0.42933997      -3.53067986      -3.18898524
O        3.88672257       0.20940562       9.10802814       0.93043990      -3.46212383       0.75194840
O       10.80065532       6.97041738       5.00387897      -0.85889002      -1.69590424      -0.40362695
O       10.90757561       6.80901334       1.93832475      -1.07520578      -0.34854367       2.84644610
O       10.60306673       1.64757860       3.65869163       3.49746516      -0.38045225      -1.36656426
O        4.74107424       6.04751601       9.12874554       0.23314780       1.65317544       1.59136596
O        1.59139109      10.11351418       6.70021346       0.61734132      -2.08853529      -2.77551668
O        1.94240683      10.19350594      10.77557683       1.56531443       0.29056291       0.07236567
O        7.92541189       8.74665865       5.74166425       1.34667801       0.89590355       0.55968933
O       10.83597326       1.70794604       0.92309531       2.97992715       0.94352629       1.24831637
O        5.60554685       1.74702595       3.14504282      -0.92718363      -5.86813109       2.97063896
O        4.64661399       1.02810235       5.63031433       2.83148012       1.48624675      -2.20690945
O        7.48554936       0.57180766       5.96262112      -1.06165057       1.76851267      -0.02863765
O        5.53709645       6.75554514       0.45487894      -0.82855083       1.18947836      -0.81325292
O        0.53052771       3.95356118       5.52756864      -2.21099150       2.01895258      -2.14302199
O        5.17517092       6.80768001       3.85834552       2.10485531       3.47997666      -3.03480497
O        7.96010349       1.96277123       9.85477364       0.22869349       1.97283607      -2.63206800
O        1.92620337       7.76134985      10.58406377       3.23742856       0.72106080      -1.69453054
O        2.87762374       2.21911835       1.23116932      -1.63269622      -2.80729397       0.12952338
O        4.25376227       2.52414760       8.15523245      -2.26330086      -2.42221778       1.07500419
O        6.15090826       9.27930865       2.82157429      -2.20305812       1.36351221      -0.18852930
O        8.43853599       8.09064609       2.58184694       1.85365513       0.07722162       0.57910524
O        6.75893034       6.54330347       6.00938734      -0.78326845       0.13413729       1.60125461
O        2.36662882       6.15230035       2.42804880      -0.81330165      -2.95948371       0.46320474
O        2.10031715       3.83255660       8.71790495      -1.49390028      -1.60253463      -2.04301447
O        4.65594131       8.56537294      10.03811522       1.94067866      -0.11366180       1.88549596
O       10.21243804       9.89811623       5.17944915      -0.32776986      -0.02341745       2.24699042
O       10.43659506       1.35239438       5.86769925      -3.35094876      -1.20373321       2.32859273
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.17708078 stress="0.04386235751892954 0.005531833266656041 0.009869502091538696 0.005531833266656041 0.0048155923884019266 0.00239180894930707 0.009869502091538696 0.00239180894930707 0.028071595594462442" free_energy=-2698.17708078 pbc="T T T" config_type=quench 
Hf       9.78660826       8.40898578       4.03649261       3.49897476       7.43350343       1.94593651
Hf       8.12756972      10.68607681       2.28981977       4.66551331      -1.79782803       0.67563754
Hf       8.75778726       2.30478187       0.51936145       7.91243749      -1.11392746      -0.38301579
Hf       7.71843356       9.94740983      10.11288861      -0.46503855       1.20513008       3.71881183
Hf       5.42292070       1.72328823       1.22825574      -1.26929012       3.04805221      -0.30539330
Hf       8.59617495       3.52527543       8.17707669      -5.04726882      -1.42724141       2.94798184
Hf       1.47386879       8.83221865       1.40633464       4.44845727       0.55748479      -1.25149800
Hf       3.02824517       9.45910508       9.06118561       3.15980777      -3.09030859      -1.32344115
Hf       7.22218781       4.11315560       3.12832553      -0.15454024      -0.36359571      -0.30900366
Hf       0.30254020       3.71150082      10.21095110       2.73865097      -1.58871980       2.41271648
Hf       5.43977727       9.57546121       1.04792471      -3.60726941      -2.23581527      -0.56710913
Hf       1.00509950      10.91647751       5.43003198      -4.28853633       1.50271604      -0.21983616
Hf       0.55067063       6.07196304       3.90869687       2.45206888      -2.60462108       0.46714724
Hf       8.83943468       6.35950882       6.50510849      -3.32297653       1.72064059       1.68136658
Hf       1.02400817       1.45400767       2.17698102       1.04092030       2.43438369      -3.58413125
Hf       9.22771260       6.39937969       1.27807916       3.27167617       0.38160764       2.77583049
Hf       9.72860247       2.94111969       4.50254715      -0.34761650       1.90769170      -0.88590129
Hf       7.17716556       6.66604913       9.92484539      -4.14260420      -3.54988479       1.68530636
Hf       4.24141452      10.74844914       3.92557633       0.36229609      -3.79227415      -3.42405973
Hf       4.08638734       5.35508076       4.80950687      -1.74608773       1.83430387       3.38971197
Hf       3.29448431       4.26157532       1.90139801      -0.45945614      -2.93541807      -0.96160435
Hf       4.10973897       6.75493190      10.97772200      -3.27992238       3.92962286       1.70499607
Hf       1.95547423       3.69710343       6.21106355       0.94107670       4.59829582      -0.72423576
Hf      10.95530795      10.71286639      10.66532288      -0.87294169       4.43178895       2.64669594
Hf       2.19734086       8.03310792       6.12405726       3.75030413      -6.49558220       0.36961530
Hf      10.78194936       7.69604384       9.66201777       0.48703654      -2.32589984      -0.44482433
Hf       5.65621765       2.52171275       5.90223879       0.93430070       1.95148803      -1.71707676
Hf       9.06873431      10.80694365       7.26508166       0.24338463       1.78878606       0.18107872
Hf       4.47913610       4.07300927       8.59538400       0.63320661       3.44334511       0.69132699
Hf       6.01081008       8.39906021       5.15301712       0.39925346      -3.48999152       0.72706428
Hf       6.13711255       1.24499802       8.78401358      -1.85287809       2.78962848       1.80154314
Hf       2.35200405       1.77554384       8.69198308       0.15878499       0.37182058      -0.24562996
O        9.40010974       9.78026460       9.22180769       4.32447803       1.00375037      -1.16573042
O        0.83946532       8.99690082       3.07847912      -0.14786838      -1.12979036       2.94771940
O        9.29352433       3.71975550      10.20296977       3.35239784      -1.45797228      -0.18129823
O        2.08163618       6.11800895       5.30157646      -0.00968964      -0.79818953      -0.72673007
O       10.11308833       7.81924190       7.69119369       0.38640348      -2.49483419       2.34822147
O        3.80997306       4.91817779       0.22543126      -0.94006806      -1.62578594       2.06286408
O        4.44757556       2.43956616       9.72689426       0.39337921      -1.66655077       0.61993292
O        9.99964500      10.24191083       2.82620508      -3.35107868      -0.27799604       1.58313715
O        7.57647645       3.19826710       4.80000416       0.70576541      -2.82729649       0.22589067
O        9.06331923       4.96814805       4.02690449       0.88262931       0.54515013      -0.15264554
O       10.73813881       8.78363982       0.60375407      -0.17976235       0.27194527      -3.51060345
O        1.57605922      11.08540214       1.11818339       0.21527101      -4.23948431       0.08906625
O        7.60464457       9.40997677       1.02769438      -3.65092836      -1.90026258      -1.48304773
O        2.41595074       0.11623051       4.35023351      -0.87323968       0.23873142      -0.68745583
O        8.88477982       0.16303016       0.24579010      -1.06723257      -0.05650851      -0.13585487
O        3.22311555       3.41907746       4.82846740       0.36247012       0.90621464      -0.97330874
O        7.06454074       2.34917566       0.51596992      -5.96128947       2.29174003      -0.94923390
O        7.13067469       8.29774382       9.31892438      -0.40989858       2.65918184      -2.08963873
O        1.27621645       3.27725963       0.89450466      -0.95919919       1.18914825      -0.59806830
O        3.72320690       5.26615089       7.04618366       0.19135070      -2.19678552      -3.28656749
O        1.02077114       2.28977034       6.91407770       2.35187419      -3.73814599       0.85244923
O        7.07041366      10.68662840       8.54004754       0.07120626      -0.27498984      -5.10457200
O        8.12016365       4.87298327       1.47824022       0.17446340       1.23649471      -1.26662411
O        9.02553733       7.11169405      10.48102384       1.92017309       0.28360792       1.63815239
O        9.43110624       2.52978882       2.40385568      -1.00162392       1.91032133       2.18310131
O        3.02533803       7.57853432       7.88268343      -1.93564026       3.27353801      -0.42992705
O        3.58996021       8.91548931       2.07929730       0.51353146       0.90938356      -1.35072893
O        5.66266383       4.55292338       4.22467457       0.07900351      -1.84668763       1.93600477
O        8.01304031       5.33647155       8.99162814       1.90897074      -1.13739226      -3.49942540
O        5.47285308       3.69685629       2.10198925      -0.77352297      -1.16720273      -1.27227965
O        0.34422701       5.52442825      10.08472038      -1.77416268       3.52081137      -0.90017808
O        5.95857025       0.28154157      10.74197042      -0.07397656      -1.35868495       1.10928611
O        4.75275899       0.19050962       2.09493595      -0.63151732      -2.14374530       0.65304615
O        0.57187342       1.34873949       9.41365009       1.27488562      -0.02846410       0.34996436
O        9.42440204       4.20251122       6.60991360      -0.34538485       1.38161914       0.09335502
O        6.38755787       3.78050382       8.06729225      -0.81864460      -0.28260863      -0.31528452
O        4.02452718       8.61752447       5.29229146      -0.14230243       2.52868055       0.19052414
O        3.55737346       0.16797495       8.48937074      -0.47569406      -0.17771055      -0.07054171
O        0.25882718       7.87933744       5.20390430      -0.41227153      -2.60680399      -0.74451560
O        0.11569180       6.26205314       2.03226628      -3.26849401       0.50125819      -0.42986167
O        0.07616315       1.49718454       3.88680387       0.18948861      -0.56217482       3.11273125
O        4.74932525       5.90736030       9.52999278       4.30476303       0.23140100      -3.49431302
O        1.93391756       9.70633637       6.70640849      -2.67420827       6.87388860       1.10974414
O        1.48086889       9.80028056      10.03997960      -2.10171829      -0.60852062      -0.62062269
O        8.42963430       7.87058104       5.37313893       0.42418164       0.93555113      -2.04810885
O       10.81544836       1.24390272       0.67605574      -0.20396763       1.32179519       0.19320588
O        7.20405778       1.10100959       2.48552276      -3.03255304       3.07487709       0.51751210
O        4.86325286       0.94428254       4.99851855       2.12849192       2.26946008       2.18939922
O        7.09773451       1.88171016       6.96129688      -0.32675981      -3.04201370      -1.03421591
O        5.75248174       7.59203191       0.77837523       0.62429027      -1.69772822      -0.71277394
O        0.19983616       4.10995045       4.97709239       2.37851679       1.26319150      -0.94136391
O        5.43907451       6.79601136       4.50731910       0.32710203       1.02938421      -1.07562417
O        7.81060513       1.86407740       9.26759558       2.00015990       0.61213248       1.01710391
O        2.16996204       7.35999864      10.74419145       0.03429128       1.54482838       0.79017803
O        3.23750617       2.28667838       2.03424939      -0.35863592      -0.49241037       0.06121939
O        4.12186113       2.68468837       7.18090164      -0.79727060      -1.97767083      -0.97202641
O        6.10214237       9.76240381       3.56757860       1.07895412      -1.49399101       1.16269432
O        8.83411835       7.64263718       2.72474551      -2.47194597      -2.62232810      -3.79811773
O        6.91696107       6.86913009       6.78778890       1.60526229      -0.58824315       0.16932530
O        2.33956011       5.80688995       2.73039440       1.10119961      -1.15247511       2.12440429
O        2.29633948       3.77781916       9.00574696      -1.66247094      -1.50976677      -0.63337638
O        4.56025892       9.12107400      10.26483727      -1.10840225       0.26017897       0.60806739
O        9.80075429      10.11340611       5.56113551       0.90787533       1.18502548       1.48368806
O        9.98872754       1.37425927       7.21847306      -2.51313137      -2.59125762      -0.24333036
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.27877303 stress="0.05422276423970148 0.0018738754148721131 0.0013009169481946795 0.0018738754148721131 0.05946227720039392 -0.030906480195220187 0.0013009169481946795 -0.030906480195220187 0.07582524322402097" free_energy=-2695.27877303 pbc="T T T" config_type=quench 
Hf      10.01390944       8.85054196       4.50787625      -3.58951253      -0.26168472       0.93480182
Hf       7.66670289      11.10021307       2.57340832       1.26156249       0.67183845       3.14850926
Hf       8.74170309       2.53397431       0.53766132       3.23549166      -0.15771859       1.50664404
Hf       7.53013398      10.17252353      10.14648780       0.24988424      -4.13333318       1.01098263
Hf       5.07845677       1.98587515       1.00261767       4.23809908      -3.32034051      -0.67448926
Hf       8.36021356       3.16881441       7.99402091       0.61057328      -0.24119548      -0.58037399
Hf       1.81026820       8.79784750       1.76364271      -3.83667447       1.63500842       3.73693718
Hf       2.88462873       9.44609489       8.51840279       4.36551082      -1.03143166      -2.28982791
Hf       7.28897577       3.91904885       3.20060698       2.22581279      -1.33076077      -3.12215979
Hf       0.63528839       3.66433740      10.15446702      -2.50845660      -1.82381594      -1.06743801
Hf       5.02880551       9.22934794       1.01590844       2.85793918       0.93790833       0.03921287
Hf       0.60321891       0.31016020       5.55175743      -1.77914135      -5.94787023      -6.07587125
Hf       0.62018579       6.06160062       3.69295337       0.16109291       1.21715995       3.09512197
Hf       8.93897667       6.53571623       6.66654663      -4.00972399      -1.46131415       0.01343142
Hf       1.15124376       1.58590781       1.88921642       0.04751432      -1.85893764       0.71800560
Hf       9.84803979       6.45019111       1.25613374      -3.86705273      -1.13690955       2.73696854
Hf       9.82397774       3.27940258       4.70459213      -1.79798763      -0.11926841      -1.86391272
Hf       7.34291315       6.04508771      10.22805859       1.90607526       2.44992745      -1.65135424
Hf       4.02958637      10.46980582       3.85637984       3.18602469       2.76807140       1.97787778
Hf       4.38593188       5.39931017       4.90822491       1.99154308      -0.13760752       0.86569193
Hf       3.16380920       4.12759954       1.90823972       1.86242660       2.55532266       1.31590225
Hf       4.26237916       6.86738134      10.58546663      -1.26321314       1.87548594       2.79654167
Hf       1.90601546       3.61707335       5.84893642       3.68632030      -0.72846779       1.27691635
Hf      11.08681878      10.92125203      10.49389619       1.26775249       0.36027492       4.52807663
Hf       1.89209846       7.60103278       6.37037440      -0.38325611       1.38134745      -1.55827612
Hf      10.77928248       7.76632085       9.60623402      -1.51018553      -0.58731587      -0.49505482
Hf       5.45017257       2.46746670       5.79229218      -4.14768539      -5.56290870      -4.18952037
Hf       8.87709940       0.00689336       7.57255999       0.96540061      -5.44887288      -2.90650381
Hf       4.88349541       4.04296711       8.71758017       0.47381050      -0.47374497      -2.65613361
Hf       5.86331361       7.99604056       5.61177554       2.95937459       3.25399761      -0.91038155
Hf       5.76593168       1.16740257       8.85289995      -2.76317112      -2.53375496      -2.79084282
Hf       2.66060455       1.71032024       8.31026785      -2.64629271       2.32379016       1.00981119
O        9.57771624       9.89676513       9.71096438       0.89601101       0.14455874      -2.86867564
O        1.57565014       7.87836410       3.77146662      -0.92972765      -0.00524104       0.61716399
O        9.55719067       2.88985609       9.75265763       1.87925323       0.26325178       0.40437378
O        2.40607360       5.79975257       5.85702027       0.49496232      -1.67568763      -0.04223084
O        9.78179276       7.86738655       7.70768550       2.52058217      -0.02934283       5.24133673
O        3.58066343       5.23801476       0.46768865       1.59417809       0.04397595      -1.47322429
O        3.89733623       2.50069157       9.84802890       0.22460182       1.02949506      -0.24576093
O        9.33143863      10.69505169       3.55056685      -0.10798355      -2.01716309       0.75281029
O        7.98245756       2.31080219       4.13546812       0.63572089       1.65551489       1.58524240
O        9.64986373       5.16680439       3.72183114       1.49938314       0.26855291       0.79281077
O        0.22672216       8.98736879       0.31843832      -0.79625775      -1.26347211      -1.46995492
O        1.48561886      10.93099720       1.08900317      -1.03937063       1.37536662       0.60983026
O        7.05225785       9.79000745       1.44243777      -1.60835543      -2.07388515      -2.61706302
O        1.94817245      10.85671398       3.79405717      -0.03596547       0.64099861       0.97282354
O        9.25654339       0.11101592       0.61039751      -1.40242195       1.69211219      -0.69010958
O        3.69807654       2.78116561       4.69252495      -3.06576983       5.05182737       1.50210403
O        6.28305532       2.79271940       9.63375669       1.63591146       3.48074415       0.94851508
O        6.70411415       8.19157961      10.17704834       2.27609187       0.61790670       0.01630065
O        1.53166943       4.05372418       0.97273779      -2.53872494      -2.04215349      -0.64337589
O        4.71479693       4.74007080       6.83367775      -0.89501072       1.52353486      -2.16356138
O        1.63365859       1.50348854       6.24497019       4.11342264       5.24286844       3.89914267
O        7.42872373       9.71955594       8.10287211       0.47117963       2.82866638       0.65337437
O        8.29851923       4.99543880       0.57703991      -1.11602686       0.99419438      -0.43328532
O        9.17526906       7.27338255      10.83477733      -0.27413832       1.11718749      -2.71506783
O        9.29242337       3.39053624       2.20295365      -0.39539591      -0.85894405      -0.84324756
O        2.33357023       7.37176837       8.33853171      -0.87912948       1.43018038      -1.14126215
O        3.94435370       8.92252373       2.66036963      -1.07280190       0.87289486      -1.79728867
O        6.88395735       4.94243711       4.63304732      -2.42717298      -0.31011465       1.19998858
O        8.30302461       4.80594762       8.88261655      -2.46404612       4.44930231       2.83767534
O        5.64583435       3.76030503       2.08648822      -2.87723865      -1.11039995      -0.94109532
O       11.02576068       5.68506099       9.87823267       1.26388291       0.24572865       0.88524009
O        5.79266361       0.35619867      10.77644365       1.47932943      -0.54496963      -2.65364050
O        4.82487616       0.23563550       1.92344062       0.13552846      -2.57225357       0.03276244
O        1.29471170       1.55349956       9.81706305      -1.33309709       0.08493462       0.03916519
O        9.09446258       4.36519427       6.59863005       2.09683398      -0.27902589      -2.44097942
O        6.56945726       3.12036197       7.02895022       4.83899200       1.54600710       5.42465740
O        4.02359505       8.76145136       5.85309925      -0.52763539      -1.51623234       0.79045944
O        3.55819596       0.16854520       8.60462357       3.03172405      -2.69174521       0.33529053
O       11.03404002       6.93846886       5.72704781       1.28509013       0.59086574      -1.63330930
O        0.41106329       6.71954565       1.88701372       4.58156641      -2.18155531      -1.59883838
O        0.06362280       1.90352918       3.99223378      -0.21162614      -2.21645349      -0.05148336
O        5.08546364       6.00428805       9.06043531       1.08416823      -1.67489096       2.02844703
O        1.76882853       9.82912346       6.57534085      -0.40070268      -0.88479965       1.23300506
O        1.63962937       9.86536920       9.63769570      -5.83181248       1.24545397       1.91431336
O        8.33776008       7.80287172       5.34086908       1.29304632       1.51636399      -1.65395401
O       10.87295465       2.06695443       0.58172878       1.20604541       0.05564978       0.62191958
O        7.31160919       1.77529714       1.69209313      -1.67526892       0.01129688      -1.49112887
O        5.08450130       1.13291068       4.15354473       0.68759097      -1.43200734       0.58101928
O        5.36425180       0.75856965       6.86134270       2.22898931       0.20455648       0.91904350
O        5.55709608       7.15609018       0.94488168      -1.48795023       0.09122180      -1.54449811
O        0.83085954       3.99826886       4.36896423      -0.66727427       2.32426019       0.33861468
O        5.31088712       6.94498634       4.12698596      -0.58093186      -0.90968043       1.95129235
O        7.97272759       0.97297204       8.85302046      -2.47392364       1.82307999       2.49003041
O        2.69166604       7.72663593       0.71518896       2.64312432      -2.13346593      -3.20423429
O        3.29904500       1.95326841       1.40219003      -5.05184869       3.33224878       1.82249207
O        4.13029341       2.65423158       7.39626349      -1.34841129       0.04432751       1.14945164
O        6.23029266       9.70559740       4.39857254      -1.17180497      -1.05341555       0.26513002
O       10.03705980       7.98926517       2.88827884      -1.85698042      -1.63942890      -1.85637216
O        6.92151754       6.59783376       7.29558767       1.73730246       1.54201265      -1.90492549
O        3.07758708       5.53327317       3.53000085      -2.08386544      -2.35517514      -3.63497458
O        1.35112247       3.30998289       7.97735593      -0.27741765       2.70912057       0.35006269
O        4.28108645       9.13633222      10.23748854      -0.95747947      -1.64686904       0.06478842
O       10.25339477      10.02785444       6.17288656      -0.11635453       2.59514105       0.94081232
O        9.38252563       1.75173015       6.71516623       0.69555501      -0.69991070      -0.33724104
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.54431199 stress="0.025947964762612522 0.013753746774183362 -0.008426882782285572 0.013753746774183362 0.04057062442812548 0.0032657093057489707 -0.008426882782285572 0.0032657093057489707 0.050391135759855925" free_energy=-2699.54431199 pbc="T T T" config_type=quench 
Hf       8.99323271       8.81134654       4.78906127      -2.29163788      -0.20741474      -3.87219791
Hf       7.09414282       0.79661512       2.87694708       1.62972016       0.08416818       2.97192728
Hf       8.35937517       0.91065025      10.93414782      -2.65395895      -0.86520183      -1.39885243
Hf       5.69643163       9.83483377       9.89611946      -1.04629679       1.25514017       5.34895610
Hf       4.69255782       1.49419709       1.36311712      -2.90758498      -1.33865007      -4.02703642
Hf       9.70493206       2.42864648       7.93492604      -0.55188409      -1.71892872      -4.12148235
Hf       0.40597222       9.52516762       2.10945553      -3.74780044      -8.53562438      -1.30019158
Hf       1.35246902       9.01933452       8.24259219       0.61763596       4.72495948      -1.09334098
Hf       7.03099753       4.02795992       1.93162788       0.40939375       2.72844374       1.04617529
Hf      11.02913066       2.89107079       0.13472220       2.68693611       2.74642515       1.85405305
Hf       3.83756148       9.69841103       2.39562377       2.74219392      -2.93526147      -3.44077720
Hf       0.22045303      10.50726338       5.70535675      -0.09277396       3.38219572      -1.38932520
Hf       1.07999008       4.98099897       2.71957113      -4.01761679      -0.10355309       5.87752012
Hf       9.90559684       6.03810683       6.69092557       3.83149636      -2.15859899      -1.55385067
Hf       1.46464388       1.67458566       3.65921867       3.05543857       0.09909836       1.41909154
Hf       9.63942812       6.66915942       1.91205022       0.41756909       0.99759870       0.99438784
Hf       9.54778526       2.69110845       4.40052433       3.46901120       3.14419576       2.58948157
Hf       6.98024609       7.03388112      10.33211151      -2.58057762       0.48720920       3.13907723
Hf       4.43944318       0.10299205       4.93422186      -7.59659961       6.49913702      -7.24881418
Hf       5.39305704       6.34270389       4.77969774       0.15788810      -1.56932562       0.03898680
Hf       3.64567066       6.02371176       1.31379053       3.80432319       2.30827704      -1.35897070
Hf       3.38415393       6.69703197       8.76446358       2.01167372       0.88264492       1.26919104
Hf       2.56248543       4.14034271       6.32431228      -0.65709520      -6.59756422      -3.66000986
Hf       0.14223335      11.05922258      10.39778661       2.87505013      -2.65413737      -2.15039968
Hf       2.29660728       7.54923225       5.28636045      -2.07888317      -1.13991506       0.82900970
Hf       0.05030648       6.96881481      10.24068613      -0.42392207      -0.21826342       2.82744556
Hf       5.65319078       3.11967754       5.09227814      -3.23536494       2.40466822      -2.45147884
Hf       8.78811454       9.24690951       8.20060103       0.92041958      -1.23137247       0.68683527
Hf       7.08181140       4.68111199       8.00417017      -4.19083517      -1.05476506      -0.71580636
Hf       5.45470339       8.84835880       6.11454633       1.68995094      -4.26769168       2.21516185
Hf       6.89997220       0.99735543       7.39966491       1.16048199      -0.09163461       1.80276545
Hf       3.23153562       1.38402045       9.55379603      -1.12434219       1.33617448      -1.70928027
O       10.56430072       9.69098507       9.10320865       0.91686556       1.13393806      -1.76813620
O       10.84833301       9.51416742       4.01721363       0.08516104       0.53165833       3.16440861
O       10.00570452       1.61263230      10.00026657       0.24590218       1.85605305      -0.89678690
O        4.59813235       7.16613004       6.78747300       0.00163226      -0.51429315      -1.29134379
O       10.55556453       7.23525966       8.13942908      -0.25127724      -0.55873693       2.12698349
O        3.00536728       5.85516189      10.57631603       1.68989385       0.96384857      -1.22619099
O        3.93483245       2.56647598      11.00796964       0.49171384      -1.74926473      -0.18049298
O        8.54680372       0.12450107       3.85743082      -0.35502315      -0.37265911      -0.80303671
O        7.99221073       3.00477259       3.41816609      -2.35687833      -1.45547851       0.06793201
O       10.26796277       4.50466366       3.48160440       1.18347269      -0.63029163      -2.68708456
O        0.45540143       8.72190928       0.02078959      -1.02350202       1.12706084       2.05660589
O        0.75282180       0.04574479       2.27661764       1.30771533       6.91232452      -0.48939057
O        6.64102107       0.72975119       0.88434651      -0.31698688       0.54559583       0.07845033
O        1.91172355       0.14944038       5.04491423       2.24667086      -1.61013406      -0.06586255
O        9.69144936      10.56990551       0.24442934      -1.90137251       1.72639158       2.20443215
O        3.95232603       4.66088355       5.04056446       2.93012010       0.88351160       2.06150778
O        7.61760934       2.10378298       9.03583777       0.56897357       1.41931939      -0.89218582
O        6.90716424       9.34554135       0.41454135      -0.94795719      -1.09602931      -4.97533081
O        2.68039359       4.39553866       1.94158432       1.90747112       0.73634996      -0.31959619
O        6.89646904       5.66325829       6.45888086      -1.80982777      -0.29962660      -1.04052736
O        2.73384224       2.86037818       8.00397035       0.95088751      -0.08923892       0.12039683
O        7.26242478       9.34404041       7.08589647      -4.91882336       1.57228070      -1.71781713
O        8.30175003       5.45081347       2.18558880      -0.55834136      -0.63428507      -0.57983033
O        9.18456228       6.97312503      11.08601150      -0.22362633      -0.33514363      -0.95236815
O        8.39426149       2.59393778       0.98470533       1.00223410       0.21908192      -1.38194004
O        1.76325151       7.76748535       9.50140591       3.24647569      -4.57415831      -0.40866644
O        2.17416729       8.90505736       2.43688439      -1.04225673      -0.35651861       0.88747151
O        6.31423166       4.98530220       3.85863653      -0.70283289      -1.82982430       0.17394353
O        8.91678566       4.73031506       7.60930235      -0.69511940      -1.51804367       6.27393410
O        6.00015632       5.82890425       1.21382902      -1.80974001      -2.51696794      -1.21666994
O        0.33633643       4.87738546      10.69611800      -1.99796281      -2.78825221      -0.41674092
O        4.87237647       0.41087768       8.94896987       1.48460138       0.08041672      -0.71812882
O        4.30265378      10.65338710       0.27146017       0.58584119      -0.01020529       0.47971694
O        1.22119577       1.81642881      10.21030254      -0.22226185       0.57705614       2.03364493
O        9.90569258       4.01118165       5.94844775       1.35974870      -2.47578049      -1.07328968
O        8.43163330       1.61359409       6.42692412       0.83269980       0.55589613       1.00792491
O        3.92072862       9.09373726       4.62315374       1.01582955       2.38886859       0.46509909
O        5.21538323      10.70028327       6.35023970       3.81843101       1.52576233       7.39936693
O        0.74701019       6.31444880       4.68978287       2.65596849       1.76139470       0.01396958
O        0.73998454       6.56008629       1.34774338      -1.74030097      -0.90049033       1.99795292
O       10.97898524       1.26864976       4.61976943      -2.26711442       0.36238937      -0.94774561
O        5.83183249       5.60052120       9.34789001       1.81187951      -0.38109371      -0.29850066
O        0.59640486       8.67926590       6.43488479       1.48158472       0.49922573      -1.40588136
O        1.93412038      10.61495397       9.42275060       0.08212714       0.82631724      -0.38322036
O        9.44737235       7.02711383       5.26329784      -1.99571379       1.99834151      -1.43574753
O        0.59836143       2.37686628       2.11470621      -1.95969590       3.78282225      -4.39766540
O        5.60025140       2.60525754       2.62938201       0.62808579       1.22087743       0.08672400
O        3.54219154       2.26101886       5.17802130       3.44047431      -1.89767503      -0.23165376
O        6.21089128       1.35045536       4.65612470      -0.57674204      -0.11357741       2.34239620
O        4.52994430       7.94206042       1.59536775      -2.15591311       0.49561484       0.57898581
O        1.34139062       3.75023218       4.54292851       1.78142878      -1.55390915       0.31331981
O        6.76463354       7.92412066       4.83550183      -1.70466854       0.62474635       0.21331108
O        8.26990659      11.00749069       8.88612748      -2.06584684      -0.59427915       0.48070283
O        5.11549658       8.04912100       9.62726019      -1.57238836      -0.66885867      -0.38221870
O        3.15049943       0.78253551       2.29323041       0.82687564      -0.50733558       2.12199558
O        6.26291685       2.87570594       6.94347685      -0.87992810       1.17308918       0.42163110
O        5.59246779      10.64128715       3.37662579      -1.08513510      -0.70228963      -1.63246866
O        9.23411513       8.37999593       2.80830874       0.13644209      -1.76030104      -1.42670651
O        7.46031193       7.62972251       8.65694004       3.00600780       0.01897619       0.41995221
O        3.34289664       6.93072090       3.88389085       1.81467777      -2.43624569      -0.73445007
O        2.25307453       5.81883040       7.03892410       0.40590767       4.15907201       2.62057589
O        3.10333601       9.14429710       7.30487822      -0.74200441      -1.90079527       0.48807881
O        9.36489742       9.85073122       6.39431261       2.54094617       0.75369125      -0.22882277
O       10.94968317       1.30483564       7.04814945      -0.88751472       0.00737748       2.48683238
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.10979739 stress="0.021998631413308913 -0.01630755853056572 0.008779781571757161 -0.01630755853056572 0.05980283919768954 0.018142220453501702 0.008779781571757161 0.018142220453501702 0.04311310992386689" free_energy=-2708.10979739 pbc="T T T" config_type=quench 
Hf      10.04820195       0.29309381       8.83041348      -1.11793732       0.73158525      -2.29973955
Hf       5.41380064       7.17648923       2.18765311       0.85750647       1.72798128       0.03330367
Hf       7.78474790       9.79571076       2.78643940      -0.44042452      -5.15246333       2.20626796
Hf       5.45525498       8.21934275      10.32361979       3.54337446      -4.44042234      -1.35931708
Hf       2.85426690       4.32989121       0.44935901       1.04704875       1.91015379       2.30603626
Hf      11.05306964       4.69607287       8.12012566      -1.56856789      -0.89073565       1.98988156
Hf       0.99509585       1.88682156      11.01650667      -0.89318077       2.72454359      -0.28119299
Hf       3.55729471       7.10093021       6.94510142      -0.94676062       2.35104122      -0.75695948
Hf       7.27538199      10.71366235      10.92130356      -0.09275205      -1.75697008      -0.24683150
Hf       0.89782244       1.87394732       2.88279123       3.39878263       3.41379587      -0.11043904
Hf       3.08904480      10.42862017       1.71085029      -0.85717294      -0.81539982      -0.25336356
Hf       1.11300346       2.41676591       6.24377148       0.76846751      -3.20988566      -1.22265728
Hf      10.04837600       7.13621539       2.32472996      -3.91605987       2.29445493       3.98749326
Hf      10.00235031       8.29061454       7.51247912       0.83011114      -0.95192398      -0.73318556
Hf       5.06622853       1.49536403       3.93763562       1.68505840       2.98158985      -2.21332596
Hf       6.26380488       4.31184826       1.22692274       1.26164942       0.92486059       0.35056469
Hf       8.50926329       1.97167780       2.96306534      -1.41302314       0.78916590       0.63624517
Hf       6.44148058       5.91222478       7.50721466       5.62653917       3.79384883       5.47510412
Hf       2.75292485      10.06808873       4.82911485       2.99515169       1.21018392      -0.85027049
Hf       3.25773084       4.23881417       3.99558898      -3.18549314      -0.29823794      -4.41414638
Hf       2.19051548       7.39447754       1.96427961       2.77939038       0.70905261      -1.40258389
Hf       2.13947081       7.79669557       9.82451189      -2.78804647      -2.88321785       0.19140618
Hf       0.30660317       6.21917583       4.91174206       1.98634292       1.62605115       3.24604600
Hf       4.24045595       0.28560521       9.61579004       0.39148950       0.80726937      -2.37154209
Hf      11.06198077      10.32498623       5.15958770      -3.13690936       2.56918561       0.58214578
Hf       9.51015865       4.38001353       0.62911568       2.84879973      -0.18545077      -2.56775756
Hf       7.37324465       0.34185559       6.04728797       2.13060872       2.73198077      -1.06542989
Hf      10.89632782       9.46038632       0.33932577      -4.22798526      -0.43198077      -1.35324355
Hf       8.78487896       4.53735160       5.57507750       3.16344536      -0.29288368       1.18079665
Hf       7.06242034       7.91153765       5.48807265       0.73407738       1.96727675      -0.99500428
Hf       7.69560232       2.71864233       8.85756894       1.34557869       4.24228612       1.99614182
Hf       4.65992998       3.20210181       7.17733184      -2.15640634      -0.21579524      -2.45258256
O        1.65074120       9.16268794       0.78139067       2.38490838      -0.47517530       0.41520441
O        1.42463262      10.92686570       6.47338200      -1.07901402      -0.22996106      -3.15305765
O        2.23294505       3.17298024      10.28905748      -0.04932497      -1.49506791      -2.63875956
O        4.09360848       8.50164840       0.62115679      -2.39511318       1.85662189       1.48165855
O        3.86997329       8.07043164       8.92780519      -1.50792574      -0.63047535      -0.18560069
O        6.08166690       6.58133462       0.45785739      -1.47761848      -1.31222000      -1.25770297
O        5.96086526       4.12110916       8.27882660       3.66895013      -3.62485507       1.60287248
O        6.72006103       9.77563949       6.26486153       0.04544371      -2.21505774      -0.73268295
O        3.75978154       5.89863100       1.99943950      -1.64786309      -0.81879637       2.83811289
O        6.30463365       2.65509329       2.61137349      -0.69735673      -1.37731853       1.25754193
O        5.41811053       0.81617457      10.94633507       1.02542285      -1.01420785       0.53030638
O        1.26030834       3.63907642       1.55738570       1.36658110      -0.86156842      -0.75257978
O        4.72120512       3.80886576       0.10053987       0.21823680       0.56103278       0.90367972
O        3.58932720       2.58711451       2.61039560       0.32482419       1.78530056       2.70681582
O        7.77375892       0.23820809       1.72754059       1.26799373       2.27899832      -3.16624714
O        2.17750795       0.86600143       4.26082857       0.47176301       1.53304434       0.63344838
O        6.65715388       7.32727239       9.01780315      -2.08002628      -3.03383332      -0.75572167
O        4.75201979       5.53133905       7.05704247      -7.00583624      -2.86037357      -0.65064196
O        0.85389049       6.50661620       2.98344429      -1.06059196      -0.76043821       2.64959993
O        9.05308533       8.39904133       3.80272782      -1.81169837      -0.09935307       0.32409043
O       10.64998579       6.28058326       7.11327530      -0.13704897       0.95562866      -1.98274144
O        8.15413626       1.09910568      10.19047062       1.04829983       2.49665226      -2.94166775
O        8.84772468       6.01042699       1.48686533       0.83590810       0.72710844      -1.12431232
O        8.08654813       4.11657290      10.44739755      -1.82882184      -1.58883911      -1.55949029
O       10.45934810       2.14527386       1.56176668      -1.96313482       0.05005425      -0.75510979
O        6.32563128       8.26360070       3.68652086       0.91709656       1.21110185       0.08452029
O        1.40959921       9.78223017       3.50031469      -2.07953100      -0.62755638      -0.67705101
O        7.09056491       0.49352366       3.87412945      -2.20169527       0.34964396       1.68253445
O        9.66877951       5.79871369       4.12494665       0.53225220      -1.30832488       1.30371390
O        4.34008924       3.41701470       5.14265815       3.29088970      -1.91313471       0.04764147
O       10.72165345       3.85448292      10.20979537       0.88936507       0.12313175      -2.11548385
O        4.15699358       1.76938657       8.24917665      -0.08501257      -2.33168313       2.71427953
O        2.54500339       0.27902819      10.48046392       2.40152024      -0.64925723      -0.95878465
O        1.49463794       6.36841406       8.70812589       1.63802542      -0.40814538      -0.21526462
O        7.25523052       5.55501311       5.76509418      -1.23403910       1.75513049      -0.97676368
O        5.71278270       1.54210204       6.20384297      -0.19423542       0.81517147      -1.30259407
O        3.32582559       9.02152790       6.24635428       0.37003808      -2.44897391       1.82164192
O        1.55436793       0.63482921       1.30105857       0.94505497      -0.40092176       4.48976582
O       10.60542983       1.60948902       4.03523004      -1.70373978      -0.61488557       1.38014601
O        8.19799102       3.78958778       1.73526033      -1.20952347      -5.05134461       4.02644431
O       10.87589056       3.77335288       6.30917091      -0.70544460       2.67447045      -0.54807909
O        8.89316890       4.49538499       7.79404012      -0.60265641      -1.29689938       0.09146147
O       10.05302567      10.24995303       6.97479725      -0.37833637      -0.16447501       4.10927762
O        0.22881557       1.91512930       7.98268237      -0.02156901      -1.10482073       1.35020129
O        8.19801134       7.68107541       7.22867897       0.69523651      -0.15154734      -1.63614264
O        8.16731396       2.98044207       4.84707184      -0.03785349      -1.75662205      -2.26851401
O        9.00484704       9.65622471      10.07064543       0.40551408       2.41808018       0.32870994
O        4.49103578      10.83427805       3.27497051      -2.02125524       0.32570555      -0.64013452
O        8.74828511       1.70202758       7.60683973      -1.50196234      -1.78671388       1.10325496
O        6.42658602       5.64515791       2.67241360      -1.07726455      -1.71522297       1.15139827
O        1.38352317       3.62206856       4.19740171       0.96887461       0.27075004       0.72511167
O        5.38804327       7.43979569       6.19440258       0.42093858       0.37354674       0.31510558
O        0.02730052       0.26500911      10.50894482      -2.10288138      -1.57050766      -1.99004034
O        9.78601023       9.51646765       1.95439770       0.75716898       0.05529364      -2.51880178
O        2.37155939       6.35080718       0.14518447      -0.39855863       0.89633335      -1.19936312
O        6.08036223       9.71427538       9.29052945      -0.65853970       4.49696570       2.26165329
O        3.44695712       8.37923208       3.27887287      -0.95393273      -0.00277373      -2.06264394
O        9.05099758       0.21675772       5.16105065       1.83220306      -1.73642582      -1.41793929
O        0.00094091       7.35162223       0.82612613       1.53966693       2.16519960      -2.67043949
O        2.20213004       6.35490714       5.68074477       0.04628971      -0.95588011      -0.98136000
O       11.09119776       8.43351600       5.50586669       0.16354419      -2.84783681       0.80780811
O        6.73731836       8.72157161       1.19950926       1.16980169       4.04944771      -0.28232122
O        0.00454192       8.43995718       9.13257381       1.91259025       1.24074971       1.82426067
O        2.58570753       3.51313206       6.65900004      -0.29769963      -0.20461008       1.92391536
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.56832365 stress="0.05465790509804948 -0.000837514024720938 -0.0028688391843496807 -0.000837514024720938 0.019556544105826964 0.0019833811258669442 -0.0028688391843496807 0.0019833811258669442 0.0466649004918497" free_energy=-2710.56832365 pbc="T T T" config_type=quench 
Hf      10.59571131       1.02514801       8.57032961       1.40471565      -1.14688568       3.56302058
Hf       5.60574467       6.58103561       3.00473316      -2.25451944      -2.36052849       1.04472426
Hf       7.59543644       9.62347746       3.11181695       1.78388684       0.81072959      -1.48942369
Hf       6.31446069       7.60244264      10.69202837       2.39192194      -0.62509531       0.45783488
Hf       3.58788046       4.61399659       0.00862966       2.56821264       3.30572105       1.31893489
Hf       1.66119237       4.18236208       8.14049928      -0.22505576      -1.22094370       0.62152460
Hf       2.83510865       1.70090818      10.89423841      -1.11903298      -0.06542272       2.61444309
Hf       2.03301058       9.19738343       7.56257111       0.23524053      -0.86430490      -0.09187065
Hf       8.65948863      10.42407048       0.00708085      -1.50734115       0.14940961      -0.97375258
Hf       1.10159917       4.38398709       2.30062593       7.06961757      -0.27646610       0.98700953
Hf       4.25119013       9.44873189       1.14733929      -4.38578570       0.40957398       3.90822539
Hf       2.73164364       3.52297298       4.79821787      -1.72193714       1.72184612       0.10793185
Hf       9.29354155       6.57663564       1.13143140      -1.80404982      -0.24958872      -2.77947531
Hf       8.08163444       9.00733377       7.81888847      -0.43946050       1.47118686      -0.88088323
Hf       5.12113780       0.64741644       3.31455947      -0.10236987       0.13676944       1.95879916
Hf       6.55789525       3.82091161       2.19251859       1.43360465       2.30692184      -0.29192727
Hf       9.97266137       1.27011161       3.63870766      -0.28995959      -1.61905293      -1.19933393
Hf       5.35338488       5.91833206       7.48264211      -2.01259944       3.19998233       0.47304281
Hf       2.35535071      10.93050526       4.37056425      -0.54327455      -2.67610631      -1.67996329
Hf       2.87690509       6.74531179       4.97852969       1.00468610      -0.46018516       2.68869651
Hf       1.75696706       7.54571065       2.22076191      -2.76587808       1.64464316      -2.28211217
Hf      10.62480445       6.70850135       9.56074303       2.52093543      -1.03735350       2.12827527
Hf      11.03605712       5.89895544       5.85270627       0.26870012      -0.15361330       0.24427407
Hf       5.23110807      10.51394392       9.37148555       2.27938817       4.74549044      -3.04551624
Hf      10.70536846       9.39458770       5.04374117       0.29112577      -1.56274560      -0.05964004
Hf       9.34359089       3.22384686       0.22966395       1.03915897      -0.10077194      -0.83093120
Hf       7.81508363       0.78842964       6.03267720      -4.16402453      -6.03075402       4.31971776
Hf       0.92836332       9.72394747      10.45064391      -1.72542354       0.32200905       0.14182260
Hf       7.75441662       3.88843622       5.84394732      -2.35857664      -1.04261251      -0.95221548
Hf       5.46391985       8.91053586       5.61288928       0.57833088      -1.35486288       0.22936490
Hf       6.54000369       2.43388362       9.41526000      -3.33667639      -1.24892001       0.82612849
Hf       4.01363394       1.23045589       6.69108563       2.81205474      -0.87343106       1.00693481
O        0.97464326      10.64135491       8.48539651      -0.69815691      -2.23201489       0.25158715
O        0.46551938       0.30231361       4.08348698      -2.03085595       0.18062652       0.03253884
O        4.89390337       2.88703314      10.59266255       1.57723030      -0.34413396       1.01530885
O        0.89397773       0.62437049      10.26502554       2.37775900       2.15736866       3.47345564
O        3.40948012       8.39622350       5.68626014       1.26885081       1.43850027       1.36521693
O        5.35977186       7.65895727       1.47605362       0.87446187       1.99169904      -3.17412160
O        6.74178331       0.52274909      10.28765351       1.12420661       2.48587278      -0.49531222
O        4.19271594      10.55832750       5.17150693      -0.46108980       1.43995153      -0.82709096
O        6.83970584       4.32433485       4.05683691       0.54177630       0.33007075       0.68282525
O        5.55948028       2.28559519       2.43762114      -1.39058132      -2.48705097       0.09460265
O        5.74405278      10.17956017       2.08521854       2.96282580       1.94424430       1.78262305
O        0.99032934       5.99080456       3.43946907      -0.58014542       1.61829275       3.34767831
O        4.91570684       5.21139057       1.80252324       1.18968057      -2.73845833      -0.69978420
O        2.34550201       2.94003994       1.61344492       2.15168244      -0.13738914      -2.62724557
O        8.43219644       3.04333267       1.90822605      -0.28204048      -1.05102782       0.08278079
O        3.03154839       1.69830305       4.95686295      -0.20829591      -2.77714391      -1.12353383
O        5.93225118       7.31787309       8.96106538      -0.56187694      -1.01384748      -2.23748075
O        4.91302408       1.37310299       8.42149736       1.89966677      -0.26133813       0.37553508
O        3.52132931       7.64019344       2.84290604       1.80423376       0.22440998       3.36024056
O        9.90896304       8.30289610       3.76325537      -2.22007889      -0.89392718      -0.32702052
O        1.17203080       7.31846356       6.25632039       0.94004571       1.87759478      -1.16384417
O        9.61396565       1.24020085      10.53938540      -0.96171754       0.61755352      -0.80565464
O       10.26348750       5.07886874      11.08335383      -2.05324387       0.69085967      -0.30234761
O        7.68548849       3.68513599      10.32912284       0.72654259      -0.62222666       0.20933320
O       10.93542661       3.53431852       1.58663823      -6.74103774      -4.25263426      -2.47319290
O        6.50287346       8.25166559       3.93336383      -0.06640210      -0.49160052       0.21202397
O        9.21706262      10.69382766       4.74216809      -0.18184557       1.74225217      -0.25242022
O        6.68004210      10.84197114       4.34365727       0.81227559      -0.54167213      -1.34211776
O        9.58741988       4.63632977       5.80710533      -2.67043225      -0.85378558      -0.42794714
O        5.56024536       1.69006025       5.21992348      -0.89514550      -0.05345714       1.81866147
O       10.66010884       6.15814817       7.75308707      -0.72558060      -1.36301742      -0.74215266
O        3.66669317      10.33324390       8.04156587      -0.10338903      -1.05662059      -0.82339929
O        4.00156409       0.17430261      11.01601861       0.03553396       0.94875815      -0.75093196
O        1.34538150       5.43644572       9.50836492      -0.54450355       0.89414592       0.46553772
O        5.40634292       6.63204641       5.63876328      -0.45477546       1.43495906      -1.78009158
O        6.50634507      10.30225351       6.74439766       1.32474336       1.31089467       1.62108153
O        1.48719533      10.54112770       6.39303859       0.14426637       0.24885475      -5.68723630
O        3.26301674      11.04873110       2.36805756       0.85636616       0.12686441       3.39708397
O        0.98400768       2.75603958       3.94973846       0.45792876       3.09076815      -0.42341443
O        7.51156265       5.69842529       1.68128108       0.22242085       1.47434046       1.05188942
O        1.46720202       4.43890003       6.00548587      -1.47259457       2.14314131       0.29243291
O        6.17758621       4.24477417       7.12725684       1.50208116       0.54926993      -0.27645561
O        9.17396428      11.09226851       7.62697409      -1.02203089       0.82940478      -0.66887904
O       10.99291335       2.91214395       8.41859822       1.51591954      -0.01824599      -0.84230105
O        7.07735689       9.38052474       9.65085140       1.17361743      -0.05615031      -0.79351033
O        8.31161806       1.90024395       4.73258897       3.69090918       5.27148503      -4.21130730
O        9.97101870       9.34428766      10.05207199      -0.25124757       1.84436380       1.42541447
O        2.24232857       8.99708042       0.76994139      -0.78933071       0.29518404      -0.29110835
O        7.52837679       2.33021979       7.19406035       1.38771379      -0.28017730       0.96168582
O        8.52987039       6.79283410      10.36305892       0.50482327       0.93530119       0.34291725
O        3.98630932       5.26980588       4.16446819      -2.71995085      -2.09871552       0.46779779
O        4.77781959       5.58690154      10.01460154      -0.92194142      -0.35906572       0.59469976
O        2.78307886       3.32327511       9.90833903      -3.24353659      -0.01879417      -2.64544213
O        9.16220533      10.69542457       2.09594361      -0.29897255       2.14371006      -0.42858785
O        2.39838829       5.98011459       1.30389984      -0.64066689      -3.53171725      -1.71298901
O        4.59536394       9.25888227      10.47561510       0.81588417      -7.40050227      -0.48038492
O        1.21846413       8.95037196       3.68620008       1.40496798       1.11160633       1.55697815
O        6.72459051       8.04143691       6.92150921       1.46587025      -0.74102752      -0.29174843
O       11.00313337       7.32111945       0.64398870       0.74025529       1.60291941       0.79298811
O        3.43011598       5.99374247       7.01521904      -0.59214912      -1.11766851       0.44422962
O        9.74182470       8.56961452       6.79692361      -0.20228941       0.40519244      -0.83427467
O        7.83409082       8.82654478       0.82297740       0.16416998      -0.69109279       2.48274148
O        0.95723898       8.21966242       9.26732833       1.38797344      -0.74310445      -1.82760642
O        3.02736846       2.83729547       7.38732338       0.01360746      -0.42749130      -2.29461466
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.89327818 stress="0.050384651874206154 0.0005650226749332928 -0.024536458265363298 0.0005650226749332928 0.02731667406814778 0.009468565158830709 -0.024536458265363298 0.009468565158830709 0.05460260697495256" free_energy=-2716.89327818 pbc="T T T" config_type=quench 
Hf      10.72368399       1.02742025       8.89132563      -3.02462124      -3.84723054       0.55819571
Hf       5.46554220       6.28670854       3.00374138       1.23717027       2.51837130      -1.04125967
Hf       7.92450575       9.60353070       2.86405973      -4.32739523      -0.26260794       3.30229443
Hf       6.10381159       7.21685926      10.48658664       3.57803122       1.08715388       1.49881229
Hf       3.90515150       4.56584072       0.39427458      -3.25771295      -0.44189518      -3.96116466
Hf       1.92447850       4.34851331       8.20712518      -0.45594264      -1.42377055      -0.78791282
Hf       2.81197840       1.71293037      10.70277066       3.89459693       2.33512933       0.95506077
Hf       1.99594589       9.31527005       7.44579212       0.48073923       0.30144401       1.43041651
Hf       8.03342104      10.53350304      11.02212634       1.43985391       1.03213057      -1.08671714
Hf       1.04219319       4.18734363       1.91114552      -1.14630955      -1.13184796      -0.59277182
Hf       4.12342327       9.56678234       1.10751464       4.89878011      -1.06596396      -0.09553402
Hf       2.68355753       3.44295013       4.97931020      -1.85557410       1.09714822      -0.31121427
Hf       8.85865891       7.15706918       1.53484770       0.08326649      -6.01815681      -1.53462055
Hf       7.98260306       8.95357500       7.57950788      -0.39347774       0.39312424       0.25399058
Hf       5.20705002       0.52043431       3.53909003       2.75774050      -0.56423441       0.24844897
Hf       6.87629713       3.38998976       2.26697609      -2.38328219       2.81754730       0.53171390
Hf       9.44546588       1.21799973       3.11684104       4.54775871       4.00527419       1.59765489
Hf       5.39839136       6.43118725       7.12178467      -0.81396876      -0.30782910      -0.71249424
Hf       1.94203839      10.89586442       3.89880574      -0.15627666       0.81562703       0.59626524
Hf       3.16851373       6.89373207       5.21089218      -3.37708414       0.11323946       0.86578663
Hf       1.50447676       7.67139777       2.22555863       2.03568812      -2.68241307       1.81642660
Hf      10.85777840       6.23328066       9.93602287      -0.11201090      -0.29962037      -1.92698109
Hf      11.01037883       6.00083942       5.79793229      -0.11734270      -1.62619081       4.23941817
Hf       5.30854691      10.59872130       9.27793722       0.77717619       1.51354788      -0.37880983
Hf      10.49324941       9.33193302       4.95493826      -0.38864098      -0.14065064       0.35722437
Hf       9.54287635       2.98932443       0.29898239      -2.47901801       2.15050694       1.66364119
Hf       7.90323121       0.88590710       6.21240188       0.36757201       2.31451331      -0.31045065
Hf       0.62910180       9.51600558      10.73662288       1.00602299       0.78583499      -1.70025602
Hf       7.88368520       4.09922682       5.87819318      -0.13963507      -1.65034135      -2.28078587
Hf       5.59072415       8.85178888       5.55681984      -1.42027008       2.59957451      -4.54402447
Hf       6.42395023       2.58602365       9.71969601       2.31130102       0.99100913      -0.27909771
Hf       4.46851599       1.13975150       6.49767287      -0.73608328       1.39769933       0.69519398
O        1.16221487      10.94264875       8.81952035      -0.57659974      -2.39831570      -1.39690698
O        0.47092024       0.54279771       3.00067929      -0.01311246       0.73119537       1.35665396
O        4.98648036       2.88657418      10.92870375      -1.68262238       0.34937950       1.07116709
O        1.50754340       0.49235306      11.03153141      -1.90076635      -1.88568092       1.15569573
O        3.84342652       8.15545505       6.62216805       2.13850308       1.30391733       0.51683688
O        5.30317293       7.64157354       1.34355423      -1.47605148      -0.69891615      -0.93648133
O        6.74854138       0.79558336      10.33338830       0.71225943      -1.68852777       0.25168795
O        4.34946054      10.49166850       5.31200219       0.58684454       1.44762007      -0.21922076
O        6.48887226       4.13204794       4.05076228       1.60662786       1.37479991       1.40290867
O        5.63727867       2.00400497       2.51614595       0.06693194       0.42193069      -0.78913172
O        6.08528780      10.58627958       1.77752628       0.03017324      -0.86714230       0.13305673
O        0.65949739       6.18513390       4.10719937       1.75471655       2.64442497      -3.46131230
O        5.04009551       4.77175874       1.76031861       2.56099156       0.10796608       3.63006414
O        2.52162478       3.13247269       1.29007548       1.33962002      -1.60222759      -2.74902478
O        8.76666761       3.06197242       2.51480929       0.77293983      -2.21661167      -0.66643147
O        3.65828754       1.76770913       4.47155820      -1.07695076      -1.93407884      -0.16443799
O        6.34080686       7.59540589       8.37513512       0.21052269       0.20526664       2.11271777
O        5.28139589       1.57538711       8.57157353      -2.25457529      -1.99180270      -3.10879759
O        3.56332535       7.76954433       3.52067897      -2.14016352       0.25871024      -1.49334230
O        9.51845331       8.32210155       3.02294339      -0.14719263       0.77675203       2.88431046
O        1.35238238       7.52194717       6.75624558       0.39875979       1.02830078      -2.61222353
O        9.35613369       1.16816276      10.58680762       0.64458279       1.38109663      -1.00059546
O       10.04634924       4.97949125       0.39996812       2.66305395      -0.70447859      -0.05174211
O        7.45694517       3.49651618       0.33947327       1.63002982      -0.86422303      -1.97101509
O       10.92606652       2.48665794       1.47712348       0.40245282       0.74710332      -0.00261799
O        6.40242655       8.57161485       3.33028143      -1.44161489      -0.99152225       3.86203488
O        9.50645344      10.93746415       4.55650229       0.33908460      -3.20912315       1.72840815
O        7.10926153       0.01228144       4.28087930       0.30693295      -0.30417153      -0.30625141
O        9.30194163       5.30018326       5.20920763      -1.31455720      -0.75762297       1.17632182
O        5.96513516       1.98529424       5.53450887       0.75323405      -2.09651035       2.25956866
O       10.63568958       5.80231715       7.94197823       0.39396729       0.44266241       3.02200219
O        3.77050017      10.53991056       7.88453736       0.29739107      -0.32847901       0.87039978
O        4.35951096       0.09707115      10.94220623      -3.48350689       0.74143804      -0.37241446
O        1.33155491       5.18325521      10.00970729      -0.82186146       0.42075776      -1.83037760
O        5.23643451       6.73638445       4.94127050       0.02180471       0.88523690       3.20654430
O        6.53303880      10.49268749       6.77804983       0.92643648      -1.85606726       1.24775981
O        1.39645039      10.54400774       5.92631528      -0.95390663      -1.65241641      -1.50505504
O        3.68901591      10.49083589       2.87015902      -2.77786733       0.08223505      -1.54866178
O        1.25828701       3.44276696       3.58776961       0.10492646      -0.23207275       1.33938036
O        7.29173229       6.14824171       2.40070685       2.23718121       0.39991224      -0.95093661
O        1.08693298       4.44068598       6.24538816       0.62685857       0.35520953       0.08793128
O        6.58851299       5.10528045       6.82738263       1.76215411      -1.55162481       0.26430161
O        9.11095216       0.17839779       7.82564998      -0.08950608      -0.04860051      -2.30709484
O        0.40307907       2.61331006       8.53153272       1.65777588       3.05586689       0.23823639
O        7.37638538       9.56133350       9.34284981       0.18085004       1.32930588       1.02045132
O        9.05379553       2.20973660       5.10063811      -2.16694496      -0.46302459       0.62453573
O        9.89280046       9.91828525      10.32952204       0.58711944      -0.74166695       0.83325188
O        2.32798987       8.57756108       0.69636371       1.96394948       2.77868984       1.18293038
O        7.84709524       2.80264086       7.90538560      -0.66639346      -0.21045000      -1.72598411
O        8.40790247       6.44798562      10.72321204      -1.19107161       2.67474467       0.02130719
O        3.22827793       5.19990719       4.51468553       1.29840034      -2.36301069      -2.39979494
O        5.03141786       5.73920385      10.27243505      -1.14381459      -0.83669271      -0.94879480
O        3.07180291       3.50648628       9.65566823      -1.52709953      -1.36384440      -1.04540346
O        8.78876643      11.02149822       1.92676418       0.65740526       2.17921482      -2.94745796
O        2.19644394       5.75058726       1.15011392       0.06384330       0.56265445       2.76718980
O        5.33243579       9.05209466      10.52418460      -1.92477617      -0.04105539      -0.47662305
O        0.71868146       9.25323583       3.48102948       2.69603044      -1.39795683       0.08404861
O        7.14713984       7.94529423       6.09195945       0.88927275       0.07550538       1.10201109
O        0.20756613       7.66782296       0.90117832      -4.49837881      -0.08768308      -1.85273352
O        3.75947509       5.46888586       6.97904693      -2.05682231       0.04656876       1.89637986
O        9.73234999       8.49329087       6.68339143       0.59136451       1.03347262      -1.89184677
O        8.03975592       8.71217220       1.01396486      -1.64423082       2.25327405      -1.32606839
O        1.08967028       8.24637448       9.35069740      -0.62019473       0.43216349      -0.22636437
O        3.01939224       2.82872368       6.77841170       0.88453776      -1.94789838       1.86860065
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.34126639 stress="0.0819537646632473 0.007137434688249323 -0.013817827886507133 0.007137434688249323 0.06128914950148797 -0.01399030116842409 -0.013817827886507133 -0.01399030116842409 0.05945487806608744" free_energy=-2696.34126639 pbc="T T T" config_type=quench 
Hf       8.95149969       8.49271606       5.66466571       2.42360160       2.94952705       0.91125458
Hf       6.31840815       0.08863064       3.36281764      -2.22143062       2.02837503      -1.39597316
Hf       7.28135866       1.00918280      11.08032984      -1.04043274      -2.01529190       1.45142719
Hf       5.06322665       9.26287949      10.32014740      -0.77407954       0.52651335       0.11563102
Hf       4.07791207       1.33957334       0.20909739      -2.74894488      -1.99795423       2.12384675
Hf       0.41784068       3.21320087       8.73743185      -0.03406089      -3.22426092      -0.50475319
Hf       9.51547631      10.32964778       1.74886422       2.05147606       2.24235458      -1.81924688
Hf       2.11142987       8.02560555       8.51306591       1.62227758       0.06827865       1.90748190
Hf       6.31229630       3.52515025       1.92374297      -0.61464170       0.49298469      -1.56141746
Hf       9.97042656       2.88328595       1.17401491       3.86586549       1.07287749       0.82360574
Hf       2.57105178       9.60054292       2.00448647       0.33825374       2.21807980      -0.64098767
Hf      10.52065156       1.41984645       5.75988715       3.02705411      -0.42119475      -1.89780071
Hf       1.51670555       5.76658457       2.22969203       1.89331862      -2.79142347       3.37183706
Hf      10.97832279       6.35746273       6.35392758       2.33992337      -0.38114600      -1.66346644
Hf       2.05635199       2.35924374       3.04711962       0.73548180      -2.03570434       6.16579466
Hf       8.98777910       6.50208439       1.81676736       3.18448587       0.77950441      -1.64619685
Hf       8.85968512       3.89378631       4.01785619       3.39776248      -2.07712358       1.49205967
Hf       6.51811746       6.05563662       8.94982026      -2.00692777      -0.30373440      -2.12296044
Hf       3.59600007      10.87412304       5.46024875      -3.22433797       3.49681359      -2.15716200
Hf       6.47979752       6.02012574       4.39110315       0.68062038       0.48173656       5.10373630
Hf       5.17931575       6.73163227       1.21428453      -0.95443475       0.92435756       0.40294904
Hf       3.37151739       4.74870668      10.16190242       2.54402105      -1.87627611       1.58278810
Hf       2.84769954       4.93473491       5.92911423       0.97730024       0.93796116      -2.80280035
Hf       0.64803146      10.64475421      10.33443028      -1.83992393      -4.33799392       0.63776085
Hf       2.11855859       7.97762573       4.65739216      -0.89542896      -2.64750670       1.88206647
Hf      10.38900156       6.35172954       9.59767566       1.22830122      -0.23019915       2.76650024
Hf       5.99961372       2.56571368       5.45254611      -2.16070478       3.11299195       0.44234026
Hf       8.42428365       9.46546307       9.63864660       3.88038181      -2.27053709      -1.04101527
Hf       8.45560405       4.12393787       7.25305947      -1.95368770      -2.94795062      -2.47114760
Hf       5.38389611       8.59801856       6.71921587      -1.80734891      -0.64667006       3.35616561
Hf       7.42514182       0.26731567       7.38884331      -1.27389700      -0.70804701      -2.20940247
Hf       4.76816161       2.59465887       8.61824712      -2.14433782      -4.45618421      -5.55653815
O       10.70684230       9.59163069       8.88130510      -1.19021322      -0.31887078       1.25656960
O        9.73615027      10.57093505       5.63077073      -0.29728394       0.81865420      -1.39675016
O        1.02328074       1.11902278       9.71641722      -0.22519437       6.02835035      -1.06253890
O        6.58324975       5.15853927       6.92587019       0.01223794       2.97813587       3.08997294
O        1.11143399       6.93044677       9.93351337       0.05750137       0.38190063      -1.28010773
O        3.29605500       5.28976498       1.25804621      -1.38259319       2.13091094      -1.61025558
O        5.14670601       4.16983683       9.35758898       2.03349004       2.19392009      -0.35474316
O        7.72609255       0.29148746       1.92364689       4.31908797      -3.91033140       0.90042490
O        7.61654770       2.43370035       2.91966665      -0.62747624       2.33304203       2.91934390
O        9.80003465       4.65633851       2.41394130      -0.68338839      -3.74013657      -1.06820731
O        0.88844825       9.96798305       1.39974396      -1.06987845      -0.20090368      -1.62868338
O       10.56089364       0.94694721       1.61127776      -1.16701615       3.46678101       1.02428823
O        6.93751207       9.81521401      10.81634984       1.15486712       2.57960488       0.00375531
O        1.50518308       1.17219463       4.69522027       0.24651751      -0.06734649      -0.26865838
O        9.73726190      10.91006988      10.88161930      -4.20017588      -2.46990470       0.67811561
O        4.31967463       3.76733290       6.24442515       0.87135650      -1.20721169      -0.19479609
O        9.56272326       2.97657992       8.50120621       0.55669890       0.90857748      -1.41041447
O        6.72652942       8.02928454       9.08689267       0.76263876      -0.57689207      -0.51322500
O        2.00525555       7.76165875       2.61455954       1.61333822      -1.19658066       0.28461465
O        7.01423248       4.22577865       4.97029578       0.42420035       0.64158028      -3.04128169
O        2.80260121       4.45423167       8.32889194      -0.54262489       0.41448082       0.17468293
O        5.65966072      10.30006924       7.85059929       1.81888632      -2.35682393      -2.53195169
O        8.43955964       6.12835215       3.65177961      -2.91603036       0.83657538       2.63273553
O        7.52898381       5.23005009       1.24047865      -2.29359810       0.34376035       0.05526566
O        7.95861832       2.79540051       0.69185111      -0.06882136      -1.39102617      -2.61435037
O        4.06518933       8.05897770       0.21834807      -3.37604075      -1.91772191       0.07524350
O        2.15189698       9.83849798       3.98167220       1.25417623      -0.11629804      -0.49812300
O        5.47556529       5.46738780       2.96694337      -0.51863600      -1.16566282      -3.22105694
O        0.53023481       5.24115248       8.16072284      -4.22466106      -0.30078244      -0.88416431
O        4.60805547       3.09314898       0.64142967       4.38434376       4.02006838       3.11539514
O       10.73077095       4.13087822      10.56538724      -0.28834510      -0.06140639       0.02202304
O        5.39523897       0.90292129       9.62800661       0.74004021       2.64696530       2.56751736
O        3.69259271      10.57269757       0.00406186       0.86454880      -2.98641132       0.55953110
O        3.20758509       2.56833858       9.96143680      -0.31729988       1.22185155      -1.01046983
O        9.90439424       4.81051042       5.64152969      -1.62082517       0.71944707       2.05389577
O        8.46756026       2.47495664       5.83567098       2.52805546      -0.45161076      -0.12758297
O        3.24329446       9.17998359       6.29737119       1.48894606      -1.50057895       0.72439824
O        3.92962597       0.84494638       6.93629448       0.88273774       1.19968667      -0.55449484
O        1.44640322       5.93560572       4.54907700      -1.67523175       3.15069452       0.67964188
O       11.06008307       6.37284013       1.47867218      -1.45052956       0.47512617      -1.43170971
O       10.54952411       2.65225202       4.14496083      -2.04471626       0.08643295      -0.00622922
O        8.34034188       5.59327174       8.52252807       3.00226230       1.20000219       3.54024002
O       11.06184004       7.79821661       4.97646727      -1.75353214       1.55537974       0.90370269
O        2.09964693       9.59390137       9.54569452       1.28338307      -1.03727795      -1.32526176
O        9.68123322       7.75063866       7.25291896       1.85725457      -4.26528907      -0.42836963
O        1.13194279       3.36292282       1.88860529      -3.92294784       2.86039230      -4.12916314
O        5.76836231       0.87342917       1.49637414      -2.32981883       1.42797308      -1.28337661
O        4.74995793       2.14071150       3.95469768       1.47308009      -1.56827191      -0.81630627
O        6.62476307       0.75404583       5.52445557       0.10022072      -3.79017928      -2.05340202
O        5.83195967       8.63070405       1.45690503       0.84971018      -2.52119812       1.06531342
O        2.27996130       4.14780388       4.01644133       2.96341693      -2.65202590       0.58606552
O        6.91825063       7.60322605       5.70971095      -0.15147117       2.34646011      -0.43004256
O        7.84891163       0.51466314       9.22903461       1.34025838      -0.59700163      -0.48004429
O        5.25652156       5.87408267      10.58237078       0.59206188       1.94070283       0.95172671
O        2.84499189       0.93661056       1.96510722       1.40759514      -1.01629107      -1.54400941
O        6.64128142       2.76122329       7.33838522      -0.65078086      -2.17540878       3.47434338
O        4.92627275       9.78992270       3.97821880       1.64303190       2.55536542       1.26526915
O        9.45792559       8.47267233       2.20135818      -1.30388823       0.05634887       1.79211479
O        9.34069342       7.81769420      10.90524272      -0.80332767      -1.69433391      -3.24912188
O        3.98510328       6.60446087       5.10907717       0.35311932       0.33481316       0.81982975
O        1.84855382       6.90367441       6.82640707      -0.82906774       0.56870349      -0.73120818
O        4.29136434       7.69716569       8.58012955      -0.55507792       1.23640961      -1.81312336
O        8.33818938       9.53920314       7.20146798      -3.76664878       2.78840844       2.23700956
O        0.83690896       1.77157872       7.16846425      -3.12742799       2.84311484       0.49381668
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.61204069 stress="0.07254252587456056 -0.0043692771939866275 -0.008642631935975883 -0.0043692771939866275 0.049136534810182646 0.006344435431172658 -0.008642631935975883 0.006344435431172658 0.037199962323904115" free_energy=-2691.61557596 pbc="T T T" config_type=quench 
Hf       9.31509155       9.29281535       5.52696618       1.15332175       5.84193152      -4.59594709
Hf       6.00413376       0.24779343       3.17943985       2.81007358       3.44766081       1.62032568
Hf       6.82019971       0.24414210      10.89704847      -0.83584632       6.89687552       5.90108242
Hf       4.75153629       9.10760984      10.18636478      -3.14325696      -1.05067681       0.09546153
Hf       3.93012469       2.26388701       0.42236961      -7.41030325       0.56460002      -4.46094569
Hf       0.99283272       2.25183983       8.50074115      -0.31558855       1.88993671       4.48973831
Hf      10.01221623      10.34288379       1.87367096      -2.55840278      -3.73165680      -5.18760113
Hf       2.58140675       8.11682032       8.07563823      -2.55700588      -2.99825690      -2.76171424
Hf       6.39828927       3.85789389       1.74529331      -4.63484774      -4.84457890       1.96751911
Hf      10.39459113       3.01649677       1.29008181       2.83942509      -3.46847939      -3.01945716
Hf       2.90262536      10.09758952       1.64171301      -1.58812520      -1.29314720      -1.73177927
Hf      10.72459013       1.36856196       5.95849605      -0.96044995       6.09035297      -3.72150704
Hf       1.49912266       5.79102305       2.06414249      -0.20991510      -0.39755580      -1.43832501
Hf      10.82858363       6.43146838       6.18114013      -3.36334850       0.27862191       1.00275187
Hf       1.65218150       2.39553191       3.41099105       0.77710357      -0.66622822       4.15201338
Hf       8.23935372       6.36142573       1.64780330       2.24220617       3.03134096       1.98268095
Hf       8.79908975       3.79859687       4.16735544       1.01129072      -0.27077354       5.95775724
Hf       6.87630202       5.33469792       9.69830495      -0.47693592       1.06922888      -3.85297000
Hf       3.29532503      11.06572596       5.13858629      -0.46893055       1.44326842      -0.76523128
Hf       6.46708023       6.47442610       4.35120707      -1.27568816       2.83552509      -0.51814245
Hf       4.78226921       6.73931925       1.42092831       0.29357297       0.64888890       0.38790487
Hf       3.31430922       5.59219321       9.78997257      -0.41159342      -3.63346029      -1.57766452
Hf       3.26816535       5.09047685       5.81316430      -0.24665648      -2.23185125      -1.75814192
Hf       0.64224206       9.96094518       9.79313962      -6.04966439       3.16688524       5.43930547
Hf       1.97027305       8.03151834       4.64669197       1.20337297       0.43330484      -1.42663143
Hf      10.69483921       5.64186491      10.19534810       0.35194391      -0.01844663      -4.07908060
Hf       6.11672938       2.79054991       5.56694478       0.82543299      -2.49883276      -1.43615970
Hf       8.42135363       8.73024893       9.62869016       4.54987534      -0.41366314       0.62043923
Hf       9.00536931       4.05555156       8.02517813       1.14730065      -1.25998376      -2.13633193
Hf       5.66556885       8.98416275       6.81690470      -0.00594114      -1.39019761      -3.53324175
Hf       6.99209179       0.41477760       7.93696291      -2.61745889       0.51332750      -5.33578201
Hf       4.37553270       2.56796237       8.40071466      -2.00054610       0.53207820       0.75897619
O       10.23288941       8.80901265       8.89682001      -0.46186651       0.28235692      -1.60396331
O       10.44069935      10.78603277       6.44706660      -1.70372927      -4.34175619       0.60409205
O        0.13450294       0.80426067       9.87523468       1.96128872      -2.57180582      -3.23221952
O        7.21657647       4.76645351       7.93523860      -0.08757870      -0.19466194       0.60708974
O        1.12520138       6.77623988       9.45436123       2.89226415       0.50359118       0.28620103
O        2.70653417       6.09571131       0.43115489      -1.41033790      -1.15064942       4.27583200
O        4.94061772       4.60290708       9.13519460       0.89806318       0.71836692       1.24756875
O        7.68989957       0.00050761       2.34337216       2.67252843      -0.84403223      -2.27276514
O        6.13267237       2.68703825       3.37189660       2.81484193       2.28216118      -1.37463203
O        9.13184228       4.22938099       2.15287620      -2.84522609       0.02990940      -0.36747662
O        0.86407175      10.05096869       0.91111899       3.27018791      -1.25461023       0.69267396
O       10.62262418       0.83654319       1.38200501       0.55916010      10.42788914       0.70732308
O        6.37780302       9.36067284      11.00115392       1.79204241      -0.70706738       0.65911618
O        1.21278992       0.49163730       4.48416775       2.47897166       1.26403055       0.56026983
O        9.79820904       9.36689042      11.02609068      -2.18018868       1.54936458       2.90940963
O        4.70128412       3.76980496       6.54607465      -1.21330517       0.38227667      -0.48580557
O        9.94491367       2.32108818       7.67986260       1.77115854      -0.36365155      -0.00459621
O        7.41727157       7.15874907       8.91277422      -1.10884174       0.27698603       1.39919602
O        1.82390453       7.58853453       2.67274404      -0.01231780      -0.25655193       1.06261730
O        6.93311510       4.61023174       4.98188978      -0.56190162      -2.80925437       0.25630298
O        2.47549946       4.16852460       8.30957830       1.31488811       1.36290521      -0.44107227
O        5.44556134      10.06518093       8.57450022       1.48050769       1.09542421      -0.60839122
O        8.33524215       6.07117075       3.78876827       2.40921449      -0.70770514      -3.41030258
O        6.73195049       5.52885732       0.71001913       0.12357649       0.08334343       0.31795709
O        7.71447167       1.86774006       0.25944297      -0.10226657       0.62411050       1.39522151
O        3.73907925       8.51953263       0.80475451       0.66699270      -1.36851488       2.19845943
O        3.00294253       9.68354256       3.61372547      -2.49962619       0.38413347       2.51760127
O        4.98470862       5.23045429       2.83594248       2.34923850       0.45196099      -2.51722028
O       10.37634391       5.66624940       7.93992081       0.58192681      -0.45717239       2.81563926
O        4.33943579       4.12475804       0.55354489       2.37274875       0.49879903       0.86249110
O        0.16737082       3.42842910      10.09054754      -0.83999124       2.94617132       1.47894845
O        5.48069412       1.71053684       9.92891802      -0.17684633      -0.77804207      -1.43193841
O        3.29920795      10.55201184      10.78608831       1.91882141      -0.09865428      -0.33181319
O        2.57128603       2.19961155       9.81379337       2.95818469      -0.05057603      -0.83178263
O        9.12769878       4.91088335       6.15934321       2.61945236      -0.74748114      -4.27730246
O        8.76429130       2.02833804       5.29532756      -0.11651853       2.56993040      -2.06316803
O        3.78735863       9.37506168       6.15512507      -1.31204099      -0.18985710       0.02238051
O        4.00030229       0.93280839       7.54600133       0.23754354       0.70499670      -2.10807735
O        1.33072608       6.13535058       4.84334642      -0.05478110      -2.83916248      -3.05573168
O       11.00231620       5.72115579       0.94782347       0.92291989       0.16796105       2.41098403
O       10.90059772       2.77153439       4.00679545      -2.69217025      -0.31408066       0.60935419
O        8.72769612       3.91281116      10.03398816      -0.83375269       3.82598493       0.05094144
O        0.24750364       8.41717925       5.34315520      -0.99784133       0.11620645       0.03302719
O        1.76351154       9.75486756       8.30040093       1.67058384       0.29583554      -1.35718025
O        8.99157416       7.89068697       6.40352563       0.82974307      -6.69744617       2.71813964
O        0.85411408       3.85855611       2.36546587      -0.73137719       2.28533477      -2.74377666
O        5.14441400       1.34308772       1.27125511       4.67754056      -3.86881708       4.03635483
O        4.53140159       1.17299259       4.22950929      -5.33139111      -0.01401709       1.47506706
O        6.43496865       0.54252547       5.31434918      -0.33288427       0.89579285       0.17236728
O        6.68610163       7.45377023       2.45315861      -0.51684171      -2.11045689      -2.34974018
O        2.84999433       3.69824238       4.48526227      -0.13879320       1.75226983       0.54556661
O        6.48379541       8.42996286       4.92758098       0.26539172      -1.53083271       2.77908959
O        7.93299435      10.96191429       9.43542146       2.48893423      -1.87756629      -0.00556482
O        4.68721184       6.87155872      10.51358527       2.60181315       0.65982806      -0.75349738
O        2.24881284       2.05278674       1.64581463       2.32471878      -1.72156079      -1.14476504
O        6.98526896       2.24587938       7.30046381      -0.87888933       0.53973818       0.82147707
O        5.13987208       9.86543729       2.81863905      -2.17996801      -2.23501452      -2.32250992
O        9.78180498       9.09007794       3.16867845      -0.77677021      -2.00054083       5.15206420
O        9.12891803       6.86363504      10.86174518      -1.69302798      -0.86029000       1.16326102
O        4.50975473       6.72411467       4.70736386      -3.92527382      -2.04013009       2.93386660
O        1.60095355       6.85409679       6.80663369       3.83741177       2.15091533       2.92218973
O        4.51803774       7.71606769       7.93795413      -1.06860457      -0.58426446       1.69563434
O        7.39344522       9.99603932       6.74681896       1.85819902      -0.06057085       2.04500974
O        1.28543714       2.47922732       6.50206440      -0.91032291      -1.99781834       1.61520498
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.5709133 stress="0.0725856544904091 -0.005107947908960026 0.0017654013129886263 -0.005107947908960026 0.045581343187703564 -0.010785830916301434 0.0017654013129886263 -0.010785830916301434 0.05574689544240291" free_energy=-2702.5709133 pbc="T T T" config_type=quench 
Hf       9.38984718       9.63078901       5.62698023       0.85269561      -3.92388640       3.12316389
Hf       6.16333632      11.10288595       3.69535379       1.03117619      -1.92934402      -1.17430636
Hf       7.17104739       0.42681135      11.07049647      -1.75277653      -0.26021617       1.82371729
Hf       4.71049382       8.90297639       9.95733917      -2.43680227      -0.02028140      -2.04457317
Hf       3.69607233       1.20694155      10.88750777       4.77321287      -0.03968219       2.11555492
Hf       0.48925221       2.71413684       9.24016743      -1.89145149      -1.96428436       1.01110569
Hf       9.96867548      10.69482233       2.16266792       0.53679387      -0.18662706      -6.14041750
Hf       2.35925484       8.18042435       7.40000369      -0.70525705       1.62578514       4.20468915
Hf       6.21770155       3.64847094       1.92451326       1.69489990      -3.02947204      -2.81154737
Hf       9.64725983       2.96263493       0.72671665       4.13077295       0.95413736       1.17463785
Hf       3.08915621       9.83771358       2.11126825      -1.43919814       2.50865994      -2.50319308
Hf      11.08809591       1.77402357       5.96275596      -1.76520969       3.88108964      -0.76717555
Hf       1.20524356       5.68976841       2.17540199       0.15064006      -1.03161769      -3.43233795
Hf       0.11242223       6.44539227       6.61436033      -8.39732414       1.49942316       1.98117842
Hf       1.61314924       2.32066777       2.77966511      -0.52685745      -2.54654841       1.97988316
Hf       8.36130031       6.29363989       1.61095475      -1.98750898       1.63810774       0.55356572
Hf       9.34130588       4.36158504       4.31692922       1.37140336      -0.03793476       3.54441748
Hf       7.09430921       5.91361409       9.16294241       0.36627059       1.28815631       2.44703221
Hf       3.07352378       0.55034818       5.76341407       6.97324386      -2.60240355       3.04440514
Hf       6.54897135       6.02716372       4.38725100      -1.53473328       6.15438978       1.13327922
Hf       4.82304822       6.65760429       1.51816251      -0.66731120      -1.74187890      -2.77171409
Hf       3.45041485       5.33088142       9.71547275      -2.01361509       4.13062592       2.29788704
Hf       2.95363539       4.47941368       5.73594728       1.41366337       2.66256141       1.01519341
Hf       0.47839051       9.86666566      10.24711287      -0.45137792      -0.93770840       1.02173995
Hf       2.39274751       7.68911639       4.33170771      -0.78906562      -0.65009154       2.33704772
Hf      10.32781428       6.29335720      10.24586818       0.11316300       1.07363267      -5.60379844
Hf       6.39046478       2.56198948       5.20483809      -1.87182204       1.32730972       3.30501807
Hf       8.04798838       9.06914128       9.43923541       5.21684415      -1.67069625      -0.54829862
Hf       8.83537904       3.91692689       7.71944112       2.11934542       2.89206543      -2.60911509
Hf       5.70550270       8.55263354       6.94136012       0.34196368      -1.39613380      -0.35854562
Hf       6.64661752       0.26984682       8.03769838      -0.78486092       2.25449438      -2.06825068
Hf       4.64111428       3.16398358       8.16408838       0.93129719      -2.68921443      -0.72482123
O       10.58942253       8.23710680       9.49700816      -0.36763156      -0.83945958       0.59481030
O       10.49785853       0.01621946       6.34659270      -0.80472719      -0.04168691      -0.52513013
O        0.34071697       0.67665553       9.86586515       0.96955213       3.72160732      -1.14532229
O        7.52695038       5.48928369       7.40626170       0.65304814      -0.10120039       0.05187896
O        2.00995053       6.58831728       8.90651277       0.24638600      -0.50038494      -0.14833682
O        2.87627541       5.16932577       0.40946194       0.52205034       1.92373386       0.60511564
O        5.92313246       4.42332013       9.17102448      -4.05991252      -1.43909973      -0.32406125
O        7.94430689      10.70552330       2.20748236      -0.85225003       1.80591210       0.56962033
O        6.38686310       1.83455673       3.15182077       1.90499948       2.25227453       1.36240988
O        8.62905516       4.15174778       1.99079550      -0.27845229       0.71519461       0.12423807
O        0.97625761       9.81814547       1.12836621       0.32330894      -0.15466897      -1.14321738
O        0.13874774       1.40378172       1.75375669      -3.78467345       0.24939801       0.39835214
O        6.39461339       9.82634083      10.22597140       1.01965377      -0.22934174       1.31606127
O        1.57202469       1.04691116       4.85126188      -3.19301896       1.28830865      -0.69531302
O        9.47588791       9.98237256       0.06622048      -0.47823620       0.81607807       1.48852753
O        4.88849696       4.00190809       6.06272380      -0.35192230      -2.91428468       1.35406188
O        9.53988802       2.47791331       8.64835336       3.86935902      -0.61934994       1.41263603
O        6.61171833       7.96340550       8.70871570      -0.49924220      -2.59402487       1.07758057
O        2.90026560       6.59685475       2.59869241       1.08555717       1.77629416       1.64428171
O        7.29812304       4.50429034       5.20814732       0.86596229      -3.69743217      -1.67697410
O        2.99418958       4.36579107       8.07721937       2.00572559      -1.74571912      -3.49995486
O        5.14775311      10.12800888       7.87049895       0.74324217       1.48805683       1.30106810
O        8.63369983       6.23342639       3.93502439      -0.24145853      -1.87057459      -1.73453325
O        6.54372810       5.63829799       0.57916597       0.79009197      -0.54803982       2.05036696
O        8.42271684       1.98836909      10.94716023      -1.20905004      -0.34044395       0.92737637
O        4.32262098       8.43367895       1.16639813      -0.77766478       3.27955455       1.19588080
O        1.77711387       9.28741260       3.47433972       1.85331355      -0.71735856      -0.10057726
O        5.54319896       4.98025255       2.99283325      -1.40944895       2.62789582       1.81776817
O       10.66136776       5.53840035       8.25301536      -0.76925507      -1.34830048       1.93777481
O        4.85540283       2.73422678       1.29588553      -1.29298020       0.96997010      -1.18741430
O       11.03962437       4.09746597      10.91230824      -1.01244254      -1.92408047      -1.84970114
O        5.97225767       1.46899642       9.77470946      -0.10168195      -1.13833309      -2.17481077
O        3.65252902      10.54231164      10.18066857       0.31938726      -1.62362075       0.47047727
O        3.29781730       2.96631803      10.25174976      -0.43565002       1.24542956      -3.63944731
O       10.41171306       4.69439954       5.94607088      -1.66654575       0.91424640      -0.29920001
O        8.91895549       2.64117018       6.03265054       0.20797460      -0.03219358      -1.18642436
O        3.24705653       9.46437176       6.12859651       0.70976082       0.70643425      -1.34435664
O        3.64510896       1.17100881       7.59357373      -0.69270541       2.02521194      -1.89070982
O        0.24144178       6.25472481       3.63032968       0.60616532       0.18902771       1.13163722
O       10.67374139       6.47645331       1.01402762      -0.57894338      -0.62164922       1.91307741
O       10.79628978       3.07000695       4.07397661      -1.01966357      -3.04162047      -1.19968195
O        8.72299291       4.80005070       9.73194035      -0.68444999       0.70611347       0.46821421
O        0.76074936       8.54470209       6.15234689       2.01963912      -1.02510333      -0.11256648
O        1.94837694       9.33799021       8.99807765      -0.17282287      -0.96907801      -1.53792171
O        9.67999320       7.75832298       6.52973524      -0.46743612       1.19482172      -1.88599249
O        1.50266870       3.77216084       1.79278784      -0.98901431       1.93684820      -0.91258184
O        5.40431904       0.39050351       0.87845182       1.32723342      -0.66804438       0.57731186
O        4.48343644       1.81375937       4.80014101      -0.06186726      -2.62641374       0.84942672
O        7.02385614       0.00786803       5.63284704      -1.28982365       1.67751201      -2.89153920
O        7.03141239       7.36395798       2.66702985      -1.50263120      -1.88191562      -2.23823507
O        1.83508467       3.68012345       4.33767694       3.61723692       0.60719380       1.09956468
O        6.08798278       8.16730985       5.14374923       0.84668083      -2.26528732      -1.92746882
O        8.22842216      10.99480427       9.12573588      -0.69768735       1.17057818      -0.08322975
O        4.49602955       6.98958607      10.53335187       1.46002124      -1.78051681       0.20999001
O        2.79802951       0.81614947       1.40185825      -1.46540978      -0.67117467       3.48281851
O        6.34477065       2.18559180       7.15781793       0.24374397      -0.49449029       0.57389030
O        4.41141646      10.15353055       3.55781453       0.19609130       0.97575179      -0.18293436
O        9.94966996       9.66062624       3.63740976      -0.41899745      -1.04280326       3.79602902
O        8.50614756       7.25485887      10.51447108      -1.06855067      -1.20706405       1.46736689
O        4.21628971       6.11010804       5.39725441      -1.30981152       0.96762114      -2.31853790
O        1.70851985       6.36316537       5.74155084       6.01600637      -1.79420957      -1.16190062
O        4.27244346       7.57239727       8.02251803       0.12346182       1.09449619      -0.21714330
O        7.79010167       9.29687010       7.11147601      -0.11212247       1.68471105       1.23104256
O        1.04013976       3.03337923       7.44985732      -1.42968629      -2.73372422      -1.82085953
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.52205562 stress="0.02724298571914351 0.008830267385212366 0.008702632206078439 0.008830267385212366 0.08348018615651492 0.006926293634505143 0.008702632206078439 0.006926293634505143 -0.010945172737100523" free_energy=-2690.52205562 pbc="T T T" config_type=quench 
Hf       9.56786332       9.84066148       5.76264766       0.17977791       8.25407941       1.03226440
Hf       6.25471926       9.92636855       4.07063273      -0.66585184       2.01397050       0.58061770
Hf       6.80196981      10.88274759       0.72813595       0.34994020       1.71844598       0.84262057
Hf       5.31942315       9.14525378      10.00081805      -3.14092743      -3.58027921       2.62164753
Hf       3.64485526       1.58713896      10.90242944       2.36615169      -1.76858154       1.45084521
Hf       0.60443873       2.73082048       8.64055931       1.87936466      -0.49357131       6.36736506
Hf       9.61530587       0.10558929       1.94111448      -3.46893263      -4.54808046       7.33447825
Hf       2.22407668       8.88885446       8.04939424       4.58461433      -0.64147789       0.32827115
Hf       6.06983409       3.26422011       2.16821085      -1.74863837       0.34537409      -1.43273064
Hf      10.06329723       2.70292704       1.00585658      -0.58764949       7.50067933      -5.61735920
Hf       2.93514158      10.22548289       2.20104007      -2.46049769      -2.09396317      -4.71950255
Hf      10.73222979       1.89626073       5.67429127      -1.95690980      -5.58298306       4.11267068
Hf       1.14085946       5.89381161       1.77866779       2.85451089      -2.27754555       6.61607935
Hf      10.92267810       6.95758435       6.71590498       1.40386493      -1.14070483      -3.07786326
Hf       1.58352694       1.98225992       3.40839315       2.55887385       4.66825142      -4.91938130
Hf       8.12273901       6.33544755       1.40671718      -1.47684957       1.21772468       2.73455555
Hf       9.71236591       4.62678208       3.79985556      -1.13415094       5.32388474       2.75639878
Hf       6.20321307       5.70479249       9.99436010      -2.00195293       0.66949407       1.14530660
Hf       3.43469989      10.82404381       5.39171582       2.98573993       0.17407262       2.17202398
Hf       6.25871925       6.33981631       4.28433103      -1.13788782      -1.23036697      -0.25943372
Hf       4.12728198       6.74344597       1.36869369       0.46806909       0.56491980      -0.69573541
Hf       3.05954024       5.45575748       8.84110601       0.09588567       1.46426981       3.74749360
Hf       3.56289428       4.50788192       5.41815863       0.68259829       3.80004683      -0.49228563
Hf       0.43941290      10.29122587      10.55047846       6.92405528      -2.77589559      -2.69368887
Hf       2.18785260       7.41709218       4.40322409      -1.37253871       0.81702052       0.32294911
Hf      10.67181159       6.08877041      10.20628266      -4.35592627      -0.65081339      -5.62264979
Hf       7.00830513       2.62858950       5.12912979      -0.53324400      -2.49642121      -0.74305890
Hf       8.45770968       8.96826585       9.81924810       1.18379372      -4.19946864       3.75870270
Hf       8.58605223       4.36739898       7.38174503       1.63299322       2.33894881      -0.81226293
Hf       5.50253258       7.90557831       7.06431159       2.56962731      -0.56931872      -1.45700535
Hf       7.11795540       0.09769216       7.89841138      -2.89536207      -0.06567579      -0.10490946
Hf       4.94095572       2.71417250       7.89992932      -1.44602834      -0.75315798      -2.39640802
O       10.39501888       8.54983814       9.47309018       0.36437968       0.91609467       0.80014592
O       10.73816392      10.93315493       6.71314557       0.22912139       3.01152954       1.35162971
O        0.76972358       1.04312232       9.99681006      -1.87137048       3.84004578       1.06952570
O        5.96269720       5.80434736       6.36114361       0.80388118       2.55447030      -2.29165151
O        1.86339818       7.24500261       8.88854989      -2.15632719      -2.86347006       0.66109728
O        2.65350627       5.76942062       0.51529792       5.24982379      -1.61404472       2.05532117
O        4.60682999       4.51192745       9.89744790      -0.17092136       0.49169877      -1.98235232
O        7.61314528      10.01200175       2.28968726       1.25006752       2.23978286       2.37395134
O        6.68930833       1.34873716       3.33653022       0.83408463       4.15903093       1.31789935
O        8.63952899       4.00737359       1.50065460       1.12763286       0.00075196       2.63307923
O        1.68034984       9.37526517       0.81270518      -2.00299122       2.78786568      -1.49087567
O       10.86474529       1.47407295       2.14517945       2.31611753      -0.28555506       2.16105555
O        6.58540525       8.87938519       0.38097215       0.51910855       2.40690538      -2.01686957
O        1.79578806       1.06376496       5.01018875      -0.20115595      -0.58920569       0.70324150
O       10.03634937      10.20986513       0.50441879      -3.75649381      -1.95083423      -0.29989266
O        5.29673031       3.35014588       5.45714535      -0.20657510      -0.12297893       0.42141721
O       10.12225314       3.12061978       7.59668735       0.92916453      -1.09194809      -0.86004965
O        6.80147742       7.52690362       9.31253097      -0.22145378       3.02633513      -2.10755308
O        2.49467003       7.41834399       2.44456204       0.29255720      -2.23596183       0.94331590
O        7.55921168       4.64795532       4.18600075      -0.62263383      -1.22597894      -1.61766674
O        3.92341727       4.55615930       7.39161938      -0.23510579      -3.26131559      -0.16724650
O        5.48502900       9.81855711       8.23488477       2.04867249      -0.12843688      -2.32635579
O        9.60291024       6.49225413       2.99056235      -3.06669476      -3.83801347      -3.15849519
O        6.40392116       5.31629675       0.85414274       2.74259960      -0.74311998      -2.13384038
O        8.56075460       1.26052660       0.90930670       0.07169735       1.14410701      -0.54364801
O        4.08901258       8.82542438       1.44584474       1.95967523       0.21597165      -0.95370261
O        1.95050667       9.73832676       3.73661152      -0.04306587      -0.89080389       2.15431346
O        5.28400268       5.50328211       2.69872056      -0.80803612      -1.13744540       2.31695207
O        9.93101832       6.03308595       8.14118160       0.39487370      -0.86381231       0.57424546
O        4.36859236       2.97602000       1.71113186      -0.36597051       0.60644531      -0.65766404
O       10.07155846       4.05578204      10.31981629       1.35344617       0.44780019       1.32785321
O        5.08351174       1.95743501       9.58120218      -0.15584186       0.99072875      -1.28746435
O        4.06298940      10.91812618      10.00067154      -0.07093784      -0.34200823       3.43468932
O        1.80208372       4.12682224       9.71902956      -1.33871052      -0.14229565      -2.48117502
O        9.52573321       5.83365999       5.58896274       0.92087047      -2.69754415       0.77170711
O        8.85704523       3.27707281       5.63775839       1.36034428      -1.89527194      -2.70222243
O        4.17719503       8.98448931       6.07414498      -2.84247646       1.62345929      -0.30746976
O        4.02128826       0.94087146       6.94851039       0.85959390       1.85414818       0.75082048
O        0.53312362       6.55035922       3.69111776       3.05818153      -0.94930730       1.02286092
O        0.88991498       6.58900582       0.18934534      -4.99489045       4.46463180      -3.30495561
O        0.19608353       3.07882589       4.37165011      -1.05873886       1.62639445      -1.05825870
O        7.20011387       5.04429754       8.52114453       1.41551400      -2.38207924      -0.74898620
O        1.24409577       8.86661036       6.54638044      -1.60524640      -2.16949036      -3.04992087
O        1.58440654      10.35755631       8.91169292      -0.41351225      -0.99589157       0.29131007
O       10.13183471       8.23880223       5.39567827       1.85293386      -6.60871675       0.10093344
O        0.93044196       3.83798634       2.01793974      -3.04768609       0.32571109      -0.58809779
O        5.62836887       1.30076912       0.78751562      -0.44080284      -1.04089173      -0.07260493
O        5.59814178       0.14686391       5.42796090       0.79210972      -1.11327784      -1.30402673
O        7.88390991      10.61327520       6.33235358      -1.53512166       1.03747203      -3.86268073
O        6.87176310       7.51165284       2.51096335       1.53151982      -2.31696436       0.42808393
O        3.02020009       3.51646250       3.94875012      -2.55723058      -2.49483735      -0.40558119
O        6.44682468       8.19847063       5.10445595       0.10760261       1.25249026      -0.49836457
O        7.43203329      10.81160942       9.90889918      -0.61101209       1.25042129       1.91869121
O        4.72138161       7.04648001      10.49927972      -0.72531094       1.64320610       0.59152090
O        2.20989266       1.16835125       1.43557351       2.22304314      -1.20556802       1.55177330
O        7.36295799       2.28474880       7.33128537      -2.74110318      -0.22182208      -0.10103322
O        4.32898374      10.32101900       3.55799403       2.81016767       0.48076699       1.31416776
O       10.07336530       0.18779709       4.43771409      -0.93294010       2.04717227      -2.40679440
O        8.77420031       7.01093836      10.70009634       1.00020447      -2.22528259       2.65007822
O        3.93197552       6.41456660       4.62065836      -0.31470631      -0.70593963       0.53881454
O        1.70387474       5.95536921       6.09781127      -0.91851571       0.49232307       0.02084615
O        4.14455552       7.10248025       7.92703157      -1.74746600      -0.29072954       1.58841246
O        8.21082316       9.62064030       8.20324926       1.37343908      -1.06654278      -4.00422729
O        2.00702351       2.24409565       7.64067484      -0.34789510       0.76674814      -1.92804153
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.75891107 stress="0.07686546911320404 -0.010189132027059972 0.0021266328104941976 -0.010189132027059972 0.07956701802098846 -0.00953892149067115 0.0021266328104941976 -0.00953892149067115 0.0880408314905802" free_energy=-2709.75891107 pbc="T T T" config_type=quench 
Hf      10.32323093       0.64614787       8.98505823       0.63706545      -0.29032758       0.00279486
Hf       5.88382207       6.69054392       2.51120983      -0.18459509      -0.59781576      -0.11570907
Hf       8.14925768       9.20500743       3.36869211       0.53133719      -2.57685775      -0.43148545
Hf       5.97124367       8.01956468       9.43585487      -1.63349787      -1.45394759       0.20777706
Hf       3.89105623       4.96372642      10.89516799       3.59527411      -3.91712137       2.87089924
Hf       1.33985269       3.83737154       8.03817500       2.05206883      -0.38245867       1.31582848
Hf       1.71164758       2.08570149       0.16999971      -0.08295268      -0.82494242       2.43211954
Hf       3.16946708       8.92035802       7.08328312      -2.11101884       1.36159777      -0.00745818
Hf       7.94016206      10.45987359       0.24149399      -1.32693145       0.04770124       0.67364012
Hf       0.77901735       4.24686336       2.40581613       1.07509811       2.19866506      -2.10397296
Hf       4.35083131       9.73375541       1.00315649       2.06419345      -2.32576214       0.55328539
Hf       1.18907709       2.86828598       5.19872725       0.44942432       0.11597072      -1.64856632
Hf       9.22473582       7.00240378       0.57746365       0.35153603       0.06378982       4.43965414
Hf       9.70023641       8.69329253       8.65335946       0.02292881      -1.61700854      -2.88079722
Hf       5.13930771       0.57416598       3.34957796       3.65823597       3.63144273       4.22231249
Hf       6.35283806       3.76797424       1.64230892      -1.17862038      -2.53496392       0.05246769
Hf       9.74234197       1.38608464       2.92427900      -2.05532595       0.16238975       1.88487340
Hf       5.27894882       5.72454543       7.26562259       0.46065746      -0.85110144       3.62864224
Hf       2.00950768      10.91726669       3.92318602       0.54109318       1.84978718      -1.94013875
Hf       3.03772122       5.93356463       5.05874981       2.68448662       3.54270618       0.74623979
Hf       1.71615018       7.44545213       2.63861237      -0.34071698      -1.37379792      -0.98143452
Hf       1.23101371       6.70002241       9.52804310      -6.60649833       1.56269645      -0.33292846
Hf      10.41250268       6.17216969       5.47579077      -2.67065917      -1.81138098      -3.25017885
Hf       4.46506659       0.93932276      10.05371466       3.72440588       0.61907663      -5.73867802
Hf      11.04984350       9.57429394       5.59611945      -1.80343916       0.54734129       1.50560903
Hf       9.45966168       3.68482809       0.02276315      -2.18699408      -3.81120610       1.99508980
Hf       7.53022695       0.44798725       6.16104897      -1.26370326      -0.69515850       0.24452415
Hf       0.80554480       9.78114642       0.56065806       0.13141543       0.64509970      -1.29279762
Hf       7.28798777       3.58035276       5.09891502       0.63104741      -0.05575159      -2.58558483
Hf       5.96543317       8.87021137       5.94475721       2.54158354      -1.52190451       1.22630398
Hf       6.96286691       2.56754462       9.13981227      -2.43550286      -3.18013677      -2.20733392
Hf       4.00409491       0.95731618       6.76875938       3.14979894       2.64614887      -1.16061562
O        1.13867275      11.08705104      10.02191198      -1.73969039       0.19482922       2.51164720
O        0.31440778       1.06344995       4.29937110       2.00500808      -0.88852697      -0.15334662
O        5.10290802       3.27686221      10.67994231       0.48812036       0.64662162       1.15154598
O        1.23038492      11.10283730       1.82889408       0.31734418       0.88549754       0.97713117
O        4.71101275       7.75457435       7.69499386      -5.76457881       3.61763484       1.18044433
O        5.75457981       7.95468186       0.90083999      -2.52793144       0.25075760       1.45815127
O        6.56483792       0.87186625      10.27665786       0.21370439       0.05990581       0.40249891
O        4.11122558       9.71110255       5.59474614      -0.47190678      -0.62043009       0.88190235
O        6.62871374       4.58034097       3.38841229       0.07949108      -0.30982548       1.40601943
O        5.30290180       2.03760171       2.16683075       2.15888841       2.63953639       0.46974846
O        6.08269711      10.57255495       2.00964419       1.89746987      -1.48460413      -3.20948696
O        0.68371517       5.95382573       3.69110299       0.25653972       0.75419932       2.25049783
O        4.75023572       5.04312360       1.89145067       1.44664857       0.89904896      -3.12989653
O        2.37101568       3.30516162       1.59600110      -1.40826597      -0.56359965       0.60030381
O        8.47221259       2.58754347       1.85184894       0.23693955       1.63955657      -1.51533307
O        3.24107331       1.16915043       4.61439257       0.20992454      -0.08816174       0.85172874
O        6.69314416       7.46416630       7.72593583       4.11222898      -0.91395483       0.03931371
O        4.92386733       2.38824891       8.37802981       0.51126287      -2.76915962       0.18943628
O        3.61655519       6.82746083       3.30441409      -0.10465760       0.79769186       1.66635590
O        9.63346578       7.44243736       3.60238416      -1.04446668       1.34261098       2.19731555
O        2.28880433       7.50310381       6.09945716      -0.51078142      -0.66626336      -0.13432957
O        9.31555662       1.99089569      10.16747266       0.07744119      -2.96601724      -0.43000194
O       10.57583908       5.00147156       0.84080232      -0.24780714       3.19178903       0.81669539
O        7.80362047       3.89130792      10.08502695       0.78480504       3.39132146       1.81513032
O       11.07479103       2.67583467       1.10643944       0.00542597      -1.34850164       0.52909110
O        6.70172851       7.94535476       4.10633888      -0.55831285      -1.12940493      -1.44201823
O        9.39018106      10.40494200       4.13197996       1.77742453       0.96878115       1.98894179
O        6.46058274      10.27845470       4.65724166       1.69756029       2.13158922      -0.91432726
O        8.78860460       4.76133567       5.34718796       2.40234267       2.76459955       0.69958839
O        5.85683511       1.78454227       5.34619962       0.48686602      -1.18503372       0.36760186
O        0.12419795       5.39554176       8.57995428       2.70226689      -0.52656420       1.81507197
O        3.26402551       0.13494879       8.22454379      -0.01156042      -1.03034055       2.42905908
O        3.73675570       1.08450390       0.64851185      -2.62834589      -2.21463482      -0.74704740
O        2.88411356       6.18430030       9.99589747      -0.18219921       2.44213535      -1.54962139
O        5.06092386       6.62835020       5.63705496      -1.84064763      -0.67091146      -2.37817216
O        5.67081610      10.85485949       7.27040688       1.60194737       0.21732602      -1.82804008
O        1.61954777      10.32593802       6.40919118      -0.64226113      -0.95864261      -2.70990226
O        3.91543784      10.38399835       2.87590487      -4.96223025      -2.07889481      -0.90482461
O       10.68389887       3.44655603       4.20071271       1.99629553       0.10324275      -3.45447150
O        7.61730778       5.73761127       1.30815231       0.47566062       1.04753853      -0.93375132
O        0.42470416       4.69806653       6.38854443       1.40478649      -1.81259563      -1.16092507
O        6.46959972       4.27296040       6.63101009      -1.21499521       0.69526440       2.33767221
O       10.21853711      10.59739041       7.19666025       0.26424755       0.48277837       2.36493018
O        0.33700132       2.05816116       8.86511297       2.43074036       4.06042612      -1.83939141
O        7.51298006       9.13981883       9.98263259       0.50029268      -1.50727017      -1.16365310
O        8.29174639       1.83158029       4.50867920       1.19381133      -1.38992324      -0.05346995
O        9.73967842       9.75597485      10.26550771       1.61307655       3.18736991       0.48161922
O        2.55742534       8.63990275       1.21314725       1.58497905       2.98295380      -1.96979737
O        8.18933792       1.79546128       7.67407698      -0.97491940      -1.24927050      -0.40488600
O        9.94839928       7.01511163       9.89501649      -1.33281558       1.12358532       0.23197187
O        2.51318672       4.24664432       4.55163515      -1.63565130      -3.58116187      -1.29122871
O        5.36151649       5.96445117       9.75798873       0.08132311       0.97063307      -0.05943655
O        2.26873683       3.50915772      10.15398440       0.19585243       0.98156989      -2.13278689
O        9.22452389      10.87607894       1.66039797       0.52536456       1.92808115       0.37010674
O        1.98541819       5.93668680       1.48790398      -0.83794548      -1.78446056      -0.87782306
O        4.91836507       9.75288722       9.97899336      -1.85727347       1.09015783       2.66180982
O        1.19763245       9.20128090       3.82019552      -1.07659501      -1.65713971       1.56124265
O        8.08157879       9.48348614       6.69175285      -2.07770327       1.33392034      -0.75564431
O        0.19230946       8.05983786       1.30890039      -2.48332211      -0.55915193      -1.40117804
O        3.44196757       4.94748775       7.56653334      -1.03082854       0.66871957      -1.32540211
O       10.52576396       7.93759436       6.69240263      -0.42180786      -1.22588298      -1.80235769
O        8.27230601       8.62704550       1.38006522       0.24172779      -0.49863014      -0.61606948
O        0.69729273       8.49516679       8.81289302       0.59587383      -0.75554438       1.06473019
O        2.35658252       2.58207142       6.76229844      -1.40537626      -0.22994047       1.19493529
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.59234704 stress="0.05697417469768137 -0.00821594068288629 -0.0048508417543375 -0.00821594068288629 0.06333390205090678 0.003414435193336208 -0.0048508417543375 0.003414435193336208 0.038138441946237646" free_energy=-2709.59234704 pbc="T T T" config_type=quench 
Hf      10.40419202       1.01719434       8.50113535       0.28667590      -0.13650187       0.84061188
Hf       5.73253353       6.35315406       2.71950360      -2.16514683      -0.42549612      -0.42235130
Hf       7.67485838       9.21543350       2.83076988      -1.07850713       1.32706959       2.31424138
Hf       5.74655139       7.78995060      10.05308221      -0.27593798      -1.17532901       0.24714722
Hf       4.06041071       4.78851557      10.79804397      -1.01808925       0.59982974      -2.34689368
Hf       1.95223231       4.20447267       8.19035169      -2.07115735       0.56531137       0.18348184
Hf       2.48256731       1.65516328       0.57467126      -3.45257005      -3.60851483      -2.13253951
Hf       2.32027701       9.12319273       7.36732752       0.23201887      -0.41107651      -0.99396950
Hf       7.97005616       0.07815904       0.51307800       0.98530371      -0.30653577       0.53274576
Hf       0.94559177       4.27872346       2.10718540      -0.57847630       0.87799744      -2.49134598
Hf       4.47532904       9.62004461       1.08896330      -2.04665956       1.21164394      -0.66634578
Hf       1.50048654       3.09520651       4.99902104      -0.30397544       3.03786695      -0.54112895
Hf       9.22648357       6.87208332       0.50602137      -1.41649949      -2.03022187      -1.58650262
Hf       8.71557773       8.79078220       8.56256566      -2.14202185      -1.15669800      -2.89411475
Hf       5.11436396       0.81767018       3.68603691       0.62411993      -0.74878193       0.75859441
Hf       6.34284507       3.51463100       1.45923492      -0.36695589       4.24747817      -1.69699836
Hf       9.58058805       1.72463189       3.47394652       0.69476195      -1.59187648       5.58384104
Hf       6.03542650       5.84305906       7.74163368      -1.91962303       2.57794825      -5.18272206
Hf       1.90173334      10.71225382       3.83034545       1.03091352       1.11296829      -0.44001967
Hf       3.57904997       6.27406189       5.64420190     -10.17006000      -1.04398229      -2.41534954
Hf       1.86944716       7.44613945       2.53707327       4.48342249      -5.91629841      -2.08754316
Hf       1.27807994       6.57518057      10.28679524      -3.82032968       6.69364110       4.24677454
Hf      10.29099306       6.06257463       4.90409807       4.64434101      -0.79175376      -0.59469986
Hf       4.95290816       0.19871887       9.11710044       1.15936324      -6.87922073       6.70721335
Hf      10.38920238       9.27616282       5.51387845      -1.39860997       1.53087062       0.11173242
Hf       9.74775983       3.11656180       0.56393119      -0.11015280      -1.37142059      -1.69203592
Hf       7.62186414       0.40206042       6.10454557       1.00028999      -0.27583487      -1.81090570
Hf       0.21545826      10.15078847      10.68483545       2.82153242      -1.54267086       2.22236369
Hf       7.15414239       4.06545447       5.13521508       2.02709373      -0.37677312       1.28060430
Hf       5.95155393       8.72645764       6.16946027      -0.50377097       0.04380311       1.67680830
Hf       6.91171382       2.70936566       9.00987858       3.38660280      -1.32473520       1.93024824
Hf       3.90791880       0.80251093       6.63062544       0.34220504       0.53566951      -4.80452669
O        1.05353528       0.52236345       9.90889573      -1.52581424       0.39719240      -1.63055875
O        0.59372210       1.52426591       3.77992190       0.69040323      -0.70549183       1.07858863
O        5.64629531       3.37002789      10.66214061       0.05693706       0.09083135      -0.31881196
O        1.52730511      10.99241941       1.39765110       0.15260537       1.08787529      -0.56809003
O        4.61293217       8.18236392       7.62808561       0.27440573       0.31492380      -0.12998788
O        5.64579970       8.00215785       1.09870114       0.48908675      -1.25623264      -0.44103585
O        6.93493305       0.77797237      10.11456572      -1.18333362       1.36675418      -0.72357523
O        3.69519007      10.05870088       5.58357588       2.05295904       0.83769996       1.91690717
O        5.81083885       4.62816262       3.86799828       1.57362900       1.11885452      -0.26537176
O        5.46508635       2.45097256       2.63028260      -2.48856536      -4.13515221       2.81140749
O        6.44130575      10.59486703       1.87590633      -1.63170019       0.50321415      -0.87039954
O        0.31595049       6.05647367       3.17617572       0.46630897      -0.74143870      -1.15494400
O        4.52412703       5.09393192       1.51817950       1.30741251      -0.33251183      -0.69973076
O        2.48362884       2.59191368       2.13318802       0.06876172       2.91182394       1.61669589
O        7.84411568       2.47877680       1.60090890       3.61065639       0.00736203      -1.14556889
O        3.30805198       1.31274677       4.75575154      -0.47584927      -0.35946644      -1.06078153
O        7.13282286       7.35037931       7.81808418       0.93146758       1.84904157      -0.76166096
O        5.28116275       1.80184680       8.38631004      -1.21848008       3.92589244      -2.64232948
O        3.48621163       6.62655114       3.57979650       1.01573085       2.19111342      -1.55209506
O        9.01228344       8.47484171       4.05100153       1.65507756       0.31199874      -0.84480218
O        2.32895022       7.62849547       6.22018872       0.11473392       0.66837127       0.91920078
O        9.72463524       0.97491361       0.09948078       0.50049769       0.14876398      -1.63072770
O       10.50619474       5.02616073       0.65370644      -0.61085636       0.96895925       0.69649327
O        8.79551062       3.24297656       9.98694192      -2.02562418      -0.55218552      -1.01308976
O        0.68834906       2.79521346       0.37007569      -0.42915702       1.19751560       1.68371158
O        6.26167637       8.00901222       3.85459800       0.59500682      -0.07070693      -0.74685400
O        9.66135788       0.23309924       5.04933885      -0.99135143      -0.41818379       0.23291011
O        6.78470093      10.78083584       4.34506357      -0.82060263      -0.98774426       0.03508762
O        8.57615699       5.45785988       5.02685283      -5.80934307      -2.55245988      -0.12303913
O        5.70733864       1.46685581       5.85461852      -0.83027032      -0.26357593      -1.35905398
O        0.38768234       5.89039453       8.94308873      -1.49689734      -4.24581190      -3.82101078
O        3.17951605      10.80333542       8.22894731       1.31676556       1.66751654      -0.86696736
O        4.31149693       0.51811176       0.00417505      -1.55711969       0.33549343      -0.07941059
O        2.76895881       5.95001445       9.57271525       7.70879986      -2.31597799      -1.73138382
O        5.27101104       6.53303002       5.90952868       9.95725013       1.13288025       0.82162512
O        6.04281125      10.49270415       7.32478933      -0.69883774      -0.39999381      -0.51700374
O        1.33284559      10.17420507       5.68056572      -1.79226300      -0.21663278       1.06815949
O        3.77420237      10.50221141       2.87977224       0.86690367       1.11186107       0.12143118
O       10.21487978       3.44178896       2.80967817       1.70106972       1.69429828      -2.06286171
O        7.15638097       5.51878858       1.41126088       0.04671583       0.72480167       2.12603320
O        0.01065243       4.57210007       5.78974437       1.14599290      -2.27953049      -0.99667433
O        6.93979120       4.29157627       7.24455232       0.89542890      -3.71474575      -0.76562739
O       10.22795695      10.04965758       7.34067023       0.67078450       0.88255843       2.08623315
O        0.42514402       2.40365586       8.05847853      -1.24401847      -0.32020415       0.06890082
O        7.04299651       8.98492372       9.80618503       4.49746006       2.46444042      -1.81734906
O        8.09382991       2.26951646       4.94793016      -0.51969125       1.64870465      -0.74808863
O        9.62669183       9.90174613       9.73881782      -0.26382391       1.66671446       0.90263924
O        2.88804769       8.37253310       1.13347250       0.96657400       1.67899391       0.06022103
O        8.08253503       1.16208213       7.87045230       1.74808229       2.03814676       0.70416775
O        8.17577157       6.35323526      10.06796989       2.62483070       2.95999953       1.73124569
O        2.46641006       4.88719717       4.84033643      -2.17357184      -4.70484064      -2.16217665
O        5.76986902       5.68123150       9.49270805      -3.68273607      -0.37203535       5.91410818
O        2.79502319       3.44706930       9.79803232       1.16698951      -0.85940616       1.51662031
O        8.90079013       0.50742767       2.34802672      -1.07379247      -3.97674216      -1.26019942
O        2.15370526       6.00038791       0.97527838      -1.89276641      -4.01235672       0.87865238
O        4.62922515       9.31361894      10.05825203      -1.06417722       0.50645688       1.62266694
O        1.28185112       8.76506337       3.54047534      -2.59458358       6.16593786       3.02338720
O        8.25379443       9.27566932       6.33183520      -2.32750354       0.24085363       1.75954289
O       10.88176303       7.76370306       0.10225908      -1.22235174       0.63746964       1.45735050
O        3.32209739       5.03765877       7.18518410       1.93172177       0.54069397       1.29840842
O       10.93490179       7.39704734       6.06482888      -1.51775073       2.76008985       0.36248533
O        8.40238554       9.19209231       0.89585332       0.62291545      -1.71080248       1.92091947
O        1.12321682       8.82365308       9.41638395       1.58236770      -0.01869969      -1.32385741
O        2.42038759       2.91453504       6.53386674       1.27639898      -2.48154493       3.56290313
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.17210322 stress="0.06373092214328734 0.0031240585494879793 -0.011029565736127364 0.0031240585494879793 0.007475604315096995 -0.010269952018014119 -0.011029565736127364 -0.010269952018014119 0.03856373766030178" free_energy=-2694.17210322 pbc="T T T" config_type=quench 
Hf       9.12140600       9.13334966       4.45375460       4.56202854      -1.42898018       1.92245841
Hf       6.86630315       0.24810932       2.92798309      -3.38445177       2.13858715       0.90540356
Hf       9.17591573       2.28804103      11.10114676      -2.23216873      -0.40396888       3.29230968
Hf       7.66803312      10.16050877      10.73116348      -4.56461259      -2.43927381       1.21829186
Hf       4.89685416       1.35346080       0.25552262       1.79399518       2.96983884       3.73131894
Hf       8.68740672       3.54565749       7.67668166       1.44680093      -3.64020806      -0.79523068
Hf       1.43332093       8.99624159       2.08172915       0.72012953      -7.50747491       1.61271365
Hf       2.79939306       9.56253144       8.13711952       0.92905350      -7.17412935       2.87563947
Hf       6.77300474       3.81411411       2.03509988      -1.40802088      -1.99661477      -1.33580746
Hf       1.03186842       4.10379796      10.00406596      -3.39898626      -0.63019488       1.44540484
Hf       4.64951624       9.03094264       1.14761220       4.32705167       0.64312916      -2.30927387
Hf       0.64957139       0.42143226       5.56329356       0.22587239       0.91642478      -0.17861902
Hf       1.17438945       5.61875476       4.22813663      -0.15113819      -1.52144405       0.72564379
Hf       8.65439456       6.68379762       7.22460867       1.49314790       0.30494714      -3.15851509
Hf       1.45037200       1.51510176       2.27092543      -2.06101956       3.85242054       1.70841121
Hf      10.45373831       6.37754700       1.71772921      -1.40604059      -0.65207377       1.30984799
Hf       9.30072936       3.14688320       4.46487221      -0.41525965      -1.48641362      -1.43119238
Hf       7.69729753       6.41876175      10.55543180      -1.97604304       3.23679288      -2.15073926
Hf       3.88158562      10.52530067       3.75625672       2.03181244      -0.69343912       2.30935034
Hf       4.74351198       5.10851403       4.81196182      -1.45281289       0.69383229      -1.27796182
Hf       3.06712303       4.82010509       1.14366308       3.63959669      -2.34896893       3.46248567
Hf       3.85035786       7.05185943      10.11429570       0.65884444       1.45446444      -3.99983062
Hf       2.50810653       3.72727043       6.50219757       0.69283812      -3.82059435      -1.67394602
Hf      11.10520684      10.81560942      10.57692171       1.16033015       0.53638317       0.81209694
Hf       1.54917379       7.94976284       6.12315956      -1.46607367      -3.28076957      -1.31563716
Hf       0.24210889       7.28754847      10.10503913      -1.98540029      -2.73134493      -6.78712777
Hf       5.61701390       2.48253910       5.90070164      -0.49995910      -4.77875486      -1.38637401
Hf       8.85249408      10.56255308       7.67496324      -0.83639244      -0.76584678       0.31460913
Hf       5.91592743       4.42485717       8.55934374       0.71126530      -0.82586589       2.76515890
Hf       5.77689667       8.60063613       6.37855433      -0.15098061      -1.54534705       2.34866660
Hf       5.90040307       0.43969758       8.28671452       1.37586843       2.65963674      -0.78984869
Hf       2.34071939       1.14209083       8.78159439      -1.86277527       1.51883637      -5.53089833
O        9.82691709       9.89106648       9.48531719      -2.48275567      -0.02392677      -2.55657774
O        1.25245097       8.59921527       4.23300645       1.02542860      -0.25456093       0.61508714
O        9.64344400       2.95339291       9.40101654       1.05375550       1.59297251      -0.60341988
O        2.76823916       5.52911823       5.77593221       0.28394812       3.63155086      -1.43833520
O       10.19390192       7.00825748       8.34622380       1.96245466       0.37484999       1.81150665
O        2.54926430       5.51706105      10.39448350      -2.00794258      -0.58327551      -2.08368044
O        3.69884318       1.73923200       9.87503985       1.47463548       1.65642295       1.50846665
O        8.02752479       9.93296000       3.38592245      -1.30814767       2.35103471      -1.97204673
O        7.71445068       1.97457983       3.92154257       0.84464921       1.19741422       1.07910097
O       10.37517441       4.83913450       3.01678312       0.86606995       2.58596343       0.27008350
O        0.32709675       8.62542293       0.21355179       1.40255833       4.81529840       3.18102765
O        1.47124678      10.76470203       1.93558156       0.77987082       1.35004526       0.28393134
O        6.45532861      10.31538766       1.18238877       2.59113944      -1.07048968       0.16094912
O        2.48590297       0.52901211       5.13099650       0.68081348      -1.79159224      -4.57641451
O        9.03527663       0.29594397       0.08866252       0.41263791       1.01535535       0.44006673
O        4.08772334       3.17365368       4.88997458       0.29685575       4.00181110      -0.51788615
O        6.68297723       2.42306846      10.28561097       0.43639343       1.86881858      -2.04403284
O        6.37551801       8.27150572      10.72327657       1.58732364      -0.67141010       1.50610834
O        1.14725043       4.10572076       0.78262559       2.64813505      -1.49594633       1.81645110
O        4.67154253       4.39894652       7.19123663      -1.63951925      -0.35292258      -2.30753569
O        1.15618022       1.47799608       6.99717986      -0.75338889       1.08068251       1.58658274
O        6.84567839      10.09150678       7.52625539       0.74316301      -2.24785278       0.77649498
O        7.57635016       5.35009265       1.06234288       0.51282254       1.30700155      -1.03861109
O        9.44069670       7.42271752      10.98039810      -1.25915289      -1.45178608       0.89617602
O        8.52381797       2.93662320       1.86888701       2.45996986       1.05914576      -2.60183506
O        1.99303964       7.55650359       8.53464323      -1.34822012       0.39801564      -0.40355482
O        3.62095205       8.63709347       2.55654064      -6.80655509      -0.34828494       3.29399228
O        6.49480949       4.59746002       3.90742041      -1.61106201      -0.21480910       0.29645612
O        7.83375282       5.27000582       8.40972897       0.07780432      -2.58206367       2.18200790
O        5.11174561       3.94825351       0.66881572      -1.63849590      -0.09348889       1.29773508
O       10.45800933       5.08079754      10.83781576       1.22265091       2.99082732      -1.03593712
O        5.98196763       0.14963254      10.35091565       0.85449126      -2.21861205      -4.58636180
O        3.85589367      10.79472486       1.30700447       1.12081318       2.50462010      -0.26425237
O        0.79008331       1.46878027       9.84394993      -0.37684013       2.39303111       0.63456779
O        8.89807726       4.74927149       6.20634858       0.13378679       1.11043323      -1.57154097
O        6.83091001       3.07330463       7.25623252       0.75074950       2.28196314       2.15000456
O        4.15542488       9.50148700       5.80098460      -0.48349111      -0.75028370      -1.19519401
O        4.06198319      10.83823284       8.21074041       1.62979167       4.14964252       1.02387644
O        0.03399494       6.42904830       5.86288520       3.14652643       2.51049347      -1.98183844
O        1.22644524       6.89367254       2.09898859      -2.00158825      -2.36463474      -0.31128508
O       10.99311606       1.40811538       3.91218859       1.05144041       1.05397900      -0.37241861
O        5.82010486       6.13015244       9.37140780      -1.88528243      -0.40855534       2.41481434
O        1.55914778       9.75853633       6.70235196      -2.49517425      -0.46464651      -2.39137750
O        1.21171550      10.47392055       8.98180065       1.77486372      -0.36521493       1.56698816
O        8.04632727       7.97712146       5.46277812      -0.70449977      -0.45432199       2.29340119
O        0.00356947       1.17505223       0.96599027      -1.03157442       1.81496271      -0.35160245
O        6.51485356       1.66985014       1.49962094      -1.68823812       0.58088294       0.86998280
O        5.09286838       0.90160862       3.83622448       0.43069119      -0.78146697       0.22470703
O        6.87154339       0.99957135       6.25580712      -3.63736422      -0.60327050      -0.08685578
O        3.97479928       6.62711261       0.86372864       1.53930821       0.81322161       0.39500068
O        1.09498106       3.92041661       4.97670141      -0.45412033      -0.96900848       0.06350212
O        5.80528316       6.73508044       6.25269494      -1.42591795      -1.39783587      -2.08430968
O        8.13060182       0.98450074       8.41235176       0.33865681      -0.46448720       1.23569197
O        2.89596937       8.72396303      10.74875548       2.01479408      -0.12587136       0.79761722
O        3.04776952       2.67365985       2.06578782      -1.46241321      -1.48547607      -1.50014838
O        3.55632848       1.88470427       6.87854094       2.16390347       1.52047618       2.16138864
O        5.62488848       9.45246697       3.27752021      -1.04472722       2.12314563       0.64384540
O        9.98454050       8.40453560       2.88095951       2.12773246      -2.99931403      -1.95937760
O        7.59871156       7.60205611       8.35783014      -0.59443988       2.91017062       1.25511220
O        3.32568508       5.13796316       3.12909527      -0.23204219       1.46536142       1.89434135
O        1.69617254       3.96406943       8.19157317       0.10400420      -0.19830696       0.70710535
O        4.49192137       8.37660285       8.37873658      -0.15167722      -0.41878699      -1.02661905
O        9.77229194      10.56210357       5.94127094       0.81397158      -1.00626846      -0.42389812
O        9.43551110       2.40768029       6.13480343       0.64952610      -1.10440781       1.31396673
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.3892912 stress="0.06141570881921086 0.0035989555490585274 -0.012260831699186408 0.0035989555490585274 0.017469824185815507 -0.0038439874044128857 -0.012260831699186408 -0.0038439874044128857 0.04224149230576515" free_energy=-2689.3892912 pbc="T T T" config_type=quench 
Hf       9.17493473       9.10843434       4.43198834       6.71537202      -4.29756778       2.40794234
Hf       6.82787880       0.46064812       3.43598624      -1.61307944       4.79126540      -4.06370449
Hf       8.66566001       1.99581182      10.36162928      -3.40298913      -1.21161219       5.41852537
Hf       7.10912236      10.30004258      10.79310440       0.19068877       0.28315773      -0.37667094
Hf       4.52304128       1.51532524       0.68017436       1.50663642      -3.29031036       3.21590659
Hf       9.76398450       3.21172648       7.41818149       2.66312118      -2.83345918       2.05804730
Hf       0.44635724       8.35393722       2.07599185       1.95754004       1.24702481       2.94035380
Hf       2.80463763       9.58956005       8.20707020      -0.66407904      -3.05747903      -3.06143243
Hf       6.37309416       4.12549669       1.86455879       2.63260152      -0.56204400      -2.77881383
Hf       0.65203001       3.43634934      11.03287818      -2.41260499       1.82518458       1.63607654
Hf       4.59052001       8.84314155       1.50787196       2.80025165       1.69761525      -1.89783498
Hf       0.44453719       0.43503448       5.66917331      -4.61225448      -1.06231508      -2.46529134
Hf       1.59813483       5.40497027       4.38924466      -2.32598329      -2.95669040      -0.25106761
Hf       9.48939294       6.01122117       6.80874665       0.56537659       4.19278962       1.27036095
Hf       1.18297347       1.39676029       2.03290329      -0.39941598       0.82620974       4.85168790
Hf       9.98880063       5.92829673       1.37305668      -3.09427862      -5.10199311       4.47510270
Hf       9.59533322       3.14806347       4.31771185      -1.29172947      -4.63313924      -1.64861026
Hf       7.37383879       6.98412023      10.78313296      -2.79540050      -0.81002269       3.55928369
Hf       3.57197746      10.91173999       4.36419172      -1.21244652       3.74260155       1.69263777
Hf       4.87004559       5.82809607       5.05229264      -0.36886358      -0.31277412      -0.28491930
Hf       2.88956663       5.38351201       1.31000913       2.01652170       1.10239221       7.29789136
Hf       4.01235181       6.84144870      10.10709767       1.18477890       3.59116206      -0.58972725
Hf       2.47263119       3.07325431       6.56246516       1.07913781      -1.36958735       0.97923012
Hf       0.26465434      10.44503579      10.57276411      -3.68812940       1.59967286       2.30686103
Hf       1.94153201       8.17887131       5.13088720       0.65349014      -0.18334170       4.03503446
Hf       0.13206520       7.44613345       9.92724303       1.56343460      -0.39667270       0.87220609
Hf       5.85601216       3.14344813       4.98896253      -1.69235095      -6.85150363       2.39751642
Hf       8.90944612       9.57533292       7.92131126      -0.00090111       1.44810631      -0.53985568
Hf       6.17221390       4.15863214       8.12103646       3.35315541      -0.65282948       4.11115206
Hf       5.51492799       9.15167585       6.66552019      -3.63880915      -4.83491694      -0.44478311
Hf       6.68531745       0.98591582       7.52115754      -1.45996021       4.48400321       4.86604051
Hf       2.36969879       1.65393924       9.19809019       2.26525243      -3.90864800      -0.31421120
O       10.29419665       9.19272388       9.30713233       1.87183599      -0.86257044       0.80618258
O       11.04993092       9.93454059       4.21262783      -1.78440352      -2.73602096      -0.51111256
O        9.71427538       3.34376058       9.79243275       3.35501736       1.11179275      -3.01171164
O        2.53654734       6.12640214       5.98476559       2.20234869       2.05205592      -3.42084632
O       10.86914248       6.63436396       8.38175123      -2.23314195      -2.35155887      -3.91100169
O        2.31038266       5.20476934      10.73331065      -0.72459763      -0.09140024      -5.31752910
O        3.12288046       2.42977999      10.79240908       0.97898039      -1.01537725       1.81178350
O        7.95481715      10.40925866       4.39431452      -0.82552708       0.31706986      -0.46545252
O        7.59198226       2.40293976       3.70190515       1.53074463       0.56148218       0.75287825
O       10.32216039       4.46963084       3.36326704       1.01411981       2.88011961      -2.14306111
O        1.14883557       8.77162984       0.26477685      -2.01195244      -1.52015809      -1.01711370
O        0.81097287      10.80108695       1.31927047      -2.84699939      -1.83257372      -1.03920656
O        7.27095325       0.55289644       1.14920389      -0.58862872      -0.15655336       2.98255245
O        1.83077967       0.59094047       3.73752922       1.39743541      -1.94505740       3.34294241
O        9.20781127      10.86086003       0.19477264       2.40502820       0.25678053      -2.98700844
O        3.88891783       3.85168086       5.50465243      -0.04540509       3.05563730      -0.34941539
O        5.86107047       2.87146003       9.74180293       0.71312284       0.72389737       0.31802841
O        6.36633476       8.20400300       1.42699327       1.47898181      -0.38597681       0.31143670
O        1.67700729       3.31364544       1.84471000       1.05186240       1.94729241      -2.29162816
O        6.45671559       4.68022818       6.12213112      -2.39746902       1.12206462      -0.95190652
O        1.43961871       1.08897007       7.10579925       3.58767249       2.98359551       1.16395715
O        7.04174026      10.34812625       7.01543308       1.37251262      -5.91792901      -1.37069764
O        7.78428162       5.55941642       1.17815497       2.55696962       0.82674226       0.43637771
O        9.82523454       7.46649241       0.33007320      -0.15814065       1.98801100      -0.65802581
O        7.94791169       2.94663851       0.94306539      -2.19074621       0.68936624      -1.69133519
O        2.46820201       7.88969352       9.30163895      -0.88780893      -0.02509800       0.63756458
O        2.13115559       8.14437809       3.17510375       0.63652328       4.22033982       1.90537348
O        5.97758921       4.52525276       3.69796292      -0.12220740       3.36238366       0.08461490
O        8.02747003       5.31693709       7.97486643       2.88786607       1.62789170      -1.06300257
O        4.98402085       5.53162739       1.35921620      -0.02294332      -2.26312949      -2.49887558
O       10.81670116       5.28049319      10.86011117       1.04730296       0.95899537       0.96135408
O        6.09571020      11.08403660       9.31522995      -2.01821380      -0.01553960      -0.23895348
O        5.40757906      10.61271261       0.56416233      -5.44264959       0.90454835       1.76548724
O        0.73415216       1.73737274      10.00519403      -3.35489599      -0.27554391       1.66191572
O        9.22132130       4.23829823       5.87867113      -0.25492642       1.91490427       0.12191154
O        8.04512590       2.91143008       7.90175959      -5.13390009      -2.09952142       0.25448160
O        3.83283662       8.85784451       5.52469038      -3.49985545       0.63521282      -4.15662713
O        4.14775312      10.59484227       6.95681749       0.53979934      -0.12108172       2.22651948
O        0.17893083       6.35565011       5.33289430      -0.24769197       1.58449734      -0.40049122
O        1.16828494       6.37586423       2.61969559      -2.66733268      -1.94745194      -3.88431758
O       10.96528605       1.72914527       4.11684159      -0.10832555       0.40560650      -0.75791363
O        6.25199317       5.93046467       9.75108482      -3.59274938      -0.97578438      -1.10354908
O        1.39104309       9.31865058       6.76812137       1.96161413       0.16912436      -0.39628592
O        1.62003238      10.81397874       9.24562893       2.55743152      -2.22850132      -0.61953750
O        9.16995940       8.04087099       6.41973031      -1.75401313      -0.77213531      -1.19747732
O       10.41451312       2.71413295       1.17247398       2.70901613      -1.09694603      -1.85619956
O        5.30138386       2.08402805       2.76190762      -0.36160936       0.47650548      -2.52332016
O        3.94518298       1.54420889       5.25547780      -0.63639674      -2.01955189      -1.10782054
O        6.63590511       1.20787002       5.63826156      -0.50200915       0.68517822      -3.60160914
O        3.26310971       7.38611734       0.98205444       0.90075761      -0.43703748      -1.66544760
O        0.72210264       3.84872530       6.30670184       1.24371122      -0.22608859      -0.75216687
O        5.83802064       7.43630708       5.26982299       0.44889967       0.50819646       0.23588085
O        8.21648560       0.44951063       8.74422947       3.72950717      -0.37595842       1.07978771
O        5.15158505       8.52427149      10.59914382      -2.57575443      -3.34005172      -1.60188715
O        2.97593836       0.52934277       1.69951542       3.61035816       1.81855979      -2.05711000
O        5.22688049       2.71657180       7.28285116       0.59357395      -0.94886287      -0.84099417
O        4.99611035      10.27256134       3.27899061       1.93629221       0.00156640      -0.42392205
O        9.85839987       7.51395040       2.99714792       0.07511917       2.41022559      -0.57638989
O        7.70337694       8.25431048       9.51386996       1.69406194       3.93826330      -2.03025812
O        3.42351997       5.10770808       3.15736013      -0.85047144       1.10665884       5.53874130
O        2.59687302       3.34459519       8.69705194      -0.42075908       3.92844562      -5.77605100
O        4.23851782       7.65879888       7.55035709       2.40424662       2.20938041       2.30073027
O       10.10527683      10.34133830       6.66300570      -0.41845314       0.07088187      -0.51298688
O       10.00259179       1.62968181       6.35659413      -0.28681798       2.02590819       0.40481001
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.21565129 stress="0.047761522210822666 -0.0006272719417776691 -0.019330799524796063 -0.0006272719417776691 0.044091833517534755 0.02915523516169885 -0.019330799524796063 0.02915523516169885 0.033537131157968275" free_energy=-2694.21565129 pbc="T T T" config_type=quench 
Hf       8.84160251       8.61520214       4.73129296      -1.92589499       2.53771284      -1.44514706
Hf       7.47019761       0.74373129       3.04553593      -3.79743810      -0.29878128      -1.00727482
Hf       8.41919513       2.06855756      10.49724274      -4.23464009      -2.13284284       1.37740020
Hf       6.45705070      10.41508149      10.44954017       4.27475706       0.46094131       2.26530008
Hf       4.62000846       1.29936825       1.11378487       3.10640233      -0.88857210       3.39492174
Hf       9.63920919       3.07361352       7.69356878       0.50115541      -1.24200168      -1.58659312
Hf       0.41901585       8.66290193       2.19972007      -3.41392409       1.34103144      -1.41042882
Hf       2.42387386       9.02026566       7.81924357       0.59928040       2.55704733       1.91545578
Hf       6.61504977       4.25130043       1.75818088      -1.80109373       0.96173186       2.17638470
Hf       0.45514452       3.32165643       0.14317526      -0.48748731      -0.71991237       1.43290129
Hf       4.87508412       8.88860399       1.88829107       1.62391157      -0.50754852       0.98550164
Hf      10.91107588      11.00620634       5.50290257      -0.01597124       0.45568550       1.68806015
Hf       1.00152070       5.63146650       3.82328593       1.35027504       0.21248519       2.68839414
Hf      10.38152673       5.95364168       6.42525835       0.26538071      -1.05754916      -2.72620987
Hf       0.90491795       1.13819924       2.77247208       3.67673496       3.27203943       1.15266468
Hf       9.52441643       6.30447215       1.71354672      -3.07751950      -1.98503992       2.30199263
Hf       9.66934276       2.96019674       3.85756111      -0.06624527       3.32801828       2.14459544
Hf       6.66446355       7.27936810      10.87680169      -2.28689781      -2.06744493       3.75391527
Hf       4.10601766       0.39297302       4.07504548       2.61647808      -0.03065740       3.59758671
Hf       5.64612603       6.33067626       5.23367932      -4.48910108       0.20153128      -4.41788234
Hf       3.03802100       5.36492235       1.21202607       3.98754392       0.47892287       0.51780410
Hf       3.89652962       6.86735269       9.39032168       0.06069478      -0.44681181       0.50373836
Hf       2.36513199       2.94524886       6.38233373       1.71081114       1.53788769      -0.04854360
Hf       0.14045783      10.78533778      10.84318218      -0.09606141      -0.88144364      -1.26509488
Hf       2.28011702       8.47904653       4.66772648       0.24547730      -4.16857527       3.67002161
Hf       0.44995193       6.59321564       9.89229596       2.69732288       0.65356805       2.32540029
Hf       5.63574873       3.28922585       5.05550690       0.23785504       0.96442493      -0.72616223
Hf       8.83741825       9.04053009       8.34106120      -0.38027369       3.56534808      -5.43414365
Hf       6.63704484       4.36316173       8.47994023      -0.43661516      -2.44813147       0.62429374
Hf       5.30024491       9.19986093       6.38932072       0.64966042       0.51706734      -1.64434794
Hf       6.36828477       0.87888878       7.83843270      -0.25864337       1.03821185       0.90162327
Hf       2.87334017       1.10468425       9.45424616       1.71787224      -0.42355689      -4.26629013
O       10.41411559       9.26155438       9.27704841       1.11765701      -0.03775582       1.33861511
O       10.69370115       9.32383140       4.15427838       0.33238233       2.43617340       1.66900013
O       10.15254655       2.44620460       9.83083222       1.03362561       1.94776764      -1.15573933
O        3.86417967       7.76407372       5.99037171      -0.34596094      -0.94458606      -0.54906297
O       10.92686026       5.67096516       8.29449169      -0.01434376       1.17659951      -1.47595106
O        2.39777249       5.57415659       9.74071196      -2.23941762       0.15863867       3.69982042
O        3.83581629       2.11283417      10.87564075      -1.64231160       0.99255508      -2.85312350
O        7.98364360      10.37762570       4.08720563       2.20123365      -0.90374948       1.02015832
O        7.89204907       3.02631781       3.24017272       3.38133353      -2.20038073       0.54416189
O        9.56945789       5.37442628       3.52839117       2.62648367      -1.39398002      -2.05289710
O        0.61442305       9.01693200       0.32256660       1.86017176       2.59027821      -1.27512300
O        0.59962756      10.82014534       1.80049559       0.28464411      -4.24783485      -2.01769452
O        7.10451412       0.68666129       0.78404911      -1.00835190       0.76344082      -0.20465667
O        1.55658941       0.74144216       4.58752146       0.17445159      -0.58776286       0.79828650
O        9.87155913       0.54018614       0.64655817      -2.56352709       1.67515027      -1.66003890
O        3.80742613       4.54096672       5.85357376       1.77739930       1.08311770      -0.39949393
O        6.26553119       2.40315258       9.58465747       2.33265373       2.06405549      -1.81987453
O        6.83447503       9.34589223       0.95199363      -1.59083773      -4.97745691      -0.56473384
O        2.25988724       3.55863892       1.21183191      -2.24477942       0.55084666      -0.65653122
O        6.70833385       5.94098336       6.56362055       1.80487270      -2.65099547       5.30327241
O        2.66093078       1.30517642       7.51744601       0.11627840      -1.62917762      -0.02472889
O        7.08117827      10.08669028       7.53131414      -3.54233463      -1.20515765      -1.06757740
O        7.27260948       6.32796950       1.59173064       2.74043347       0.56994178      -2.98440115
O       10.96668947       7.21908485       0.82009037      -3.76846017      -1.35166942      -0.96828309
O        7.91561395       3.74886031       0.45506299       1.58943622      -1.56828788      -1.27349282
O        2.13578438       7.95244339       9.37562194      -3.43337417      -2.69605683      -0.36148395
O        2.06278905       9.01791467       2.91115162       2.11618302      -0.17974278      -1.88966798
O        6.36868986       4.87221142       3.95882819      -1.39616733       1.57476814       0.44941454
O        8.65069924       4.58115859       8.84749232      -3.68736559      -0.49835860      -1.64979601
O        4.96860790       4.60124664       0.83924273      -1.88753503      -0.13116084       1.00576899
O       10.52124992       5.05652700       0.04357462       1.93327301      -1.44746148      -0.91426716
O        5.12886754      11.08062974       9.41112638      -2.42553735       2.34818166      -2.79026721
O        4.29230391      10.41367418       0.94342883       0.71062380      -0.14129438      -2.97228498
O        1.17942499       1.42197207      10.29435638      -0.90196916       0.38359295       2.07265349
O        9.26900544       3.99079914       5.69783293      -0.01985284       1.10847917       2.70706444
O        8.06377443       2.07431886       7.77655054       0.14893677       0.94496412      -0.69082879
O        3.87611034       9.43152388       4.50919237       2.08789268       3.83500827      -0.77184350
O        4.69138855      11.04435678       6.29795877       1.46638937      -0.95840364       0.83760036
O        0.60335198       7.19303180       5.06282056      -2.29966019      -2.55572529       1.08542979
O        1.31108521       6.15262724       1.95551466       0.99050962      -0.87091071      -0.55888850
O       10.30964270       0.80434964       3.58819569      -3.22196673       1.78428290       3.47379716
O        5.40884997       5.69177930       9.90033527       4.08927349      -0.64228557      -3.33452545
O        1.28018212       9.58312865       6.29103954      -0.17409057       0.22727179      -0.80101166
O        2.55453920      10.23958484       9.29883722      -0.85452894       1.99140475      -0.41176141
O        9.26986159       7.74277474       6.54689216       0.62993953      -1.51423507       0.89477719
O       10.86556790       2.76621962       2.20026222       0.88713242       1.92090213      -1.92589164
O        5.88480707       2.49592783       2.25897066      -2.59224735      -1.85325310      -1.74705544
O        4.03796101       2.43857816       4.92404339      -5.66065434      -4.53993565      -2.02493556
O        6.11763430       1.49395595       4.35552818       1.47838881      -2.90001007       0.32805792
O        4.55008444       6.80393149       2.00799974      -1.88912529       1.89060581       0.08812610
O        0.56585077       4.40264784       5.34728870       0.70218021       0.34296257       0.25774618
O        6.59718753       8.15575506       4.95490049      -0.26546733      -0.33117977       1.34800089
O        7.93496158       0.24855606       9.34375151      -0.93952837      -0.85342835       2.00421925
O        4.79704915       7.87241276      10.84942353       0.19147250       1.45635721      -0.17064126
O        3.16909731       0.64935668       2.41619566      -0.93243148       2.62136811       0.59993628
O        5.48607254       2.90534856       6.89029700       3.74730921      -0.44795799       4.63146643
O        5.70486935      10.26552992       3.14227419      -1.00830984       2.48112912      -0.45922550
O        9.29567372       7.80360448       3.05657734       0.54355920      -0.94430441      -2.48543559
O        7.39678621       8.13181907       9.35988977       0.25312799       0.35677397       0.70824532
O        2.74724575       6.27039823       4.03789270      -0.24527347       0.89987020       0.00749242
O        2.53388356       3.54289564       8.07768521      -1.03982522       1.38394745       1.30870778
O        4.24303909       8.24605958       8.09923110       2.15209196       1.76994522       0.25669596
O        9.29946690      10.59884815       7.00003923       3.45176111      -1.47791981      -2.54076389
O       10.80803118       1.99476284       6.48756559       0.32832726      -1.43274768      -0.37437324
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.36747125 stress="0.05451052650262215 0.005391335392028709 0.008012000139903677 0.005391335392028709 0.06847790977327935 -0.004091930742770704 0.008012000139903677 -0.004091930742770704 0.03996199714737468" free_energy=-2704.36747125 pbc="T T T" config_type=quench 
Hf      10.09963139       0.25674588       8.50455598      -1.78176105       0.59674994       1.67667379
Hf       4.71589645       8.12229071       2.33844137       2.92831435      -3.85195709       1.26711946
Hf       7.59556650       9.64243289       3.18077640       0.15527110       3.19366574      -5.52107451
Hf       5.50399032       8.14724169      10.33969241       0.77994111      -1.84962725      -1.06343729
Hf       3.03901156       4.54166171       0.60961888       1.87312186      -4.29647639       0.26204824
Hf       0.96941368       4.40905680       8.25577577      -0.57913479      -1.66263679      -0.62855562
Hf       1.13039164       1.67227032      10.92001422      -1.18286877       1.43872043      -0.54692067
Hf       3.72203263       7.36012938       7.06957261       1.30546053      -2.24956756      -3.07012018
Hf       7.51128752       0.20133200      10.71748218       4.27477864      -0.24015175      -1.92006834
Hf       0.87323634       2.56661948       3.15581987      -0.18359494       2.69183323      -1.54287818
Hf       2.75953908      10.50829270       1.47120946      -2.61221389      -1.71553956      -1.52740778
Hf       0.81354934       2.06789712       6.27723872       1.63336144       2.11638094       2.26845142
Hf       9.36452188       7.13701379       3.17390370       4.92825185      -7.52955227      -6.15300253
Hf      10.18862657       7.77014613       7.09160278      -1.30221718       1.42731047       0.55777919
Hf       4.51685602       1.79246173       3.39906905       0.51987419       1.34861063       3.17003717
Hf       6.58827174       4.86640703       1.49752875       0.26849303       0.18830080       1.01363506
Hf       8.55217736       1.61656010       2.77285984       0.22887019       3.33054545      -0.56385443
Hf       6.47905855       5.54118053       7.61923491      -2.11408316       1.39939565      -0.82022342
Hf       3.04043153      10.25785927       4.81744621      -3.31054112       3.34248450       0.21534689
Hf       3.81583432       5.21219985       4.27352210      -0.66711181      -2.41667018      -1.60896582
Hf       1.57369357       7.04860641       1.92862422       0.20471393       2.59063238      -2.17553692
Hf       1.89553597       7.27443742       9.62488399       0.26211654       2.64750888      -0.06334645
Hf       0.63725018       5.91558165       5.37310583      -0.48506729      -2.19776703      -4.04971936
Hf       4.54805479       0.11108145       9.85581707       2.03841189       1.19621030      -6.45767082
Hf      10.88287921      10.35544258       4.70550760       1.26239306      -1.64342827       1.47716356
Hf      10.00819913       4.11139297       0.56789353       0.65904337       2.91866302       0.48788123
Hf       7.31148279       0.89418422       5.61547619      -0.79412113       1.74772763       1.29331186
Hf      10.38086884       8.42271084      10.87823821      -0.29446254       2.20857341       4.96078567
Hf       8.57396662       4.33423631       5.88998723       4.81208519      -2.59297514      -2.16562831
Hf       7.06207512       8.42563542       5.70008140      -0.41430471      -2.05322111       3.56412681
Hf       7.79140956       2.94391886       9.30916676      -1.19391304      -2.20389905       0.84229236
Hf       4.60607535       2.57667556       6.89091357      -3.86484079      -1.10133392      -1.99607111
O        1.16457508       8.88246316       0.16654321      -1.43326095      -1.15013039      -0.19646706
O        1.64238634      10.63516809       6.13836002       0.05770645       1.90550977      -0.73115750
O        2.42340069       3.39100220      10.15585922       0.15180047      -0.36166047       1.07756933
O        4.14194440       9.25159794       0.03351299       0.21300151       1.70852428      -0.24117210
O        3.64195390       8.29758321       8.92968289      -1.26476235      -1.70845608      -0.48657069
O        5.94052485       6.78117289       0.52936621      -0.30599002       3.82719787       0.98854668
O        5.96062112       3.33169673       7.88579772       0.28896024       0.46267143      -0.02774592
O        8.25029272      10.37583097       5.11694354      -1.55178160      -2.18444326       1.81875617
O        3.29560527       6.55440108       2.70807043      -2.09046093      -2.82063807       0.55605051
O        6.92844533       2.91733766       2.44557459      -0.27852550       1.10878100      -1.57998236
O        6.13492006       1.56432127       9.81044527       0.90843199      -0.56918979       2.89759124
O        0.95475015       3.63136723       1.28891375       0.59455308      -0.25830778       0.98712046
O        5.00873968       4.64690201       0.33223392      -1.58368447      -1.94842030       0.46783130
O        3.31764444       3.75572412       2.61699150       1.69903661      -1.43528429      -1.28866918
O        8.06086196       0.12003234       1.50599658      -1.56095701      -0.33443052      -2.20827231
O        2.78269943       1.27634163       4.09292038      -1.44944933       1.07042524      -0.64902430
O        6.06789485       6.45149767       9.19786294      -0.10505305       0.62533380       0.18919228
O        4.59468273       5.42205221       6.82386981      -0.23251229      -0.52193346      -0.78945776
O        0.50840468       6.95620470       3.44511584      -2.85390002      -0.46981103       0.35719025
O        8.57208203       7.93677753       4.50945261      -4.02884700       3.93343140       2.42179886
O        0.17885053       6.09338198       7.25401759      -0.72174348       0.31189380       1.36170286
O        9.24222119       1.73193278       9.71726704      -2.08978119      -0.43390742       1.40798462
O        8.85544021       5.26743990       2.10271834      -0.68129883       2.20265652       0.24359691
O        8.16996674       4.22967145      10.91839565      -1.94290436      -0.80495333      -1.20612347
O        9.85562458       2.31455293       0.92270188      -0.26588421      -2.11101243       1.49169363
O        5.91106594       8.53464079       4.17156359       1.55130962       0.29396604       0.21218277
O        1.33575684       9.75970260       3.68763082       1.53926141       1.52192653      -0.98731802
O        6.84490387       0.71770556       3.61267771      -0.47451995      -1.78963935       0.72217743
O        9.68786211       5.76069743       4.88363692       0.71390163      -0.25569458       0.19532885
O        4.53288387       3.15631249       4.86995706       0.38856724       2.56499588       0.58796154
O       10.99134610       4.03285861       9.81736795      -0.65267256       0.68386655       1.11756857
O        4.47862183       0.22501295       7.83213314      -0.81365949       2.04685272       2.78046884
O        2.97505032       0.43432638      10.80207773      -3.23411000       1.81735522       2.01678248
O        2.39083238       6.09228035       8.11632138      -0.59686353       1.01351717       2.47100505
O        7.16487190       5.19935771       5.25139261      -2.60575394       0.89001045       1.51889184
O        4.93740769       0.99325880       5.47282354       2.42473966      -0.69097859      -0.01756498
O        3.55835302       8.56922376       5.23498344       1.34793103      -2.63640645       2.76631382
O        1.40988301       1.03746821       1.64253740       0.21752820      -0.11857160       0.91714155
O       10.78731701       1.31709054       4.91825588       1.72845572      -2.12479655       0.32023568
O       10.05256771       2.91882072       3.44366344       2.98978444       0.17949288      -2.36991815
O       10.89918953       3.78399698       6.38548245       0.15085131       0.77756230      -0.19977393
O        8.14776340       4.18226445       7.96417957       1.56260691       3.38105476      -3.46397260
O       10.32722225       9.71194105       7.15879638      -1.08617660       2.86976459       1.44844467
O        0.20698166       2.10326471       8.13227814       0.50988890      -2.96853948      -0.76030187
O        8.21666543       7.21740297       6.95670131       0.70350329       0.34565178       0.27240894
O        8.34273375       2.37126615       4.86904981      -1.75586221      -0.06513884       2.40358286
O        8.97240036      10.04908499       9.60920458      -0.59348542      -0.05504582       2.22827317
O        4.12487545      10.62601293       2.74566028      -0.86380061       2.58313722       1.81465643
O        8.10550978       1.16287065       7.79733358      -0.26827553      -0.92484054      -3.38947728
O        5.46994872       5.93471380       2.88008103       1.41709676      -0.89824732       0.86909758
O        1.79955313       4.35951273       4.39648446      -2.51783044      -2.41516892      -1.15884392
O        5.71792754       7.44134250       6.95055081       0.43500973       2.97700612      -1.69639340
O        0.08253646       0.14364654      10.26405031       1.29102040       0.81017240      -1.05262224
O        8.64107191       8.51887852       1.70650974       0.92295420      -1.41250095       1.72660891
O        2.34519544       6.26592439       0.02874159       1.72818452      -0.06062195       0.22140833
O        6.18117290      10.21255667       9.81375894       1.65597254      -4.10233553       1.44458828
O        2.95733292       8.58340201       1.80182315      -3.04838869       0.11911449       1.23337491
O        9.76154798      10.58425159       3.11010274      -0.76659179       0.18888285       1.34248019
O        0.02639971       6.43755512       0.55341449      -1.74294236       2.20761523       0.72342610
O        2.51277897       6.24263720       5.32403561       2.80868977       2.76122650       2.25044555
O        0.10051299       8.28014960       5.51416002      -0.83686471      -2.19502350       0.07380240
O        5.87856894       9.50520897       1.96564926       4.94840569       0.58697118      -1.17355676
O       10.83658839       7.76010771       9.30193329       1.89982916      -1.51718708      -4.86359895
O        2.27603395       3.58673551       7.08170188       2.09534588      -3.21176229      -0.58946809
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.93421347 stress="0.05416164072889211 -0.004452041390067449 0.0029999059764085657 -0.004452041390067449 0.053505072035813346 0.0026505044542964287 0.0029999059764085657 0.0026505044542964287 0.05819161418885685" free_energy=-2709.93421347 pbc="T T T" config_type=quench 
Hf       9.77910566       0.90568059       8.27521926       3.07382669      -5.07964003       1.09146740
Hf       5.48518651       7.76935117       2.67180491      -4.36312354      -3.83138241       0.01944721
Hf       7.71618576       9.91649008       2.90464713       2.14902999       2.09807469       0.00120729
Hf       5.50099143       7.85879543      10.30828582       2.72652708      -1.15394956      -0.22774058
Hf       3.03823382       4.04345650       0.22636094       0.80778724       0.46162687       3.16365241
Hf      10.77894503       4.83769809       8.17642302       2.02429228      -0.86164137      -1.67983811
Hf       0.63309724       1.80814447      10.76057008       1.73601894      -2.05368908       1.56006639
Hf       3.37229480       6.75795423       6.79838346       2.78617704       0.05530483       1.71875970
Hf       7.34746140      10.96068404      10.98523337       5.27434803      -1.97753037       0.83949587
Hf       1.13740762       2.48155720       2.79934474      -0.93355613      -3.16416915      -1.86285379
Hf       2.88256297      10.36693517       1.37806022      -3.79836065      -0.98836122      -0.46824781
Hf       1.32991879       1.98713584       6.13955340      -3.05708014      -1.16655662      -2.16881506
Hf       9.50337014       7.24132051       2.59781159       4.67983353      -1.39902284      -4.01959585
Hf       9.95140494       8.08499432       7.66489839      -0.80017682       3.88757522       1.29744398
Hf       4.97542073       1.73551736       3.62527715       0.43736876      -1.03286380      -0.17780250
Hf       6.34111476       4.62578431       1.61814212       0.46057911      -0.60618131      -2.09829898
Hf       8.71293028       2.02239492       2.93240372      -0.07079668      -0.90740385       2.02083438
Hf       6.57210049       5.74730292       7.43182569      -0.99102477      -1.00935233       4.15491915
Hf       2.95050832      10.21492199       4.86491197      -3.08753258       0.22765420      -1.65808396
Hf       3.19002575       4.28687329       4.13197774       2.63915217      -1.14845363      -0.29471912
Hf       2.13590989       6.95714816       1.78979262      -1.51573999       2.37978361       0.63695345
Hf       2.35890196       7.80676564       9.72817594      -3.52080340      -0.25947746       0.57431455
Hf       0.63257208       6.15449828       5.08164548      -0.29152924       2.98437981       0.48771826
Hf       4.61375789       0.41890144      10.11044943       0.29779076      -0.65616540       1.52194280
Hf      10.84305633      10.35287388       5.14991560       0.83607063       0.44265751      -3.28427248
Hf       9.84688962       4.16149096       0.72188960       0.37710832       0.31461194       2.88477162
Hf       7.33478998       0.31408533       5.70237019      -0.07043931       1.88362661       1.14433145
Hf      10.59897144       9.47602997       0.35444126      -2.01253729      -0.69765806      -1.99181987
Hf       9.00876684       4.42045309       5.35229903      -2.72238877      -1.03265444       0.95229069
Hf       7.12889118       7.91158497       5.46418388      -0.98969127       0.25129852       3.45702635
Hf       7.81786803       2.89211166       9.11309189      -2.69559492       2.55631553      -1.87051711
Hf       4.64016193       2.80578758       7.22856934       0.51307134       1.79917812      -1.16894139
O        1.36314411       8.95908815       0.81464919       2.85092709       0.03470801       1.28466940
O        1.35298573      10.87306539       6.04453801       2.05283111       1.37794207       1.77660524
O        2.56974688       2.63288839      10.22527763      -1.31085465       1.20526065      -0.66596341
O        3.67298462       8.89317423      10.80939528       0.87162395       1.51501623      -0.42639226
O        4.01841911       7.64678401       8.48428100      -1.05543236       0.30167677       2.21880113
O        5.23705041       6.72050877       0.76652476       0.22242592       0.62565777       0.12991272
O        6.41373654       3.53649190       7.75742628       3.90922510       0.72717253       1.20338394
O        7.19553519       9.62290532       6.39390341      -0.85364377       1.02628621      -0.39398748
O        2.76743987       5.28562103       2.61192286      -0.26102218       3.69816771      -3.27453265
O        6.17958432       2.79464843       2.39634542       0.13044763       0.95423621       0.53923459
O        5.72517477       0.68145382       0.63202438      -3.25186054      -0.37724068      -2.22994688
O        0.93422580       3.79410904       1.23548810      -0.01272593       0.40813134      -0.66815397
O        4.97533998       4.11023047       0.26914628      -0.09756604      -0.14682359       0.39004608
O        3.12751524       2.81494796       2.13690344      -0.06680942       0.14917194       1.89514150
O        7.95317537       0.37513488       1.77735468       1.05578128      -0.17499334      -0.58566852
O        2.58690358       1.37168736       4.50437287       0.08851426       1.52645115      -0.29559267
O        6.76701841       6.56832586       9.54689379      -2.25817458       0.21806084      -1.83547740
O        4.62190505       4.90219226       7.79634091      -1.98487720       0.73875062      -1.68633858
O        0.48260443       7.29816658       3.43425993       0.95072919      -1.41063771      -1.49299608
O        7.96034063       7.79882297       3.64714239      -0.63581865       0.25313564      -0.77377616
O       10.33403708       6.51657553       6.74639177       2.58464479      -4.35942357      -0.32379853
O        8.33028214       1.36960539      10.19033922      -0.08566694       0.60008973      -2.52634722
O        8.74710606       5.77225445       1.36266449      -0.26378851       1.73080073       1.67946660
O        8.37986909       4.12359266      10.59538197      -1.93909865      -1.59941744      -1.96677679
O       10.19962700       2.19234420       1.46548382      -0.88297581       0.87228494      -1.39711603
O        5.78419678       9.04680477       4.19143560       1.07286969      -0.47831815      -0.47891168
O        1.39285515       9.75214813       3.87087765       0.63000977       1.04330583       0.52012990
O        6.97109227       0.84279710       3.78473796      -0.93581326      -2.03265810       0.75453240
O       10.15511658       5.63226146       4.38866197      -2.72949430      -0.75274507      -3.22308255
O        4.68931080       3.66522644       5.26920731      -0.79791912      -1.09155778      -0.62465015
O       10.84115752       3.55896804       9.98867489      -0.47108695       0.61872390      -1.40410724
O        5.36302821       1.67979525       8.94536530      -0.30157237       0.51272455      -1.02485485
O        2.72123247       0.48572550      10.94047681       2.18597050      -2.22846687      -0.68895639
O        1.35247079       6.44377903       8.15090824       1.63081383      -0.54044504      -0.42229943
O        7.56405850       5.74722394       5.73623429       0.79981680      -0.06471152      -1.87617191
O        5.29001100       1.26254581       5.58750545       0.68897614      -1.12481206       1.34937597
O        3.17751883       8.37741480       5.77392766      -0.60283878       1.07381101       0.02285780
O        0.94632808       0.76214178       1.48336916       2.07497950       0.45079807       0.65863954
O       10.65574309       1.39794512       4.23924647       0.17842613       0.96416101      -0.50349300
O        9.01404685       3.89355872       2.68408635      -0.45698296      -0.27406799      -0.15022174
O        0.21764398       3.64740630       6.76492178       0.44168908       2.87725572      -0.33346107
O        9.08693577       4.36766378       7.32240257      -1.46384444      -0.53469052       3.97673846
O        9.91957538      10.16483321       7.58683310      -0.23360530       2.31916153      -0.64859894
O        0.44288652       1.58902255       7.90415568      -2.72548423      -1.46870889       0.73482410
O        8.09240417       7.47472843       7.50854632      -0.02355167       0.35327366      -1.08977385
O        7.94139953       2.96306101       4.84624045       1.10036302      -1.43414727      -1.25774046
O        8.62713192       9.32851494      10.68253333       0.35976486       2.11454405       1.19642915
O        3.95124762       0.00479795       2.86221368       0.82356038       0.06949443       1.44646899
O        8.30827996       1.65751982       7.12272647       0.02299504      -1.49926108       1.56211951
O        5.52936704       5.53655485       2.99256512      -0.19047921       2.13170826       1.65107243
O        1.30534314       3.93744035       4.31122913      -1.82181590      -1.88323629       0.29583363
O        5.46437004       6.92910689       6.28183373      -0.19421886       0.81953739      -0.40291106
O       10.66180439       0.24137547      10.15069462       0.69200805       1.47989902      -0.02257510
O        9.74650869       9.69930206       2.22450010      -1.86029122      -2.83304614       1.13623779
O        2.74159031       6.23304119      11.02505892      -1.90469959       0.33875096       0.05106321
O        6.36114783      10.10552819       9.65336689      -5.05564162      -1.05991198      -0.88725362
O        3.28984242       8.41998331       2.44914484       2.47489032      -1.61511908       0.02803340
O        8.87174597      10.38145353       4.61290917      -2.67003101       1.39986651      -0.45624480
O       10.44996936       7.52151720       0.60781815      -0.68179480      -1.28705716       3.58796820
O        2.58461745       5.74187673       5.21732835       0.80514924       1.51363650       1.95282159
O       10.48474115       8.62295720       5.67714575       0.00147569      -2.76440333       1.18357300
O        6.43069531       8.69888610       1.46236987       2.73374620       3.94544376      -1.14813194
O        0.31180310       8.53548851       9.66826090       1.35869210      -0.72939533      -2.58302409
O        2.67909247       2.24991292       7.23556833       5.38952774       1.46026421       1.98825189
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.71611783 stress="0.04558344092771323 0.002352589690216506 0.0022003079274991256 0.002352589690216506 0.034894707171600245 0.012089652650360282 0.0022003079274991256 0.012089652650360282 0.03959402393371886" free_energy=-2694.71611783 pbc="T T T" config_type=quench 
Hf       8.74479261       9.79683972       6.68240598       4.28623084      -1.05311456      -2.54500232
Hf       6.16705407       8.92682663       3.74068027       1.53330517      -3.04098973      -0.05331597
Hf       7.28121282       0.61322945       0.36120544      -2.77402383      -2.01865077      -1.56881340
Hf       4.72628764      10.00743217      10.20654646       2.27743178      -0.96013973       2.12094786
Hf       4.11369564       2.65837786      10.63615431       3.75444404       0.22489655       1.78803422
Hf      10.71339755       2.46081204       8.82749635       2.15406112       0.18604415      -2.27927481
Hf       9.79096935      10.94702095       2.44577675       4.68616707      -5.38666984       5.57719548
Hf       1.94827131       8.92996424       7.81175052      -2.53618003       0.43173421       7.47780080
Hf       6.59943278       3.32397732       2.54858619      -2.10566174      -2.07771178      -3.86505321
Hf      10.51596858       2.68533138       1.08451434      -1.06377638      -3.23396961       0.53916114
Hf       3.30380852      10.02951277       2.05467999       1.77575969       2.43393655      -3.90448598
Hf       0.13928789       1.44617640       5.72318944      -4.14626828       1.23023142       2.42938957
Hf       0.55983189       6.29782171       2.41837504      -2.70959919      -0.17415660      -0.07430041
Hf      10.62415445       6.91432695       5.99302493      -0.99911436       1.92391491      -0.28142902
Hf       2.56666247       2.51888825       2.56925505      -0.72980278      -1.17055461       3.06477490
Hf       7.63787266       6.69101232       1.30698126       2.58194684       0.23110453      -1.45626924
Hf       9.66119005       4.06187778       3.68523929       3.58274355       4.53969828       5.44843475
Hf       6.45431062       5.56469820       9.85218606       2.49910254      -0.82320330       0.99317816
Hf       3.38424824      10.84279909       5.23192469       1.33432401      -1.60412538      -6.54539967
Hf       6.40694982       5.89873496       5.00304714      -1.26232260       1.09652780      -1.38478493
Hf       4.43319483       6.08443620       1.90757016      -1.49702352       0.23969700      -0.76402805
Hf       2.93989521       5.23395234       9.37735558       4.03819222       4.09649498      -1.73318766
Hf       3.23078309       4.90055325       5.16464100      -1.68941432       2.82334457       1.50009299
Hf       1.17860160      10.77145721      10.65874974      -0.99261229      -2.78626288       0.89107184
Hf       2.49031194       7.87882672       4.61485997      -0.63849478      -2.89171840      -1.09922559
Hf      11.00457755       5.96032444       9.55356477      -0.65198568       0.72594079       0.13726207
Hf       7.43931152       0.70110190       4.18058023      -2.39178307       1.49879813      -1.31761523
Hf       9.20044130       9.28586779      10.36239414      -6.94138095      -4.02964888       2.67218351
Hf       8.22508294       4.31589768       7.18571536       1.60331828       0.73796135       3.70122046
Hf       5.99668126       7.72843632       7.71395073       2.02070061       3.28251177      -4.10409159
Hf       6.59746955       1.32115106       8.06394004      -0.47989778      -0.91594205      -0.22239552
Hf       3.80052789       2.72086759       6.92617687       0.82694641      -2.15922615       4.08017823
O       10.77315508       9.24390207       9.71155351       7.40907210       0.85549382      -0.83740525
O       10.49237992      11.04605888       6.99704602      -0.68499158       1.33429396      -2.20202150
O        0.07148205       1.21646103      10.93122457       0.31542448       1.55171876      -2.09270763
O        7.58975634       6.50195354       7.20352284      -1.81858453      -2.36638757      -0.32568859
O        1.61453556       6.84881823       8.98856317       0.46236068       0.16486642       0.16296754
O        3.79290911       4.91899763       0.35344226      -2.13322215       2.08689129      -1.14209975
O        5.20825939       4.27250910       9.69294030      -2.94878969      -2.50138526      -1.13132905
O        7.77819143      10.13233688       3.18554092       1.72602148       0.28267471       0.20881400
O        6.69521824       1.16546711       2.08810524       1.28822884       0.51485424       0.82512323
O        8.58500181       3.44433055       2.38392213      -1.27981519      -3.31390764      -3.79280647
O        1.41760864       9.90729938       1.59748182      -0.31087569       0.25746027      -2.96826566
O        0.25710287       1.16733970       2.53268907       0.27830838       1.73721545      -0.34745968
O        6.98633160       9.80397577      10.91625737       2.21233954       2.48510626       0.03441036
O        3.69164992       0.82163885       2.86463187      -2.97864269       1.64266108      -0.31118931
O        9.76019577       9.52500490       1.18743175      -0.06367496      -0.56931882      -0.59337918
O        5.01169369       4.14256330       5.20277256       0.57661199       0.94820016       1.97683573
O        9.63750132       2.68744834       7.04322710      -0.18535577       0.24490477       2.56839713
O        4.86139837       6.44860919       8.27436621      -0.92165989      -2.45051739       3.29137246
O        2.41228808       6.61826991       2.51822048       1.35584184       1.32743316       1.39216616
O        6.27500091       2.40997230       4.12501529       1.63451010      -1.24691905       1.34258063
O        3.26524655       4.47293151       7.24004139      -1.18447559       0.87050262       1.71726864
O        5.82987936       9.46787703       8.51933825       1.01976763       2.17217013       0.07873826
O        9.49163385       5.97054990       3.09277388       2.01806062      -1.88409655       0.10075849
O        7.51188687       5.03847927       0.41880792      -1.09819010      -0.96808244       1.25337401
O        9.10413434       0.76111657       1.17590350      -1.82540489       6.60439202      -4.91611587
O        5.04909494       9.41264387       1.03576912      -3.15643634       0.22146274      -0.18802214
O        2.44076820       9.58046343       3.62667124      -0.03491659      -1.18666849       5.37174592
O        5.81693448       5.13254176       2.95105647      -0.08603067      -0.18578279       0.57131476
O       10.09918787       5.33125807       7.87073199       0.78565769       0.98753495      -0.16613668
O        5.46824652       2.94225020       0.77942466       0.98794164       1.68758827       3.17422887
O       10.10155297       3.52156734      10.55311280       1.16136186       0.86606786      -2.27125562
O        4.04293568       1.92624313       8.75210205       1.18824387       0.75953575      -2.10449903
O        3.07935704      10.85416939      11.08821420       0.99905395       0.70958493      -0.70187892
O        1.31858215       4.48825405       9.19679896      -3.35150299      -2.06457883       2.10184895
O        7.85782042       4.57559268       5.19332129       0.91778731       0.57247072      -1.02726271
O        6.45342691       3.17394636       7.49533008       0.67811437      -2.27310381      -0.34679757
O        2.78543973       9.24906145       6.17640294       0.46143012      -1.07925644      -1.31421394
O        1.92738575       0.88152879       5.34057462      -2.05945211       1.55616970      -0.92249238
O        0.27146817       7.87416639       4.44049605       3.26270269      -0.85795079      -1.45997846
O        0.42661530       6.65819876       0.64305946      -0.31788504      -1.40653829      -1.64766339
O        0.01508761       3.72556045       5.04876982      -0.56563648      -2.18245276      -0.60831248
O        8.01521969       4.59667184       9.18112132      -1.28093173      -0.08290816      -2.17490702
O       10.92699232       8.23145814       7.32203036       2.63762704      -0.77165262      -0.61944447
O        1.42753587      10.86937085       8.74367576       1.88652913      -2.86072067      -1.07459622
O        8.98372390       8.19647564       5.36514383       0.85897925       0.66527878       2.39066310
O        0.26347318       3.89206800       2.34158498       0.37023438       1.89582612       0.04663620
O        5.46752742       0.98099513      10.78639332      -1.10935189      -1.50811803      -3.73151501
O        5.37041207      10.58552983       3.93702105      -1.89431995       1.22703352       2.47191784
O        7.35619181       0.02449813       5.96998032      -0.92657777       0.29282524       3.72554895
O        7.06203202       7.13753373       3.08264605      -0.21445450       0.59622786       2.88453865
O        3.19689667       4.42201368       3.20649068      -0.42956864      -2.78227246      -0.63668400
O        6.21339410       8.03953977       5.60118953      -0.64217821      -0.32535450      -0.12786172
O        8.02811559       0.95720610       9.21913637      -0.46689172       1.02029050       0.22184238
O        5.80317453       6.93965402       0.57290796      -0.41020529      -1.02081994      -0.49141299
O        2.60014981       2.74093442       0.81080804      -1.26600263      -0.70448057      -2.29022417
O        4.16463246       0.91782296       6.28484694       4.28775923       1.89677395       2.75130591
O        4.50126846       7.80850306       3.33442626      -1.09741685      -0.15976997      -0.08476252
O        9.49154611       1.02482911       4.53940591      -0.54292975      -0.03472475      -1.34209261
O        9.03532839       7.06984041      10.92071787      -0.48564740       2.32702668      -1.34156776
O        3.92373628       6.55894834       5.87335535       1.20947197       1.29143130      -3.12689546
O        1.59247372       6.00340490       5.64486235      -1.79783019       1.98406599      -0.97368596
O        3.69770522       8.74694867       8.89156755      -3.95547152       0.94677986      -0.03242286
O        8.49675571       9.05562514       8.31336381      -1.05853711      -0.45127489       2.13563656
O        1.36440891       2.39265377       7.80024105      -2.75091672      -0.72252304      -0.55523409
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.28393832 stress="0.05508837854339012 -0.012793631796827179 0.003305944239378081 -0.012793631796827179 0.04509483020912148 -0.014391012146018702 0.003305944239378081 -0.014391012146018702 0.04047723889992741" free_energy=-2712.28393832 pbc="T T T" config_type=quench 
Hf      10.03316877       0.93092524       8.52916418       2.64966607       0.04081917       0.52464518
Hf       5.64717824       6.82677339       3.45637507      -0.37946157      -2.21810241      -4.21701597
Hf       8.45423384       9.40744306       3.11539642      -3.24090377       3.67761453       0.41298970
Hf       5.74349797       6.86093872      11.02851665       1.99421532       0.19713597       1.43631578
Hf       3.52507517       4.82164947       0.12544409      -3.59385347      -1.95693762      -1.99844880
Hf       1.58897401       3.87208803       8.20547396       1.80528453      -5.42626498       2.93082138
Hf       2.05771109       1.68957797       0.26618383       1.36237558      -0.36682353      -1.05457443
Hf       2.43065603       9.39058559       7.82486991       1.07027472      -2.19208632      -0.80174544
Hf       8.04195873       0.00443396       0.22284979      -0.02524796       0.03600481       1.07780223
Hf       0.61491711       4.50883326       1.87714536      -2.34203920       0.50322713       0.69776899
Hf       4.53959096       9.68097720       0.84803756      -4.19149664       1.03850420       5.13682702
Hf       2.12557968       2.38319716       4.79584200       1.17716949       1.29281102       3.97887200
Hf       9.01435386       7.19117964       0.58119296      -0.51406652       1.42292865      -2.37144271
Hf       8.04131484       9.18202369       8.07766144       2.47358060      -3.45396010      -0.98213804
Hf       5.39514767       0.67068242       3.24904398       3.43530026      -1.88491800      -1.61686307
Hf       6.26832215       3.85446515       1.53422435      -0.99793200       2.10945400       2.59843044
Hf       9.91562592       1.29522997       3.33936627       1.72281903      -0.99954817      -0.01439867
Hf       5.40272391       6.05685066       7.44833227       1.61395664      -0.16375281       0.89065522
Hf       2.55789741      10.68936560       4.04969875      -3.19886007      -5.50565360      -2.69522247
Hf       2.89991116       5.76022836       5.33810123      -3.71314054       3.68197913      -0.46231441
Hf       1.64718928       7.66087918       1.99580305      -0.08969528       2.66428741       3.67063169
Hf       0.82466351       6.80174866      10.01449136       0.48302373      -5.06128227       1.82853723
Hf      10.60230210       5.83658079       6.97420667       0.08535651       2.04044674      -4.98146774
Hf       5.23631466      10.87572605       9.51779176      -1.71670067       4.10990043      -3.68452014
Hf      10.77010100       8.94667653       5.52882222       1.05170245      -0.80220007       2.09174867
Hf       9.06270011       3.63767023      10.89951120       0.42796659       0.45693068       2.04565228
Hf       7.75522835       0.58889882       5.82598300       1.13745449      -3.17749754      -2.40554006
Hf       0.51355540       9.94391300      10.80332686       2.02139672       1.30261704       4.12284197
Hf       7.75615793       4.04457957       5.20810878      -3.07425709      -2.32945477      -0.84100497
Hf       5.96849715       8.75084636       5.67475844       0.69729333       2.89662296       3.83633394
Hf       7.06213421       2.55902314       8.89430885      -1.28990381       1.06198023      -1.28259138
Hf       4.61453507       0.85905265       6.48321727       0.01742539       1.81889147       1.70654858
O        1.08482490      10.94792042       9.37258363       0.12753215       1.07772548      -3.16949059
O        1.03505336       0.76079846       4.44185559      -0.43927038       2.18738775      -0.37146427
O        5.08027493       3.73760041       0.07022325      -0.04831974      -1.66028459      -0.14888805
O        0.89755131       0.25432713       1.11732635      -0.03943318       0.98582060      -1.93345661
O        4.14272236       8.22622800       7.76134252      -2.12340824      -0.26529685      -2.03088533
O        5.62668022       8.27180373       1.81672915      -0.88766214      -0.94056961      -0.90928062
O        6.78984965       1.36323697      10.38547663      -1.92501806      -0.60090684       0.02907589
O        4.20012568      10.28631485       5.18437206       1.15876019      -0.23872938       0.12431713
O        6.67736267       5.05522044       3.82070402       0.03383209      -0.26308957      -0.75810541
O        5.93509823       2.33741016       2.70399080      -0.86669618       1.67598698      -0.33089471
O        6.39589863      11.01009248       1.38769455      -2.54149888      -1.14721211      -0.28457977
O        0.88959164       6.24477992       3.16155839      -0.72182538      -1.82459183      -2.28962300
O        4.74802758       5.72909557       1.68727685       0.63813180       0.33032079      -3.05961781
O        2.31532278       3.67047512       1.44497880       0.68453309      -1.47007156      -0.28587538
O        7.83561797       2.95238669       1.29547067       4.80328607      -0.11443627      -2.50856387
O        3.70701955       1.32664811       3.95301147      -3.99352124       3.76074623       4.52035759
O        6.69213450       7.77610313       7.61955425      -1.35733774      -1.05245459      -0.96329505
O        5.39858208       1.60205918       8.21947349       0.25465665       0.81197645       1.16949115
O        3.48581043       7.02349104       3.57801543       0.62098365      -0.15998215       0.75760728
O        9.92597290       8.59477020       3.83454971       0.32238673      -1.98894608      -0.56472329
O        0.88301918       6.84817378       5.75950527       0.00205792       0.98900256       0.40735512
O        8.92736200       2.06450692       9.67747604      -0.13996162       1.30921451       1.62405605
O       10.53023835       5.57641916       0.46539053      -2.98910447       1.04058804      -0.69046797
O        7.35714627       4.47138781       9.96962072       1.54004332      -2.44856476      -0.68499961
O       10.73310628       3.13028887       0.62525409       1.09709078      -0.47448120      -0.86878799
O        7.20328548       7.91603603       4.44643450      -0.45031995       0.06826044      -5.37088447
O        9.48000219      10.97699268       4.70341585       0.42974136      -1.65707524       0.37663143
O        6.95820758      10.64753372       4.05630731      -0.91408554      -0.59547574      -0.53891399
O        8.86272543       5.03575130       6.20987017       5.43672242       2.20378229       0.08195992
O        6.28344597       1.76487475       5.47106424      -2.85701982       0.75062803      -0.61973244
O        0.10368815       5.26828417       8.63180024      -2.82278321       2.17343617       2.30103971
O        3.57828045      10.82795417       8.06032347       1.88756443       1.31098849       0.13893669
O        3.47386910       0.31146266      10.81414846       3.04580742      -0.10942707      -0.30187481
O        1.95749666       5.06750077       9.70919252       2.82479705       3.82501386       2.00641594
O        5.36262645       6.83313359       5.30631343      -2.46444951      -0.75552643       4.90501977
O        6.05836271      10.83787940       6.96770596       0.92447988      -2.64727074      -1.32735168
O        1.54064564       9.58164314       5.78798473       0.27510625       0.49007952       2.28260149
O        3.76588494      10.95183922       2.27143449       0.75472817      -1.24439391       0.93369804
O       10.58108476       3.05399599       3.07766928       3.80012744       2.90439343      -0.11985670
O        7.34674120       5.99742246       1.13065144       0.20875821       1.68375733      -1.26570612
O        1.23773257       4.61045544       6.56758511      -1.28254384       1.62341894      -3.96361820
O        6.85551176       4.45190645       6.96769774      -3.78199560       0.11097801       0.96573838
O        9.64769213      10.32470210       7.57747390       0.64230460       0.63377168      -0.42444108
O        0.14217437       2.51000501       8.39063237      -0.87329214      -1.23236098      -0.44337875
O        7.13712275      10.48364763       9.10501238       0.31196771      -0.35171429       2.63064379
O        8.69653056       2.22109424       4.43409241      -2.76249728       1.30917544       2.33510281
O        9.82039860      10.65436277      10.47968418      -1.05478482       0.91954237      -1.70139812
O        2.45628811       9.15212693       0.73069665       2.20619272      -1.65099335       0.49505071
O        8.40351861       1.57810754       7.31770070       0.27151172       1.73762155       2.44520347
O        8.40073765       7.77886343       9.95079336       0.49238804      -1.51171407       0.48889189
O        2.72997776       4.14152798       4.50877206       0.27681870      -0.77825946      -2.70726859
O        4.80160518       5.79168949       9.63581955       0.71404741       2.05647081       1.02233349
O        2.63760481       2.91952937       9.97374590      -0.25361302      -1.16587016       0.83607377
O        9.04908756       0.15191211       1.98069455      -0.45084497      -0.03431254       0.43246754
O        1.85118650       6.20782752       0.67300498       1.08537048       0.05467485      -0.79003391
O        5.03079440       8.93381695      10.25200223       1.50780032      -0.73463437      -0.64437349
O        1.16871835       9.49499140       3.08278290       2.31277836      -1.08009040       0.93330301
O        7.82194589       9.31550908       6.05425919       1.09986279       2.21648535       1.91089867
O       11.07753889       8.10585189       0.58625782      -0.85928180      -1.26517520      -0.80722743
O        3.91294656       5.02290904       6.82617015       0.06308563       1.25719046       0.36452485
O       10.15536594       7.82391456       7.25422830      -0.20641990      -0.31301756      -0.72759164
O        8.20489770       9.14800686       0.88714657       0.90348982      -2.46179924       3.07076024
O        1.76967103       8.34711217       9.46139454      -0.98178481       0.23143198      -1.14558357
O        2.72797787       2.50291249       7.00375388       0.47132528      -2.30481558      -4.41545548
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.14141233 stress="0.05465953642880669 0.0049759733018818 0.009623671404155845 0.0049759733018818 0.05084195504570928 -0.005536709651630438 0.009623671404155845 -0.005536709651630438 0.05517645313402391" free_energy=-2713.14141233 pbc="T T T" config_type=quench 
Hf      10.76459828       0.62503694       9.43380256      -1.55052830       2.01537174      -3.77004672
Hf       5.31997052       6.67981185       3.23851195      -2.80339010      -0.97804254       0.42730344
Hf       7.89300697       9.18643177       3.74159441       1.45744744       0.37980032      -0.71431202
Hf       6.20027639       6.82330600      10.32539875       0.75044221       2.41676686      -0.68349260
Hf       3.51859589       4.65886011      11.02798782       0.27107533       0.66637317      -1.50197593
Hf       1.56560117       3.55069381       8.21943272       2.44296413       1.46511284      -0.89372682
Hf       3.40475148       1.73994832       0.28656055       0.42910437      -1.05420067      -2.52876097
Hf       2.23473889       9.09652866       7.53845297       1.10579439      -1.42477450      -3.17482041
Hf       7.76242294       0.55951489       0.18014032       2.21141550       0.96495789       1.94683586
Hf       0.99941829       4.35174334       1.84380963      -1.86399019      -3.78683665       1.63845204
Hf       4.82422538       9.60285337       0.92890170      -0.86115838      -0.17511759       1.21786638
Hf       1.63844377       2.60172472       4.85177782       0.47430223      -1.08667097      -2.51974375
Hf       9.07303365       7.47415718       0.71733546      -0.42109708       0.23198901      -2.23413696
Hf       8.62062754       9.09386045       8.31572013      -0.26738203       0.91810868      -2.25976849
Hf       5.28361959       0.63752864       3.70427125      -1.56281187       0.79706654      -2.23790130
Hf       6.20751096       3.79962941       1.54325099      -5.60600836       0.24029675       3.73178504
Hf       9.87367242       1.35459853       3.43813107       1.39488988      -0.57896130      -5.04972070
Hf       4.86138460       5.98188344       7.35278362       3.39579416      -0.78310300      -2.22080969
Hf       2.14005628      10.47609905       4.13963284      -0.15485658       0.42104133      -4.75357523
Hf       2.39345416       6.10559166       5.39829351       0.12885892       1.86070524      -0.29572102
Hf       1.50153774       7.41512651       2.21339971       1.94387425       1.66148316       0.22485982
Hf       0.93751714       6.61670566       9.87625556       1.50821770      -3.38200980       0.35000739
Hf      10.05429635       5.61949074       6.82901531       3.19131725       0.60553177      -0.45339136
Hf       5.83156158      11.08317378       9.14439385      -2.71763456      -0.86313226      -0.99017178
Hf      10.53660889       8.88366342       5.37923222       3.87930184       0.42193016      -1.25225940
Hf       9.11933980       3.96727658      10.71706410       3.05796882      -0.95141747      -2.32030138
Hf       8.31927739       0.67117881       6.09430367      -1.23665391      -1.56759716       2.22157505
Hf       1.33329500       9.74046383      11.01667550       1.12731904       2.20000789      -0.70559380
Hf       7.19519363       3.68863648       5.02490859      -0.80389169       1.63868475       1.13948550
Hf       5.42079241       9.12553883       5.99319365       0.24838455      -1.81083252       0.91514670
Hf       6.87818161       3.00943214       8.34607752       3.72947629       1.35584096      -0.22207130
Hf       4.63048851       1.29826518       6.65945256      -1.67190173      -0.27282601      -3.57140037
O        1.00124191      10.06295868       8.64859151      -0.97358407       0.37562649       2.84852671
O        0.66016895       0.48232175       3.17806076       1.71351682      -1.15663807       2.25875944
O        5.09196158       3.08863649       0.16315912      -1.72468441      -0.01568969       0.02415125
O        2.15987208       0.45809720      10.55386244      -2.65907797      -1.22168569       1.25621918
O        3.23007200       8.11361117       5.90970795       1.75495584       1.62568181       2.20263603
O        5.23153493       7.98136937       1.90001136       0.48383480       1.19118042      -0.36870968
O        6.64248546       1.61903505       9.90385353      -0.35068513      -0.71600041      -0.10899519
O        4.28110189      10.30104569       5.20339702      -0.34488705       2.81494438      -2.69970140
O        6.58614045       5.09512263       3.55879365       0.45661539      -2.30631148      -0.24924747
O        5.63208007       2.06310539       2.57683973       0.50440992       3.65180740      -2.09182985
O        6.32602670       0.02229498       1.43738057      -0.20125205      -2.15857510      -0.85372461
O        0.37290452       6.02204543       2.76748319      -0.60857505      -0.99314344      -0.63911601
O        4.84978771       5.57239229       1.31596969       0.61205643      -2.13581992       0.70217587
O        2.56090551       3.18004242       1.24202646       0.35772180       2.12854060       1.15148815
O        7.88562289       3.53263175       0.96614633       2.45296624       0.10542236      -0.46253235
O        3.43327770       1.72344662       4.40582422      -0.08330681      -3.21389617      -0.31064228
O        6.31512624       7.58926128       8.13856581      -1.07262844      -1.40778955      -0.88852523
O        5.03941407       2.31998567       8.14227790      -1.41889207      -0.10996000       0.26811081
O        3.01717776       6.91172460       3.40642847       0.76104343      -0.93506109       0.51366379
O        9.11729004       7.89049870       4.74826694      -1.46948300      -0.28366484      -1.65270325
O        1.00932620       7.50593897       6.17120557      -0.14248051      -0.64935711      -1.07909659
O        9.00543696       2.00177916      10.01132120       1.40714778      -0.41850287       0.80848496
O        9.94282559       5.81614974      11.00400164       0.31914610       1.31077859       0.04011488
O        7.81902153       4.61668069       9.08370651      -0.06851615      -0.95101824       1.82774126
O       11.06342851       3.61872768       0.41144683      -0.98663090       0.75983762       0.09607511
O        6.25020044       8.31455352       4.13848067      -0.62332143      -0.67661471       1.78293585
O        9.77735669      10.67387901       4.78850357      -1.88989662       1.27525294      -0.55920224
O        6.90931207      10.81857676       4.31709583       0.97546444      -0.45749287       0.71838628
O        8.50852421       4.72330130       6.21758281       2.40844134       0.88542765      -1.08444410
O        6.03930687       2.06869152       4.98602140      -2.70949440      -0.47814175       3.40113831
O       10.97329937       5.01348520       8.45510044      -1.68435704       1.20082870      -0.84988653
O        4.43990724      10.33510184       7.54762501      -1.06079634       0.22588256       1.87665044
O        4.54375890       0.02114258      10.71572144       0.76596517       1.12942477      -1.79036901
O        2.02565405       5.08530303       9.34237330       0.64493775       1.77080955       3.02312447
O        4.84682659       6.42377773       5.39308681       0.10926319      -0.20576893       0.81021170
O        6.47655827       0.44882642       7.06034159      -1.45845797       1.46147887       0.83078246
O        1.47927420      10.66341263       5.83356280      -0.64386354      -1.56363744       2.59118169
O        3.53708559      10.35878801       2.44264468       1.52244565       2.36846957       2.09788466
O        0.13278029       2.84562046       2.98992956      -1.74628250       0.46775523       1.67092138
O        7.27741953       6.79345411       0.91160693       0.55927785      -1.91060720      -0.97687288
O        0.95096186       4.78715880       5.94596347      -3.62406661      -0.94711072       1.50988085
O        6.12401094       4.43095946       6.63035608      -1.22076535      -0.70146536       1.74572391
O        9.62094164       0.10158241       7.70624409       0.22850341      -1.37559946       1.57071820
O        0.38666824       2.32951980       8.86909952      -0.60264758      -0.98149852       0.00528863
O        7.55705907      10.34559677       9.52760847       0.72656414       0.04440325       1.29303930
O        8.29175127       2.01779712       4.45214259       2.77677849       0.90453686       0.55365843
O       10.41556055      10.77554984      11.01329186       0.71789489      -1.58181940       0.64167475
O        2.87292753       8.87507252       0.80640129      -2.75142155       0.17278718      -1.90293172
O        8.33666856       2.36688940       7.10122545      -1.95139651       0.31865568       0.24095203
O        8.49618634       7.88529178       9.93617137       0.39075251       0.01752454       0.36806905
O        2.15703681       4.04817970       3.96825470       1.85017542       3.74839347      -1.63009585
O        5.03725379       5.26010713       9.86637209      -0.08031054       1.79926804      -2.41112882
O        2.85227856       2.97246552       9.89248179       0.97671007      -0.77150562      -0.38534230
O        8.66880795       1.14671872       1.83167870       2.09268036      -0.35808663       1.15313935
O        2.17169046       6.24593565       0.50831737      -1.19850953      -2.07774515      -0.42484819
O        5.38011249       8.61253203      10.30515187       0.21741644      -0.44204169       0.90683738
O        0.61234297       8.66141388       3.44836964       0.97750801       1.95493329       1.83185215
O        7.78211834       9.77548209       6.62891712      -0.52647199      -2.97841450      -0.19869034
O        0.30054565       8.09292122       0.51256229      -0.75921049      -0.25256496      -1.40667308
O        3.08387320       5.38964318       7.16546626       0.33388363      -0.32196189      -0.66386308
O       10.17598514       8.22547925       7.12912499      -3.12986936      -1.02846163       4.29886403
O        8.29359666       8.93424370       1.84640532       0.88779906       0.48884776       1.28517052
O        2.35381333       7.55574940       8.75576760      -1.69990651       1.35465397       1.26188035
O        2.54236861       2.38853770       6.50251202       0.25320960       0.68495195       4.76144319
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.52977564 stress="0.029833127783460915 0.00716784657253688 -0.005601951497406346 0.00716784657253688 0.03472772943860448 -0.004300323828567503 -0.005601951497406346 -0.004300323828567503 0.012915428655841738" free_energy=-2703.52977564 pbc="T T T" config_type=quench 
Hf       9.75785389       0.35677303       8.73111464       3.54110865       0.69016985       3.71742237
Hf       4.99640226       7.80920738       2.47429353       0.26517086       3.98523524       0.73714036
Hf       8.16158344       9.69930295       3.23042066       1.71954231      -0.80921658       2.12581897
Hf       6.30413204       8.07151050      10.04732114      -3.46833832       2.39840669      -0.50198982
Hf       3.08110146       4.49852983      10.79280272       4.81098873      -1.23552562      -3.98243872
Hf       1.11668057       4.31180583       8.36726264      -3.00226373       1.87545419      -2.02823241
Hf       1.43653297       1.94865207      10.66291990      -3.36046764      -0.87019685       1.90725049
Hf       4.00631795       7.65130172       7.87789448      -1.10485118       4.05242425       0.33816657
Hf       7.31211524      10.99750126       0.05426660      -3.47950189      -0.14026083      -5.21734911
Hf      11.08123843       3.09049331       2.06343439      -0.17319871      -1.86048631       3.89963138
Hf       1.82239348       9.95475737       2.09350054       1.09317543       0.35574447      -3.55703433
Hf       1.45510019       2.28587476       5.62828845      -3.47882887      -4.22521250       2.65819413
Hf       9.37151054       6.39551131       2.87546902      -0.71940957       2.81323421      -1.32521317
Hf      10.73603952       7.72403402       7.59142689      -1.25824037       0.02652838      -3.49850971
Hf       3.61192718       2.60980346       2.94711157       1.70320855       0.90580103      -2.30466565
Hf       6.51990975       5.21380620       0.76885420      -1.67589658      -0.91683630      -2.80316698
Hf       7.36150569       2.50175821       3.23826070      -2.74274674       0.89400309       4.10228962
Hf       6.66413588       5.39252710       7.91471747      -0.35343894      -0.28940419       3.29939919
Hf       3.41367493      10.88089621       5.12776569       0.97806457      -3.62420117       2.83908556
Hf       4.78604839       5.81870555       4.92740115      -1.58057910       1.76756599       1.30896200
Hf       2.53601796       6.02784604       2.35203149      -2.12906418       1.73172770       0.63585519
Hf       1.27955378       7.32338991       9.78780963       0.03463885      -0.69826048       3.90499052
Hf       0.81242194       5.95772442       4.83719615      -0.18461231       3.35192181       1.52665991
Hf       4.21570924       0.22481824       9.17693262       2.13801639      -1.28315895      -3.18447907
Hf       0.38635012       9.92833855       5.47615653       0.93172290      -2.21416689       0.56576711
Hf       9.59431479       4.72968961       0.14542584      -0.85859348       0.38378679      -6.81531574
Hf       7.40342199       0.31366492       5.92026753      -0.96043479       1.71829030      -3.30804328
Hf       9.81945570       9.06891625       0.41865452       1.27223884       0.06923180      -2.38663362
Hf       9.40126713       4.23505454       6.44581180       2.74759299      -1.90772898      -3.28465124
Hf       7.32122286       7.57419444       5.98479169       1.63757034       2.06060390      -1.43522679
Hf       7.06236058       2.15117933       8.26000813       3.73811652       2.59745179       7.82847662
Hf       4.30628823       2.91054693       6.55966532       1.58239336      -3.42416530       0.63510934
O        0.78173644       8.96656154       0.24858261      -0.20254828      -0.97641935       0.81296696
O        1.69433538       0.28387956       6.09136754      -3.58569402       1.23536688      -1.37039604
O        2.27107849       3.23346697       9.41693799       1.59047753      -0.11062437       1.93664425
O        4.20055088       7.25460429       9.79025592      -0.91614367       2.46641943      -2.49546323
O        1.66481093       7.63879980       7.70204905       0.55545492       2.15612057       3.78467247
O        5.60679743       7.08825457       0.72551061       1.03500000      -0.04319430       2.60436259
O        5.69089626       3.62575155       7.89929153       0.03034075       2.80328026       0.55000765
O        7.41911140       9.55361165       5.53260906      -0.16741483      -1.12483170       0.49358496
O        4.46842824       5.79190186       2.94051933       1.34750206       1.78501227      -1.99726902
O        5.57839473       2.16622884       2.26958422      -2.49074907       0.46391340       1.76780736
O        5.91646413       1.30208279       9.61088535      -2.92504107      -0.67120805       0.16425143
O       10.57895203       2.64183795       0.24578621       0.84150975       1.64772849       1.69813226
O        4.60276180       4.20605781       0.76845800       3.44523564       1.54340282       0.12514381
O        2.42766448       3.32095044       1.04534802      -2.19555431      -3.72663660      -0.14414828
O        8.51662849      10.48286056       1.32037266       0.37231805      -0.75570718       4.12041502
O        3.29703223       1.82839413       4.94492317       1.99208380       2.45961672      -3.68322588
O        6.15871975       5.94916340       9.93156169       2.88530239      -0.65498555      -3.08040564
O        4.62220184       6.00572990       7.10423933       0.21504257      -0.72909781      -0.84349581
O        0.67331021       6.81390370       2.84377552      -0.96850931      -1.79256838       2.80686448
O        7.95513638       7.48357158       3.85376661       3.13962844      -2.76780294       1.35623853
O        0.13613839       5.54549797       6.91460252       1.31175723      -0.49214079       0.38243175
O        8.22477160       1.17031060       9.88069107       1.10118143      -0.50146096      -2.07086257
O        7.56980824       4.46631029       2.18231079       0.19653598       0.24701681       2.29218067
O        8.02986412       3.98626988      10.50586307      -1.89672322       0.63626382       1.67329049
O        8.96594408       2.41697284       2.60843981       6.97834928      -0.13480786      -3.05499629
O        6.66022941       8.80695145       2.56252397      -2.05249802       0.63601808      -1.45640803
O        1.80522090       9.81405462       3.91806240      -1.71529369       0.95705412       3.07187565
O        7.58669314       0.45480008       3.93044859      -0.90106821       0.51486310      -0.29749126
O       10.32340975       4.73601615       4.69501944      -1.21283986       2.22817815      -2.44529360
O        4.88081042       3.93255521       4.76838165      -0.67280921      -4.26742153       0.16266808
O        0.04722274       5.39637893       9.89930939      -0.31419654      -2.79020888       0.03076375
O        3.70110342       0.90173668       7.18606280       2.21654699       1.84495035       2.55131812
O        2.36066870       0.62601861       9.97830348       4.98695277      -4.66708984      -2.60559141
O        2.27627809       5.89450605       8.99559370       1.51601262      -4.41938381      -0.57888140
O        6.86558417       5.59137316       5.95282384      -0.23271382       0.30661987      -0.56253225
O        6.03154292       1.58485505       6.98036049      -2.54286975      -4.44114289      -6.79322811
O        4.00948089       9.60309573       6.44334473      -1.32843623      -2.36133884      -1.20669372
O        1.99851059       0.79724114       1.32456203      -0.73947090      -0.34175208       2.34843888
O        0.54153114       2.49974222       4.08109334      -1.15073519      -0.16475133      -4.62493961
O       10.59598955       4.91484358       1.72669865       0.36866105      -0.43421005       3.61584006
O       11.05166956       2.92675317       6.82831854      -1.62711272       2.11271029       0.37471991
O        8.63290221       4.59469206       8.11504525      -3.29463300      -0.42037961       0.38601688
O       10.71728436       9.85389971       7.37376325      -1.32757065      -0.66775655       1.55811678
O        0.15216325       1.57257128       9.09588010      -2.08557399      -0.63652702      -0.78344891
O        9.16996484       6.75615538       6.78136394      -2.39415366       1.73155831      -1.01898028
O        8.04954542       2.56320230       5.39510568      -0.37582442       2.08399456      -0.90874754
O        7.89810459       9.28746570      10.04825749       1.21736276       0.17551033       1.63102891
O        4.16700678      10.45032446       3.46149680       0.26829706       0.29670316      -1.88702809
O        8.51483565       1.11719495       7.21992446       2.17451498      -1.33123827       2.78985396
O        5.29689959       7.64552099       4.54513233       1.33756749      -0.10754629       0.08725191
O        2.18095135       4.29971588       3.10295614      -0.12853849      -2.57814036       0.68843045
O        6.58464384       7.96583402       7.86810142       0.22167720      -4.23884819      -0.74681677
O       10.07455968      10.78656870      10.73210784       0.57170736      -0.69339619      -2.42177897
O        9.80754069       8.67608896       2.43400358      -0.18286212      -1.91084341      -1.36655510
O        2.04119640       5.66899704       0.47675350      -2.95269049       5.88440654       2.49791339
O        5.23960922       9.73983981       8.44265783      -2.26089455       0.08640282       2.83850714
O        2.77048785       8.30918965       1.96937601       3.71738743      -2.58065260       0.17830626
O        9.84823617       9.91281009       4.71076284      -1.76856203       1.37325169      -1.36520088
O        8.53680229       6.41948384       0.86246384       1.34454796       0.09171765       1.14917758
O        2.74332962       6.01896513       4.60908090       0.35110473       0.75392019       2.08227366
O        0.61421623       7.87277708       5.67247143      -1.47594424      -0.51282982      -1.63319367
O        5.57450614       9.90584309      11.04624182       1.11097432       0.25184068       0.28062242
O       10.41335329       7.53286251       9.57962771       0.68401104       2.47873030      -0.83026129
O        2.46318925       3.09660993       7.05362162       1.29754113       4.61561119       0.98394547
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2719.17857049 stress="0.049686043483926995 0.004545132687283812 0.006192145710531143 0.004545132687283812 0.025104760572474336 0.007910173051752473 0.006192145710531143 0.007910173051752473 0.009145824842134657" free_energy=-2719.17857049 pbc="T T T" config_type=quench 
Hf       0.25666013       1.83996048       8.47126935       0.20927913       0.49653775       2.10653738
Hf       5.47171624       6.64554222       3.25563843       3.73184348       0.81511480      -1.97958749
Hf       7.83543603       9.82606437       3.39960209      -0.76515262      -0.62947717       1.23010114
Hf       6.66141723       7.26292661       0.20691524       2.38687052      -0.12825724       1.86404459
Hf       4.01104914       4.99123476      10.99932465       0.57351224      -1.28241967       2.50696312
Hf       2.76990160       4.25723688       7.50630974      -0.11508647      -4.34648423       4.76443350
Hf       3.19834218       1.76879454      10.72944850      -0.31702595       4.06182898      -2.69027622
Hf       2.10326938       8.78050431       7.39664192       0.32660165       0.33274407      -0.71476500
Hf       8.27449405      10.68883156      11.05072032       1.56685454       0.07244090       2.77849512
Hf       1.14508205       4.32588955       1.83779487       0.02467414       0.70358490       0.01610237
Hf       4.36537655       9.79256271       1.14850135       4.63167877      -3.91736474      -0.50366020
Hf       1.60433364       2.67546358       4.57554158      -0.79089208      -0.30491486      -1.60400946
Hf       9.68823455       6.53473412       1.38626703      -2.13023799      -2.38588050       3.10094224
Hf       9.20362923       9.80323902       7.91006448      -2.95944090      -0.31500894      -4.05405470
Hf       4.68606655       0.63859884       3.30307921       4.61286784       0.62889823      -1.05148721
Hf       6.70842149       3.89333369       2.88847599      -3.28621515      -1.59865742       0.00440732
Hf       9.97700858       2.16887018       3.40800628      -2.74486933      -1.43130133       2.01215636
Hf       4.92919310       6.24039572       8.03352001       2.45673976       1.38835441       2.21959396
Hf       2.04992225      10.59042619       4.08664959      -1.97649968       0.18306813      -0.49803332
Hf       2.28354721       5.99128351       4.95792870      -1.79260668       0.77447819       0.33360113
Hf       1.82458863       7.84138038       1.66056991      -4.38811720      -0.53035197       0.33670257
Hf      11.00678293       6.64636217       9.62110548      -1.94758063      -0.45906516       0.10703019
Hf      10.48035529       5.05384990       7.01363257      -0.01653356       1.78214458      -3.79719873
Hf       5.72741202      10.04527060       8.87165478      -1.03952425       0.55080675       2.69704560
Hf      10.62997905       8.11385942       4.92746479       1.54828708       0.87693440      -2.55722094
Hf       9.11068525       2.98972418       0.42278847       3.49087242       0.06678536      -1.74225840
Hf       7.56982157       1.00319525       5.89643051       1.60306138      -3.14449112      -2.90574231
Hf       0.99214729      10.25800689       9.91338467      -2.87978603      -0.19156281       1.46923929
Hf       6.83838328       4.18319991       6.24136718       2.69896932       0.62063734      -2.96319373
Hf       5.75875730       9.38369035       5.78640559       1.91417618      -0.12337160       1.93758813
Hf       6.50047948       2.87828963       9.05957349       0.00709915       0.15153024       3.12847347
Hf       3.99575648       0.94798719       6.97741992      -1.62637299       1.14428489       0.96558755
O        0.75482601      10.89949009       8.06679641       0.78413351      -0.92251790       0.61153736
O        0.43416899       0.81210671       4.12235130       1.21189555       1.99207442      -0.70545611
O        4.65414891       3.26235796       9.99725546       1.03963653      -0.56571951       0.36981693
O        1.46058424       0.98687183      10.35227642      -0.48360891      -1.12119942       0.79645357
O        2.28285555       6.96711893       6.91437827       0.08882495       0.90249347      -1.05240569
O        5.20472113       7.61966798       1.51709409      -1.48586005       1.90159537       0.50389274
O        7.01266545       0.58095348       9.96741180      -0.50843159       0.80295093      -0.56464791
O        3.57750383      11.06493600       5.31843926       1.37122574      -2.47626380       0.78534834
O        5.92839747       4.96173465       4.44071064       1.37015357       0.43384711       0.82451995
O        5.54036025       2.31807253       2.77764346       0.50956878       0.48087460      -0.26861354
O        6.17717302      10.47602352       2.06815103      -2.29476812       0.46371117      -0.97604186
O        0.22463785       6.09628378       2.64230913       1.86224878      -0.24432146      -0.93404479
O        5.47464582       5.22126415       1.69122664      -1.21707916      -1.72667065      -0.00020524
O        2.87184245       3.22370524       1.06036976      -0.33212642      -0.68879194      -3.32761884
O        8.31688930       3.59587456       2.07519945       2.92250186      -0.58706667       0.63852495
O        3.08851920       1.47779370       3.69171634      -4.74909066       1.30682036      -0.75056875
O        5.40626750       6.23264899      10.15841214       0.41063633       0.18788629       0.04694556
O        4.35288795       0.58069946       8.88944037      -0.99115590       1.47477858       2.19540511
O        3.75425839       6.81198490       3.86883678      -3.73253325       0.39072970       0.97288937
O        9.00309385       8.12055141       4.02377776      -0.95780365       1.31607821      -1.74447211
O        0.11508767       6.29058669       5.24681170       1.54197988       0.14478410       0.91934916
O       10.20623901       2.32805163      10.01790110       0.97499770      -1.27534754      -1.70692717
O       10.06137876       4.90475340       0.18540311       1.42502363      -0.12529659       1.36649224
O        7.60317906       3.62658494      10.52820626      -2.66143202      -1.20414478      -3.02865893
O       10.96418364       2.76407978       1.79373630       0.50097037       0.63504916       0.59295512
O        6.13005336       8.65467713       4.10538387       0.54818396      -3.08158223      -2.63451586
O        8.92245331       0.19162436       4.56230135      -0.71243045       0.06470070      -3.07332483
O        7.75098310       9.64211466       6.01091916      -3.26572208       0.07480046      -0.35509166
O        8.77255575       4.73800460       6.11815801      -2.48429150       0.26017542       0.81449813
O        6.09005209       0.04278133       4.45850535       1.93277721       0.23533723       3.01246830
O        9.97703080       6.67794114       7.98142446      -0.68098325      -0.43549984       0.78129242
O        4.02290406       9.28850779       7.90137006      -5.65872784       0.80286439       0.34042775
O        3.93264363       0.35446303       0.52752350       0.90567377       1.08737098       1.36076055
O        1.00101320       5.37412383       8.90986909       0.42628264      -1.96796302      -1.86460473
O        4.08218331       5.40656929       6.58404215       0.31684765      -1.59790627      -2.70430569
O        5.78147825      10.89026030       7.18697794       1.21989398       3.49127497      -4.87475947
O        1.55974424       9.30294429       5.45273971      -0.01274981      -1.15838838       2.08019618
O        3.64310929       9.80041652       2.99356701      -1.08927235       0.75899683      -0.19049453
O       10.72904120       3.58163078       4.52153490       1.31543233      -2.55797368      -1.19479463
O        7.67235922       6.28889870       1.94516490      -0.92926923       0.83585910       0.89192087
O        1.65780784       4.57772296       6.09905052      -2.61173562      -0.91260076      -2.35126630
O        6.52434893       4.87562050       8.01458802      -1.55190232      -0.22365632       0.74081427
O        8.94934742       0.44647076       7.16287946       0.91237544       0.96675749       1.64649109
O       10.59935586       3.23869255       7.49851046       0.22704856      -0.77298754      -0.23587636
O        7.46657827       9.23977889       8.74869397       1.68857971      -0.14039825       0.33229649
O        7.90949822       2.52296433       4.38179538      -0.96026156       0.81559939       1.52651393
O        9.82087811      10.03475712       9.70720375       2.04967066       1.54163648       4.17458273
O        2.27830863       9.48704628       0.63287520      -0.13492063      -2.07814072      -1.03237684
O        7.25929194       2.53517935       7.20955293       0.16491551      -0.22042460       1.19759864
O        8.71054753       6.95908729      11.00971894      -2.81679651       2.25801589      -4.94204211
O        2.35725207       4.21582831       3.35581432      -0.98241576       0.73320892       3.37670269
O        3.44511007       5.28484418       9.07435831      -0.09050967       0.79919166       0.63979030
O        2.15830416       2.50901523       8.58383298       0.69324310       1.31222039       0.40078665
O        9.19119184       0.99741519       1.22281701      -2.16665642      -1.51168473      -1.67739892
O        2.46584491       5.65742725       1.16813710       1.14589782       3.63133208      -2.45116663
O        5.56133500       9.08191500      10.55553977      -0.45251509      -1.04702692       2.59035393
O        0.84288829       9.04207768       2.99420668       1.36506432      -1.77195958      -0.29533744
O        5.38633696       7.85959705       7.17364930       2.51422332      -0.84967029      -1.81065320
O        0.05400813       7.35761933       0.34647615       3.76961775       2.90633777       2.57278437
O        4.77779527       2.60725687       6.63115804       1.06178787       1.75214642       0.60908722
O       10.14270352       8.85360660       6.52910678       1.21281828       0.11819526       1.63154026
O        8.15478338       9.17837513       1.44604845       0.57428309       1.38150494      -1.03644828
O        0.93004342       8.39340777       9.27946260       2.17092604      -0.06813146      -2.46173960
O        2.25535698       2.09070948       6.15829423       0.77826352      -0.78943055       2.38326356
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.37181974 stress="0.037445711122687235 0.006434444852186425 -0.024248143753715173 0.006434444852186425 0.0026028942975823005 0.007372424835472921 -0.024248143753715173 0.007372424835472921 0.026854346949911508" free_energy=-2694.37181974 pbc="T T T" config_type=quench 
Hf       8.82039262       9.96987952       6.88432089       4.97345791      -0.90879956       1.69097947
Hf       6.24611825       8.59655949       3.03707221       1.68317439       2.46357343       4.73220399
Hf       7.56254479       0.28829575       0.02809948       7.47793569      -5.04756100       0.74093979
Hf       4.95113064       9.98358016      10.22084112      -1.79098906      -2.10091771      -2.24430054
Hf       4.38088968       2.56698581      10.86431821      -1.44240023      -0.26749001       3.00267364
Hf      10.88538126       2.42668914       8.86749761       4.48942423      -4.14844274      -3.25820991
Hf       9.68539905      10.69495117       2.17356949       0.14219248       0.73550988       2.22999774
Hf       1.74583190       9.37523529       8.29011749       1.96012376      -1.88670533      -6.05458888
Hf       6.75473142       2.41161108       2.53813436       1.62051759       1.68872622       1.24879594
Hf      10.43523929       2.70745019       0.84371968       0.33100131      -4.22397562       4.80142011
Hf       3.21405192      10.45669788       1.75697084      -1.25717663       0.60160186       4.15776458
Hf       0.06369822       1.67975371       5.46530139       0.84779273      -1.70143802       1.40043685
Hf       0.25398313       6.04431197       2.27718711       2.47900159       0.48655253       2.57441137
Hf      10.55044469       7.34596946       5.88659503       3.16870438       0.13316682      -0.01375644
Hf       2.02090253       2.34892142       2.71134989       1.54135296      -1.02513286      -1.14648215
Hf       8.04725840       6.86379988       1.27339173       0.80742882      -1.16346928       5.44535890
Hf       9.43380045       3.57636176       3.92917712      -7.24480775       3.21099663      -6.50367141
Hf       5.95017040       5.60961160       9.97668902       3.68428077       0.93413831      -0.69251486
Hf       3.78674451      10.95480223       5.35594558      -2.03179105       1.06803134       1.90000499
Hf       6.33187597       6.00463715       4.95395914      -0.71853554       1.42112252       1.58074782
Hf       4.42260648       6.06049422       2.16461283      -3.60184146       1.86319943      -1.20186841
Hf       2.88727662       5.60922673       9.29971071      -1.86158144       0.19080310      -1.56042703
Hf       2.83098314       4.84103086       5.35722649       0.31020442       5.14240989       3.39692401
Hf       1.40762321      10.81939437      10.47082515      -2.96122547       3.34832533       1.53655020
Hf       2.42002137       7.83267596       4.37291702      -1.65072524       2.24815250      -1.28783283
Hf       0.04782098       5.40054764       9.65577775      -2.31222233       5.68000305      -0.60763322
Hf       7.48505131       0.40783959       4.75850318      -1.34059397      -3.36185106      -3.23303153
Hf       9.15764974       8.61197277      10.02610802       2.05593163       5.38720062      -3.02535171
Hf       8.30872337       4.55693682       7.35012362      -1.86231313       0.94012409       1.16745857
Hf       6.24774848       8.28979104       7.54882472       1.26875008       1.44138244      -0.81773022
Hf       6.57216613       1.19741963       8.29444515       0.92362485      -2.19485741      -0.64650425
Hf       3.77478507       3.08635092       7.62974483      -0.30421678      -1.74426335      -5.49865263
O       10.99222625       9.40183905       8.72953250      -3.42751931      -1.29775024       3.56834494
O       10.08103351       0.07119859       5.97708205      -1.10676105       0.67208477       0.51328110
O        0.45145565       1.57293327      10.47895987      -0.91236547      -1.26464593       0.30093423
O        6.13708611       6.43171385       7.67413696      -0.46270632      -3.62592738       0.35893755
O        1.37598947       6.71297940       8.77385954       0.01077753      -0.01772411       2.07048493
O        3.88666025       6.09041219      10.97917784       2.41889325      -0.65183662       0.31494390
O        4.44975528       4.09217618       9.26962290       1.61548954       1.55489502       2.43072178
O        8.02228122      10.01443993       3.20971604       0.39435490      -1.45279369       1.12965966
O        7.29570329       0.66973496       2.18106665      -1.73141124       1.71000516      -1.04440172
O        8.61139763       3.25055291       2.08478868      -2.04002834      -0.80038091      -1.57102251
O        1.45448195       9.99576663       1.09547078      -0.81738384      -2.79523447      -0.09439875
O        0.91445198       0.99819670       1.64906143      -2.09478992       2.72776756       1.55067106
O        7.55052715       9.69666950      10.13254969      -1.60189956      -0.43143756       3.39104523
O        3.60940991       1.15080558       2.53771506      -0.51157213       0.47632429      -1.01399739
O        9.31261127       9.18408222       1.08546536       0.10886307      -0.13788588      -1.57810615
O        4.66912356       4.26137128       6.33886485      -0.84670381      -0.19455115      -0.08535247
O        9.51985284       3.32926899       8.01142774      -0.34287250      -0.08162776      -0.69327570
O        5.84928353       8.20009798       9.42850889      -2.57545148      -2.06695851       2.81491187
O        2.47896329       6.01441987       2.75148622       1.23815153       0.24329196      -1.06916951
O        7.09354513       2.14414180       4.69993802       0.34797816       3.96593521      -2.65704511
O        2.28447301       4.82697213       7.31583977       2.55525370      -2.34536983       1.67562797
O        5.78783256      10.15717356       8.00751239      -1.14159734       2.39721734       2.26768408
O        9.57639635       5.65526486       2.92070408       0.73501583      -0.21428439       0.04605357
O        6.98133583       5.46891918       0.83981698      -2.98688747      -1.71651609      -3.66349996
O        9.18120252       0.96202282       0.88798585       3.26710264       0.46921694      -0.90831739
O        4.99810002      10.35799128       1.05986071       2.49397089      -2.50000311      -1.13235800
O        2.86166864      10.13294634       3.87300638      -0.61162434      -2.10797286      -0.90419955
O        5.69919215       5.15857115       3.43912019      -2.70177012      -0.53411582      -2.59602639
O        9.98237045       6.02163390       7.55939451      -0.59993490      -0.44314606      -0.64281038
O        5.79702748       3.23175010       1.13405641      -2.84245568      -0.45127570      -2.89357961
O       10.58966933       3.70057004      10.42461574      -3.28829711       2.00993130      -1.61696367
O        4.63442241       1.64875243       8.90519210       0.00700473       1.03902107       0.20454293
O        3.16836400       0.17880810      10.68136461       3.87889038       2.95860033       1.31614673
O        1.53478738       4.22870433       9.73482394       1.99588916       0.61860044      -0.61896068
O        7.79808177       4.85634218       5.20831560       2.87369581      -1.30983597       1.93641108
O        7.04650956       2.70378798       7.32892172       0.29534204       1.47741034       0.74714429
O        3.29329848       9.56084733       6.81052484      -0.17719393       0.11446426      -0.58522961
O        1.73135342       1.48647657       4.73274792       0.19149525      -0.99174687      -2.61910226
O        0.68907648       7.80523915       3.54699349      -2.38897728      -0.60931459      -1.74801684
O       11.07853178       6.42265133       0.46481250       0.11892606      -0.81590846      -3.04544079
O       10.66273907       3.55079733       5.10578461       5.11884625       0.92867470       5.14989494
O        7.69436241       4.84980959       9.22960897      -2.61409821       0.65475688       0.15409196
O        0.69394630       8.68046694       6.37568607      -0.40675789      -0.79624916       0.64964618
O        1.35771659       0.19367034       8.38070903       1.55300174      -2.04513323       1.70506338
O        9.11904978       8.85224606       5.37258801       0.19745932      -1.42448461       1.65214589
O        0.17731171       3.94634359       2.07404517       0.79044414      -0.93904662       1.01813658
O        6.06065916       1.02452166      10.79858234      -7.58044481       3.87388219      -3.41215535
O        5.44276450       0.01397521       4.41942977       3.60535438      -1.43651794       0.06294843
O        7.37887610       0.11061939       6.65652943      -0.28002005       0.28424357      -0.61301155
O        7.60112597       6.97252856       3.21301482      -2.00788277       1.94274683       2.65011340
O        2.49099604       3.80969482       3.94209902      -0.43911702      -2.29879880      -2.46351147
O        6.41553550       7.99841121       5.23589558      -1.29106075       0.58344561       0.18976705
O        8.38255163       0.45818439       9.19409842      -0.66547339       3.35166736      -0.55356349
O        6.17328676       7.62021880       1.51602367      -1.32872103       0.25069991      -3.69104100
O        2.79311238       3.31667621       0.86678328       2.59581579      -1.96712052      -0.96719878
O        3.78037175       1.64123839       6.14065958       0.45342923       1.15271857       2.35584647
O        3.93629352       8.09930130       2.67810314       2.29926767      -0.77126760       0.54870287
O        9.83981165       1.62008347       3.51331289       0.28452922      -1.19463033       1.66120443
O        8.72112298       7.01869476      10.63734880       0.10665483      -3.44308914      -2.08958250
O        3.73127842       6.64586189       5.01024640       3.02229765      -2.26855918       0.83942512
O        1.21966651       6.31137439       5.37946093      -0.40950016      -0.78090072      -0.16626384
O        2.93198186       9.01428633      10.10069870       0.45454244       0.94459806      -2.55734700
O        8.36487955       8.32933746       8.18324196      -1.04725647       1.20154057      -1.89860175
O        0.87708605       2.22384221       7.16515370      -1.13268090       1.41018548       2.10490558
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.28807545 stress="0.03756767936105937 0.02197243835852632 -0.0037160880534052045 0.02197243835852632 0.049573236875932826 0.008028933934622546 -0.0037160880534052045 0.008028933934622546 0.04492018072518363" free_energy=-2690.28807545 pbc="T T T" config_type=quench 
Hf       9.81739416      10.05429491       7.63549935      -2.40533465      -1.36219774      -3.61615925
Hf       6.31546513       8.93610119       2.89557539       1.08041492      -2.94266777      -2.68696703
Hf       8.03213047      10.99777506      10.91250273      -3.93678639      -3.37992989       0.55262886
Hf       4.89000679       9.43576335      10.23105136       1.07224434       1.10440017      -1.50660984
Hf       3.94462595       2.57498179      10.94470639      -1.02751675      -2.10650528      -2.96801611
Hf       0.26373398       2.29767969       8.45357517      -2.52416512       0.00270901       2.59495645
Hf      10.21760109      10.29921508       2.45425346       1.10666334       0.21569629      -1.86216170
Hf       1.83068081       9.07080517       7.77913345      -0.58764868       1.45420001       4.15881339
Hf       6.68060247       2.34812957       2.18382150       2.35099190       0.70229658      -0.69289433
Hf      10.32404387       2.32410595       0.73695744       0.36897135       1.11637495       5.42448662
Hf       3.41650754      10.67736595       2.30810864      -0.66279567      -6.51818253      -4.15570431
Hf       0.27301776       1.89779088       5.50979604      -0.42369873       0.44758734       0.15260147
Hf       0.54786568       5.68470044       2.26496954      -1.78630247      -1.35938489      -5.55420794
Hf      10.70938789       7.04570049       5.72942568      -4.12947119       8.06460339       1.39806865
Hf       1.85821992       2.27663130       2.82941389      -0.68848618       0.78641897      -1.32376775
Hf       8.28684603       6.73235147       1.74478214      -2.29509416       5.07285442      -1.07391195
Hf       8.63574014       4.15582297       3.80500594      -0.36174907      -1.88095133       1.09148871
Hf       5.79155032       5.97050292       9.96173603       1.14110808      -0.87691019       1.75033127
Hf       3.52173395       0.29168095       5.14065382       2.67600079      -1.34019388       3.61288253
Hf       5.74528137       6.01984994       5.11811037       5.03095780       1.87493414      -3.84127606
Hf       4.19268862       5.96279139       1.96432437       6.23451877       2.76345225      -3.28665392
Hf       2.82521507       6.24813646       9.46299045       0.60330629      -6.47421448       0.06018977
Hf       2.61141592       5.11127311       5.60725461       4.26458043      -4.73607807       2.17434894
Hf       1.50217853       0.14775994      10.72365700       0.85346759      -3.30271831       1.73101219
Hf       2.33488212       7.69848614       3.81974601       0.87923303       1.72630596      -1.78359602
Hf      10.56132327       5.62940875       9.71646176       3.15758353      -4.38500072       2.25564824
Hf       7.54440931       0.10752964       4.70481727       1.26722776      10.69301872       3.79710876
Hf       9.04825783       8.10578135       9.89244324      -1.41977678       2.07410090      -0.64742360
Hf       8.09521700       4.52600540       7.60566212      -1.78273694       1.97560860       0.50579502
Hf       6.05349378       8.53301134       7.28579939       3.42606956       0.28431928      -0.70261439
Hf       6.63910460       0.98421094       8.37934104       2.21145281      -2.58283160      -3.68943798
Hf       4.12187801       3.13707660       7.52283454       0.66610160       2.69872955      -0.22279473
O       10.75072549       8.66666056       8.92205911      -3.92298457       1.28626465       1.33533826
O       10.62866316       0.99191248       7.04191765      -0.28691146      -0.71878252       0.97034993
O        0.71792260       2.01260175      10.67546115       2.62381029      -2.99267934      -3.48346953
O        7.06568213       6.21135856       6.79618619      -2.63553851       1.08738764       3.52436548
O        1.61236139       7.41163101       8.99007855      -1.94396752       3.85931459      -2.65366506
O        3.99001396       6.79949309      11.01423288       0.24071952      -0.63472385      -1.33485110
O        4.48929425       4.55613508       9.13131068       2.01077488       0.73738866       2.38552830
O        7.65980032       9.66903120       4.10134755       0.27442409      -7.16940365      -2.57890985
O        7.54943662       0.62070761       1.74466385      -3.31654480       1.27453453      -0.11361683
O        8.58988373       3.09299092       1.89815765      -1.48946401       0.90607042       0.34870995
O        1.55729007       9.88399085       1.74666629       1.23189824       0.81820169      -0.05305403
O        0.51423895       0.95245692       2.15348511       1.14572508       0.69242214       0.60607553
O        6.99854651       9.20158824      10.14519024       0.76575478       0.46404658       1.72768768
O        3.64957801       1.24574677       3.07881478      -1.11323034       1.72764801       1.75842597
O       10.01156478       8.61296277       1.16889796       1.46724068       1.34306862      -0.21751579
O        4.56727913       4.86326375       5.90120358      -1.49564253      -4.09864199       2.16946285
O        9.95142460       3.56492837       7.87034512      -0.79587480       0.48850218       0.75782166
O        5.13725640       7.64783277       8.74617737      -0.32159726      -0.04172047       0.72662014
O        2.36788651       6.40822705       1.96755596      -5.33714384       1.97042168       3.30594297
O        7.07051251       2.88368726       4.04131800       0.53642548      -0.69402758      -1.54462058
O        2.97312785       5.46243857       7.60352517      -1.38008763      -0.41487242      -4.35942664
O        5.40350409      10.57788739       8.29648602      -0.05921819      -3.48677632      -1.57212359
O        9.76233006       5.94716307       2.83149464      -0.73647058      -2.33312891       1.29048825
O        6.17884301       6.18913134       0.85512974       2.16963229      -0.41356042      -2.66934727
O        9.68877181       0.38370668       0.78465913       1.13003090      -1.21860057      -1.34188020
O        5.18448147       9.53344362       0.97419208      -1.28128010       2.72454668       1.29289260
O        3.35790939       9.37720108       3.89093938      -0.88136763       1.04651948       0.35631475
O        5.48609976       5.05705427       2.87281524       2.59305413      -3.19257308       3.33219296
O        9.92344719       6.37375716       8.01454070      -0.16515584      -0.82425227      -1.46878425
O        5.55706898       3.16478887       0.35396364       3.22867242      -0.19770032       2.99530565
O       10.27444494       3.80380312      10.81053734      -2.06734932       3.21537318      -3.79594634
O        3.76048275       2.01863618       8.92595670      -0.50196344      -0.83626898       2.47417961
O        3.34420576       0.49529052       0.62801894      -0.29357877       2.47985228      -3.57776948
O        1.41175016       4.80546411       9.43103238      -1.70952075       0.47916112       1.16484549
O        7.68116638       5.37989245       5.03080484       3.29294831      -3.77011556      -2.95880568
O        6.81002534       2.68641180       7.37839904      -0.37156665       3.51843073       1.44452208
O        3.10870321       9.74071585       6.53736346       0.88610413       0.91129825      -1.06083388
O        1.57783596       0.59751038       4.91751613       0.50916842       0.05078509      -1.57619138
O        0.11455407       7.92883741       3.96423027       2.05593249      -1.02395398      -0.87154624
O        0.18075333       6.22685015       0.51124217       0.67105763      -0.88167485       1.02193161
O       10.07276572       3.14627218       4.75091439      -0.84647633       1.82038910      -0.54555377
O        7.65505979       5.40430271       9.39311875      -2.05220076      -2.81124428      -3.38537501
O        0.39326147       8.79712641       6.50570373       1.01686023      -2.10310249      -0.08750399
O        0.72587071      10.85178419       9.05550618      -1.06323207       1.62649055      -1.91432538
O        9.33236121       9.08659355       5.81202401       0.96646015      -0.68632904       2.18523023
O        0.64449920       3.38923134       1.81337661      -2.70400594       3.91267434       2.31637051
O        6.26868991       0.57579588      10.22049334       0.64880574       1.52342833       2.58514893
O        5.54202302       0.40867353       4.47339936      -0.20946113      -1.85359887      -0.86473784
O        7.84878900       0.20266211       6.67339155      -1.19626094      -0.90106430      -0.52352183
O        7.36730597       7.29911582       3.41993028      -0.65535665      -1.10895140      -1.82124535
O        1.84367846       3.18815104       4.76323870       0.51204096       2.08298993      -1.96204916
O        5.49268877       7.98194140       5.21402835       0.24579620       1.06665248       3.48147672
O        8.58313232       0.22926253       8.87989668       0.19597422       0.38454451       3.55596062
O        7.89094521       8.84321841       1.46574474      -3.40148023      -0.60436563       1.10460422
O        2.70178065       3.25447593       1.00319747       1.15420338       0.35482028       2.58210839
O        4.27273902       1.62300438       6.39722607      -1.13826827      -0.57820346      -1.13509092
O        4.78385524       7.80445997       2.35068305      -1.72488469      -1.86158048       1.88350735
O        9.40977650       0.64961770       3.60789187       0.06728671      -2.25338756       1.01331792
O        8.89977647       6.39723463      10.81475715       1.50353760       1.77177057       0.75894672
O        3.74989252       6.13752108       4.07188509      -4.19869555       1.28464908       2.13530830
O        1.37117797       6.42316838       5.31066131      -0.56346782       1.81683251      -0.44778202
O        2.78879616       9.76409946       9.51428427       2.36626028       0.46020441       2.05799801
O        8.04963850       8.63214546       8.19031581       0.01849482      -0.14323225      -1.36612014
O        1.42516422       2.68292330       7.10995963       1.97182376       0.85198870      -1.00948048
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.60976164 stress="0.038852175254509874 0.009145122410214614 0.0010671859692636455 0.009145122410214614 0.04426256573048104 -0.01301405745116213 0.0010671859692636455 -0.01301405745116213 0.04221959503205353" free_energy=-2704.60976164 pbc="T T T" config_type=quench 
Hf       0.21463187      10.99944416       7.77946112      -1.53806161      -2.42922915       0.26867342
Hf       5.26122942       9.04919819       4.23374309      -2.00894475      -1.57178047       0.77122180
Hf       8.04089587       9.68446425       2.36689306       2.28257102      -1.68743317      -0.59913201
Hf       6.36685880      10.44282897      10.15312980      -0.25209720      -4.43447043      -0.96878005
Hf       3.44684949       3.47715667      10.85947250      -0.80167872       1.19364929      -1.44419138
Hf       1.05576608       3.37952859       8.62130287       0.36800735      -0.39114042       0.57207555
Hf       0.38388317      10.40305696       2.43312776      -2.99229325       2.69498092       0.69292046
Hf       3.35162028       8.91921073       7.70432685      -0.40341527       8.02265866      -5.66226512
Hf       5.71196187       0.95595641       1.41186345      -4.13988287       1.05786582       1.34596794
Hf      10.17771690       2.27938649       0.55210682       0.10713948       1.70486790      -0.73702635
Hf       2.91683216       9.47007319       1.39205020       3.36278782       5.75850808      -0.32438041
Hf       9.85954549       1.81440982       4.25136263       6.93209799      -2.20353854       0.34610817
Hf      10.28247047       5.97363176       1.85498733      -3.37419518      -1.80605400      -3.49514572
Hf      10.84796613       7.41623747       7.17119090       3.34432805       2.95807792       1.81456634
Hf       2.12485370       2.62123663       2.26457945       1.02397621      -3.65409934       1.55368166
Hf       7.40640921       7.25208135       0.26699089      -1.03466126       1.13591966       1.01927585
Hf       7.73910431       3.78703196       3.01203227      -1.38000571       1.14450966      -2.91526296
Hf       5.49045696       5.45346558       9.16333062      -1.04502265      -1.79712080      -7.24083229
Hf       2.33149003       1.66435320       5.66431827       3.02564743      -4.33735813       2.29798215
Hf       5.74011266       5.56693112       4.73741724      -1.67096749       0.04437438       1.86554113
Hf       2.86980669       6.09647483       2.45009219       0.01509438       3.54933411       2.94792993
Hf       2.13445338       6.76902918      10.18660414       1.13782065      -1.19108221       0.15494956
Hf       1.40389379       4.30439564       4.95045220      -0.98884419       0.68932062       2.75379556
Hf       3.30124660       0.40044507       9.75617390      -0.34030566      -3.71706396      -0.25259338
Hf       1.21271961       9.28260222       5.18310471       1.51670922       1.67863115      -2.78043658
Hf       9.46577807       4.98128343       9.80211428       0.06687284      -1.69899331       1.54990861
Hf       7.77780312       0.20756502       5.63746771       2.08541337      -2.57451526       4.12137317
Hf      10.18673110       8.50631795      10.38818539      -0.77308182      -0.49756082      -2.24821013
Hf       9.29034895       4.52099064       6.48878562      -0.45503647       1.38318056       1.07150184
Hf       7.24210936       7.80851894       6.78426752       0.98534303       3.56601053       1.29310730
Hf       7.83648468       2.05683805       9.54227411       1.49582415       0.12596739      -1.12796206
Hf       4.99604160       2.42775356       7.25566104       0.10024052       1.41781523       0.13286726
O        0.04303303       6.48297823       0.17529516      -0.10518731       1.75040660       1.22649415
O        0.50226362      10.99089592       4.24133777       1.08314817       0.79998675       4.26958227
O        1.16303548       2.77753138       0.69015012      -0.82938196      -0.83692501       1.37838388
O        5.16650194       4.44959733       6.99836835       0.93793039       0.48549486       0.20777932
O        3.51362178       7.83317979       8.98983952      -1.74190728      -6.27730668       6.81039104
O        3.08756507       7.61813405       0.87952490      -1.70223291      -3.11023655       0.00334899
O        3.93509814       5.76429633      10.05906131      -1.44014144      -0.83605004       2.38660712
O        8.09491388       9.71540211       6.85021210      -3.73527639      -0.62525428      -1.62744664
O        6.49085404       8.54134788       1.61161909       0.17327711      -0.92425675      -0.25952680
O        6.43769529       2.42679122       2.19972895       0.97861750       2.06653336       1.55739902
O        4.47104015      10.12383739       0.18016742       2.96443284       2.17091246       0.77005291
O       10.15457332       1.07469763       2.53749569       0.83698793       0.16798460      -5.69148522
O        8.07154393       9.07692579      10.40044361      -1.79985416      -0.24339469       0.05747192
O        3.81658384       2.17940298       1.35045169       0.72666894       0.21620589      -1.81187024
O       11.00119335       9.65314863       0.59834966      -0.57741441      -0.54602232      -0.12533426
O        4.27334171       2.40979536       5.28844242      -1.11525277      -2.52241816       2.59112650
O       10.79634298       4.94267448       8.38277211       0.45823057      -0.54816414      -1.81427278
O        6.13392928       7.17309926       8.18818530       0.13037442      -1.00892933       0.10461002
O        0.84688539       5.82441197       2.69159128       3.28099628      -0.06690275       2.67467237
O        7.02914482       9.95386622       3.99230997      -0.69516406       1.10897999       2.34412943
O        2.45053460       3.92449136       6.94825603      -3.31580933      -1.83324554      -2.02535979
O        8.98470824       0.45168735       9.46115829      -2.16454118       1.80905902       0.90433603
O        8.13973731       5.46456031       1.79537264       1.96943247      -0.38424763       0.06320721
O        6.72614233       5.60174701      10.42491986       3.33309025       0.72430053       3.72395266
O        8.07783138       2.93619778       0.23387154       3.08889578      -1.13065503      -0.87925333
O        7.39859171       0.22350712       1.46378528       2.43639762      -3.04072002      -0.40965197
O        1.68489287       9.01954612       3.03017497       0.73553315      -1.57195242       0.30581925
O        6.07294682       4.93174958       3.02671379      -0.08595471      -0.37794047       1.22079889
O        0.04771590       5.43705208       5.86383221      -1.50290000       2.18852128       0.44472820
O        4.89852593       3.23892314       9.56090143      -0.35316518       1.13038438      -0.69289524
O       10.44390961       2.53383924       9.59673064       0.97988000       0.09481591      -0.18577222
O        2.33037607       2.05278640       9.83155720       0.38004932       2.12178360      -1.28665413
O        2.21701205      10.84696214       0.15959853      -0.61372624      -2.03293011       0.74492927
O        1.87968228       4.59000785       9.99054927      -0.51265153       0.47655920      -1.04566299
O        7.55803441       4.84980248       5.37177128       1.85292441      -0.80105806      -0.54899080
O        6.83073384       1.73493478       7.72922439      -0.41312675      -0.52348102      -1.79418308
O        2.21686266      10.54661464       6.34722482      -1.38393515       1.26182172      -1.20010768
O        1.95971603       0.60400110       2.35624541      -0.27725818       1.47250563       0.63770528
O        9.84597326       3.74173581       3.13677325      -1.25010034      -0.26842093      -0.21302956
O       10.46744639       4.17593290       0.34529243      -2.21485378       2.40530181       1.57851720
O       10.12517294       3.09792449       5.62736410      -0.27018612       2.78572633       3.46241265
O        8.22341350       4.10018461       8.53496135       0.56141478      -0.79281092      -1.48272443
O       10.58781906       8.99627647       5.79147523       1.07350147      -2.39222878       2.23184817
O        1.78258115      10.41936105       8.81229677       0.87901086       0.29737223      -0.18374783
O        9.06655048       7.13310621       7.02163000      -2.70205576      -3.00092515      -1.46104522
O        8.07644340       1.70055618       4.19585356      -5.11192373       0.05790256       0.62092905
O        6.11003462       1.27502296      10.48708625      -0.18966457      -1.41962159       0.23802314
O        4.44444228      10.36606935       2.93382669       0.13995479      -1.54034190       0.14074514
O        9.58086229       0.55818089       6.25263163      -0.99959597       0.74704078      -1.93638996
O        6.52384354       7.39752118       5.01385008       0.37004944      -0.20727104      -0.43585857
O        1.05431990       2.37378886       4.42867523       0.60911286       2.19626014      -1.39766096
O        4.67174224       9.10508402       6.24097298       2.19077813      -0.00634408      -3.52219147
O       10.39603687       9.27177529       8.30828884       0.29958062      -0.08394160       1.03500398
O        8.84688685       7.81918359       1.31935022       4.49664349      -0.07262655       1.22007822
O        3.03831224       4.59661985       1.54569951       0.69310236      -2.04760353      -3.23513192
O        4.02278287       0.74453602       7.86163481      -0.42939528       2.53436327      -0.54468313
O        4.29091649       7.00603745       3.95090107      -0.85943801      -0.31705304      -1.41363161
O        9.74660577       9.64067981       3.59699030      -2.03428245      -0.00604714      -4.11270497
O        9.16049779       6.81029214       9.48732219      -0.97974935       1.14207673       2.26100720
O        3.00965117       4.10240031       3.94737292      -1.03916543       2.33947113      -0.85239827
O        2.06064144       7.97937814       6.54023805      -2.41132742      -1.20702049      -0.64879202
O        4.95820916       9.80910450       9.03194241       1.66837422       1.64720767      -0.57262540
O        0.64060495       7.58293274       9.25596181       0.86657470      -0.45613528      -1.62957746
O        1.03530705       1.55334794       7.15033588       0.01027487       2.72727269       1.04734016
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.88183618 stress="0.07679661695385538 -0.00839300335894653 0.005415539777173611 -0.00839300335894653 0.0330174553561929 -0.002884184103056411 0.005415539777173611 -0.002884184103056411 0.06499268617963347" free_energy=-2700.88183618 pbc="T T T" config_type=quench 
Hf      10.86071220       1.06436165       8.38804301      -2.10130489       1.23452907      -1.70478082
Hf       5.54031648       6.48822103       2.71606264       0.06299695       0.10761737       0.99260820
Hf       7.56095999       9.28131098       3.53716634       3.17510567       5.28313047      -1.85503388
Hf       5.77953001       7.82449070       9.75644525      -3.09776626      -0.83921152      -1.62822982
Hf       3.66716090       5.01367047      10.84199102       2.63303032      -2.07942183      -0.59610329
Hf       2.12589680       3.52257878       8.28497521      -0.68306347      -1.90045028       0.45229510
Hf       2.11250917       1.10293795       0.30978866       3.77868812       4.67986427      -4.32862804
Hf       2.49849109       9.03995062       6.95251527       3.08015879       0.17349549       1.65692356
Hf       7.42425145      10.78556781       0.26899599       1.25257325      -0.67148626       3.56638304
Hf       1.24020174       4.18508806       1.81249313       1.53985632       0.31436770       1.05893346
Hf       4.43747661       9.58703056       0.86144840       0.59161325       1.84734786       2.16241010
Hf       2.02824685       3.30407987       4.81284153      -0.18292311      -7.08101518       0.19525715
Hf       8.97225763       7.09228244       1.78901544      -0.89888031      -0.00789263      -1.07027649
Hf       9.01417370       8.08899276       9.40460979      -1.36295335       3.42003748      -3.16531957
Hf       5.34698980       1.10470624       3.35432482      -1.23120471      -1.78307191      -0.20370456
Hf       6.36832842       3.94427751       1.42160297       2.04373019      -2.04736809      -1.76291484
Hf      10.51293537       1.86164533       3.05013206      -4.58420391      -1.42178160       3.83335213
Hf       5.19145846       5.53294284       7.50348058      -2.78638807      -5.38428394      -1.11205898
Hf       2.00101264      10.81887910       3.86750878       2.35270418       1.50934294       0.24940510
Hf       2.91288904       6.23761721       5.23150038      -1.04207602      -0.10317888      -0.16808097
Hf       1.74828886       7.63161187       2.07743181       0.91529528      -0.77728718       1.07427177
Hf       0.07546172       6.20297482      10.26335909       1.60924695      -6.15003881       0.44693046
Hf      10.92492268       5.76183072       5.59384466      -1.68680618       0.88869080      -1.34413016
Hf       4.96960057       0.36857541       9.05726515       0.34968418      -0.02444606       0.56087869
Hf      10.33523457       9.22784545       5.82792046      -1.42946317       5.17572087      -2.48664728
Hf       9.44828038       3.43848307       0.11896248      -2.73359848       0.41091839       1.61184704
Hf       7.90250867       0.82421643       5.67591039       1.03041068      -4.03937475       0.24123737
Hf      10.73966342      10.32825558       0.75116057      -4.42985458       1.26500952       0.18871587
Hf       7.63537439       3.76507443       5.18798563       0.48948084       0.69698207      -3.59327399
Hf       6.00151153       8.89345458       6.48346718       0.35826313       4.04719703       1.80428992
Hf       7.51666860       2.76148098       8.94228656      -0.34551074      -0.21501127      -0.21916779
Hf       4.31428500       1.28532107       6.46409090       6.34705009       6.51802960      -3.80012050
O        0.45532002       0.13343563      10.27480826       0.02967507      -0.20327343       1.16975554
O        0.93476151       1.52240909       4.08432848       2.41748574      -1.78277503       0.58631416
O        5.45541959       3.71458912      10.40856845      -2.91107218       3.06686749       1.11495208
O        1.14079660       0.28422945       1.84011232      -2.33909585      -2.34153592       0.74740397
O        4.31853046       8.93616905       8.09950035       2.18968132      -1.03106782       2.57388908
O        5.28756682       7.74751249       0.63990374       1.22248877       0.96624004       0.99454160
O        6.88780883       0.98183485      10.10386619      -0.33720049       1.56035895      -1.80283660
O        4.08364548       9.26976196       5.87981819      -0.39268105      -1.50252941      -2.65551638
O        6.46161295       4.17771864       3.48457463       0.38607505       2.05559492       2.75354704
O        5.30068121       2.46800797       1.97692082      -1.40179843      -2.81022933       1.70604945
O        5.99733993      10.47760299       2.10597925       1.63925505       0.29387448      -1.85766554
O        0.93350649       6.67195937       4.27339680       1.02728865      -0.83527567      -1.08734778
O        4.78003452       5.30797254       1.45592636      -1.72721409      -0.81077992      -1.71337680
O        2.81786620       3.07158931       0.88675704      -3.42597862       0.98780087       0.68041614
O        7.85630815       2.70765601       1.69581944       2.85157437       1.60045224      -2.26336530
O        3.49243144       1.22565117       4.73451721      -1.30511025      -0.34123203      -3.04037397
O        6.21997212       6.99457607       7.75968697      -0.53921220       1.67718141       0.61199473
O        5.12523021       2.17486084       8.58908833       1.78328366      -0.83056909      -2.44894745
O        3.53564863       6.72605158       3.10815373      -1.07139693       1.35299476       1.59829979
O        9.39254760       8.24554875       3.29301080      -0.42758068      -1.03927484       2.18677676
O        1.75860573       7.19360272       6.80168413       2.33506608       1.31747657      -2.60550377
O        9.49095730       2.37823382       9.57065582      -0.59824644      -2.73231047       0.49448421
O       10.05029614       5.29562423       1.25943807       1.16624215       0.56405467      -0.44405059
O        7.79538323       4.16469844      10.26933209       1.53519829      -0.98773781       0.50430267
O        0.14169353       2.65368598       1.28598007      -0.96040971      -0.21066756      -0.26547262
O        6.28496079       8.06808154       3.89544142      -2.26284336      -3.02522245       1.34698924
O        9.71244121       0.08909126       4.26149013       1.91754750      -0.35494795      -0.81962012
O        6.37917545      10.75419577       4.75655094      -0.34204239      -0.06566013      -2.69535835
O        9.44315687       4.68394360       4.96740086      -2.03250709       0.62106143       0.70485158
O        5.96542273       2.01388532       5.29946284       2.61353136       1.10956987      -0.43071702
O       10.63247410       4.27004526      10.00102620       2.48838178       4.89220212      -0.78421000
O        3.49700202       0.18952795       7.44713656      -4.22899645      -7.11807533       6.26233428
O        3.89870533       0.47163500      10.87791099       0.91670716      -4.22466528       1.94845764
O        2.00076705       4.94742944       9.62689443      -0.95931848       0.74914590       2.08330367
O        4.91078827       5.75974630       5.54207867      -0.83155658       0.98667305       0.37876382
O        6.38660896      11.03664637       7.18364439      -2.38281390      -0.43802501       0.86966432
O        1.33537919      10.02166095       5.78678158      -0.14094973      -0.05223178      -2.77577716
O        3.76906987      10.83078256       2.67025010      -1.46538418       0.68586752      -0.14577660
O        0.30378689       3.68850619       3.94614422      -0.83619718       0.41797503      -4.36961341
O        7.32751242       5.89846117       1.90499036       0.29984119       1.76726304       0.31464838
O        1.29233750       4.53096463       5.97703773       1.13343384       2.69519016       3.16856054
O        7.61862367       4.27600471       7.14861735      -2.83368037      -1.38595530       0.56067609
O       10.64073034      10.62279690       7.21857758      -0.66051309      -1.27641258       1.76663441
O        0.97337624       2.16518441       7.34967055      -3.50004350      -0.32335418       1.37669883
O        7.44412068       8.82804894       7.95228156       2.66082695      -0.93880494       3.65899474
O        8.53445030       2.04195870       4.22280653      -0.75733322       3.14315774       1.61037124
O        8.89321178       9.88214514      10.44952195       2.89180249      -2.16810395      -2.63143546
O        2.85169309       8.39175788       0.72602066      -0.57598852       1.56105677       0.12506790
O        8.96248868       1.60318969       7.37794374      -1.71374406      -0.34595521      -1.06170929
O        8.46862413       6.94465146      10.81565984       1.13142328       1.15273421      -2.52236081
O        2.79362321       4.35317497       3.49079854      -0.42692035       0.84567220      -0.59366536
O        4.07198528       6.56236153       9.75336661       3.33255621       0.60444835      -0.31147390
O        2.62897071       1.72701465       9.47574273      -3.16963693       2.63301174       0.43893006
O        8.87999032       0.37126207       1.40601952       4.03226744      -0.29106274      -0.59558599
O        1.47285347       5.95732967       0.66505709       1.07751386      -0.65238377       2.56104506
O        5.83458357       9.69666350      10.24792682      -0.88533516       1.22497473       1.14910560
O        2.10365958       8.97109080       3.34068216      -1.52369765       0.71090010       0.10833194
O        8.30729085       9.75310703       5.46469060       0.77718072      -2.03168217       1.52098661
O       10.87877626       8.39940998       1.04829936       1.56136468      -1.23308325      -0.64770021
O        3.21460796       5.28832313       7.62356901       2.48286209      -0.23494571      -1.73332180
O       10.17248354       7.46044777       6.26165216      -0.86907701      -1.34255514       0.15875543
O        8.09024023       8.98099837       1.42185277      -1.46643219      -1.52026126       1.26253654
O       10.87430264       7.12246666       8.54956923      -2.29556133       1.06479761       4.29394515
O        3.14633005       2.72920913       6.96240207       2.68312395       1.12708778      -4.14686602
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.71416792 stress="0.07145662124493785 0.0011054535043181677 -0.006469811820636948 0.0011054535043181677 0.04011716928431166 -0.007738399099725523 -0.006469811820636948 -0.007738399099725523 0.05618809033366717" free_energy=-2713.71416792 pbc="T T T" config_type=quench 
Hf      10.56130561       0.90645955       8.46750173       0.85511612       1.80531942      -0.12927582
Hf       5.49324725       6.50350402       2.89071535       0.58488111       0.66791234      -0.09493449
Hf       7.89031976       9.33748616       3.55569002       1.34153004       2.14876624       3.97010551
Hf       5.57833108       8.07771520       9.57071325      -5.01828342      -3.57584081      -0.05139485
Hf       3.91325512       4.87227851      10.85180040       0.70302811      -2.02403212       0.83837893
Hf       2.06942527       3.62095627       8.17102561      -0.56060477      -1.13212847       1.85532840
Hf       2.10944331       1.39516971       0.05391516       2.94301435      -0.14884144      -1.13541972
Hf       2.55534004       9.08132764       7.12823118       0.45411834       0.64059075      -1.91138515
Hf       7.46940621      10.77470534       0.21516914      -1.62301600       2.53293616       1.44008349
Hf       1.22724297       4.34196139       1.82395506      -0.81338891      -0.84828622       1.29220514
Hf       4.47014134       9.61310427       1.06933221      -1.31459567       1.65086149       0.49981433
Hf       2.10700635       3.25355280       4.74572135      -1.32423892      -1.23644091       1.74965189
Hf       8.81754324       7.12413888       1.75228952       3.56627498       0.64847548      -0.93839038
Hf       9.16534083       8.37064007       9.33820192       3.39610064      -1.55963014      -1.32231202
Hf       5.37842438       0.96153487       3.23275010       4.12178309      -1.83614925       2.41855769
Hf       6.32061974       3.64105254       1.56606502      -2.43035034       2.45422121      -1.59836668
Hf      10.14396087       1.67457122       3.24139365       0.24543952       0.01416541       0.04538306
Hf       5.16252327       5.35619472       7.37744602       2.27579702      -0.76950270       0.88554949
Hf       2.19100921      11.04294659       3.85712570      -3.83735413      -2.99646680       0.35380652
Hf       2.92670785       6.19492596       5.15427326      -0.09674115       3.35503931       0.32356654
Hf       1.92015161       7.70984666       2.31825935      -1.03651889       2.57119786      -0.14775444
Hf       0.04093940       5.92584222      10.40089013       0.84414154       2.26334287      -3.32092965
Hf      10.75999449       5.80367148       5.70920057      -0.06360397       1.62387118      -1.74281438
Hf       4.91334108       0.46637343       9.07233066      -4.25156670      -1.09714794      -0.18765768
Hf      10.39378695       8.99481696       5.86918175      -1.59760189       1.27268723       0.04139649
Hf       9.60977461       3.58831565       0.20042641      -7.60682510      -0.87818655      -5.32689437
Hf       8.20697356       0.51720184       5.70051626      -1.05124582       1.60740394      -2.05027386
Hf      10.65018906      10.39836287       0.53112707       4.08674258      -0.54227288       3.28683888
Hf       7.51882966       3.79855399       5.09404765       0.67720004      -0.97099487       0.33968422
Hf       5.78584512       8.89364896       6.39494984       0.88493042      -5.25682522      -3.30510342
Hf       7.48211429       2.68339359       8.81337119      -1.03750669      -0.24850090       0.00426333
Hf       4.49361792       1.32527357       6.23914414      -0.02565405      -0.94563980       2.12431762
O        0.85133735       0.39357470      10.03180211      -3.36959035      -1.33158071      -0.68638346
O        1.00247416       1.60009306       4.57638441       0.97978616      -2.84253384      -2.25286337
O        5.45730240       3.44756269      10.80954367      -2.86755072       1.95164955       1.75543807
O        1.02077292       0.43850665       1.43156008      -0.54778091      -0.16987265       1.81179253
O        4.22388350       9.07904474       8.37604092       0.76259780      -0.05271138       1.92618548
O        5.52538215       7.95475673       1.05898112      -1.27681361      -1.47455125       0.48996414
O        6.58345735       0.97142367       9.91195138       2.87642034       0.87994339       0.07450084
O        3.83944207       8.51088531       5.81870400       1.02954195       0.85421187       0.24043838
O        6.45410269       4.72000618       3.81805146      -0.86542626      -0.70136895      -0.71160077
O        4.98018436       2.41193597       2.21012325       0.36037248       2.41528857      -0.29906441
O        6.23178883       0.25088273       1.55466350       0.08071788      -1.68833516      -0.85241070
O        1.04406100       6.58936337       3.78246761      -0.22633518      -0.67785171       1.30424156
O        4.62541621       5.31196865       1.68859208       0.94930751      -0.65202555      -1.68452540
O        2.75916964       3.23670789       0.81913702      -2.71292602       0.91510606       1.44909298
O        8.03919222       2.99018758       1.74311615       2.43320451      -0.20808018      -1.03520147
O        3.80046147       1.24230226       4.43761890      -3.30690839      -0.02263586      -1.19166158
O        5.69662567       7.22793855       7.41080995       0.90400805      -0.11539318       2.02164444
O        5.32721232       2.01555454       7.80157482       1.96685878       0.40841143       4.72366849
O        3.79438872       7.56659788       3.35577300      -1.12226283      -1.79526946      -0.33075635
O        9.32891870       7.99329959       3.90467677       0.63096405       0.14558555      -1.23036879
O        1.74871516       7.38816965       6.41400456      -1.17707246      -0.95914689       0.35393698
O        9.47900131       1.72899888       9.77736324      -1.22280871       1.69241657       1.85626166
O       10.39990624       4.97698565       1.20627422       1.52665280       4.88299538      -0.18562942
O        7.48999043       4.14746955       9.98838588       2.59625108      -1.94048835      -0.74693835
O       10.81593164       2.74681234       1.13270620       5.57193736      -4.37512765       2.48700556
O        6.64511381       8.32723516       4.59615801      -2.57100596      -1.20656471      -1.08511315
O        9.86640619      10.97688106       4.25352890      -0.40983846      -0.07147102       1.69472141
O        7.17196219       0.03388209       4.03747728      -1.03269908      -0.93630104      -1.83483636
O        9.28512393       4.81209889       5.25769239      -1.36437051      -0.61654119       0.14379701
O        6.32902670       1.65342353       5.38764007       0.18172312       2.11121372      -0.64004211
O       10.25034890       4.46564873       9.39498557       0.25676900       1.31959564       3.64597917
O        3.17727591       0.34071030       7.56149125       1.03288593      -1.04977121      -0.88291695
O        3.74700748       0.19697912      10.81433251       0.19449687       0.40200801       0.11780550
O        1.73111517       4.83475063       9.90403036       0.79009835      -0.16127429      -0.20371016
O        4.87065838       5.80617008       5.54729514      -2.20399541       0.38326772      -1.70837691
O        5.53682821      10.62022487       6.70835306       0.15396416       4.96784698       1.81468378
O        1.34904805       9.86624124       5.54017364       0.21648145       0.81405143       1.29572651
O        4.03988292      10.71574376       2.85766765      -1.90930555      -2.72224371      -1.58505070
O        0.00091780       3.57619671       3.52398920       2.74838764       0.38073403      -1.36357945
O        7.50187311       5.91322811       2.09661239      -1.85743564      -0.30185726      -0.74270641
O        1.26116549       4.62944286       5.96532377       0.95187424       0.02172533       0.61931069
O        6.77816568       3.94126963       6.91784444       0.52847395       0.84616195       1.14920520
O       10.37983374       9.69058931       7.87004188      -0.36846367       1.07226602      -1.44390655
O        0.40616171       2.61967171       7.80402045      -0.44882341      -2.28662898       0.18179513
O        7.17848157       8.55387690       8.95874316       5.64552252       0.81145466      -1.64335470
O        8.78846787       2.20462076       4.50654947      -0.36842905       0.92512658       0.39960567
O        9.22628364      10.17820007      10.34154057      -0.73546088      -1.62333576      -0.84589940
O        2.73360943       8.90010802       0.74883180       0.88687376      -0.73460157       0.99329135
O        8.70300250       1.32356692       7.54243630      -0.23042504      -0.09794268      -1.38092354
O        9.00856369       6.98570481      10.78447340      -0.34536515       0.86309712      -0.43384064
O        2.88715088       4.74209134       3.83123393      -0.30900440      -0.86219948      -2.07670281
O        4.94288829       5.93280177       9.45865623       0.30302523       1.42508387       2.53124417
O        2.75306114       2.24429724       9.44791439       0.15691017       1.83773584      -1.32881371
O        8.95247703       0.43285765       1.73489801       2.37971931      -2.17310903      -2.38646829
O        2.04652628       6.02328890       1.09369771      -1.03943704      -0.91974901      -0.03676485
O        5.83609350       9.79881294      10.60008862      -0.45155188       0.35071028      -0.71473412
O        1.09813500       9.42294298       3.07849611       2.48917386       0.74633830      -0.13878034
O        8.14264312       9.72799945       5.90298365       2.20276789      -1.32522461       1.10060937
O       10.99885692       8.17121754       0.82676669      -0.80449253       2.16242401       0.55808817
O        3.36003324       5.10024513       7.86560470      -1.17692560      -0.36602623      -1.28480458
O        9.62386178       7.28141242       6.53098948       2.50819395       0.44081935      -0.38862591
O        7.68518037       8.70063374       1.77836978       1.03378372       0.66193333      -2.51821139
O        0.04188886       7.40279264       9.03143436      -2.21903805      -0.71728670       1.75756735
O        3.53379913       3.05313772       6.08805521      -2.07920460       1.29999490       1.17194089
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.40592712 stress="0.0568479039374084 0.006883620511509589 0.014644935043605901 0.006883620511509589 0.0686236657510962 0.002180142553981275 0.014644935043605901 0.002180142553981275 0.07808486038045676" free_energy=-2702.40592712 pbc="T T T" config_type=quench 
Hf      10.66564166      10.72817715       8.00993380       0.02263429      -0.36335736       0.47195976
Hf       5.92744612       8.26640199       3.92704506      -1.46432641       2.26130705       2.27158916
Hf       8.77708013       9.67229244       2.53770262      -1.21733023      -0.14276538      -2.93931381
Hf       6.79118431      10.42125986       9.88989399      -1.27229191      -0.59681951       0.13225223
Hf       3.68554874       3.84888391      10.69957107      -2.25315727      -3.03767341       1.54162309
Hf       1.05121228       3.29113843       8.47487915       1.73847583      -1.11105006       1.16267910
Hf       0.73483149      10.73569063       1.77778442      -2.17544407       2.20393015      -0.52198137
Hf       3.77554659       9.57551253       6.87891870      -1.22054938       3.99864446       3.96313444
Hf       5.68862280       0.78960869       1.55137938       0.86625747       3.27702524      -0.00282296
Hf       9.86148684       2.78721081       0.68751645       1.74563129      -0.63235857       2.89843590
Hf       3.59215681       9.41723333       2.10486318       0.39183228       1.41131665      -2.84500816
Hf      10.02350589       1.61262097       4.62688905      -3.46203795      -1.66313660      -4.11943010
Hf      10.32822248       6.38152289       2.24410120      -0.04246555      -2.49396530      -1.18158371
Hf       0.54650125       7.29427555       7.53664202       2.25183812      -3.24372800       0.77140103
Hf       2.22186254       2.41868038       2.55868870       3.49877809       0.74389101      -3.22964463
Hf       7.19524417       6.83000675       0.52870910       0.78560156       2.04250607      -1.29060652
Hf       7.27371633       3.99851278       2.82098227      -0.42743096      -0.49165153       1.35980693
Hf       5.42967821       5.37091701       8.73158159       1.56939916       1.46399600       0.65999694
Hf       1.99279128       1.37522262       5.67797114       1.75573352      -1.75862791       0.33545069
Hf       4.90176407       4.90481960       5.28721705      -1.65448165       0.24109043      -7.10529913
Hf       2.62209945       6.34698646       2.55120909      -1.26452464      -2.56087919       0.24700903
Hf       2.43410532       6.89473829      10.32496968       0.02493284       1.40032577      -0.51431468
Hf       1.03304803       5.22686971       5.22480318       1.91723540      -4.78236511       0.90440812
Hf       3.15191785      11.09790340       9.92860313       0.41870386      -1.10197395      -2.86787473
Hf       0.78815174       9.00259158       4.65685501      -1.05757737       1.00375553       2.54053892
Hf       9.52322560       4.80608168       9.61799308      -1.27436009       0.83793955       2.91142306
Hf       7.48219748       0.05448875       5.98865373       1.79417363       0.20420286      -3.05229099
Hf       9.84133670       8.44561861      10.63511477       0.99933647       0.50399472      -4.75571205
Hf       8.85126805       5.22472710       6.04604039      -2.13564816      -3.89327940      -0.11743377
Hf       7.00846719       8.19075700       7.19202258       1.16730226       1.38368358      -0.45492768
Hf       8.40641919       2.19362911       8.41285726      -2.99719002      -6.32350406       3.38937486
Hf       4.96772031       2.30029293       7.37609092      -1.22698409      -0.81771551       0.56467292
O        1.18329125       6.56141551       0.89307148      -0.46096682       1.75316397       1.25858050
O        0.47689323       0.15310815       4.70604986      -0.93992403      -0.59189658      -0.14403673
O        0.51607711       1.85026414       1.81621766       1.05173476      -3.06169767      -1.16492443
O        5.52302305       4.22616018       6.92920574       0.03569708       1.55932284       2.34825249
O        2.71206742       6.90223922       8.43457543      -2.56218159       1.45363413      -2.52288946
O        3.86878058       8.06470034       0.43842368      -2.07222841       0.30875057       2.66785971
O        4.17273586       6.06897882      10.07587235       1.14045237      -3.87071017       0.25198550
O        7.32476734      10.27895465       7.64938292      -2.09337583      -2.52791557       3.35973969
O        7.05370392       8.38892416       2.45845028       0.89593320      -0.87831943      -1.09530938
O        7.27176109       2.12485415       1.96836002      -3.28417590      -0.17179201      -0.85370088
O        5.06904836       0.26427347      10.81698762       0.20404774      -0.49094062       2.76408304
O        9.70602614       0.20334110       2.81131462       2.55763478      -2.19336300      -0.69831193
O        6.63138407       8.27440075      10.19280862       1.83986574      -0.39384862       0.65807349
O        4.03991791       2.26966530       1.27006474       0.85458586       0.05362246      -0.76180806
O       10.44367580       9.95607593       0.48034286       2.52317603       1.68565304       2.59284450
O        3.54858640       2.45938052       6.00549431       2.55360872       1.40751095      -0.16431789
O       10.51490271       5.28400035       7.92494527       0.77438284      -0.06035245       0.15726775
O        5.54725360       7.04532040       7.54308342      -1.90487482      -0.83773022       0.76439193
O        0.89730728       5.64285624       3.30108443      -1.62794281       1.07843502      -2.16983912
O        7.90709825       9.24906867       5.33495684      -1.86808831      -1.94372174      -1.41048963
O        1.88997650       4.16607443       6.90310793      -2.35028671       1.00787919       0.38400463
O        9.86523480       1.06187182       9.09433895       0.06698973      -1.38188183      -1.58360333
O        8.17761351       5.79421753       2.12974551       0.06715950      -1.13215425      -0.34527587
O        6.41331368       5.28908120      10.85450850      -0.06052553       0.14774775      -1.28237577
O        8.41950359       3.22676888      10.62316300       0.10604333       1.14056378      -3.86392481
O        7.87136122      10.51196259       0.58278865      -1.65536392      -0.36613392       0.72266429
O        1.71182430       9.42926619       3.04426891       0.34676352      -0.38083765      -1.54948536
O        5.25750067       4.29917161       3.38548204       1.60530306      -1.46759570      -0.14148182
O       10.27193844       6.05368294       5.09326714      -1.30654353       0.11103560       0.21696640
O        4.75779741       3.33920388       9.15118191       0.74323637       2.21740430       0.38804799
O        0.01187735       2.67476448      10.22232073      -0.21041431       2.54435153      -1.83442451
O        2.63554728       2.04114519       9.88864840       0.54572054      -1.26507269      -0.57749208
O        2.04688205      10.00547393       0.47280538       1.45370924       2.42303358       0.34669535
O        2.04148885       4.46362796       9.82651744       0.70238506       1.79256466       0.87353140
O        7.31768815       4.69722737       4.67736380       2.83990311      -0.23100552       1.89996157
O        6.68601055       1.78972298       6.68819326       1.91221241      -1.05316514       0.30143848
O        2.65173030      10.39000944       5.44317969       0.04126014      -2.00687595       1.76758716
O        2.95038814       0.74976249       3.15913898      -0.75406994      -1.42044205      -1.60476232
O        9.66080385       3.09093472       2.67366707      -1.16553988       0.66585506       1.13023279
O       10.34550991       4.69404355       0.53756769      -0.78526986       1.73124509      -0.90521395
O        9.84170202       3.23554405       5.52644280      -0.03073088       2.08856882       1.75486740
O        8.01303309       3.85974316       7.81897610       1.66859102       4.60703122       0.29524100
O       10.89012001       8.78294794       6.77395575       0.41657834       2.27966637      -2.49676889
O        1.93116137      10.01573861       8.37330762       0.08523310       1.82700426       0.50450930
O        7.90110626       6.43325389       7.29697542       1.27359080       1.41237961      -0.99886020
O        8.05583931       1.11693926       4.16394436       0.87575913      -0.71711064       3.97495278
O        6.97938315       1.20635475       9.49022210       1.28641698       1.08336376      -1.85385452
O        5.45290710      10.22080802       2.76587862      -2.20575084       1.02457856      -1.41901366
O        9.46478740      11.07626087       6.51478369      -0.75532610       2.76941790      -1.09799725
O        5.63859745       6.51919621       4.45347248       0.16917242       0.71530938       1.46960715
O        1.88208592       2.77810097       4.32098386      -3.52200058       1.13128355       2.07062531
O        5.33125863       9.23184166       5.76938674       0.67564105      -0.51284958       0.39334253
O        9.42401995       9.37512677       8.91625172      -0.07142197       0.52854133       1.38664717
O        9.06658703       7.99078999       1.33569775       0.72379722      -1.58677605      -1.88338168
O        2.84026170       4.67351643       1.84106878       1.30458015      -1.46622265      -2.05936798
O        4.07428262       0.64119408       7.45532471      -1.09216744      -3.65139512       0.11172237
O        3.86135607       7.99602179       3.29117519       0.46060584      -1.26944739       0.44948137
O       10.54288423       8.09958854       3.12341551       0.77414588       2.63462365       2.67806448
O        8.94273607       6.63263065      10.09285721      -0.69732762      -1.21803417       1.22493667
O        2.89812432       5.10319792       4.61794393       2.71284327       2.00410023      -0.52115080
O        1.41565529       7.05191663       5.51325577       0.61327504       4.88154465       0.76791995
O        4.58840960       9.95033096       9.02608493      -0.27714628      -0.88785151      -1.20039005
O        0.45230270       7.90239294       9.24974167      -0.90496740      -0.26618355       5.10905984
O        0.65161837       1.68259187       7.19355296       0.95450959      -0.72862162       0.03175455
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.54112737 stress="0.02860095091583551 -8.626462788540023e-05 0.005344965510559022 -8.626462788540023e-05 0.022880941135999883 -0.005212237646951939 0.005344965510559022 -0.005212237646951939 0.03937100769733065" free_energy=-2706.54112737 pbc="T T T" config_type=quench 
Hf      10.31753817       0.15033808       8.21286970       2.03004056      -2.15157855      -1.24722447
Hf       5.33746244       7.96576259       3.19560688      -1.07388512       2.41815101       1.71372095
Hf       9.21256512      10.04630214       2.64902277      -0.30491638      -2.84173523      -1.99970420
Hf       6.07560449      10.17323062       9.80118204      -3.57335128      -0.83217758      -0.37506648
Hf       4.24552958       3.48618397      10.93871940      -4.34877798      -4.26245608       4.67596135
Hf       1.16765127       4.10589692       8.15317748      -0.48728966       0.07779994       0.49089334
Hf       1.00296810       0.73454903       1.76041080       4.98175996       1.35091764       1.99799693
Hf       3.51277418       9.15403618       6.97111581       4.47787606       2.84546052       0.30789085
Hf       5.57710571       0.45130125       1.89064872      -4.52558022       1.33487920       1.83862080
Hf       9.45770300       2.86331442       1.03677034       5.91784039       0.78763362      -2.79307128
Hf       2.71298934       8.96904459       1.77795503      -5.04593234       3.36907831       3.64627487
Hf       9.99810040       1.82806658       5.10570908      -1.16001123      -0.85432593       0.24370227
Hf       9.95061831       5.43759223       2.60937383       0.05433445       0.84843756       1.59360461
Hf       0.88799751       7.49448015       7.25385187      -3.27159374      -0.61500324       0.50068282
Hf       3.58691345       2.87547413       3.15586264      -0.68039033       1.74779117      -1.52927492
Hf       7.43504561       7.26223551       0.70899648       3.55716315       1.19433024      -1.16075524
Hf       7.44065562       3.18833787       2.86699730      -4.83035385       3.08863427       5.26665525
Hf       6.38694430       4.96994490       9.15405584      -2.96271166       0.85338689      -6.38123932
Hf       2.40197264       0.98193093       5.63313561       1.13260817       3.04508939      -1.77056493
Hf       5.06813567       5.06531184       5.23063723      -1.28352490      -3.08519906      -0.30679300
Hf       2.38467633       6.09107197       2.62422752      -1.86012657      -6.58338296      -3.08053373
Hf       2.90284951       6.73233425      10.20055569      -1.77762749      -0.94125474      -0.58229150
Hf       0.76913011       4.38817902       4.98990999      -1.23477997      -2.49379888      -4.22210253
Hf       2.93168707       0.14314882       9.46939119       0.17371481       0.83191734       0.75638869
Hf       0.47250515       9.75813235       5.14978143       2.68895110      -3.56136217      -1.43213785
Hf       9.39735799       5.33224797       9.73534188       3.47048127       2.93502188      -0.76209106
Hf       7.16691211      10.92919759       5.27860960       0.10416369       2.50121302       2.83053116
Hf      11.03360994       8.99253750      10.67677471      -0.65308004      -5.17091703      -1.46402440
Hf       8.56261797       4.88162249       6.10758222       3.08599765       3.06080486       2.03372362
Hf       6.97749601       8.00648362       5.91479947       2.19756953      -3.06361226       2.19755212
Hf       7.64748478       1.85466955       8.20770510      -0.27557613      -0.89176372       0.30328568
Hf       4.31185703       2.35419776       7.70348013       1.01695914      -1.73863080      -4.31629693
O        1.25162380       7.26318086       1.61526975       0.35274181       1.32155738       0.71247433
O        0.07653503       0.32651617       6.01624693      -0.48590915       3.20061574      -0.20766435
O        1.97677131       2.40044715       1.63913687       0.88537096      -0.79651410       0.74113648
O        5.07750908       4.00415500       7.56187013       1.04404563       3.64037686      -0.37368418
O        2.65936664       7.79319918       8.08107696       1.33753252      -1.46034780       0.89356355
O        3.53943047       8.17273081       0.47999597       2.41399715      -3.40997919      -6.13637605
O        4.75793303       5.13241469      10.58739398       3.59529736       5.96192884      -2.95926372
O        8.27046563       9.74799564       6.38000651      -2.03002087      -1.45967023      -1.39502463
O        5.92617566       6.86120286       1.84513775      -0.77402942      -0.21339809      -0.81332305
O        6.22637931       1.51063103       3.58589513       1.61681771      -0.14860259      -1.16286264
O        4.78382425       0.28076127      10.57625272       0.57730031      -1.32734605       2.72619451
O       10.56305847       1.26016894       0.98626837      -4.67934612       1.31758713      -0.84420119
O        6.88497178       8.61583248      10.44489106       0.25537032      -2.69172955       2.61303973
O        4.82091804       2.25579484       1.32479251       0.19722551       1.93866527       0.61154731
O       10.70870079       9.69866383       1.17492172      -1.78318912       2.40750353       4.80871286
O        4.35985129       2.64979329       5.57653446      -2.61549830      -0.58037825      -0.15136612
O       10.41469484       6.36151248       7.69071496      -0.15323723      -1.58288117       1.59069587
O        6.61918683       6.40344932       7.47304577      -0.09255978      -0.35192426       0.23328079
O        0.86155515       4.72883167       2.85672341      -1.56583469       1.80261114       2.05101785
O        6.44015058       9.33257114       4.36998200       0.42033744       0.05870179      -1.19281054
O        1.52866699       5.15454539       6.42717393       0.60850304       2.71883352       4.04726349
O        9.87225034       1.81504261       8.92506444      -2.81145967       0.39195884       0.20728061
O        7.94341253       5.20180889       2.32915504      -0.64117267      -1.74833720       2.89281199
O        7.52433970       5.70024912      10.37176633       0.94722512       1.82489276       3.43298602
O        7.66137257       2.58782305       1.04858249      -1.14539461      -0.09292765       0.56066690
O        7.26037735       0.09478314       1.48378680       3.36662004      -2.44514246      -0.63248495
O        1.14733585      10.57630581       3.35538757       0.67023605       0.65449195       0.23407064
O        5.38572316       4.29961980       3.46871660       2.08693252      -1.37273420       0.19177222
O       10.08985022       5.51710692       4.67408057       1.06330468      -1.24034969      -0.09106608
O        6.52108869       3.08619831       9.45069090      -0.48240939      -1.94921395       0.77619629
O       10.93000387       4.15530337       9.83061107       0.08249036       0.06562125      -1.46367411
O        3.72637540       2.10594226       9.68945991      -2.16752342      -0.29966107      -2.90582257
O        1.84426781      11.02085621       0.21656934       1.57456368      -2.79796901      -1.66020305
O        2.61944401       4.91655501       9.15389322      -0.66311564       0.77332046       0.28656726
O        8.01955902       3.41857374       5.19142214      -1.26153287      -2.47507358      -3.16831862
O        6.06773246       1.07781825       7.17709447      -0.15773623       1.72432232      -0.04365507
O        2.84948716      10.19678384       5.38631230      -1.87971930      -1.17926034      -0.13054028
O        3.55560727       1.12128702       3.39513148      -0.17406352      -3.02823665       1.71014975
O        9.79791302       3.21939446       3.05560056      -2.55202519      -0.77535680      -1.45404230
O        9.45251607       4.94299537       0.80367598       2.96485606      -2.76345142      -3.32330744
O       10.46148072       3.32960543       6.15085883       0.93787013       1.56512223       0.36924658
O        8.30668016       4.43712851       8.20236000       0.25971801      -0.61843763       0.30598385
O        0.25443154       9.33362534       7.63935184       1.31992065      -2.38195563      -3.23630801
O        1.17276156       0.39748273       8.42025944       0.26510782      -0.04558091       2.63793916
O        7.70651744       6.21113653       5.10083871      -1.41869238       1.41607059      -0.20067732
O        8.72879275       0.25482907       4.15399014       1.06580404       0.75183092      -1.49490375
O        7.34503954       0.05518551       9.01537752       3.79190406       3.01076654      -1.01689179
O        4.35944253       9.73475663       2.43926048       2.89698812       0.87264215      -0.27024672
O        8.60083728       1.25057127       6.48445641       1.23863224       0.00894116       0.29107452
O        5.23125102       6.97401473       4.97612127      -0.07841415       0.63818405      -1.32463381
O        1.24214798       2.30561948       4.20752509      -0.67585097       0.49265495       2.77894727
O        5.51333008       8.90849721       6.57193254      -4.26703549       1.62737759       2.15837920
O        9.94921034       9.77939800       9.47024791      -1.82560220       2.56151805      -0.64902385
O        8.14965210       8.39522950       2.51267289      -0.14017590       0.29407029      -2.01420552
O        2.82671335       4.67333793       1.09148678       1.98263319       1.89194841       0.18126659
O        3.36054718       0.33367521       7.32487874       0.47768818       0.69994463       0.73918701
O        3.27806514       7.65277945       3.12224623       3.01630303       1.87122291       1.82290169
O       10.41440294       9.14552714       3.86717623      -3.06699942      -0.68688716      -0.34225362
O        9.44986818       7.38184366      10.99401354       0.41123000      -0.01996492      -0.30117263
O        3.24904053       5.02398124       4.31235109      -1.24913531      -0.17898968       0.28751267
O        1.21137551       7.80805065       5.37380838       0.11636728       1.09817649       0.82703668
O        4.26358754       9.73816193       8.81676117      -1.07408599      -0.29887899       0.11093511
O        1.11495759       7.37762163      10.16549432       1.59070404      -0.31302575      -0.90937150
O        1.99819447       2.72596588       7.03434074       0.94017888      -1.07260237       1.06322717
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.10242065 stress="0.042168511893691966 0.002009040057264578 -0.007941458272962961 0.002009040057264578 0.05391934482033855 0.01128269827141395 -0.007941458272962961 0.01128269827141395 0.039816006176739235" free_energy=-2700.10242065 pbc="T T T" config_type=quench 
Hf      10.30286852       0.36496340       8.19168913      -1.09601204       2.61679694      -0.34803938
Hf       5.83715826       8.97498460       3.36292249      -2.39063545       0.77430301      -3.91446774
Hf       8.66983428       9.61425544       3.05261634       5.13644308       0.44614725      -6.93482278
Hf       6.07522617       8.10274693       9.75808792      -0.69461582       5.28517274      -0.18652047
Hf       3.05461389       3.91378772      10.66535564       3.29435249      -4.03059975      -0.43251506
Hf       0.54823356       3.45417348       7.80659503       0.26854248      -1.81912070       2.28419475
Hf       1.65159647       1.11221606       0.35054701      -6.11391981       1.86902930      -1.34967161
Hf       3.27267261       8.64047367       7.44832205       1.49865816      -0.38713221       2.63097750
Hf       8.09964530      10.49296117      11.08037039      -1.05827499       3.36923806      -1.38732057
Hf       9.70280600       2.65851259       1.76723662      -2.18844884       0.55811677       1.88463844
Hf       3.20983978       9.68972205       1.71383029      -0.65926113      -0.20437820      -2.02762103
Hf       0.78825270       2.28041903       4.87794194      -4.32717692      -1.85639556       1.30512043
Hf      10.37795226       5.79451910       2.76659360      -2.46887455       1.85708049      -2.89336115
Hf      10.81276515       7.74229835       7.93207010      -5.04577523      -2.89944389      -1.73570008
Hf       3.32012050       2.31755959       2.98499010       4.00277925      -1.61472890       0.20559684
Hf       6.94806820       5.86083122       1.08510603       5.21220890      -2.67033875      -0.80069025
Hf       6.58244724       3.09819562       3.50475375       2.22916054      -0.34108781      -1.72988410
Hf       5.60252142       5.38807271       8.27492935      -0.30442974      -1.61444491      -0.91192521
Hf       2.62537280      10.49576201       4.43036155      -4.01738986       2.56532055      -2.17286557
Hf       4.64638185       6.12456975       5.15861991       0.69377803      -1.33934077       3.42046489
Hf       3.24312540       6.13848176       2.65567098      -2.40966467      -2.18239623      -2.00643521
Hf       2.22441279       6.82743773       9.89381756       0.51621357      -1.02605134       0.98075982
Hf       1.06082461       5.72432262       5.21691938       0.42345562      -0.02195692       2.71104236
Hf       4.47327762       0.04944988       9.57056830       5.42983380       2.88116526      -1.53372945
Hf      10.68304483       9.30622619       5.36686459       2.68482284       1.88404594      -5.52971505
Hf       9.65230592       5.39621987      10.24636168      -2.25921608      -1.98503545       2.50315097
Hf       7.25334115       1.15631240       5.85869338       1.08127910       2.34069743       1.56079779
Hf      10.86998476       8.49810348       0.28859354       0.12777407       1.30463455      -0.65172283
Hf       8.72843165       5.28885584       6.41794935       0.09488155       0.35961705       0.32106722
Hf       6.68830289       8.52937933       6.16238475      -0.59832203       2.13981320       2.13107549
Hf       7.43236051       2.68169293       9.14872407       1.75932803      -7.70798095       4.44492612
Hf       3.79331175       2.47753177       6.33447010       0.83200455       0.15232346       2.05610649
O        2.19105108       7.96394443       0.34623778      -1.55772595       2.11926208      -0.24663840
O        0.66362779      11.05109142       5.24975716       0.13555928      -2.85315856      -2.62656467
O        1.33112195       2.17377420       9.69986965       1.76549087      -0.30795654       2.59020702
O        4.15247787       6.75728923       9.18716441       0.06460172      -0.78253438       1.88828115
O        1.47952001       7.97463185       8.36464385       5.46372903       0.44248270      -0.14480529
O        5.97361943       6.85734504       2.24076443      -1.15502632       3.91977059       2.15298075
O        5.00488641       3.56482641       9.97542111      -1.32585099       1.98076847      -1.18716703
O        6.43521201      10.49851498       5.48053684      -0.30728259      -2.13936780       0.56353068
O        4.50303265       4.80399583       3.45054003       0.22858493       1.86429564       1.60918577
O        5.30149016       2.01087356       2.44524592      -2.95549176       1.55606216       0.01850834
O        6.88853070       0.80760944      10.12760368      -1.25357761      -0.12199069       0.18376414
O       10.68648667       1.30011900       1.10906289       3.64066280      -1.12959662      -2.84730684
O        6.63310838       6.23571974      10.21159488      -1.71549000       0.91683042      -1.79587391
O        2.85027112       2.36845298       1.01276704       0.65939555       3.97869525      -0.24382842
O        9.98139978      10.02335217       1.18539810      -2.13264481      -2.12195314      -0.29837208
O        2.62362061       1.32713750       4.85640316       2.19956522       1.04157871       0.98143791
O        9.05991759       5.99831971       8.42456522       0.69592011      -0.06677862       1.44973073
O        4.57421158       7.36571095       7.04095353      -0.33859718      -2.29104543      -1.07596773
O        1.23654896       5.97705983       3.21274036      -0.97494769      -0.19306104      -0.09243117
O        7.55247972       8.79854449       4.17687247      -4.07329179      -7.13667150       3.88466436
O        0.29340204       5.75409075       7.56799341       0.38246058      -0.67995502      -1.20957323
O        9.42706337       0.39179141       9.98312464      -0.91804701      -0.81518009      -0.96098042
O        7.42636241       4.67697516       2.54653121      -0.69086076      -0.44239972      -0.02019036
O        8.07436332       4.28716375      10.87922522       1.03938578      -0.92780688      -1.06874907
O        7.95467664       2.00364764       2.56173012      -0.13258366       0.38946619      -0.21213310
O        6.95115683      10.36449621       2.44705121       0.80955935      -0.93258406      -1.78835170
O        1.69883531       9.36864028       2.68217799      -0.47439824       0.05719626       1.55319082
O        5.07611233       2.18080796       4.89273399       0.22619898       0.63481262       0.77507500
O        9.69031874       4.94550120       4.34584153       1.47981479       2.33488153       0.75657220
O        4.70281772       4.54048955       6.51354055      -0.23693924       0.72696176       0.81970409
O       10.00257524       2.71550372       8.90344157      -0.79240245       1.95362331      -1.05957941
O        3.94153809       1.34978325       8.07411196      -0.43412774      -0.81316191      -0.74505095
O        3.06470073       0.03067350      10.77665058      -1.05838037      -1.46871782       2.78177225
O        1.98812129       4.81347010       9.44103369      -0.80615965       1.34458148      -0.95493310
O        6.65595229       6.17944614       6.62371120       1.42857195       0.71076367      -0.64421567
O        6.47978464       1.80029188       7.43928786      -0.59434315       0.35215516       1.16547003
O        2.63845453       9.24706912       5.76944017       0.40680471      -1.09054069       2.58638518
O        2.42511045       0.53036510       2.47864873      -0.08819151       0.85685010      -1.17245320
O       10.42181112       2.02770447       3.43511220       3.18855946       1.64562376       2.77046372
O       10.51628147       4.49519372       1.12954537       0.17901289      -0.49646413       1.08374116
O       10.76485520       3.51714116       6.08045808       0.01642783       1.59825911      -0.92315686
O        7.28271398       4.05851701       8.14718193      -1.76350452       8.13820637      -4.67399360
O       10.21269040       9.65742342       7.04454210      -0.44645902      -0.11514935       5.64718166
O        0.70957762       1.42106570       6.99531237      -0.85393179       1.59987952       2.16906780
O        9.30726529       7.14801033       6.29611739      -2.58740812       0.16748096      -0.18279481
O        7.88589435       3.13850412       5.17628188      -2.27859752      -0.41911745      -0.04220889
O        7.98948509       8.75485846      10.34689522       0.29930127      -1.36993417      -1.23642519
O        4.30733055      10.39629567       3.39345004       0.83213610      -2.35797666      -1.03325864
O        8.82576759       1.01736273       6.97896974       1.86797053      -1.82192683       1.18560655
O        5.12710480       8.18369836       5.01563692       1.19201704      -1.23869374      -0.98044425
O        2.17797835       3.61778211       4.04618648      -1.33321140      -0.11200892      -1.06647147
O        5.92288254       9.28747303       7.93623438       2.72782659      -1.97396280      -0.81362696
O       10.92830866       9.53999898       9.59017984       0.05510531      -3.17297085       1.53774660
O       10.07230121       7.80726014       3.00800117      -0.25731126       0.65339356       0.36240213
O        3.16736812       5.36234966       0.79953992      -0.12046126       0.69916214       0.49230749
O        4.00865550       9.41254479       9.29410092      -2.85259475      -2.94519593      -2.96645527
O        3.73425298       7.87079619       2.31819493       2.30636043       2.52454174       0.73662660
O        9.12211120      10.15422910       4.67876511       2.13035548       3.52900046       2.83072986
O        9.10348178       6.58844890       0.99191059      -1.22527280      -0.01003746      -1.68893308
O        2.82630349       6.83960054       4.89494069       0.95335503      -3.30431704       0.02239664
O        0.33115584       7.53027871       5.71968339       2.70256603      -1.24762128       0.29121751
O        5.77472917       9.66463423      10.93649436      -0.58734125      -0.67800360       0.50494677
O        0.17727605       6.58484400      10.57153607      -0.34375769       1.49195916      -1.38628611
O        2.19600076       3.75365826       6.52214111      -0.06458672      -0.35377381       0.10141444
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.63369045 stress="0.057810862646186484 0.006045953625988649 -0.017395562179707474 0.006045953625988649 0.04989688312271246 -0.009108396321944384 -0.017395562179707474 -0.009108396321944384 0.0668547105165698" free_energy=-2707.63369045 pbc="T T T" config_type=quench 
Hf      10.25867178       0.28239228       8.39779008      -1.98628914       2.32136071       0.90579241
Hf       5.17817569       8.35388479       2.94769871       3.65442913      -4.96587309      -3.24078768
Hf       8.51698115       9.59879940       3.11313895      -3.45498625       0.17724655      -3.09119103
Hf       5.57068797       8.49232441      10.06761223       2.32239819       1.02786383       0.99556215
Hf       3.70737821       4.46197296      10.36054409      -1.95780268      -4.70916864       1.33616084
Hf       1.01795220       3.92858021       8.20580840      -0.71058994       0.67224914       3.11182100
Hf       1.55401594       1.09149200      10.64708276       0.95114440       3.46570741       0.50133246
Hf       3.57340687       8.15159645       7.63216113      -2.19721120      -1.37702640      -2.78248459
Hf       7.22204530      11.10134192       0.00822047       0.68892192      -0.91669913       0.11302859
Hf      10.51851450       2.56982719       2.45916204       0.41206074       0.01560858      -3.16333686
Hf       2.39899653       9.93153748       1.55672548      -0.21395726      -1.51690948      -0.68666281
Hf       1.05919105       1.93297710       5.83032022      -1.54703948       0.26649941      -0.07300405
Hf       9.61662176       6.36376362       2.71586482       0.32112337       0.85545156      -0.37069385
Hf      10.61670094       7.64513556       7.83493531       1.89670788      -0.41150508      -0.37257278
Hf       3.57137455       2.42016788       2.63958315      -1.30640824       2.26925491      -5.22006637
Hf       6.79265338       5.93416265       1.02340348      -1.78229155       0.49753658      -1.15622235
Hf       7.23639405       3.09270535       3.24254793      -1.39606618      -0.25106699      -0.83848604
Hf       6.53148920       5.60491884       8.55108828      -0.56196249      -4.72300418      -1.14414282
Hf       2.89267825      10.27078027       4.71602274      -1.50208009       0.71109017      -1.34460334
Hf       4.93079701       5.66142902       5.07445466       1.32342233       0.90483882      -1.67602355
Hf       2.43644676       6.02040631       2.81721931       3.59506428      -1.09392638      -4.51126071
Hf       1.84107011       7.14793513      10.49912822       1.95988152       1.45662310      -1.32181493
Hf       0.84790461       5.97712059       5.24853912      -1.25822494       1.59033378       2.01854893
Hf       4.26373126       0.19077964       8.98723872       0.01186713       2.34095712       1.70845778
Hf      10.88612701       9.78276010       4.99349567       5.16099235      -1.56957915       1.98157126
Hf       9.49194264       4.62863102      10.68020333      -3.69124653       0.30866949       2.08101447
Hf       7.88975139       0.76778767       5.75281985      -0.95617200      -1.48660076       1.33513016
Hf       9.99209764       9.04959594       0.13429257       0.86284861       1.87876714       2.55436695
Hf       8.88502152       4.57469098       6.14303679       0.44065023       1.54768939       1.57977214
Hf       7.31417533       7.74912284       6.12762850       2.62158654      -5.02954922       0.60444344
Hf       7.27909142       2.28970159       8.92284552       1.28409690       0.42529669       1.62546370
Hf       4.30417327       2.72108951       6.75787292       3.13786997       0.20575404       2.30915091
O        0.91170823       8.62430098       0.65624626       0.90948425       0.69874765       0.54751071
O        1.13067521       0.03502416       5.65455721       0.04130761      -1.97789728       1.00503459
O        2.31234411       2.76172323       9.50211945      -0.85958420       0.74065960       0.26621245
O        3.98582737       7.55611394       9.44454774      -0.02157643      -1.46811729       2.77404983
O        1.98521293       8.54557779       8.61656546      -2.43995408      -1.80315405       0.81618013
O        5.78575270       7.92933247       0.77091696       0.88097700      -3.60910456       1.55261896
O        5.03633088       3.91667998       8.38926161      -0.35009937      -0.17769454      -0.88269126
O        6.86820573       9.38800657       5.82738398       1.02973537       8.98403106       0.44392037
O        4.61282454       5.80446299       2.94787976      -0.65514164       1.86485988       1.70505008
O        5.35209476       3.18296956       2.22648843       2.24454954      -1.43488751       2.74101361
O        5.84089667       1.40287224      10.21337417       2.76810010       0.05136847      -2.21439743
O        0.52668189       2.07851589       0.87882458      -3.41165817       0.47259348       0.88124553
O        5.36408774       5.39305770      10.68507182       1.17749961       0.35803020      -0.08940570
O        3.83175831       2.57328303       0.37851908      -1.65318694       1.76733604       0.60773017
O        9.11592583      10.57473911       1.52994556      -0.50112933      -0.14222293      -2.86205815
O        3.00364174       1.02029019       3.88948786       1.21149542       0.79643496       3.19973795
O        7.63798096       5.78100152      10.00639907       2.17575928       0.24952907       2.07778216
O        4.04276451       6.36224546       6.61495447       1.54187766      -0.03946485       2.05157719
O        0.53091480       6.24357188       3.32671273       0.49852875       1.09949902      -0.70715327
O        8.64676534       7.93548996       4.03823958      -0.52669725      -1.48879305       2.46709727
O        0.85073588       6.10016837       7.60264913      -2.73560271       0.82340988      -2.34608792
O        8.75912481       0.69483833       9.88189867      -3.78582084       0.69633609      -1.37263932
O        7.33430625       5.20690151       2.86293366       0.47967565      -0.73767148      -1.64678513
O        8.23018868       3.20154889      10.59331511      -0.82386248       0.49840991       0.39910146
O        8.48457867       1.95150978       2.16116621       1.78750853       2.85434629       1.04385029
O        6.57180525       9.64040113       2.30483674       2.25717727      -0.06591135       1.64252827
O        1.33788935       9.86162368       3.44391869       0.33544927      -0.45629139       0.69561939
O        7.08158969       1.34367308       4.24079828      -2.09168232       0.19023391      -1.15697572
O        9.59633989       5.49349028       4.34576078       0.72324759      -2.09780641       4.91281018
O        5.02624381       3.61876611       5.02903932      -1.36867150      -0.29545988       1.60991520
O       10.17140168       4.02273511       9.10851043       5.05917144       0.26103394      -2.07148246
O        3.32365920       1.03957029       7.41098823       2.20534674      -1.44096320       0.14194425
O        2.48512412      10.43877788      10.52262501       1.15872198       1.67079560       0.01469842
O        2.15065695       5.48875353       9.40015028      -0.58351569      -1.20430952      -1.43471158
O        7.12978788       5.42612518       5.95416017      -3.27340402       1.31371030      -0.10487465
O        6.09032489       1.53025757       7.41825013       0.50962107      -0.27732103      -1.03898095
O        2.58485882       8.87591713       5.96567343       2.15422110       0.97282759      -0.29007233
O        2.32114217       0.86893134       1.58234056       1.16083396      -2.46344706      -0.56521861
O        0.24293761       1.63862893       4.06992319      -1.12926417       2.65807221      -0.92278426
O       10.32789681       4.53328274       1.48579557      -0.44908246      -1.14533442       1.05876995
O       11.03347421       3.90072665       6.37446170       1.49856273      -0.36115754      -0.78849555
O        7.99580186       3.98712693       8.01443285      -2.19654149      -0.12263530      -0.56901149
O       10.38097069       9.83823818       7.32439335      -0.01878202      -4.14759925      -3.06068908
O        0.48870783       1.63240779       8.32197637       0.89647678       0.72591308      -1.21413104
O        8.90780633       6.69872162       7.16930431       3.31263673       1.86617312       0.86843891
O        8.57464195       3.14936726       5.05955543      -1.59560221      -2.70722943      -2.52233505
O        7.52052009       9.26606098      10.42647822       1.60328374       1.14682419      -0.06113530
O        4.12443027       9.75254145       2.84014774      -4.80091957       6.19528275       3.21846507
O        9.23007381       1.38216951       6.99994727      -0.98216038       0.04519055       0.35961204
O        5.94215375       7.64657408       4.80845155      -4.02069445      -2.68678002      -2.98261220
O        2.01864073       4.07463173       2.88884765       1.92272512      -1.35522889       0.99419796
O        6.44910425       7.41180718       8.04487498      -0.91333419       2.48400693      -0.01350674
O       10.79945239      10.46134332       9.92294825       1.37014465      -1.29788665       4.04393639
O        9.89953964       8.33377486       2.18663534       0.55222211       0.95781788      -1.45209362
O        2.55524929       5.44882147       0.53000977      -0.41026671       2.61258678       2.15246450
O        4.58273084       9.80053714       7.94960656       1.49802143      -0.78511527       0.54240755
O        3.34399428       7.95075218       1.69894150      -1.96595169      -0.70539224       0.12672533
O        9.26640264      10.67665452       4.64772840      -1.54429253       1.25040587       0.31154244
O        8.68321535       6.44325865       0.95751144      -0.89741175       0.03742679      -1.09147651
O        2.73634996       6.43692911       4.79272627      -1.99225989      -1.84126427      -1.69140568
O        0.38575643       7.92736157       5.55902199      -2.37587126      -1.03589221       0.88614719
O        5.19887454      10.35036595      10.64078254       0.22387046      -1.75436658      -0.33484967
O       10.65951227       7.75247605      10.02830206       0.19818174      -3.60308134      -4.21895228
O        2.38844140       2.98541185       6.93150619      -1.13513046       3.49769780      -2.22118628
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2701.52091165 stress="0.03184308013090688 0.009491457379029058 -0.010570596356314028 0.009491457379029058 0.05654316383343896 0.008710383748473183 -0.010570596356314028 0.008710383748473183 0.02379047069165672" free_energy=-2701.52091165 pbc="T T T" config_type=quench 
Hf      10.25023205       0.37177723       8.19644787       2.97349665       3.03346669      -0.03279379
Hf       5.80421130       8.96341104       3.28073369      -0.34033786       0.91274350      -1.26419277
Hf       8.71493372       9.60895122       2.95569714       0.31218999      -1.57579975       2.65260363
Hf       6.10773383       8.21702042       9.71348164      -3.69063431       2.01014604       0.43689813
Hf       3.05717026       3.93120933      10.71033469      -0.07041755      -3.21948410      -1.15356442
Hf       0.45733556       3.47401172       7.82887334       3.93441865      -1.05211290       2.58661425
Hf       1.66541818       1.10244833       0.43178224      -6.27542713       4.42935015       0.39972394
Hf       3.31655847       8.67055859       7.49104552       3.71379538      -1.66564472       4.17554220
Hf       8.13238433      10.41896463      11.09574557      -3.13928120       2.83542987      -1.47646022
Hf       9.66864067       2.64243942       1.69577489       0.19877453      -1.64635262       2.80490601
Hf       3.21324475       9.66050406       1.68391065      -0.51624235       3.15251178      -3.43620717
Hf       0.69981855       2.20956088       4.82242099      -1.34910789      -0.93739367       3.99817337
Hf      10.35113802       5.83642939       2.77475553      -1.57991228       0.44837553      -0.88806683
Hf      10.85309719       7.78803280       7.91075591      -1.59143583      -5.15290495       0.02147316
Hf       3.34974946       2.33805994       3.09090340       2.64641381      -2.21340322       0.13996405
Hf       7.00645864       5.88388860       1.05271455       1.41041917       0.51856277       2.11002902
Hf       6.55016484       3.16161060       3.46205572       1.54861548      -1.77227839      -1.66309604
Hf       5.55930634       5.38245914       8.33244464      -5.00009041       1.72829232      -1.32419936
Hf       2.54902704      10.43280111       4.43462546      -2.23815215       1.02555915      -1.04142551
Hf       4.74097094       6.13031205       5.17992688      -1.03974712      -1.51841452       3.61216384
Hf       3.29347065       6.15797623       2.58007975      -1.98132925       1.06613542      -0.63150088
Hf       2.26058501       6.80627093       9.82771193      -1.18442405      -2.15367152       2.85272477
Hf       1.10564249       5.71093243       5.20323408       0.30063101      -2.87169247       3.93679996
Hf       4.48900424       0.04181688       9.57685408       0.50767496       1.00692903       0.58513755
Hf      10.76875200       9.32084107       5.40925528       0.85750165       2.41987969      -2.60620537
Hf       9.61116525       5.40736147      10.25444719       1.29551301      -2.18512932       3.04481275
Hf       7.34786937       1.14783557       5.94377610      -2.04398563       1.17756518      -0.52294572
Hf      10.84476865       8.55013660       0.18361649       2.18955767      -3.13115963       2.50684520
Hf       8.78535047       5.24136519       6.41334545       0.54551760       2.62078443      -0.24000216
Hf       6.57513225       8.52813775       6.19371770       1.46087740      -0.46445123       0.62243502
Hf       7.41246718       2.69393916       9.22683723      -0.02291164      -2.10878303      -0.07731972
Hf       3.76699512       2.44100857       6.32687431      -0.39073483       0.22106457       1.56495427
O        2.49697693       7.96899862       0.23400672      -1.98153044       2.48827983       0.48800645
O        0.56591574       0.10316866       5.05445792      -0.75805802      -5.47950900      -0.35821493
O        1.32117817       2.15903758       9.93032344       1.52411207      -0.62878514       1.29031528
O        4.02820239       6.79089030       9.29156721       3.11214745      -1.25542754       0.76957264
O        1.76626606       8.03294364       8.41381505      -2.71443927      -0.11883441      -1.46041598
O        5.73474135       6.72450432       2.23288418       0.24634438       1.79490517      -0.73080963
O        4.91486291       3.67080057       9.94089146      -0.53196052       1.61646516      -0.50758334
O        6.45283078      10.35234173       5.37353413       0.48606450       1.60779072       1.12068466
O        4.44436164       4.85695042       3.48910266       0.80856185       0.55125435       1.51566151
O        5.25409937       1.98917782       2.62360595      -0.35407118       1.78428806      -2.03573307
O        6.75497978       0.86721158      10.15722098      -0.06654569       0.30221638      -0.51532863
O       10.78237177       1.31256305       1.08054867       1.31336062      -1.14364303      -1.51905336
O        6.68164001       6.32736514      10.27465542      -1.15812736       0.03979764      -1.85736785
O        2.71288815       2.49814964       1.16967181       1.04284520       3.69048531      -1.11825290
O        9.85302367       9.82685244       1.33026035      -2.11638801       0.32343923      -1.94577583
O        2.52469309       1.15699450       4.94298782       3.81271133       2.82954496       1.96094212
O        9.08774227       6.07517819       8.61967408       0.19362750       0.20143266      -0.47818125
O        4.66176403       7.34800766       7.14288494       1.11354343      -2.07639681      -2.27032694
O        1.22414412       5.91696552       3.26335729      -1.64153116      -0.22684658      -2.73263448
O        7.50551489       8.43175048       4.34855018       0.07029504       0.08010827      -3.38301070
O        0.27625878       5.72947700       7.46736245      -0.13412852       0.53855454      -0.22395957
O        9.44805601       0.29255566       9.97928748      -1.45510018      -0.57577711       0.18031164
O        7.57924675       4.92540837       2.56513665      -0.23353046      -3.01320976       0.47858322
O        8.12113010       3.94109080      10.54940338       0.26275244       0.89229886       1.36262028
O        7.97485255       1.82743534       2.44734789      -0.33693824       2.46180691       0.02740110
O        6.92883853      10.47976415       2.08504471       2.79976770      -3.98943569       0.83000826
O        1.69249233       9.56798694       2.68683832      -2.45735785      -0.70948798       1.34902891
O        5.08233269       2.11390371       4.87321430      -0.04799068       1.26147095       1.47677672
O        9.70985719       4.90763899       4.42041411       0.94304493       3.04055910      -0.02725000
O        4.73837981       4.53098551       6.55956824       0.01122617       1.67633034       0.03129290
O        9.95591554       2.93254034       8.78951596      -2.30706846       0.50069601       0.38993759
O        3.61244157       1.29879500       8.03732084       1.85863081      -1.64099407       0.81817826
O        3.09318730       0.02342104       0.05507333       4.08488547      -3.12079412      -2.47989383
O        1.96636491       4.59572215       9.26905131       0.44592952       1.67968972       1.01780133
O        6.84080114       6.24484435       6.48207520      -0.72454031      -0.19075682      -0.92392301
O        6.36958911       1.81607837       7.42958022       1.08761168      -0.11785645       0.44503853
O        2.58965488       9.06834755       5.93431415      -2.32267163       3.39868805      -4.56128633
O        2.61012424       0.61831908       2.63345132      -1.08104995      -0.42861552      -1.51055429
O       10.52669932       2.02658307       3.48403692      -0.68633237       1.83162923      -1.43611167
O       10.56240702       4.34430183       1.02770737      -0.56773430       0.42516810       1.42348590
O       10.77437334       3.55535947       6.17712314      -1.97009754       1.37711064      -3.62410899
O        6.93906455       4.32022567       8.16189955       4.96932469      -3.27828889      -0.41010160
O       10.37115109       9.68886200       7.30860442       0.49926203      -1.18496613      -1.38367214
O        0.73147717       1.55035572       7.06492250      -1.69115208      -0.57714266       2.29603585
O        9.15693043       7.17987799       6.50934684       0.71867903       0.64254802      -0.37930755
O        7.71257053       3.08367626       5.04366509      -0.58952153      -1.35401028       1.46712353
O        7.86223694       8.73131246      10.11346431       3.56059755       1.39162902       1.23620884
O        4.25016137      10.26679439       3.45329166       2.04640499      -1.54556273      -0.58885100
O        8.95916279       0.93454692       7.00160627      -1.23492614      -0.20881159      -0.33361556
O        5.16358714       8.15538629       4.90577284      -1.75539762      -2.33197213       0.10580055
O        2.11282051       3.42172479       4.11425423      -1.27087229       1.63169800      -2.17613875
O        6.07559282       9.21795243       8.00887460       1.14302869       0.30956959      -0.26712790
O       10.84595236       9.23293719       9.64034681      -0.11131030       0.18735142      -1.51857567
O        9.98789193       7.85398104       3.13484912      -0.06943961       0.14194322       0.24564445
O        2.87008415       5.44740383       0.83695950       0.61112820      -0.49956498      -0.76678218
O        3.87140636       9.38335491       9.26672609      -0.10430928       2.03343968      -0.93117948
O        3.64731799       8.07581595       2.45579528       3.16463029      -4.10921152       2.16074915
O        9.30803569      10.25302578       4.63125747      -0.66821303       0.54893240      -0.46117625
O        9.36856619       6.48230457       1.03894650      -3.29443737       1.12421494      -2.37169252
O        2.64171299       6.78812701       4.88224961       5.68482550      -2.10218381       0.15807422
O        0.44176245       7.45311356       5.70082349      -1.03417767       2.70522548       0.92215680
O        5.63505841       9.65375776      10.98174898       0.14493404      -0.25464987      -0.37327479
O        0.18862659       6.73613465      10.49715099      -1.12109738      -0.06252359      -1.26703709
O        2.27842170       3.74035449       6.34653628      -0.60945618       0.17657619       1.66704722
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2701.80133937 stress="0.03531454238281693 0.0027005947183522906 -0.009744905497500067 0.0027005947183522906 0.054228375593583 0.012390285310796617 -0.009744905497500067 0.012390285310796617 0.02320224912621569" free_energy=-2701.80133937 pbc="T T T" config_type=quench 
Hf      10.22723353       0.39077331       8.20125959       4.57790913       1.56539984       1.47521652
Hf       5.77921878       8.95875504       3.21155087       0.97871113      -2.45075004       0.57383441
Hf       8.74923135       9.59785405       2.89215720      -1.30942625      -1.69492320       8.82374010
Hf       6.11431896       8.30862173       9.68338295      -2.22177951      -0.34825586       2.64227916
Hf       3.06116814       3.92599930      10.73833553      -1.69696100      -1.34527675      -1.39824521
Hf       0.41065654       3.48444711       7.85922606       2.38299513       0.44236141      -0.60307992
Hf       1.64300713       1.11240011       0.49281823       1.80135875       1.87084706       2.81740768
Hf       3.36464369       8.68678460       7.53989438       3.08434094      -1.85727777      -4.37649852
Hf       8.14075775      10.38030358      11.10189951      -4.31945653       1.52680444      -1.28009789
Hf       9.64044889       2.62815398       1.65737143       2.29709330      -3.33413087       2.06593211
Hf       3.21584210       9.65366868       1.64372078      -2.20142355      -1.10892079       1.17309362
Hf       0.62876847       2.15362773       4.80212878       1.55024590       0.16971563       5.43975998
Hf      10.32336555       5.86893928       2.77402656      -1.53976269       0.68181458       0.24929751
Hf      10.87104207       7.79671245       7.89532108      -2.58313656      -6.49117943      -0.37597628
Hf       3.38504530       2.34412413       3.16875354       0.61745200      -1.09775043       0.11898032
Hf       7.05903847       5.90039241       1.03493495      -0.90580287       1.67676578       3.12649106
Hf       6.53499792       3.20149146       3.42298193       0.57566008      -1.99909279      -0.61265753
Hf       5.50427944       5.38658565       8.36913279      -4.81580758       1.04894830      -1.40823088
Hf       2.48160974      10.39205120       4.43251939      -0.59991408       2.67651246      -1.72198425
Hf       4.80539591       6.12686043       5.21191706      -0.47767956      -2.47828551       2.53486601
Hf       3.31963233       6.17481958       2.52317437      -0.83871731       0.74176443       1.31143522
Hf       2.28013335       6.77926786       9.79302411      -0.62726206      -1.26051039       3.61812286
Hf       1.13836908       5.68639388       5.21281831       0.40528887      -1.82471937       2.55623805
Hf       4.50717482       0.04592784       9.58348331       0.00495087       1.33544716       0.88134144
Hf      10.83670790       9.34076006       5.42347796      -1.44808111       1.44714645      -2.10614752
Hf       9.58694181       5.40372091      10.27606839       2.11368789      -2.12931292       1.74129039
Hf       7.40690871       1.14703817       6.00012644      -4.32276107       0.93546471      -1.08219235
Hf      10.83644599       8.57402226       0.12209421       2.29409427      -3.57599370       4.67174053
Hf       8.82865352       5.21624027       6.40961192      -0.08609331       4.00798211      -0.06382269
Hf       6.50183581       8.52509643       6.22057203       2.54143021      -2.62922299      -2.91975304
Hf       7.39878321       2.68415977       9.28442883      -3.31671513      -4.17952593      -5.44585759
Hf       3.74739991       2.41536804       6.33018020       0.19068905       0.44936210       2.32370515
O        2.61548467       8.11545856       0.19305088      -2.29581655       1.03762814       0.18795069
O        0.46863289      11.06856256       4.88188406       2.75887158      -1.03714931       0.69837010
O        1.39027546       2.13458367      10.14066153       1.12561114       1.30798509      -2.12370963
O        4.10475586       6.75332800       9.41059067       1.36530577      -0.13353533       0.16409265
O        1.86936474       8.07644718       8.38096116      -4.10134910      -1.77004387      -0.09418837
O        5.54456262       6.75437020       2.23087208       3.49687243      -0.68855800      -3.01084540
O        4.83561046       3.82843521       9.88146270       0.50303856       0.94921275      -0.25914119
O        6.47965635      10.31831046       5.34574322       0.65630653       1.48748009       0.93519466
O        4.45516447       4.90687902       3.59445959       0.67029419      -0.70285825      -0.30445248
O        5.19073771       2.04551484       2.63369668       1.79755982       1.61869580      -2.39962068
O        6.63948036       0.91621894      10.16126963      -0.07897975       0.04160386      -0.49096850
O       10.94917889       1.21532963       0.95614779      -3.02142711       0.47950124       0.95173491
O        6.65265484       6.39219554      10.20824767      -0.05651741      -0.86044079       0.65809934
O        2.68807679       2.80919533       1.24190339       0.08010315      -0.81369212      -0.54206833
O        9.66841319       9.70558540       1.32827546       1.04283688       0.87423106      -5.41383393
O        2.64749428       1.18404355       5.10663966       0.69137721       0.29137902       0.38194748
O        9.10728073       6.15298379       8.71610600       0.29614351       0.22931866      -0.73713199
O        4.79135039       7.20813297       7.10508960      -0.76552493       1.28594471       0.36416111
O        1.14471406       5.86589274       3.15943722      -0.70394898       0.47023657      -0.44563572
O        7.45816365       8.11881332       4.34124407      -0.32427679       2.66931077      -3.10513206
O        0.26500789       5.72361785       7.37837793      -0.11857883       0.03782924      -0.08899913
O        9.39948595       0.20582571       9.98297225      -0.21570056       0.67011735      -0.36310699
O        7.68368876       4.94644488       2.62400393      -0.87221278      -1.76772412      -1.53528313
O        8.18451098       3.75185575      10.41120268       2.04945911       5.07516814       6.49157316
O        7.95908505       1.80666563       2.36923139       0.20183202       2.82155596      -0.22918148
O        7.03880847      10.37999569       1.85260913       2.19659501      -3.09561380       1.68148726
O        1.52475408       9.66368832       2.77927502       1.00528318      -1.15012115      -1.04140690
O        5.09691814       2.12208219       4.91861409      -0.38165471       1.37854483       0.57572649
O        9.77002292       5.02753249       4.48576455       0.15808095       2.96433165      -0.90050889
O        4.75879297       4.59347613       6.60191239      -0.33632109       0.57826112       0.50568925
O        9.79871664       3.11850993       8.72690349      -0.68277504      -0.02521437       0.00131763
O        3.45626311       1.17681864       8.05003214       2.63721368      -1.31212981       1.21327112
O        3.32148393      10.96067837       0.21305929      -0.12912998       2.14148690      -3.42105205
O        1.94791654       4.53572792       9.16144647       0.48004953       1.62339971       1.91669670
O        6.94563613       6.28511841       6.33191529      -0.93006034      -0.93264957      -1.05941459
O        6.31667328       1.82908646       7.47059992       1.83417168      -0.82991593      -0.56977534
O        2.44078153       9.08965485       5.84876637       0.09880922       1.40752280       1.10617773
O        2.68019477       0.65110010       2.65794900      -0.93488027      -0.58742461      -1.42194758
O       10.57071024       2.11290560       3.45705529      -3.00454087       1.33546696      -4.15853782
O       10.58405166       4.26349634       1.02149579      -1.34082212       0.48520795       1.17367731
O       10.67109983       3.65573417       6.05236572       0.42893724      -0.65970623       0.27878662
O        6.93673411       4.42650229       8.08590201       5.88819194      -4.34333097       0.46507492
O       10.49310479       9.67112883       7.48553703       0.40918070       0.77355931      -4.12896561
O        0.66910817       1.61161165       7.23393999      -1.85072514      -1.28073855       1.24541539
O        9.06580851       7.25732982       6.63726455       2.45426924       0.67520386      -0.24635224
O        7.56476882       2.98679339       5.03126380       0.89517277      -1.15567353       1.36280790
O        7.95353925       8.74965976       9.98568889       1.73899330       1.43925975       2.08331228
O        4.31649637      10.10947431       3.46303695      -0.80721178       1.90525326      -0.20174632
O        9.00833876       0.86105187       7.00074078      -2.32595507       0.68273864      -1.42119718
O        5.09510186       8.02411693       4.83295890      -0.11163366       0.78348689       0.85471504
O        1.99461645       3.38309995       4.05882602      -1.51798845       1.09553894      -1.47014494
O        6.25310180       9.19403111       8.03794841      -0.44271468       1.74131969      -0.75479089
O       10.78317850       9.02541115       9.57698415      -0.14631983       2.37223285      -2.27636974
O        9.92767755       7.90271361       3.24139432       0.40323321      -0.46922539      -0.64075272
O        2.67791653       5.49989758       0.82185700       1.06341691      -0.43278101      -2.08882339
O        3.73847868       9.40873940       9.19944430       1.78915913       2.84745594       0.70762236
O        3.74972080       8.05560183       2.66071974      -0.04878166      -0.87205097      -0.78380761
O        9.41423356      10.40311105       4.62315874      -2.54249864      -1.43904563      -1.86188697
O        9.39210042       6.46915664       0.95372149      -3.38506078       1.15899458      -1.22771506
O        2.78698610       6.64542026       4.87994916       2.16888415      -1.90023275       0.03262686
O        0.49461141       7.51397417       5.73244867      -0.70593076       0.85436376       0.43212167
O        5.53390296       9.64261361      11.01897151       0.69377521      -0.70437155      -1.47379308
O        0.15347614       6.83560443      10.37549308       0.08285900      -1.52530614      -0.54674974
O        2.29613521       3.75369591       6.30068719      -1.08767763       0.12749822       1.61915866
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.96801551 stress="0.06621804592119536 -0.009886876461903744 -0.020128588846775913 -0.009886876461903744 0.06750357200069312 0.0007622253402937685 -0.020128588846775913 0.0007622253402937685 0.05567443490434934" free_energy=-2716.96801551 pbc="T T T" config_type=quench 
Hf      10.97268990       1.17029549       7.77601716       0.83752925      -2.93709249       2.36238794
Hf       5.78062753       6.66704401       3.41702659      -1.67818232       0.44033226       0.23395052
Hf       7.64315423       9.68389900       3.21175525      -0.95796412      -1.07434091       0.22962322
Hf       7.26543510       7.44839459       0.10470115      -1.36931569       4.22449669      -2.41176231
Hf       3.89924060       4.78729575       0.55609259       0.33681242       0.79160978       0.75240627
Hf       1.70736390       3.64421292       7.86986372       0.77715249       2.43043824      -3.44165083
Hf       3.33087845       1.63150531      10.77501557      -2.15963177       2.40506270       0.03552776
Hf       2.60558088       8.86112264       7.97383800      -1.84653728      -1.38953966      -1.71624539
Hf       8.45283353      10.81410170      10.40687746       1.41131441      -1.84812949       1.05709656
Hf       0.99466378       4.05971683       1.99760811      -0.21899343       1.89720726      -1.19613214
Hf       4.63906997       9.55991787       1.41219145       2.76156215       2.17791362      -1.53405822
Hf       0.79376597       3.14014635       4.90444784       0.84699335       2.07873102       0.40671356
Hf       9.61025667       7.45220975       1.68447801       3.12089583      -0.38738569      -0.38521752
Hf       8.01225457       8.43037261       7.69336441       1.36801969       0.44622154      -1.04708234
Hf       4.87639946       1.08521911       3.33104861      -0.30862023      -0.80638725       1.17215904
Hf       7.13654661       4.05715314       2.41817188      -3.17807433      -0.41353633       1.30765141
Hf       9.52182118       1.64218496       2.52021114       1.33200036       0.75598684      -0.52103848
Hf       5.17651347       6.13238047       8.36855288      -1.39782978       6.16285027       1.39641730
Hf       1.88226531      11.04621338       3.78857467      -4.88958062      -1.76785761      -0.56434568
Hf       3.04076553       5.68915984       5.25961907      -3.65499177      -0.52405049      -0.45803267
Hf       2.00082003       7.72839978       2.09482176      -4.84246411      -1.16012523       2.36463146
Hf       0.02330419       6.68370288       9.84607422      -1.98093563       2.24771276       2.77394970
Hf      10.25766711       5.66115311       6.85051199       1.37113027       2.61884594      -2.51612187
Hf       5.21184497      10.58460503       9.49899028       3.05826694       0.42978930      -1.36369235
Hf      10.66599343       8.50990086       4.61036447       0.61494982      -2.74491360       1.59860683
Hf       9.82479369       3.26561298      10.72624491      -2.19005543       0.07558886       0.87865122
Hf       8.11321098       0.82703904       5.70438152      -3.58347518       1.92376318      -1.39718757
Hf       1.09894717       9.78057306      10.48546646      -4.25942350       1.69965390       3.24746761
Hf       6.95626757       4.20582211       5.83644072      -2.58058759      -3.90373513      -1.69473370
Hf       5.45847168       9.31114443       6.02075542       0.34016413       2.83929917      -3.31577997
Hf       6.29296023       2.70030492       9.34723023       1.27873250       0.41610883       0.48463612
Hf       3.85364854       1.08061287       6.53949652      -0.57568662       1.39972344      -0.23705644
O        0.82285755      10.62196773       8.77543046       0.11756073       0.54487302      -2.63515506
O        0.42153223       1.30463693       3.21506869       1.38818973      -0.03918343       2.17364815
O        5.14112022       2.84744918      11.10190206      -1.04381528       1.59172785      -2.14031917
O        1.82817854       0.47223080      11.04462847       0.75512150      -0.53363196       0.15690386
O        3.45017137       7.11019533       7.55072930       0.12537120       0.53230526      -0.84511911
O        5.66116400       7.78770302       1.41296197       0.98835460      -0.33853502       1.95576316
O        7.06611221       0.93562133       9.60494089      -1.29235619       0.07243408       0.71928928
O        3.57254016      10.18689271       6.25022599      -1.22731721      -0.49792985       2.15086277
O        7.14495058       5.31882213       3.99256355       0.32827707      -0.63530421      -0.12471819
O        5.68964201       2.74819832       3.03511387       1.21583841       0.66281364      -0.86031565
O        5.91695797      10.64858748       2.52221303       2.18967023       0.47956251       1.28740630
O        0.09558153       6.66567781       2.68516710      -0.31277404       0.50771747       0.13594459
O        5.15579053       5.03007286       1.98654137       1.94416591       1.39998669       0.48179524
O        2.73427099       3.21917320       1.38055283      -0.60799965      -0.17928064      -1.96647188
O        8.58724161       3.22176511       1.58135923       1.46862601       0.14850098      -0.51319493
O        3.12892388       1.54660309       4.70531833      -1.32474035      -0.62954753      -1.16485950
O        6.58213279       7.62782236       9.17540391       1.24056582      -3.27146382      -0.56567218
O        4.64956878       1.34458655       8.73348917      -1.26985840      -0.75810355      -0.09720800
O        3.16311965       7.07493359       3.94425474       0.48707667       1.36091472      -1.90418648
O        8.83242214       8.02221324       3.48236892       1.02792349       1.58549582      -0.82672983
O        0.60715237       7.05775757       5.32505471      -0.96912641       0.12438740       1.34708101
O        9.72595258       1.88725064       9.16484400       1.80223728       1.18253459       1.59392779
O       11.07849424       5.06605725       0.19858525      -1.15079695      -1.66180463      -0.29519939
O        7.75866853       3.71448993      10.27744860       0.94802619      -0.42154712      -0.75120974
O       10.98137088       2.47513424       0.96951542      -0.04886735       1.33153795       0.68616054
O        6.02297989       8.51710045       4.24091891      -0.56743375      -2.42432706      -3.33184226
O        8.67514450       0.17948798       3.56034324       0.69844173       0.15531848       1.24654294
O        7.29513993      10.13398277       5.28240355       0.98620411       0.13072189       1.15975416
O        8.14851382       5.20372236       6.63449347       4.34663822       1.68415981       1.39676491
O        5.35484651       0.61761376       5.17474729      -0.14601689       0.60330456       0.54157815
O        9.77007646       7.17923798       8.06133647       1.06617873      -2.40792257       1.92917913
O        3.53884622       9.44610910       9.45313064       0.91561271       1.17628965       0.09649836
O        4.48859638       0.29181413       0.42149879       1.28805420      -2.14935307      -2.24655909
O        0.82949367       5.33696872       8.72796380      -1.00670015      -1.07505865      -1.50334673
O        4.93554587       5.61057272       5.10820669       2.54471978      -0.64458450       0.09125551
O        6.04591710      10.12844874       7.63378048      -0.70177371       0.92832085       3.01769329
O        0.80525068       9.96288998       5.18454189       0.58223456       0.79838881      -0.71348512
O        3.45378994      10.74206739       2.58028402      -0.46071098       0.45636295       1.88581472
O       10.66771152       3.72942226       3.61106392       0.98537182      -0.29874103      -0.79582103
O        7.77973047       6.35042586       1.57096893       0.75417734      -2.78800296       1.24429932
O        1.25541775       4.83671875       6.15470810       1.39525180       0.79678808      -1.49156137
O        5.75865667       4.47287142       7.91550054       1.93860018      -3.05967977      -0.61938349
O        9.83369026       0.71384319       6.39217565       1.50600786      -0.30004209      -0.81141982
O       10.70848975       3.58804563       6.68555415      -0.70419398      -3.19175290       1.07767648
O        8.67080651      10.20644672       8.34731444      -0.86515196      -2.47301033       0.23071198
O        7.93168334       2.64807742       4.42629947       0.36200997       0.61539637       0.24562599
O       10.17544310       9.96964005      10.70128305       1.73693129       1.41302417      -0.94846630
O        3.30286717       8.38338035       0.94465375      -1.72002406       1.04644980      -1.75650778
O        7.21807641       2.05555148       6.94041899      -0.88680626       2.01456751       0.05128759
O        9.29700950       7.43226699      10.60592111      -1.83459806      -1.93128213       0.95302109
O        2.22184965       4.43893568       3.78997509      -1.71801502      -1.75454342       0.36724889
O        4.21896537       6.07653406      10.12671010       1.62910029      -1.94574874      -1.06712722
O        2.37338022       2.61342280       9.18196049       0.94328092      -1.30494784       4.80250260
O        8.76548057       0.71174456       1.03705935       0.05884227       0.26693216      -1.16179055
O        2.52546660       6.09151649       1.17061183      -0.34630037      -3.78395623       0.01866624
O        6.35395768       9.45668867      10.60030388       0.42911287       1.56405112       1.26608579
O        0.98026082       9.60706196       2.52700176       1.34636303      -0.41000936       1.87439072
O        6.11119801       7.77264829       6.71110803       1.55143343      -3.74077635       2.13779627
O        0.34817869       8.03771538       0.63171459       1.36986805      -0.91046810      -1.19304831
O        3.41074103       3.63303711       6.87678175      -0.54661633      -0.16803769      -0.36953210
O        9.19902966       7.87533000       5.87120630      -0.16932975       1.17253944       1.60005993
O        8.33787660       9.04101193       1.26383027      -1.57252037      -0.09217403      -0.29975340
O        1.28413324       8.12313787       9.33966243       1.04942114      -0.68225321      -2.01009438
O        1.77387284       1.37838756       7.08837797      -0.80019187       1.65135448      -1.41487770
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.65807697 stress="0.05123967540420622 -0.012173110477833282 0.0011703554936806628 -0.012173110477833282 0.04388665914678662 0.003385620205400016 0.0011703554936806628 0.003385620205400016 0.04725365053210993" free_energy=-2716.65807697 pbc="T T T" config_type=quench 
Hf      11.00655334       1.05829801       7.89674227      -0.07284553       0.04634999      -4.42582731
Hf       5.54493982       6.75361979       2.97890781      -1.87255815      -2.13386671       0.76585975
Hf       7.99518329       9.65135612       3.50916739       1.20891860       0.68514759      -2.17223767
Hf       6.83564875       7.73737755       0.34491178       0.31130404      -2.79483817      -2.95860751
Hf       3.94711100       4.71560999      10.84624782       1.15947112       1.50065055       6.93677743
Hf       3.28430061       3.76689216       8.13668967       1.97236613       0.19591990      -1.77388391
Hf       2.71199012       1.64721949      11.03095694       3.16030320       0.20377991       0.50729831
Hf       2.23307756       8.73502211       7.36277438      -1.57144570       4.72168709       2.71852326
Hf       8.55198220      10.72963566      10.94637772      -0.79939086      -2.01908515      -0.92960295
Hf       1.01206928       4.20340570       1.99028279       1.19571451       2.32553867       0.49330709
Hf       4.32701395       9.86984637       1.40656956       2.21632022       3.18479382      -0.48868187
Hf       1.03383388       2.78406608       4.96420160      -1.05727720      -2.47750348       2.48688189
Hf       9.55331341       6.48425470       1.95402993       2.29529061       1.01349706      -4.34107548
Hf       8.58312510       8.67559824       7.22603452       0.42735617       0.40863287       3.23109021
Hf       4.59335673       1.13870985       3.53480424       2.03371252      -3.73278704       2.64177856
Hf       6.58649367       3.67052555       2.72127823       0.84824939      -0.13889476      -1.69123245
Hf       9.75011170       1.98525536       2.57999312       0.04736848      -0.30499632       0.17685818
Hf       4.99714945       6.97403772       8.10801916       2.18069159      -1.56165919       2.63745718
Hf       1.82829161      10.72992479       4.22902700      -1.11426165      -0.59668203      -0.71856780
Hf       2.61107659       5.99428695       5.23953947       1.23253888      -2.05879931      -1.77850401
Hf       1.85812873       7.63737128       1.73011550      -0.81168065      -4.53448072       3.49227919
Hf      10.54917967       7.03327399       9.63949676      -3.07655339      -4.94884802       2.87067588
Hf      10.63150121       4.59516923       7.10129154      -1.13812926       3.17433722       1.38204559
Hf       5.33860217      10.83209911       9.32791837       1.33267815      -1.76863077       0.50290904
Hf       0.02443970       8.04614111       4.81413698       0.43206511       1.42903527      -1.23141070
Hf       9.67128434       3.16392749      10.71181197       0.73134131       1.14536988       1.07619708
Hf       7.79503612       1.06365911       5.73297405       0.40324421       2.32320645       0.97774446
Hf       0.97287807       9.50566049      10.24710887      -0.78935427       4.31058092       2.07196490
Hf       6.89302920       4.60431805       5.95475608       3.90776053      -2.22408297       3.07651833
Hf       5.78819555       9.48244038       5.96251837      -1.68107549       1.11884582       0.47719309
Hf       6.67869011       3.31578251       8.91329649       1.26004905      -2.45746671      -3.49480753
Hf       3.85625389       0.93152515       6.77267640       0.28344717       0.14690097       0.99393458
O        0.85782340      10.61714368       8.53947339       1.08276641      -2.63253091      -0.85756722
O        0.57524418       1.25479752       3.87820387       0.71064541      -2.85007910      -0.79687705
O        5.22926091       3.37082407      10.05352350      -1.55968890       1.33915232       1.07323426
O        1.35746712       0.49071494      10.75440203      -1.05757756      -2.86752541       0.86115851
O        3.49536779       7.57047413       7.06009201      -1.20314884      -4.35420364      -3.74303665
O        5.14510555       8.03100285       1.48700117       0.10594550      -0.00406674       1.02157216
O        6.52218521       1.14796708       9.67004497       2.98833750       2.41199014       0.14850513
O        3.85597354      10.22352566       5.89192813      -0.89190110      -0.52546061      -0.26097785
O        6.38087811       4.99156088       4.19840726      -1.25228160       3.66248636      -3.19241935
O        5.29977851       2.31920826       2.37112742       0.51556256       2.37216083      -1.42536592
O        5.63869575      10.70014365       2.75229417       0.20993836      -2.25628079      -1.39908427
O        0.52410009       6.05635649       2.70172333      -2.07548988       0.79831286       0.63232997
O        5.23042697       5.08264814       1.61496263       0.82914685       0.03924642       1.68114208
O        2.80844758       3.55821673       1.03145345      -1.61674089      -1.81334268       1.31293055
O        8.29979813       3.18279484       1.60145838      -0.24654912      -1.08303924       1.13476323
O        3.22792461       1.56800570       5.00164872      -0.07534712      -0.96672877      -2.61900461
O        5.74116575       6.39658429      10.27931075       0.40368842       2.50935107      -0.18509029
O        3.56620583       0.26097335       9.04968125      -1.53436470       2.75055165      -2.25137481
O        3.00277726       7.27570011       3.54854475       0.18380813      -1.29099316       1.00115366
O        9.75864907       8.29410704       3.37685360      -3.05393536      -1.71667167      -0.39596865
O        0.70032294       6.43143084       5.87464481      -1.00124560       0.38587752       0.17016045
O       10.32656359       1.79436276       9.47080983      -0.62593223       0.66034602       1.02284597
O       10.03158696       4.73886942       0.92011953       1.06516439       2.95900751       0.58631491
O        8.45852196       3.78424545       9.33615094       0.18050691       0.24762183       2.24244469
O        0.14305852       2.69351253       1.25731356      -0.92412870      -1.97122294      -0.90994753
O        5.86700015       8.14398578       4.38779404       1.34609003       1.16973364      -0.49676686
O        8.74933087       0.27789257       3.76432046      -0.18488928       1.12663286      -0.25926718
O        7.80808675       9.87975583       5.77108773      -2.13013968       0.16285749      -1.66298436
O        8.86483984       5.21059217       6.15254327       0.06187527      -0.79621613       0.12480621
O        6.01202279       0.57484709       4.97108796      -1.99578093      -0.70845462      -0.42803303
O        9.50726206       7.07695824       8.08830443      -0.38559250       0.24374981      -0.60387110
O        4.36085462       9.02804316       8.38711222       0.60556496       0.03326106       1.56728048
O        4.46687177       0.63683332       0.30893350      -1.67172805      -2.81749822       0.78461567
O       11.08585399       4.79137394       9.19827391      -1.85313444       1.36649586      -1.40707721
O        4.35748619       5.81088351       5.78370361       1.76061182      -0.99182545       0.58087533
O        5.95476197       0.09977957       7.36697020      -1.20283484      -1.22740351       0.04701237
O        1.47225378       9.30237037       5.68916850      -0.02278098      -0.01340649      -0.77768227
O        3.22083954      10.85786926       2.79899397      -1.34148682       0.16140830       0.00970138
O       10.66413350       3.53310559       3.56403456       0.77343956       0.05464510       0.20902776
O        7.35287970       6.67229303       2.05111718       1.68703295       0.44783746       1.43542869
O        2.12028945       4.51649592       6.96514870      -3.40486662       1.34948670      -2.36096876
O        6.38048279       5.45457909       7.75403919      -0.75632687      -2.51372714      -0.31295102
O        9.62993108       0.70963826       6.42026669       0.10230260      -0.72081018       1.80073108
O       10.77416674       2.78540319       6.56922834      -0.65520215       3.35909025       0.15778067
O        8.59381930       9.68472850       8.89440815      -1.06213618      -0.12562619      -1.82785772
O        7.19962637       2.81122620       4.46651833       0.98934598      -0.58716121      -0.49828828
O       10.21193710       9.81211582      10.63362138       2.45907609      -1.00554035       0.03375107
O        2.60830374       8.75236474       0.47781548       1.86497839       4.99881585      -2.38172555
O        7.75125457       2.80304028       6.93093261      -2.63239716       0.12709191       0.51162172
O        8.91902668       7.17653344      11.07881813      -0.62481070      -0.25322851       1.21873274
O        2.25012185       3.96397147       4.31425678       1.43736016       4.40684802      -2.43950410
O        3.53303184       5.45185767       9.19945363       0.27953782       1.92469210      -4.35381821
O        2.69236025       3.14361952       9.79793424      -1.36296954      -0.77253712      -0.49018426
O        9.50353753       0.85618794       0.94655745      -0.58750282       1.75109028      -0.33976444
O        2.56084786       6.10757167       0.78909509       0.32148796      -1.25262561      -0.09471278
O        6.45470970       9.53706375      10.91485528      -1.36845383       1.87252398      -1.74183363
O        0.92626258       9.34992122       3.16760126       1.04041975      -0.04155837       1.23426787
O        6.43689723       7.99176399       7.14578674       1.50984339       0.93273712      -0.18146359
O        0.25370423       7.58515110       0.66255770      -2.09940965       0.41511672      -2.06051012
O        4.70716171       2.69274312       7.05275035      -0.18404685       0.96456664       1.60516459
O       10.09915855       9.08885734       5.97062543      -0.32423744      -1.61177445       0.86971631
O        8.20301922       9.72845963       1.52231967      -0.54011585      -0.91923742       1.52778576
O        0.87174773       7.92979198       8.80790858       3.02925620       2.11167684      -0.47448238
O        1.68794907       1.80644615       6.69171797       1.30982255      -2.60733855       3.11075099
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2720.73169077 stress="0.025545470304992733 -0.0009694313097793519 0.0047510368090374275 -0.0009694313097793519 0.04333925793732317 -0.0012769688144484504 0.0047510368090374275 -0.0012769688144484504 0.026153950017743264" free_energy=-2720.73169077 pbc="T T T" config_type=quench 
Hf       0.10965960       1.24727815       8.13922337       1.93107130       0.58147958       1.10020253
Hf       5.62144386       6.83576571       3.41429828       0.52882269       1.35804682      -0.50803395
Hf       7.68727900       9.99656769       3.23388683      -2.41438771       0.02695754      -2.41817996
Hf       6.95727356       7.77938092       0.43221243      -2.10805664       1.73127476      -1.04334298
Hf       4.61012122       5.03063401       0.14659922      -3.28273563      -1.05755865      -1.84207352
Hf       3.27571782       3.91023158       7.72926471      -1.04997252      -1.09040416       3.29307921
Hf       2.97535566       1.44781108      10.72322070      -3.41665317       2.36658574      -3.08732883
Hf       2.58854581       8.82162987       7.61039687      -2.12681416      -1.09840983       1.69436004
Hf       8.23816189      11.09732981      10.83384531      -0.81932679       1.53369769       1.12065701
Hf       1.22580645       4.46457298       1.22552455       2.90446444      -1.06792046       2.88833141
Hf       4.15219185       9.65675687       1.26006842       1.32728249       2.38475589      -1.73304804
Hf       1.44242133       2.56671279       4.70437264      -0.77370205       0.45697950       1.06593703
Hf       9.46842007       6.82271109       1.75334616       1.93113857      -3.31427641      -0.81171425
Hf       9.33110219       9.71039057       7.76051280      -1.45034853      -3.15474152       1.03204886
Hf       4.55977653       0.84122807       3.06131376       1.20007650       2.66761594       2.84553471
Hf       6.77870561       3.64204865       2.84143364       1.56895295       3.18860696       0.35411948
Hf       9.68721100       2.33021002       2.83280431       2.17528756      -0.34246224       1.56395511
Hf       5.14770412       6.59864526       8.31476890      -0.93365529      -0.46243295       0.68204143
Hf       1.76712266      10.53547216       4.20306514      -0.10697503       2.84877368      -0.44497641
Hf       2.48223975       5.98015724       5.33701603      -1.08831863       1.41269417      -1.72208960
Hf       1.45114452       7.66412187       1.58112142       1.97874192      -3.67885967       3.60109988
Hf      10.74599885       6.32305837       9.45783118       0.81059455       6.18235525      -7.30151390
Hf      10.47842371       4.62621727       6.16224435       4.83542741       0.52526426       3.51245222
Hf       5.32085001      10.46632799       9.23310846       0.93470413       1.63039301       3.30819019
Hf      10.87190000       8.30277203       4.77930065      -0.28791703      -2.67799257       0.73973778
Hf       9.74166409       3.32617636      11.07442238      -0.48555284      -2.73806360       0.13169311
Hf       7.83386767       1.01428420       5.97634285       0.21341752      -1.25008290      -1.23192140
Hf       0.49876680       9.58785762      10.43393428       1.04211210       3.39185096      -1.58838220
Hf       6.57003407       4.36498534       6.22290758       2.77817367      -1.43148021       1.24703450
Hf       5.72930672       9.43523464       6.00906967       1.30475758       0.79871745       3.20481602
Hf       6.47987738       2.93756432       9.15789910      -0.10568292      -2.10238870       1.58319442
Hf       3.76519361       0.67512371       6.78827773      -3.81473124       3.81187409      -0.67407415
O       11.09443345      10.05685250       8.53741675       0.98098507       1.62687989       0.07367282
O        0.66178951       0.99619026       3.81317498      -1.78714677      -1.40773155      -0.39574081
O        5.04137897       3.21049678      10.49136615       0.21678102       1.63619380      -0.19155909
O        1.16718353       0.52101490      10.59153093       2.05551813      -1.19198500       0.26595865
O        2.76376377       7.02239541       6.85119366      -0.67915459       2.72899250       0.67836031
O        4.98260466       8.10829740       1.79250571       1.66757200      -3.93305446       1.63984433
O        6.49472152       0.93659490      10.20687924      -0.91388322       0.35690081      -2.07281407
O        3.74611878       9.84690461       5.91884423      -1.56648675      -0.29630967       1.14351440
O        6.35548817       5.22173599       4.51894821      -0.50450510       0.61939889      -2.07367341
O        5.88984705       2.19994521       2.26253058      -1.80057882      -0.11555700       0.01318671
O        5.86432227      10.87123600       2.42356885       2.70292901      -4.28136958      -0.17563976
O        0.32274288       5.96807507       2.37093004      -1.00935344       1.44258376      -2.03397087
O        5.91546014       5.10086104       1.61765973      -0.60965559       0.11713179       2.36045415
O        2.67740093       3.30124782       0.49755765      -0.06206086      -0.83120532      -0.42071847
O        8.67999987       4.14829749       1.83316531      -0.72721992      -1.47070532       2.29550697
O        3.02306646       1.37268302       4.75995147       3.45560430      -1.76718396      -0.56708999
O        5.63463722       6.63315015      10.46432810       0.50345970      -0.42943742      -0.27057828
O        3.41363583      10.81473871       8.96267617      -0.58722802       0.07243590      -0.56488511
O        3.85749003       6.40697247       4.00492830      -0.67953150       0.26560839      -0.24326145
O        9.48348658       8.00920449       3.15331793       0.62492319       3.21192073       2.79034209
O        0.44381065       6.35182428       4.77439652       1.02062065       1.25341198       2.52686665
O       10.14782202       2.04672721       9.73378840       0.73700979      -0.24430760       0.61445921
O       10.86894721       5.15726559      10.97470689      -0.43233949      -3.21292000       1.41684700
O        8.01914116       3.15302281      10.36464516      -1.54549949       1.34681725      -0.57767517
O        0.05637189       2.95453619       1.79254759      -2.70061786       0.20654132      -2.67412807
O        6.01846019       8.73976263       4.35017131       1.77227202      -2.30785449      -4.73100887
O        8.72015420       0.41614870       3.81425851      -0.84123479      -0.18106693       0.74881030
O        7.74924269      10.09404870       6.40475622      -1.96727442       1.25033455      -1.55854646
O        8.72499857       4.87811755       6.18368739      -6.57225532       0.00599420       0.58789549
O        5.72145813       0.32554660       4.84619213       0.26741301       0.07634955       0.56481836
O        9.49841780       7.67017584       8.48262611       1.27532264      -1.21956274       3.00663791
O        4.15519718       8.41925445       8.65689806       1.04743018      -0.05874944      -0.69158968
O        4.32719045       0.42375404       0.58855738      -1.25037230       0.44912778       0.29183687
O        0.40231577       5.31606183       7.86203868      -1.61709453       2.00417564       2.16169310
O        4.49182096       5.36707019       6.86784441       0.96768172      -2.61803208      -2.57068401
O        5.35297358      11.06490068       7.45867525       4.25749324      -1.71961554      -2.06744122
O        1.13810372       9.60549460       5.69790124      -1.17063687      -2.93740734       1.48247829
O        3.15633492      10.52446806       2.86566941       2.31426707      -0.22638551      -0.88366292
O       10.63888795       3.44710973       4.72082547      -0.67014437      -2.37828586      -2.62375247
O        7.35060268       7.32457784       2.32349493       0.82710396      -0.94829525      -0.94497120
O        2.06147227       4.25858677       5.93454641       0.90516196      -2.50667199       1.39880578
O        6.39409190       4.81121007       8.41598465       0.64796391      -0.11088844      -1.63596320
O        9.65652728       0.58440511       7.10727775      -1.76092233       0.11839361      -1.39281439
O       11.06552969       2.94312846       7.42988445      -0.98039680       1.56616336      -2.44578471
O        7.82241662      10.19338387       9.16891541       0.62053615      -1.22549089      -0.99700089
O        7.12401581       2.75797071       4.75258038       0.64501765       1.15361298      -0.49457890
O        9.95542548      10.31936589      10.99112351       1.13224698      -1.05629921      -0.55005029
O        2.31449128       9.19966667       0.94190090      -0.20622062       0.49120470      -2.99768644
O        7.07079164       2.17255928       7.20911864       0.62748826       2.10232850       1.59559596
O        8.71849797       6.93047032      11.02217744      -1.31687803       0.54056540       1.35386877
O        1.73304641       3.40206060       3.11829311       2.50357270       2.48293922      -0.37194247
O        3.57900599       5.30504130       9.21382792       0.94931523      -0.69700392      -0.29254629
O        2.63507899       2.16493694       8.83848589       0.10684891       2.20299853       0.84178277
O        9.20844950       1.33715637       1.36054753      -1.60024725       0.62918546      -2.01553642
O        2.74811757       5.88212242       0.95734272      -0.30214952       1.22509593       0.35523011
O        5.70947892       9.41984957      10.74168041       0.46757080      -3.15440851       2.97827214
O        0.94547370       8.96830740       3.10632179       0.21139190      -0.19535154       0.87807725
O        6.02500544       7.58642334       6.82252404      -0.38706989       0.68092115       0.52667138
O        0.03311168       7.90483290       0.44800825      -2.48359839      -0.81871163      -0.59716551
O        4.70076896       2.45522791       7.57695141      -0.76960005       2.07956189      -1.59849728
O        9.79954703       8.43567428       6.34317629       0.66890193       0.54622765      -3.36747955
O        7.85298227       9.75095220       1.18125171      -0.43169563      -1.01837999       1.85841338
O        1.22318366       8.00407976       9.12111076       0.41826899      -0.28941675       0.29515328
O        1.73339796       1.03807357       6.81514584       0.13418528      -1.07120161      -0.21642247
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2731.58933889 stress="0.0642421069585988 0.011748346446724034 -0.0072851565541955515 0.011748346446724034 0.09167305640539278 -0.014068954382036132 -0.0072851565541955515 -0.014068954382036132 0.053670964620032485" free_energy=-2731.58933889 pbc="T T T" config_type=quench 
Hf      10.59812072       1.19416716       8.31277367      -0.26969344      -1.94451548      -0.23812581
Hf       4.03045430       8.82646547       3.05749737      -0.91380465      -2.79721115       0.74115732
Hf       6.78751332      10.99760922       2.66036530       1.87930508       0.31239744       0.82099198
Hf       7.20307821       8.02188713       0.86887947      -0.32236702      -2.98938219      -1.97613827
Hf       3.08390385       4.08511666       0.54558356       0.99365783       1.61499826       0.12764402
Hf       2.43841632       3.90823292       8.37158331       1.62965895      -0.86085834       1.84664571
Hf       1.50755639       0.97009667       0.03561729      -3.82953325      -2.66427923      -3.34613463
Hf       3.06469773       7.10361554       6.39122464       0.04434823       0.40060197       0.40037542
Hf       9.34291812      10.28671094       0.47171675      -0.35637164       1.10295948      -0.32428624
Hf       0.89422187       2.36751419       3.05367576      -2.09990247      -0.87404055       1.48651570
Hf       4.77461067      10.17314554       0.05585518      -2.01190946      -2.57018640      -1.21820606
Hf       2.55340391       1.94301762       5.97285036       0.20758426       0.12984845      -2.27768813
Hf      10.17095705       5.81468656       1.93654323      -2.03330737       0.93713386       2.42623681
Hf       8.00620660       7.47997489       7.61895334      -0.47323087       0.91395538       0.28678649
Hf       4.72380202       2.11889059       2.69465326      -1.90667721       2.48859532       3.23511080
Hf       6.96021469       4.60064684       1.45087127       0.72045218       3.15567147       0.70785923
Hf       8.35748036       4.05157001       4.56006688      -0.15350453      -0.90076963       1.20727468
Hf       5.06220077       6.24535795       9.74178660       1.61379254       1.34376056      -0.25172065
Hf       1.02190743      10.15283523       5.34272412       2.11429336      -1.99305759      -2.51970346
Hf       1.93912815       5.17430132       3.84172875       3.98543900       1.17817087      -1.32961957
Hf       2.08544424       7.13903223       0.86081373       1.14520078       2.82366783      -0.16291316
Hf      10.95754520       5.95696168      10.04302991       0.74258872       2.78422354      -0.76979185
Hf      10.96215777       5.87226217       6.67192327      -2.65821385       2.17362957      -0.06193839
Hf       7.26416219       0.18955183       8.50340948       1.06542682      -2.21067627      -0.61425305
Hf       9.06781517       8.53369089       4.23110942      -0.30717019      -3.21520771      -0.03108103
Hf       9.38726304       2.62062350       0.52490115       0.13459520      -0.78339147      -0.88137455
Hf       9.28772739       0.84546698       5.16164845      -1.57252444       1.17040060       1.59944752
Hf       1.79662078       9.29414935       8.71908600       2.73030976      -5.53923038       0.51884016
Hf       5.87578654       6.34365113       4.79663029      -1.56134888      -0.69701383      -1.39432844
Hf       4.37851270       9.82448290       6.11289000       0.40301507       1.81199558       0.48740021
Hf       5.90557834       2.58333844      10.21670961      -2.26806891      -1.60246468      -2.15852564
Hf       5.97032342       2.54926530       6.38463973      -1.38953836      -1.00240640      -0.71861373
O        0.95312403       2.44782784       7.58894661       1.42061672       0.59592799      -0.25120542
O        1.75888775       0.46819570       4.04860900      -1.79355046       1.65900309      -0.35090408
O        4.64590656       4.03568277       9.89350600      -1.20135735       0.56202783      -0.11889047
O        0.70515065      10.75121221       8.77212923      -3.23937744       3.62644218      -0.57733645
O        4.91926376       7.87166534       5.79431561      -1.21966106       0.23888586       0.46735702
O        7.93518006       6.44221722       1.76787530       1.58278807      -1.16694802      -0.73415664
O        8.93944562       0.36775746       9.84409222      -1.50427495      -0.61760218      -0.89960447
O        2.67944602       8.75118469       5.09407875       1.36825155       1.76189766      -1.08726410
O        5.36570720       7.45891850       2.97959125       0.11565988       0.34554013       1.15473094
O        6.43679648       4.97455980       3.27781445       0.10806603      -0.13260263       0.89430077
O        6.06157541       9.53906219       1.41896307      -0.55128256       1.09543580       1.50043912
O       11.09001393       7.33852484       1.06411129      -0.70479351      -2.10417105       0.16421192
O        6.70194688       6.03442706      10.84419751      -1.38853036      -0.96045973       1.29364698
O        5.21415964       0.60880104       1.67953567      -2.19173966      -2.23439197      -2.64672824
O        8.54464877       3.74556963       2.59736574       0.32354193       0.24462544      -3.29253277
O        4.09310265       2.03784818       4.69390937      -0.29143344       0.44856594       0.45224108
O        6.46952885       6.47516641       8.28809272       0.42046031       0.40854281      -0.66056962
O        5.86555041       0.49605315      10.08697952      -0.29505367      -0.03049762      -0.14637917
O        3.69865890       5.74163859       4.91966530       0.02233430       0.75148587       1.33450142
O       10.97916462       0.34997509       6.12000761      -1.50316461       0.87493624       1.01013097
O        2.36609888       7.08884571       2.85825034      -0.13105771      -0.59634056      -1.28928698
O       10.64511342       1.96043023      10.12360602       1.09176396       1.45488602       0.33856345
O        2.38380828       2.00991854       1.29023065       1.35686827       0.84127346       3.85100135
O        7.45222652       3.23106322      10.85876651       4.07568644       0.91213661       1.96844956
O       10.77618440       1.77919139       1.52469177       1.44052365       0.61296646       0.99563932
O        4.96637743      10.28907948       4.15416886       0.05576830      -1.12917865      -0.90296394
O        7.72023441       2.13768030       5.46293341       1.16297069       1.76547543      -0.58963838
O        5.13850010       8.22981869      10.63553241       1.13503701       1.05204581      -1.30675409
O        9.70823951       4.48963547       6.02839963      -0.43000924       0.79749451      -0.46453452
O        6.41259059       1.70622184       3.41566216       1.04571390      -0.34330766      -0.09529926
O        9.69215301       6.86690972       8.78521129       0.11633015      -1.69480031       0.09154989
O        2.49791195       0.05321728       6.44907115       1.70645607      -1.40547870       0.93840923
O        2.71713506      10.61754222      10.38134012       1.40816955       1.20083432       0.34301418
O        0.94484113       5.16057081       8.62126455      -2.51210253      -0.02164601      -1.80506490
O        7.29302230       7.51788342       5.52690664       2.04630553      -0.46424232       0.19263717
O        5.55739409       0.47078317       6.72437714       0.14713149      -1.54077390       0.49042402
O       10.79219759       9.25004990       4.07628528       0.92547889       1.13666937       1.00901231
O        3.38667153       8.96934605       1.17069602      -0.20542694       0.58648161       1.45536967
O        0.38764091       4.42263248       2.67549212       0.33620080       0.36868103      -0.95473187
O       10.12257804       2.40389411       4.11733175      -0.01649729      -1.88593889       0.33872601
O        3.40208237       5.71528331       8.04357575      -0.04826203       0.38594975      -0.56940651
O        9.97054586       7.48605697       6.28207832      -2.13912289      -0.20986140      -0.29047793
O        7.42180994       9.22961152       8.32989050       0.02568012       1.39200719      -1.44094239
O        1.01943981       6.15922614       5.15950084       0.22932001       0.70762487       2.74742933
O        8.42287001       8.84889485      10.68573204      -0.41152120      -0.99940931       1.09105364
O        8.70455198       0.72347385       7.25246422       2.13452505       0.58830912       0.13330733
O        1.25547385       8.18474334       7.08017639       0.64549622       0.65047303       1.02647780
O        3.80671681       6.01859747       0.22248302      -0.95352713      -0.66306231       0.98643934
O        6.60590705       2.35879266       8.21889457      -0.06951868      -0.00962613       1.80836619
O        9.89011247       4.65207750       0.20578250      -0.17599392      -0.38575488      -0.03210220
O        1.41724765       3.44699721       4.69322627       1.77417747      -2.41913337       1.39377193
O        1.47292144       5.41677287       0.16788909       0.25929748      -3.38804142       1.16890595
O        2.22792739       2.89412588      10.17131315       0.49824747       0.31250412      -0.90430236
O        8.13990314       0.69016545       1.26576506       0.15108565      -0.11843976       1.21187000
O        5.34089140       3.24965322       1.17351341      -0.34438751       0.53931787      -1.52231048
O        8.41701286       9.13027780       2.23064582       0.10620736       0.61693069       0.75665295
O        0.12849118      10.50363515       0.54825944       1.26563299       1.09368517      -0.51811801
O        3.41256264       4.14039703       2.62696149      -1.70242244      -1.07844898      -1.59508667
O        1.39964655       7.52131360       9.96209758      -0.15040026       2.29648439      -0.57996444
O        6.43366087       4.43666222       5.74726515       1.03740889       0.25433151      -0.47709896
O        9.42749445       6.42758990       3.69539589       0.73795994       0.05479400      -0.24235127
O        8.24017444      10.31758393       4.71970973      -0.16494366       1.06166527      -1.29570948
O        3.69873910       8.77567682       7.80299479      -0.93116600       1.00247787      -0.36596019
O        3.82739367       2.96554195       7.18128196      -1.28908492      -0.39597744      -0.21879798
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2719.38449108 stress="0.0640399567550599 -0.0006956723906278586 -0.00822003753457841 -0.0006956723906278586 0.06457011617629517 0.005767118787057513 -0.00822003753457841 0.005767118787057513 0.08432675141804193" free_energy=-2719.38449108 pbc="T T T" config_type=quench 
Hf      10.18539788       1.30271746       7.82478671      -1.80430599       0.33613597       1.28271826
Hf       5.18759565       7.12638069       3.13117935      -1.08611043       1.21552748       0.40055758
Hf       7.14259870      10.14269729       2.32757368      -1.39779983      -0.40135955      -1.28266326
Hf       6.88409197       7.20824582       0.02241638       2.12552604       1.88542486       0.47634297
Hf       3.58403064       5.55138200       0.01320402      -2.49700722       0.73649589      -0.53045737
Hf       3.54504614       3.59410104       8.36831596      -3.13332888      -0.58625880      -0.47265307
Hf       1.74071306       2.70752106      11.01168562      -1.67522195       0.51761330      -0.39685004
Hf       2.32871108       9.01277750       7.50725320      -2.01169039       3.21745382       2.80935748
Hf       9.10571436       9.86575607      10.49412601       0.11296642      -0.30299132      -2.40816077
Hf       1.26364166       5.38002996       2.77114630       1.85346321       1.61662759      -1.63293794
Hf       4.65411804       9.43584266      11.09387175      -1.60200687       3.52625228      -3.23697314
Hf       1.54683368       3.30805443       5.52536005      -0.09546146      -0.74473894       1.89336380
Hf       9.89088443       7.40281608       1.54908837      -1.78589725       0.22258163      -1.51174861
Hf       8.76000829       7.03901329       7.92294383       0.27223184       0.43429827       0.96946546
Hf       4.37107464       1.44689627       2.71293869       2.25330648       0.33726654      -0.49074692
Hf       6.95520470       4.18667752       2.06987179       1.99024511      -1.45532925      -1.67141631
Hf       8.63945346       1.94940570       4.07474324       2.91248775      -1.10042474       0.68397194
Hf       5.10457157       6.90661631       8.00237611       4.09741509      -1.17160674       2.89262224
Hf       1.44523583       0.13964555       4.89695724      -0.96299535      -0.59632185      -1.52828143
Hf       3.16394182       5.93949086       5.67417197      -0.90477761       0.73475644      -2.34463114
Hf       2.32341796       8.72863180       2.47054001      -1.64261490       0.50933228       0.71305918
Hf       0.60399088       6.35646806       9.95908781       1.16022479      -0.43532062       0.11791077
Hf       9.84809255       4.85624232       5.88628958      -0.06589698       1.19718318      -0.18096523
Hf       6.52628784       9.94925332       8.57207603       1.88912020       2.48421128      -1.33002425
Hf       0.01948303       8.08048694       5.05163420      -1.29730427       4.76387929      -2.72166099
Hf       9.00492113       2.13178760       0.11790128       0.40069278       4.02280333      -1.74361703
Hf       8.52962103      10.17686862       5.66280367      -0.71830657       0.16656088      -1.12169162
Hf       1.31495203       9.97698437      10.42635382      -1.10259918       1.26805250      -0.23654233
Hf       6.50752612       4.56065535       5.39932538       4.30216467      -0.95638420      -1.05253571
Hf       5.19620176       9.65737666       5.15464424      -2.19590448      -0.59912775       0.86707366
Hf       5.05375115       1.92524802      10.61829585       2.74375249      -2.05610752       0.25983332
Hf       5.04712748       1.46776506       6.35501777       1.09728423      -0.87289522      -2.30885371
O        0.94699352       1.44018752       6.31739315       0.32300176      -0.54330663       0.14320695
O       10.55745623       1.08617578       4.12505994      -1.05280965       1.27544520      -0.21379090
O        4.00974635       3.46572139      10.29079279       0.07342839      -0.33404514       1.33422708
O        1.39870175       0.89931761       0.05854961      -0.75464118      -4.16808937      -0.82193149
O        3.36610354       7.44316800       7.58151377      -2.36687306      -1.69629606      -2.43133008
O        5.66445078       8.64257585       1.34780936      -0.39777075      -2.08788752       3.17793816
O        8.12866602      11.07298786       8.61113372      -0.76923432      -1.30689772       1.94551203
O        3.31622725      10.41453700       6.37979436       0.33382448      -0.73293082      -0.95784801
O        6.25945090       5.55789337       3.73708870      -0.86146089       0.74672272      -2.34280653
O        5.58472794       3.13655311       2.80532529      -2.12022416      -0.31790024       0.51234285
O        5.55463291       0.33822125       1.43167626       1.50441509      -2.00682578      -0.01542437
O        0.09381124       7.34269533       2.92334698       1.34473668      -0.63771482       1.00198729
O        5.44025934       6.06673190       0.62041115      -0.54442543      -1.65381607       2.71692325
O        1.92540708       4.34185842       1.21950534       1.73102312       0.62832163       2.06022623
O        7.96557166       2.31983305       2.20301174       2.24557280       1.90259144      -0.07585321
O        2.78038021       0.99062602       3.56436445      -3.19376270       0.32677350       2.32039920
O        6.91459164       6.57245737       9.35753000       0.51630049      -0.21036382      -3.56623427
O        5.06920631       0.05312265       9.29488121       1.56001479      -1.39165686       3.17299377
O        4.54893749       7.30953366       4.99185467      -0.76856393      -0.60019244      -1.84543247
O        9.49511280       9.02442993       4.20653931      -1.02266717       0.99169320       1.87989353
O        1.62969292       7.08969898       4.79631096       3.39721808      -2.19899100       1.56915998
O        9.32233590       2.43030882       9.12487217       0.45330788      -1.63961829      -0.71913553
O        2.53410782       7.20635734      11.10346665      -1.72830158      -1.89507244      -0.84796213
O        6.82815826       3.08438647       0.10839102      -0.76429435      -0.49793404       0.10834521
O       10.79671497       2.95821163       0.08871717      -0.94838268      -0.91391053       1.29135076
O        6.40663881       8.74084527       3.75695726       0.05857965       1.49563001      -0.03906414
O        7.64547701       0.28378382       3.83436999       0.70482392      -2.71865169      -0.21273079
O        5.84035319       8.22719957       6.74401445      -0.37236276       2.07240505       1.88430634
O        8.38222941       4.00915400       4.28990339       1.03158094       0.61351050       1.84620681
O        5.20757384       0.40958778       4.35819973      -1.03966237      -0.51033089      -0.19193608
O       10.44975776       5.68124327       8.06070845      -1.84824026       1.44991953       1.32976859
O        2.97656115       9.61363254       9.30305881      -1.43689959       1.28215663      -1.30582434
O        3.59335052       1.73790511       0.87532220       0.92413524       0.89826950      -0.39530438
O        1.78934955       4.77170509       9.88516291      -0.80401255       3.30785333      -0.09111908
O        5.22528013       5.28085774       6.44740093      -6.17321569       1.46837327       3.42167923
O        6.38103539      10.93489956       6.46726683      -0.90759136      -2.08827481       0.11267700
O        0.50772135       9.66210052       6.32119143       1.34578075      -0.89583541      -0.75536457
O        3.55364615       9.31852118       3.70503710       2.50504778      -0.22837618      -0.04687359
O        0.20003787       4.62283485       4.20215623      -1.27989790      -0.62777825       2.21336173
O        8.23815723       5.89487514       1.49692840      -0.98674529       0.98098205      -0.68713620
O        2.02593940       4.81136613       6.89815059       1.29774272      -0.95673045      -1.03720741
O        7.62591956       5.87410910       6.57405261       2.65052278      -1.79000176       0.09603809
O        8.20720960       9.05426704       7.20824859       1.23096767      -2.37382356       0.12808391
O       10.68576269       3.29998180       6.54247975      -1.02935195       1.05256230      -0.22148418
O        9.06956836       7.92703868       9.87658578      -0.50778719      -2.44352078      -1.80966566
O        8.86536366       0.91365469       6.21447741       1.96492590       0.27487403       0.75039809
O       10.62733982      10.74908426       9.48764630       0.36478113       1.57708107      -1.23464467
O        2.81439203       9.72517928       0.76230995      -0.23184143      -0.49498940       1.85854693
O        5.01124095       2.02421997       8.13028026      -0.70794372       3.56311209       2.80375707
O       10.95712678       5.88197047       0.90713121       0.70600163       1.30314927      -2.16156490
O        2.80703228       4.39932695       4.20941968      -0.90728414       1.87218311       1.16733300
O        4.26138561       5.45982400       9.27050105       0.04756658       0.21083800      -2.61363365
O        2.00296176       2.52889379       9.06323737       1.69143583      -0.09753418      -2.10822827
O        8.55028566       0.35020668       0.40972829      -0.34932183      -1.87302873       1.87427246
O        3.13526443       6.75406997       2.48230095       0.64494504      -0.17160809       0.68503389
O        6.97627242       9.26541875      10.52091170      -0.91089301       1.41614188      -2.71520282
O        1.01468063       9.84940677       3.53134429       0.29816078      -1.56286973       0.02374119
O        4.79324132       8.02922200       9.87872417       1.86298245      -1.11323657      -1.67923962
O       10.70022185       8.94531643       0.20536820       1.55088382      -0.65719131       3.20697658
O        6.53689839       2.59866930       5.58939948      -0.84483988       0.11905496       0.46458100
O       10.00937962       7.06493449       6.13413332      -1.10981022      -2.34429954       0.50261216
O        8.09279748       8.61688868       1.33722501       2.32233482       0.69523412       1.34504786
O        0.79052372       8.46014219       9.07370498       0.85688661      -2.48041482      -1.12601574
O        3.35797626       2.54635172       6.17351002      -0.03346815       0.82347706       0.15819504
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.29786145 stress="0.06369157483339555 0.0004204969734632643 -0.01107980461051551 0.0004204969734632643 0.05234521464189374 -0.0001297333997397948 -0.01107980461051551 -0.0001297333997397948 0.05074522995436285" free_energy=-2712.29786145 pbc="T T T" config_type=quench 
Hf      10.47805350       1.04151097       8.14921769       2.41777917       4.60066676      -1.41481907
Hf       5.01589206       6.51324254       2.98777661       0.01366220       1.69358531      -2.17355139
Hf       7.25365716      10.26627623       2.24382118      -0.53953745      -0.44102583      -1.49218570
Hf       6.89846848       7.07545741       0.14326134      -0.65992414       0.71290824       3.17882894
Hf       3.43661291       5.46577612       0.09208459      -1.12189059       3.59070382       1.63783661
Hf       2.70775198       3.77392536       8.67503287      -0.14071009      -0.60888318       1.23896868
Hf       1.78641431       2.34688976       0.54388102       0.07814303      -0.34306634      -2.10130859
Hf       1.81461119       9.51674078       7.46156673       2.57303184      -0.54767835       3.34942579
Hf       9.05976631       9.78800301      10.27239340      -2.46076396       3.84080948       2.33392358
Hf       1.20975216       4.92677858       2.53642493       0.68691882       0.10607673       2.08625004
Hf       4.75082197       9.67427200      10.66745161      -1.37349983       1.35770465       1.93170214
Hf       1.77811031       3.49609521       5.62841352      -0.92034628       1.48189133      -2.03285258
Hf       9.87266787       7.38301038       1.12585660       0.95412789      -1.42518605       2.46790555
Hf       8.84511211       6.58421165       7.88121758      -0.48043396       1.22706737      -1.00452371
Hf       4.10062013       1.65205543       2.93908892      -1.75747882       1.46657380      -2.02408416
Hf       6.92823707       4.15494404       1.54390033       1.08506131      -1.77725355       0.21156703
Hf       9.40207741       1.97668823       4.02452685       3.79256868      -8.79505210      -3.26848453
Hf       5.29977085       7.06275489       8.55962920      -3.76487084      -3.79811001      -1.52155838
Hf       0.98745475       0.28819079       4.92765140       1.19443470      -0.22659815      -4.31940666
Hf       3.39652957       6.43532098       5.95807020      -0.71650492      -1.24081180      -1.09188297
Hf       2.44502289       8.59013287       2.29671168      -0.58132103      -3.24323302       3.60176181
Hf       0.35805849       6.59940456       9.79812318       4.40490730       1.74776822       3.38604027
Hf       9.69603171       4.78989510       5.09537932       3.20437322      -1.29635651       0.41615976
Hf       6.81681162      10.30900758       8.19515663       0.46463671       0.49631003       2.39079201
Hf      11.06408295       8.19411132       4.83125069       4.50394346      -2.60178962      -1.59438979
Hf       9.92680540       2.26042295       0.20799787      -4.61015973      -2.11190617      -1.65873956
Hf       8.11789696       9.77734203       5.50130522       2.20848139       1.70510953      -2.81191990
Hf       1.36719308       9.91428648      10.70236946       1.82434832       0.77319682      -2.48102420
Hf       6.66033659       4.39039439       5.68525126      -1.98197945       4.99027455      -1.34804004
Hf       4.65248103       9.68620100       4.84848159      -0.64884053      -0.13976391      -0.12153793
Hf       5.13794650       2.08574581      10.68970837       1.35862885       2.56668283       1.99006006
Hf       4.72264275       1.52095846       7.19163272      -1.74926701       3.84105587       0.05273473
O        0.67388935       1.33528066       6.46768769      -0.18935862       0.13947038       2.37419526
O        0.10758807       1.07907539       3.38179173      -0.99572551       1.10094066       2.20989794
O        3.39782780       3.42818685      10.74653967       0.44793873       0.18546407       0.45041510
O        0.35309849       0.89710401       0.36624497       0.50507487      -0.09322257      -0.07681112
O        3.57259436       7.53165614       7.59305068      -0.96308247       1.55138652      -1.70028247
O        5.94185063       7.91284943       1.81359231       1.59027238       0.13486293      -0.93020844
O        9.02097020      10.95332928       8.21373430      -3.62649431      -3.47307746       1.34267295
O        3.09364059      10.38912907       6.20311166       0.62579286       0.38254463       1.09592742
O        6.51656831       4.96410841       3.71396444      -0.09019553      -0.94137807      -1.97880092
O        5.62333933       2.65242929       2.05436143      -1.99637516      -0.60967208       0.08361515
O        5.57631720      10.76938101       1.21893386       0.75106031      -0.48928711      -1.39805569
O        0.76184611       7.80485461       2.81393085      -4.38903924      -0.03996256       1.14234448
O        5.58415602       5.64925954       1.05645430      -1.62663579      -0.55258168      -0.62202263
O        2.46418358       3.48656229       2.04840465      -0.51530888       0.59162382      -0.82017608
O        8.34125658       2.78468698       1.49627306       1.64928932       0.57769654      -0.54412686
O        2.68591830       2.35728595       4.36545796       1.38138435      -3.03704724      -1.68832328
O        7.16310872       7.12717798       9.16205827       1.52439610      -3.43633918      -0.96803465
O        5.72342769       0.33578395       9.47395578       0.21114646      -0.45912425      -1.76581877
O        5.23302576       6.52428628       4.87272802      -1.90512034       0.92991179       2.84048451
O        9.57258207       9.08165720       4.15137191      -3.23684434       1.13584985       0.80420096
O        2.07727287       7.42998697       4.96523892      -1.31778702       1.90365402       2.67801517
O        9.71235091       2.59288968       9.21455157       1.12416346      -2.19709174       1.19098138
O        2.01012392       7.25880766       0.24738979      -0.43133560      -0.84227786      -0.60898657
O        6.32836792       3.79553389      10.58797701      -0.83288150      -3.16167577       2.08624281
O       11.01962773       3.55611755       0.86267199       3.57719285      -0.62671346       0.62829882
O        6.41903777       9.36857852       3.87223131       3.31535301       0.54411840       1.47197941
O        8.33828535       0.56615311       3.02066782      -0.93832770      -0.52783439       0.53676461
O        5.71709615       8.86272266       7.86124783      -0.50329712       0.28848915       0.35726567
O        8.32855294       3.27896151       4.49422627      -3.91775441       6.04598266       3.39552583
O        4.78355978       0.28912847       4.09804366      -0.48248279       1.28497881      -0.60880570
O       10.80796287       6.67453839       8.01640729      -1.82535402      -0.43116989       0.44284606
O        3.24236577      10.44065425       9.59714628       0.52042930      -0.94031934      -0.17119472
O        3.34379323       1.09726240       1.07336741       0.19146045       1.80797901       0.61372205
O        1.36378612       5.03224891      10.00101409       1.10500461      -1.32451966      -1.23305009
O        5.43604764       5.35360592       7.20428825       0.85736112       1.59092843      -0.18562396
O        6.20646809      10.56926861       6.07384130       1.83078676       0.89101983       3.05625996
O        0.43633016       9.70578389       6.14315741      -0.93795415      -0.63561250      -0.26703176
O        3.96268456       8.42849835       3.53784800       1.56860805       0.24681132       0.06022903
O       10.80183925       4.05357845       3.61349943       0.04545689       1.08398978      -1.05107556
O        8.22399419       5.80552541       1.24298014      -0.33457215       2.20069632      -0.40241304
O        2.31788581       4.97564821       6.85026963       0.14801393      -0.28989338       2.50797397
O        8.30142026       5.02765123       6.58381756       0.28414961       1.05203892       1.55506596
O        8.58103258       8.28326789       6.97620200      -1.34013746       1.85448693      -0.76749159
O       10.92133844       3.47901171       5.96710206      -2.32890968       2.06450651       0.23642793
O        9.26348195       7.14613651      10.39624469       1.85139528       0.00776297      -1.57351271
O        9.17206114       0.55543881       5.61013431      -0.82240915      -1.35780570      -0.41081917
O        0.65035068      10.98701333       9.00877173       0.13478461      -2.73147557      -0.67171260
O        2.92776605       9.63310768       0.82990042       1.27313871       1.62307563      -2.36678377
O        4.66747945       2.57277775       8.90779578      -0.92980090      -0.83898053      -3.55655509
O        0.08926543       5.87618330       1.24515797      -2.14208342       2.58783054      -1.16278313
O        2.37737077       5.06839780       4.33769571      -1.13659162      -1.77523148       0.34120800
O        3.75542600       5.72517755       9.41113060       1.11805212      -1.26475004      -1.41029180
O        1.59079095       2.23638445       9.29168784       0.95231450       2.39040845       0.70028070
O        8.37157064       0.37325651      11.05694534       2.34758476      -2.13803324      -0.80755886
O        3.07286100       6.43212660       2.26739706       1.68663973      -1.43331477      -0.64602307
O        7.14423304       9.23126619      10.04748864      -0.15326286       1.29048835      -0.25390758
O        1.89889973      10.22000273       3.57748061       0.71896943      -1.07906198      -0.08900801
O        4.85968517       7.59142067      10.59546639       1.29295991       1.56753879      -1.59010123
O       10.70027983       9.19759247       0.10136671       0.88443553      -1.35703497       0.33094429
O        5.87880764       2.89958571       6.34098292      -2.24799344      -5.87300641       1.36421428
O       10.16795750       6.64333940       5.66093907      -0.00024775      -0.31167786      -1.76050709
O        8.52301269       8.96282923       1.20092590      -1.17465966      -0.72432128       0.20445934
O        1.57436957       8.41601242       9.28367563      -2.18897357       0.69457215      -1.85150575
O        3.08428850       2.66370796       6.87503833       2.74886790      -2.35928486       2.02329685
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2719.69375435 stress="0.04204915506528904 0.0008234041633570191 -0.002107814129951384 0.0008234041633570191 0.05222907252773215 0.005416997550286561 -0.002107814129951384 0.005416997550286561 0.07195350721847209" free_energy=-2719.69375435 pbc="T T T" config_type=quench 
Hf      10.63571424       0.83000849       7.64274870      -0.70439056      -1.59743621       2.02731876
Hf       5.51014448       6.56149960       3.28275357      -0.33234112       0.47483758      -3.22895604
Hf       7.05253209       9.90396661       2.18173754      -0.16426285       2.36777601      -0.49855033
Hf       7.21927990       7.39830503      11.09436992      -0.87129224      -2.96524990      -0.75321709
Hf       3.95290673       5.90809294       0.31773744      -1.38068711      -0.58188672      -1.36581880
Hf       3.03857171       4.16677108       8.68874006      -1.22056901      -0.31078177       1.54644981
Hf       1.66533742       2.16162816       0.13205576       3.55786164       1.61839623       2.00973318
Hf       2.24820560       9.20804419       7.12055475      -4.63888908       3.36088389       0.92979453
Hf       9.44192351       9.82676847       0.16215845       0.57956385      -3.66803176      -2.25484360
Hf       0.78160937       4.64433231       2.46598686      -0.51539843      -1.51449185      -3.47300734
Hf       4.77678205       9.98228337      10.64189939       0.69712654      -0.82541167       0.47950973
Hf       1.69431327       3.12776938       5.74817562      -1.91395861       0.72769288       2.82165113
Hf       9.91140034       7.02354736       1.64121395       1.08719669      -0.89424099      -2.46992092
Hf       8.54437397       7.06270924       7.35814760      -1.95863779      -0.56086896       1.62184766
Hf       3.98067298       2.13577049       2.79231632      -0.62541731      -0.96230324      -3.47223779
Hf       7.28657524       4.17074642       1.51898257      -0.06753172      -2.01435453       1.25918848
Hf       9.05630636       1.79488447       4.03518505       0.75495033       0.42117610      -1.34270341
Hf       5.26021954       7.26148809       8.40344019      -1.74678937      -0.40376777       1.78079260
Hf       1.42241336       0.25333113       4.51105263      -2.14725827      -1.35343267       1.52530033
Hf       2.59423201       6.21066913       5.30695588       1.45924563       1.17474116      -1.00144639
Hf       2.35412734       8.14631877       2.15433605      -1.01589864      -1.50826772      -1.38644591
Hf       0.31124140       6.68428402       9.80083671       2.95792559      -1.46840849       3.94168521
Hf       9.55265730       4.81781531       5.67106024       1.65021644      -5.35598900      -3.40625339
Hf       7.08090314      10.48429086       8.27330745       0.15063080      -1.18103577       2.44395057
Hf      11.08116356       8.30893107       4.75904466       1.32021534       0.94750350      -0.56414329
Hf       9.74099620       1.64525860       0.32467356      -1.71609115       0.97533516       0.91199955
Hf       7.86039823       9.94251180       5.34583230       1.14041701       3.95896856       0.96926537
Hf       1.56688152       9.81310960      10.50185542      -1.27365235       0.33621362      -1.23627631
Hf       5.83341396       4.53240459       5.60190818       7.44524848       3.34292337       1.65921782
Hf       4.73209214       9.99417794       4.83240664      -2.35417974       2.96690745       1.25126151
Hf       5.48548463       2.35289497      10.74066097      -3.62988897      -1.41174289      -1.05529167
Hf       4.46398618       1.56947610       7.34578407       1.64186977      -2.62550476      -0.62140291
O        0.75415368       1.30153797       6.32343746       2.72251626       1.80676270      -3.15522533
O       10.94900839       1.06235010       3.68264471       0.57854740       0.40680995       0.92432233
O        3.62999946       3.71392246       0.03917632       1.93678353       0.24247577      -2.94123363
O       11.10410355      11.09391685       0.15543415      -0.51358329       3.76050085      -0.41051473
O        3.61620475       8.07046074       7.40333668       2.34889520      -1.46818090       0.27221631
O        6.03384115       8.18000593       2.07118468       0.71856187      -1.94413589      -0.22218030
O        8.75865908       9.80954813       9.27094723       0.32475808       2.15978701      -1.52213686
O        3.33935983      10.83828904       6.15384294      -0.94536661      -1.25342786       0.30875747
O        6.96712737       5.06493041       3.65885613      -2.67434131       0.92123853       0.05406356
O        5.74928936       3.00988510       2.13297276      -2.75856939      -1.52529154      -0.51217152
O        5.60742700      10.91391037       1.13611994       0.49513520      -1.09248317      -0.84580267
O        0.46819993       7.27237544       2.89621318       0.03173103      -1.05873858       1.13606967
O        5.82769176       5.57191034       1.26663455      -0.93152242       1.64586639      -0.27947336
O        2.36827860       3.37550894       1.88488710      -0.97857071       1.17067792       3.20369450
O        8.45439690       2.54824986       1.89328839       1.45704447       0.23690367       0.71956288
O        2.88137804       2.08350967       4.53506114      -1.61041214      -0.59337340      -0.84494787
O        7.29170497       6.68786848       8.93748250       0.58265410       1.37841890       1.86275354
O        5.82821570       0.52937332       9.57096839       0.65332096       0.29970255      -0.58655170
O        4.45814869       5.51875659       4.90430866      -1.50112393       1.47908048      -3.23440609
O        9.50391285       9.33489314       4.76551461      -0.06676118      -1.77908234      -0.29448400
O        1.44405134       7.68500243       5.92572303       0.71190355       0.64518938       0.89123554
O        9.41873239       1.64064659       9.51136724       1.36046679      -0.37804808       0.85573665
O        2.09472380       6.69337319       0.53744650       1.32783600      -0.20078350       0.99591733
O        6.98677257       3.28503858      10.51363458       1.19892512       1.56536133       2.18915206
O        0.10123897       2.89880586       1.23799070      -1.35269423      -1.63997043      -1.90851183
O        6.37676937       9.37624962       4.14697560       2.65167660      -1.10454538      -0.30884431
O        8.10819210       0.19287027       3.70855048      -2.04667873      -1.33514483       0.58227678
O        5.65847201       9.20767598       8.79148997       0.64498020       1.72332747       0.05189584
O        8.44998238       2.92743350       5.45715290       0.13019631       0.99715758      -1.52469657
O        4.78100586       0.52559647       3.66052279      -0.90589466      -1.51558210       0.62640062
O       10.21465563       6.91456454       8.39617929      -1.70543256      -0.33618909      -1.59777592
O        3.19573328      10.81653522       9.87769941       0.46745629      -0.26963764      -0.74782238
O        3.15451531       1.09759163       1.13988712       0.10682189       0.99749733       0.84833175
O        1.50598792       4.99500628       9.45665402      -1.04491185       1.52206357      -0.68580839
O        5.76433988       6.33243367       6.92170703      -0.83410961      -2.51101814      -2.83429329
O        5.98324299      10.91525303       6.45990141       0.82572963      -0.16620033       0.15506609
O        0.56262996      10.14045216       5.91580336       1.16506472      -2.39950020      -3.02813239
O        3.84146284       8.25729060       4.42935700       0.01169655      -0.85034417      -1.03648788
O       10.31592282       4.67001882       3.66667995      -0.69810981      -0.33399829       0.17644925
O        8.46418606       5.64240817       1.22567150       0.21372914       3.24017208       0.08189329
O        2.66053069       5.08814041       6.73573323      -0.22708391      -2.63446561       2.45847095
O        7.73690438       5.45030841       6.14232380       2.27621812       0.71252806       1.52134079
O        7.49848125       8.71305746       6.95087226       1.24480749       0.57847218      -0.54284571
O       10.91123816       3.51752336       6.47465047       0.27102136       1.99939385      -0.66827113
O        9.50785675       7.62746815      10.89035171      -1.71434720      -0.26617586       0.27938798
O        9.10820075       0.42524221       6.37809426      -1.00264965      -1.37157560       0.82137674
O        0.69883222      10.42286799       8.32205568       0.38906640       0.62400997       0.95544936
O        3.04419616       9.06241942       0.60346150       0.75260997       1.53564830       0.88249248
O        4.73537626       2.79870673       8.74472919       0.44452489       0.43136240       3.55884401
O       10.99055992       5.46298639       0.55240738      -0.15544283       2.09109644       2.34952369
O        1.64170967       4.76267111       4.38144927       0.68647856       0.31749495      -0.35591813
O        4.13981989       5.75946995       9.34105530       0.07085187      -1.01950345      -0.99000234
O        1.56555741       2.20059911       9.33351194       0.00220151       0.57989941       1.74689043
O        8.45137968       0.06398745       1.16082955       1.37153562       0.78473097      -1.58991517
O        3.70349862       6.46659250       2.34620510       0.33248808       0.80777885       1.61089817
O        7.34129013       9.18179887      10.83200392      -1.40596909       1.00145493       2.89665268
O        1.50045211       9.51839267       3.40675403       0.03877608       1.36629385       1.23677036
O        4.94026706       7.65171103      10.57131059       1.88029984       0.06319388       1.38258704
O        0.26906708       8.83870437       0.61858210      -0.07689804      -1.50777257       1.00692728
O        5.41825171       2.93774271       6.38149912      -0.69416929      -2.06049176      -0.53136694
O       10.22482578       6.62605186       5.78692809      -1.04766842       2.22083574      -0.33728238
O        8.79578975       8.76325143       2.12546450       0.11134553      -1.18389186      -1.43407737
O        1.55153533       8.24804569       9.38059539      -0.19777509      -1.07610040      -1.46760497
O        2.85236531       2.46122857       7.25724973      -1.61390406       2.09231691      -1.25307329
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.94891775 stress="0.0642857380845886 0.0025689745228867594 0.000904450047009449 0.0025689745228867594 0.04735167474364884 -0.014453174999169233 0.000904450047009449 -0.014453174999169233 0.05766719621951932" free_energy=-2715.94891775 pbc="T T T" config_type=quench 
Hf      10.49806746       0.51175889       8.03171828      -1.40395722      -0.52330578       1.61346536
Hf       5.56746294       7.50413669       3.57849938      -1.57604694      -0.08198805      -2.83883345
Hf       7.39535535      10.14707638       2.12889857       0.12514646      -2.45558760      -0.15036689
Hf       7.12964270       6.94021572       0.29561941      -0.66084523      -0.20726278      -1.12596531
Hf       4.02464903       6.08478608      10.71614030       1.61170687      -1.42869433       0.08296254
Hf       3.00444014       4.16549495       8.32620851      -1.06722156      -0.19772323       2.17616326
Hf       1.95242725       2.11156949      11.01326664      -0.69068333       4.87685580       0.37402056
Hf       1.84246242       8.96067884       7.06985029       1.76735974       0.34769233       2.27795507
Hf       9.91278754       9.47985047       0.40597011       0.46461304      -1.80584117      -1.19598890
Hf       0.46526035       4.11090757       2.40218135       2.51964987       1.57973008      -3.11810429
Hf       4.95456261       9.67759178      10.54958343      -1.47057128       0.67225794       1.08556831
Hf       1.46248016       2.65721647       6.03783148      -1.22493587       1.45966137       0.08151588
Hf       9.52312641       6.92979255       2.23662315       2.28809566      -0.88823262      -1.89565794
Hf       8.49621422       6.69456324       7.77448867      -0.58739123       3.64842810       3.26300174
Hf       3.81746277       1.85874052       2.81702859      -0.21761495       2.55689346      -1.52501221
Hf       6.89267254       4.40649033       2.51651871       0.96043938       0.97709796      -2.41666148
Hf       8.88980581       1.43222252       3.55787063       0.75348020       2.30544045       1.96560894
Hf       5.26297217       7.41342963       7.91720564       0.76702093       0.32951547       3.63485631
Hf       0.90909533       0.03105460       4.52543759       1.24989490       1.84854002      -3.00449645
Hf       2.89341734       5.88425226       5.02964767      -1.13195972       3.36136958      -3.17699126
Hf       2.15670103       8.14860090       1.71635389      -1.37600923       1.02027779       0.71982717
Hf       0.61004563       6.70329076       9.95054000      -0.32600193       1.02891102       0.95302272
Hf       9.65836055       5.01166903       5.25040238       1.91037085      -3.59964479      -2.84679259
Hf       7.65699115      10.50939089       9.16705815      -0.26834560      -1.52339198      -0.78894382
Hf      10.94010882       8.19493282       4.97155536      -2.33468438      -0.72097097      -3.96869834
Hf       9.20088481       2.37711297       0.16198707       0.85702638       0.08995938      -2.51982060
Hf       7.48181761      10.29354431       5.89423014       1.93337574      -0.24308406      -0.71731705
Hf       1.83021086      10.07051637      10.00513649      -1.66310487      -0.50845301       0.81800505
Hf       6.62809262       4.95728347       5.60633359      -2.39434093      -1.04672248      -2.25942671
Hf       4.23734266       9.92083540       4.99474059      -1.73914694      -0.88673978      -2.01733202
Hf       5.59530761       2.32169809      10.51877542      -2.21342236      -1.20793702       0.35310796
Hf       4.78541960       1.77553373       6.74698979      -0.64797929       0.64873698       0.63590839
O       10.91068201       1.77380542       6.73600613       1.14453745      -0.29230202      -1.10602584
O       10.91949384       1.80055013       3.98677516      -0.24378494      -2.11514645      -0.28690178
O        4.50861156       3.89036935      10.14828576      -2.80267790       2.38008962      -0.42900230
O        0.86338353       0.69061497      10.78044098      -0.35926580      -3.77325865      -0.55499594
O        4.03009898       8.14462045       6.80057406      -3.36584547       2.52395980      -1.27699606
O        7.18682821       7.72828882       2.24469300      -0.39843626       0.43819512       1.36990529
O        9.75383201       9.88792054       9.28719890      -2.58650515       1.38744928       1.57488955
O        2.69879498      10.45105033       6.03529455      -0.29691477       1.19624911      -0.83678284
O        7.69877093       5.71146703       4.02681597      -2.96322535      -1.11089300      -1.11711407
O        5.53812344       3.27365862       3.20132840      -0.84684250      -0.96090353      -1.05339472
O        5.58610325      10.14259833       1.83863115      -1.21268730      -1.22704632      -2.47439218
O        0.31744954       7.72528216       2.96644831      -0.53991673      -0.16705886       2.65492119
O        5.61078921       5.69009730       1.32973030       0.39406561      -0.40585389      -0.47973882
O        2.28516200       2.85318526       1.86043073      -0.94655889      -0.15957201       0.02028015
O        9.25626104       2.66815036       1.98727757      -0.30294721       0.61039609       3.51663072
O        2.41843391       2.04319539       4.49018351       0.20539131      -0.20020166       0.35295183
O        7.08944028       6.55126736       9.35669728       2.18694192      -0.13594490      -1.58953361
O        6.12747033       0.36376547      10.27444793       1.41106581      -3.06938051      -0.48179134
O        4.89800289       5.99862861       4.60436470       0.31605115      -1.67738210      -0.23617016
O        9.19667034      10.87247303       4.92284890      -1.00614048       0.03875076       0.04054675
O        1.11669012       7.28979616       5.94485296       1.71786396      -0.10877992       0.88930446
O        9.57936835       1.66351137       9.41417780      -0.30245619      -1.26647588       0.36719366
O        2.49747132       7.11244580      11.01890598      -0.34216879      -0.88079322       0.61586766
O        7.14049196       3.10482229       0.15730575       2.26903823      -0.40220028       0.77162332
O        0.03514200       3.20646779       0.19728724      -0.53486495      -0.75116360       2.11469216
O        6.29504142       8.92355228       4.82782784      -1.43779509       0.07395729      -0.69765397
O        7.03718101       0.28117614       3.58532998       2.39740370       1.39554555       0.69425889
O        6.09457469       9.07159790       8.74380172       1.45733737       3.68683422       1.23203634
O        8.42000275       3.35546421       4.46180602       0.07630200      -0.86134095       0.00658925
O        3.44115006       0.16534261       3.44663778       1.78199937      -3.20707571       2.19237691
O       10.17749819       6.32082667       8.75770639      -1.34400420       0.54211328      -1.20755618
O        3.41152532       9.90755585       8.92847185       2.78897316      -0.23606469       1.93613800
O        4.16640765       1.46675662       0.79852226       0.05099638       1.13005598      -1.28847521
O        1.88434239       5.67134703       8.94590779      -2.01982391      -1.76218447       0.96071846
O        6.21435989       6.56102620       6.57943659       1.81773616      -0.51495976      -0.00090337
O        5.58477559       0.14768097       5.86607957      -0.64571016      -0.34011314       0.76570242
O        0.19647829       9.89673614       6.04617124       0.30274508      -1.83338193      -1.82488589
O        3.28272947       8.14015950       4.48630170       1.40010607       1.39336911       0.11032122
O       10.24868657       5.26200727       3.20033285      -2.05360219      -0.45211653       3.16673339
O        8.10663496       5.45257066       1.12411930       1.71848968       0.62129449       1.00228192
O        2.73046604       4.56481029       6.33374523       0.91746833      -1.81466115       2.18589581
O        8.19650452       5.16390903       6.69799787       2.18653102      -2.64377786       0.42053745
O        8.24176002       8.64194784       6.99731359      -0.48705825       1.00925256       0.24487364
O        0.36271526       4.22786206       5.82963633      -3.46397586       2.07244430      -1.01291278
O        9.85971165       7.44198751       0.22394953      -0.92803425       0.31848305       0.85520444
O        7.75926444       0.52746585       7.53460826       0.61261481      -2.83231650       0.35483602
O        1.04823572      10.63222097       8.12418297       0.51325147       1.09456478       0.99317571
O        3.01609002       9.64197260       0.64800136       2.89668396       0.86907108      -2.22481505
O        5.31464320       2.00262765       8.52750707       0.17992165       0.40039044      -0.63642063
O        0.53657880       5.80596160       1.32444940       0.01729470      -1.13825119      -1.32027572
O        1.93703785       5.11931708       3.57440364       0.34269332      -0.43756121       0.73765469
O        3.99344592       6.06606035       8.53904010       2.44298706      -0.87623518       1.76065975
O        1.62605403       2.92653458       9.21564287       1.87377605       1.10618601       2.20013361
O        8.70397939       0.28382691       1.17131493       0.94641929       0.27186478      -0.90812457
O        3.82299581       7.44726252       2.27508238       2.24214145      -0.29980600      -0.03645629
O        7.67778363       8.95886489       0.14189580       0.22291270       1.88834032      -1.47352899
O        1.16912633      10.17457995       2.89520074      -1.15261374       0.41740376       2.88628000
O        5.18771405       7.64200372      10.50213044      -0.60229032       0.39484569       1.12304493
O        0.89116867       8.88713692       0.16110481      -4.65507927      -0.04071790       1.02712328
O        5.63479516       3.28826006       5.83648404      -0.90885147      -0.74634407       1.78627386
O        9.33924602       6.94537910       5.21793726       2.94940349       1.89171736       0.56930721
O        9.43846611       8.95159044       2.24282141      -0.99438114       1.35470688       0.41422032
O        1.17879542       8.39962525       8.91738068       0.28863707      -1.54812544      -1.04362554
O        2.74049912       2.14223533       7.47261858       3.46076061       0.35607172      -2.78529041
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2719.57316464 stress="0.05994133276769882 0.0005385587636206757 0.002045082594179869 0.0005385587636206757 0.03730889644997621 -0.005955459202266747 0.002045082594179869 -0.005955459202266747 0.04703891797670152" free_energy=-2719.57316464 pbc="T T T" config_type=quench 
Hf      10.55880811       0.68855655       8.42945336      -2.65642706       0.98389413       1.80180369
Hf       5.46007714       6.95734809       3.04762934      -0.50901263       1.26784950      -1.13998096
Hf       7.69065643       9.47883348       2.82044700      -0.41657559       1.60430244      -3.22361216
Hf       7.31433861       7.40995013       0.14516170       0.31243620      -0.92274582       0.11124304
Hf       3.89948607       5.98881279      11.01775370      -0.53925806      -1.66924116       0.70848108
Hf       2.63093771       4.34051076       8.59168824       4.51789642      -2.00635157      -0.43994032
Hf       1.45331123       1.82571148       0.24139868      -1.22261494       0.08172940       4.60463251
Hf       1.90488284       9.10978822       7.05663539       0.86366996      -0.81893368      -2.18362932
Hf      10.24007456       9.71108367       0.67051692      -1.17774703       2.13137891      -0.72383510
Hf       1.01068874       4.71452291       1.99346228      -1.93497794      -2.17288174      -0.21914956
Hf       4.88948196       9.89476802      11.10274867       0.92796537      -1.73618434       3.18758655
Hf       2.00883524       3.28973801       5.53921585      -0.38754526      -0.69641985       2.23676595
Hf       9.65327515       6.57799840       1.98832100      -2.83550845      -3.96747334      -1.31721751
Hf       8.61636075       6.90155067       7.85125995      -3.06382814      -1.32661434       0.48603596
Hf       3.92812214       2.11960846       2.47370228       1.06798719      -0.88150116       2.78990917
Hf       6.72709534       3.96836055       1.09236416      -0.46036875       5.02171892       7.63125928
Hf       8.61917714       1.32503288       3.62375833       1.60027758      -0.45554881      -5.38852040
Hf       4.87263861       7.80725325       8.40333211       1.16944956      -1.22955718      -0.37006256
Hf       0.19303655       0.23382778       5.20546277       1.40983484       0.25811654      -2.15086174
Hf       2.64806753       6.03164399       4.69453772       2.69349103       1.93210192       0.60610292
Hf       2.58169588       8.05255396       2.25194935      -1.73065609       2.66779619      -1.23008814
Hf       0.38724338       6.76771085      10.37658772      -1.48796438      -1.81659837      -0.57383112
Hf       9.57724140       4.66366861       4.79560208       0.55088216      -1.39872091      -0.79446225
Hf       7.65780077      10.19415272       9.37061684       3.50106976       1.20999955       0.74899636
Hf      11.05322859       8.15821690       4.12942015       3.57840280       4.72091192       1.50433089
Hf       9.16548401       2.21554465       0.34949136       1.62672112       0.00242962       2.14025156
Hf       7.45810578      10.11255550       5.80017687       0.75946360       0.24249702       2.09125396
Hf       1.97178432       9.64596637      10.14618713       1.22908853       1.00302002       3.71642726
Hf       6.27960148       5.62343386       5.70739928       0.65483830      -3.19571914      -0.17443899
Hf       4.48341067      10.11562092       4.82178064      -2.45257890      -2.49774913       0.87155651
Hf       5.43749460       1.99887857      10.08046348      -2.30543761       0.98704906       2.36648235
Hf       4.90325735       1.97975120       6.55952603       0.31385777       2.61296346      -1.83522976
O       11.07565563       1.58747629       6.69516359       0.36491259      -2.60667729      -0.26842342
O       10.87640516       1.36197739       3.68935791      -1.08458401      -0.99545240       1.84159901
O        4.25380037       4.06767506      10.28142127      -0.49878534      -1.04925889      -0.53240854
O        0.81097631      11.04720561       0.53724224      -0.42828448      -0.60573194      -2.32501394
O        3.92254734       8.50973258       6.93406989      -1.71998191       1.49641806      -0.11388640
O        7.50651423       7.64963839       2.54820110       1.55606362      -2.23454933      -1.82465559
O        9.88586212      10.02527319       9.77195950      -2.13692678       0.87276896       0.03751215
O        2.62790040      10.65356493       5.66481066      -0.88739784      -0.67127128       1.40820799
O        6.75576718       5.77037508       3.70289959       0.31491848      -1.86790952       2.65302282
O        5.51641604       3.17952338       2.36465737      -1.55930923       0.19111561       0.87885882
O        5.67151397       9.00046151       1.71822904       1.80162830      -0.11005112      -0.18185365
O        1.04554906       6.82050060       3.03357483       0.48189770      -0.52190969      -0.01246323
O        5.64969484       6.03811416       1.01959909       0.40573704      -0.51730376      -0.70894679
O        2.09423863       2.93797919       2.07747980       1.48012690      -0.80904252      -2.45555849
O        8.17891330       2.71594035       2.03080588      -0.71107109      -0.13219473      -1.68525524
O        3.56330469       2.48912289       4.59642025      -0.44787359       0.03343994       0.96171270
O        7.39109067       6.46660183       9.46519093       1.86750149       0.50099882       0.28594753
O        6.24438361       0.19449118      10.51152484       1.20844639       0.02270582      -1.13415414
O        4.71432353       6.54626492       5.06490742      -2.36977044      -0.83316760      -1.91668919
O        9.31114654      10.32001078       4.33153799      -2.22064759       0.89412889       2.14827925
O        1.91740776       7.60290982       5.55777308      -2.12402173       0.34968132       0.30702708
O       10.02194853       2.18145974       9.70331283       0.66454781      -2.88374894      -2.59986784
O        1.90263060       5.95167389       0.74824177       2.45145217      -0.06428848      -1.47043386
O        6.96593233       2.92475062      10.79243496       2.72166532      -3.25190233      -5.39369141
O       10.98530857       2.85817981       0.88273027       0.61403739      -0.44371370      -0.17331887
O        6.58821298       8.78295805       4.74045167       0.33729107       1.65135576      -0.23612542
O        6.88816438       0.19838976       3.51130556       2.31143526      -0.75662924       1.32879857
O        6.45526652       8.66702666       9.65585106      -1.70502628       0.62018224       0.44537611
O        8.44138614       2.95316521       4.29658082       0.73598991       3.39617211       4.30370824
O        4.31031033       0.20422592       3.55112511      -0.74854734       2.99608599      -2.66202651
O       10.24706577       6.45380312       8.61966242       0.03082577       1.34080040       0.46722910
O        3.85430110       9.76446490       9.39681773      -0.66359737      -0.38709422      -0.93991045
O        4.30149284       1.66936930       0.62866217      -1.26121216      -1.37754562      -1.87577585
O        1.54787411       5.52736915       9.38227238      -0.93322197       0.10386793       0.39509613
O        6.16346572       6.96833241       7.13689128       0.70896425       0.41570406       1.06505310
O        5.72245002       0.08832385       6.24372594       1.07864073      -1.81185040      -1.91289374
O        0.10524985       9.48984212       5.90354635       0.28790011      -1.13635731       0.90953840
O        3.99246814       8.46225560       3.54706713      -0.16548466       0.80616815       0.86916423
O       10.18719017       4.71087724       2.75454264       1.15708388       0.59298837       0.99036710
O        8.08080050       5.32317923       1.17663159       1.58408997       3.20267478      -0.25485309
O        2.88892617       5.09457848       6.51947345      -1.91176246      -2.11028314      -1.22564028
O        8.34977650       5.52663251       6.16061601       0.48085038       1.48203258       1.32663356
O        8.12085342       8.94212350       7.40612508      -0.20187011       0.07260020      -0.40263983
O        0.05988605       4.14379656       5.75540331      -0.62723629      -0.03397199      -0.19027216
O        9.46238265       7.54941119       0.16507237       0.42969518       1.01884977       0.13710650
O        8.26958237       0.40101499       7.99880586       1.31099974      -0.76074745       0.03008698
O        0.92904020      10.38771543       8.63731950       0.58457771       3.12346052      -2.15277434
O        3.25949881      10.09734715       0.86792523      -1.98240352      -0.12472863       0.02989871
O        5.35995479       1.43919874       8.33307821       0.03347395       0.33530346      -0.98401436
O       10.61968106       5.33889374       0.36202838       1.48241084       2.05831626       1.87611366
O        1.71510486       4.32096198       3.95859971       1.06737670       2.47336469      -0.13444474
O        4.12479337       6.05931061       8.88242483      -0.89010233       0.83364859       0.92061969
O        1.81546069       2.37360048       9.67407629       0.69567228       1.73546318      -2.65780431
O        9.29211725       0.49588543       1.25505821       0.40327281      -1.07269744       0.01940531
O        3.53843403       6.11200407       2.62390318       0.25261088       1.00229627       0.87459360
O        7.99792104       9.51717463       0.58352262       0.36011617      -0.58260883      -0.09871490
O        1.32827579       9.41690033       3.32382992       0.20554854      -1.76571583      -0.64371986
O        4.18496021       7.86515485       0.08813514      -0.88828098      -0.08722775      -1.40883378
O        1.20092068       8.23960485       0.52857203      -1.78746097       2.01449079      -1.14311747
O        6.06217898       3.58267109       6.07891693      -1.84941498      -0.18308699       0.90434467
O        9.90593106       6.66047633       4.09860303      -2.17566363      -0.64976761       1.04539033
O        9.96501282       8.82500496       2.45399022      -0.83494346      -1.58211926       0.40903681
O        1.51075843       8.21119826       9.01842461       0.54645894      -2.42677427      -1.62859009
O        3.17209586       2.60766074       7.34510530      -0.80016907       0.87477787      -1.35921555
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2718.12508065 stress="0.041864040343135685 0.006806370757398085 -0.004837542970842982 0.006806370757398085 0.042004945675961775 -0.019773834662611 -0.004837542970842982 -0.019773834662611 0.04101062845817305" free_energy=-2718.12508065 pbc="T T T" config_type=quench 
Hf      10.61755255       0.56551988       8.49179259      -1.83257968      -0.17199332       0.11628863
Hf       6.12395096       6.55517483       2.97958047       0.93917115      -0.49449023       0.15317160
Hf       7.64726418       9.65379664       2.97348884      -1.14052517       0.33249032       2.64865886
Hf       7.55970996       7.49808983       0.15952500       0.67842350      -1.65195424      -0.08191326
Hf       4.18587890       5.63261945       0.29058043      -0.30930181      -2.76517105      -0.36495164
Hf       2.79560844       4.47535781       8.61449448      -1.52674960      -0.93099949       1.27764742
Hf       1.64238900       2.15440647      11.10192839       3.15300789       1.03892631      -0.14515521
Hf       1.74785156       8.91834058       6.90600152       2.84393605       1.60243925      -0.47373152
Hf      10.32231723       9.83464016       0.73448827      -0.15743514       2.02335876       0.32719421
Hf       1.14325944       4.38511216       1.86088725       1.30153162       2.00645949       2.79481264
Hf       4.99477891       9.94339262       0.51085364       1.15209383       2.30352139      -1.08334883
Hf       1.53597965       3.70897267       5.78087711      -2.23998769       0.88478088      -0.30002800
Hf       9.62412080       5.74561637       2.06778105       1.30150704       0.11727051      -3.74608176
Hf       7.84471126       7.25954874       7.78350532       0.04826857       0.57227821       2.95347045
Hf       4.09387073       1.78512019       2.52292679      -0.24949175      -1.16706720       0.62635828
Hf       6.80238823       3.60516989       1.02158087       0.58686317       1.03369677      -1.82859353
Hf       9.12264813       1.66385514       3.54832416      -0.45963796       0.58777001      -0.65942686
Hf       4.45777315       7.92683108       8.90625618       0.13681498       0.61568034      -2.71157648
Hf       0.24871734       0.41569996       5.09470166       0.17317109      -3.48167780      -2.07397754
Hf       2.93454956       6.20112277       4.39343670      -0.04078267       1.28273376       0.30721310
Hf       2.64754993       8.06830957       1.87974249      -0.60362944       0.75450860       0.66439072
Hf      11.06295555       6.64632851      10.09955964       0.96119185      -1.24858724      -1.51375671
Hf       9.25944175       4.65835506       5.07707245      -2.63059366      -0.58955702      -2.37598013
Hf       7.64871792      10.10661805       9.57196350      -0.15967230       5.48258793      -4.38947209
Hf       0.02860397       7.98354453       3.85257945       1.05815116       1.61229207       1.17475059
Hf       9.27289036       2.76812487      11.02444368       0.50823521      -1.63406497       0.75677462
Hf       7.43540194      10.87601996       6.05929217      -0.04047087      -1.30857380       1.17484039
Hf       1.98680728       9.65276765      10.00837463       2.43794593       2.81558363      -0.94532408
Hf       6.15537421       5.35431579       6.03216382      -2.97485097      -1.41850310      -0.79262975
Hf       3.96525803      10.40084537       4.70387659       2.47562972      -1.66502042      -0.24543667
Hf       5.31962508       1.93225045      10.06730100       1.87611796       2.07173778      -0.46922890
Hf       4.40919176       1.83822162       6.60116197       1.50626471       2.36967154      -0.50966812
O       11.04487350       1.36329739       6.56684381       0.27686513       2.22802105       3.76422966
O       11.09947665       1.80270685       3.75758205      -0.07880457      -0.62436030       0.80625886
O        5.54287107       3.97470320      10.51321506      -0.08943871       0.36608162       1.95931812
O        1.24417152       0.50563883      10.42078080      -1.04711715      -3.88312941      -1.01285991
O        3.68049666       9.18550097       6.65154099      -0.71717992       0.21593298      -0.63676506
O        8.20558181       6.91592508       2.53395865      -5.12256901       1.58835143      -1.42959858
O        9.75731140      10.28735506       9.74661721       1.56283116       1.02637469      -1.10363787
O        2.14735950      10.72704453       5.06549777      -0.48277126       0.57336444       0.38761023
O        7.04929929       5.01383775       4.33114557       0.03225967       1.47074777      -1.90643251
O        5.67783441       3.30281796       2.45484993      -2.00168323      -0.68235237       0.79355171
O        6.03515693       8.83456031       1.86278850       1.88595027      -1.70575522      -0.43976507
O        1.42376780       6.51696551       2.96149864       0.39010314       2.47281005       2.45604432
O        6.28512752       5.92006937       1.06898532      -1.14658448      -0.11932391      -0.29800318
O        2.11055927       1.54652301       1.73940395       2.29611756       1.57059217       1.43546906
O        8.54923535       2.43663892       1.71436633      -2.01576834       0.72098073       1.61227144
O        4.29017796       1.47819956       4.50253326      -2.97613969       1.60921646       0.85101990
O        7.33126671       6.54720394       9.60349882       1.23902653       1.11462846      -0.65711002
O        6.39826584       0.14274962      10.69145812      -1.77836811      -2.21745532      -0.13482040
O        5.08121351       6.52341791       4.58653701      -2.04939562      -1.30454845       2.38260353
O        9.42433562      11.10634546       5.05968705      -1.70491767       0.20822884      -0.48675790
O        1.92187992       7.71230140       5.34042223      -0.17211893      -3.10977318      -2.14276152
O       10.23266593       2.17508943       9.45549663       0.95839438       0.19786777      -0.05872330
O        2.71525936       4.36613274       0.80872473       0.59847938       0.37449821       1.46025126
O        7.30356211       2.25772408      10.49376035       1.94996290       2.29172085       1.15653070
O        0.21046627       3.23042388       0.65231458      -3.06828492       0.33038548      -0.29403369
O        6.89870874       9.23532994       4.90832210       1.84876518       0.30779080      -1.95433696
O        7.48382172       0.34555679       3.56685850       0.47439497       0.14001879      -0.71004849
O        5.98297852       8.59552395      10.06249627       1.01631403       0.49962361       2.87754548
O        8.58284009       2.78134055       5.13647211       0.66983651       0.55782274      -1.72454417
O        4.66296263      10.89580677       2.84218106      -0.34477423       1.17148774      -2.07186742
O        9.87596021       6.69919635       8.56501728      -1.66171695       1.20969363      -1.20781083
O        3.96670833       9.94881569       9.35827875      -0.27951650      -1.00876606       2.49898105
O        4.60469159       1.62429495       0.67677183      -0.49896115      -2.06670725       0.70236086
O        1.19097801       4.95168413       9.50222630      -0.18096912       0.93393630      -1.20466978
O        5.78350879       7.01148851       7.56192788       0.89792784      -1.13613319      -1.33965521
O        5.46435937       0.28186168       5.98310081       1.87718014      -1.98809251       0.35453346
O        0.09742669       9.17758240       5.66735181      -1.12121564      -0.17020419      -1.74782486
O        3.79031798       8.55025934       3.45521068      -1.80491214      -0.52372516      -0.60491350
O       10.28919710       4.23636088       3.16314720      -0.84587532      -0.11003101      -0.67984368
O        8.76013991       4.67787996       0.57727960      -0.87650005      -0.88006328       0.02561011
O        2.75592373       5.20889240       6.42622147      -0.69682946      -0.10771496      -1.68805800
O        7.98012301       5.88047241       6.41536289       1.49822848      -0.24328906       0.67306807
O        7.13479642       9.48696231       7.63550601       1.33987009      -3.26778030      -0.15512245
O       10.78434300       4.42979297       5.99188098       4.32203926      -0.58206109       2.02096947
O        9.55529097       7.15601598       0.10110557      -2.26182812      -0.20160840       2.36774758
O        8.34144307       0.37698148       8.09974704       0.82913612       0.11863689      -1.46185613
O        1.31763313      10.78009398       8.16208060      -0.00121043      -3.73825631      -0.47791243
O        3.10421983       9.87769019       0.79306487      -1.03289884      -1.16571196      -0.43635269
O        5.22438599       1.39500477       8.25001203      -0.90491476      -0.21603046      -0.37868268
O        0.66046507       6.05527996       0.86955058      -2.77122867      -1.52709369       0.62450465
O        1.98450183       4.22928747       3.92319868       1.26268249       0.47045844       0.48426143
O        3.90714850       5.90510527       9.27202665       1.61833216       0.46149305       0.73142947
O        3.16745486       3.16667701      10.12394869       0.27791091      -1.97435055      -3.60724841
O       10.02063030       0.57132082       1.30470546       0.31232672      -1.80734112      -1.02107076
O        3.82446976       6.06485420       2.25637464       1.77642920       1.62717849       1.45351905
O        8.37902270       9.47685747       0.07798676      -1.84094716      -3.89803619       4.71832582
O        0.90195672       9.18979819       2.04734478      -0.12637412      -2.30484245       1.32486110
O        3.22979453       7.38103915       0.02338361       1.36223809       0.78748678       0.96610879
O        0.41207028       8.50301672      10.41979857       1.53732501       1.69112655       0.40403100
O        5.65082002       3.40854176       6.44320145      -1.21662719       1.57095855      -0.17731167
O        9.87304696       6.39107958       3.93435194       2.26492636       3.26295990       2.96126073
O        9.54911471       9.20963810       2.57184818      -0.11716523      -0.91408219       1.21195391
O        2.51614228       8.02612870       8.75821323      -3.72157491       0.71775302      -1.88739162
O        2.45303343       2.84522559       7.27069412       1.60871119      -1.38973642      -0.59373046
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.62934691 stress="0.03451331829595001 -0.020779852082335414 0.005254445209540284 -0.020779852082335414 0.016728208882874247 -0.0032531714495980246 0.005254445209540284 -0.0032531714495980246 0.0435329158811303" free_energy=-2714.62934691 pbc="T T T" config_type=quench 
Hf      10.31064381       0.78061104       8.40228380      -0.18478940       2.67468478       0.26490946
Hf       5.49170499       6.85866293       3.05404441      -1.23005397       2.03660080       2.45585220
Hf       7.25674690       9.80835586       2.74093331       1.45558967      -0.87257977       2.10472776
Hf       7.24577102       7.90438427       0.30350988       2.93794656      -3.07492924      -0.57086614
Hf       3.99794109       5.30490557       0.42308393       0.75452637      -2.87342223      -0.37536225
Hf       2.50887294       4.94632681       8.24285188      -5.90954513      -5.18104378      -2.84839243
Hf       2.67902994       1.95163740      11.02297783      -3.96457982       1.08594884      -1.91348260
Hf       1.67298542       8.58258540       6.62177996       4.11082982      -4.83188347      -3.92275306
Hf       9.97869357       9.93039908       1.06779083       0.66395623       0.88967939       0.28446557
Hf       1.12672553       3.42355074       2.06800630       0.70654931      -0.37543468      -0.25826841
Hf       4.90231955      10.19884393       0.25429314       0.34581250       0.78237891      -0.40779767
Hf       0.84422284       3.23457193       5.61264003       1.25940266      -1.11665667       1.83300775
Hf       9.43289909       5.82109220       1.92506319      -2.14353487      -1.28916245      -1.64517566
Hf       8.22511649       6.91874591       8.43951444       1.38753656       1.26070500      -3.35133527
Hf       4.30909507       1.42505692       2.73487656       0.20517220       3.41603290      -0.49558081
Hf       6.75602532       3.73476103       1.29637081       1.63132331      -0.16706147       0.60106975
Hf       9.47103498       2.02694162       3.62924016      -3.66280491      -0.26505569       0.26471903
Hf       4.65255101       7.43550868       9.10392196       1.90729319      -3.60908452      -0.60274639
Hf       0.57494827       0.13664922       5.50815259       0.64475633       3.51090009       2.67601180
Hf       2.57946196       5.98500084       4.28371368      -1.83097699       1.04649758       1.91756637
Hf       2.46999052       8.13208399       1.39841818      -1.24413402      -0.03177394       0.82603551
Hf      11.07137462       7.20417029      10.09018678       1.47333239      -3.29597794       3.07517066
Hf       9.09929074       5.07015666       4.98936017       1.58757049       1.00893254       1.44619260
Hf       8.09121423      10.15661641       9.62286544      -2.05951954       2.44816543      -2.74145083
Hf      10.94075716       8.09442616       3.66567173       1.33106591       0.22828901      -1.00635574
Hf       9.49024832       2.38515061       0.35207261      -0.65558667       1.86701324      -3.20749562
Hf       7.72267381      10.62603582       6.09819114      -0.47288891       0.02211366       3.81578321
Hf       2.31688282      10.15354866       9.34618314      -1.66969883       1.25761194       1.37490865
Hf       6.07992759       5.53198661       6.13996182      -0.85602076      -2.36412765      -2.86487509
Hf       4.25180171       9.88288589       4.79741359      -0.80487092      -0.25319964       0.91591409
Hf       5.74788294       2.00575905       9.97900436       0.54770633      -0.98899629      -0.30276285
Hf       4.47071059       2.00500086       6.26232293      -0.80176631      -0.07681249       3.75458871
O        0.33371576       1.64632846       7.02877061       0.58450432       1.23546730      -1.27639098
O        0.29996662       1.71788682       4.23354993      -0.11571931       0.79926525       0.14728642
O        5.37978748       3.88875677      10.83966658       0.35856128      -0.64573231      -0.11570919
O        1.27515647       0.69926740      10.02233428       1.48963725      -1.21269983      -0.53703715
O        3.74198606       8.72572633       6.23290523      -2.62036129      -0.16752674       0.85803861
O        8.35700763       7.41974963       1.71280186      -2.48063616       2.25529492       0.14636755
O        9.78910342      10.98884771      10.20423168       0.09634273      -0.39671885       0.64268604
O        2.46146671      10.64388384       4.84034654       0.39974936      -0.27751148       1.26661518
O        7.02544750       5.69857724       4.36040566      -0.02327624       0.38096944       0.05121157
O        5.23766187       3.22356429       2.46544616      -0.92757057      -2.82923896       1.23269747
O        5.75384250       8.51747854       1.52799022       1.13899081       1.56858106       1.49550665
O        1.21834762       6.86289407       2.92007707       1.88072701      -0.04480457      -1.93652381
O        5.92711035       5.95124159       1.43249898       0.23634150      -1.85577140      -1.64757638
O        1.95688420       1.60389312       1.90990294       0.87086124       0.68926144       0.06865530
O        8.31299049       3.09547742       2.53235208      -1.37475279      -2.73850736       0.49011338
O        3.80733961       1.45469466       4.59245658       0.39068398      -0.71673119      -4.10715301
O        8.07318305       6.29427423      10.21891354      -1.72577317       1.70734277      -1.12848757
O        6.41266590       0.09125565      10.51885628      -0.93923771       0.13877423      -1.26573983
O        4.67711977       6.54567701       5.05944203       0.23528587      -1.57820231      -2.29160297
O        9.97607612      10.84716251       6.72776134      -1.94231394      -0.98184684      -1.70344433
O        1.19271743       7.26888217       5.13377879      -0.60448755       1.40631018       1.34682490
O        9.62887676       2.32960478       9.35789299       0.07583111      -0.34158270       1.17372675
O        2.97623870       3.69008056       1.22384300      -1.73057754       1.37934057      -0.60227227
O        7.50576037       2.19418448       0.21590311      -2.92620176       0.14215373      -1.39529362
O        0.16952932       3.22446088       0.33878695       1.27172344      -0.11560343       2.23319784
O        6.84252156       8.96861618       4.46519722      -0.27667221       0.76307480      -1.23204539
O        8.41320003       0.55363042       4.59604949      -0.31058315      -0.41868918      -1.34066567
O        5.82134656       8.60377563      10.08041016       1.06777578       1.88059442       0.57505216
O        8.83569016       3.24271965       5.06027186       0.10616775      -1.11334325      -0.00913191
O        5.71461109      11.02232061       2.73691221      -1.38274353       0.87342139      -0.54634532
O       10.42806580       7.58267871       8.42889999      -2.43410433      -0.26165461      -3.38549705
O        3.99911947      11.08188188       9.45226338      -1.12435806      -1.34838645       1.41884725
O        4.34906401       1.14862198       0.60098289       1.57412069       0.41285137      -0.57888024
O        1.14929997       5.65807170       9.34644394      -0.90395528       1.73832691       0.24749588
O        6.01868467       6.58144436       7.79269169       0.88558104       1.00204084       0.83711221
O        5.53427328      10.95470437       6.00260705       1.52023224       1.04670677      -0.35040179
O        0.38304701       9.60974095       4.79650611      -1.96499743      -4.25047425      -0.15281241
O        3.86907137       8.57077435       3.24774230       0.18702074      -1.24095641      -0.36125415
O       10.20433431       4.49928002       2.97596757       3.01343736      -3.39038361       3.51001266
O        8.47547261       4.45247359       0.77952629       1.13417174       1.35181904      -1.12683043
O        2.55959550       5.75771932       6.40408400       0.46379681      -0.37410297       0.03603803
O        8.33050629       5.54947786       6.92035138      -1.52212728       1.10472807      -0.65145835
O        7.82878348       9.15994497       7.79456339       0.28960938      -3.17691644       1.15133637
O       10.81805560       4.61763093       6.10590856      -0.84816158       1.45727920      -0.75394542
O        9.24074246       8.59568945      10.44776121      -0.49610920      -0.88018600       0.68521361
O        7.85413732       0.43814277       8.04386943       1.14423835      -0.11756734       0.13917924
O        1.14792532      10.17540112       7.37187278       1.20613994       1.87206803       3.39525640
O        2.99798275      10.04640056       0.97639590       1.45280915      -1.25719290      -1.18998139
O        5.24834963       2.13129788       8.15874383       0.52492993      -0.02319218       1.26540288
O       10.68229264       5.95192881       0.67015149       3.15331127       2.16158657      -3.32830984
O        1.70930303       4.12704472       3.98067720       1.08195284       1.28477253      -0.47972446
O        3.83642053       5.58114303       9.15741982       6.49702271       3.32970437       3.72895024
O        2.84590581       3.40286766       9.68329442       0.13957355      -1.98932530       0.84236867
O        9.89221987       1.00537708       1.73647504       0.23970697      -1.73354968       0.09898516
O        3.48820830       6.14558649       2.21536394       1.25585087       0.32195216       1.79423247
O        7.91781532       9.99331334       0.68269995      -0.77172008      -1.48965969       2.37667215
O        0.44802424       8.77527718       1.47114337      -1.32159835       0.98487547       2.77344495
O        3.74498983       7.20125149      11.05666633      -0.04735570       0.86330074       0.57370860
O        1.38777897       8.38068037      10.63531826       1.48626878       1.44801234      -2.23993626
O        5.44625510       3.44241764       5.74872133       1.71639017       4.43869844       0.16994640
O        9.40544606       6.98013968       3.71801853       0.89620094      -2.52235116       2.77060927
O        9.46473720       9.41878248       3.00060521      -1.58116208       2.24453117      -2.27530013
O        3.17306921       8.34104165       8.85044422      -4.70422728       3.52574056      -2.98719232
O        2.54184745       2.85738274       6.56741139       1.57563592       0.81321113       0.35792904
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2731.76645211 stress="0.06276725544140459 -0.002078614964645476 0.013311282079094986 -0.002078614964645476 0.060410205506351636 -0.005100145729201743 0.013311282079094986 -0.005100145729201743 0.05709888663480865" free_energy=-2731.76645211 pbc="T T T" config_type=quench 
Hf      10.88196530       1.12887015       8.22007584       0.60742480      -0.52122975       1.90287779
Hf       4.13562962       8.53927602       3.23737022       4.00274470       0.11386478      -1.74033570
Hf       6.79953852      10.77820339       2.83475977      -0.10987975       0.83202227       0.40962873
Hf       6.88772131       7.71421276       1.25655448      -0.69574450      -3.30547597       0.27292373
Hf       3.62038402       4.96797589       0.53238664       0.99119686      -0.74236603       0.02629536
Hf       2.65735842       4.27035716       8.39544742      -0.91767585       4.41937460       0.70208751
Hf       1.71156460       1.86894966      10.94792764      -1.46442196       2.03182169       0.48369419
Hf       3.19984057       7.18122565       5.76837608      -2.90605712      -0.46311395       2.93642307
Hf       9.61122845       9.76542457       0.94547159       0.12784949       0.32119008      -2.63571388
Hf       0.48639883       2.27319923       3.24866466       1.03191389       0.74410265       0.47056999
Hf       4.46704304      10.25054461       0.24313666       0.82448500      -0.73561558      -0.57946325
Hf       2.67794874       1.77537689       5.87619607      -2.22533728      -1.00788058       1.91709949
Hf      10.24072401       5.73983064       1.87848269      -2.00400346      -0.95073020      -0.80041143
Hf       7.78931893       7.37922365       7.38974179       3.56154332       0.46457287       3.16256535
Hf       4.48828082       2.19022703       2.80666784       0.23203846       1.83130745      -0.61826135
Hf       6.71218145       4.52606105       1.65749961       1.95685641      -1.68166327       0.57016319
Hf       8.24097528       3.60166951       4.47681310      -0.33031060      -1.15609337      -0.02433803
Hf       4.46280157       7.33487117       9.09680579       2.12284688      -2.35169740      -0.60739539
Hf       0.96762450       9.88208860       4.98695353      -1.29692449      -1.53663352       0.82003525
Hf       2.35626418       5.02550828       3.87251566      -0.39989037      -1.08426245      -1.29163989
Hf       1.58654171       8.32711920       0.46626468      -3.01891247      -0.21809647      -1.39609060
Hf      10.94630597       6.03727655       9.69178747      -0.99849504       3.23233534      -3.83249425
Hf      10.64947918       6.02606275       6.14485251       1.18944982       0.64099122       0.77967257
Hf       7.77343092      10.74001996       9.02834695       2.07049109      -0.47627391       2.73284362
Hf       8.95456567       8.15484447       4.20968593       2.72062294      -1.63563649       0.47493629
Hf       9.17999381       2.04773121       0.88665418      -3.46652263       1.29976620      -2.08950115
Hf       9.07302343       0.55484290       5.50795732       1.23852082      -0.35636474       2.22601366
Hf       2.01620255       9.47000443       8.20464123      -1.24036876      -0.16404621      -0.46346094
Hf       5.96605463       5.90843227       5.07989195       2.69960515       0.30713996      -2.59728373
Hf       4.72700706       9.89202550       6.16410106      -0.16122151       2.07436530      -1.42811688
Hf       5.70822745       2.07565619      10.47452846       0.26065230      -0.38321139       0.74303952
Hf       5.88846718       2.33459155       6.70381070       1.05057847       2.01283219      -0.02586604
O        0.82480201       1.84729258       6.88597667       2.04765630       1.04169725      -1.21887841
O        1.21219945       0.48565274       3.98419225       0.45202620       0.86002343      -0.04310632
O        5.06241647       3.34797572       0.85096336      -0.73019499      -0.41677961      -0.80168087
O        1.20638518      11.05137910       9.01559067      -0.78519795      -0.33036635      -0.58052449
O        5.10857401       7.92576077       5.34267769      -1.24452285       0.52331241       1.25528478
O        8.12847131       5.91602928       1.57527138       1.28192759       1.98505751      -1.17527396
O        9.20208541       0.64367525      10.59284371      -0.00250897      -0.71920458      -1.85960637
O        2.84881806       9.00310096       4.56653171      -0.72505762       2.37119276       2.41443998
O        6.04070529       7.27752316       3.02915342      -0.77216956       1.24491156      -0.52510076
O        7.17412191       4.93927451       3.58452081      -2.89676903       1.81186664       1.26009069
O        6.04004085       9.49018267       1.61070228      -1.71776185       0.23971032      -0.89385548
O       10.65709730       7.51183311       1.14757655       0.99534772       0.19949968       0.45996882
O        5.84759732       5.99633726       0.74871084      -1.90254221       0.13220871      -0.45517746
O        4.97130888       0.53417827       1.84737655       0.31623201       0.23709339      -0.77709926
O        8.96863984       3.56876897       2.59845326       1.02058068      -1.32647510      -1.68773842
O        4.31958589       1.76798637       4.81446987       0.20900404       0.52344484      -0.24083151
O        6.21776697       6.53564004       8.13736755      -1.25043129       2.16855678      -0.07307203
O        6.26010390       0.07566965      10.50347299      -0.92831880       0.85062270      -1.29855474
O        4.17015384       5.42105022       5.45016835      -1.84092917      -0.73716482      -1.08301462
O       10.74451168      10.60831720       6.34970688      -0.42821882       0.85796958      -1.00801058
O        3.20243148       6.94053173       3.65980092      -1.04262059      -2.66117784      -0.24240148
O        0.28984379       2.47065330       9.55360754       0.88524334      -1.04894863       0.08402223
O        2.64087239       2.40376882       1.76881654      -1.76772188      -1.56521204      -0.02197692
O        7.29640139       2.87160809       0.11241967       1.95045068       0.24388115       1.41567661
O       11.02681411       2.19405130       1.05093859       3.56372201      -0.61146064       2.52697976
O        5.20436614      10.26692879       4.09327626       0.81532602      -0.70944991       0.63707282
O        7.66858482       1.95707536       5.65778102      -0.65504920       0.01339752       0.32053813
O        5.29012874       8.54505652      10.39647461       0.37354051       0.57506125       1.16293463
O        9.59634400       4.52806216       5.47925438       0.78970429       1.15836558       1.62568510
O        6.45366194       2.54846823       3.33603172      -1.22812858      -0.82164010      -1.71232131
O        9.45727881       6.50738095       8.48833719      -1.35810001      -0.02668104      -2.31923577
O        2.93637506      10.86099488       6.70106228       0.14152024      -0.47593507      -0.82791312
O        3.41196373       1.05944085      10.50463926       2.64972357      -1.75120547       0.33732610
O        0.85308476       5.38709770       8.16351268       0.61567921      -2.74117531      -1.32887877
O        7.61588070       7.19687651       5.49258358      -1.53245579      -0.69419911      -1.08501676
O        5.71971583       0.43355531       6.76144139      -0.39101751      -2.29966150       0.50538854
O       10.83848175       8.82923199       3.92416969      -0.06398668       1.70620088       0.08485116
O        3.29460627       9.05075711       1.47974838       0.52244966       1.42985673       0.19636491
O        0.57892850       4.55466758       2.89501758       1.63991940      -0.43652769      -0.24046482
O       10.18463380       1.93595543       4.65839660      -1.01389128      -0.33229528      -1.59049679
O        3.12497609       6.07400058       7.67782739       1.23566590       1.10772153      -0.25540441
O        9.83296250       7.80517262       6.10581070      -0.46675667      -1.20246608      -0.41818055
O        7.72765703       9.36759163       7.61709640      -1.14274975      -0.34629871       0.63256846
O        1.50636846       5.95513573       5.41803089      -1.08743086      -0.35350004      -0.40774195
O        8.52321506       9.22630352      10.44778831      -0.31173670       0.83090304       0.71415811
O        8.85066870       0.83914965       7.77277869       0.03371390      -0.92922238      -0.22574665
O        1.39041542       8.28443073       6.58732017       1.52466766       1.82320203       0.95133445
O        2.75055542       8.99899523      10.01503928       1.24702972      -0.11523936       0.10672624
O        6.28930889       2.44946951       8.68798853      -1.03553321      -0.24251786      -1.77943338
O       10.06796666       5.04487435      10.89362739      -0.81211219      -2.47188688       4.77993176
O        1.81752877       3.03792459       4.67223774       0.20112073       1.48399355      -1.78094243
O        4.22565524       5.50157113       9.75290632      -1.30550115      -1.77566119       0.99642019
O        2.31178308       3.79322378      10.42639314       1.20357657       0.15021839      -0.24613737
O        8.69981024       0.47067076       1.84472833      -1.23019955      -2.14705756       2.20785530
O        3.86066296       4.47786508       2.56371668      -0.13120331       0.23957819       1.63763129
O        8.29969439       8.86619427       2.31605720       0.62925761      -0.31501718      -0.48301432
O        0.44829315       9.97483075       0.71444421      -0.03904237       0.34734843       0.71576391
O        2.61155565       6.54841576       0.88818534      -1.29207457       0.20484263      -0.39678965
O        0.38017175       7.91305536       9.86759723       2.76734164       0.64710671       0.42386733
O        6.61347074       4.36124615       6.05670504       0.02013894      -1.65345871       0.09536318
O        9.91733357       6.35913028       3.68348932      -1.34064400       2.30872691       1.49773819
O        8.18326017      10.36558229       4.27611201      -0.00948875       0.00025876       1.39856899
O        4.03093803       8.70853698       7.70533306      -0.51418011       0.76381428      -1.55829140
O        3.60903815       2.92800353       7.26221962       0.41062705      -0.37905442      -0.30313528
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2729.46305239 stress="0.0589728915485121 0.0007046265532424875 0.005057939084115239 0.0007046265532424875 0.07710055796365295 -0.0002494430169630397 0.005057939084115239 -0.0002494430169630397 0.055284791763951825" free_energy=-2729.46305239 pbc="T T T" config_type=quench 
Hf      10.90936267       1.32910429       8.43271994       1.23896843       1.41550245       1.09675342
Hf       3.85447770       8.70397106       3.01319543       2.23686932      -1.65051986      -0.56953608
Hf       6.74434634      10.49501038       2.95741490       1.06666444      -0.17657784       1.30402138
Hf       7.11250023       8.04648222       0.80092135      -0.28521963      -2.65421440      -0.20043326
Hf       3.05599976       4.57216916       0.24148554       3.09672379      -1.01238914       2.30875097
Hf       2.71565178       4.01191729       8.39526559      -0.72991004      -4.08623315       2.14754028
Hf       1.41850278       1.24615563       0.48666818       2.90671480      -3.31598553      -5.03177812
Hf       2.89507878       6.68729279       6.54654127       0.40604538       4.05726266      -1.60933631
Hf       9.62110926      10.38666023       0.26960535       0.82624108      -0.62103411      -0.90431175
Hf       0.51862403       2.39747448       3.35842677       1.83650604      -1.71482930       0.75930386
Hf       4.87388008      10.16449699      10.88848356      -4.19590602       0.09889767      -0.83289592
Hf       2.58134733       2.01865617       6.03451703       0.97506568      -2.73461764      -0.77017812
Hf      10.13920258       5.56156081       1.73364587      -2.74338989       3.81432122       1.10553351
Hf       8.36813968       7.79553618       7.66582130      -1.53316315      -0.08669311      -1.50744714
Hf       4.34216632       2.07604617       2.60152412       0.56275406      -0.54778775      -0.65554361
Hf       6.99003314       4.61832980       1.42377935      -2.28319129       0.71906269      -1.55637229
Hf       8.37208736       3.61149166       4.35985395      -0.41466251       0.00642288       0.76769818
Hf       4.90493545       6.71406737       9.33502843       2.36718076       2.02939384       3.19683840
Hf       0.96983754      10.04163582       5.42381440       1.64469335      -1.67801794      -0.75470823
Hf       2.18784305       4.98944714       3.66855810       1.00452008       5.16846785      -0.68699089
Hf       1.66702408       7.93308388       0.73182916       2.38900311       0.45902444      -1.02549953
Hf       0.08707416       5.95396557       9.88274671      -2.14281335       2.69165025      -2.35892988
Hf      10.88294830       5.86844689       6.41751750      -3.01063120       2.75943978      -0.09176485
Hf       7.43989188       0.28886734       8.49080870       0.64635792       1.89386668      -0.98525832
Hf       8.85231570       8.16363608       4.38479537      -1.33207433       2.43783819      -0.29738886
Hf       9.45437434       2.71547917       0.35584967      -0.58589023       0.87492871      -3.27483266
Hf       9.30771280       0.49321666       5.58749934      -0.85270458      -1.10366189      -0.47372585
Hf       1.91288472       9.37543334       8.73086228      -0.48081400       2.46635000       1.11600280
Hf       5.85287277       6.06997049       4.68779986       0.56046926       0.64952437       0.88804267
Hf       4.53472603      10.13140430       6.26325173       1.92068045      -0.96397894      -3.05982296
Hf       5.57000665       2.28497562      10.66261612      -1.16047773       0.01202050      -0.81967399
Hf       6.05096907       2.53382380       6.54821371      -2.76186396      -1.11797478      -0.85210959
O        1.08094676       2.83784151       7.57455488       2.12947858      -0.64937503      -0.21922543
O        1.54319112       0.96549299       4.41819796      -1.59748358       0.37705933       1.42380381
O        4.57865898       4.15182986      10.00047450      -2.29250872       0.50151835      -1.15570837
O        1.07826588       0.20831099       9.31681064      -2.37333507      -0.03151693      -0.45771794
O        4.38455690       8.15745915       6.35328324      -1.64224618      -2.28522265       0.48550236
O        8.10906092       6.17493543       1.30968402       1.90860184       0.76804760       0.66123302
O        8.97153187       0.54665331      10.00054270       1.30561345       1.71305443       0.06175232
O        2.80746635       9.51587329       4.34958339      -3.55685391       0.37244107       2.30723878
O        5.21664714       7.18621231       3.22418230      -0.08672062      -0.88935249       0.48279319
O        6.75314239       4.56938365       3.53467395      -0.13913951       1.27305075      -1.17514896
O        5.60442312       9.41097854       1.53705607       1.14946976       1.00390609       1.53165708
O       11.04677931       6.97138006       0.59715983      -1.01359459      -2.16804060       0.88817714
O        6.10580493       6.02652104       0.14508206      -1.10840260       0.14098672       0.04926948
O        4.68650707       1.00239041       0.90356152       0.58526251      -1.14417946      -2.28025588
O        8.82221156       3.81304303       2.14717467       1.53646598      -0.55416795      -0.10351435
O        4.25724088       1.86640506       4.87517709      -0.55156665       0.70495189       0.11343958
O        6.79410078       6.87861047       8.48697232      -0.96084835       0.74222892      -0.52068913
O        6.30406639       0.00386615      10.00667120      -0.60674029       1.50883437       0.94127526
O        3.82534313       5.68153373       4.85713458      -0.64915064       0.05331197       1.76359626
O        0.19734211       0.19043298       6.69208063      -0.81287506       0.30658209      -0.82345447
O        2.16148088       6.80038090       2.56398281       0.22848150       1.00651741      -1.50431401
O       10.91908719       2.55239369      10.18908098      -1.01716528      -1.30921771      -0.75251014
O        2.47805538       1.37438834       2.06728888      -1.15949799      -0.17840213       0.94246298
O        7.35221570       2.98681594       0.05458571       1.58610915      -0.01164957       0.23320227
O       10.97759115       1.87685712       1.39978805      -1.96523148       0.96548104       3.55007456
O        5.17294611       9.72338955       4.19223688       1.63880674       2.14669635      -0.27063755
O        7.67378641       2.20336873       5.43457591       0.99151493      -2.04407570      -0.42292012
O        5.73358596       8.40053350      10.37257873      -0.96303718      -0.01342624      -0.45312143
O        9.49488143       4.64237564       5.54674111       1.39157803       0.63701370       0.10736073
O        6.16836552       1.38671221       2.77484006       0.72568402      -1.66330093       1.50365976
O        9.67536952       6.48899211       8.32774966       1.67679009      -0.53806447      -0.40257851
O        3.10528880      11.06166932       7.04359731      -2.41372022       0.81656560      -1.48764493
O        3.25454391      10.75378779       9.80102132       2.29030436      -1.75587163       1.76256725
O        1.09978378       5.48843964       7.95404008       0.91499151       0.10360153      -0.70751974
O        7.27842308       7.39494749       5.64393977       0.43535823      -0.90921662      -0.61905331
O        6.00977099       0.15244571       6.96138196      -0.33748868      -0.46560935      -0.34790931
O       10.38538055       9.66113118       4.55075155       1.86908795       1.90991041       0.19533416
O        3.15440524       9.11407734       1.19599821      -0.30802277       0.58541268       0.27821502
O        0.41821645       4.54931592       2.74486255      -1.22868825      -1.77241465       0.67704518
O        9.87710438       1.95642791       4.18278860       0.78828651       0.53749369      -0.11118547
O        3.78966897       5.46425452       7.80852538       0.65573685       1.98869664      -0.31661947
O        9.90771846       7.83349613       6.02369166      -0.19443013      -3.61060610       2.64206051
O        8.35777527       9.97757406       7.61510274       0.60262467      -3.69018768      -0.05263173
O        1.26343629       6.37326155       5.18918456       0.30300821      -1.36692748       1.70712334
O        8.52158894       8.96141237      10.82046057      -0.74743401      -2.36961904      -0.23218111
O        9.17895472       1.30944343       7.38118677      -1.04361802       0.07369691       0.34855447
O        1.21327943       8.49779414       7.05804736       1.67747858       0.81173554      -2.46565334
O        3.15436714       6.72391496      10.81098652      -0.62883763      -2.29176576       1.00828390
O        6.49164133       2.22015678       8.34653714       1.04875683       0.00748875       2.84665803
O        9.76246479       4.85665707      10.72711462       0.33470902      -1.52790668       2.55941569
O        1.81092376       3.48642823       4.83155237      -1.11714063      -1.30564783       0.57725264
O        1.35210658       4.65723821      10.56870780       0.11567907       0.44712425      -1.28373194
O        2.65060246       2.52454291      10.69954097       0.46739620       1.57353625      -0.41789689
O        8.44673746      10.75969259       1.64144598      -1.25206991       1.62489229       2.06556221
O        5.17931409       3.35265127       1.18983906      -0.60434213       1.83795303       1.40861217
O        7.63875137       8.51642256       2.71622348      -0.16673680       0.68758995       0.00004592
O        0.51823239      10.20409550       0.54695776       0.10922816       0.12975721       1.00256744
O        2.77239188       3.83086373       2.21738115       1.76535578       0.56601517      -0.51025207
O        0.76487731       8.05067726       9.68967684       0.97042284      -0.69860396       1.38778643
O        6.33446754       4.29300990       5.98383023      -0.18634768       2.29512461      -0.59457097
O        9.68552001       6.91837948       3.26304329       1.62196416      -2.71672373      -1.41143198
O        8.04840791      10.31952850       4.74742555      -1.00236762       1.01820803      -1.02031689
O        3.40159576       8.27058425       8.90143136       2.77027192      -2.75191208      -1.26513556
O        4.02610065       2.73368141       7.42764787      -3.03962131       1.38706108      -0.49999920
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2729.64031083 stress="0.07377110886874827 0.009893246533634603 0.0018420440990621653 0.009893246533634603 0.08574292761269083 -0.002740843832690135 0.0018420440990621653 -0.002740843832690135 0.0667397399898447" free_energy=-2729.64031083 pbc="T T T" config_type=quench 
Hf      10.88131018       1.11132214       8.48335842      -2.64515335      -0.68793288       2.23055359
Hf       3.81359396       8.62073228       3.06973271       1.83956509      -0.15588323       3.15466104
Hf       7.03081659      10.52175808       3.15346977       0.15435361       0.12318028      -2.75325387
Hf       7.05238992       7.97212735       0.81455234       0.06839695       3.11210376      -0.37792999
Hf       3.26088068       4.39481524       0.50981565       0.99619184       3.30343703       1.05976189
Hf       2.69045633       3.92887023       8.61599865       0.81211510       0.82301523       1.79784217
Hf       1.77190950       0.94456412       0.09990098      -1.03744723       4.09785191       1.27597736
Hf       2.86999929       6.95213240       6.33778088       0.79797629      -0.01170197      -0.65852653
Hf       9.78285351      10.49251899       0.46916394      -2.58372182      -0.91813694      -0.72127480
Hf       0.70279711       2.28419632       3.35949297       0.43661676       0.40621735      -1.68687428
Hf       4.47486398      10.13261889      10.98198801       3.77925940      -2.11431829      -0.37099486
Hf       2.53984756       1.77497225       5.95180707       1.43957555      -0.68827601       0.12176425
Hf       9.98329225       5.74195837       2.09917320       2.31314087       0.06669214      -4.65185398
Hf       8.16413669       7.47667167       7.85368370       1.16619313       0.56344350       0.45622069
Hf       4.52926964       1.76467215       2.68864327       0.00856385       1.44714941      -0.59738598
Hf       6.92014256       4.81371646       1.18454339       1.09495104      -3.23958792      -0.73245868
Hf       8.40240820       3.62594260       4.45454067      -2.96205484      -1.83533338       0.87909402
Hf       5.03915138       6.76487169       9.45137190       0.29860321      -0.47217804       0.34853924
Hf       0.87456701      10.01336385       5.58739127       0.66983856      -0.81387375      -1.64026326
Hf       2.10474611       5.66542379       3.60558353       1.75355994      -1.86964586      -1.78525819
Hf       1.72980061       8.33246319       0.60803308      -2.20235401      -3.33589678       0.55974889
Hf       0.15877359       5.94271789       9.77624917      -0.19179621      -0.37758903       3.97602198
Hf      10.64662025       5.87631514       6.47357672      -0.38536044      -3.78592356       1.71525898
Hf       7.36663475       0.22500418       8.53565878       0.68033696      -2.06733320      -0.59726805
Hf       9.06068078       8.29893076       4.31211617      -2.08633629      -0.19968525       0.66536875
Hf       9.49716567       2.61240270       0.19383828       0.80217994       2.21053358      -0.43289397
Hf       9.25052974       0.65625492       5.50597865      -0.99340267      -0.25918279      -0.04935597
Hf       1.92791457       9.34116004       8.69167907      -2.58901248       1.35811392       1.12618331
Hf       6.00270447       6.10434764       4.47630372      -0.52347781       1.08776775       1.50891260
Hf       4.40394962       9.87374606       5.98136306       1.56833762       1.64831524       1.22212895
Hf       5.55039933       2.41376314      10.25892669       0.48041553       0.97949818       0.31515733
Hf       5.69143863       2.74139738       6.54639354       1.99278797      -2.25328275      -5.16596269
O        1.54453223       1.85425358       7.90367695       0.99554021       1.71006911      -1.85653850
O        1.22423176       0.75059710       4.61872611       0.25378820      -0.21863810       0.31156305
O        4.55603801       4.51387124       9.58673733      -1.68430672      -0.32647800       0.69554913
O       11.04559259      10.44668512       9.55512592       0.95978543       2.79883029      -0.60350375
O        4.52547869       7.93476609       6.17113626       0.75585091       1.25635608       0.69694011
O        8.22699030       6.31774481       1.10959872       1.95193861      -0.23682872       1.19326465
O        8.79133380       0.98402778      10.01519912       1.64009100       0.34644433       0.98778278
O        2.62835869       9.02019779       4.72814490      -0.05128547       0.55089153       1.03386790
O        5.26023087       7.33492516       3.07690098       1.36420772      -0.59943144      -0.25161023
O        7.03047859       5.05319867       3.22850486       0.64960214      -0.50731941      -1.03223542
O        5.81660070       9.76287332       1.42097618       1.01062319      -1.69020861       1.11571495
O        0.30548932       6.92611622       0.68423222      -1.93154860      -2.67717973       1.18072979
O        6.10921378       6.15757247       0.06199801      -1.31655989       0.52350051      -0.77036097
O        4.37265977       0.57773656       0.88648802      -1.21745528       2.93271121       0.97808450
O        8.93632778       3.88997937       1.98904698      -0.40202147       0.18066413       1.25236902
O        4.54477855       1.77262804       4.81398281      -1.83135591      -0.19865418       0.26264255
O        6.63717824       6.33235525       8.13434634      -1.59028332       1.56676932       1.51781945
O        5.96464188       0.35574049       9.92809386      -0.97169805       1.08934468       0.60782332
O        3.87650132       5.94563259       4.77271464      -2.31037049       0.12137173       1.57273030
O       10.84898179       0.06076764       6.78129374       1.37870365      -1.17584964      -1.76965598
O        2.33210838       7.41777407       2.69020475      -1.53030369      -2.02025683      -0.01417447
O        0.34851669       2.38302921      10.10034793      -0.13339836      -3.71382976       0.48418504
O        2.30426571       1.72606208       1.92867432      -0.99560964      -0.19552381       0.07084781
O        7.35929499       3.29109433      10.84096970      -0.34098465       0.01403013       1.30168987
O       10.70618285       1.50601158       1.44615696       0.89734652      -0.14413159      -0.77453947
O        4.99953310      10.22860140       4.17334277       0.33911841      -0.59915071      -1.18272944
O        7.67227325       1.87690210       5.46814555      -0.27398074       1.03495733      -1.52387618
O        5.89289181       8.52042566      10.20182271      -1.19741067      -1.30523436       0.81130400
O        9.14378639       4.45423056       6.00340101       2.31404129       1.67835783      -1.13007344
O        6.35775674       1.43613010       2.70980918      -0.12314535      -1.29615025       0.49929910
O        9.62550156       6.25936381       8.82553645      -1.64553455       1.52449799      -1.95342043
O        2.79441139      10.78732989       6.73973600      -0.54329137       0.63474982      -0.58340210
O        2.39843161      10.35930340      10.39894067       0.88581860       1.68673474       1.77172483
O        0.80581293       5.26700227       7.96258055       1.22598387      -0.80955393      -0.38615908
O        7.52944743       7.16304540       5.31617557      -0.42934842      -0.18482689       0.01611493
O        5.84201430      11.09866692       7.21176964      -0.03739485      -0.42127387      -1.04710121
O       10.34448103       9.77279433       4.41743022       2.71857097       1.13835150       1.67211907
O        3.19246760       9.36701938       1.51505910       0.14445924       2.14911527      -3.63214655
O        0.52967344       4.44713649       2.91190059      -0.92660218       0.51752679       0.09433619
O        9.90859594       2.20125355       4.22476965       0.73339852      -0.37854866       0.52940436
O        3.52111705       5.93356574       7.82357834      -0.82138926      -0.59242830       0.77942878
O        9.83645056       7.50290710       6.53809544      -1.76535856       2.25565372      -1.21998066
O        8.11960894       9.34789556       8.55723778      -1.08774311       0.54268520      -1.97490661
O        1.10705690       6.21510420       5.35836155       1.29688712      -0.10771491      -0.24231757
O        8.45604768       9.03965405       0.01961665       1.08440676       0.18588753       0.84787681
O        9.03731472       1.37660793       7.37281968      -0.34858396      -0.95913039       1.73928371
O        1.15655510       8.66654849       7.09729643       0.42307075      -1.75400681      -2.73857917
O        3.22372568       6.51669727       0.27507718       1.02035592      -0.47100392      -0.87920683
O        6.13930448       2.66109184       8.31477767       1.39823349      -0.94153546       3.43756486
O       10.23144345       4.39966017      10.88070372      -0.68109642       0.97161775       0.36760114
O        2.11023205       3.09984185       4.60722441      -1.62067084       0.44190453       0.38190006
O        1.63937490       4.61458328      10.49650643       1.51746582      -0.53948867      -2.55679278
O        3.34997727       2.58079407      10.44825893      -1.72347046      -1.48904328      -1.69295502
O        8.53944274      11.04797279       1.93613659      -0.30881286      -0.36566750       0.69470235
O        5.05735661       3.38552736       0.97282098       0.92716363      -0.04575214       1.10338801
O        7.91461340       8.49309760       2.72892544      -0.93478166       0.94186522       0.48380432
O        0.27555413       9.64488940       1.11968634       1.14617257       0.49561673      -0.11680582
O        3.41983976       4.45425777       2.65435531      -1.40230563       0.33262862      -1.81434907
O        1.14844659       7.91525318       9.78223461       0.49480198      -0.46274934      -0.75918891
O        6.45047501       4.11591612       5.35126071      -0.39996914       1.15310435       0.64950684
O       10.35596762       7.22447205       3.29745398      -0.72761952      -2.11985628       0.54913252
O        8.01655824      10.07441373       4.93643446      -0.61102089       1.94988039      -0.54844693
O        3.66155278       8.80365145       8.99604022       2.58225163      -1.83133176      -0.18289111
O        3.85993954       2.89236824       7.08864733      -3.14580822       1.51110124       1.35421166
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2727.72713545 stress="0.05904755883453221 -0.0030798918083925647 -0.004189640581977965 -0.0030798918083925647 0.06428281152834059 0.007016266005920739 -0.004189640581977965 0.007016266005920739 0.06307871995381947" free_energy=-2727.72713545 pbc="T T T" config_type=quench 
Hf      10.47769873       0.88521400       8.21892711       0.93644026      -1.68164598      -3.10346152
Hf       4.85497252       8.64184343       3.14800971       0.62385333       0.36974620      -1.49935546
Hf       7.13933301       0.18231870       2.93907860      -2.74764397      -0.97007189       1.28128258
Hf       7.25935592       7.57829240       1.15444047       1.13484189       1.05963554      -0.96891452
Hf       4.16344731       5.34635002       0.46133811       2.38373552       1.09479636       0.25837764
Hf       2.39207029       4.92559198       8.92214097       2.09725636      -1.29573979      -1.57750015
Hf       1.91070278       1.41665507      10.75219644       2.05211602       2.10910719      -1.51843099
Hf       2.71611407       7.64991941       6.22238842       1.89394453      -0.69996784      -0.25873364
Hf      10.10600681       9.73852292       0.55742759       0.82241240      -2.66127349       1.92931155
Hf       0.65178842       2.62488119       2.58131467       1.39898217      -0.44222135      -1.29659870
Hf       4.65469462      10.07162066       0.19815206       0.42178297       0.56297803       0.37813564
Hf       2.35779966       2.60568373       5.84807616      -0.16167374       1.70059641       1.54025150
Hf      10.07525767       5.50726067       1.98130368       0.30302352       0.91673131      -1.54099827
Hf       7.69280693       6.56794532       7.55103731      -1.13341724       0.12125711       1.25857545
Hf       4.27995961       2.32646205       2.89185231       1.15039437       1.75450136       0.33125818
Hf       7.23957243       3.87376258       1.84924781      -1.93612006      -0.21823869       4.19351270
Hf       8.53121338       3.33311303       5.33583232      -6.11775366      -1.80839781      -1.29774063
Hf       4.72428375       7.30444259       8.75589567       0.13186291      -0.53335756      -2.38641246
Hf       0.67394355      10.78335500       4.88574166      -0.05666131       1.22224123       1.80573793
Hf       2.07190777       5.61581541       3.79480847       1.65238620      -1.03495437      -0.27335843
Hf       1.77451141       7.82200953       0.75377992      -0.77821991       0.98638436       1.62727798
Hf      10.27577804       6.52525485       9.56538481      -1.27209492      -0.87780385      -1.12994387
Hf      10.93256790       5.52511346       6.18272393      -0.27539104       1.52893142       0.82682770
Hf       7.37768539       9.73870142       9.39277686       2.24220117       0.47185861      -1.40882772
Hf       9.64556351       8.29966662       3.83262125      -2.85121563      -0.19909643       2.83431579
Hf       9.47692256       1.82303993       0.01463310       1.80267616       2.95184543      -1.31490251
Hf       8.29812903      11.09561217       5.89174153      -1.38876517      -2.53599086       1.17744258
Hf       2.70185074      10.32419760       8.34684237      -0.90496263       0.68193160      -1.65554347
Hf       5.50437730       5.57647292       4.81605767       1.54990298      -0.63304979      -0.30667508
Hf       4.40827162      10.39234710       5.81426782       0.97772440      -0.26527438      -0.11271307
Hf       5.78997207       1.96819730      10.48790809      -2.09419184      -0.96345580       0.48579076
Hf       5.29401000       2.04194814       7.04319811       0.47101234       0.10090429      -3.31150245
O        0.62707437       1.66407874       6.71975491       0.75823202      -0.61800242       1.11223586
O        0.49255454       1.61076926       4.17581705       0.27675546      -0.70694114      -0.86785474
O        5.10632343       3.49592438       0.97667380       0.33390883      -0.42870310      -3.31895325
O        1.08711891       0.12163836       9.24732103      -0.00468802       0.88304407       0.15008539
O        3.74770281       8.37082623       4.63158025      -1.08512813       0.66271216       2.35464838
O        8.00081696       5.72848966       1.52682494      -0.01235189      -1.92318906       0.00288615
O        9.60528622       0.00817160      10.38326159      -0.46140413      -0.39633493      -0.28108743
O        2.70641865      10.94353078       4.96496023      -1.03659456       0.78469874      -0.83341696
O        5.94795203       7.13068113       3.64584715       0.44184277      -0.95549513      -0.26140157
O        5.17000443       4.36699278       3.03572855       1.62367853       0.31934713       2.36872939
O        6.20895659       9.29679124       1.65364412      -0.40520486       0.11304507       0.11191998
O        0.57708100       6.98200861       2.12353281       0.38933985      -0.50379225      -0.74825796
O        5.62547662       6.83551158       0.53566432      -2.82711121      -2.53941589       0.02533427
O        5.05307516       0.60135343       1.57375611      -0.42526797      -0.85818446      -0.03786780
O        8.01014717       4.40891674       3.80396363      -0.01565288      -1.42260751      -3.83795219
O        4.27423919       1.89934425       5.04227600      -0.30211238       0.58557295      -0.43190739
O        5.56025447       6.79493650       7.05125441       0.99748827      -0.57830974       1.13752900
O        6.12137171      11.03957239      10.29489331       1.05673703       2.36624866       0.00703366
O        3.56342043       5.62661113       5.22806987       1.41702283       2.21705204      -1.11312725
O       10.23712188      10.55250034       6.20211388       1.88791637       0.78673164      -0.14617138
O        1.26273974       7.10683257       5.08169524      -1.26183501      -1.89943313      -0.19253220
O        9.96741668       2.36013677       9.24029006      -0.55615897       0.59571004       2.58029247
O        2.48400661       1.90607378       1.74065108       0.11761052       1.02142494       0.13610040
O        7.61509341       2.46448892       0.31919307      -0.79604873       0.07153039      -0.07079988
O        0.27465854       1.52453682       0.71391172      -1.88803352       0.21217351       1.05161167
O        5.68025893      10.12069022       4.21891395      -0.44712021       0.78030503      -1.41285267
O        8.65587862       1.27776815       4.54636691      -0.37487727       0.86927286      -1.83537966
O        5.85096119       8.66909441       9.70881332      -2.22711643      -0.34302867       1.75173804
O        9.81742271       4.01552364       6.41099102       3.07427947       1.07698202       1.55595194
O        6.46066960       2.05213418       2.85883748       1.16133320       0.79661360       0.03719018
O        7.81908162       6.23802407       9.53501199       1.42497987       0.31212212      -2.28100748
O        3.60891897       0.75407982       7.55381416       1.30725769      -0.85183334      -1.59658269
O        3.87709879       1.07472062      10.28227909      -0.69207403      -0.88130786       1.32337507
O        0.69760407       5.70990356       8.41225646      -2.44792439       0.01877964      -0.52690591
O        7.17846379       5.01460494       6.03262022      -0.89180897       1.26253670       0.23596161
O        6.15375930       0.29439026       6.31548501      -1.94377417      -1.29958221       0.84432202
O       10.93968274       9.60515371       3.59854711       2.96693898       2.01152557       0.42750340
O        3.52791688       8.86072222       1.52388870      -0.09414201      -0.48788596      -0.51431715
O        0.48574671       4.55983418       3.08789685      -1.15015046       0.01669565      -0.13536795
O        9.89437504       3.36958304       1.56366571      -0.79108792      -0.48752433       1.01576981
O        2.95070159       6.59237692       7.84559285       0.70037678       1.47331485       0.20845560
O        9.67249149       6.58142825       7.48852592       0.72857988      -0.14868709      -0.20468230
O        7.67807242       8.57572958       7.94164367       0.53546717      -1.29443731      -1.49397565
O        1.53419514       4.40757585       5.80549831      -3.21020103       1.06254831      -0.07109113
O        8.15512149       8.82884401      10.97190372       1.38069677       0.01175546      -0.11664743
O        8.48626278       0.19808419       7.82171163       1.25450553       0.43185770       2.90798916
O        1.97434302       9.39170078       6.69652281      -1.21777816       0.61997245       1.24806563
O        3.27830251       9.34899664       9.83196862       0.90059936      -1.10668594       3.00029020
O        5.96471230       2.56881197       8.66742508       0.50133913       0.05651798       4.87479805
O       10.28099396       5.30321303      11.03919307       0.36771709       1.25692037       1.59682279
O        2.76982507       3.65396432       3.87967382      -0.73779089      -2.48661508      -1.44651721
O        4.45441205       5.32569338       9.52710197      -0.67868733       0.60829350       1.49734764
O        1.99717159       3.14948266       9.70235493      -0.56441716      -1.66958977       2.63679672
O        8.62100341      10.52084417       2.13313548       2.16385011       0.99304353      -2.53333548
O        3.06744792       5.96124580       1.94008860      -0.84661983       0.75296024       1.41153507
O        9.24740978       7.83442115       2.05239798      -0.76271374      -0.38561002      -2.09437330
O        0.96649977       9.81115037       1.04361427      -1.51093218      -1.34158088      -1.35151640
O        2.30202702       6.30927632      10.58304766       0.69501725      -0.04206028       0.67532425
O       10.87475060       8.21175618      10.40478860       0.19245247      -0.34457788       0.71486886
O        7.19750186       2.41559452       6.43960721       0.13098479       0.84632948      -0.65530950
O        9.57399982       6.49958789       4.58793699       2.51505600      -1.01950784       0.74754275
O        8.21245151       9.40506996       4.77135387       0.32824333       0.40898514      -0.87883674
O        4.42764724       8.96957131       7.46549275      -2.00279395       1.82980501      -1.52900595
O        3.41275346       3.61635481       7.45341057      -0.28904332      -1.90841190      -1.89750583
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2727.6361832 stress="0.05274838967991013 0.006306725013222712 0.005147512379678834 0.006306725013222712 0.05009648617886011 -0.0038219249366792407 0.005147512379678834 -0.0038219249366792407 0.04843275097301932" free_energy=-2727.6361832 pbc="T T T" config_type=quench 
Hf      10.61478170       0.85098558       8.36664185       0.86171536       1.23585755      -0.70804192
Hf       5.08673866       8.81304630       2.94689331      -0.40672556      -1.09657460       0.07376853
Hf       7.57757153       0.22108749       3.34563095       1.47219072      -0.12581505      -4.18981903
Hf       6.94557570       7.32852808       0.58637611       1.35103406      -1.66837025       0.38049791
Hf       3.97391047       5.11734363       0.29808480      -2.54624223       0.56550691      -1.12202419
Hf       2.44326248       4.83874263       8.53506831      -0.80443109       1.45045166      -0.11766041
Hf       2.59501519       1.62039637      10.85539609      -1.42239303      -2.26230865       1.35711162
Hf       2.81787942       7.68111584       5.79783565       0.49003880       0.30573953       3.14072433
Hf      10.23899448       9.38454962       0.66793734       1.66400338       0.84366038      -1.48474097
Hf       0.62489754       2.46779504       2.46396043       4.36845542      -1.68000262       0.82198954
Hf       4.89436111       9.78641999      11.04223016      -2.58029106       1.20482979      -1.34059456
Hf       2.15738692       2.78219160       5.69992734      -2.56087580      -1.14093886       4.35698280
Hf       9.89633650       5.54720395       2.27017702      -1.52514510       1.21214682      -0.08598378
Hf       7.69509927       6.86655129       7.35098067      -1.40343499      -3.18063576       2.04692887
Hf       4.44768575       2.65439308       2.93060766      -0.94791683       0.07770162      -0.26835733
Hf       7.22305319       3.78734630       1.66212972      -0.13233149       1.03242051       1.72464660
Hf       7.76711837       3.51022103       5.19900571       1.81171791       0.92845341       2.37897978
Hf       4.30177763       7.45716798       8.73452150       0.28967245       0.57126379      -0.41698995
Hf       0.54933741      10.93018015       5.55220217       1.60293187      -1.61186227      -1.36958234
Hf       2.04588694       5.62121594       3.53148013      -0.20249827       1.10111626      -1.69446136
Hf       1.85334200       8.03915156       0.59609030       0.83825605      -1.88740510      -2.32431680
Hf      10.00591845       6.34439155       9.67899031       2.35087103       0.44341205      -0.37252057
Hf      10.68118456       5.44330454       6.38770748       1.04049490      -1.00529955       0.07527925
Hf       7.93773487       9.86988047       9.47947071      -1.55243997       1.00979297      -2.79604017
Hf       9.50866481       8.29883468       3.95791405       1.55215258       0.47118126      -1.01858312
Hf       9.48285513       1.48209592       0.14517270       0.70385718       0.46629197       2.26874152
Hf       8.01963843      10.61628242       6.46624562      -0.69520858       0.34730716       0.01544303
Hf       2.71267711      10.29638536       8.47383116      -0.44280220      -1.41181941      -1.68337941
Hf       5.58572216       6.24270762       4.68594971       3.38020598      -1.68160663      -0.63028909
Hf       4.33695707      10.75951476       5.35841253       0.38814332      -1.23535070       3.60843417
Hf       6.00855062       1.61598962      10.95858741      -0.01630641      -0.01482605       4.69504260
Hf       5.03522303       2.18440342       7.56120690       1.13591400      -1.69211806      -3.34672205
O        0.50526206       1.80280171       6.48571854       0.51773575      -1.89999501       2.46153948
O        0.77188985       1.40036519       4.21314155       1.01913872       1.13369480      -2.02392270
O        5.37422190       3.68177900       0.62101640       1.17227067      -2.11141774       1.30061448
O        1.36966737       0.54848258       9.17267915      -0.67338794       1.46951730       1.09326145
O        4.92232485       8.09313659       4.79899905      -0.17655232       1.90230624       0.83009319
O        7.93626114       5.70543561       1.20882714      -0.54774823      -0.14326783      -1.06969565
O        9.68740116      10.78402544      10.11148231       0.30537416      -0.39032898      -0.33697587
O        2.58652093       9.53125303       5.18825343       1.21177229       2.20922029      -2.06103210
O        6.52020054       6.94625670       3.10867189      -2.06447589       1.08777068      -0.30947302
O        5.84592699       3.90606997       3.73319644       0.39470279       0.43269676       0.10538282
O        6.28308842       8.97354498       1.49599605       1.57579859       0.74821082      -2.78506251
O        1.48673148       7.17998673       2.28457853      -0.10542503      -2.31278065       2.56793564
O        5.15979718       6.65943090       0.33141975       1.84316537       1.07947119      -0.14317405
O        4.38302030       0.51640711       0.81493388       1.39279639       1.19835553      -0.26084182
O        8.52697825       4.27868792       3.12921878      -0.40804069      -1.39860571       0.26070813
O        4.15868901       1.30016998       4.47613566      -0.82719003       3.28786110      -1.50885901
O        5.62912029       6.59487630       7.59831903       2.77634108       1.23157719      -2.42454465
O        6.81117528      11.01036062      10.60183992      -0.36114529      -0.71085006       0.51019756
O        3.62958171       6.16144362       4.69471632      -0.50470733      -0.90629068      -0.19513241
O       10.06944517      10.62195540       6.51757220      -2.20297146       1.02635706       1.25989721
O        1.28242237       6.58399695       5.32391798      -1.38224813      -0.22403914      -1.50281139
O       10.07499342       2.26953523       9.66434044       1.15999051      -0.89013181      -2.74762067
O        2.76165570       2.26357112       1.88810146       0.36299768       0.95094587      -0.48161140
O        7.88159912       2.72037098       0.18819684      -0.87108411      -1.26226728      -0.63865780
O        0.86519215       1.35372326       0.66546506      -0.43527957       0.30770295      -0.38196331
O        5.81326126      10.59350316       3.56874398      -3.12204020      -1.92529271       0.87699831
O        8.16379781       1.48415124       4.59651711      -0.23403223       0.64518274       1.56407065
O        5.90239929       8.82129298       9.44247921      -0.02329931       0.16226911       3.04616155
O        9.51790150       3.74788075       6.42935353      -1.16374283       2.04489901      -2.38858355
O        6.55154804       1.67828553       2.19934653      -0.91188195       1.51054482       0.31568722
O        8.06305378       5.72045091       9.11398104       1.73267803       2.84590792      -0.69533431
O        3.47797550       0.71533247       6.99808955       0.57290379       0.23500112      -1.32444598
O        4.02007645      11.10427949       9.67033987       0.98845808       1.28536686       1.05747238
O        0.48945558       5.51279426       8.34886836      -3.39754204       1.04912788       3.15520949
O        7.38879322       5.62469177       5.64548636      -1.22485155       0.88526935       0.34044810
O        6.01127193       0.00524569       6.45962550       0.07034860      -0.03008290      -0.97804963
O       10.81007216       9.69253910       4.08877943       0.21729125      -0.49467865       0.79470291
O        3.68898092       8.71939578       1.43937779       1.76610472       1.21494091       0.39062280
O        0.24297915       4.46557920       2.87296785       2.44726689       0.07610387       0.85139269
O       10.16297261       2.67835194       1.53557368      -3.08362042       0.39843977      -0.27550598
O        2.66735751       6.81044753       7.63864940       0.61268487      -0.67955145      -0.29625846
O        9.74400009       6.93531081       7.26955561      -0.96689889      -0.45063247       0.41893511
O        7.98488274       8.89313325       7.58292452      -0.66988826       1.34498440      -0.04511447
O        1.33514238       4.40338903       6.66681409       2.08761431      -3.00852837      -2.32362170
O        8.51103681       8.34354559      10.38668445       0.01898435      -2.24246555       2.23594197
O        8.21600676       0.70848276       7.94876718       1.23653925      -1.89356217       1.23388061
O        1.28452411       9.95934916       7.19030538      -1.04559824       0.56146725      -0.64937643
O        2.75733015       8.83747401       9.90176523       2.51802143      -0.53323384       0.39689990
O        5.64372117       2.09306957       9.27669930      -0.04706311       1.36063969      -0.78597910
O       10.61636939       5.91862352       0.38149508      -2.14412531      -1.27043033       0.00159893
O        2.52304131       3.76018518       4.13684899       0.25638042      -1.55528815      -0.28805136
O        4.20414289       5.58110504       9.22718478      -1.13498570      -2.40838240       1.77503106
O        2.75014467       3.35332837      10.03972946      -0.07695353       0.17224265       1.31540794
O        8.75904306      11.02485909       1.57234958       0.79297234       0.06706198       0.53112510
O        3.60765217       4.92106516       2.28207592      -0.18573268       0.28570896      -0.40376317
O        9.43737048       8.12821162       1.93644527      -0.39133566      -1.52330449       1.92339297
O        1.03018077       9.67885313       1.04658838      -2.69969553       1.57470743       1.09155247
O        2.28256431       6.04835973      10.96793772       0.71182997       0.16289398      -0.18743772
O        0.07964532       8.18963804      10.44200436      -1.72266798      -1.02214653       0.10287807
O        6.59494150       3.11025558       6.73007401      -0.93242981      -0.56814272      -1.49541553
O        9.69621332       6.32724896       4.42927025       1.26444209       1.05777101      -1.34262296
O        8.09572261       9.50902225       4.47673924      -0.97351181       1.41050952       0.72190416
O        4.05844315       8.89913102       7.40772832      -1.38753647       1.65448637      -1.43766404
O        3.58169886       3.38690457       7.66947996      -0.98952721       0.21228317      -2.71680508
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2722.02158049 stress="0.054811407818540554 0.013499194514023457 0.002739361948627431 0.013499194514023457 0.06393466830695124 -0.009504118648539952 0.002739361948627431 -0.009504118648539952 0.039712196217312326" free_energy=-2722.02158049 pbc="T T T" config_type=quench 
Hf      10.70693971       0.44900136       8.72918706      -1.48098072       1.90245036       1.26566296
Hf       4.99983655       8.93140043       2.70340966       1.32499451       2.14012585       1.49888046
Hf       7.44987787       0.24113933       3.01425174       1.11076624       0.82860758      -0.55864109
Hf       7.04722709       7.10106017       0.20461545       0.44976440       0.35514906       2.40470302
Hf       3.79916868       4.80911311      11.06849414      -1.58727402       1.10757568      -1.00320966
Hf       2.12547827       4.94010778       7.92600791       2.85128377      -0.22473262       0.56146403
Hf       2.00207639       1.47676349      10.96512044       2.25970748      -0.24459528       0.61312819
Hf       3.41186876       8.03148791       5.85748267      -3.20343927      -3.91722561      -1.30755652
Hf      10.03114689       9.20794878       0.82491642      -0.50028028       0.81405863       0.70329958
Hf       0.61424322       2.21298473       3.09639867      -0.41846378      -1.03595312      -2.72746647
Hf       4.59201284      10.07595621      10.68610436      -0.30664694       0.71788672      -0.07813870
Hf       2.41842024       2.62523729       5.98416034      -1.07106754      -0.23598278      -3.47034587
Hf      10.06735554       4.99627074       2.49716264      -0.12528831      -1.97735557      -2.25298706
Hf       7.84083545       7.11074304       7.41130679       0.33114487       2.33311815       1.30711134
Hf       4.19884611       2.72287003       2.91419327      -1.17324132       1.80272869       2.02500357
Hf       7.00149541       3.78785902       1.94249535       2.45513685      -0.49721604      -2.17554791
Hf       7.84733094       3.81765459       5.37853068      -0.53304310      -3.86461742      -0.72071037
Hf       4.45930330       7.27515451       8.90478001      -2.81897261      -2.35747079       1.72761678
Hf       0.67908139      10.52802498       5.57790878      -2.92154585      -0.60724445      -1.65878176
Hf       2.02934026       5.65078370       3.60231840       2.52743456      -1.90082710       1.04143879
Hf       1.89086565       7.68679983       0.91593982      -0.15430296       1.46295488       0.70275341
Hf      10.50355385       5.83708162      10.10387030      -0.22193580      -0.73477753      -0.01742124
Hf      10.64511964       6.05587388       5.97489289       2.95906071      -1.19736585       1.22487401
Hf       7.60825958      10.18123061       9.39614196       1.04887689      -1.85638125       0.22030516
Hf       9.04641023       8.22119236       4.33662518       3.05785384       1.97311875      -1.61476030
Hf       9.73769920       1.68379780       0.47227512      -1.57472215       0.65701915       3.15701968
Hf       8.21152859       0.05441955       6.26744855      -3.12299473       0.80676695      -1.11697159
Hf       2.57410853      10.48441648       7.89725721       1.83083067       1.35765814       3.87544246
Hf       6.07379021       6.13576478       3.97838142      -4.39781259       1.12304954       0.49765514
Hf       4.57401443      10.60344916       5.20032883       0.20782295       2.47737034      -0.49237667
Hf       5.64167675       1.93500331      10.89211190      -0.40778925       1.17673654       1.52023255
Hf       5.10934486       2.06364410       7.71035227       0.96423202       0.76025619       1.05631641
O        1.02034062       0.85531235       7.34571276       1.94881258      -1.51045244       0.55030852
O        0.73646328       1.58151684       4.93690552       1.01995301      -2.68635915      -0.73385113
O        4.91655623       3.30864401       1.12920415       0.84009819       2.43747241      -1.51884491
O        1.68191943      10.91645263       9.82540704      -1.06686958       1.46486773      -1.83371988
O        5.18945847       8.60716905       4.80950498      -0.20116508       0.94488269      -0.49413417
O        7.98164827       5.55046342       1.13497977      -2.01528702       1.70530930      -0.97033584
O        9.91198725      11.00121613      10.57029638      -0.82362938      -3.73533350      -1.11371821
O        2.79291056       9.53157858       4.50325846       0.89267701       0.93581822       2.08432404
O        5.80208234       7.28123525       2.11428591       3.22122522      -2.64303979       1.70512912
O        5.86322864       4.09378276       3.54263184      -1.26537431       3.23002952       2.94051693
O        6.11500407      10.07152703       1.62900460       0.78111755      -0.93824129      -3.40723380
O        0.98956948       6.66457462       2.32090458      -0.50290786      -0.67721603       0.35030065
O        5.25792853       6.53964880      10.65984827       1.34922778      -0.76828277       0.62325912
O        3.94719364       0.74915325       0.51574278      -0.73614902      -0.11429479      -0.34130818
O        8.31390952       4.39879113       3.34683377      -0.27859909       0.81147360       2.21240769
O        3.98327433       1.25028736       3.91878238      -0.05780168      -3.33633508       4.03430464
O        5.82555748       7.07310787       7.68509429       3.28521234      -0.79382541      -1.70978661
O        6.34337667       0.31688728      10.26849260       2.48495729      -3.02198558      -0.21998210
O        4.22984317       6.45836015       4.91862587       1.62486915      -2.00956884      -1.92792454
O       10.01666385      10.88595629       6.52838802       4.45661892      -0.94162298       0.53841212
O        1.45124759       6.62247028       5.53658407       0.51032022      -0.61575913      -1.93514818
O       10.65488937       2.11147974       9.99038899       2.57808517      -0.33707208      -4.18464528
O        2.41723897       2.39953513       2.28338859      -1.63101259      -0.02784176      -2.51652302
O        7.71227363       2.94243525       0.41464376      -0.27537663      -3.00580133      -2.05915093
O        0.58010244       1.15841136       1.18533523      -0.61476783       1.15030105      -0.12880697
O        5.69712317      10.77096160       3.59627998      -0.94251315      -0.49684444       3.60398859
O        8.43537105       1.55945079       4.76720071      -1.89847231      -0.18546579       1.11745386
O        6.07314998       8.91269358       9.74927876      -1.86047881      -0.16401859       0.52657411
O        9.34895265       4.44322713       6.22328124       0.47764704       1.23428589       0.64239160
O        6.46279355       1.84728891       2.45881527       0.51096405      -0.09133304       0.09642485
O        9.05590794       6.55015640       9.02396420      -3.38272744      -0.15982770      -0.95244114
O        3.57226925       0.89275636       6.62586170      -0.21386810      -1.54769194      -0.53188596
O        4.24893611       0.60467432       9.13491469      -0.50245577      -0.95749358      -0.82908087
O        0.34729143       5.39375791       8.47667743      -0.03888504      -0.06184351      -0.18144106
O        7.59862715       6.59848920       5.38446181      -1.36132479      -0.69409071      -2.00533466
O        6.32698549       0.47918047       6.97258565      -1.13449741       0.29428522      -0.78344340
O       10.67522367       9.47909372       4.24221703      -0.31323086      -0.40036493       1.59412516
O        3.67986309       8.65536901       1.45568877      -2.51005826       0.76542009      -2.74092000
O        0.55453733       4.06547590       3.50471143      -0.93510303       3.41112802      -1.00453203
O        9.74409516       2.80804738       2.11120516       2.23535043       0.59550536       2.32138663
O        2.76855917       6.71981334       7.70025399       2.06493621       2.14839460      -1.03235284
O        9.83422497       7.73226426       6.52341469      -1.54419588      -1.62943653      -1.77499304
O        7.80547507       9.06127325       7.54309031      -0.02369033       0.59629253       1.14239836
O        1.08412747       3.94334426       6.30872461       0.71621615       1.22754370       2.05226812
O        8.32072590       8.64604669      10.81090844      -0.28083603       0.49544314      -0.77563388
O        8.64872024       0.50266760       8.35622301       0.23069988      -0.36123148       0.22741176
O        1.34535984       9.16703515       7.01980250       1.14234140       2.65244707      -1.01374047
O        3.31081117       8.72583663       9.72666956       0.94766186       2.51381649       0.22918036
O        5.70057179       3.12552247       9.50004815      -0.60367924      -1.00095039      -2.49758689
O       10.39646461       4.59464618       0.55847946       0.75535742       1.76800488      -0.09944606
O        2.85305864       3.69557649       4.29429869       1.26914458       0.35879396       1.03030653
O        3.88035526       5.06054421       9.15538694       0.16937990       2.68940188      -0.42761664
O        2.84188227       3.17731756      10.08661897      -1.88708038      -1.26622266       2.74722479
O        9.28364786       0.22131075       1.87263687      -2.40016553      -2.07118359       0.36670493
O        3.52651357       5.64684124       2.15364684      -1.20221209      -0.90182382       1.01438184
O        8.93974808       8.05003303       2.25254881       0.60183647       0.83892677       1.66385240
O        0.77910288       9.29255033       1.17994137      -0.60843044       0.79901314       0.18415633
O        2.36963525       6.26069737      10.94715735       0.73805376      -3.01195282      -1.98915262
O       11.07207594       7.48196323      10.77442977      -0.12614566       1.87835994       1.48420623
O        6.49017016       3.30802066       6.69986913       0.47045801      -0.09378746      -1.00657644
O       10.30480554       6.26732348       4.09890626      -1.88483262       1.04747674       0.33414114
O        7.87063691       9.83973435       4.67373480       1.07188391      -0.15816541      -0.18007797
O        4.17372164       9.27442684       7.04797806      -0.48928104       2.33866554       1.23765697
O        3.65553102       3.49305534       7.21145874      -0.14110976      -1.06148497       0.05818000
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2725.26370896 stress="0.029007618028275752 0.010395526119762988 0.007050555677413115 0.010395526119762988 0.0728031532701791 -0.0011980149223757791 0.007050555677413115 -0.0011980149223757791 0.05103268746311743" free_energy=-2725.26370896 pbc="T T T" config_type=quench 
Hf      10.86024935       0.85733900       8.65307334      -0.75628941       1.02447541      -2.70327026
Hf       4.76253549       9.20592446       2.65307063       1.62363839      -4.92746993       1.33447713
Hf       7.50107460       0.14986613       3.03736744       0.02594456      -1.81582509       2.75277722
Hf       6.79550054       7.35910405       0.83227618       2.54281036      -0.24461294       1.00026839
Hf       3.44852992       4.98676248       0.21896931       0.37513654       1.83623476      -1.09256626
Hf       2.54520310       4.90063045       7.74049495       0.96861386       0.42569850       2.87359506
Hf       2.08184145       1.91229580       0.03565817       1.25763722      -4.85441921      -0.02985335
Hf       2.72769163       7.96493321       5.85193420       1.40099531       0.53375336      -1.46598687
Hf       9.88096787       9.55160921       0.97044133      -5.34543354       2.25100983      -2.01913100
Hf       0.63576590       2.25355314       2.92035098      -0.10431969       0.46922184      -2.41603284
Hf       4.65668862      10.17866935      10.85027625      -1.93241998       0.31449391      -0.97391585
Hf       2.12035899       2.21112780       5.89999421       0.09253670      -1.83364141       0.99678311
Hf      10.23474657       5.45502639       2.24642253      -0.49449964      -1.04256680      -0.79664346
Hf       7.93947840       7.21298356       7.16820923       0.34306500      -0.19158949      -1.77186537
Hf       4.47018288       2.60877281       3.11066156      -2.11954408      -2.13823290       0.71872147
Hf       6.84570783       3.87889652       2.01147269       3.19204394      -0.53944626       0.52162294
Hf       8.31608657       3.34038293       5.42994357      -4.21906130      -2.58155144      -5.56614082
Hf       4.76944384       7.13901334       8.92655538      -0.94761556      -1.45382264       1.51149599
Hf       0.68042738      10.31368846       5.37041373      -2.50134199      -1.58171962      -1.57969262
Hf       2.19273119       5.35014408       3.80791186      -2.25369824      -1.62516872       0.13246784
Hf       1.43029594       7.89757066       0.78203590       1.52141677       0.97294400      -0.81866526
Hf      10.63849686       6.14478809       9.72936454      -1.20116275       0.49230529       0.46556426
Hf      11.08326242       5.37729299       6.09440197      -3.81352585       1.76083473       0.56236735
Hf       7.72199570       9.82888831       9.54610294       0.48518705       1.59613017       0.68587532
Hf       9.35635373       7.85689140       4.37044474      -1.57760222       0.37124470      -1.18274075
Hf       9.54033143       2.07205850       0.07226457       0.38289439      -0.60653823       2.80427792
Hf       8.13859547      10.88672359       6.39654019       0.68634918       0.23889661      -0.64319014
Hf       2.79327855      10.23184721       8.26983028       0.33615891       0.19589468      -0.76321135
Hf       5.70665953       6.24484623       4.31590679      -1.90195641       0.69346108      -0.88089671
Hf       4.55694492      10.61505149       5.41816985      -1.09190427      -0.21045675       1.05091212
Hf       5.75478741       1.94755821      10.64698313      -1.56149003      -1.26684870      -0.35556605
Hf       5.24759488       2.43421617       7.13899690       3.43456763      -0.51448201       1.41321277
O        0.84377988       2.08635238       7.41928467      -0.01646100      -1.08015162      -0.06268805
O        0.75245236       0.99863400       4.48557083       0.28029341       1.08677765       0.54248749
O        4.85002341       3.33044048       1.11651173       1.34131823      -0.26085777      -1.00699628
O        1.43599692       0.42112803       9.50721352       1.23781110      -1.23478043      -0.25819799
O        4.66428241       8.43489976       4.51323723      -0.14836338       0.03408926      -1.12653136
O        7.51900549       5.39959951       1.10106302      -0.25837920       1.11543649      -0.10587650
O        9.63458196      11.00491044      10.48413969      -0.25768739      -0.70237453      -0.33553706
O        2.40678114       9.65843464       4.64493289       1.08897106      -0.27766890       0.59019649
O        5.74757560       7.05105825       2.58363678       0.03596155       0.41467975      -0.33170935
O        5.50969985       4.28434269       3.57256504      -1.21423299      -0.91083144      -0.40044868
O        6.86225617       9.21651658       1.93390123      -2.34895827       1.36073825       0.12817071
O        0.90263083       6.56402941       2.00981413      -0.90747064      -0.65816015       1.10640038
O        5.30922001       6.57260832       0.00358169      -2.36477382      -0.96981477      -2.07245736
O        4.14339280       0.75661053       0.80600698       1.63100519      -0.06226094       0.16053029
O        7.99229571       4.22903900       3.57893823       0.80995369      -0.04045364       0.73267342
O        3.81707945       1.45091248       4.84581992       2.69239775       0.68774485      -1.82484238
O        5.92697928       6.98063074       7.43976914       1.15728800      -0.25512435       1.34172368
O        6.42301088      11.00044061      10.64215697       1.21467915       2.14378899       0.05112211
O        3.73652166       6.01723649       4.70736286       1.45994962       1.09217180       2.05268059
O       10.42479568      10.87878847       6.70403440      -2.01486906       1.19408621       1.92669009
O        1.19925557       6.67229825       5.09941808       1.32255726       1.17084148       0.85893392
O       10.14913836       2.48799882       9.40924956       0.19112463      -0.73023130      -0.23277941
O        2.34375859       1.79413006       1.99607029       0.47072249       2.01437533       1.24652739
O        7.54407431       2.24828369       0.25246220      -1.62974565       1.45531993       0.45897575
O        0.35257866       1.45296191       0.63800626      -0.66150775       0.61127416       0.69487934
O        5.24284525      10.77642210       3.49298592       0.62556931       2.01142518       0.86159883
O        7.96487700       1.18444331       4.88803678       1.71579616       1.18951403       0.92457182
O        6.00378866       8.79610386      10.11635856       1.36021212      -2.12271502      -1.32492740
O        9.66793823       3.64985081       6.51545946       4.34031611       2.63768352       1.12787158
O        6.49501354       1.83145588       3.02663249      -2.56879808       2.16686947      -1.96506506
O        9.18856194       6.29298911       8.35215126      -0.28785350      -0.15934991       2.06603061
O        3.23308854       0.48352501       6.78213490      -0.99675564      -1.20042938       1.78345006
O        4.13272871       0.57341457       9.60837286      -0.38761798      -1.42749748      -2.16234998
O        0.57011656       5.57958655       8.14631166       2.03163411      -0.91669531      -0.83179763
O        7.27666390       6.86618175       5.19433894       2.12994547       0.13821750       0.74015922
O        6.02402566       0.36563129       6.49630333      -0.66740760       0.68880368      -0.20664989
O       10.58672665       9.26630368       4.18444938       2.79474215       1.34040533       0.86046047
O        3.39376416       8.84181933       1.23491251       0.07577164       0.80446528      -0.48185278
O        0.65136545       4.23804009       3.02949853      -1.98602914      -0.24164852      -0.54083818
O        9.79293325       2.94375392       1.85167966       0.87991397       0.77297749       1.27198049
O        3.16516408       6.67684518       7.37226265       0.06942295      -0.78849976       1.03071256
O        9.76754942       7.58988829       6.21219195      -0.15788321      -1.57418678       1.17252635
O        7.92130849       9.14299732       7.36730797      -0.77899342      -0.83325777       2.71577043
O        1.59797821       4.34249255       5.96322203      -0.34307997       0.88384272       1.76411724
O        8.53157026       8.44563450      11.01789876      -1.47832149       0.05214844      -1.37506225
O        7.96265164       0.34039896       8.37102138       0.86274619      -0.28959988      -0.38090759
O        1.43870579       9.14072064       7.09544927       1.50311044       0.91399662      -0.09822678
O        3.62540844       8.74179428       9.45274233      -1.18547342       2.50620683      -0.23833567
O        5.59773936       3.09487507       8.98806389       0.39328416      -3.62659728      -0.29990478
O       10.18786361       4.80625907       0.05179431       0.82750125       2.74840493      -0.32334832
O        2.28926474       3.16422706       4.25029221       1.77358024       1.12082807      -3.85628167
O        4.23125403       5.00196239       9.24302459      -2.47075919       2.53469059      -0.44011603
O        2.09619864       3.69118430      10.55658952       1.18022195       1.00128407       0.19952440
O        9.05555950       0.35333352       2.00927331       0.50285144      -1.87803085      -1.06627947
O        3.18950737       5.15191071       2.25095912       1.41185525      -0.63402183      -3.30205377
O        9.39322893       7.29983946       2.29728660      -0.18881671       0.29432901      -0.03752271
O        0.35833018       9.40912327       1.69028529       4.73219203      -0.86386424       0.53011501
O        2.21340437       6.40987128      10.74066008       0.29682157      -0.25979264       0.30339529
O        0.03754931       8.13727225      10.34550280       0.25383365      -1.77457893       1.77310032
O        6.74363847       3.67691352       6.43167831      -2.54223831      -1.31320505       0.63485744
O       10.14000775       5.84562209       4.36704576      -0.76016822      -1.16447841      -0.75508324
O        8.20661057       9.65469278       4.64726156      -1.67487725       1.22743480       0.02430818
O        4.18466642       9.03926551       6.76780148      -1.26953202       2.12668761       1.68381059
O        3.52536685       3.23352406       7.01469988       0.02456815       0.96141284       0.31926514
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2723.54344003 stress="0.06437743686991142 -0.0035761002349036404 0.011117437546371168 -0.0035761002349036404 0.06064460111238193 -0.009604757353353586 0.011117437546371168 -0.009604757353353586 0.06526407637117358" free_energy=-2723.54344003 pbc="T T T" config_type=quench 
Hf      10.39882093       1.20349359       8.13196425       4.16897669       0.41619983      -0.12096041
Hf       4.67935180       8.88611182       3.15767736       0.65305499      -3.72705656       0.58415303
Hf       7.15402143      10.99564744       3.17384528       0.48638919       0.36706254      -0.89655541
Hf       7.14599578       7.47167412       1.27373939      -0.80300755      -0.76370939      -0.13210888
Hf       3.94569259       5.10507218       0.44543666      -2.01364612       3.60259943      -4.21042929
Hf       2.42090552       4.71541439       8.26140677       0.19043464       0.17270447      -0.61884288
Hf       2.30158039       1.22334539      10.94845380       2.33899136       2.98755180      -1.95218891
Hf       2.89802191       7.62365321       6.07386796       0.96793018      -0.21408336      -1.85316003
Hf      10.12840697       9.38979686       0.79769043      -0.24646056      -1.24516335       0.43171051
Hf       0.81902484       2.42001915       2.30435213      -2.60356289       1.30666548       2.90643499
Hf       4.72351879       9.91675677       0.06591903      -0.97739246       2.64616328      -2.04965592
Hf       2.06030866       2.57044220       5.55463113       0.95802638       1.98711547       1.94857819
Hf      10.19984026       5.64120913       1.84044898      -2.10047511      -0.86130051       1.65909762
Hf       7.98149699       6.96866819       7.52464871      -2.34661182       1.68762857      -1.13276340
Hf       4.26079014       2.47971349       2.69316531       3.49213874      -0.71847432       3.46444924
Hf       7.12594228       3.78425423       1.92938297       0.19830086       0.14975298       1.92951828
Hf       8.63344014       3.03886450       5.08660415      -2.72501470      -0.01236114      -0.12702552
Hf       4.64836230       7.31300828       9.20897610      -0.23628506      -3.17360270      -0.16959473
Hf       0.87509750      10.59232133       5.26286899      -2.10020791       0.73442878       0.48819513
Hf       1.89890829       5.68836955       3.43018429      -0.71585501       0.02816033       4.05734214
Hf       1.78216495       8.03294542       0.78603745       0.69016149      -0.64241597      -0.81986786
Hf      10.91788626       6.52104848       9.75012226      -1.48417940      -5.05493300       2.95018563
Hf      10.80267419       5.98350279       5.99511145       2.73267341      -1.65789842      -1.70176550
Hf       7.73573643      10.06628956       9.61820145      -0.47802002      -1.37670659      -1.23178551
Hf       9.22288444       8.28905684       4.33111347      -3.01326986      -4.34365520      -1.36618426
Hf       9.33842873       1.34015414       0.19539821      -0.31124878       2.19775555       4.69552916
Hf       8.27528857      10.55895196       6.46081222       0.31482281       3.06061975      -1.37273971
Hf       2.22022809      10.03791051       8.49331375       1.73412982       0.97697872       1.05639718
Hf       5.82249162       5.87209000       4.58006795       0.10382881       3.31648049      -2.17739105
Hf       4.05633419      10.59453204       5.77191778       1.61256557       1.23945075      -1.52316428
Hf       5.73619275       2.11727957      10.50682897      -0.08903125       2.11851985      -1.37052763
Hf       5.37613926       2.34839337       6.92987507      -1.42810694       0.71203635      -1.52836218
O        0.62519644       2.44441087       7.26438545      -1.42142346      -1.84655709      -0.29516371
O        0.80661922       1.41973148       4.12499008       0.82026194       0.44449373       0.76361332
O        5.06663306       3.52861587       0.67825255       0.39572306       0.59224499       2.89620719
O        1.07922011       0.38366280       9.22603505      -0.54811691       0.29581702       0.18178400
O        4.72896407       8.21541707       5.12621354      -0.99060595       1.37378196      -0.00066137
O        7.57847223       5.54735490       1.37833902       0.53980748       0.60422632      -0.33852599
O        9.57273913      10.57473389      10.24281575       0.17337795       1.27537464       1.70038581
O        2.41897528       9.74831442       4.60143202       2.46526199      -1.18884728      -0.28725636
O        6.15009853       7.33822660       3.04748406      -1.67165551      -1.86452654       1.61272725
O        5.65762129       4.27401960       3.28103004      -2.19725764       0.80976098      -0.14282685
O        6.31964984       9.47823834       1.93738373      -0.56818870       1.07590734      -1.43361443
O       11.10572200       7.30054145       1.63094439       2.08066064       2.14788762      -1.92066532
O        5.15467779       6.74316840       0.60265788      -0.05737184       0.53560674      -0.33252312
O        4.46261575       1.14716435       0.68741904      -0.70540187      -2.21000119      -0.04539134
O        8.15906806       4.25666630       3.70164490       0.24755313      -1.37863083      -1.61627538
O        3.98991455       1.69675312       4.83887447      -0.22180132       0.87183947      -1.47078361
O        6.15415684       6.50265109       8.23647912       2.14724342       1.80889049      -1.95620406
O        6.59721274       0.40390469      10.39984248       1.75674838      -3.58653142       0.03047572
O        3.57449683       6.23712016       4.72876869       2.54328752      -1.86872802      -0.28795730
O       10.20819324      10.93985468       6.73393027       0.73484231      -0.93229050      -0.62730271
O        1.34274172       7.01927457       4.89717539      -0.61868587       0.97397897       2.04275670
O        9.81580381       2.09179844       9.74887179       0.28542563       1.65344362      -0.36608028
O        2.68099072       2.18066867       1.74492721      -0.91646481      -0.10030815      -0.87090686
O        7.43267707       2.86151114       0.23105204       1.53392981      -2.69026851      -0.81085995
O        0.67258234       1.00828144       0.94413048      -1.50218859       0.41166309      -1.71779536
O        5.01787595      10.55677246       3.83649773       1.49531901       2.43644958       1.36092890
O        8.68638895       0.98835567       4.98270840      -1.87312135       0.53259492      -0.57833775
O        5.86254598       8.70896628       9.93282683       1.75564476       2.85980171       1.52254793
O        9.77981720       4.34339713       5.89429079      -0.25819020       0.10613375       1.31647022
O        6.23619302       1.74219212       2.62383798       0.80476317      -0.79324234       0.50640568
O        9.25468101       6.31194309       8.81986079      -1.43916150       0.95314960      -1.75674476
O        2.43162204       0.58834767       6.33094594      -0.00299363      -0.80681518       1.02214462
O        3.69106423       0.12522738       9.67197544      -0.46851266       0.75137028       0.85395147
O        0.69299206       5.84178349       8.24304104       0.49960627      -0.56246589      -1.83838947
O        7.48848704       6.90802195       5.28169124      -1.97421159      -2.53219102       1.49821964
O        5.88677697       0.48234785       6.65626762      -1.17577160      -2.02906188      -0.68428660
O       10.37948797       9.67109029       4.39450834       2.74273368       1.78275923      -0.25937191
O        3.56627603       9.39628713       1.57805100       0.16975177      -0.98281363      -1.31564327
O        0.77839834       4.59326242       2.17319107      -0.25691528      -1.31408109      -0.37563493
O        9.99530312       2.56368125       1.93479649      -1.62971181      -0.50426341      -1.58713849
O        3.07837493       6.70652945       7.89638184       0.58399492      -0.58058872      -1.06850434
O        9.56981688       7.66326116       6.22482272       1.46455532      -1.06388480       0.97971102
O        7.70606382       9.12185196       7.70989298       0.37125527      -1.76669517       1.69086728
O        1.50002570       4.58862109       6.23589690      -0.36654539       0.76416370       0.31263611
O        8.48062355       8.47028924      10.97609876      -1.11344317       0.79621143       0.13397962
O        8.31928894       0.57539368       8.08972995      -0.56406284      -0.68352595       0.81755052
O        1.24976376       9.49318778       6.95008586      -0.71927138      -1.84783403      -0.39243745
O        3.30594125       8.95857632       9.90121353      -1.18342210      -2.45618768       1.79931861
O        5.83087936       2.94439148       8.64192829       0.06338142      -1.39061351       2.55516499
O        9.95038928       5.06914311       0.08129910       1.73796453       1.87457658      -1.91115575
O        2.54294242       3.81479189       3.91392212       0.46423988      -1.42201522      -1.19918634
O        4.61373945       5.37457501       9.65846441      -2.41594564      -0.89360473       1.16595426
O        2.54962418       3.36960070      10.47969662       0.13330286      -2.55376808      -1.12308366
O        8.81828288      10.82842779       1.87926109      -0.10346686      -0.13666052      -0.97034290
O        2.63719962       6.65525208       1.96297771       1.58213804       0.35717860       0.21405277
O        8.80031034       7.67397890       2.40275038       0.41412459       0.99114105       0.12833523
O        1.10499259       9.74707650       1.29908635      -2.69941786      -1.33790775      -0.85466648
O        2.18080962       5.90350992      10.67853878      -0.76313361       1.81207372      -0.57449409
O        0.07063023       8.29137962      10.29204315       1.56171888       2.64509509       1.18409797
O        6.68491392       3.15497049       5.80935813       2.15104832       1.28578113      -0.46892637
O       10.52386849       6.02110597       3.93477680      -0.21699372       0.21028625       1.62069753
O        7.66435568       9.57119698       4.52852200       0.26997427       1.03054180       0.56782729
O        3.78068742       9.18095160       7.22543295      -0.22873061       1.66354212       0.44344604
O        3.51951092       3.38177906       7.00366235      -0.08750447      -0.31937134       0.74036315
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2723.21187798 stress="0.07648932937169471 -0.014036327872997509 -0.004854410149934951 -0.014036327872997509 0.06778122391136567 -0.0074695876813034075 -0.004854410149934951 -0.0074695876813034075 0.03941860228772102" free_energy=-2723.21187798 pbc="T T T" config_type=quench 
Hf      10.92294546       1.27929742       8.05743255      -0.93503182       0.27596066      -1.25636475
Hf       4.60046734       9.10848010       3.20238183      -0.43411868      -2.67750707      -0.82497699
Hf       7.49259656      10.98616028       3.37608852      -0.51435085       2.63495921      -1.36922312
Hf       6.55258280       7.55571696       1.17416542       2.54012845      -3.78234199      -0.30889453
Hf       3.63667434       5.09457903       0.49291109      -1.13470559      -1.75739035       0.88804158
Hf       3.01351210       4.91324722       8.51642978      -3.91744970      -2.02400607      -1.90210722
Hf       1.68291420       1.95834826      10.54722633       0.16798674      -3.51206566       3.07948167
Hf       3.56006689       7.54825469       5.84920833       2.19549701       0.18819484       1.40629725
Hf       9.70841623       9.25516274       0.92135944       0.24044434       1.48760232      -1.58876507
Hf       0.75024710       2.46984024       2.69820807      -2.98858473       0.26317940      -2.76607297
Hf       4.61173068      10.36793739       0.03581200      -4.24746789      -3.02062345       0.91321708
Hf       2.13547426       2.38981161       5.66719609      -2.97110317       2.64017643       3.09114213
Hf       9.73684182       5.38117169       1.75939536      -1.36014069      -0.96770213      -1.84043858
Hf       8.00797990       7.29997564       7.19208890       1.73168227       1.45776725       1.18995924
Hf       4.26336483       2.11567234       3.13410948       3.38647044       2.84440519      -0.28459595
Hf       6.94481163       3.66162253       1.97058216       1.90892590      -1.82989599      -1.76388660
Hf       8.25536302       3.54481855       5.21361449      -0.27267281      -1.30236466      -2.18996273
Hf       4.81026028       7.40048375       9.03844979       2.90371406       0.76259098       1.30759874
Hf       1.11743009      10.29543790       5.01567780      -2.39500639       3.84114947      -0.43633674
Hf       1.76072758       5.48676353       3.56143599      -2.14055806      -3.85550710       1.59397483
Hf       1.74561042       8.10605037       0.34065688       2.56103872       1.14769003       0.41815446
Hf      10.95717044       6.16440496      10.00862810      -2.32019345      -1.31508139      -2.49881799
Hf      10.84331225       5.73555663       6.43368053       2.88188628      -0.71377775       0.65208821
Hf       7.42391712       9.95514568       9.68698652       3.37704761      -0.82843769       1.42677744
Hf       9.78444276       7.81441463       4.08495116       1.77570586       0.38449069       5.17564202
Hf       9.51219419       1.49641168       0.36742846      -0.65525943       0.51463042       1.12577639
Hf       8.28513527       0.11090862       6.30649725       2.75267345       0.39583165       3.65863714
Hf       1.84598635       9.41152502       8.20173876       1.72185461       1.47213594       4.27915425
Hf       6.00228960       5.52577013       4.49935710      -1.49599335       2.35286323       0.79072608
Hf       4.44746649      10.64754539       5.86420931      -2.01448712      -1.12799208       0.28806241
Hf       5.59477024       1.94031131      10.64308732       1.21007267       1.23652482      -0.42225967
Hf       5.31421145       2.53266375       6.82273897      -0.10163181       1.50577632       2.17999253
O        0.65831923       2.84526636       7.26355851      -0.57839077      -3.72072252      -0.37032924
O        0.63486787       1.38767078       4.37254292       1.79539412       0.11608161       0.26915496
O        5.22172688       3.56289094       0.56138337      -0.13738990       1.25987541      -0.19157259
O        1.45441564       0.19686349       8.75387201      -2.00377686      -0.03611884      -0.07536540
O        5.18990909       8.73568544       5.39081879      -1.69655333      -0.80652246      -1.67438057
O        7.64393652       5.43183160       1.43114088      -2.04709117       1.27486190      -1.49574418
O        9.54750347      10.59462612      10.48627341      -0.71865128      -0.75890041       0.08237100
O        2.85705263       9.77750830       4.36443342       2.81015051      -0.47655897      -0.92274695
O        5.21524327       7.11108792       3.04968088       1.18705471      -0.27904383       0.43411602
O        5.22965111       4.15794537       2.91837475      -0.28627075      -0.62303602       1.95649787
O        6.23189813       9.24576122       1.88849489      -0.39837741       2.72473074       0.80543594
O       10.83772112       6.92741579       0.82551244       0.63936471       0.37900295      -1.03017887
O        5.18788811       7.16593455      11.03241301      -1.34067296      -1.65583060       1.96512821
O        4.79058832       1.05927591       1.61050946      -0.85829247      -0.45900362       0.22248792
O        8.37055687       4.55183575       3.37832755      -1.14939226      -1.84785905       3.60947123
O        4.05671373       2.06302231       5.23237665       2.22132981      -1.14606279      -2.94829512
O        6.63910760       6.93478821       8.44353953      -3.30611859       0.21293254      -0.26110485
O        6.40195016       0.08549169      10.85827690      -0.64656135       0.85861077      -0.41187186
O        4.70135632       5.61904833       5.94541810      -0.71890251       2.45916099      -2.37133606
O       10.38883772      11.01788232       6.52041936      -0.38872953       0.87400637       0.25308566
O        2.18524158       6.90885256       4.69661402       0.89690231       1.93844608       0.61859747
O       10.65997233       2.09862294       9.93717781       1.17724071      -0.91743594       0.05424962
O        2.41628796       3.40139260       0.87258601       0.37646448      -0.84565955       0.35879647
O        7.59042078       2.31833766       0.26127303      -1.15902443       0.29682800       0.46469771
O        0.52278131       1.11374377       1.26945372       0.61374970       1.66252313      -0.47534864
O        5.55398879      10.66800564       3.87576579      -0.50719743       2.16846022       0.70135247
O        8.34640852       1.55551833       4.93061652       1.51138247      -1.52232406       1.60295533
O        5.71177671       9.05298336       9.86500333      -1.25613843       1.69464570      -0.64294574
O        9.30282222       4.54813954       6.40213932       1.67242006       0.89289577       0.42172455
O        6.85050622       2.03803823       3.46115014      -2.77212019       0.44090967      -2.64765468
O        9.19546008       6.69951636       8.65581320       2.30329308      -0.63931905      -0.40978214
O        2.55926706       0.47771707       6.34436223      -0.38812114      -0.63726266      -1.40666363
O        3.46238573       0.68891209      10.50357251       1.40456513       1.26725390       0.29018415
O        0.98378631       5.88109232       8.17929450      -1.63298019      -1.12998213      -0.73545119
O        7.48159346       6.59122952       5.20054131       0.15120397       0.06961234       0.77162883
O        5.83057513       0.67688101       6.51508292       1.81250696      -1.42745330      -0.31021966
O       10.80644815       9.48103241       3.95895526      -0.52029673      -1.61361795      -1.12684930
O        3.50132923       9.12652528       1.51886250       0.60437491       0.68959271      -0.52101927
O        0.18370890       4.43792602       2.46787823       2.68254332      -1.44483514       0.25523235
O        9.64947731       2.73442471       1.89892950       0.51898025      -0.77877875       0.13621376
O        3.36081364       7.00799590       7.70631729      -0.94076069      -2.02927189       1.40664110
O        9.92442042       7.67160425       6.23955556      -0.11734284      -2.35779808      -1.67202261
O        7.76189289       9.45016308       7.91184344       0.54415016      -0.96209587      -3.16771316
O        1.37773266       4.47580766       5.67746287      -0.38619567       1.18658435      -1.56897197
O        8.04921397       8.45487474      11.01814423      -0.18824840      -0.00469581       0.92132313
O        8.41529400       1.22322943       7.85726383       1.19684220      -0.13370006       0.35854560
O        1.25936065       9.13075253       6.42098189       0.08173588      -3.04905148       0.91340940
O        2.94007215       9.19220561       9.99088049       2.59095428      -0.72761855       1.03459083
O        5.56348694       2.02431972       8.71198316       0.17110633       0.84457276       1.02907879
O        9.73790935       4.69115774      10.89972302       2.56029782       2.86036161       0.90274273
O        2.49730204       3.22446110       3.66166696       0.19962753      -0.76580177      -1.00658396
O        4.56811463       5.32395197       9.58530258      -1.33935210      -0.03692547      -0.47904656
O        2.10410166       3.23250241       9.43200716       1.78523927       4.19552317      -2.55755898
O        8.71255208      10.89455697       1.62096707      -0.27403609      -0.69445061       2.93458764
O        2.62926450       6.06626995       1.97751751       1.42097562       0.78819910      -2.00679393
O        8.89672949       7.43437639       2.52127012      -1.11774423       0.94377056      -2.88262997
O        0.61549391       9.40642740       1.03748587      -1.66591494       0.17760073       0.39580528
O        2.14468917       5.80458573      10.48465651       0.14759000       0.33843438      -0.24369839
O        0.92912495       8.14397956       9.71991060      -2.60624651      -0.92935531      -1.61318570
O        6.55674719       4.02178243       6.17077183       0.87889618      -1.35362633      -2.13989231
O       10.98588637       6.02310385       4.02523316      -2.70489664       3.96792582       1.69751436
O        8.05742844       9.80985458       4.81078388       0.14223466      -0.01958908      -1.68202487
O        3.86379147       9.30832793       7.28281894      -1.32755383       0.64613774       0.61182236
O        3.53803327       3.17689215       7.36132076      -0.37560237       1.90953148      -0.44248092
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2723.21906371 stress="0.0668100391869106 0.005047384542387152 -0.016044753890594284 0.005047384542387152 0.07797463909916517 -0.0009964301059410391 -0.016044753890594284 -0.0009964301059410391 0.05888009213547002" free_energy=-2723.21906371 pbc="T T T" config_type=quench 
Hf      11.00941771       0.99545518       8.41714604      -2.02491686       3.04344514      -3.13562973
Hf       3.95892082       8.84201771       3.26083080       3.23603265       0.05192957      -2.41711053
Hf       7.45770835       0.24042557       3.46926364       0.37123445      -0.86387992      -1.22516330
Hf       6.87210232       7.59675088       1.01987300      -3.40089049       2.93549984       1.11978739
Hf       3.19452791       4.83474241       0.18344254      -0.94909662      -1.11305175       2.07992024
Hf       2.64947773       4.69349440       8.18961927      -1.20397688       2.55545853      -0.36404963
Hf       1.94505316       1.54336917      10.58742686      -0.36241601       1.23914627       1.65002567
Hf       3.28423952       7.77953309       5.97078483       0.28773623      -0.19745273       3.64127332
Hf       9.66352660       9.27386470       1.01606960      -0.72468628      -1.76343669      -0.14515728
Hf       0.93515460       2.35754841       2.59645105      -0.95699280       1.90451345      -2.43941455
Hf       4.35482675      10.09246912       0.34371996       1.88967949       0.12178876      -0.43084763
Hf       2.24155105       2.67659264       5.61923538       1.03136936      -1.42376922       0.32988453
Hf      10.23070337       5.62817749       1.91445863      -3.56818960       1.45325356      -1.41709652
Hf       7.87356126       7.05321409       7.35829344      -0.09385765       0.05120694       0.38978463
Hf       4.98559143       2.31272199       3.00564130      -1.77144519      -0.29441908      -0.12548313
Hf       7.15695589       4.13565806       1.61162731      -0.74899851      -0.83999872      -0.67086288
Hf       8.53192115       3.15246400       4.46865372      -1.78906046       0.81297766      -1.86782516
Hf       4.98509016       7.23927475       9.38495026      -3.28621663       0.33352719      -0.13337730
Hf       1.00602586      10.73235897       5.15057361       1.00803310      -1.67841776       2.25453887
Hf       1.64681852       5.85456443       3.58866720      -0.34759544      -1.21600685      -1.28830947
Hf       1.48674803       8.00820649       0.39096824      -0.84572658      -1.81465702       0.10793948
Hf      10.68751155       5.85276114       9.84253230       0.79594123       1.67286429       1.16801821
Hf      10.62009603       5.35817284       6.40780753       1.80812537       5.04265858       2.06653301
Hf       7.62056902       9.98068191       9.74492389       0.66480100       0.59713694      -1.47184759
Hf       9.42968916       8.33661291       4.34094195      -0.81829847      -5.11786746      -0.08265705
Hf       9.45668856       1.61134451       0.27416160       0.01229313       2.55425179       3.42956178
Hf       8.78538090      10.76916364       6.39714566       0.21626234      -0.31819564       2.23514368
Hf       1.92603420       8.82523766       8.49509026       0.99177865       0.59024439      -2.11236704
Hf       5.86686420       5.98452045       4.65784423       2.60485867      -1.37158766      -2.76158895
Hf       4.36207443      10.86826455       5.89668809       0.67977525       1.61394764       1.26193384
Hf       5.53414844       1.96238769      10.57870356       0.86306997       1.51244777       0.39488600
Hf       5.40437991       2.75423696       6.79074580       2.21378407      -0.39598832       1.05710205
O        1.00589157       2.45102388       7.26207523      -1.93342999       0.63546311       0.08267099
O        1.02091687       1.52283950       4.37804008      -1.22050772      -2.71539046       1.41738429
O        5.19560074       3.69835390       0.80010773      -0.46140857      -0.50160921      -0.98879557
O        1.42087066       0.19361192       9.00387248       1.48518375      -2.74001706       1.73643095
O        4.87673834       9.01994854       5.27094317      -1.26524193      -1.14544982      -2.15950022
O        7.72836990       6.03883936       0.94326499       1.64626243      -4.62142857       0.58837768
O        9.34101309      10.92768676      10.58732178      -0.94976403      -2.10347871       0.86458978
O        2.81372637      10.20769141       4.10769843      -0.90404508       0.57622038       1.83198787
O        5.83207174       7.38843134       3.16970989      -0.67915091      -1.19047931       0.34774180
O        5.85207382       4.31441417       3.18583771      -1.25072133       1.85337227       1.53733539
O        5.57756200       9.66475552       1.92482538      -1.70799913      -0.73264958      -0.62154812
O       10.55078913       7.13176966       0.49149168       0.82360074      -0.02756834      -0.04805142
O        5.27252653       6.77314991       0.15714946       1.06597330      -0.71431272       0.83071563
O        4.28674278       1.23393528       1.39671997       1.01556457      -0.01143932       0.22329529
O        8.48322924       4.58748747       3.09438246       0.73759229       0.77884164      -0.88634742
O        4.08277911       2.05471376       4.89594846       1.83697485       0.07147214       1.16824770
O        5.94242766       6.31449945       7.99460815       3.44371921       1.77835479      -0.13285932
O        6.42023337       0.18564858      10.72450827       0.08825347       0.05038259      -0.81971784
O        4.34861438       5.91770505       5.73559784       0.08054240       2.93620670      -1.04453557
O       10.78927380      10.76704247       6.95435032      -0.88623809       0.70995926      -2.66627043
O        2.83834112       7.31909801       4.05377549       1.08700850       1.86878460      -0.92053117
O       10.91029392       2.04842220      10.11920505       0.58909361       0.09888651      -0.83544303
O        2.03446176       3.07617378       0.80485336       1.02507474       0.84090807      -0.32691909
O        7.63014103       2.70517107       0.19160214      -0.08185023      -0.73210996      -0.14290090
O        0.55803227       1.00722546       1.23774856       1.15938269       0.17984449      -1.77567177
O        5.58836605       0.57837024       3.79503928      -0.40346726      -1.98618826       1.17147078
O        8.63421799       1.12703043       4.85696708      -0.06736411      -0.21594079       1.45810998
O        5.87003302       8.90773014      10.18789382       0.71237037       1.04056779      -0.26680087
O       10.04383108       4.08044645       5.13809257      -0.36764777      -1.30982607       0.72851404
O        6.98913044       2.28188909       2.85015139       1.00040339      -0.78494800       0.34852321
O        9.30420209       6.03772973       8.29982546      -1.01386812      -0.29803449      -1.10032416
O        2.76108223       0.92923303       6.62741085       0.68251368      -2.26337760      -2.22263022
O        3.62717774       0.49311736      10.21679958       0.80020295       0.47702651       0.76664570
O        0.64880242       5.28210621       8.17147757       0.83682486      -1.28665771      -0.78000903
O        7.75583770       6.55894501       5.49654270      -1.64813495       0.19162899      -0.14778992
O        6.13857139       0.74560155       6.82001899      -2.86554404       0.76670714      -1.72353876
O       10.48783822       9.79299578       4.64983069       2.05848532       3.05240328      -0.46826163
O        3.04583394       8.92260226       1.37895781       0.11400386       0.80129368       3.40743164
O        0.01755156       4.11844694       2.67008627       1.64028621       1.82315025       0.41031396
O        9.44586430       2.13636507       2.24706121       1.07358592      -0.53792359      -0.15605893
O        3.12321058       6.99787663       7.86445764      -1.66795971       1.73344993      -1.13151454
O       10.17075090       7.34131824       6.09166500      -1.68170064      -1.31876376      -1.02406324
O        7.93579064       9.09321833       7.65756262      -0.05716156      -0.08808479       0.69143620
O        1.24941343       5.81054595       5.47754629      -0.36741635      -1.67951049       1.64947215
O        8.37176958       8.29487389      10.71809486      -1.45126102       2.31794538       0.33040655
O        8.79920471       0.51743299       8.19826681      -0.24983401      -0.36237625      -0.88112329
O        1.31353850       8.95859543       6.51048380       2.57887378      -0.31561581       0.02692439
O        3.26775504       8.56308115      10.33659256      -1.99060158       0.35793987      -3.45323747
O        6.03874617       2.85944838       8.86593347      -2.45875711      -1.12457841      -1.28279988
O       10.26497078       4.49596213       0.00920747      -1.02635039       0.81590414       1.46590692
O        2.40927431       3.39026988       3.65713848      -0.12973373       1.81534392      -0.22027906
O        3.62395482       5.76507074       9.63481966       1.22361701      -2.04174025       0.24916252
O        2.92211195       3.27082368       9.39822081      -0.55018914      -1.19497180       2.23624718
O        8.47477429      10.39711751       2.10823227       0.02958791       0.00242587      -0.52186224
O        2.57403611       5.92858652       1.66863265      -0.06589222       0.60019829       1.45886168
O        9.24407945       7.73408088       2.42168715      -3.15377690       1.40349520      -0.10978502
O        0.34404885       9.54081704       1.37482408       2.40399256      -1.70361435      -1.26107608
O        1.41911258       6.01873276      10.69456219       1.22927051      -0.54841503      -0.30077145
O        0.40795355       8.03408782       9.43961828       1.83781996       1.19722624       0.40016228
O        6.80393415       3.87143269       5.87702590      -0.12104406      -1.82227937      -0.79531963
O        0.05564669       7.07509542       3.29550052       2.58994817      -3.53442158      -0.12632754
O        7.91342635       9.53544706       4.71118425      -0.20232104       2.00489459       1.00275827
O        3.75337302       9.39723059       7.32613343      -0.22880332       0.77180641      -0.08569485
O        3.54124053       3.93459564       6.58310502       0.43076259      -1.57647204       1.89968988
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2721.23301554 stress="0.06883786995027409 -0.0015435339012531421 0.004723665906584674 -0.0015435339012531421 0.06881789546707134 -0.01704808175665523 0.004723665906584674 -0.01704808175665523 0.0721767319899217" free_energy=-2721.23301554 pbc="T T T" config_type=quench 
Hf      10.64705588       1.55874547       7.89482680       2.66013169      -1.10292676       3.46056827
Hf       4.44809661       8.82518412       3.22325917      -0.42114133       1.38347027       0.31828815
Hf       7.19448132      10.85475286       3.10103989       2.15032703      -3.49887481       1.92569046
Hf       6.48426647       7.53446886       1.03143546       0.15460916       3.18623684      -0.69933980
Hf       3.44564389       4.73726718       0.45265224      -4.56479798       2.35999548      -0.70341829
Hf       2.42222386       4.50937619       8.48070841      -2.17886024       3.36074997       3.76878044
Hf       1.63262461       1.63694005      10.70081232      -2.44440262       1.95347658      -0.55935575
Hf       3.60226609       7.68755224       6.26674690       0.63704310       0.44682338      -0.75827377
Hf       9.85050985       9.32067224       1.05684872      -3.83472425       0.08795417       1.84138771
Hf       0.99442985       2.70513353       2.76363015      -0.98700741       5.08682539       1.81168276
Hf       4.62957037      10.49747911       0.05087329      -0.33370926      -5.48036743      -0.01446765
Hf       2.35172848       2.43330237       5.73041124      -0.73445395      -1.76504785       0.56779947
Hf       9.46807586       5.85712957       2.01985810       4.87864881      -0.61225139      -0.98814764
Hf       7.90014847       7.55381949       7.50907104       4.25441065      -4.00008852      -0.52406956
Hf       4.76249717       1.85181340       2.96087418       1.70910440       0.52804849       1.51050983
Hf       6.62659868       4.41291151       1.05333701       0.07674775      -1.50132033       0.76301047
Hf       8.51012278       3.01695895       4.45310560       1.48176288      -0.97108610      -0.74179284
Hf       4.63665466       7.24416401       9.24729771       0.11341767       0.71435427       0.98960357
Hf       1.07527521      10.05573110       4.79186633      -0.97233474       0.46164569      -0.43858928
Hf       1.84088262       5.80053608       3.79866851      -2.79398845      -1.33827907      -2.10478747
Hf       1.86311972       8.06498224       0.39926224      -1.15293659      -1.61290131      -0.75309129
Hf      10.55148424       6.06350643      10.20660544       1.53317251       0.82322095      -0.88810965
Hf      10.58520649       5.49009053       6.68666511       0.71145821      -1.77684192      -1.24984678
Hf       8.13551295      10.51640543       9.49911513       1.90548958      -2.59387411       3.38512466
Hf       9.22391388       7.50251279       4.53522020      -0.18563872       5.85744579      -0.92269719
Hf       9.53949027       1.64262315       1.04394138      -0.15581680      -1.33826794      -1.89410899
Hf       8.55280893      10.90683874       6.19890429      -0.28519005      -1.20484052      -2.53318951
Hf       1.94694941       9.77358728       8.32946597      -1.00815304      -0.90980567       3.17639442
Hf       6.20289784       5.34646809       4.28146144       0.00954518       1.25146469      -0.58122068
Hf       4.51067842      10.79408818       5.98719933       1.82783275      -0.69251993      -1.91051404
Hf       5.84940493       1.92282850      10.19084305       0.01679763       1.46122884       0.82596553
Hf       5.46280612       2.66018780       6.84914157       2.27430654      -1.76725071      -2.40754393
O        0.97830259       2.80989265       7.43957365       2.41054689       1.11667570      -2.45270107
O        1.38445186       1.28013647       4.43100523       0.26240008       0.75911378       1.15489444
O        5.12417290       3.58232899       0.02678014      -0.13636201      -1.50147038      -0.28522953
O        0.97799669       0.42705104       9.00672142       1.12666616      -1.35258341      -1.07290458
O        5.25256322       8.76441504       5.10235420      -3.06052994       0.04954694       1.93180506
O        7.81877406       6.06210856       0.85107221      -0.40217285      -0.96070288       0.79075352
O        9.60413372      11.03814520      10.83322774      -0.92580147       0.00297216      -0.71365274
O        2.73502662      10.01643582       3.72743526       0.22621576      -0.72344878       1.36649630
O        5.58590432       7.15288792       2.87886432       0.93183077      -2.86130225      -0.16563102
O        5.45176815       4.02990560       2.80044437       0.03897746      -0.04868551      -1.95003099
O        5.93740156       9.35078471       2.00983168       2.34205178       1.55228538      -1.51290273
O       10.86389735       7.04436172       1.05884483      -1.30203779      -1.42282745      -2.73435851
O        5.46307103       6.00172079       0.15405184       0.34372190       0.86185999       2.13167235
O        4.55415053       0.77858239       1.43322252      -1.00747833      -0.70048255      -1.84995693
O        8.07552571       4.65289067       3.22417231       0.07932279      -0.40996349      -0.77444833
O        4.61005691       1.83007157       4.98735973      -2.76895241       1.06283056       2.86518694
O        6.08876663       7.35658001       7.80253850      -3.96653919      -0.88277600       1.49190592
O        6.60174256       0.13797122      10.50001215      -1.22660889      -0.38358915       0.21965792
O        4.76839631       5.47681953       5.37562743      -1.58727815       0.68072930       1.81976175
O       10.58927080       0.04544600       6.49050216      -0.34515437       0.84831268      -0.47813827
O        2.87873048       7.27772398       4.48808322       0.63631877       1.12263976      -0.34715511
O       10.92107253       2.23043811      10.03900992      -0.11691961      -0.67913652       0.52690467
O        2.36979131       3.16178921       1.29116456       1.49556322      -0.99777037       1.58862803
O        7.44336594       2.58290581       0.42850645       0.37287645       0.60139482      -0.56654290
O        0.61555189       1.40578171       1.55878134      -1.46774483      -3.94389505      -5.78247567
O        5.37009828      10.92550704       3.76633612      -4.21047726      -1.01923323       2.36437272
O        8.26275654       0.92550883       4.56947206       0.34195985       1.98252576       2.37565572
O        5.79465117       8.65110988      10.39978572      -1.11215847      -1.11509018       0.24115169
O        9.77766359       3.66239328       5.90792044      -1.27074271      -0.25670394      -0.54533115
O        6.58711546       1.50934935       2.85144029       1.32300484       4.04427560      -1.37571985
O        9.00599710       6.29950326       8.68949336      -1.32299558       1.31773906      -0.17029512
O        3.01847633       0.83669370       6.91266317       0.59043063       0.25299814      -2.01730718
O        3.85420357       0.78790138      10.00869297       0.75758623       1.40363454       0.50393627
O        0.20041064       5.31156245       8.42452490       2.36134946      -1.14418767       0.64534524
O        7.62773317       6.50526499       5.25710647      -0.32709171       0.14963672       0.96363094
O        6.25963450       0.25605999       6.56297121      -0.30272736       0.61921899       0.28948085
O       10.74102007       9.13848116       3.98491489       2.40629064       0.11889082       1.50739677
O        3.67395129       8.78483153       1.17318464      -1.08743484       0.53319464       0.26795924
O        0.04239169       4.42834456       2.43953328       0.67480901      -0.20631851       1.03479750
O        9.71035669       2.29985152       2.76593949      -0.36091573       1.54427585       2.36445401
O        2.97609742       6.79530305       7.92910188       1.64572684       0.13800677      -0.97548979
O        9.91474566       7.25194884       6.47448430      -1.66364067       1.77250629      -0.95411484
O        8.30080191       9.40681571       7.67855070      -0.53732996       0.90190233       0.84619474
O        1.13470319       5.58288977       5.61026583      -0.01078944      -0.59993345       2.36741169
O        8.46275099       8.72303246      10.92315072      -1.06987054       0.13803242      -2.12779148
O        8.84052032       0.69723764       8.24947766      -0.10788052       1.19170981      -1.14414974
O        1.70153119       9.08561021       6.51079580      -0.34357517      -0.47037136      -2.05555022
O        3.16097803       9.27267154       9.91113420      -0.07538294      -0.70470675       0.46836139
O        6.62063867       2.05819415       8.42398109      -2.43499986       2.00158278      -0.36236900
O        9.83653875       4.67146811       0.11496038      -0.56786587       0.60150581       0.94091177
O        2.25697800       3.78174007       4.05975638       1.26922126      -0.44298239       1.20901499
O        3.97476740       5.43606441       9.68306183       0.57217595      -1.40358047      -2.50147591
O        2.13436796       3.45753202      10.16702626       1.77036006      -0.41022965      -2.94447330
O        8.87872885      11.04903344       2.13407150       1.45358014       0.17254623      -2.81044612
O        2.35991684       6.21182996       1.70838245       1.62431811      -0.00646973       1.74584363
O        8.89591920       8.00196469       2.38308986      -1.30817240      -2.17845624       0.79233658
O        0.53453981       9.19944907       1.35940469       5.38024081       1.06800595      -1.01736065
O        1.90946664       5.82761223      10.51072045      -1.50566754       0.99299861      -0.36839540
O        0.74802207       8.24818031       9.48115148       1.22075630       1.39079131       0.91316018
O        6.69342473       3.32177650       5.27972301       0.09158773       1.22036878       1.55842727
O       10.54082114       6.33553419       3.99989687       0.74848039      -1.47043301      -1.76222917
O        8.45588240       9.57616709       4.47122275      -2.08676532       0.50581649       3.35165282
O        3.88012667       9.46974541       7.45365216       0.92058703      -0.87560044      -0.96032690
O        3.87681777       3.46799274       7.64040293       0.25945627      -0.34399040      -1.53245033
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2723.16690151 stress="0.05592857867021998 0.011375600313590596 0.011355544921705053 0.011375600313590596 0.043401738464563674 -0.0012482319889310421 0.011355544921705053 -0.0012482319889310421 0.016629693551948252" free_energy=-2723.16690151 pbc="T T T" config_type=quench 
Hf      10.88489376       1.00071875       8.27779773      -0.01237615       4.19051354       0.16768945
Hf       3.80946856       9.23815666       3.37689759       1.29204830      -1.18279622      -4.52595387
Hf       7.15071287      10.59126769       3.27161763       1.63219511       1.58110335      -1.27276500
Hf       6.79153264       7.65658851       1.12356748       2.43597672      -2.15671034       2.31088488
Hf       3.55049032       4.88409233       0.77166915      -2.19109029       1.61611671      -2.51156149
Hf       2.86925177       4.84117926       8.24665782      -0.15092169       1.75615434       1.69432533
Hf       1.83172968       2.05908807      10.79790235      -2.69627460      -0.60097437      -1.28726767
Hf       2.97906420       7.31486221       5.61754650      -0.46515019       0.06089822       2.33876907
Hf       9.93795222       9.52511730       1.23107313      -0.94315358       0.13294854      -1.51511253
Hf       0.84247554       2.32039297       2.73351579      -2.86008419       0.78660096       2.70389328
Hf       4.83219749      10.00782248       0.22802305      -3.52467089      -0.89058025       2.19988896
Hf       2.23373956       2.32829810       5.84342149      -1.16933201      -0.36096268      -1.92729411
Hf       9.99238265       5.52487532       1.57420762      -3.07467551       1.25341909       1.19031019
Hf       7.95838473       7.25660428       7.24848711       1.91579438      -0.09748653       1.43774982
Hf       4.50054393       1.76113555       2.69785419       3.11936927       0.14028108       0.84025383
Hf       6.60625338       4.26022366       1.60868340       2.06671834      -0.29276893      -0.95451643
Hf       8.73102644       3.10162247       4.41853718       1.32981599       2.22893044      -0.08502172
Hf       4.59567795       7.51019921       9.09497874       0.70070766      -0.98381675      -1.72973943
Hf       0.82650356      10.41396542       5.49525736      -1.00795655      -1.10375100      -0.31275638
Hf       1.42195074       5.46036638       3.63707476      -1.94786704      -0.56703922      -0.56608784
Hf       1.60060911       8.25178477       0.23581144       0.21149007       0.28410517      -1.13522924
Hf      10.88113013       6.45857319       9.72623048       1.32864258      -1.51901636      -0.19553787
Hf      10.99471253       5.68980562       6.50449036      -0.21409056      -1.03358030      -0.15355709
Hf       7.80082418       9.90078134       9.67064888       1.96318475       2.19817128       2.51349784
Hf       9.57718131       8.23694730       4.32031853       0.26741483      -1.84482366      -2.13112787
Hf       9.09389443       1.68924219       1.01357011      -0.26346347      -1.49950603      -0.17603692
Hf       8.30329829      11.08734805       6.58884121       0.69931373       0.25370592      -0.83509639
Hf       2.41330985       9.94764453       8.02135164      -0.45663176      -2.35113948       5.00458479
Hf       5.97216214       5.86620197       4.48975266       0.51687013      -0.32207784      -1.68010356
Hf       4.58096599      10.23986185       5.98595708       1.41554468       2.04870533       1.15708309
Hf       5.65555388       1.77454295      10.27101931       0.22727521       0.50043854       2.80978456
Hf       5.46149600       2.63638800       6.33183942       1.46704967      -1.09049826       0.18922094
O        0.80977982       2.39151537       7.09407084      -0.14672923      -0.42431799       0.73336859
O        0.88082680       1.09700316       4.91010350       1.72601754       1.75785737      -2.75576547
O        5.42913673       2.67320922       1.01152590      -4.32178902       0.98606717       1.32320083
O        1.28816378       0.15910425       9.03259664       1.84473203      -1.55538388      -0.10539039
O        4.64067698       8.31422119       5.12407382      -0.05796918       1.97416773      -0.80715529
O        7.98227062       5.97170518       1.12021838      -1.58764973       1.13965794      -0.42329771
O        8.70103360       0.25387739      10.78524837       1.33163485      -0.87426136       0.11659849
O        2.60320223       9.86421126       4.68986961       2.70740311      -0.09771684      -0.93041551
O        5.78266274       7.21534266       2.83811175       0.24186459      -1.99504804       1.12459549
O        5.45247802       4.25348870       3.28778566       1.76818194       0.51177226      -1.70260896
O        6.24543892       9.40930777       2.00356300      -0.37716595       0.81268417      -2.33604338
O       10.65145874       7.61566244       0.45706899       0.91434086      -2.39651407       1.07966450
O        5.32602905       5.46727862       0.43958729       2.08928487       0.11220437       1.98396823
O        4.43884427      10.95622786       2.17895247      -1.74060186       1.42465419      -0.87072609
O        8.64026196       4.19341738       2.48261274      -2.02692699      -1.93968914       0.99079580
O        4.33545413       1.94731396       4.78263143      -0.70941657       0.22767314       0.12869892
O        6.36166243       7.08305043       8.21424546       0.15436231       0.06476941      -0.05182381
O        6.24535951      10.96859061      10.29357097      -0.98288424       0.26582091      -0.21385195
O        4.60092997       5.91102818       5.71126288      -2.07726389       0.42980009       0.10950600
O       10.40521268      10.62199928       6.66893072      -0.58860204       1.26396284       1.06966058
O        2.10973033       7.49931331       3.78081727       2.04314232      -0.59463442       1.04246877
O        0.16069828       2.43336824       9.70734181       0.98184865      -1.85372538      -0.16605373
O        2.72658534       2.37991192       2.04970632      -0.11545121      -0.51890004      -1.98665440
O        7.48763955       2.66534563       0.28052024       1.58373748       0.05229546      -0.56771524
O        0.10600438       1.39008986       0.98026815       1.36045393       2.36187607       1.33792514
O        5.47692283      10.76755985       4.31677938      -0.85861152      -2.66004309       0.04439967
O        8.62730230       1.58121694       5.60371558      -0.12424819       0.26158679       0.05049201
O        5.73375212       8.31009557      10.63789751       1.84441787      -0.13047170       1.35438849
O       10.44612764       4.61513554       5.00360895      -1.69206290      -1.59716476       2.17238682
O        6.78553165       1.44461904       2.83992715       0.36467685      -0.50220791       0.59668786
O        9.65048997       6.16493134       8.00334400      -1.52089894       1.17758543       1.26811042
O        2.83296003       0.18705978       6.59364660       0.79638999       0.22769154       1.09478428
O        3.57091203       1.08392254      10.59129523       2.19820381      -0.29797642      -0.30690136
O        0.90566859       5.14033148       8.51224996      -0.22312166       1.55123369      -1.25540050
O        7.66141233       6.61455627       5.49021216      -0.86508763       0.42449710      -1.03957695
O        6.19584720       0.64305135       6.48359892      -0.59338337      -0.77824532       0.53199310
O       10.93360444       9.56951854       4.17879072      -0.34345646      -1.11255410      -2.44763099
O        3.24654559       8.85918173       1.37577565       1.46057933       0.08569671       0.67508749
O        0.09211270       4.17088170       2.33326866       3.33458802      -0.29023845      -0.33862176
O       10.09592241       2.24466412       3.49083975       0.02788816      -1.32749604      -1.59063801
O        3.02370091       6.90142061       7.98446522      -0.97717041       0.81445973      -3.43585803
O       10.34118569       7.36811492       5.85560719      -0.53437139       0.31038595       1.40660885
O        8.16121367       9.25773832       7.85674167      -0.62747278      -1.40603893      -1.39848971
O        1.77131581       5.76062312       5.60900258      -0.75720022      -0.65192313       1.62431214
O        8.44433793       8.66294725      11.06712582      -1.16695360       1.11972410      -1.91486573
O        8.93232445       0.64109311       8.31303103      -1.48769174      -0.36715911       0.55758016
O        1.31723926       8.81795510       6.88376075       2.75589374       0.96734740      -0.87439709
O        3.84305153       9.29355988       9.79861401      -4.06036673       0.68572656       1.24449656
O        5.92949277       2.31009342       8.59281375      -0.80556639       1.69221479      -3.39023055
O       10.33294800       4.94124207      10.84787350       0.36740335       1.69478093      -0.68256780
O        1.84637744       3.54970503       4.25204474      -0.35463192      -1.14823088       0.60159642
O        4.26068784       5.56780994       9.31077522       0.89765509      -1.67190479       1.11273257
O        2.55519509       3.87441980      10.43733681       0.24111800      -2.39978745      -0.46979771
O        9.10439836       0.01942616       2.14415468      -1.08932551       0.11372452       0.50862731
O        3.03378842       5.18571172       2.54977135      -1.08025896       0.62327135       0.32078856
O        8.66490593       8.48143506       2.38235355       0.38736395      -0.46148392       1.51676891
O        0.74571440       9.86568876       0.76515566      -1.91174329       1.19734139       1.97624734
O        2.08163129       6.30095677      10.98748917       0.59533451       0.09653494       1.24336791
O        0.77284076       8.50507781       9.55929119       1.05914874      -1.69047873      -0.51928353
O        6.77571394       3.75897559       5.42110953      -0.07156888       0.14640658       0.49015880
O       10.36947232       6.43241329       3.47116301       1.54422888       1.34914927      -2.64563867
O        8.38699603       9.81327665       4.68651307      -2.11412432       0.96731819       2.13764292
O        4.60556475       9.26868299       7.75892922      -0.75707982       0.68266537      -3.52704556
O        3.60331085       3.50301989       6.80227893       0.51527882       0.03442614       1.62156526
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2725.45316285 stress="0.0693925779384335 0.011797953418245261 0.009573351945643372 0.011797953418245261 0.06410642868369584 0.0017509309670236328 0.009573351945643372 0.0017509309670236328 0.04427017699495819" free_energy=-2725.45316285 pbc="T T T" config_type=quench 
Hf      10.83898814       1.36593340       8.45370435      -1.10697296       0.59544158       0.31136421
Hf       3.99629441       8.60686915       3.53630929       0.64406820       4.01434988      -0.19795342
Hf       6.96333287      10.78982805       3.19342483      -0.15078955       0.22203086       1.29236181
Hf       6.39118787       7.60279142       1.21524977       4.62135056       0.48367436       0.70891655
Hf       3.90482672       4.93248178       0.38821783      -1.24554710       1.38025066      -0.03091798
Hf       2.89092995       4.65604239       8.50914911       2.88319782      -0.38708396       1.85660884
Hf       1.83407712       1.61336528      11.04946974       0.90501415       1.15226715       0.73394756
Hf       2.95405569       6.91094442       5.97919434      -2.11375035       2.20582199      -2.51354373
Hf       9.79905742       9.19486339       0.77649409      -1.19146986      -0.57441835       0.64312169
Hf       0.54802407       2.69260383       2.89391861      -2.36014217      -2.75936466       2.51677603
Hf       4.77523357      10.32435655       0.24841578      -1.92726611      -0.62300490      -0.09849804
Hf       2.21765261       2.31685172       6.05842880       0.26341982      -2.22571448      -2.12011928
Hf       9.88279481       5.30673996       1.47018514       0.64081421       4.09559203       1.70609083
Hf       8.20858091       7.60246364       6.93546853      -2.43783152      -0.25089961       3.18509691
Hf       4.55004701       2.21307426       2.55712589      -1.02786318      -0.30126401       3.34071602
Hf       7.27648507       4.23427069       1.31403145      -3.65517693       1.59062866       2.44297861
Hf       8.10072782       3.35995793       4.51866453       1.49145761       0.76650353       0.80342519
Hf       5.12819544       7.49478571       8.71204347      -2.21668120      -0.40556000       0.98918198
Hf       0.88706904      10.23204636       5.14685541      -0.72376224       0.15087604      -0.52484567
Hf       1.95929395       5.34512610       3.41127296       0.80188223      -0.54261905       3.28599841
Hf       1.98697889       8.35562121       0.26709863      -1.48714940       0.78351191      -0.03236009
Hf       0.14311972       6.15919515       9.74633142      -0.68634000       1.69573827       2.28032497
Hf      10.73512016       5.66238325       6.69281916      -2.23725954      -0.31000139      -2.20799568
Hf       7.82154158      10.39039731       9.53804997       1.61552868      -0.77350761      -2.39264863
Hf       9.33458302       7.86505800       4.02386318      -0.69745310       2.10867668      -0.46172200
Hf       8.98968623       1.24944087       0.98363725      -1.09389932      -0.04008494       3.01408339
Hf       8.40663778       0.05885839       6.36903829       0.37872426      -0.15325825      -1.49182113
Hf       1.88840803       9.70982576       8.43736105       4.91681900      -4.49751858      -1.44653474
Hf       5.82213685       5.98192509       4.56042520       3.11673036      -1.81898638       0.46145708
Hf       4.12651657      10.46312361       6.10524633       2.12919600      -0.69557428      -0.13799855
Hf       5.61916384       2.18087527      10.46013128      -0.45082033      -1.96040850      -0.29240075
Hf       5.78654921       2.62968780       6.67317552      -1.91039321      -0.26684211      -0.47074912
O        0.69530551       2.54824953       7.27896535       0.79489305       0.55036453      -0.29918056
O        1.00685514       0.95991308       4.77135087       1.32987735       2.51593870      -1.49819681
O        5.25488522       3.30401545       1.05727169      -0.33744007      -0.37135305      -1.40790166
O        1.11134635       0.21081671       9.08273251      -0.31174293       0.06456768       1.51593617
O        4.39918044       8.34030578       5.47333792      -0.13629458      -1.13774363       1.81734641
O        8.00023482       5.89835031       0.58238212       2.35208058      -1.18541835       1.11703553
O        9.32005245       0.09505160      10.64821661       0.48684282      -0.68967371      -0.34926642
O        2.86537151      10.17748086       4.31950947      -0.17732991      -1.27949697       0.77473652
O        5.92370271       7.65336148       3.32350636      -2.58608856      -1.28880794      -2.07062207
O        6.67744231       4.51472562       3.39061421      -1.44944753       1.27073837       0.39567753
O        6.17124778       9.76419687       1.59645061       0.35807112      -2.08887627       0.16075108
O       10.68966417       7.38335138       0.30915854       0.32151007      -0.42368437       0.68962862
O        5.75029636       5.66894706       0.92091570      -2.06190669       1.72544833       0.92604452
O        4.80265872       0.53939918       1.74525976       0.08209353       1.78714742       0.57382297
O        8.84096273       3.86843381       2.54707803       1.16397836       2.09492307      -4.25053229
O        4.41343478       2.20440516       5.01386518      -0.17185378       0.17254500      -0.38802923
O        6.53289340       6.68616539       7.73595092       0.45042079       1.73826680       0.31611720
O        6.29065566       0.17777022      10.20584814      -1.51288778       1.73016347       1.13816468
O        4.14711033       5.36415205       5.22681173      -0.86683867       1.57073060      -0.63444248
O       10.40506706       0.08950246       6.30700163      -0.51755788      -1.31727882       1.64349226
O        2.66404040       7.28143230       3.77166434      -1.52546020      -2.16627557      -0.75361832
O        0.22301151       2.24169923      10.25314463      -0.26344118      -0.06084867      -2.65775455
O        2.62262428       2.31060714       1.86524190      -2.14885735      -1.24486424      -0.34969462
O        7.63256155       2.75565304       0.13896478       0.18473027      -2.62210216      -1.40537254
O       10.77978531       1.59055648       1.40606706       1.97260572       0.52703719       1.01803830
O        5.50452036      10.69734037       4.53007537      -0.19177746      -1.05880481      -1.86002694
O        7.67410664       1.87774216       5.87698991      -1.12604008      -0.66609775       0.58188095
O        5.64488478       8.49341016      10.51196025      -0.34616819      -1.08595046      -0.04933813
O        9.50539369       4.73546756       5.50132332       0.34260059      -0.01551929       2.11809688
O        7.12312789       1.76217776       2.89900957      -0.75038859      -1.31948965      -0.51032944
O        9.63497017       6.43371052       8.50716433       1.23447113      -0.10908764      -1.79719984
O        2.38605031       0.23282822       6.81691736       0.53312928      -0.31315073      -0.28644111
O        3.69261560       1.06135366      10.62180268       1.77123018       0.12548442      -0.55175585
O        1.00710638       5.03220526       8.34866265      -0.85049498       0.04254087      -1.28287930
O        7.47895712       7.05597261       5.24976182       0.64973729       0.30494542      -0.58888256
O        5.51390111       0.35482768       6.95247584       0.46773674       2.18391360       0.78784071
O       10.60644904       9.50196972       3.94733682       0.99482486      -2.22518588       0.15980174
O        3.43634900       9.17054498       1.71888482       0.06017926      -1.75228482      -1.96455169
O        0.60310195       4.61393628       2.23888106       0.35484409      -1.56718099       0.43041097
O        9.59957136       2.37220428       4.06141649       3.81836133      -1.12254292      -0.78527802
O        3.38639785       6.36956167       7.66402290       1.47332835      -0.52680826       3.04992079
O        9.94119980       7.55701142       6.07943198       0.71514274      -0.62749234      -0.58348299
O        7.57253400       9.55453267       7.62708794       1.68939120      -0.84154551      -0.18652847
O        1.21447514       5.65616478       5.58159599       2.08028390       0.74391960      -0.93958549
O        8.31359629       8.84051199      10.56490485       0.53883950       0.20645789      -0.22329533
O        8.86595591       0.75733784       8.27416494      -0.52902396      -0.38933522       0.70833518
O        1.64367124       8.35318891       6.60786106      -0.12323625       2.73379634      -0.20648554
O        3.05655402       9.65887416      10.45356526      -1.12959179      -0.18124881      -1.24961424
O        5.52322443       3.09575211       8.88886779       1.00834908      -0.76663174      -0.70534085
O       10.76081477       4.75031559      11.01936782      -0.73703421      -0.21858268      -1.11657687
O        1.63860405       3.32678082       4.36761046       1.12329118       2.13384744       0.14647521
O        4.58693499       5.80144378       9.73024070      -1.20762641      -0.65409605       0.42943120
O        2.82397838       3.56597269      10.49558963       0.52260934      -0.35589509      -1.17151315
O        8.82335651      10.44721850       2.02385509      -0.36641673       3.33733248      -1.15844867
O        3.52963009       4.65770694       2.53244504      -0.46126054       1.12165220      -1.29369652
O        8.25977076       8.00719616       2.14167818       0.85681681      -0.36715937       0.34246797
O        0.64058495       9.78103657       0.77950375       0.16588183      -0.96475211      -0.87493973
O        2.08343325       6.15785915      10.76970069       1.80721269       0.37810720       2.45980538
O        1.46303609       7.90733228       9.22610148      -1.61382365       1.99508824       1.34277127
O        6.69553891       4.30003421       6.20013432      -0.96841655      -0.99904607      -1.86485694
O       10.18729957       6.28070911       3.49400058       0.57890611       0.43032991      -2.27695641
O        8.14869898       9.97093550       4.65858054      -0.35780046       0.59359963       1.04241700
O        3.95830936       9.25451363       8.15013583      -0.12232761      -0.42195647      -1.49027456
O        3.77178918       3.44967709       7.19618352      -3.02333142      -0.31187053       0.24410186
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2721.24187601 stress="0.06640915790349798 0.002058324274107396 -0.0029793602890151477 0.002058324274107396 0.06847810601880928 0.00748000309355157 -0.0029793602890151477 0.00748000309355157 0.05791915526370912" free_energy=-2721.24187601 pbc="T T T" config_type=quench 
Hf      10.48382424       0.84038690       8.13291693       2.05331696       0.65558696       3.83947509
Hf       4.51130310       8.52478087       3.02390396       1.87978984      -0.78791868      -0.94875035
Hf       6.68753593      11.04468889       2.79897398       2.31804601       0.13774453      -1.77491594
Hf       7.60357615       7.33967112       0.74764375      -0.46705554      -0.42069235      -0.09913568
Hf       4.30244363       5.37320347       0.39242387       0.90785407      -0.82938329       4.30029926
Hf       2.59309528       5.08446664       8.88586490      -0.57924039      -3.89927424      -0.68043699
Hf       1.58574387       1.81908203      10.90648286       4.46114150      -1.69673295      -3.20903104
Hf       3.00447346       7.83773060       6.29512339      -1.77787866      -1.14390823      -1.49870706
Hf       9.78739421       9.86435488       0.64723084      -4.57910785      -1.64989721      -1.15921335
Hf       0.60348582       2.50149552       2.60752034       0.24874529      -1.16069696      -0.73183610
Hf       4.53855808      10.14805994       0.36544357      -0.34627454      -0.33019085      -0.86109407
Hf       2.11909785       2.56704856       5.76636053       1.42115106       2.08786967       4.04613762
Hf      10.16167871       5.55163747       2.18802321      -0.60464075       1.69952042      -2.79009020
Hf       7.90946657       6.71239082       7.53871988      -1.49868324       1.23295517      -1.07617409
Hf       4.35840744       2.35077135       2.93353145      -0.28472956       0.74058034      -0.17539164
Hf       6.96882303       3.64091503       1.85772875       2.82948637       1.00263360      -1.60119683
Hf       8.28449470       3.33629052       5.36469154       3.43214473       2.08063851      -1.35464894
Hf       4.68230415       7.42822656       8.89931295       1.65878680       2.85723353       1.61225862
Hf       0.69946034      10.82927895       4.91800774       0.25363088       0.29227892       1.45697534
Hf       2.58170199       5.44421246       3.99470839       0.07831329       1.64704614       2.39662566
Hf       1.46120714       7.74587370       0.89408847      -0.89552586       2.92417546      -1.11990529
Hf      10.42888209       6.24527165       9.35046748       0.24675322       2.74340334       5.54883358
Hf      10.95636315       5.34286585       6.22748227       1.29818206       0.19969143      -1.36153389
Hf       7.54693180       9.78643554       8.97860917       1.24383241       0.91083289       2.92112245
Hf       9.91318352       8.15990644       3.98161011      -1.39245223       0.61721261      -3.49435079
Hf       9.11851174       1.78728846      11.03744899      -0.95557258      -0.70292607       0.70894152
Hf       8.29176349       0.23311279       5.88204233      -1.83403738      -1.08050694      -1.62187213
Hf       2.87940436      10.36111834       8.69504594      -1.18067588       0.42228058       1.24670537
Hf       6.03827499       5.28140966       4.54538813      -2.45261215       6.03609121      -0.83724002
Hf       4.31057813      10.65927923       5.84310949       1.57876846      -3.64307722      -0.99365270
Hf       5.47077933       1.96508545      10.51799690       0.43954442      -3.01534775       1.64271158
Hf       5.32114835       2.20745281       7.03071318      -2.97329238      -0.03381807      -1.65462303
O        1.01612292       1.86172086       7.26420363       0.92598426       0.24965327      -2.38257437
O        0.08664486       1.34153779       4.02355662       1.51114371       0.10547513      -0.29465523
O        5.04933075       3.27318678       0.99872653      -1.38856326       1.41524406      -1.58861699
O        0.99205154       0.31271890       9.31742855       1.89682693      -0.12007321      -0.05348864
O        3.97483049       8.72113542       4.82965912      -1.04800805       0.73489957       2.79879020
O        8.46687127       5.33157819       1.39280695      -3.99038508       1.84105408      -0.43991862
O        9.60660445      10.77611332      10.04760549      -0.50488371       1.01811387      -0.13748406
O        2.63046665       0.47051126       5.12386944      -1.38824977       1.11187014      -0.62733014
O        6.07254251       7.07525692       3.59185913      -0.12310005      -1.95028511       2.09664613
O        5.01482097       4.50765566       3.04015629      -1.32608202      -2.42054623       0.07286184
O        6.11896996       9.20560001       1.88958885      -0.55220540       0.82454350      -1.68304675
O        0.19528458       7.18918931       2.51722326       0.84522148      -0.02705164      -2.09449360
O        6.02274409       6.08361047       1.11502779      -1.31384680      -0.51405640      -2.10499604
O        5.07153919       0.81877370       1.31090405      -0.38323634      -1.94030271      -0.16882811
O        7.49609716       4.35451241       3.62275744       1.19334193      -1.00293121       2.15192720
O        4.69982428       2.48931805       5.03951792      -0.98540561      -1.21331586      -0.66876020
O        5.85254932       7.03950035       7.55181894       1.71985918      -1.50512203      -1.18496681
O        5.94405745      10.89346900       9.96503504       0.60528462       0.87675094       0.31860360
O        3.94688219       5.71453156       5.29688192       1.10972146       0.75992804      -1.11003448
O       10.30339135       0.36941280       6.17907649      -0.12540561      -2.22495833      -0.63561443
O        1.46333377       6.76286780       5.09655770       0.98596553       1.01786555       0.31836407
O       10.06590680       2.30901501       9.29259154      -0.75530852       0.60439265       0.98820562
O        2.43818962       1.93417192       1.84604066      -1.27875276      -0.11394105      -1.80302727
O        7.25951064       2.56107956       0.00329267      -1.23211865      -0.21543956      -1.01771564
O       11.02929683       1.48301373       0.55630863       0.43898938       0.89284459       3.08054570
O        5.07057274      10.58153894       3.73009160      -0.72267232       1.20337240       0.74785902
O        8.42689455       1.65838431       4.44262911       0.00985407      -1.92954956       0.54758523
O        6.10067198       8.21594845      10.15344436      -0.17118926      -0.04417487       0.18435292
O       10.19699299       3.50441909       6.08141598      -1.47633054       1.70121056      -0.60101630
O        6.33388529       1.97812175       2.88630516       0.39059563       0.52193496       0.40863143
O        8.14328501       6.09583249       9.27895566       1.79011876      -0.42614584       0.22012013
O        4.13802938       0.48714302       7.70227520      -0.11307923       1.35006127      -2.00093176
O        3.41267516       0.43514444      10.33797043      -0.52777351       1.81244662       0.72253155
O        0.62740437       5.15239177       8.49888477       1.04631947      -0.95731863      -1.20539148
O        7.75622302       5.28361915       6.10857988      -1.42426471      -0.49673060      -0.36510596
O        6.24812036      10.62214056       6.07877420       1.15581580       2.46305768       0.01511191
O        0.25750495       9.34900597       3.74715466       0.89680143       1.51541182       1.93818055
O        3.07298451       9.45158871       1.72988747       2.23216552      -0.79438483      -0.84894550
O        0.30155653       4.35402768       2.82913132       1.84746571      -1.31618090       1.20693697
O        9.05416752       2.85985458       1.64139567       0.49302551       0.02818452       0.14964642
O        2.91745662       6.77834562       8.01128956       0.04935849       0.33928531       0.01324472
O       10.10928627       6.85186754       7.40252795      -1.17748945      -1.11288260      -0.71344913
O        7.92227561       8.79292893       7.39992294       0.33546769      -0.70826928       0.54807315
O        1.70450997       4.58759299       5.97404151      -1.65480699      -1.71395354      -0.63150310
O        8.75304807       8.34520481      10.50454740      -0.60379187       1.16263945       0.48384367
O        8.42837384       0.33128246       8.14388403      -1.00859064      -0.62556470      -2.91214238
O        1.93941649       9.45435901       6.70105362      -0.49638820       0.91770051       0.02087475
O        3.34523919       9.01594210      10.14915702       0.80754163       0.24769617      -1.69225382
O        5.59040781       2.63011355       8.76844757       0.71363920       1.35349668       2.95055967
O       10.58118151       5.40471036       0.14473762       0.78932677       1.16941935       0.03765743
O        2.32080639       3.34386787       3.82496848       0.60983057      -0.62182846      -0.24240824
O        4.55007578       5.48287195       9.64307001       0.14321834       0.07267768      -1.04105903
O        2.42496316       3.67544368      10.52405287      -0.07634660      -0.90468110      -0.84061171
O        8.20832278       0.07208318       1.22137394       0.75146042       0.42231522       0.39935249
O        3.49275688       6.97883945       2.49996570      -2.56685867      -3.18883107       0.13806956
O        8.92596547       8.23190454       2.03657672       0.24816356      -0.64829966       0.78114533
O        0.43280967       9.67086059       0.91946941       3.43638113      -1.46060278       0.84361724
O        2.61046779       6.31830362       0.03578623       0.41653480      -0.34883620      -0.37427933
O        0.59233645       7.79889594      10.08659098      -0.90217799      -2.09579645       0.90434670
O        7.23775749       2.30091250       6.49406807      -1.13013178      -0.94030483       1.91220230
O        9.98332069       6.20611177       4.48379210      -0.41925778       0.11463118       0.60459060
O        8.67223281      10.00683492       4.19347725      -0.68209241      -0.38619321       1.82561730
O        4.33590198       9.09054889       7.45560884      -1.67939974      -0.28018278       0.71858171
O        3.70320449       3.64309296       7.22035931      -0.69493802      -1.49284608       0.63968607
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2731.43002632 stress="0.049660916066963504 0.006440698207696629 -0.005774518345786612 0.006440698207696629 0.06057100923214271 -0.0030520482676612533 -0.005774518345786612 -0.0030520482676612533 0.04760328335830876" free_energy=-2731.43002632 pbc="T T T" config_type=quench 
Hf      10.91070456       0.52300168       8.35227244       1.18251228      -0.31058242       1.64311638
Hf       3.90945584       8.60381617       3.03544464       0.02200728      -0.06755364      -0.27756679
Hf       7.23767551      10.96872090       2.93909925      -1.59798168      -1.43567936      -0.78153932
Hf       6.55963666       7.78108891       1.04247809      -0.00739306       1.12523894       1.51027642
Hf       4.02690994       4.76053128       0.48746114       0.33879522       2.61751453       0.11490141
Hf       2.42165938       4.61274912       8.60777329       0.12259344       1.38411119      -1.29142151
Hf       1.80731419       1.87680203       0.13348895       1.11335301      -0.07748527      -0.01966028
Hf       3.01215445       7.47293614       5.91547247      -0.11526845      -0.77216585       0.32956013
Hf       9.27158124       9.67190946       0.56870537       0.47332518       4.33941342       2.49645370
Hf       1.00778982       2.35047367       3.19149748       1.16546763      -1.30833519       2.46595331
Hf       4.44175729      10.56848321       0.47352336       0.97619075      -1.75974745       1.40936332
Hf       2.68726451       1.92807563       6.06560861      -1.93245401       0.41404363      -2.30234468
Hf      10.03166960       5.61073667       1.80654623      -0.59750607      -1.08471304       2.08363085
Hf       7.92238324       7.19999236       7.13901146      -0.06422050      -1.89373704       2.05982279
Hf       5.19875235       2.23617408       3.09236035      -0.77964009      -2.38392984       1.31666817
Hf       7.19493494       4.34700070       1.19189870      -2.50218949       3.18554294       0.81339268
Hf       8.49418490       3.51980193       4.33562096       1.11319546       2.45310485      -0.23585811
Hf       4.69129969       7.54295313       9.31990861      -0.10910522      -1.82446127      -0.03851794
Hf       0.91171023      10.03505091       5.57169486      -0.99038101       1.76140851      -5.09308081
Hf       2.10522850       5.26722542       3.52204396       0.36483351      -0.17891175       0.82704854
Hf       1.14697575       8.05478355       1.04763314       2.58861054      -0.16109240       1.44571325
Hf      10.14571950       5.47631126       9.59596557       1.89381490       1.62171106      -2.54433733
Hf      10.94232230       5.84502285       6.48854181      -2.29510435      -0.21178757      -2.45979924
Hf       7.64282356      10.27032887       9.03159564       2.62279497      -2.52716485      -1.70567226
Hf       9.17186243       8.39133125       4.22679264       1.88886069      -0.56124486      -0.84502679
Hf       9.58365669       2.07344593       0.40810039       1.80846063       0.60482729      -0.54318551
Hf       8.77999693       0.82360642       6.02102666       0.45007867       1.46943238      -2.08239193
Hf       1.54174883       8.27000611       8.57240103      -1.06069477      -0.71458501       3.30620419
Hf       5.97776093       6.26223918       4.57869019      -1.02390841       0.22611939      -1.31629418
Hf       5.07562016      10.05319084       6.11923787      -0.45718704       1.68256673      -0.99744030
Hf       5.84465164       2.00621245       9.93531011       1.03410217       1.28403711       2.49686313
Hf       5.46304337       3.69342732       6.66828038       1.23322073      -0.15467427      -1.67149334
O        1.00004842       1.55770215       7.11664817       0.82090884      -0.69691673       0.52772101
O        1.79286870       0.94755211       4.48851418      -1.22777858      -1.04103478       1.59845304
O        4.35127294       3.09734269      10.79595633       2.32652254      -3.28274134      -1.72025503
O        1.03115411      10.08052490       8.87751070      -1.43913683       2.36504903      -0.70947712
O        4.93485499       8.10628630       5.47150898      -1.16981241      -0.36706663      -1.27613491
O        8.03061131       6.20281120       1.17223229       1.72314934      -0.86214897      -0.27773599
O        9.45373100      10.90595926       9.90587619      -1.40223181      -0.82940251       2.11153452
O        2.66169663       9.25915740       4.66927052       1.91168976      -1.85670473       0.12537798
O        5.34126950       7.02037464       2.81472681      -0.79733322       1.91477623      -1.14564290
O        7.17958286       5.20742700       3.46941670       0.71759700      -2.29394300       0.25572399
O        5.76992201       9.44904879       2.25327090      -1.76265275       0.50821086      -1.01476864
O       10.84709043       6.72334960       0.45410187       0.00661289      -0.53581029      -1.24995799
O        5.76829422       6.22885592       0.23812411      -1.62082510      -3.08771431       0.19912340
O        5.45597663       0.85037578       1.56088175       0.17753346       0.58234823       0.27805098
O        8.77819975       3.71364033       1.90781508       2.56653375      -1.22063821       1.21833468
O        4.91791910       2.75253265       5.02417217      -0.27861123       0.73244922       0.84626456
O        6.39907023       7.30968417       8.58867058      -0.23463720       0.17265836      -0.68491810
O        6.22459069      11.04562003      10.18956548      -1.30945191       2.51518447      -0.11904875
O        3.82518585       5.74595592       4.65540338       0.10967458       1.38590686       1.28744502
O       10.27656167      10.54893942       6.47242377       0.25135373       1.81572311       0.34885474
O        2.32581727       7.16432531       2.63829292       0.29248138       1.86401625      -0.72766850
O        0.19103711       1.73913093      10.13181661      -2.02673046      -1.43551289      -0.47361040
O        2.54974347       1.73626333       2.02367693      -0.04771972       1.60148751      -0.06946310
O        7.60287161       3.18401254      10.68971137      -2.92522088      -2.49752543       0.24718560
O        0.08132065       1.78962812       1.58465579      -1.22765196       0.50203764      -2.67921901
O        5.31536484      10.99605241       4.33728673       2.31892144      -0.64393203      -0.54433962
O        7.83097919       2.84432456       5.92353765      -2.43012415      -1.60319221       2.08764462
O        5.07239491       8.66897734      10.89816698       0.03841596       0.92834828      -0.13060312
O        9.99525169       4.67851675       5.23039520       0.04621516       0.77495951       1.40244312
O        7.12427672       2.13634497       3.40293031      -0.90511151      -1.48130024      -0.96632936
O        8.92682696       5.69833988       8.14680783      -0.45455675       0.13647035      -0.59723214
O        3.93158632       0.50637003       6.29389847      -1.16174812      -0.48741348       1.89114572
O        2.97390426       0.29798828      10.71752139      -0.17027765       2.01790021      -0.74822045
O        0.26951771       4.48217142       8.27418705       1.02263638       2.42955307      -0.69603224
O        7.42535008       7.39732669       5.19211869       0.45688999       2.62102303      -1.11565186
O        6.46508834      10.58829668       7.37365096       1.41834257      -0.16759355      -0.13524323
O       10.99051016       9.33553337       4.02277343      -0.34439738       0.31930708       2.51910043
O        3.05224091       9.51136369       1.44944720       0.38357371      -0.87468521       1.86915804
O        0.36595818       4.32680491       2.77902810      -1.12640688       0.69174116      -0.21811779
O        9.71909710       2.07856821       4.53084633       1.48367567      -3.14126803       0.42383581
O        2.59241295       6.56210006       7.92434880      -0.93193506      -0.94852842      -2.47803241
O        9.64688162       7.31300961       5.87312943       1.64843638       0.01356722       1.20587659
O        8.61751847       8.65399847       8.14908696      -1.46403962       2.62575494       0.21877783
O        1.24349275       6.27941221       5.02083907       0.06248687       0.51101462       2.76002372
O        7.83258577       8.87624368      10.80336996      -2.07363559      -1.21510231      -1.72094788
O        8.98256151       1.12579240       7.94154604      -0.60193641      -0.54360631      -0.80429937
O        1.29411035       8.54129079       6.66585841       0.83846862      -1.36251850      -1.41209080
O        2.13967396       7.81888935      10.56312856       0.08914816       0.30874554      -1.19438776
O        5.91313758       2.53554245       8.16720711      -0.09001874      -0.03582798       0.23578361
O        9.95370461       4.00777113      10.79488658       0.26766417       0.10625648       1.30070856
O        2.12678184       3.41434015       4.54510378       0.51799258       0.86052501      -0.18830732
O        3.91346372       5.66773524       9.72355982      -0.76957038      -1.43425767       0.31505273
O        1.99599510       3.58617759      10.06406486       0.40789560      -1.40383763       2.84078221
O        8.87408929       0.58300358       1.61895818      -1.97941896      -1.71652261      -1.22012664
O        5.20306569       3.82234380       2.09096606       1.00611662       1.89039367      -2.07596401
O        8.04332994       9.02414025       2.30611020       2.45081848       0.03534875      -0.47232937
O       11.06639751       9.57815376       1.13455424       1.17569203      -0.95388321      -0.56863928
O        2.46849958       4.78323889       1.58350217       1.47346480      -0.09973186      -0.61003494
O       10.96381577       7.30340405       8.60693535       0.87594718      -1.76821897       0.51534700
O        6.41891081       5.46506991       6.41616062      -1.68418328      -2.05606679       0.59436171
O       10.15310592       6.97418601       3.14117678      -1.06403788      -0.13131642      -0.96890256
O        8.36377237      10.37284908       4.42007977      -0.69249474       1.29608781       1.79558158
O        3.93964673       8.51194340       7.75207652      -0.76122950       1.61808246      -0.56802843
O        3.44665100       3.59658943       7.20839999       0.42887409       0.18981542       0.44873026
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.98447157 stress="0.05999038808343596 -0.01322438514264457 0.013721473097655628 -0.01322438514264457 0.04637448448904492 0.007237380816485823 0.013721473097655628 0.007237380816485823 0.01664493052375465" free_energy=-2715.98447157 pbc="T T T" config_type=quench 
Hf      10.43923806       1.46490135       8.47505953      -4.85804735      -3.29170537       4.03627413
Hf       5.10736764       7.51945833       2.61101672      -1.51185565      -2.43442964       2.87618887
Hf       7.05068182       9.98263525       2.76860893       3.39869818       1.32006981      -0.58322994
Hf       7.21800588       7.15877328       0.10122831       1.41346746      -1.54565688       1.18464111
Hf       3.53781246       5.23873907       0.59214962       2.50478597      -0.12096612       2.16890469
Hf       2.65157591       4.71299365       8.18072447      -0.01912364      -0.31775828       2.66087379
Hf       1.97702556       2.16962437      10.83715164      -1.00958807      -2.85528608       3.55406503
Hf       2.00198198       7.91352876       6.66971401      -4.80044254      -2.86416623       0.76385282
Hf      10.13145451       9.77959849       0.79362801      -3.74458619       1.18074504       2.19905388
Hf       1.18649062       2.43507422       3.06513092       0.40522730      -0.14780907      -1.59420514
Hf       4.61061006      10.29418532       0.08191200       1.06350996       1.01854068       0.36211779
Hf       1.75513001       2.55730749       6.16819847      -0.10799870       1.07638723      -3.35422554
Hf      10.52749449       5.52475769       2.09198516      -2.65065665      -0.90013142      -1.86176156
Hf       7.82467342       7.36242761       7.99317586       0.19998894      -3.25275509      -1.60268832
Hf       4.81152153       1.88647590       2.21808791      -1.78380771      -2.52016201       1.06555248
Hf       6.98021043       4.11489135       1.37803390      -5.37178005      -1.80532261      -2.68952632
Hf       8.95400297       1.91224104       3.82201513      -1.83325143      -3.38975489      -1.95795200
Hf       4.66670637       7.22827177       9.19669422      -0.42471047      -0.14605556      -1.89067857
Hf       0.82619566      10.80426066       6.05593030       0.50926491       1.76753807      -1.09467262
Hf       2.44730201       5.81789238       3.94153965      -1.90991320       0.67659511       4.52902714
Hf       2.07784079       8.48872895       1.62612401       0.82590431       0.19776518       0.92832882
Hf       0.02974859       6.91902604       9.60395345      -2.08791944      -2.69770805       0.64051427
Hf       9.84843477       4.79360631       5.11821956      -0.70953187       2.42197145       2.91095356
Hf       7.73524382      10.26098233       9.75156533      -0.02537826      -0.76815918      -2.81378227
Hf      10.58591081       8.17173348       3.79348902      -2.04300897       0.36854260       2.28302877
Hf       9.55942348       2.16242612       0.49641225      -2.85225445      -4.55330701      -0.10992882
Hf       7.79034181       0.05270790       6.53615542      -1.79347852      -1.08010739      -1.06824413
Hf       2.02158297       9.65819461       9.53832543      -0.36413214       1.80106621       0.72896975
Hf       6.06713955       6.12001028       5.40319364      -0.90132093      -2.35893750       1.26372119
Hf       4.06676869      10.39485948       4.82574776       0.83765730       0.75300016      -1.11734943
Hf       5.63551781       2.44318117       9.86954081       1.57359363      -1.47461920       2.10986983
Hf       5.24977215       2.43446787       6.02991557      -0.91672700      -0.23952819       0.20974129
O        0.71207278       1.40922845       7.34480773       3.82111962       0.72156472      -2.73198240
O        0.55692976       1.39113673       4.60382089      -0.31029820       1.24974688       0.10891116
O        5.28439178       3.99489833      10.92104521      -2.18570304       0.78854984       1.46776339
O        0.99911062       0.64274612       9.69373304      -0.17019014      -0.24582966       0.09845051
O        3.03388084       9.04083188       5.83374418       3.74675518       3.15371808      -1.73700297
O        8.10018145       5.49453771       1.40983980       3.35797456       4.59144208      -0.97528367
O        9.56785932      10.79732443      10.26371542      -0.10516745       0.47512828      -0.20074462
O        2.65910483       0.50617409       5.73377400      -0.92680432       0.33013697       0.30083428
O        6.50476160       6.60580042       3.61831060      -0.42888521       1.38587732      -1.59840992
O        5.25932351       3.62826338       2.57515052       0.43189745       2.18339276      -1.12605747
O        5.77495898       8.87849149       1.36888985       0.23713177       0.99313270       0.78959787
O        0.92037755       6.87398524       2.88260407      -0.74145504      -0.75066220      -3.48114430
O        5.65985488       6.13540223       1.18077043      -0.87166692       1.08507849      -1.04500993
O        2.76625494       1.59082250       2.83910320       1.81392408       0.01753513      -0.94279622
O        7.81707729       2.69321674       2.22283988       1.70284189      -3.18897983       3.27026630
O        4.86106626       1.34880813       4.06116979       0.05178584      -1.05550863       2.76995949
O        6.93415442       6.11203506       9.50488297      -0.67694323       0.97660370       0.39687050
O        6.18335117       0.30186798      10.06115517      -0.52791370      -0.83802020       0.36013756
O        4.04961355       6.56576250       4.66704737       0.94372284       0.39512789       0.37097775
O        9.56762362       0.97930692       6.15534511      -0.20267521      -1.86005593       0.62634011
O        0.83027585       6.77427331       5.18078138       0.18294022       1.15850787       1.18285678
O       10.11145887       2.72325768       9.84663603       1.41461410       0.59880603      -0.93846649
O        1.96100193       4.05279826       0.81036174       0.48833437      -0.40533053       0.44628721
O        7.46132836       2.85598810      10.75688720       0.59689842      -0.70253761       0.41719239
O        0.60269154       1.41506494       1.37111222      -1.74090066       1.76855165      -1.07105992
O        5.64313193       9.26359125       3.99690465       0.79249020       0.70805397      -0.04763915
O        7.47259237       0.76768715       4.38266620       1.22685872      -0.92773230       0.52310494
O        5.93619886       8.35582503      10.22655187      -2.36533233       1.98799157      -1.36319777
O        8.62491144       3.21127974       5.04005197       0.83072015       3.35951232       1.55659728
O        6.10599408       0.36943790       1.49592174      -1.37895252      -1.10964795       1.33388795
O        9.79730101       6.93581664       7.99613675       1.43748492       0.26077578       1.72098534
O        3.90285327      10.11800668       9.34876538       0.14286153       0.29639848       1.76123440
O        3.79620134       1.52064479       0.33972530       1.14694518      -0.78221919      -1.11544194
O        1.07439229       5.33840224       9.14841295      -0.56128249       0.86857769      -0.30785587
O        5.42884483       6.67800756       7.32855751       0.08395108       1.76112498       2.09521659
O        5.52016990       0.30847277       6.47567268       2.17668743       0.69556703      -1.18217404
O        0.54085336       9.56919754       4.71158456      -0.47940761      -1.08754392       1.01187079
O        3.17888803       9.30224986       3.23886627      -0.08520176      -0.85350915      -1.82280865
O       10.73030688       4.20070927       3.65307184       2.57657960      -2.06540740      -1.77706706
O        9.85187395       3.52816547       1.53250937       3.09519457       4.23307172       1.62070391
O        2.67595463       6.18715945       7.04770604       1.42092217      -1.93823757      -0.56536782
O        7.91929438       6.39419331       5.98688765       0.90021641      -0.12363904       1.43207152
O        7.40094537       9.24300437       7.54027725       1.03309609       2.55854141       0.01385735
O        0.49603749       4.10244885       6.20822339      -0.49289157      -1.19347364       0.80719028
O        8.29385312       8.10743713       9.73920436       2.01979882       3.11332187       2.02063375
O        8.36878991       0.61194432       8.34018327      -0.44197617      -0.36058225       0.10748232
O        1.06606374       9.62080425       7.70044948      -0.86196436      -0.02144500      -0.51144217
O        2.54296163      10.14672517       0.64108934       1.69514243      -0.12838593      -1.41303576
O        5.45275948       2.63965968       8.03902983       1.88367702       0.13189613      -1.12138553
O       10.40049626       6.15461446       0.19426170       1.00309128       1.28444563      -1.29426602
O        2.34460664       3.91851447       4.20020044      -0.76464011      -1.73545032       0.03223168
O        3.58113472       5.68139233       9.89307292       0.73611798      -0.46437161      -4.96093130
O        2.70843309       2.91047918       9.37977544       0.87923757       2.37556930      -2.94513789
O        9.13850593       0.12926092       1.84517940       1.00549988       1.58964674      -1.02182623
O        3.29773333       6.35637109       2.35326718       1.11804356       0.60358500      -3.42653815
O        8.39639388       8.82539583       1.32089882      -0.07608789      -0.20463566      -2.65817969
O        0.10469382       9.16132085       2.27025888       2.09698722      -0.15005394      -1.63487032
O        3.14756930       7.55714593       0.16080702       0.63790530       0.36990028       1.22033258
O        0.73680016       8.53454471      10.78618750      -1.29887462       0.42074368      -0.97364928
O        6.06213111       4.11033843       5.44651913      -0.82163054      -0.21648820       0.54040665
O        9.45641943       6.28883461       3.52671573       1.21822933       0.61466992       1.03948941
O        8.88025334       9.32547574       3.66722655      -0.46718046      -0.82178001       1.36206425
O        2.74553977       8.03131530       8.60409297       0.20827221      -0.46003249       0.58486519
O        3.49797358       3.12709961       6.93514353      -2.18451017       0.76737052      -2.13733340
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.58164482 stress="0.04471319875721906 -0.004492962746145697 0.0024539536459075514 -0.004492962746145697 0.03244969021832327 0.002767080634210188 0.0024539536459075514 0.002767080634210188 0.06469727095271319" free_energy=-2713.58164482 pbc="T T T" config_type=quench 
Hf      10.50826638       0.90496627       8.86327536       0.26793940       1.92808311      -0.09675731
Hf       5.06034717       7.78233138       3.10424004      -2.52415712      -1.58101615      -0.84762079
Hf       7.31290131      10.36902070       2.80658876      -3.80247704       1.64972985      -0.59476943
Hf       7.51111946       7.47627369       0.49962329      -2.01098663      -2.13153221      -1.20713457
Hf       3.77224247       5.36852592       0.30906035       0.13855053       1.00356710       3.56365795
Hf       2.76550874       4.82754549       8.16989021      -1.03276116      -2.14838298       2.52653385
Hf       2.17654461       1.75010503      10.93799508      -0.47619919       1.73833813       0.57781472
Hf       1.77105045       7.97073637       6.37852467       2.11237673       1.57720876       2.89677250
Hf       9.96991262       9.43747222       0.76598750       2.00579152       2.12271459      -1.78313756
Hf       0.94166109       2.57647185       2.55009602       1.52523154      -1.89442252       0.84722140
Hf       4.84839995      10.39469587      11.10003957      -1.51774766       1.05257993       1.64164902
Hf       1.79835264       2.49705412       5.86613477       0.70454353       1.76549467       1.92957829
Hf      10.09372659       5.27027173       1.96982608       1.78092318       2.91952223       0.31221799
Hf       7.85809822       7.29159834       7.61202632       2.41261129      -0.72642574       2.04724936
Hf       4.23718538       2.23353174       2.28137182      -1.92842614      -6.61216053       0.69767212
Hf       6.84523276       4.08901535       1.23085654      -1.71861572       0.01428751       1.02707705
Hf       9.17480066       2.23753573       3.81402692       0.84703012       0.46793793       1.64799564
Hf       4.66473237       7.68241019       9.04450676      -0.48363223      -0.06322500      -2.81371522
Hf       0.42037295      10.89811544       6.05615189       5.61213892       2.66729764      -0.29415536
Hf       2.18739242       5.29369877       4.36770277       3.28789900       0.15276751      -2.31172679
Hf       1.88930684       7.99635668       1.60331565       1.12848357      -2.83874377       1.48870611
Hf       0.00534143       6.73905222       9.52633290      -0.12704964      -2.88924126       3.67944833
Hf      10.53186392       5.15047153       5.55874364      -5.23570533      -0.33280251      -1.41292579
Hf       7.45561961      10.26326190       9.26294213       2.32372140      -1.73520623       1.54199472
Hf       9.94901574       8.26541265       3.77768443       4.39358410      -3.74172932      -1.25060485
Hf       9.29017679       1.85114829       0.78856938       2.19745910      -2.03105475      -4.99761779
Hf       7.99350519      11.00734252       6.36189302      -1.85275657       2.20964519      -0.31076500
Hf       1.81476947       9.60738441       9.59068678       2.31369453      -0.81106316      -1.46982475
Hf       6.12480523       6.18189943       5.43061301      -0.26804753      -0.43661744      -2.45918553
Hf       4.54859428      10.93937806       5.08070623      -2.43733792      -0.48219800      -1.45485292
Hf       6.06010923       2.22404769       9.90607546      -1.59718068       4.47025698      -0.97651958
Hf       5.52132962       2.61686921       6.22265467      -2.87495198       1.51782881       1.78433837
O        0.41809427       1.73992044       7.32418209       0.36794063      -2.04424534      -1.39124613
O        0.11087252       1.61939682       4.18018548      -2.09428614       0.00168343       0.70337150
O        5.31608760       3.80605326      10.95808968      -0.93901251       0.08190871       1.02297277
O        1.20341018       0.25346464       9.89056054       0.32426385       0.99914467      -0.62412960
O        3.09256262       9.18469157       5.68731313      -0.37101805       0.36736178       0.32829323
O        8.08997887       5.58342626       1.30523873      -1.12429448      -0.62704856      -0.27984877
O        9.92553960      11.09953574      10.50281287      -2.38326318      -1.95842421       0.42529444
O        2.16059006       0.68638383       5.33874945       1.55274324      -1.46997532       0.68166303
O        6.65273547       6.72806235       3.50339632      -0.48217527      -0.54737973       2.67405432
O        4.72552323       3.89985894       2.51502010       3.83075692       4.79832519      -1.60025549
O        6.54276243       8.70439559       1.89317054       0.99543604       2.45892750      -1.23449832
O        0.52980418       6.51296341       2.53755755       0.46978943       2.67805998      -1.68877777
O        5.48676298       6.57704950       0.84428982      -0.11727434      -0.72676416      -1.03378388
O        2.52242285       1.09024731       1.93318914       1.08985919       1.33420745       0.33890730
O        7.89248181       2.46875627       2.06274995      -2.61539946       0.85580607       1.69936846
O        4.60059363       1.81234651       4.17626634       1.14782670      -3.13936629       3.43831045
O        7.91513122       7.12304058       9.56359819      -1.95911180      -3.15671235      -2.55051133
O        6.47080420       0.39895790      10.30189218       0.08216077      -2.14192334       1.15937053
O        4.29328014       6.65544457       4.85075027      -0.12584551       1.14125005      -1.41597369
O        9.84127839      10.75856697       6.80896403      -4.24727347       1.38955632       2.80999950
O        0.54841861       6.79576200       5.25443503       1.78463819       0.66597179      -0.06744591
O       10.01946091       2.37897779       9.85065258      -0.15695783       0.21738166       1.04621243
O        2.14479236       3.34835182       1.27337607       1.66546570       1.87483203      -2.53855795
O        7.59570013       3.08150621      10.86241074       1.22369158      -1.53732206      -0.84375903
O        0.23080235       1.21671183       1.20601819      -1.81340774       2.03180230      -0.74869845
O        5.69122182       9.63436459       4.13169261      -0.62311339       0.94806993       0.93156276
O        7.74539431       1.14367119       4.58634419       0.65604368      -2.84607041       0.79338204
O        5.90679571       8.84100393      10.24444565       1.16003445       0.67425464      -0.21395884
O        9.23932183       3.49113432       5.14817308       0.31124918       0.21848903       0.17343884
O        5.78101407       0.52239766       2.06613404      -0.20312706      -1.13226885      -1.13534798
O       10.35195419       7.38636748       7.95674984      -2.53869782       0.58593513      -1.87642101
O        3.85613604       9.53873252       9.06107543      -0.90856385       0.84840944       1.02941369
O        4.13474892       1.28916034      10.77946752       1.36687546      -0.97500783      -0.06270479
O        0.99673186       5.51108861       8.57415255       0.64035650      -0.79754795       0.56395127
O        5.90004075       7.18090809       7.27500678      -0.35364439       0.60593764       1.45550483
O        5.95050062       0.59136311       6.29411584      -2.03286620      -1.08258826      -0.66300969
O       10.85665555       9.52045642       5.05148725       0.01006668      -3.90204452      -2.48181181
O        3.25220225       8.70897372       2.81414090      -0.10089149      -0.77821634      -0.37976471
O        0.55094332       4.50850504       3.64473264      -1.42655962      -1.61305785       0.97363981
O        9.95313158       3.18213483       2.08326886       3.35966683       1.80703872       0.63123754
O        2.86027388       5.16758291       6.36751680       0.29419538       2.03491872      -4.17049349
O        8.04540414       5.88391071       6.14635190       0.71886384       2.51882541       2.47586638
O        7.30858976       9.45199946       7.44412968       0.95025636      -1.07061557      -0.27528677
O        0.70722429       4.25822144       6.53075923       1.12518139      -2.53570652      -1.19212143
O        8.58027573       8.92357172      10.38435700       0.12851229       3.46195649       2.48749936
O        7.68822413       0.93766121       8.13972087       2.05091854      -2.56279966      -0.58190779
O        1.04317152       9.78113098       7.67607542       0.75344862      -0.98774010      -0.33348649
O        3.16915418       9.74874216       0.48780702      -2.15914606      -1.21369882      -1.32045508
O        5.84976259       2.98593712       8.15560377       0.09515624      -0.68176841      -1.36556477
O       10.34299641       5.47587041       0.02352279       0.94466534       1.42012337      -0.73105018
O        2.61917499       3.28985597       4.03075898      -1.23490941       0.78436784       1.23263252
O        4.30047595       5.82737953       9.31712820      -0.61841575      -1.56109001       1.12128348
O        2.42709389       3.07888209       9.47143362      -0.06290933       0.79450789       1.94003871
O        8.87033289      11.10516730       1.77699280      -0.04301780      -1.25528235      -0.01672271
O        3.25033277       6.10518958       2.22667581      -0.38495863       0.50578990       0.36475128
O        9.21610960       7.70728297       1.49462917       0.63348447       2.39882238       1.57646528
O        0.31979120       9.12204945       2.27977558      -2.67414942       0.25862164      -0.43130976
O        2.28027086       6.65016678      11.01738549       0.52660727       0.93786463      -0.13346199
O        0.40802209       8.53257582      10.58650195       0.13945173       1.01235420       0.72084896
O        5.86859473       4.33321688       5.51303707      -0.09103670      -2.05495973      -0.01898232
O        9.51458561       5.79051755       3.95092995      -0.55660533       3.08705354      -1.93972081
O        8.41773118       9.28826132       4.04618726      -0.56904244       0.67828658       0.93654758
O        2.65802164       7.35842417       8.18031594       0.07247350       1.74888443      -1.35839698
O        3.27855531       2.83888538       7.20857504       1.37494853      -0.62854428      -2.96503075
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.62765019 stress="0.07110553075797323 0.0014395083850670554 -0.003928176674340348 0.0014395083850670554 0.0871973354474753 0.00699177348774855 -0.003928176674340348 0.00699177348774855 0.08109515566712233" free_energy=-2710.62765019 pbc="T T T" config_type=quench 
Hf      10.54591432       1.04262260       8.33783406       1.18909614      -1.14078996      -0.63751633
Hf       4.96504576       8.04456830       3.24566611      -1.29436485       1.44159963      -0.84475951
Hf       7.37449012      10.98797212       2.89417186      -1.49004895      -2.39711951      -0.84727982
Hf       6.81438476       7.30217302       0.41559855      -0.71702015       0.92596159       2.04731087
Hf       3.79047526       4.90217293       0.64725716      -1.14845819       0.10156590       0.82837956
Hf       2.95025141       4.78552390       8.13440643      -4.74701468      -3.97993918      -3.06714462
Hf       2.19013372       1.92199344      10.64042833       3.44768131       0.02709132      -2.28101003
Hf       1.83708333       7.94229124       6.24946802       2.69849148       0.65278634      -0.73625201
Hf      10.05580263       9.54583681       0.34503519      -1.41638140       0.69585431      -1.26580724
Hf       0.62187333       2.82889529       2.37265658       1.67348285      -0.86460466      -0.79846742
Hf       4.76364934      10.37832780       0.78648941      -1.41109560       1.76540637      -0.97049604
Hf       1.67559888       2.51953348       5.50588613      -0.72057652       1.62949407       2.28863523
Hf       9.66493746       5.72690986       2.06981725       1.32823206      -3.10183734       1.69317603
Hf       8.36691465       6.67583185       8.65768657       0.01036842       2.73638829      -2.81321543
Hf       4.13872959       2.14639693       2.85020737       0.53110011       0.45770578       0.51070399
Hf       6.91985665       3.77501244       1.78456037       0.58859173       2.43841057       1.34147489
Hf       9.02870650       2.43735657       4.16909841       2.08716647       4.30297761       0.14548689
Hf       4.87684431       7.39126439       8.57264584       1.16254268      -0.32438642      -0.66846572
Hf       0.42772504      10.73395599       5.42048940      -1.02588380       3.62875539       2.27521819
Hf       2.48898272       5.52796384       4.29576398       0.43418289      -1.59457489       0.79657892
Hf       1.82406825       8.09980713       1.39101788       0.86256937      -1.19917387      -2.19034839
Hf       0.60943772       6.24564752       9.89549456      -5.33531390      -2.23415660      -1.68649575
Hf      10.09903037       5.79759307       5.97966574       0.01695993      -2.25627595      -2.07014344
Hf       7.28021937      10.00444339       9.45354017       0.42866128      -0.66980605       0.64134293
Hf      10.24417574       8.58963370       3.24034622      -2.54902263      -1.72396005       2.69089911
Hf       9.48825088       1.97558960       0.01656090       1.43089130      -0.54291991       1.50391515
Hf       7.80896523      10.53232576       6.60249575      -0.65345200       3.37651111      -2.56692533
Hf       2.35590574       9.87623423       8.83582545       1.66706874       1.82609386       1.53506131
Hf       6.29727045       6.02472675       5.17580804      -0.02554454      -3.54526872       1.90845819
Hf       4.12371862      10.37902623       5.57489745       3.28048384       3.60141108      -8.15443149
Hf       5.97795509       2.11692247      10.32668033      -2.77698637      -1.03609405      -3.04712781
Hf       5.20151276       2.30189939       6.52525963       2.56812839       3.73040842      -1.68802865
O        0.38819195       1.59276629       6.62049194       1.35169471       0.21844664       1.13268955
O        0.19414507       1.48630807       3.89030692      -0.88196603       1.00727963       0.36153748
O        5.42045197       3.78047749       0.25944364      -0.11877173       0.82936941       0.60255191
O        1.30910554       0.42983744       9.26576841      -0.20096551       1.64429924       0.43254978
O        3.52495676       8.65586685       4.80623985      -0.95467453      -0.77585547       1.23290173
O        7.90214724       5.60825894       1.03683431      -2.11072548       0.58403262      -0.72829979
O        9.63718720      10.89794050       9.92154505       1.38403677       1.02243827       2.44538272
O        2.50301279       0.45641998       5.77068242      -2.77941767      -0.89574725      -1.91471395
O        6.58062874       7.39352186       3.90196779       1.54540283      -0.34621875      -0.23029449
O        5.09791758       4.12789677       2.80417223       1.82631891      -1.57635524      -2.66658967
O        6.21638777       9.09485567       1.77685507      -0.31908556       1.32831355      -0.89105253
O        0.13504454       6.81828290       2.26334153       1.36946880       4.36988863      -1.18128456
O        5.11005096       6.95187937       1.21873349       1.04568227      -2.14781373      -0.78610114
O        3.60598384       0.62652822       1.80145371      -1.63623714       0.74120077       0.57117309
O        8.16434762       4.59898773       3.37748639      -1.59668641      -2.35358546      -2.05566781
O        4.46132707       1.51532390       4.62752039       0.24860344      -0.43994371      -0.28476668
O        6.58252389       6.41651739       9.61219913       1.08517862       1.26386651       0.59505904
O        6.52701082       0.08313593      10.85647573      -0.37335714       0.33709303      -1.42635387
O        4.39286245       6.19272703       4.35509421      -0.14715437      -0.13582770      -1.38295476
O        9.63814377       0.48208805       6.65214345      -2.64140993      -2.96357466      -2.08389379
O        0.88812947       6.67844553       5.25724642      -1.58518732      -0.62988040      -0.46983488
O       10.35965617       2.63076122       9.40422391      -1.67025885      -1.61637887      -0.14236741
O        2.63786606       3.40811413       1.37598425       0.86821999       0.05564886      -1.42246598
O        7.75322669       2.80194443      10.94958398      -0.38330016       0.74193950       1.43528205
O        0.53445684       2.12856801       0.43270126      -2.57800994      -0.52514627       2.35291505
O        5.99180034       9.98053218       4.39770127      -0.77658490      -0.22352537      -1.25900421
O        7.73798357       1.01572927       4.38731664       0.98610963       1.68059646      -0.26351831
O        5.46132883       8.88474372       9.92258526       1.93612441      -1.35378776      -0.52999906
O        9.63547478       3.90951404       5.32617022      -0.10276678       0.23928150       0.73471429
O        5.92830117       1.09792240       1.97454984       1.93076898       1.34914445       1.46994988
O       10.25903277       6.48931167       8.19965035       0.30804227      -0.04156465      -0.38939594
O        3.94901570      10.16235993       7.27676531      -1.85124920      -2.61197624       8.81986512
O        4.10358380       1.38069656      10.56286253       1.48126586      -0.39908231       0.27111838
O        1.04820695       4.67695516       8.93774175       2.44981975       2.35237669      -1.20327963
O        5.54978875       6.85637270       6.75927645      -0.62130751       0.88819394       2.35538874
O        6.15013008       0.61878326       6.35682117       0.13350761      -1.53050087       1.33123129
O        1.01496009       9.09065163       4.61512665      -1.10769122      -0.42892223      -0.08762942
O        3.57196424       9.25406622       1.87330909      -1.79168036      -3.38498113       1.47777088
O        0.32003878       4.49289438       2.98409540      -1.18382476       2.75117915       0.90960117
O        9.60027868       3.08111912       1.93370096      -0.30032045      -1.41242722       0.32391954
O        3.01289353       5.99132539       6.31233418      -1.07082692       1.96351084       1.26148317
O        8.21502753       6.48849228       6.65774391       0.89180069      -1.38990428       0.56329246
O        7.24436261       8.93278774       7.52954551       0.26631468       0.79070784       1.39584588
O        1.07413937       4.38637751       6.38964284      -0.26258592      -1.05872109      -2.44728114
O        8.67975673       8.53995112       9.77252997      -0.77430090      -2.09002202       1.48216963
O        7.93613519       0.36321043       8.42427010      -1.46144907      -0.26078401      -1.65653998
O        0.58934378       9.90731060       7.19275856       1.83944372      -2.06497252      -0.18781864
O        3.30699923       9.95265696      10.58397146      -1.79658305      -0.05523378      -2.28272286
O        5.64658943       2.81952442       8.45882641      -0.04095021      -1.43529163       0.52772787
O       10.61625465       5.14515442      11.06434053      -1.16966541       1.94699466       1.93470520
O        2.50251318       3.35670357       3.80602705      -0.41140313       0.64871122      -0.10664109
O        4.27482888       5.62517461       9.16881567       0.23414554       1.92400035       1.22242410
O        2.87262230       3.49956283       9.74709805       0.84325523      -0.08795520       0.83216347
O        8.77868192       0.49301184       1.37012321       0.38514234      -1.02368255       0.77591527
O        2.78911061       6.40650719       2.08382678      -0.43110076      -0.41687613       1.27182908
O        8.64278923       8.41132677       1.75379612       3.06571090      -0.02413176      -1.65743753
O        0.20040186       9.66515383       1.99813793       0.39787442      -0.46606260      -1.38229835
O        2.10274389       6.94616773      10.61554466       4.69790986      -0.20891610       5.49646873
O        0.49953609       8.64998404      10.76579444      -0.70697853       0.13248922       0.24959304
O        6.46455852       3.86235162       5.57957133      -1.99390157      -0.36011438       0.92150151
O        9.44355696       6.82066411       4.06102217       1.37615725      -0.80401198       0.98422116
O        9.17654652       9.92531279       4.25096743       0.85355497      -0.02531755       0.12464516
O        2.45039076       7.95824223       8.58976121       0.68048383      -0.73893412      -3.89852208
O        3.29097504       3.07340437       6.36858367       2.25580470       0.76550951       3.24641590
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2718.85838388 stress="0.052198730354860015 0.0009137795677413996 0.005665800450556668 0.0009137795677413996 0.045057968854865474 -0.0016643389345355252 0.005665800450556668 -0.0016643389345355252 0.068796743179889" free_energy=-2718.85838388 pbc="T T T" config_type=quench 
Hf      10.38283351       0.62632317       8.52755239      -2.74031843       0.28939146      -0.14743673
Hf       4.51019336       7.27498701       3.18904785       1.36595496       1.95679297      -0.02657978
Hf       7.16688789      10.68998861       2.64440731      -3.20367255       2.05142628      -4.45817486
Hf       6.93793571       7.62031810       0.67052525      -0.62546251      -1.85637661      -1.33937307
Hf       4.02796392       5.03849904       0.50888763      -2.26089234       1.09474119       0.63451789
Hf       2.60583568       4.99028697       8.00245819       1.30953092      -2.95745811       0.42524425
Hf       2.13415103       1.95723464      10.51835489      -1.87369669       1.69244270       1.10424744
Hf       2.30450230       8.22994409       6.17004329      -0.20092666      -0.86505594      -1.48722065
Hf       9.90326517       8.78824505       0.23029974       0.79910261       3.73901129       0.38606687
Hf       0.94569762       2.93083580       2.58329245       2.73384477      -2.04832664       0.43885499
Hf       4.49941364      10.23948309       0.41528910      -3.19558928      -1.63743386       1.42992935
Hf       2.13673850       2.39806373       6.03776094      -0.73385662      -2.06195831      -1.53205242
Hf       9.82192209       5.55885849       1.98783550       1.06633796       1.32916219      -1.97938928
Hf       7.85499226       7.45768170       7.91153132       0.46993608      -3.54712228       3.27383064
Hf       4.30211774       2.33206640       2.82202903      -0.51888886      -1.55321730      -0.34057902
Hf       6.95629345       3.91829555       1.74120456      -1.45864015      -2.36382431      -1.25403924
Hf       8.95515691       3.05525978       4.08727260       4.56822931      -2.71258614       5.96230578
Hf       4.93814788       7.29913692       8.96633783      -0.21019161      -1.18726568       0.77522595
Hf       0.31602446      11.05239031       5.29524514      -0.11935073      -3.16624563      -1.43279173
Hf       2.69633514       5.26828906       4.78663053       0.75695200       1.14310752      -1.75991098
Hf       1.78224581       8.01990135       1.14273817      -2.99833624       0.15005039      -1.78118230
Hf       0.10352410       6.20662570       9.76509557       0.34419317      -0.21343165       2.78248724
Hf      10.57220596       5.56977539       6.17737795      -1.30065641      -1.94826889      -1.52844894
Hf       7.59424928      10.47387190       9.47091813       1.31069273      -4.09906920       0.98715729
Hf      10.15729285       8.28261389       3.53421122       1.43812452       3.46083300       0.12654501
Hf       9.31060772       1.60589900       0.60307730       3.38169967      -0.95974597      -1.83600993
Hf       7.70770560      10.75442192       5.69022737       2.81104671      -1.13293684       1.55171016
Hf       2.30811753      10.17654140       8.67847549      -0.66896106      -1.48680220       0.92324869
Hf       6.64850200       5.84019768       5.42208809      -0.68313121       1.84561465      -1.96737441
Hf       4.39766706      10.79342718       5.51471772      -3.23464616       0.11498366      -1.79423484
Hf       5.77686090       2.00653801      10.29389520      -1.15885158       2.60873247      -2.01497328
Hf       5.66322364       2.60616568       6.74208510      -4.96422650      -5.52136442      -1.06233471
O        0.32891303       1.12893279       6.79515909       0.88879978       1.75174017       2.19736336
O        0.22438672       2.04939943       4.34779743       0.74634343      -2.36352407      -0.77110852
O        5.65744491       3.83883472      10.93157945      -1.90615198       0.27007492       1.82524220
O        0.93429944       0.51201602       9.40762178       3.17721749      -0.36519375       1.16673364
O        4.06129031       8.30345557       5.02128381      -2.91315951       2.25629460       0.86317643
O        7.71283366       5.45103772       0.99492880       1.18381432       0.52631241       1.36722213
O        9.61130787      10.22604770       9.83064739       0.43715619       1.32727285      -1.18868367
O        2.23408778      10.95633283       5.05759875       1.74440180       1.44971725       0.34221384
O        6.38595618       7.69278816       3.98268142      -0.62851876      -3.48405024       0.08941416
O        4.87163772       4.13614323       2.16842033       0.60432846      -0.23693315      -0.04120353
O        6.17194377       9.23149045       1.64398458      -0.16268626       2.05755386      -0.52273923
O        0.06899833       7.18245768       2.26669907      -0.42766988      -4.05076981      -1.02044199
O        5.19053189       6.79919185       1.14880836      -1.77010830      -2.70826480       0.81198891
O        3.75701147       0.90946243       1.51371777       0.59240133       1.23538834       0.92465066
O        7.78276657       4.40786909       3.70290448      -2.61658614       2.69501590      -1.17415871
O        3.98766486       1.79350349       5.39617055       2.31497605      -1.67991817      -2.07596746
O        6.71418100       6.65468627       9.85205589      -2.25580582       1.05503331      -2.84325780
O        6.11917900       0.00798888      10.64475043       0.52422788       1.38020722       0.16993237
O        4.71808683       5.68936288       4.50890224      -0.59550820      -1.16033143       1.01695679
O        9.53945550       9.98915251       6.05868016      -0.90681777       2.60082342      -1.34503205
O        1.26126191       6.60596781       5.30727211      -0.97867685       0.05578174      -0.53115141
O        9.88739405       1.98428957       9.77025496      -0.37738945      -0.69589234       0.45391797
O        2.39621168       3.63187206       0.76832749       2.11398388      -1.03756952       0.42073562
O        7.64105471       2.48660884       0.30479211      -2.28329043      -0.33949627      -1.05735891
O        0.52282152       1.80725544       1.11847474      -1.06686500      -1.00604011      -2.18510129
O        5.60287775      10.69257730       3.83176298      -0.53835949       0.66427350       2.61036679
O        8.07254260       1.39331045       4.81275111      -0.28162950      -1.08718734       0.12198807
O        4.88167003       8.69038173      10.43647032       1.99995219      -1.79743994      -2.46212511
O        9.77801991       3.67060675       5.99339358       0.70112192       3.64751243      -1.55563515
O        6.14677998       1.94943936       2.56933813       1.12234710      -0.01893300       0.25599772
O        9.47645783       6.44431374       9.11568924      -0.91591042       1.73156674      -1.47837676
O        3.37623081      11.05684060       7.45216899       0.60984288       0.39846270      -1.01344488
O        3.86176304       1.01207105      10.02837004      -0.20661244       0.94999600       0.66528883
O        0.79162102       5.78058055       7.92425672      -1.73998208       0.93278514       0.71370758
O        6.06015266       6.81104311       6.99525695      -0.73162384       1.60175348       2.90245914
O        5.90733719       0.24939845       6.53919462       1.22740057       0.92044061       0.04003101
O        0.60819758       9.17125285       4.41617031      -1.92469632      -1.05001202      -0.59433045
O        3.24701454       8.62495465       2.02011668       4.08797118       0.95111123       2.49804012
O       10.92342474       4.18285480       3.21367860      -4.12085747       4.91879267      -0.10464748
O        9.12116830       2.64900966       2.23667613      -0.29952030       0.66059171      -0.48737665
O        3.10139089       6.31974547       6.68483372       1.17832638      -0.21919434       0.21005202
O        8.34861989       6.22585471       6.46493050       2.48278444       0.26153902       0.09065653
O        7.58766360       9.30698283       7.62939906      -1.41566725      -0.54680199      -0.07523191
O        1.49040592       4.23476541       6.21511742      -1.03439559      -0.01033152      -1.01425943
O        7.78838891       8.67125325      10.33058180       1.43789420       0.32303738       0.51861704
O        8.02126345       0.42134762       8.07359702       1.83575084       4.16310852      -2.71810550
O        0.89474936       9.51524683       6.86788106       2.27898888       0.22591551       2.90129651
O        2.69609055       9.50384076      10.87733929      -0.61717032       2.07993455      -1.19602628
O        5.46829772       2.92430788       8.49839549       1.27802787      -1.86634795       4.57882734
O       10.39532533       4.95145198       0.22971415       0.47554701       1.84650688       1.48316309
O        2.55305281       3.28671280       3.86434962       0.82884165       0.20315155       0.77720440
O        4.08507112       5.48089361       9.37036115      -0.54062274       1.62155763       0.60455708
O        1.74012293       3.37388182       9.23800382       1.27639607      -0.32141376      -0.30520781
O        8.77950976      10.87814047       1.06792345      -1.25244462       0.69777490       0.56310923
O        2.84138155       5.98402883       2.63440489       0.79513552       0.29441429       2.13795783
O        8.78018342       7.62410783       1.51330080       1.26572093       0.01834536       0.62217078
O        0.06678774       9.38898869       1.71874309      -1.58299811      -0.01049922      -2.08493998
O        1.96241790       6.36144473       0.06660035       0.94715900      -0.59731497      -1.13704469
O        0.38265669       8.24869714      10.28612280      -1.31380417      -2.24722689       0.30944687
O        6.60010033       4.00811557       6.31825653       2.43756712       4.31214014      -2.57566675
O        9.75640560       6.68237599       4.45518313       0.54087155      -1.91845190       0.71001446
O        8.16808315       9.62518300       3.59441327       3.86707681      -1.74224007       3.96784896
O        3.23255017       8.47446628       8.18914343       0.13404898      -1.02425594      -1.03630461
O        3.61555419       3.44808152       6.90318801       0.06375548       1.34190685       0.60331309
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.66255817 stress="0.03926909913251931 0.01881940882082306 0.00035921251909956723 0.01881940882082306 0.05672989541228987 -0.0032862931412461667 0.00035921251909956723 -0.0032862931412461667 0.04507133492182837" free_energy=-2717.66255817 pbc="T T T" config_type=quench 
Hf      10.28156311       1.58653760       8.04771547      -2.54769005      -2.24343843       2.62230137
Hf       4.59879279       7.90918288       2.96440689       1.11331540      -3.10833547       0.38741699
Hf       6.99159951      10.75947045       2.76571379      -2.57373040       1.94893920      -2.46396135
Hf       6.89952269       7.32259007      11.05381784       0.91809524      -1.50699216       2.41718338
Hf       3.57561801       5.05714368       1.24668001       0.95222705       0.90499362      -0.82570312
Hf       2.34062886       4.67762872       8.36007361       6.52004974      -1.85619571      -1.75087850
Hf       1.53975861       1.92208686      10.98678296      -0.23055371       0.63063609      -0.71062495
Hf       2.41026720       8.06428137       6.04971361       0.16268072      -1.10723794       1.86182029
Hf       9.57070236       9.72635711       0.44150876       0.00165974       0.28007351      -0.18617418
Hf       0.84289618       2.40019424       3.08497450      -0.98131384       0.55281174      -1.53182522
Hf       4.47046478       9.54405296       0.27892411      -1.04457160       3.02818626       2.94417719
Hf       2.41087388       2.38943240       5.93582298       3.99896269      -4.99556673       1.28596889
Hf       9.68878103       5.65166373       2.13345327      -3.95341353      -0.52203912       5.02019321
Hf       7.99543054       7.29018148       7.91950631      -0.09983825       0.97598746       0.04926763
Hf       4.39863307       2.15299628       2.72088703       1.17880589      -2.36026522       0.43431264
Hf       6.91649356       3.59870939       1.61766006       2.08868061       0.21712544       1.53138023
Hf       9.06719960       3.03381486       4.43291736      -5.80907734       1.13965021      -1.37697509
Hf       4.67677234       6.98350588       8.38982642       0.70561351       3.37367106      -4.38872970
Hf       0.68706582      10.62326330       5.80183420       0.21852838       1.37711518      -2.01938111
Hf       3.02659439       5.17196955       4.78927131       0.26970390       0.59540438       1.58320938
Hf       1.44149852       8.06223816       0.68192133       0.76032679       1.95924040       2.38081459
Hf      10.54713380       6.35299145       9.93695966       0.09584641      -0.91630967       0.87600915
Hf      10.25438677       5.80049076       5.75919116       1.46363093      -0.16982492      -1.76118213
Hf       7.58631405      10.52880739       9.21315759       1.95533260       0.67032192      -2.23250818
Hf      10.23525262       8.71301981       3.39350102       2.24716758      -2.29641128      -0.91085243
Hf       9.28126155       1.93398898       0.32866356      -1.78254779      -0.42741588       2.38123986
Hf       8.23564163      10.68380102       5.93289918      -0.51768804       1.83475111      -1.28773766
Hf       2.87404205      10.71921138       8.83670026      -2.39501723       0.22994641      -0.69311244
Hf       6.58117800       5.49720604       4.89329569       3.33126405       1.46804161      -2.31397045
Hf       4.71006018      10.67662831       5.62462113      -3.28939771       1.40631141      -0.73450533
Hf       5.43357458       1.85307520      10.18056028       1.25343988       0.38791384       1.07761002
Hf       6.02455581       2.39880859       6.73267592      -1.54851511       2.35128719       0.97097451
O        0.66441397       1.68526775       6.79095139       0.42016859      -0.42944935       0.73352609
O        0.46884271       0.95845335       4.17408363      -0.67587234       0.47824062       0.36624884
O        5.22312430       2.88394584       0.75260731      -2.52817298       0.33208528      -0.84663528
O        1.03757162       0.58904577       9.72073388       0.53326658      -1.12092917      -3.54256836
O        3.80054488       8.46747807       4.75195570      -0.98814895       1.05684294       0.67082892
O        7.64622675       5.64248259       1.35064796       0.48826814       0.83952698      -2.17173430
O        9.40940151       0.07860167       9.88387834      -0.08360813      -0.09880688       2.10115623
O        2.53266364       0.26361202       5.27539957      -0.48513445      -1.62348758       1.12629603
O        6.07266958       7.12307424       3.87250689       0.11236122      -1.04856134       0.33520246
O        5.09455182       3.86388311       2.90200901       0.44916348       0.98685688      -0.11369667
O        5.94409377       8.71339679       1.85700010       0.45327118       1.62171820      -3.31601419
O       11.09611700       7.16942160       2.46298742      -0.13755013      -1.73867434      -2.21605690
O        5.04457423       6.27888372       1.24906721       0.70795288       0.15135810      -2.82210693
O        4.87151232      10.94046559       1.86161289       1.02457480       1.64815101       0.35402603
O        8.19388506       4.86446457       3.58899975      -0.54131289      -1.03233225       0.91489995
O        4.71669341       1.33129111       4.66512424      -0.29557238       1.22144259      -0.65616684
O        6.31955920       6.45725685       9.13837353       3.67190434       0.11602730       0.18735217
O        6.12591230      11.10075689      10.32193480      -0.24841893      -0.51384221      -0.56480711
O        4.82903022       5.09712696       5.29415706      -1.15879279      -1.26337898      -0.74495779
O        9.93651992      10.73483914       6.98184000       2.10663674       1.18496192      -0.92162001
O        1.26826923       6.37191844       5.61233358      -1.56388266       1.22883834      -1.52124228
O       10.25916628       2.85396133      10.13895744       1.33745556      -0.94172624      -3.38573053
O        2.54048524       2.74458087       1.38938421       1.84460137       0.16663871       2.72858977
O        7.41475086       2.48769115      11.00170785       0.48847431       0.19381054       0.39243836
O        0.12257816       1.78076720       1.33584859      -0.52786175      -0.31759472      -0.68698220
O        6.29780083      10.19554492       4.52164064       1.05899106      -0.96388876       0.12035918
O        8.61677894       1.23350521       4.77667620      -1.29964516      -2.23690691       1.98588886
O        5.21842032       8.34588658      10.04672845       0.54919692       0.15760759       0.83723654
O        9.82361808       3.64623658       6.02155060       2.07350145       2.54938784       3.76351313
O        6.82253926       1.81881579       2.70477331      -2.28472147      -1.14135117       0.27765796
O        8.66958336       6.44714313       9.75269873      -0.46893554       0.32604533      -0.53188329
O        3.84969875       0.71644209       7.38869503      -1.21580294      -1.59035209       1.49359991
O        3.66414380       0.74570862      10.30822895      -0.38597950       0.03711063      -0.27676783
O        0.99577429       5.65322766       8.86367700      -5.21709373       3.03782752       0.72512250
O        7.21541586       6.71042148       6.31463630      -0.29046627      -0.83319789       1.39892598
O        6.14587372       0.40813838       6.52612822       3.24004679       0.57875565       1.82727087
O        0.74505173       9.00864311       4.45352124       0.64958003       1.02042721       2.97827772
O        3.27995951       8.59688205       1.54483990      -1.05781334      -0.59650934       0.05784536
O       10.67585735       3.82988172       3.77768932       4.56734222       1.45148437      -2.76199515
O        8.90877056       3.10551173       2.06789678       0.53954234      -0.43172518      -2.36980751
O        3.35298327       5.98734083       6.72588875       0.11836377       4.31675243       2.00085916
O        9.89542291       6.85884609       7.29484025      -0.79623944      -0.15054750       1.51416731
O        7.56190289       9.26589381       7.32535581       0.47709693      -0.22608502       2.02548033
O        2.02624763       4.17356625       6.24489444      -3.37024388      -0.29828453       0.88320500
O        8.10892386       8.85772766      10.18157316      -1.22431610       0.10759411      -1.82570162
O        8.22300542       1.07446138       8.07031690       0.59834799       0.37825941      -1.83316249
O        1.49167205       9.54233742       7.31441525       0.48132513       0.30666184      -1.40829821
O        2.42478678       9.53567665      10.58177076       1.64190527      -1.04231602      -1.30169732
O        6.16486403       2.76504368       8.68119358      -0.64857531      -0.57044781      -1.48011266
O       10.30126106       5.30384059       0.49872936       1.95611565      -0.07207667      -4.10831392
O        2.58852759       2.99334164       3.93681379       0.89816945       1.02812672       1.35464043
O        3.67579656       5.97794843       9.37442012      -4.25672508      -4.43921327       3.03565669
O        2.07528831       3.40127609       9.91798524       0.72451074       0.84818437      -1.62414058
O        8.20431223       0.06372510       1.30095950       3.10577028      -0.06793797      -1.44172497
O        3.51366377       5.93874878       2.91860967      -2.68441359       0.43725853       3.27939066
O        8.35233487       8.59148664       1.37617863       1.84755992      -1.56397089       1.54506639
O        0.13271998       9.79328524       1.62238381      -1.64974745      -1.83469885      -0.02523063
O        2.05353437       6.20156784       0.63680011      -0.08897188       0.30025786      -0.46304374
O       10.90731969       8.19083686      10.60348526      -0.07019431      -1.12050171      -0.51497261
O        7.37054855       3.76026826       5.73041435      -2.59291723      -2.44350530       1.02814758
O        9.30071948       6.94340943       4.46922387       2.55205393       0.38894593      -0.03412109
O        9.26045974      10.07721668       4.15580775      -3.42780496       1.15672861       2.38915841
O        3.92956932       8.69955343       7.56904983      -0.94652690       0.99725671      -0.52239721
O        4.11934808       3.37946251       7.08467399       0.03196687      -2.72124766      -1.03410208
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.31698963 stress="0.08880913021246853 -0.004966583925077332 0.004575164800707097 -0.004966583925077332 0.05392159648844628 0.007067760696911052 0.004575164800707097 0.007067760696911052 0.06594791209551022" free_energy=-2716.31698963 pbc="T T T" config_type=quench 
Hf      10.17039624       1.17514276       8.34628778       2.34706015       2.93358408       0.75008078
Hf       4.82333546       8.02754023       2.79801830      -0.81609737      -0.84933347       1.89556205
Hf       6.74591170       0.10446734       2.41596296       0.60395318       0.04599441      -0.16136549
Hf       6.92427428       7.29837784      10.81679502       2.58786998       1.53463607      -3.60179005
Hf       3.94832282       5.39683744       1.33702508      -1.82242210       1.81698990      -0.50248854
Hf       2.69512666       4.20588731       8.40150128       2.77792185       1.47478359       2.57058798
Hf       2.01497474       1.99566732       0.07864454       0.12264353      -0.14313139      -0.37238610
Hf       2.44549206       8.16738827       5.80481032      -2.77496841      -1.77180971       1.16368736
Hf       9.68607183       9.49480424       0.27046150       0.45642442      -0.46371667       1.70141456
Hf       0.77948564       2.67501428       3.04984426       2.15805513      -1.77204963      -2.72429646
Hf       4.32101874      10.03417565       0.12280042      -1.06646397      -1.36694634      -0.07233911
Hf       2.53842948       1.87997008       6.39141147      -0.75768083      -1.92891035       0.62450910
Hf       9.84963381       5.25883367       1.93098510       4.46124633      -0.09482197       0.26618842
Hf       8.55456334       7.47039988       8.12254785      -1.71285971       0.37078701      -1.64904339
Hf       4.53884321       2.47341582       3.28942811      -1.80266428      -1.23093686      -3.28207636
Hf       6.98424275       4.11928810       2.02388464      -0.95826892      -0.92221895      -1.42025308
Hf       8.08372574       2.98442496       4.50364300       3.75319317      -4.33247364       5.93386390
Hf       4.22157417       7.64136227       8.27255404      -0.53351780      -3.68765978       4.10030594
Hf       0.32585906      10.58712285       5.04060167      -0.60662470       2.19796754       1.99726624
Hf       3.05789790       4.81939433       5.33543190       1.88483685       2.58266507      -2.41468057
Hf       1.35136328       7.79560893       0.81926198       0.59539526      -0.25678232       2.14663325
Hf      10.94332896       6.06513977       9.58973354      -1.12142719      -0.86241580      -1.05936842
Hf      10.91202023       5.14258417       5.94380275      -0.20992423       1.74818814      -1.01337406
Hf       7.45519697      10.80941749       8.72386995      -0.15077363      -1.81712449      -0.60649758
Hf      10.10223696       8.15156302       3.27960252       1.46114624       2.66947437      -3.58165839
Hf       9.22226965       1.91121083       0.31766091       0.54022260       1.09407002       0.86004160
Hf       8.16328953      10.59369776       5.62351006      -0.44531513       0.40115116       0.70548775
Hf       2.09282566      10.57013177       8.58600492       0.01074582       1.67890219       0.28470228
Hf       6.55816227       5.86454364       5.28331369      -1.44126028      -2.09721036       2.30329796
Hf       4.55394160      10.50484042       5.49730733       2.01443365       0.41895693       0.99884267
Hf       5.41248597       2.15542457      10.51176088      -1.09296394      -1.00360153       1.48128790
Hf       5.92335571       2.11826991       6.94840831       0.69972749       0.91681961      -0.85376652
O        1.18815629       1.43815042       8.07044197       1.15643894       0.55502122      -3.67223071
O        0.36580023       1.33311384       4.31562721      -1.59634142       0.38153373      -0.62421189
O        5.01405201       3.31005953       1.38884028       0.32577843       2.46433651      -4.55332205
O        0.90604513       0.41186935      10.12032179       1.37080241      -1.53405374      -0.55195596
O        3.57003066       8.79216885       4.26009082       1.73028091       2.26155568       1.10656869
O        8.07981850       5.71459199       1.37636757      -2.04507822      -0.68696084      -0.42470310
O        9.41415736      11.00889644       9.53830533      -0.88031682      -0.28721134       1.00707307
O        2.17141933       0.31024906       5.25652467       3.22312167      -0.67549269       0.19775272
O        5.97856255       7.18909968       4.11172397      -0.23016174       2.35661111      -2.98469678
O        5.29369144       4.20491241       3.31124503      -0.32495450       3.38037990       2.11926328
O        5.81654672       9.63788697       1.82109858      -1.39082151      -2.29662035      -2.53081856
O        0.36980389       6.58704859       2.01861818      -1.48442494       2.38065226       2.22802955
O        5.54552229       6.70167874       1.05863890      -2.07400205      -2.21615432       2.38549498
O        5.02511630       0.88968106       1.74892053       1.83970829      -0.83560539       1.36906899
O        7.70417956       4.64768264       4.02625627      -0.00287964       6.33344677      -3.37825012
O        4.77156924       1.55455609       5.12683778      -0.63828005      -2.62548994      -0.13422670
O        6.65610701       7.18558885       8.55015782      -1.77358689       0.54901254       3.81035960
O        6.15220871      11.08933927      10.13692612      -1.73241622       1.29576003       1.06041001
O        4.54098338       6.08302522       5.98500628      -0.89059081      -0.85706091      -0.19838278
O        9.74983069       0.57845677       6.55406320       0.80422124      -2.41445047      -2.12700209
O        1.77405312       6.44447869       5.18099330       0.15992183      -1.59122669       0.64618273
O        9.54150914       2.59486513       9.53759157       0.44639661      -0.82769399       1.62010002
O        2.81686187       2.20821111       1.89569914      -2.45408727      -1.05813849      -2.43927573
O        7.19197782       2.57739976       0.37039236       1.00978313       0.01689931      -0.78535637
O        0.10189653       2.20699063       0.97599059       0.65190642       0.28391510       0.71858786
O        6.32135793      10.29590430       4.16839942      -0.64059839       1.33996744       1.04666387
O        7.58043668       1.40310161       5.71378826       0.07998261       0.08715053      -2.97611353
O        5.13180667       8.09799274      10.26741207      -0.00720052       2.45976932       0.28778541
O        9.94877604       3.54094607       5.82159014      -1.38075645       0.85054923      -0.64167388
O        7.09124179       2.39464810       2.97382262      -2.41906504      -4.31719511       0.45788892
O        8.78273568       6.37522456       9.79005866       0.68078954       0.36192018      -0.23755700
O        3.76717751       0.56139282       7.55504963      -1.82379940       0.17528252      -1.50269348
O        3.58930176       0.87505596      10.55690775       0.92103869      -2.00424397       0.18198846
O        0.84918751       4.48988317       8.75525733      -0.94712565       1.57365905       1.03780277
O        7.51188998       6.77882357       6.60562959       1.44352390      -0.96351991      -2.79189207
O        6.41551928      10.73450736       6.81326059      -1.92800818      -0.58801198      -0.09938476
O        0.58450107       8.93567177       4.21544644       1.10004643      -0.89204328       0.21285065
O        2.78818815       9.15071851       1.26852958       4.60586933       1.19322445      -1.11945616
O        0.14816714       4.34134182       3.42880742      -1.29624499       1.53711749       0.78278207
O        9.10048245       3.24143141       2.13715092       0.27495819       1.37769736      -1.28205123
O        2.24346308       7.12052309       7.83184057       2.42411949       1.94426235      -2.09335466
O       10.35713101       6.44852544       7.43525499      -0.71730511      -0.69671737       0.47242881
O        8.61217282       9.37074124       7.24543225      -0.71921507       0.74122615      -0.23029740
O        1.59119260       4.03449528       6.38950966       0.23802153      -0.60318056      -0.26365482
O        8.05509500       9.04295428      10.01928397      -0.49424326      -1.42984910       0.50735890
O        7.51644679       1.55101239       8.03946479       0.62046509      -0.94861184       2.40753816
O        1.17051609       9.64164649       6.70347670       1.01053958       0.26180538       1.50955795
O        2.99771340       9.07196867       9.51803812       0.39052912       2.30691508      -0.16580139
O        5.24387890       2.85170998       8.77508535       0.98620933      -0.70740642      -0.07550458
O       10.76310067       5.43480305       0.21960310      -1.35971181      -3.31905027       0.32914317
O        2.69011345       3.23161015       3.77614361       0.63564683       2.03929778       4.57492976
O        3.97605408       5.52027075       8.87117760       0.04009105       1.50799271      -0.97103825
O        3.08864715       3.50524637      10.23379067      -1.30582217      -2.26152873       1.52271223
O        8.96604238       0.10189920       1.40482370      -1.77630658       0.89297393      -2.24079139
O        3.40764973       6.54386795       2.97435722       2.00785972      -1.63466510      -3.03114184
O        8.76956109       8.20961012       1.43063483       0.36363058       0.53381664      -0.01402523
O        0.21331765       9.33698389       1.56530905      -2.45281173      -0.12253808      -0.52925512
O        2.50230603       6.25040793       0.16432595       2.17397246      -1.18009994       1.80409806
O       11.04024527       7.81135055      10.62934982      -0.59712832       1.72356428      -2.91462363
O        6.52441780       3.67093130       5.75024193       0.23291223      -0.60129803       1.46731954
O       10.06694512       6.69029156       4.37535665      -1.00046486      -2.74113363       1.60441865
O        9.18483652      10.00605552       3.72043883      -0.13839826      -0.07029181       3.96884616
O        4.23585283       9.09991053       6.92344145      -1.30855704      -0.40747321      -1.79197018
O        3.98975661       3.27960985       6.60522217      -2.27950384       0.94387458       0.46333279
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2722.48443475 stress="0.05725423088760128 -0.003408091454532352 -0.006251831046566224 -0.003408091454532352 0.07484133490234487 0.004382711449436724 -0.006251831046566224 0.004382711449436724 0.057834964976415666" free_energy=-2722.48443475 pbc="T T T" config_type=quench 
Hf      10.46721613       0.85783650       8.37540047       1.62760917       1.27330814       1.89467718
Hf       4.61965714       7.97816988       2.88313034      -0.72820184       1.59586225      -0.32060258
Hf       6.63565653      11.03967524       2.46443150       0.00154702       0.81409102       1.22234151
Hf       7.52514832       7.08036755      11.05811451      -2.07488407       0.96752611      -0.81755623
Hf       3.95878209       5.28378920       0.94052902       1.25007353       2.02529076       0.11093897
Hf       3.08674246       4.73847111       8.75587990       0.03134777       1.12600507       0.72898102
Hf       1.55102072       1.83131315      10.57603801      -1.64922205      -1.18584284       2.43302147
Hf       2.64469644       7.99684640       6.61376020      -2.71254503      -1.48346499      -4.60339872
Hf       9.48310038       9.73853314       0.80546105       1.37165023       0.90507849      -2.78582349
Hf       0.92706220       2.37749707       2.70720616      -2.60505846       0.49094512       0.56860024
Hf       4.61003403       9.76016700       0.21068564      -0.32579538      -0.19601848       0.75239568
Hf       2.42843733       2.34664029       5.92238671      -0.62827381       2.51087049       0.16024563
Hf      10.04957794       5.45490687       2.08087277       0.30332994      -0.84845541       1.94332838
Hf       7.88020126       6.70423256       7.53830913       2.25911743       1.91541462      -1.12092052
Hf       4.27690885       2.12192968       2.97540165       1.10958012       3.08373650      -0.21469445
Hf       7.00981352       3.80393819       1.76499304       0.94405172      -0.13502927       0.29454934
Hf       8.11643478       3.18331966       5.32805026      -1.16284883       1.47197786      -0.45282275
Hf       4.68883407       7.63161454       8.85322106       1.95739422      -1.46927426       0.75882018
Hf       0.63166438      10.84121140       5.79265450       2.66933408       2.04305148      -3.96969424
Hf       2.96488961       5.15730091       4.38949935       0.46004971       2.20011041       1.76000656
Hf       1.36363094       8.01419381       0.69433917      -0.50683466      -1.23937535       2.88591128
Hf      10.74690055       5.94932846       9.55372527      -1.93740345       1.84448278       2.80702688
Hf      10.94523133       5.67336835       5.80201437      -0.60326339      -2.38147595      -2.14803567
Hf       7.90704304      10.40509894       9.04110479      -3.59288429      -3.46587781       0.75993279
Hf       9.95147580       8.62985056       3.62884974       3.77527411      -5.09319737      -0.19375601
Hf       9.11742733       1.93030855       0.23090809       0.74883948       1.24821318       1.25251513
Hf       8.09453201      10.84552662       5.87368535      -2.13523563      -2.85170665       1.17516486
Hf       2.84535722      10.69137393       8.42243816      -1.28475665       1.22688607       2.07345416
Hf       6.13747320       5.85083956       4.32344659       2.67204362      -0.17877450       2.38506218
Hf       4.31359423      10.65108009       5.41915674       2.06493365      -1.03076569       1.14330286
Hf       5.10991078       1.73967708      10.58756515       1.70055306       1.80432716      -0.50215253
Hf       5.19056454       2.40070318       7.14376142       1.72478707       0.71659447      -1.05839090
O        1.38786860       1.29391641       7.26078310      -3.34791074       0.14888704      -0.77047120
O        0.47702886       1.15620721       4.02487084      -0.45702377      -0.60926991       2.27655881
O        4.90669531       3.17251117       0.96582888      -0.75123754       1.34220286       1.36324797
O        1.10782764       0.06923625       9.36149301      -1.45674548       1.40383348       0.33648175
O        3.55135870       8.75559299       4.76560957       0.93141678       1.24183602      -0.03064738
O        8.02575894       5.49945673       0.81382814      -0.13993523      -1.96542421       3.31958005
O        9.60910083       0.16712590      10.22490875      -1.69709461      -1.74125664      -0.38968404
O        2.67609248       0.58256528       4.91631897       1.39547249      -1.06931562      -0.06507869
O        6.32910456       7.76265419       3.75314154      -1.19719743      -2.71159594       0.98742407
O        5.03707674       4.37321792       3.25788746      -0.08997180      -0.29084254      -1.35521746
O        5.90212116       9.18195660       1.76465549      -0.41809797       2.22535070      -2.03918700
O        0.18125828       7.02529700       1.97326815      -0.08282597       1.29657530       0.69709713
O        5.60027639       6.65337437       1.16448788      -0.91076452      -0.65611308       1.44634988
O        5.04329510       0.54333475       1.31558404       0.29943320      -1.26619557      -0.22393662
O        7.81461045       4.56578863       3.58438974      -1.92151948      -1.13730650      -0.21738181
O        4.69048396       2.41004194       5.05010060      -2.40004773      -1.20537462       0.56934547
O        6.15594035       6.48912206       8.13692847      -2.18182965       0.95036931      -0.03486644
O        6.25117589       0.29422432       9.75471949      -0.31164850      -1.31784106       0.68291565
O        4.51917758       5.76026269       5.53794417      -0.21455418       0.40651067      -2.52630570
O       10.05226359      10.93243172       6.54634667      -0.53068904       0.49737272       1.84201073
O        1.67107972       6.75062679       5.21175311       0.31396494      -1.74949841       1.18804296
O       10.63466948       2.44115452       9.58690272       0.29877245      -0.64227240       0.21188731
O        2.62028639       1.65782139       1.83929559       0.46721320       0.17842376      -0.99337887
O        7.01169622       2.56472579      10.99691834       2.93383593      -0.71566361       1.68842076
O        0.04957639       1.59442929       1.04670801       0.10900468       1.05621859      -2.52366021
O        5.81621661      10.62590275       4.19690354      -1.11513281      -0.38595703      -0.83207782
O        8.54534509       1.27288035       5.02521127       0.13463745       3.46726783      -0.82894743
O        6.12149445       8.53786727       9.88557599      -3.02101238       0.84352099       1.77981328
O        9.65246197       4.04681482       5.82576152       0.78705395       0.24760342       0.50371284
O        6.42292058       1.90486696       3.20497818      -0.49796860       0.07475909      -2.82828847
O        8.38994793       6.07970189       9.49926541       0.78948004       1.05075919      -0.50849194
O        3.62969390       1.08661597       7.27238911       1.45926206      -2.34885202      -0.12888483
O        3.27866439       0.57168181      10.22678812       1.59974708       1.75304768       0.71271913
O        1.30539712       5.74196259       8.78975532       1.47323216      -2.48184232       0.16973137
O        7.67604910       6.03565843       5.69998088      -2.02146646      -0.30078432       1.06395918
O        6.17043872       0.25012498       6.54109065      -0.87887331       0.25686273       0.32024076
O        0.44786507       9.30678900       4.81568391      -1.56428024      -2.12755834      -2.05321056
O        3.27672848       8.86578374       1.45639876       1.20162302       0.94555838      -1.41219051
O       11.08100295       4.20270782       3.29334747       0.01856173       0.45952705      -1.75322480
O        9.00452071       3.27273648       1.67971994      -1.26900600      -1.32887163      -1.10669025
O        3.23344042       6.60733391       7.88722857       0.41612217       0.53180574      -0.43228965
O       10.21366674       6.22986970       7.51697672      -0.81131043       0.49883961      -0.08100931
O        8.14079040       9.02407916       7.27374154      -0.80557013       0.28560816       1.60893371
O        1.26264411       4.07255398       5.99938669       0.63383202       0.37750038      -1.01241188
O        8.33704443       8.71885330      10.21040839       3.26682395       2.51849093       2.05648023
O        8.43186689       0.81621023       8.08670108       1.43216368       0.77991643      -1.30227965
O        1.55224220       9.73394967       7.27715651       1.10663390      -2.13405483      -1.09348215
O        3.29650819       9.19896423       9.76930750       1.56973385      -1.14436997      -0.02743239
O        4.92024288       2.95689818       9.02208516      -1.15504433      -0.30972159       1.31448673
O       10.59687703       5.07907634       0.33396978       0.70278088      -0.06103185      -2.97465585
O        2.42177301       3.35274112       3.60716900       3.26770651       0.20756723       1.80930733
O        4.53416378       6.02042775      10.27040373      -2.09432939      -1.24547446      -2.66198234
O        2.30003402       3.65043595      10.47459244       0.90482156      -1.05776003      -1.55204561
O        8.48318947       0.26318416       1.77308611       0.80198618      -0.52553740      -2.66392918
O        3.42561704       6.38314601       2.86097354       0.69721709      -0.93564545       0.96951389
O        8.84100971       8.27067800       1.81446502      -0.22740694      -0.41192664       0.14494302
O        0.25137157       9.77762838       1.27201008      -1.29113644      -1.08967508       0.58461805
O        2.32358191       6.20830581       0.75205916      -0.06831830       0.37706437      -1.45229675
O        0.04992150       7.81503487      10.46883748      -0.85842324      -1.72353050      -2.50436079
O        6.86058184       3.28193062       7.01491836       2.14894561       0.02611394      -2.57687478
O        9.79525514       6.68885560       4.28601002       1.46737781       1.42329384       0.27633598
O        8.68274151       9.78408310       4.17711506      -2.54578730       1.87788782       1.70626831
O        4.19536861       8.90971280       7.16183981       1.62472764       2.75000725       1.77051031
O        3.62840877       3.96058671       7.01163468      -0.64373243      -2.51453240       0.63350747
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.0486032 stress="0.06809582915741422 0.0037513983364698467 -0.006092286769935621 0.0037513983364698467 0.05790757643415989 -0.007100738097351221 -0.006092286769935621 -0.007100738097351221 0.07451212672195298" free_energy=-2714.0486032 pbc="T T T" config_type=quench 
Hf      10.42788220       1.67868195       8.23937526      -0.96544610      -3.34276301      -1.61563702
Hf       5.06784054       7.81523191       2.87864173      -1.81892435       1.26764938      -0.49432293
Hf       6.69340918      10.82127841       2.22284843      -1.68109754       2.75531971       2.07086051
Hf       6.90823044       7.36008928      10.66013006       1.22939793       0.53506915       0.76576373
Hf       3.97908374       5.39496795       1.07519702      -2.65921449       0.14845158       1.76696990
Hf       2.75713288       4.48612176       8.77464728      -1.36324170      -2.36562604      -0.49530599
Hf       1.87813658       1.74252834       0.11948042       2.62367028       1.06251863      -0.86593970
Hf       1.95851576       8.14960856       5.90222713       2.56795098      -0.37187088      -3.98115127
Hf       9.56817543       9.59645640       0.37993027       1.08304947      -2.64767250       1.10943629
Hf       0.86186238       2.66647803       2.91731466      -3.02520917      -1.88005916       0.34121091
Hf       4.49637210       9.91444265       0.02084602      -2.05084187       1.16504619       1.27607143
Hf       2.72567986       1.68000740       6.21079331      -1.99069495       4.62443197      -4.47406637
Hf       9.91632558       5.34587051       2.05716627      -0.81286542       1.91452792       2.83549792
Hf       8.18040247       7.27570899       7.95967441       1.23365864       1.77942478      -0.24167290
Hf       4.36573742       2.19663210       3.41202748       0.07143029      -0.54973346      -4.69243112
Hf       6.75509596       4.30393380       1.75414323      -0.01214011      -3.14034257       0.30047676
Hf       8.67175286       3.27985443       4.30553059       0.61776988      -0.24673244       2.12031797
Hf       4.11487313       7.45990062       8.49863285       2.04065883       0.47436797      -2.10474274
Hf       0.36189309      10.88543980       5.14455118      -0.83254085       1.76951844      -2.06776972
Hf       3.17482617       4.88125827       5.24452269      -2.87557645       0.31619298       3.08986823
Hf       1.75001073       8.02527899       1.07712315      -3.62487901      -1.58566128       1.25719596
Hf      10.63394461       6.00820940       9.84254774       0.01946903       2.26333470       1.80101273
Hf      10.74649757       5.51018635       5.84825732      -0.69906397      -2.44746564       1.34051084
Hf       7.42600320      10.66057958       8.78607111       2.04985281       0.65788068       0.00125591
Hf      10.43483665       8.34635198       3.40168062       0.52334749      -3.74266719      -4.59977768
Hf       9.01567353       1.86348349       0.19593691       2.59768929      -1.55127454       0.14459617
Hf       8.29162443      10.64557371       5.67717197       1.76369187       0.57188208       0.41381252
Hf       1.78464057      10.39172753       8.45144622       0.79117028       2.27544407      -0.16320250
Hf       6.39729105       5.80834047       5.38528198      -2.88504188      -1.19174944      -2.77252785
Hf       4.60276813      10.26363234       5.33156608      -1.45357500      -1.75366821       0.67512314
Hf       5.26677779       2.11888282      10.63562594      -0.07481315       1.25232163      -1.70237301
Hf       6.29055759       2.19906940       6.94165946      -1.52919103       1.40806722       1.11720146
O        0.63706435       1.51740332       6.38962929       2.00740573       1.50032526       1.49040746
O        0.05116497       1.00773362       3.71692112       1.21222120       2.33890715      -0.32728607
O        5.25010348       3.91067432       0.45127437      -0.11963795      -0.41753727      -1.16773419
O        0.97294838       0.88036307       9.45213742      -0.93902053      -0.49381840      -1.47485890
O        3.55506168       8.42809204       4.49200657       1.57727043       2.22428240       2.49540920
O        8.03964218       5.51195021       1.27594499       1.82072775       0.61915657      -2.22923452
O        9.39328725       0.10090608       9.95257088       0.65851170       0.35624902       0.98316794
O        2.59666609       0.12933534       4.86401727       1.59911394      -0.02426867       0.82812002
O        6.35591436       7.37341926       4.19135584      -0.08028057      -0.25354668       1.21363832
O        4.56495757       4.08245844       2.83796480       0.40340715       1.10143307       1.08768655
O        6.11649912       9.10451532       1.51923004      -0.27331206      -0.01226206      -2.18477502
O        0.32400046       6.91405182       2.44022172       0.55229373      -1.32831103      -1.54059596
O        5.72439604       6.56615048       1.05588093      -1.77590746      -1.14509966      -0.00695851
O        4.67701070       0.11808466       2.00495943       1.53574550      -0.21897332      -1.12962673
O        7.03852179       5.09579207       3.40198074       0.94912230      -1.25210064       4.69131287
O        4.71662743       1.45552549       5.20577689       0.81794944      -1.39932687       1.62587747
O        6.27120640       6.97978280       8.77094307       3.62782289      -1.09954710      -1.11266608
O        5.85174226      10.80087569       9.90758973      -0.48660942       2.02664472       1.81786168
O        4.43998766       6.11961608       6.41590937       0.15728359      -0.83570352      -2.05020836
O       10.04818218       0.03887598       6.73495893      -3.49111797      -0.55000890       0.09693605
O        1.47192911       6.15560191       5.13131506       1.76821562       1.31857994       0.85438523
O       10.02779157       2.69242112       9.72752438      -0.50104212       1.41172849       1.96453499
O        2.73172650       2.69250775       1.75578090      -1.24195285      -1.85891390       0.38555246
O        7.18148123       2.18022826       0.49953365      -1.54817014       0.35245554      -1.48232135
O        0.39485539       1.48510092       1.31228015      -1.02827907       0.89339795      -2.02064828
O        6.33193284      10.20396088       4.08466348       0.23719216       0.13019763       1.20797013
O        8.44085432       1.40419880       4.82319550      -0.99856579      -0.35284830       0.63659018
O        5.17349093       8.43470860       9.87061911      -1.97784353       0.97777652       3.27619212
O        9.39573465       3.88528938       6.12641746       1.13928216       0.23757680      -1.20869524
O        6.18725142       1.86123624       2.83761647       0.79143974       0.78134646       0.28550278
O        8.68838129       6.51503272       9.97875955      -2.50039300       0.44266025      -2.20376759
O        2.94290876       0.78678020       7.67928135       1.08640940      -4.70535003       5.41089707
O        3.60843635       0.72898256      10.84982751       0.80361373       0.23366133      -0.08572117
O        0.87515137       4.91034720       9.23297951       2.63003582      -1.28440340      -1.24728662
O        7.79301524       6.28243098       6.38829129       1.78924838       0.98583556       2.06426685
O        6.56032088       0.04701003       6.97019612      -1.00712203       2.66593155      -2.40143850
O        1.03595927       8.97975778       4.04905196      -0.03948574      -0.01944589       2.95771568
O        3.42867046       8.71193440       1.84821027      -0.07552883       2.17929171      -4.01382542
O       10.78352939       4.08551664       3.88374379      -0.48884154      -0.24559703      -0.95608834
O        9.23652287       3.20007805       2.22521819      -1.60905830      -0.05416938      -0.44043586
O        2.22296728       7.76369807       7.83516535       0.63895882      -0.22032406      -0.12779499
O       10.18593703       6.75573986       7.49423789      -0.44619192      -0.87144077       0.63549066
O        7.90461086       9.30420076       7.18669070       1.16942822      -2.51686020       0.80303868
O        1.94743014       4.50400944       6.91625386       0.38073045      -0.09250115      -1.76156745
O        8.11925362       9.09633684       9.94336174      -0.93189476      -2.30429662       1.06388240
O        8.00591337       1.45622437       8.57410579       0.34110488       0.41747356      -2.27126978
O        1.20153814       9.92216329       6.58731983       1.78624746      -3.38904985       2.77144242
O        2.56860848       9.56920131       9.93411984       2.08580287      -1.38372052       2.21095452
O        5.84626954       2.77372399       8.83323443      -1.34137067      -1.52828584       0.78157236
O       10.52964800       4.85400096       0.45945297       1.35166858      -0.02387142      -2.61144844
O        2.22352776       3.20120078       4.10508419       3.95108807       0.86748502       4.30151258
O        4.26176304       5.56349827       9.18875954      -1.37064048       2.28178066       0.60698946
O        2.95054620       3.36441066      10.50427872      -0.29172556      -0.46757038      -2.24781839
O        8.65166125      11.08011125       1.31323627      -1.13086199       0.38078950       0.45052157
O        3.60235306       6.60107989       2.74862140       0.71486560      -4.11619125      -0.29153364
O        8.89297674       7.92783563       1.62267505       1.02370094       2.83087952      -0.63489287
O        0.17970502       9.36736959       1.58074676      -1.21991455       0.36065826      -0.99516132
O        2.17621416       6.18886721       0.49914767       2.73554458      -0.21838841      -0.36832734
O        0.16198751       7.69694565      10.54328498       0.07769493       0.54627244       0.01343823
O        6.68347518       3.75502913       5.69124459       0.42181934      -1.41805148       0.36090111
O        9.83125019       6.30474517       4.49632912      -0.88120623       3.14735568      -1.80751295
O        9.84697059       9.75817356       4.48094361      -4.20308078       2.91146070       2.92116317
O        4.44959533       9.23947922       7.07047386      -0.74468783       0.25247098      -1.27791086
O        4.03561013       3.24026958       6.83736995       0.04232652      -0.09644299      -0.77178302
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2730.55702592 stress="0.035230022718603884 -0.004902401918758544 -0.00016739341126204005 -0.004902401918758544 0.04925519135374466 0.004665352828746008 -0.00016739341126204005 0.004665352828746008 0.033540727103587006" free_energy=-2730.55702592 pbc="T T T" config_type=quench 
Hf      11.04182996       0.75482190       8.57213212      -0.66107008       0.30197733       1.77394018
Hf       4.28657383       8.61605818       3.21257108      -2.14110435       3.31999284       0.42378887
Hf       6.81172210      10.73950980       3.22966769       3.78396801       3.37920544      -2.37715172
Hf       6.39224652       7.23232542       1.08234518       6.03897676       0.30147882      -4.02586077
Hf       3.78083671       4.59849212       0.49539681      -0.03260903       0.94276247       4.48774947
Hf       2.61475447       4.50404465       8.54826534      -3.56446590      -1.17835023      -3.56989716
Hf       2.08402072       1.68511447       0.09653144      -1.02389111      -1.33892195       2.87419804
Hf       2.64624003       7.22240818       5.67992071       0.48517746       0.70646436       0.36238436
Hf       9.65020151       9.64240201       0.37287097      -0.33542718       0.39886613       0.47533863
Hf       0.65501378       2.65125613       3.48568348      -2.27512166      -0.78523550      -2.82846539
Hf       4.46505715      10.11234146       0.37519764      -1.93896514       1.60848582       0.68651218
Hf       2.31330812       2.15987108       6.09346195       1.23582048      -2.28046659       3.37951896
Hf       9.89627596       5.61839410       1.84388850      -1.23901370       1.14777532       1.63167890
Hf       7.88169709       7.31878456       7.23663175       4.98111393       2.21929515      -0.04132140
Hf       4.31274262       2.04214230       2.88512589       2.04714713      -0.00313712      -1.35258451
Hf       6.80529259       3.91898409       1.48675903       2.36274474       0.75977089       0.84475491
Hf       8.35241417       3.70538187       4.60957307      -3.06527425       0.01947979      -1.60618435
Hf       4.80328762       7.15975839       8.68168553      -2.43868836       1.80112232       2.53325299
Hf       1.19926090      10.35583833       5.34888395      -0.75861992      -2.31251429       0.66585187
Hf       2.34885066       5.46996516       3.30541576      -0.28188751      -2.54299475      -1.76756928
Hf       1.62367305       8.02449703       0.51112143       0.32487381      -2.02754105      -1.47107903
Hf      10.57630648       5.94892793       9.98137056       0.81388062       1.86673918       0.15304701
Hf      10.78059826       5.99132850       6.62232111      -1.44005771       0.89672309      -1.23801490
Hf       7.86143155      10.80885668       8.83442991       4.37301502      -2.51837227      -2.01876073
Hf       8.92397902       8.62412581       4.45036263       1.86876971      -0.35630213      -2.97315731
Hf       9.76741402       2.28323120       0.64026073      -1.91376880      -0.32709167       1.05127166
Hf       9.36091020       0.74966496       5.81501090      -3.06763413       0.15400057      -3.19714595
Hf       2.23781075       9.18327071       8.45673089      -0.74678326       0.60743652       0.88248449
Hf       5.69355714       6.20314831       4.71267986       1.54851115      -3.27008382      -1.25650503
Hf       4.48114743      10.23092896       6.05240059      -0.99434695      -0.61128195      -0.38995755
Hf       5.73738979       2.01319955      10.17679920       2.11956165      -1.36259056      -0.71888764
Hf       5.69656180       2.43534180       6.36461355       1.13945337       2.10707689      -0.52892406
O        1.04329493       2.41001051       7.65774234       0.91997523      -0.15723535      -0.35720282
O        1.19577129       0.93166344       4.51884858       0.43787229       3.78356578      -0.14893716
O        5.28392082       2.79923100       0.90187031      -3.85914721       0.95357902      -1.63911570
O        1.43951874      10.79262178       9.25441421       0.25995275      -0.51750438      -0.40648161
O        4.65866973       7.96575771       5.25411170      -1.10853001      -0.96109718       0.26089141
O        7.98844355       6.15041387       1.04023717       1.21712041      -2.06298461       1.04817146
O        9.70942911      10.16435637       9.39022327       0.03601295       1.62955548       1.15324154
O        2.97827968       9.99074998       4.52513380       0.82040740      -2.20106054      -0.33965809
O        5.51960153       7.16929342       2.69376633      -2.41104523      -1.18569816       5.81612471
O        7.01687671       4.80223586       3.23719050       0.24201754       0.29802620       1.94087971
O        5.69818104       9.55324943       1.83220486       0.16447855      -0.39200025      -1.10826509
O        0.19555904       6.59267015       0.88271783      -1.57938412       0.14773505      -1.08854924
O        5.63437597       5.41694404       0.74012749      -1.63425416      -1.17362489      -0.72532254
O        3.73641603       0.35202607       1.73553635       2.64692113      -1.93847922      -0.90028065
O        9.16765961       3.63740887       2.24137022      -1.17588515       0.33079245      -0.30070972
O        4.43707986       1.56543389       4.77123302      -1.99478752       1.46410386       1.23045692
O        6.20498103       6.62140397       7.59436946      -1.29130125      -1.52371285      -0.23047381
O        6.47714474       0.07533809       9.98397225      -3.52012927       1.70925110       2.84023238
O        3.73568272       5.69015217       4.72910314       1.15607078      -0.74323318       2.04874825
O       11.01935316       0.21214837       6.72589174       0.93775704      -0.45589991      -0.43175935
O        2.56033959       7.35014061       3.62279543       0.24231732       2.89009583      -1.37819275
O       11.03530004       1.53571718      10.43826272       1.87452264       1.03999866      -1.01042134
O        2.56307056       2.14588843       2.05124259      -2.93897955       2.65910188      -1.38032408
O        7.46217675       2.92484070      10.98584761       0.73376311      -1.17634192      -0.71831340
O        0.27942517       1.86944160       1.72436987      -0.71709291       0.14508439      -0.45924881
O        5.57092989       9.93989235       4.33438448      -2.06430107      -1.00285672       0.50497732
O        7.66429670       2.13318080       5.65058976      -0.13529398      -0.04474950       1.15318195
O        5.64392477       7.72582131      10.49371259      -1.74300502       0.62276037      -2.69954198
O        9.50228884       4.78969762       5.69878795       0.87189169       0.79984018       1.19103446
O        6.43112772       1.70666302       2.72493989      -0.23800150      -1.16689585       0.68201394
O        9.29862274       6.40716974       8.68327211      -2.63577367       0.98973517      -4.30860382
O        2.74229830      11.08455110       6.78167317      -0.49051071       0.26174337      -0.12610860
O        3.83964345       0.99116484      10.44501912       0.39457785       0.16108374      -0.61706568
O        0.50114067       5.28048320       8.38624451       2.30725336      -1.90116259      -1.35741856
O        7.34087572       7.35670752       5.11502607      -0.02295280      -0.02392594       2.00960872
O        5.58314480       0.54490734       6.56738362       1.29292483      -2.35696994       2.00169828
O       10.43994527       9.98029803       4.78623644       0.29102765       0.02825473      -0.47348595
O        3.23033058       9.02027899       1.43095928       0.19349304      -1.62177248       1.46274312
O        0.53128768       4.60754653       2.61170316       0.89374993      -0.66772431       2.13742966
O        9.62976458       2.22212123       4.25931352       3.52180677      -1.22533968       1.38844625
O        3.13653989       6.49003065       7.52631848       0.37503653      -1.22718027       1.04313638
O        9.90844722       7.70347069       5.97941060      -1.42198049      -2.02152318       2.79743399
O        7.75331010       9.19215707       7.72658839      -0.93828106      -1.31033521      -0.67675680
O        1.01990021       6.15729667       5.17448115       0.65266092      -0.97222909       1.19937212
O        8.65290084       8.17181601      10.89305147      -0.46820471       0.86331399       0.67254482
O        8.92832268       1.08502262       7.98730382       0.57467810       0.34152352      -1.67938939
O        1.39361568       8.57492241       6.71049835       1.11572176      -0.15464217      -0.55716875
O        3.11867643       8.77352365      10.17387341       0.40376665      -0.00289395      -0.31225328
O        5.99047834       2.60743503       8.30680667      -0.61506245      -0.12715664       1.92997276
O       10.04465470       4.37890912      10.97170212       0.28288630      -1.07955664       1.06330340
O        1.97688639       3.42257217       4.79570527      -0.74350472       2.08497111      -2.00505784
O        3.74439869       5.28392171       9.76307436       3.52629604       3.06065607      -0.35861278
O        2.40892032       3.49401157      10.51266502      -0.27812869      -0.94286766      -0.82291626
O        8.98219963       0.35012459       0.84796403       0.24978000       2.06421507      -0.97009458
O        4.06458243       4.12933818       2.73570140      -1.42029653       0.70704787      -1.09332585
O        8.26463580       9.59343386       2.58327313      -0.08072538      -1.20379217       0.64100684
O        0.43353232       9.35241783       1.06602653      -0.88678337       0.52774642      -0.70424717
O        2.53803706       6.03622535       1.20430721       2.21733093      -1.11141873       0.60585287
O        0.89124798       7.36923355       9.60707107       1.90121604       2.90664304       1.26994289
O        6.25854831       4.20542180       5.53083688       0.08093035       2.25020511      -0.09349519
O        9.62119767       7.18923319       3.28947243       0.01227736      -1.10478498      -1.02356448
O        8.05776899      10.65519727       4.90184960      -0.18251273       0.14693534       0.76233328
O        4.30792668       8.96166618       7.77868260      -0.62907471      -0.35024931       0.17290289
O        3.60934982       3.44655125       7.12021931      -0.82785008      -0.38243444       0.61037511
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2730.63505664 stress="0.06758174625961937 -0.012163987226494925 -0.000484509348047029 -0.012163987226494925 0.05709304362107442 -0.0023381108058670285 -0.000484509348047029 -0.0023381108058670285 0.05128554680130806" free_energy=-2730.63505664 pbc="T T T" config_type=quench 
Hf      10.80784680       1.42686176       8.28579227       1.24174713      -0.73088070      -1.66446180
Hf       4.44318426       8.67407652       3.43425682      -0.03054529       0.04276896      -0.78917935
Hf       6.69732998      11.08484200       3.00009049       1.08096533      -1.17481065      -0.12614227
Hf       6.86104269       7.55067843       1.02728840      -2.06867439      -1.80994284       0.42647063
Hf       3.76844364       5.17786813       0.48777115      -1.35130515      -1.21205093      -0.84680603
Hf       2.83683829       4.52379781       8.58959072      -2.06067138       0.44678472      -1.10656174
Hf       1.83062016       1.98297901       0.12703033      -0.25664001      -1.39465585       1.04182314
Hf       2.84504843       7.41130157       5.88289838       0.68722978      -0.31918574       2.29966785
Hf       9.68165897       9.31653907       0.66436665       0.94865121       3.38441345      -0.35929522
Hf       0.39587493       2.33406195       3.41834937       3.06207086       4.17030265      -3.70899832
Hf       4.58528154      10.14785201       0.44236269      -2.28470475      -0.25546940      -0.62945186
Hf       2.38647284       1.91308087       5.85558886      -4.13947447      -0.78584865       1.16379012
Hf      10.28958853       5.47829304       1.54591921      -0.38820443      -2.57863346       3.30967064
Hf       8.34587581       7.58746089       7.23039495      -1.41377027      -0.40251438      -2.14808499
Hf       4.00789764       2.43426327       2.82688885       1.14239807       0.60293885      -2.36992731
Hf       6.96977859       4.28726127       1.12574708       1.43489015       0.26032991       1.06500234
Hf       8.19986372       3.08434171       4.45629464       0.41995800       2.62748203      -0.53884828
Hf       4.84873850       7.31426430       8.98606278      -0.98586681      -0.03395807       0.79534197
Hf       0.83127829      10.06253171       4.98758377       1.15489536       2.55007029       1.43134334
Hf       2.46534175       5.34926282       4.01418731      -2.96965047      -3.01735451      -2.32349945
Hf       1.74394209       8.54819992       0.49004039       1.78177946      -0.06892666       1.12800681
Hf      11.10596837       6.57072117       9.95577158       0.34306757      -4.08650804      -2.53121180
Hf      10.59219271       5.33045812       6.59518898       0.66147343       1.92552993       0.09742212
Hf       8.13033235      10.75800649       9.27772207       0.67450576      -1.97140522       1.47789690
Hf       9.08251736       7.99327771       3.82544898      -0.89652958      -0.71192413       3.63838194
Hf       8.99529980       1.68944746       1.21707782       0.99809449       0.49027860       0.08857281
Hf       8.67391236      11.06892022       5.97989999       0.97735277       2.01614963      -0.11654660
Hf       1.91536933       9.41461532       8.37716932       2.47183637       3.55717648      -1.82430762
Hf       6.02850060       5.91640993       4.68129393       1.02243982      -0.00960778       0.06604713
Hf       4.41563837      10.15279669       6.17078460       1.36911968       3.78252636      -0.97916275
Hf       5.54844620       1.81679568      10.19501577       0.45445909       2.94887996       0.81611300
Hf       5.46647344       2.51794768       6.51065685       2.63853047      -0.15922187       1.26116550
O        0.55568073       2.43714442       6.87732146       0.76058732       0.09655237       0.15755806
O        1.38045053       0.95108837       4.24174719       0.38692898      -4.24132961       2.16147968
O        5.08165358       3.11052360       0.85066413      -0.29553895       1.01739423      -0.44689739
O        0.75074427      10.93830753       8.52251552       0.17041192      -1.16508613       0.35330812
O        4.86484388       7.73540766       5.18454656      -2.29679924       0.00163395       0.48516496
O        8.17895240       5.87396626       0.78092627      -1.58336435       1.38952528      -0.27661387
O        9.45885161       0.42435728      10.60521990      -1.87966207      -1.10999855      -0.49322792
O        3.13331963       9.78630491       4.64504608      -1.31472626      -2.69522716      -0.72498469
O        5.98239616       7.13630059       2.88888996      -0.41775419       1.60197784      -1.01439779
O        6.64879602       4.70714483       3.09357073      -0.14029704      -1.27460270       1.40650034
O        5.88290227       9.50382077       1.80730786       1.16245573       0.35227542       2.32505029
O       11.06805118       7.45562894       0.76939802      -2.77074449      -0.12879447      -0.79399879
O        5.55950594       5.89703575       0.32079486       1.62931636       0.84178082       1.95154238
O        5.04673006       0.81600007       2.01934705      -0.33264338      -0.57332392       1.05691364
O        8.86643575       3.68073391       2.00612126       0.85567339      -0.33809550      -0.25757910
O        4.03378130       2.12777639       4.77588780       3.81807099      -0.71208045       0.73066861
O        6.39472580       7.03994242       8.07620271       1.93120875       0.52480079      -0.52174440
O        6.33512721       0.04602680      10.14368197      -0.16099846       0.47192679       0.39508641
O        4.04871585       5.27509167       5.08201302       0.14202818       1.05209145       0.71494489
O       10.66139752       0.19731212       5.96804230      -0.57911752      -2.78656134      -0.19787501
O        2.77903166       7.33802912       3.50904965      -0.02342902      -0.48029963       1.94379392
O        0.58326149       2.10342055       9.82246635       0.39609651       0.78782199       1.01391515
O        2.25159824       2.11303833       2.29058851       2.09542075      -0.01925817      -2.98070321
O        7.64377435       2.88043024      10.92763833      -1.24472534      -2.48367751       0.62674482
O       11.08645068       1.81092921       1.44623994      -1.32548263       0.16759727      -0.32370119
O        5.61228371      10.14127921       4.53424253       0.80843172       0.78695212      -2.62225241
O        7.43988832       1.78584727       5.74044755       0.03538106      -0.43161939      -1.13790371
O        5.64419824       8.52609888      10.74602784       0.52227851      -1.50716525      -1.11092231
O        9.27295345       4.33602105       5.62440975       0.36319603      -1.51706673      -0.63661730
O        7.34144197       1.86677872       2.71989525       0.26594018      -1.05003569       0.77765936
O        9.72335700       6.55339931       8.12321118       0.95150161      -0.79814767       2.96326702
O        2.60215536      10.92610495       6.58021877       0.08241623       2.16321731       0.85890220
O        3.46892231       0.62835383      10.74487067       0.68921932       2.26811339      -0.20260599
O        0.87304674       5.14526838       8.36056067       0.94908453       0.52642396       1.29749549
O        7.44462807       7.31261107       5.38922910       0.19000523      -0.49464541      -0.45655639
O        5.58987621       0.58136346       6.92933637      -1.87652445      -0.63905443      -1.08476895
O       10.73091257       9.02127132       3.94467304       1.45301758       0.07080477      -0.16007747
O        3.04106709       9.62546213       1.76943266       2.30854399      -1.76396820      -0.50854372
O        0.57055375       4.47784198       2.65480794      -0.13036310       0.48469365      -0.04806831
O        9.88519067       1.97871722       4.15658161      -4.80081893      -0.12208883       1.28810679
O        3.23517551       6.62901087       7.78372780      -0.27178259      -1.09195238      -0.91757237
O        9.82708092       6.98384022       5.81702256      -0.47309178       1.37533119      -0.37389781
O        8.43766539       9.60540074       7.28982960      -0.81995026      -1.40991257       1.15219391
O        1.19599766       5.77904084       5.67318952       2.54298926       1.51831289      -1.17160335
O        8.55255224       8.85074289       9.99783183       1.28897406       1.31229343       1.58849851
O        8.92312464       0.75522799       7.93469611      -0.03479719       1.96262430       0.28868807
O        1.27410283       8.63654365       6.70335307       0.87124745      -0.53164888      -2.30281909
O        3.30342498       9.05018730      10.36281566      -0.76732570       0.14318991      -1.61838261
O        5.98185356       2.52497077       8.44529072      -1.36758059       0.31359408       1.24635441
O       10.48846624       4.94035759      10.84982196       0.75273334       1.09035689      -2.55488064
O        1.98244186       3.31328445       4.52144737      -0.58831939       1.63936316      -0.07132822
O        4.41132693       5.22139277       9.54015982      -0.87594595       1.20894457      -1.23769896
O        2.81378135       3.54487653      10.52039632      -0.36041822       0.72514090      -0.27456759
O        8.81740906      10.82748655       2.03153619      -1.27251799       1.28340480      -1.85987271
O        3.61770925       4.90351282       2.42076013      -0.00396198      -1.93378762      -0.19095109
O        8.50283545       8.35908038       1.83637790      -0.44129343      -0.30283793       0.53896191
O        0.49334306       9.91601301       0.95357576      -1.39247230      -0.00063090      -1.07209319
O        1.96378067       6.33435514       0.02670228       2.29159712      -0.21641331      -0.04187358
O        1.10310645       8.26778119       9.54923011      -2.65730081      -1.55053776       1.89107250
O        6.69264266       4.41043667       5.91724543      -2.05280664      -1.81180678      -1.28102906
O        9.48557633       6.34021462       3.06356611      -0.18840026       0.38378268       0.98110928
O        8.37331950       9.97029339       4.48797925      -1.61933917       0.11584199      -1.15410091
O        4.14587086       8.85435035       7.46682785      -1.22510258      -1.91034656       3.04202319
O        3.25176340       2.97144653       7.31053299       2.15121235       1.33150437       0.84147634
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2726.69448236 stress="0.06618356429833133 0.0022872884127907007 -0.003637950232409234 0.0022872884127907007 0.038053275206048995 -0.011034190039031184 -0.003637950232409234 -0.011034190039031184 0.0457283242863807" free_energy=-2726.69448236 pbc="T T T" config_type=quench 
Hf      10.77653417       1.31554572       8.07846062       1.91317287      -0.63415321       1.49240373
Hf       4.04580383       8.68795676       3.23303078       3.98202738       1.97299732       0.66968696
Hf       7.02221558      10.83801635       2.69782397      -1.01563367       1.32688659       0.73786929
Hf       7.00940310       7.92771179       1.01613614      -0.69869459      -3.39046169      -1.21346893
Hf       3.77728701       5.05297608       0.58585984       2.74676938      -0.33240998       0.70264619
Hf       2.53894054       4.21546954       8.58918263      -0.68125857       1.89108954      -1.20531840
Hf       1.78307820       1.83757339       0.12323905       1.08883884      -0.60561500      -1.13112112
Hf       2.97595535       7.47523904       6.01624726      -1.75012965      -1.33574396       0.61223882
Hf       9.58350996       9.77594527       0.59702055      -3.77889765       2.29654252      -0.61865129
Hf       0.97272168       1.91672687       3.27653976      -0.22771558       1.52019204      -0.25205561
Hf       4.69239555       9.85634112      10.93256723      -2.60718804       0.22617449       2.79633561
Hf       2.62759328       1.97699490       6.22961278       2.37487251       0.62308385      -0.52947240
Hf      10.29894595       5.22774120       2.05001677       1.13232304      -1.14453560      -2.56886094
Hf       7.99613709       7.44348123       7.40373966      -0.99216374      -2.81230855      -3.00351669
Hf       4.41995804       2.41346157       3.08298738       1.24224232      -0.74539157       2.75121303
Hf       7.03668796       4.67396539       1.75109214      -1.56545452       0.04495799      -0.35908901
Hf       8.18398138       3.38055147       4.47767903      -1.76757096      -1.55300345       1.23372869
Hf       4.67024219       7.04889365       8.71655518       2.50936615       1.07174864      -0.38471846
Hf       1.00959677      10.19768843       5.35693425       5.52500734      -2.60124607       1.36596690
Hf       2.27538738       5.48870133       3.66660275       1.21703212      -1.10216419      -0.35536728
Hf       1.96167670       8.22439662       0.65713252      -2.50690506      -0.68332315       0.59632232
Hf      10.53119270       6.07731036       9.86982982      -0.07123663      -1.13374209      -0.82947506
Hf      10.58920638       5.69952692       6.41085317       3.09599854       0.91945323       1.95566485
Hf       7.44081968      10.80312782       8.86818872       0.12180126       2.22887921      -1.75770647
Hf       9.21978126       8.14052649       4.07417177      -0.82432629      -0.60568057       1.31799115
Hf       9.19070889       2.32524079       0.15774982       1.09766152      -0.84989441      -0.22508225
Hf       9.19207576       0.29282346       5.25486955       0.38664050       5.42808938       2.36252065
Hf       1.48521577       9.12550918       8.77253654       0.08900329      -0.55305332      -1.44918375
Hf       5.83678338       6.27846364       4.87080156       1.51671949       1.19336311      -0.65784884
Hf       4.61630637      10.17154807       5.90889001      -0.17888142       2.33037951       0.68314556
Hf       5.28514230       1.96346555      10.71276420      -0.07447215      -2.50927904      -0.05656432
Hf       6.05057210       2.30571478       6.90549968      -2.39501975      -2.14017072      -1.69027805
O        1.17554140       2.67032108       7.42253036      -0.72454574      -0.54921984       0.76731617
O        1.85603543       0.38475210       4.22642176      -1.80132985       3.14436629      -1.77145266
O        5.29764833       3.67842002       0.32025338      -1.64718835       1.74159329       1.67222339
O        1.11716340      10.94356166       8.68348504      -2.41030339       1.51303396      -0.03316860
O        4.74279733       8.10756520       5.27254519       1.51229301      -0.84211470      -0.38898178
O        8.10381179       6.32118666       1.27617002       0.98483522      -2.54390973       1.01144033
O        9.03870826       0.11485486      10.25468556      -0.34214504      -0.00145512      -0.90643194
O        2.88540724       9.39055672       4.84179816      -0.46225196       0.09199105       2.03459144
O        5.75664134       7.51011946       3.07616900      -0.94306448      -0.66255370       0.95562325
O        7.00899512       5.00422852       3.73573060      -0.46948442       0.29232324      -0.66030938
O        5.97219035       9.51399703       1.64587839      -1.52453848       2.09112218      -1.56466494
O        0.12883495       6.26934580       0.69195863      -0.01428619       1.61164143      -1.80196181
O        5.63036043       5.85917444       1.14213337      -1.74691793       1.76701305      -0.90115199
O        4.97945804       1.28684089       1.72240064       1.11207556      -2.13361267      -2.40701264
O        8.84319120       3.90596623       2.34692364       0.03905327      -2.19422634       0.34613295
O        4.53103560       1.72349039       5.34792693       0.22263240       1.82412011      -0.35475660
O        6.10378905       6.57555011       7.49026778       1.68308108       0.27757750      -0.44132263
O        5.84125133      11.08287221      10.16237137       3.14802920      -0.26986122      -0.83205995
O        4.07510557       5.50472074       5.18884978      -2.25498284       1.32108375      -1.36144033
O       10.95111758       0.16597373       6.38062464      -0.87767510       1.25644800       0.41929800
O        2.56099037       7.58905957       3.64116394      -1.31073698      -4.66039042      -0.06464808
O        0.04298715       2.21894696       9.71197059      -1.64039942      -0.93166704       1.21701106
O        2.54189877       2.19803930       2.01980212      -0.68437082      -1.55788938      -0.60599897
O        7.27395269       2.38696700      10.87378026       3.84889780      -0.02952358       1.59010737
O        0.23824507       1.33821379       1.06430800      -2.24312499       0.06125457       2.28440625
O        5.04568697      10.51560892       4.02086030       0.93494591      -1.10110110      -0.72563879
O        7.61926556       1.62878900       5.30670019       1.39902872       0.28940224       0.86127537
O        5.60270802       8.22125522      10.40633653       0.04834497      -0.72289120      -0.25943966
O        9.78844764       4.23041420       5.66895883      -1.78598114      -0.69370532      -1.25589969
O        6.46916109       2.41125720       3.32031188       0.53800991       1.62053548      -0.96171701
O        9.08920756       6.04789855       8.28231854       1.13122607       0.60691526       0.64745184
O        2.92395722       0.10262617       6.48222171      -0.10845101      -1.77981733       1.49804023
O        3.34603348       0.65941542      10.52833321      -0.02127692       1.24551771       1.17286508
O        0.55380447       5.15232957       8.43532884      -0.25998926       0.92107792       0.26431742
O        7.60921227       7.34746295       5.25435884       0.00554865       0.85882945       0.08350783
O        6.05773714       0.14356113       7.01556559      -0.42665404      -0.96777087       0.64905062
O       10.71777852       9.73464866       4.23891091      -3.73648986      -2.24166102      -1.39252987
O        3.31696589       9.34835996       1.38571410       0.25982766       0.09017630       2.36389121
O        0.85678552       4.10617038       2.35582721      -1.04452089       1.81545990       2.29787793
O        9.97228949       1.83132426       4.16502889       0.59424613      -0.64521209      -0.28931249
O        3.07416234       6.26446810       7.73816351      -1.31706627      -1.27834404      -0.67725426
O        9.78468579       7.44591775       6.10243705      -0.29308741       1.06822995      -0.26193487
O        7.36074273       9.06603566       8.07684738       0.63785883       0.97567678       0.98836379
O        1.27036319       6.13046766       5.30495822      -0.33297795      -1.23836196       0.47794193
O        8.56247680       8.37579512      10.84869622      -0.79257833       0.37348760      -0.81640153
O        8.67129479       0.62571927       7.47521716       1.54277817       0.30122151       1.01832600
O        1.17259739       8.40337355       6.99322818       1.74399935       1.28870375      -1.86167239
O        2.98690069       8.96732573      10.23333338      -1.49556676      -1.96943932      -2.25373766
O        5.78782434       2.07588511       8.89481302       1.02112700       0.92776371      -2.61305411
O        9.84285675       4.21699348      11.00219435      -0.94073422      -0.17563727       0.06266395
O        1.91387661       3.07471105       4.72323455      -0.28604359      -0.08059114      -1.92741907
O        4.18270885       5.48318740       9.62834694      -2.34553066      -3.64023291       3.99871897
O        2.06642328       3.67930094      10.50316287       2.71727827       1.27132238      -0.24604977
O        8.60592802       0.21108773       1.68714523      -0.44459117       1.39310158      -0.25205539
O        3.72227377       4.26594552       2.62770780       0.19708131       1.45701040      -0.27431678
O        8.34885581       8.90599994       2.12512250       1.43579985      -0.35479336       2.84875517
O        0.24444078       9.30903036       0.57062228       4.19531692      -1.00772108       1.23352645
O        2.63960992       6.49284904       1.45847284       0.55004543      -0.31791898      -1.26768653
O        0.08074451       7.98782954       9.48783713       0.52103073      -1.29829370       0.46632458
O        6.73704101       3.91665254       6.13258829       1.15297010       0.57824136      -0.95695613
O       10.09335083       6.44361131       3.51787025      -0.51086580       2.19551737       0.77635938
O        8.12320363      10.28245503       4.28465370      -1.98042067      -3.33659700      -1.31973814
O        4.09896224       8.39691682       7.52501414      -1.81298141       4.12813467      -1.00608807
O        3.80129296       3.05834575       7.59541333      -1.04813647       0.48495883      -0.28309837
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2728.80586251 stress="0.03874317806422956 0.00029802097584071804 0.003728941299253791 0.00029802097584071804 0.06297972516888696 -0.015313664162537256 0.003728941299253791 -0.015313664162537256 0.0622126826131253" free_energy=-2728.80586251 pbc="T T T" config_type=quench 
Hf      11.02938735       0.96957085       8.41361978      -4.33407623       3.92091328      -3.39304385
Hf       4.23579140       9.10959629       3.22758616       1.97029589      -2.06277559      -1.60912686
Hf       7.35485359      10.59043652       2.68202438      -1.94121619      -0.64072309      -0.11653275
Hf       6.93903323       7.54942696       1.00640717      -1.36887096       2.54675307       0.22840153
Hf       3.64765721       4.38020002       0.47272596      -1.80505063      -0.27091837      -3.28109494
Hf       2.63593271       4.05927776       8.49838538       0.39599079       1.00911823       1.17998221
Hf       1.45228513       1.37141989       0.20526823       4.79458479       1.66676891      -2.44536945
Hf       3.02174779       6.99164738       6.09508274       0.19511154       1.54649489       1.32311499
Hf       9.63784954       9.70628828      11.03799236       0.86997286       2.04088576       1.35189289
Hf       0.71744698       2.14752911       3.16875398       2.38477970       2.74370913       2.51257716
Hf       4.46671571      10.05390038      11.05480028      -0.07768153       1.37352872       2.00281858
Hf       2.50198336       2.02142247       5.81544209       1.28156885       2.67734508       0.99575758
Hf       9.88099586       5.74772400       2.11174021       2.34119133      -1.48264618       0.13063855
Hf       7.63513180       7.35024980       7.47243542       3.06300007       1.84002606      -0.57378989
Hf       4.85227665       1.79709217       2.85143062      -1.62505830       0.32233310      -0.48286301
Hf       6.79064827       4.41748320       1.47818057       1.52313288      -3.70395371       0.59086109
Hf       8.31036326       3.87740602       4.66966416      -1.81692895      -1.99367846       2.62535008
Hf       4.79379535       6.90418346       9.32513108      -1.61665459       3.73184853      -0.60622627
Hf       1.48051012      10.23802458       5.61354373      -2.55254288      -1.74575698      -0.26084385
Hf       1.72860545       5.45373482       3.60931261       2.19845643      -0.35378164      -0.90935377
Hf       1.40106907       8.23281424       1.02842558       0.45992211       1.46968928       1.06785092
Hf      10.66748748       5.98231219       9.82290721      -2.37154377       1.74482792      -1.20913778
Hf      10.54078393       6.10620013       6.39165494      -2.30344993      -0.31448121       4.24488361
Hf       7.41209419       0.03270316       8.33520305       0.63506782      -0.87205740      -2.10301702
Hf       9.43012113       8.45532536       4.32497164      -2.61692689       1.12568170       0.60101093
Hf       9.47171875       2.65883381       0.63405880      -1.71380029       3.30065422      -3.73934152
Hf       9.30370926       0.65163569       5.21132636       0.62594394      -0.01897308       3.28963604
Hf       1.98610008       9.20769231       9.02442648       3.02860819      -2.56917176      -0.79378121
Hf       5.81773110       6.21782073       4.80236781      -1.92188282      -0.73973400      -1.64547509
Hf       4.82068001      10.07148560       6.30325533      -1.80181718      -3.36715328      -0.95124735
Hf       5.83154425       1.91746807      10.26869420      -0.28103985       1.27837883       1.86397772
Hf       5.69959512       2.60728331       6.75794156       0.59948367       1.53489876      -3.91376507
O        1.49746777       2.67480768       7.70225465      -0.36635263      -1.25401617      -0.84870698
O        1.72087260       0.92892680       4.35849696      -0.19572595      -0.52172549      -1.54104523
O        4.52718034       3.32425100       9.97035314       0.35999730      -0.74679527      -1.69964886
O        0.66856091      10.54599774       8.95201785      -0.58377991      -0.96049786       0.24238087
O        4.86732883       7.93976342       5.56455914      -0.64489134      -0.64781855      -0.19701815
O        8.18244234       5.97046060       1.29364806      -2.60392586       1.86608626       0.56218892
O        9.22600929      10.88256710       9.48552401      -0.35212390       0.00606105       0.77716927
O        2.84767366       9.55574160       4.51318503       0.35605510      -1.20711905      -0.64498010
O        5.42029236       7.36798697       2.98018827       0.78659140      -0.73985102      -0.09003725
O        6.76078117       4.54556396       3.43771777      -0.26080426       1.96862448       2.13515848
O        5.71123578       9.61116914       1.69844245       1.17902665       1.13142445      -0.05153140
O       10.53941428       6.82869875       0.70790096       2.44419508       1.58734175      -0.19682723
O        6.00440478       5.66608868       0.35086423      -2.38890431       3.08424421      -1.57873373
O        4.69935521       0.90779554       0.63856074       1.94985872       0.06818234       0.55465167
O        8.61455091       3.68893294       2.12391713       3.66442214       0.20770927       1.74808111
O        4.49377353       2.23058650       4.98100530      -1.34943895      -1.48926080      -1.98454345
O        6.25987298       6.39451954       8.24584132      -0.87820708      -0.99540266       0.46248737
O        6.00544333       0.00046718       9.70483254      -0.49955293      -0.33234527       1.00618177
O        3.70813584       5.76245540       4.59720244      -1.08242286       0.37445163       0.30038861
O        0.22245325       0.63713500       6.28784261      -0.17698241       0.05327246       1.56878164
O        1.36215677       7.25349377       2.94149912       0.22520537       1.58737689      -2.08971013
O       10.88574359       2.18332745      10.03669592      -0.00995105      -2.32011212       0.30445695
O        2.66970373       1.97438678       1.70793582      -2.96047515      -0.19756143       0.26522752
O        7.47817927       2.70679852       0.25878597      -1.46695232      -0.87643911      -1.40917562
O       11.04249130       1.75057531       1.36759128      -0.53305750      -0.82400007       2.05879088
O        5.32961152      10.41353578       4.23386227      -0.46885007       0.43919885       0.20765984
O        7.59895326       2.26859655       5.40569069       1.32046194       0.25201190      -0.66104569
O        5.61677953       8.47053882      10.59146306       0.42034045      -3.16580156      -0.61321329
O        9.12316674       4.66734938       6.46317676       0.70961721       0.21923420      -3.71561813
O        6.65350799       1.51467934       3.03601967       0.50684052      -1.22631948      -1.23883610
O        9.09541393       6.54425437       8.69827175       1.10212339       0.56904022      -0.50240256
O        2.94861273       0.04998803       6.50188246       1.18371824       0.71162110       0.90563676
O        2.66745348       0.01937407      10.23379955      -0.51031538       0.15147700       0.32635507
O        0.61571906       5.74845442       8.17378590      -0.36670956      -1.47912365      -0.32767487
O        7.41408863       7.06834680       5.51628898       0.33292106      -0.33928890      -0.35821977
O        5.64757499       0.40887213       7.03924499       1.33354220       1.32787224       0.07130579
O       10.45267700      10.09533916       4.39626942       1.91799312      -0.11964816       0.76850279
O        3.11396900       9.58482663       1.59227868       0.17575621      -0.60037638       2.11860322
O        0.34312649       4.48385919       2.54411058      -1.74521951      -1.44389292       0.08944196
O       10.14745248       2.15874124       4.24114017      -0.77420350       0.72704865      -0.89930273
O        3.35669502       6.05920976       7.69320679       0.56075939      -1.49436021       0.48443595
O        9.72501067       7.90727374       6.23253025      -0.17537920       0.12916821      -0.06373236
O        7.06767902       9.31819185       7.42061967       0.09413938      -0.07941174       0.81141126
O        1.03902580       6.06836702       5.53133605       4.05906383      -0.29170712      -2.33544616
O        8.33395924       8.44058830      10.79669420      -1.59407414      -1.38953321       1.45562842
O        8.95482169       0.80871807       7.24043414       1.03386999      -0.27388096      -0.96865428
O        1.77536101       8.45040368       6.73267369      -2.10888562       2.31096714       0.19575511
O        3.02777621       8.68725311      10.66415205      -1.38410880      -1.86255989      -1.93907630
O        6.72853142       2.12805463       8.28375006       0.93548132      -0.55639838       3.89776121
O        9.65510553       4.57605585      10.72703876       1.03742270      -2.67286907       1.82333860
O        1.75161552       3.47027741       4.50722314      -0.14250026      -1.28547964      -0.18733015
O        3.48010579       5.85561241      10.14254468      -0.64353820      -2.00302824       1.17874863
O        1.98134589       3.46592821      10.37978631       1.00885343      -0.40417562       0.78409107
O        8.82589066      10.84978352       1.39525602      -0.33513842       0.67782577      -1.19384084
O        4.94085853       3.33736583       1.48714712       2.47842327      -0.20231691       2.56026916
O        7.98035748       8.68156768       2.71246196       1.00091083      -2.36639119      -0.57566980
O        0.29295985       9.84515620       1.36497172       0.20596697      -2.09022032      -2.68900668
O        2.66549469       5.26128296       1.72318393      -0.83953574       0.99785232       2.57759174
O        0.70335081       7.94803531       9.90182510      -0.27208049       0.44042875       1.20848758
O        6.15088604       4.40335715       6.07436990       1.00562145       1.55647274      -1.55767707
O       10.09054710       6.61390904       3.91695799      -1.28202927      -0.58343056      -0.57961482
O        8.04446756      10.38114152       4.52771460       0.36085501       0.68564738       0.32977152
O        3.91888401       8.65167136       7.83438205       0.66683973       0.84578940       1.88335034
O        3.91933875       3.30523526       7.14839731      -1.63932672      -0.67132235       1.09948441
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2729.86305053 stress="0.0603883569850678 -0.0008295881195272526 -0.012407748791187456 -0.0008295881195272526 0.06849269235697988 -0.014115897146662448 -0.012407748791187456 -0.014115897146662448 0.04032434483268176" free_energy=-2729.86305053 pbc="T T T" config_type=quench 
Hf      10.78852460       0.90140046       8.28221991       0.99855259      -0.78174027       1.29042542
Hf       4.20657930       8.89680924       3.26338295       0.05800955      -1.84772342       4.00390805
Hf       7.27532135      10.52646717       2.81118233       0.52259038       0.34242525      -0.51627772
Hf       6.80629059       7.72747043       1.12592314       4.69937649      -1.23901776       0.71572315
Hf       3.37089293       4.38046294       0.27738507       2.39317446      -1.59581383       0.23632146
Hf       2.57872410       4.09826348       8.60800877       0.66888127      -1.56927735      -2.49739100
Hf       1.64178320       1.28286389       0.12040455      -0.87913828      -0.50849783       1.86204241
Hf       2.92596588       7.09562377       6.08258626      -0.36710637       1.88548272      -0.24983539
Hf       9.53002766      10.05348718      11.08029597       1.01104540      -0.31474799       1.89818242
Hf       0.93320792       2.42354419       3.28500537       0.54690025      -2.45693165      -2.08093446
Hf       4.55245276       9.94260766       0.22805749      -0.73821847       1.35694553      -1.70715344
Hf       2.60119312       1.98778485       5.85325564      -0.45173095      -1.63390307       1.36825621
Hf      10.02612501       5.70770463       1.86326378      -0.58790777      -0.56151273       0.49295356
Hf       7.57218267       7.41954358       7.58558874       0.74358831       0.80532408      -2.44382412
Hf       4.80811800       1.79395911       2.83492127      -2.58806334      -0.09391731      -0.15591563
Hf       6.69281127       4.34924850       1.44724349      -1.17342604       2.63137041       2.30210706
Hf       8.54064778       3.92793421       4.40474969      -1.71676891      -0.15964809       2.05136561
Hf       4.63470687       6.98827629       9.54437130      -1.71629206      -0.82086473      -0.46412494
Hf       1.32099123      10.04560960       5.41403768       1.26009785      -0.65338197       0.21161178
Hf       1.86632942       5.36002877       3.61323497       2.19542993       3.02634514      -0.72247591
Hf       1.45300956       8.25844543       1.18016252      -1.12947572      -0.91914574      -0.81161458
Hf      10.53598754       6.30787356       9.75436250       2.83400323      -0.33685756       0.75725848
Hf      10.62461918       6.32024520       6.40736368      -3.31789888      -3.78086360       2.60741360
Hf       7.36100153       0.05547342       8.28651547      -0.08931166       0.35668816      -0.30851003
Hf       9.20074275       8.35530276       4.35275866      -1.98355166      -2.41808817      -0.83739255
Hf       9.53936375       2.49185431       0.67122713       0.45848956       0.40608199      -0.37355121
Hf       9.42920144       0.84573989       5.24201619      -2.09912053      -0.19043918       1.45423716
Hf       2.20577626       9.22149324       9.08789011      -3.70305317      -0.73636728      -0.89996739
Hf       5.75902055       6.18396985       4.74297271       0.18058756      -1.47982573      -2.16851136
Hf       4.89902288       9.90677056       6.38852821      -0.12066698       0.26828910      -0.87694874
Hf       5.90214338       1.79953014      10.26043496      -0.36149272       5.88159476       0.68974905
Hf       5.69540030       2.65987691       6.39271492       3.23099234      -0.71003746       1.61694593
O        1.61169084       2.54848367       7.90000551      -2.07353214      -0.94217252      -1.01508392
O        2.02555719       0.86522525       4.14106825      -0.83123265       0.41993988       0.50773449
O        4.59374504       3.22943055       9.74375483      -0.53027022      -0.80114870       0.70803903
O        0.18080276      10.33370841       8.98970667       1.20084608       0.78346098       0.02089019
O        4.74168437       8.08984225       5.40331149       2.44925729      -0.45456422       2.48879688
O        7.96876348       5.96170442       1.36959506       0.53542621       1.14447761      -1.57791859
O        8.79723226       0.16816888       9.81977803      -1.30135897      -0.07211247      -1.49291118
O        2.75088775       8.57852287       4.68143611      -3.28990709       3.41792813      -1.98550697
O        5.50898564       7.38642623       3.07776436       0.40824340       0.18813673      -1.94181423
O        6.86276300       5.15090583       3.34377391       0.62251534      -1.43032787       1.57647512
O        6.06732126       9.46103933       1.69534526      -4.30583546       1.03004755      -1.00239328
O       11.06608861       6.89644938       0.74995409      -0.66206772       1.38335909      -0.26325854
O        5.27429738       5.25414613       0.23424963       0.51144480       2.18168119      -0.56685783
O        4.76874041       0.97099493       0.94272473       0.39809009      -1.94178784      -1.40595413
O        8.78413621       3.59737006       2.21770993       1.61486859       0.75222883       1.70052299
O        4.72135051       2.07017813       4.91967707      -2.02824676      -0.47652497      -1.72689038
O        6.12136038       6.50049503       8.42560476      -0.39321230      -0.25963009       0.23053579
O        5.83638885       0.01789789       9.71878420      -0.74543102      -2.75829299       0.05622627
O        3.68200226       5.97928464       4.65438572      -0.52951565      -1.35034173      -0.47499621
O        0.53418015       0.65970532       6.33779709      -1.24861925      -0.11214620      -0.07101202
O        1.27057978       7.14733200       2.88565816       0.63116060       0.83756073      -0.81821407
O       10.77414597       1.48851389      10.36400926       1.26596789       1.46054563      -0.63731896
O        2.51949416       2.23206134       1.72133233      -1.35129155      -0.64428770       0.37895169
O        7.49017070       3.05091246       0.34725744      -0.03953734      -3.96409714      -3.27320567
O       10.94490988       1.43480588       1.68607270       0.50974204       2.31606253       0.39183283
O        4.97482337      10.36316188       4.19012737       1.05984813       0.45515123      -0.30563257
O        7.85969046       2.13251003       5.28775665       2.00819927      -0.09067048      -0.71755232
O        5.79062085       8.33795735      10.54945947      -1.08821155      -0.55436106       0.83780696
O        9.49273604       4.61590661       5.95164824       0.51305986       1.59122261      -0.72769263
O        6.56860222       1.20812882       2.85966886       0.97046243       0.93732429       0.28760853
O        9.22303328       6.97063431       8.54024403      -1.17391598      -0.31850424      -0.03927233
O        3.22171369      10.97763403       6.28384917      -0.08471545       0.31320037       0.36708420
O        2.84899155      10.79649538      10.36783232      -0.28063444       0.76201025      -0.07551155
O        0.10027418       5.17611316       8.31116233       1.07867368       1.11902961      -0.96629303
O        7.26578698       7.02460789       5.51277282       1.58919724       1.49232227       2.03393557
O        6.30729331       0.26564412       6.58750511      -1.75861023       0.97812976       0.21966689
O       10.64788883       9.45849162       4.44565921       4.15392792       2.12752183       0.43171425
O        3.05687880       9.40877595       1.72496523       2.14124144       0.45423712      -0.06591289
O        0.37421397       4.32029543       2.98338198      -1.76500640       0.52083446      -1.96512659
O       10.33835053       2.32485959       4.36088883      -0.63668209      -0.34638241      -0.03790495
O        3.37294947       5.92777101       7.45804180       0.70976953      -2.04260854       2.66999033
O        9.58932746       7.98027518       6.35087882      -0.73356099      -0.27240500      -1.51996951
O        6.82845294       9.21570063       7.69583680       0.34372962       0.04464668       0.22735748
O        1.18047175       6.09819459       5.61343365       2.00805084       0.30915353      -1.61379693
O        8.50036427       8.44177490       0.00478951      -0.38969659       0.27069861      -1.18297372
O        9.09717400       0.45229770       7.29965753       1.11157434       0.71862198      -1.91834715
O        1.28001618       8.92798279       6.99359606       1.41348817      -0.52180477      -0.41213621
O        3.26004873       8.28152925      10.59775262       0.04819366       0.40994182       0.51547978
O        6.98265584       2.18416572       8.55681925      -1.28121771      -2.16074305       0.00833018
O       10.41071017       4.73208958       0.00901454      -1.79600182      -2.65025106       1.21501489
O        2.13473750       3.52556367       4.57573685       0.12864654      -1.37069941       0.72662450
O        2.79792744       5.69439586       9.88520223       1.82216356      -1.61179320       1.69124042
O        2.12850026       2.95919719      10.45625647      -0.05219088       1.60588967      -1.36399330
O        8.41432143      11.01633406       1.36112390       1.73620352       1.10466258      -1.37781341
O        4.90942173       3.58857123       2.22640824       1.07472122      -0.37620893      -0.82148870
O        8.31185909       8.57147367       2.36788084      -0.88330395      -0.48918090       2.97513509
O        0.53481650       9.98122850       0.83204748      -1.00776472      -1.56971955      -0.52733720
O        2.79868518       5.28346697       1.72910628      -1.68144595       1.17081118       3.11656961
O        0.95343703       7.62244417       9.56404759       0.22743266       1.64559374       0.22400585
O        6.55086594       4.25799441       5.68962502      -1.09481278       0.68785414       0.12795060
O        9.88134674       6.32976201       3.85763431      -0.89934677       1.29057150      -0.13560596
O        8.39720217      10.39473053       4.36620716       0.52574819       0.53669095       1.94892738
O        3.91617370       8.83119700       8.09900740       0.32369013      -0.83160710      -0.23615848
O        3.82018897       2.81779356       7.16653657       2.02309646       1.80088063       0.13533473
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2730.65479713 stress="0.045514581584387585 0.009275146202407998 0.001313609600013457 0.009275146202407998 0.04364652152712277 -0.011287465879367301 0.001313609600013457 -0.011287465879367301 0.05692458722463466" free_energy=-2730.65479713 pbc="T T T" config_type=quench 
Hf       0.13759857       0.75599895       8.18132105       0.92346722       0.65371209       1.43294784
Hf       4.19525832       8.56124866       3.13874959      -0.48509669       2.04613814      -0.93805586
Hf       7.03869040      10.64757815       2.85008208       0.13520990      -1.59197801      -0.51354111
Hf       6.61812807       7.50111592       0.99752082       1.53823607       1.39924954      -1.70649690
Hf       4.10337110       4.27444434       0.01901241      -5.18723665       5.37422766       2.10961349
Hf       2.00700863       4.05494066       8.28193467       0.86226757      -0.29260669       1.64051447
Hf       1.86375040       1.85690569       0.31503091       2.51724608       0.58804624      -1.49596204
Hf       2.73437262       7.35187881       6.15426269       3.05873194      -1.40605258      -3.84331886
Hf       9.02282302       9.91674355       0.51744709      -1.13442476      -2.98970053      -0.42325149
Hf       0.41205507       2.53566441       3.52228488      -1.52353294       2.08772087      -1.25637696
Hf       4.44658201      10.46505786       0.28029876      -1.02305527      -2.63440178      -0.03103360
Hf       2.73949090       2.09728361       5.77107840      -0.66725527       1.48580812       0.49233357
Hf      10.05837321       5.54242478       2.12510806      -1.18211853      -1.27207294       0.08579497
Hf       8.16809825       7.45211845       7.24202561      -0.40536865      -1.25983784       1.89989842
Hf       4.98378593       2.10932191       2.96168569      -1.15854291       1.39029370      -1.90659220
Hf       6.93137168       4.22157350       1.61571294       1.91929333       1.45602007      -1.36610771
Hf       8.15517980       3.75768891       4.49283518       1.19274565       0.31494923      -0.41918147
Hf       4.68808732       7.30105461       9.22598418       0.56116428       0.51960639       2.75781235
Hf       1.14172695      10.26407563       5.25929829       1.32289587      -1.35398394      -2.88248698
Hf       2.33009972       5.49595523       3.42529371       1.22450463      -1.28882073      -2.28020770
Hf       1.12275431       8.15874328       0.98801289       2.21352664      -1.67430022      -2.02288540
Hf      10.17023052       5.78276692       9.87656745      -0.64353985       0.54389904       1.17249722
Hf      10.91529480       5.93947609       6.40169424      -2.25242471      -0.71688111       0.39725865
Hf       7.45086287      10.88699839       8.55598919      -0.10023249      -3.27958997      -0.11604983
Hf       9.27911694       8.54457768       4.19077148      -3.27339616      -1.30124778       0.34561751
Hf       9.72858936       2.20819656       0.19798912       0.71651122       2.52011224      -0.30962050
Hf       9.00267033       0.89562684       5.83060690       0.17691859      -0.68156531      -2.14416298
Hf       1.51194803       8.46163847       8.68918957      -1.41545255       0.43558504       6.81870436
Hf       5.96944916       6.31565629       4.84936096      -1.34497113       0.07004413      -2.15221751
Hf       4.63708841      10.03042080       6.10009928      -1.18024728      -1.51121114      -4.06663433
Hf       6.49692767       1.68425786      10.57031904      -0.30560401      -1.40259984       0.98053201
Hf       5.74850529       2.88718176       6.67910364       0.16993562       1.08985974       0.40078850
O        1.11568257       2.45985081       7.27442331       1.12568701      -1.03347752       0.36524185
O        1.47467119       1.18214252       4.38357112       0.70098113      -3.75146407       0.62993254
O        5.63104864       3.26156345       0.14874606       0.32387106      -1.19126646       0.10364020
O        1.17805922      10.34659976       9.03216134      -1.91059937       0.91416526      -1.94510671
O        4.85477004       8.10126931       5.51341272       0.23492012       0.13465054       0.90328136
O        8.24984709       5.92757041       0.70638935       0.36799518      -0.79533760       2.15684215
O        8.34915404       0.53057781      10.31154484       1.61805820       0.15748191      -0.21494871
O        2.85623368       9.04245589       4.61324939      -1.33012330       0.59307312       0.74052650
O        6.00987862       7.35202187       3.14795318      -2.27853657       0.22810272      -1.82204614
O        7.13336624       5.06938481       3.43895980       0.40394429       1.50819532       1.04849505
O        5.92145235       9.41087957       1.75888708       0.48289906      -0.27132210       0.77172535
O       10.90571245       6.70665597       0.92455160       2.14841975       0.87933299      -1.15912360
O        5.68667956       5.91057466       0.30851342      -0.70545461      -0.94938710       0.70528371
O        5.57568719       0.67676139       1.15296663       1.03422521       2.79904058       2.41414620
O        9.13377718       3.78084337       2.68931938       0.02818599      -0.00253671      -0.76282794
O        4.72731496       2.07819567       5.08805722      -0.38320153       0.47893591      -0.32821564
O        6.42657902       7.02805585       8.28542506      -1.02491476       0.41331421      -0.72006163
O        5.93175568      10.79918459       9.99460502       1.25528675       1.23788513      -2.31145874
O        3.87433672       5.94515841       4.94735613      -1.00287363      -0.12602951      -1.19790470
O       11.00503562       0.17828905       6.22844728      -1.46552334       0.91624451       2.67864290
O        2.51202366       7.35747871       2.37222661       0.45409512       0.46414340       1.10580330
O        0.27757190       1.81452200       9.84440767      -2.07801030      -0.53556639       1.23504100
O        3.22041068       2.09709689       1.68517378       0.32183318       0.25211509       0.94698005
O        7.83135074       2.92038286       0.22584567       3.99653535      -0.24592342       0.39345208
O        0.09414524       2.01944024       1.52621148       0.32057193      -1.14892017       0.15392523
O        5.35055928      10.50003103       4.06403928      -0.50006003      -0.00116374       1.38788161
O        7.54209531       2.25548028       5.70604329      -1.51734051      -0.68407828       1.23183381
O        5.03559935       8.48901852      10.86068032       0.26178316      -1.71782373      -1.49451028
O        9.38644254       4.74259662       5.71195831       2.05489902       1.14366725      -0.36686809
O        6.86135503       2.51289071       2.88985597       1.02095563      -2.67380430       1.02154156
O        9.20120026       5.93533070       8.19142411      -1.80346573       1.88369431      -1.49146202
O        3.07591331       0.18086219       6.21789826      -1.09790759      -0.68447595       0.41120215
O        2.94012891       0.50624796      10.62824263       0.17460847      -0.94237062       0.68203659
O        0.17566671       4.91440461       8.48888823       1.32426012      -1.12974847      -0.76673910
O        7.58284021       7.27178075       5.19912479       2.13203173       1.81642690       2.65247971
O        6.15505543      10.57066681       6.92412644       2.59658541       1.68512756       2.56125231
O       10.56835792       9.82293375       4.13952099       5.86653814       1.20369117       0.59219977
O        3.46085935       9.98382763       1.92107242      -0.66177888      -1.41366830       0.81401142
O        0.63410090       4.51797376       2.91903631      -2.13070144       0.91109500      -0.41616233
O        9.88964851       2.12700954       4.57711250       0.03155746       0.28802919       0.25844033
O        1.95615133       5.87510710       7.31452021       0.25453719       1.28520619      -1.09574169
O       10.05693192       7.73342921       6.34179687       0.40917765      -1.60761427      -1.25195852
O        8.53838554       9.15521134       8.04016733      -1.58867162       2.78315046       0.31089776
O        1.33286670       6.50657588       4.80104204      -1.84888322       0.44035773       2.70066720
O        7.85123008       8.52140634      10.71434779       0.57710311       1.06524699       2.08920388
O        8.91422729       1.05314085       7.83113481       1.61382351      -1.09372215      -0.05043865
O        1.47407217       8.75441072       6.82671708      -2.41136622       1.30086213      -4.00989964
O        2.51191137       8.14305820      10.58210642      -2.37851477       0.78334608      -0.66743606
O        6.22699699       2.22075535       8.74088514       0.19729180      -0.22805855      -3.17116157
O       10.60793477       4.18257645      11.02832049      -2.09427293      -2.13018707       0.91944593
O        1.86465821       3.46137240       4.57428023       1.96791146       1.08724598       1.06223855
O        3.61231228       5.70429666       9.67426934       0.59528233      -1.01740824      -1.17384893
O        2.81412068       3.09055974       9.93695367      -0.99845744       1.05288166       0.91074485
O        8.46088295       0.25493204       1.66850825       0.04834222       1.90663558       0.53920746
O        5.21403346       4.02723216       2.47148336      -4.13090629      -0.77925886       0.31919264
O        8.41302598       8.94018349       2.29749109      -0.78042313       0.58349247       1.21055522
O       10.90383897       9.56044947       0.86803131       0.26247615       0.80400181      -0.15604606
O        2.72055280       4.80384643       1.46466388       1.62842797      -0.15452987      -0.40440935
O       10.98328069       7.52300648       9.75297097       2.41070925       1.54056879      -2.15947443
O        6.31535106       4.56801844       5.76367166       0.04181826      -2.27419329       1.85807521
O        9.97364004       7.01360369       3.38394267       0.64575708      -1.77048844      -0.09336982
O        8.35764909      10.49361884       4.78569951      -2.06040882       0.32777076      -0.71502728
O        3.48393351       8.39480453       7.89756455       1.80453938      -1.28354778       0.67064885
O        3.73545780       3.33489066       7.25990473       0.19431549      -0.55022754      -1.27059858
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2730.816277 stress="0.058081691407739215 -0.003479122487267791 -0.004235385082957765 -0.003479122487267791 0.0510086619783486 -0.0058774530396642774 -0.004235385082957765 -0.0058774530396642774 0.05913294744164576" free_energy=-2730.816277 pbc="T T T" config_type=quench 
Hf      10.65900222       1.27385980       8.22104840       2.83391655      -2.49847883       3.04835517
Hf       4.00935426       8.45111544       3.13166363       0.22069453      -1.29649870       0.93265826
Hf       6.91258453      10.64235979       2.91464989       0.65004975       1.97283053       0.42073885
Hf       6.65326385       7.78409246       0.94763175      -0.11720143      -2.67383994      -0.52141974
Hf       4.21811632       4.37626645       0.49506826      -1.19999756       2.42637079      -0.52695644
Hf       2.73690621       4.53983577       8.58385841      -0.48806683       0.49162951       0.49595203
Hf       2.03433081       2.01779313       0.32008965      -1.40388726      -2.07711719      -0.24550396
Hf       2.68046579       7.67784338       6.04905438       4.71139235      -2.16430028      -0.61928546
Hf       9.27803652       9.86710240       0.79096324       1.05997941       0.87356227      -1.68886422
Hf       0.76116000       2.55660295       3.46833518       0.67445827      -3.97228723      -0.64730460
Hf       4.51578116      10.18778763       0.32891914      -2.12752197       0.68833579      -3.12873038
Hf       2.51778240       2.16654152       6.15106787       1.30945875      -2.03285262       1.28291124
Hf      10.32738531       5.34505701       1.53490679       0.97363542       1.17861083       1.32283904
Hf       7.91700226       7.51881255       7.35957201       1.00297237      -0.74549780      -0.88516507
Hf       4.76533489       1.77618995       3.11106498      -1.22852303       1.02902095       0.68770968
Hf       7.30090344       4.35795103       1.56214577      -3.21349686      -2.01592901       0.73113693
Hf       8.65052019       3.42224462       4.44775317      -2.18774889       1.63610526       0.60728940
Hf       4.29863302       7.43238528       9.13452249      -0.75657499      -1.81612454      -3.65338177
Hf       0.86662856      10.02248035       5.04996387      -2.33610994       5.12638472      -0.27479509
Hf       2.26022080       5.30102776       3.60150612       0.86685640       0.70804969      -0.11484345
Hf       1.45079974       8.07802654       0.94835329      -0.64697973       0.62255288      -0.96573471
Hf      10.53350070       5.75866211       9.60656579       0.06960197      -0.53021106      -3.74735955
Hf      10.86346316       6.02980794       6.40471867      -3.11854687       0.24097327       0.01525222
Hf       7.51306514      11.00277105       8.88404551       0.97362518      -0.61256175      -3.42494031
Hf       9.19949639       8.24155598       4.00155065       0.91795330      -0.53374120       0.25730382
Hf       9.55059532       1.90681086       0.51461793       0.96604076       0.55308925       0.54951892
Hf       8.84103004       0.37221986       5.73164838       0.31519670       1.05015205       0.96195385
Hf       1.30063694       8.91070092       8.63371827      -1.51083870       0.90710842       0.69976500
Hf       5.90473917       6.25433505       4.72692476       0.52663150      -0.57291612      -0.93359212
Hf       4.75930513      10.18416729       6.03688590       0.21250362       1.72816916       1.35803779
Hf       5.87958238       1.78744863      10.48544414       0.33402593      -0.68603386      -0.00689320
Hf       6.04012460       3.02483631       6.54620705      -2.42822590      -1.10397223       1.22263354
O        0.96398583       2.26914270       7.47978007       1.74181378       1.69348362      -1.29920678
O        1.49263650       1.01324844       4.56566700      -1.95885608      -0.73666194      -0.22348355
O        4.35329970       2.78255781      10.25871509      -0.37966862       1.87752633       1.34064695
O        0.40967875      10.67062843       8.50795440       1.54545610      -2.01649923       2.15161126
O        4.81356218       8.34793501       5.21116453      -1.25418304      -1.74364407       0.58005989
O        8.42702273       5.89214328       1.44390650       0.43293521       1.17327037       0.12008363
O        9.04453286       0.24373812      10.40573262      -1.43818611       0.05323347      -0.63628926
O        2.33605139       9.01188824       4.34719875       1.30941063      -0.70402539       0.04605305
O        5.53766526       7.10219401       2.89493872       0.58936978       0.72213187      -0.96368959
O        6.60785651       4.51768452       3.52890200       2.18736927       1.04071113      -1.39677079
O        5.64064942       9.41380793       1.76308035       1.89336566      -2.72150717       1.40069529
O        0.40358802       6.51452311       0.00124292      -1.12053862      -0.69625132       3.29654962
O        5.99216711       5.72988808       0.36286477       0.03468020      -0.86832456       1.68345593
O        5.43750770       0.48887167       1.20266576       0.19387168       2.79933561       1.61805815
O        9.07215949       3.30934344       2.28801238      -0.27086322       1.76841837       0.22528942
O        4.67353087       2.22739857       5.17380849       1.44276150       0.75030898      -0.83384508
O        6.10642883       7.18266139       7.90227553      -0.84651723      -0.27158369       0.58812626
O        5.96968508      10.79399044      10.00885924      -0.64499810       0.50320015       0.31744194
O        3.72857122       6.21396758       4.51684169       1.02310815       0.91129859       2.15859200
O       10.68659131       0.06319394       6.45708291      -1.66707391      -0.19012838      -3.06850975
O        2.26175906       7.14344186       2.47090511       0.09497162       0.89638925       0.72571777
O        0.06512252       1.84367923      10.35689043      -0.14191403      -0.11776222      -1.25197098
O        2.82785597       1.92102332       2.35979855      -0.82714672       0.86197962      -1.93019977
O        7.36293777       2.75504603       0.12374143       2.37159493       0.97991871       1.23793776
O        0.30807213       1.55034750       1.62575768      -0.22862806       2.32357738       1.30301058
O        5.00607501      10.46036454       4.07095962       0.43463496       1.06606569      -2.40428926
O        7.58184055       2.11296891       5.84173550       2.16349016       0.38142698      -2.28637460
O        5.17633498       8.27441142      10.50161228       2.33418682       2.00129291       3.98548983
O        9.64452519       4.81023862       5.39043258       0.02794024      -0.33619010      -0.21308470
O        6.62651904       1.54047426       3.26914902       2.27424766      -1.96713498       0.61279096
O        9.14955512       5.95772409       8.01777395      -0.15955956       0.87607290       0.88912945
O        3.18801631       0.38198825       6.09175974       1.43259277      -3.32515166       1.61489896
O        3.10973987       0.48876304      10.81940770      -0.36116221      -0.42009379       0.68937325
O        0.75201384       5.22215851       8.11715676      -0.26620797      -1.39087577       0.54855829
O        7.53752073       7.35505486       5.03143896      -0.27253863      -0.12707498       0.61461180
O        6.38026331      10.85837509       6.88900277      -0.11312199      -0.13685336       0.34360686
O       10.32957991       9.89269016       3.85863464       2.37050812      -0.61471052       1.81671259
O        3.23378897       9.02694509       1.39456647      -0.56045173       1.60666517      -0.24750564
O        0.55687799       4.57592945       2.87989342      -2.52297542      -2.28463012      -0.99135608
O       10.11594081       2.22257341       4.61013255       0.10398835      -1.36511378      -0.36905504
O        2.93523411       6.54167501       7.71485665      -0.71415821      -1.84715624      -1.39569004
O        9.88215147       7.77347224       6.08919149      -0.47560789      -0.64268946      -1.32788761
O        8.06347019       9.25824204       8.22366897       0.41427773      -0.15329538      -0.02011869
O        0.91620473       6.11350568       4.86221832       1.37606487       1.56676291       2.75651931
O        8.24055243       8.33933555      11.10541511      -0.78547287       0.22308510      -1.07450924
O        8.78719951       1.09265406       7.74644174      -1.01783754      -0.78039657      -0.63572935
O        1.17087274       8.71484975       6.59727094      -0.48583455       0.32523213       0.17645206
O        2.34810702       8.02890933      10.21005384       0.37954666       1.69868089      -0.66220940
O        6.38467628       2.13936773       8.60110319       0.28429470      -0.57635791      -0.78389208
O       10.01763886       4.14943622      10.90636857       0.13032556       1.64504283       0.84595574
O        2.36190884       3.38155603       4.72339694      -2.21419917       3.35917948      -3.24310967
O        3.62324273       5.70788601       9.98678897       1.90923971       0.07705379      -1.07515633
O        2.34942847       3.77209108      10.36097461      -2.32497660      -1.16005085       1.02857832
O        8.58723062       0.48136252       1.80344005       0.17720638      -1.11482884      -0.51653603
O        5.26146435       3.24121515       1.75598073      -0.06378144       0.50409378      -0.45953356
O        8.27717349       9.02812747       2.26549148      -2.35166912      -1.10866701       2.45883003
O        0.05723638       9.74179216       0.52119684       1.42453588      -2.64494247       1.08711459
O        2.82673923       4.94988217       1.81626342       2.58621724      -2.19717001      -2.41437382
O       11.08944668       7.53388017       8.80928545       0.22889888       1.33662401      -0.15653592
O        6.71513390       4.77517048       5.93143590      -1.40935964      -0.77606956       1.17611099
O       10.46820847       7.13364414       2.83362148      -1.49305617      -0.14857227      -0.82480621
O        7.96477270      10.04591916       4.64867164      -0.59892890       1.16396624      -0.42713790
O        3.69347675       8.76540371       7.59003047      -0.81568813       1.63021518      -0.26549492
O        3.85411205       3.29300725       7.36392111      -0.98301653       1.46758721       0.75100343
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2731.20928716 stress="0.051313759414957014 0.010047193537228279 -0.008975842265641928 0.010047193537228279 0.051041694210446444 -0.006321597992699907 -0.008975842265641928 -0.006321597992699907 0.055521301144428735" free_energy=-2731.20928716 pbc="T T T" config_type=quench 
Hf      10.82741879       1.31692337       8.15737485       3.07009859       0.94509495       1.62122621
Hf       4.00895051       8.43032596       3.09351386       1.63260078       1.05233510       2.35795687
Hf       7.33621550      10.80006773       2.75730938      -1.63277369       1.10869059      -1.70147228
Hf       6.92056364       7.68441652       0.97004036      -2.23692094      -0.78967033      -1.69068893
Hf       4.22612298       4.61994837       0.55377737      -0.33577861      -0.36641514       0.23861412
Hf       2.79482126       4.54698426       8.62219435      -0.50612048      -2.54310643      -2.01659093
Hf       1.95020577       1.80876826       0.45503956       0.17248634       3.40432604      -1.00064128
Hf       2.84133823       7.52650775       6.05523964      -0.12957636      -0.34138867      -0.42340723
Hf       9.47344706       9.71805267       0.61001575      -3.21929821       1.58215767      -1.72676933
Hf       0.65449085       2.51302733       3.59381047      -0.12129914       3.06315271      -0.83909348
Hf       4.35760448      10.21589944       0.25718639      -1.52992101      -1.92210183      -2.24993604
Hf       2.67266940       1.95980511       5.94048020       0.34088229       3.62158969       3.43189644
Hf      10.09073048       5.30500265       1.51198802       1.47878998       1.84636607       0.25615935
Hf       7.96660198       7.43848879       7.36169807      -2.28500066       1.78717512       0.41661885
Hf       4.52373938       1.57830269       3.05207741       2.41135513      -0.72252786      -0.21701373
Hf       7.17878458       4.22629181       1.50631614      -2.99854368       2.15724930       0.45045221
Hf       8.44923529       3.61024053       4.50332933       0.87797634      -0.95082976       3.04445506
Hf       4.30676929       7.51715755       8.95275150       2.43437764      -1.41389292       0.91665909
Hf       0.84785751      10.20608384       4.95864546       1.67283601      -2.06063402       1.69778142
Hf       2.25680006       5.37135975       3.60746745       0.35829466      -2.54856618       1.02918043
Hf       1.41942770       8.16448546       1.01057156       3.08134369       0.12549210      -1.63127983
Hf      10.64823460       5.96072109       9.61744382      -1.11004900      -1.02408219      -0.57190347
Hf      10.76336947       5.85095275       6.62287148       0.48607097      -3.22734181      -1.34619427
Hf       7.41439209      11.06120858       8.75306462       0.63740877      -2.17859141       0.45122899
Hf       9.13401821       8.12441322       3.89868512      -0.67807798      -0.54473743       2.11964267
Hf       9.62267717       2.21257232       0.56388165      -2.66019294      -0.73670978       1.20938098
Hf       8.97060785       0.27822279       5.63222347       0.20126137       4.09721448       1.46089341
Hf       1.24123606       9.10269271       8.72026627       1.57801333       3.17559061      -0.53522859
Hf       5.88320928       6.11543015       4.79126453       1.08805959       0.82423065       0.39233089
Hf       4.58348614      10.28647313       6.02445718      -2.72641626      -1.39542851      -1.43862036
Hf       5.86752886       1.81571349      10.68957931      -1.56891123       0.23304912      -0.49988499
Hf       5.97896442       2.74086489       6.64483101      -1.04063193       1.86540928       0.02144193
O        1.50456984       2.71472864       7.45857562      -0.41623698      -2.02179995      -0.44048820
O        1.62777967       1.09912178       4.47895761      -0.46567506      -3.70363559       0.27610964
O        4.46612224       3.11279095      10.43644422       1.04021782      -1.66531069      -0.96949239
O        0.31008578      10.90607889       9.06234678       0.91498754      -1.62990696      -1.14004547
O        4.77665443       8.37484433       5.12654099      -1.23238600       0.22563458       1.39963963
O        8.17350222       5.99959062       1.00635852       1.30833234       0.37661656       0.56283431
O        8.55021657       0.23470459      10.45240032       0.14792724      -1.14084880       0.33637593
O        2.46369174       8.85733191       4.53941902      -1.49356066       1.31988557      -0.94614282
O        5.88474187       7.12721030       3.14337249      -1.12510123       1.87866032      -2.33553605
O        7.32531915       4.98550946       3.70844962      -0.42773158      -0.63782502      -2.40491526
O        5.76861444       9.69705715       1.63300781       1.44368708      -1.44141860       1.24363131
O        0.48895308       6.55116461       0.21696165      -0.91757800      -0.62261016       1.03083410
O        5.74426493       5.78385767       0.97984996       1.10620950      -0.15194444      -0.86222822
O        4.77759545       0.80324679       0.99704242       1.50322395       2.03980841       1.98193164
O        8.97422142       3.78345761       2.18523092       1.78441553      -1.53861806       1.52492283
O        4.64438952       2.11955826       5.09747806       0.26725202      -0.15321442       0.87052746
O        6.04762353       7.12349099       7.98781076      -0.22540154       0.46130848       0.41488009
O        5.63589568      11.05511718       9.94042384       0.17569074      -1.84475424       0.60501106
O        3.88841744       5.97430209       4.95235335      -1.60089423       0.60868200      -0.64611121
O       10.91098036       0.20964210       6.27142444      -0.21999998      -0.42883289      -1.39482760
O        2.63611254       7.01204288       2.51874886      -0.56254529       1.62972493      -0.81826964
O       10.46699165       2.03953062      10.14230709       2.67766800      -1.38351921      -4.25965271
O        2.88408024       2.04109987       2.17308932      -1.35126498      -0.74395624       0.23062660
O        7.53811131       2.60923543       0.25205456       1.41870403       1.15193228       0.65405389
O        0.31709044       2.13133364       1.66032466      -1.52964340      -0.82502745      -0.53605283
O        4.46623287      10.72738431       3.80973469       0.30092073       0.74859697       0.88845765
O        7.70478414       1.92445628       5.74827937      -0.24878113       1.09590660      -0.61990449
O        5.14577621       8.22161910      10.61383535       1.08513123       0.54869268       1.38541812
O        9.91442321       4.42684629       5.53999970      -1.59163975       0.19915927      -0.48561455
O        6.68684694       1.49402970       3.26045360       0.40119127      -1.34650949      -1.16537686
O        9.11577155       6.15728957       8.30710335       1.13474220      -1.02381910       0.35309534
O        3.05569619       0.28118647       6.89454869       0.87620456      -0.28804813      -2.10811324
O        2.60511248       0.26927090      10.78539743       1.02984802      -1.57301229      -0.32484831
O        0.53603553       4.98925221       8.25099804       0.91735293       1.14924190       2.10424101
O        7.23025278       7.34632267       5.49779362       2.19263840       0.46167306      -0.39025726
O        6.08937954      10.76941200       6.85887208       2.40808711       1.17273881       1.04255441
O       10.42586032       9.55423899       3.80902193       1.96658645       1.47662034       2.03003050
O        2.93409204       9.48852056       1.81309415      -0.17728538      -0.67812539      -1.39085538
O        0.45765257       4.63726957       2.89867957      -0.71595164       0.06791076      -0.65307386
O        9.99236810       2.08148790       4.40188176      -0.62563222      -1.26631685      -0.35217774
O        2.93155389       6.47864180       7.67966577      -0.32710047      -1.58566431       2.25700727
O        9.96183733       7.35671119       5.98574604      -3.51757294       3.53303409      -2.27531167
O        8.15050170       9.29262430       8.00734266      -0.16705276       0.08652019      -0.96099244
O        1.28737294       5.98764629       5.63203409       1.72563361       1.95607234      -1.48987159
O        8.28776361       8.52986472      10.74585123      -0.66808281      -0.86357314       1.33622914
O        9.05679453       0.86919648       7.62338330      -2.50503904      -0.62485388      -0.01235304
O        1.05096758       8.97518654       6.66017443       0.99522630       0.28019379      -0.64849168
O        2.58192225       8.47869864      10.29930150      -1.77994280      -0.69096832       0.52377017
O        6.45949210       1.66529377       8.62196254      -0.12284178       3.80705041      -1.94264631
O        9.86519604       4.26508659      10.80175639       0.88232855       2.44535556       2.17362571
O        2.10025739       3.54687220       4.66901127      -0.63752989      -0.62993020      -0.90338705
O        4.05026533       5.44165309       9.78592448      -0.75752821       2.48535025      -0.34114310
O        1.97116819       3.56864313      10.53225979       0.91076582      -0.02753030      -0.51960474
O        9.16522287       0.14894588       1.91304688      -1.51643479       0.38761464      -0.10993341
O        5.45378136       3.32016881       1.70932669       0.14322890      -0.79734974       0.27444976
O        8.15190479       8.71492628       2.17117485       0.60196456       1.28271871       1.01058371
O        0.23914433       9.49758986       0.30778978       0.10089136      -0.41721590       0.84769765
O        3.28433382       4.45897019       2.19199532      -1.73583440       1.62276334       1.85764165
O       11.03368625       7.84181090       8.87018860      -0.42907732      -2.09000693       0.85307312
O        6.71939403       4.59623898       6.02225814      -0.25752003      -3.73419538       0.65880207
O       10.19855225       7.25914787       2.63830836       0.84380256      -2.23676144      -1.07644095
O        7.96918245      10.18570522       4.44865742       0.24792814      -0.94108294       0.82650726
O        3.53230675       8.91340612       7.79945720      -0.13571442       0.23232040      -1.94611349
O        4.09439699       3.87697683       7.10360121       0.18944887      -2.10669998       1.68851635
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2742.52940955 stress="0.06502590390938252 0.008192302483758724 -0.006130306829153302 0.008192302483758724 0.0503423939676052 0.0080148739803656 -0.006130306829153302 0.0080148739803656 0.05912326774728581" free_energy=-2742.52940955 pbc="T T T" config_type=quench 
Hf       0.09761752       1.07877460       8.05262194      -0.59907297       1.17699636      -1.19898361
Hf       3.84364189       8.43767883       3.21952075      -0.90603726       1.52380542       3.16472689
Hf       7.18036116      11.06236275       2.56928093      -1.98473089       1.03588344       0.14728991
Hf       6.89941939       7.77180002       1.16894717      -0.24003888       0.55838213      -2.66089929
Hf       3.36392205       4.42203890       0.75152467       1.25880909      -2.56497576       1.21883066
Hf       2.71274675       4.01184898       8.43041715      -0.32502319       0.97961317       0.42923018
Hf       1.58380396       1.90231903      10.72525669      -4.54592649       0.61040395       2.75818410
Hf       3.14102461       7.35847382       6.50634485       0.16310255       1.16474436      -0.37241475
Hf       9.11315687      10.02240959       0.37728949       1.28980537      -1.94697354      -0.08988399
Hf       0.77917163       2.48750066       3.09631003      -0.96040326       0.09423275      -0.71621295
Hf       4.62258216       9.87846426      10.97282841       0.39280166       0.91236657       0.88109235
Hf       2.64694902       2.15096918       5.73422330      -1.70293763      -0.85914436       0.59947596
Hf       9.96907446       5.66691785       2.08164063       0.74707325      -2.06518279       3.69897275
Hf       8.31846210       7.55420514       8.60632344      -0.42202968       0.38573020      -1.15605181
Hf       4.11483304       1.85533944       2.65559334       1.46535724      -0.52476667      -1.56416213
Hf       7.32743844       4.49790015       1.21038950      -1.40615324      -1.40804137       0.79012779
Hf       8.43590709       3.70702421       4.64313905       0.74322286       2.96130172      -0.44711504
Hf       5.04963131       6.24931540       9.66407986       1.20623845       1.66995673      -1.68470592
Hf       0.96745078      10.02778257       5.98950511       1.78095256      -1.77145615      -2.91771721
Hf       1.95839702       5.58369995       3.76602256      -0.29745761      -1.31670504       1.44695882
Hf       2.10998202       7.77804459       0.53632732      -0.36771223      -1.48866876       0.63205662
Hf       0.12068968       5.46946078      10.28157999      -1.43285449       1.52538897      -0.40155906
Hf      10.79949415       5.95893413       6.96559322      -0.62112735      -0.72400086      -2.37651464
Hf       7.48590691       0.14301376       8.51934225       0.43688697       0.04284475      -1.49288780
Hf       8.91615631       8.44063540       4.17390025       1.84705066      -0.61481086       0.29880509
Hf       9.32958636       2.21317045       0.06144841       1.61299770      -0.12825448      -0.16771162
Hf       9.35698219       0.74094733       5.37489890       0.67215881      -2.54259162       0.07991390
Hf       1.08094365       9.32695025       9.26033912      -0.74588433       0.70539770      -1.58219509
Hf       6.01546152       6.06865904       4.28978254      -0.24159544       0.17058318       1.94120861
Hf       4.60558963      10.58296647       5.69502243      -0.68732182      -3.32651034      -1.47264184
Hf       5.19037561       2.04086362      10.07239340       0.08196687       1.57803481       2.77172656
Hf       5.93000793       2.54357520       6.39789951      -0.38724559       0.92257725      -1.44647130
O        1.54569340       2.45923912       7.61229868       0.23363885       0.19445363      -0.40858136
O        2.41631639       1.37408855       3.74462539      -1.16102940       0.25527083      -1.38038911
O        4.41952696       4.36431390       9.75000496      -0.12376774      -1.59455285       0.54542317
O       10.94792020      10.16560340       7.56229021       0.79660314       0.00448408       3.40104888
O        4.77356680       8.57218010       6.15547095      -0.98322648       2.19405538       0.65215384
O        8.27641885       6.36728633       1.59341008      -2.02811778       0.02307687      -0.60930153
O        8.90890074       0.33878784      10.03496250      -0.91945231       0.69518456       0.32163769
O        2.48333550       9.01013505       4.74673934       0.20130689      -0.95562802      -0.40543162
O        5.64381659       7.46701335       2.72096866      -0.48553438      -0.18998137       0.37961383
O        6.71010526       4.63852670       3.21408835      -0.26333561       0.04150965      -1.48744611
O        6.28271344       9.88819411       1.13427578       0.43975049      -0.52289220       0.55221282
O        0.24607723       6.35849627       1.09225641       3.41338601       1.71048522      -4.03749722
O        6.32815288       5.83409195       0.17264294      -0.08520563      -0.13573026       0.31800011
O        4.16803410       0.79726768       0.63574180       0.10042434      -0.72505080      -0.06821149
O        8.93166245       3.90201378       2.68391208      -0.26523825       0.36994198      -1.04536902
O        4.48992115       1.90641577       4.85666651       0.88708161       0.26035215       1.59729562
O        6.59497194       6.76591500       8.34537364      -0.21035403      -0.66381942       1.74473768
O        5.76060368      11.03079733       9.71754673       0.14352216       2.27616877      -0.53538548
O        4.01383709       6.61890192       4.81057062      -0.29428469      -1.27453234      -1.62322248
O        0.32918505       0.86095579       5.79899038       0.63282797       0.33995785       1.53256213
O        2.30809243       7.18079301       2.59283126      -0.28572550       0.24568789      -0.94348649
O       10.92551848       2.30509321       9.63219465      -1.57428479       0.29217034       1.37936963
O        2.30009189       2.85758012       1.48883022       0.70630819      -2.17658206       0.19366879
O        7.33450596       2.94238004      10.97337901       1.15444724      -0.89776062       0.37462408
O       11.05591858       1.89952786       1.12584594       0.15245951      -0.09894824       0.46110913
O        4.69036678      10.33098822       3.66683545       0.36841913      -0.59785418       0.51007036
O        7.81375485       2.04972621       5.38222478      -1.40394391       0.45281604       1.27320513
O        5.39625486       8.03375248      10.72113373      -0.24560029       0.46088049      -0.08141687
O        9.90671846       4.64186681       5.79540980      -1.24873448      -0.95699117      -0.29205226
O        6.03503941       1.50813753       2.86382547       0.63772535      -0.63778409      -0.66179948
O        9.78204901       6.20706933       9.11873256       0.24925263      -0.53865878      -1.02136296
O        2.77100723      11.06986279       6.24268807       0.85260417       2.12669706       0.57124276
O        1.28691476       0.34368608       9.48401174       0.39762812      -2.12691525       0.51079141
O        1.20000343       5.29699089       8.11317999      -1.03296464      -0.89734873       2.18803088
O        7.53105700       7.15705930       4.78164876      -0.64876258       0.42755525      -0.76566398
O        6.00572690       0.41683247       6.71010115       0.56707746       0.63867918       0.51649446
O       10.37257784       9.71604045       4.92383901      -0.97399507      -0.03906546      -0.11325991
O        3.42769090       9.09610603       1.37565647      -0.15155676      -0.16363105       0.55754222
O        0.44377433       4.35749896       2.69405346       1.24297420       1.56233366       1.44410893
O       10.02839214       1.94385645       4.06922765       0.71719233       1.70641135      -0.95529278
O        3.64752159       6.17424633       8.07483405       0.50127258       0.29120193      -0.09458212
O        9.39912273       7.28786014       6.80431769      -0.17451223       1.19890135       1.06977739
O        7.80385772       9.48490822       8.06533002       0.34218004      -0.14824703       0.48863925
O        1.37259328       6.29082239       5.71652945       0.50817047       0.56158260      -0.76936920
O        8.24908590       8.36647879      10.71310376      -0.21828410       0.17121992      -0.81823598
O        9.25001991       0.97748242       7.53287451      -1.61663274       0.43756145      -1.36208680
O        1.81567039       8.68320946       7.41494179       0.24805881      -0.47279051       0.52808494
O        3.36644698       6.23880170       0.01231165      -1.29569104       2.65194931       0.29258851
O        6.27641444       2.45842929       8.30771704      -0.66535719      -1.08621396       1.75189802
O        9.73071076       4.37411762       0.11491717      -0.40669781      -0.39351977       0.61710215
O        1.82764927       3.63391226       4.77764399      -0.53132926       0.17327125      -1.00100537
O        1.51200202       4.10787059      10.56867525       2.10405853      -0.70432887      -0.54470677
O        3.15149621       2.25065867       9.81822033       4.11794532       0.83898360      -2.22397844
O        8.69709837       0.62589698       1.50617486      -0.29890683       0.56521879      -0.76500723
O        5.06767082       3.21349511       1.04621140      -1.58311355       0.80488356      -0.70620055
O        8.55259855       9.03479479       2.24904976      -1.26662269      -0.03498524      -0.03465683
O       10.91458737       9.50331405       0.12616695       0.83407828       0.73647012      -0.83396845
O        3.43993436       4.72336439       2.74964661       0.04935049       0.33775967      -0.54271488
O        0.85590093       7.52917541       9.98488283       0.69156937      -1.40310952       0.60289857
O        6.59375246       4.43225347       5.68639166       0.27144470      -1.34466553      -0.12375988
O       10.06610973       6.91993807       3.61439991      -0.11990474       0.59834804      -0.05578762
O        7.98036981      10.74931563       4.28011711       0.71198426      -1.27400552       1.21094271
O        2.83699346       9.16015424      10.11371856       0.28885123       0.11978718       0.51283353
O        3.79566452       3.30942708       6.98245202       2.17370097      -0.44587898      -0.89895049
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2731.95657544 stress="0.05871143930001353 0.010373238146304626 -0.008044182952541558 0.010373238146304626 0.08528282594198243 0.00046388251479346517 -0.008044182952541558 0.00046388251479346517 0.061628361497808724" free_energy=-2731.95657544 pbc="T T T" config_type=quench 
Hf      10.38722815       1.03601870       8.45236136       1.34391153       0.36793416      -0.75249053
Hf       3.94391119       8.79128304       3.18471175       3.78201566      -1.43073536      -2.48194123
Hf       6.80448464      10.86337042       2.87243870      -2.07192231       0.73480230      -0.25963220
Hf       6.98526785       7.89068208       0.75945335       1.29498902      -0.73130280      -0.06109825
Hf       3.08056064       3.96135168       0.49975813       0.13067018       2.42948576       0.31544771
Hf       2.69798714       3.95337324       8.45307156      -0.92702165      -0.87804873      -1.65259991
Hf       1.40214027       0.88132963      11.02077257       0.05736553       0.02192020      -0.82102229
Hf       3.02769657       7.10042538       6.49445861       0.87587667      -0.61960684      -1.34347969
Hf       9.42078381      10.45286994       0.21622079       0.17235541      -4.24238381       0.41390744
Hf       0.89397828       2.23132570       3.07808047      -0.54870809       2.41520794       1.62666711
Hf       4.56849927      10.08891043       0.07542862       2.04106957      -0.22609218       1.19445599
Hf       2.52725700       1.93117459       5.93694350       2.87373254       2.34378888      -0.36034821
Hf      10.15836394       5.57268486       2.00772750      -0.11268302       1.11932700      -2.32009373
Hf       8.03135806       7.62043395       7.40178831      -1.07136482      -3.99226508       1.45604472
Hf       4.67808612       2.35972702       2.78562034       0.91392721      -1.42148565       0.35801305
Hf       7.07027737       4.65988655       1.37759282      -0.72732138       2.12691016      -1.82247738
Hf       8.52213376       4.22384385       4.58219913      -1.26910899      -0.10927242       0.98587161
Hf       4.94289629       6.27291594       9.64586430       2.03268082       2.20000253       0.40286264
Hf       0.89301583      10.25363635       5.18364286      -0.14141676      -0.92495868       0.38935459
Hf       2.22882476       5.17232699       3.82513009       1.06813332       0.33873944      -0.69225236
Hf       2.15548144       7.27585717       0.88953988      -0.49403310      -0.71196960      -1.14281345
Hf      10.90358172       6.25380868      10.00557157      -0.29129784      -2.85419943       0.54872105
Hf      10.95033906       5.93080800       6.60323273      -0.94137298       0.10830946       2.11300702
Hf       7.28878850       0.06871709       8.50566439      -0.72978318       1.16892569      -1.68325362
Hf       8.85682930       8.26854694       4.37285971      -0.57584013      -1.64938697      -2.95577506
Hf       9.40961666       2.36547243       0.79261524       0.51859310       1.75327067      -0.55001698
Hf       9.13517572       0.86420226       5.26866582       0.68650686       0.26336143       0.63587653
Hf       1.84051796       9.14524790       8.57541235      -1.13233952       0.61941388       0.74729187
Hf       5.81724337       6.34445586       4.68314376      -0.85629466      -1.76593437      -0.17113482
Hf       4.46197818       9.99990813       6.19248511       1.41823669       1.48486752      -0.97650207
Hf       5.93835169       2.55289530      10.19476896      -2.91601359      -0.41772778      -2.01555156
Hf       6.05189965       2.66326500       6.36763177      -0.79527574       0.28148493       0.02279489
O        1.54876148       2.65045207       7.33651529      -1.71285400       0.47547385       2.27617209
O        1.47876471       0.83431971       4.42734145       0.19498309      -0.98467615      -0.45687927
O        4.35038335       4.29110010       9.72868944       0.08229922      -1.10816409       0.39667691
O        0.61645248      10.76383099       8.98711276       0.87752502       0.03325688      -1.32234107
O        4.79731795       7.96983312       5.94789194      -0.45844866      -0.47235233      -1.78267519
O        8.45019342       6.30466897       0.81904505      -1.66389769      -1.55819985       2.36749917
O        8.97414222       0.43131750       9.75435162      -1.00397090      -0.91883903       0.35421392
O        2.71639664       9.11214243       4.58467319      -2.30965509       1.78688168       3.76622777
O        5.60005858       7.56449802       3.22784286      -2.00661057      -0.13124053      -0.40351906
O        6.73373601       4.94860893       3.24612429      -0.13126823       0.30827050       0.24218287
O        5.86527228       9.31846220       1.60671184      -0.65829112       2.99197231      -0.27567504
O       11.09924440       7.01219927       0.99341264       0.36865503       0.21382257       0.14076000
O        5.89306186       6.11721210       0.35935417       4.08001317      -1.07714949       0.23332357
O        4.67078001       0.67434709       1.84279642       1.07465551      -1.36274826      -0.82122358
O        8.88577438       3.70913617       2.33998197       0.02445905       0.22232738      -1.64201188
O        4.46113335       2.34723498       4.87815798      -0.01811588      -0.92394439      -0.77833813
O        6.55031123       6.51565662       8.33167779       0.02450029       1.11766404       0.29762578
O        6.03069431       0.51269202      10.15285400       0.15511188       0.04287956      -0.12941445
O        3.94009769       5.71383724       4.91756667      -1.16303607       0.76985764       1.21115479
O       10.91211475       0.22990098       6.55884971      -0.09188024      -0.85534743      -2.60514959
O        2.50398314       7.13891882       2.79737873       0.26551849      -0.60892848       1.00050612
O       10.75109392       2.04976575      10.10592961       0.41660454      -0.16226276       0.57775223
O        2.42194284       1.81703483       1.84291460      -0.38686838       0.66066137      -1.49459160
O        7.49648025       3.14448723      10.91537022       4.32950580       0.13250478       2.15547876
O        0.02280803       1.50645676       1.34438795      -1.12293714       1.06765054       0.91829520
O        5.29489737      10.31680386       4.25284613      -1.33461073      -1.19733933       0.09999503
O        7.97601416       2.32869919       5.55374365      -1.53577273       2.60708481      -1.65164368
O        5.36070099       8.39812697      10.24625371      -0.88303144       0.88249227       0.78632439
O        9.91366291       4.46365062       5.90590334      -0.61038142      -0.30427765      -0.43404044
O        6.55480717       1.75480567       3.24018206      -0.11383061      -0.37368915      -0.82117317
O        9.52199113       6.35631089       8.60473420       0.26191786       1.87061238      -0.29461708
O        2.87181991       0.09534184       6.81158748       0.01608482      -1.34599523      -2.11757091
O        3.17702743      11.09324118      10.35291976      -2.13521450      -0.30225465      -0.13435492
O        0.78914274       5.25873659       8.25520507       1.21534001      -0.32420975       1.73215464
O        7.23337618       7.42849492       5.38148769       3.42096096       2.43042910       2.26498399
O        6.11284668       0.61663009       6.98135483      -2.09069996      -1.56391706      -0.97102420
O       10.50741744       9.36582456       4.22135591       1.82016772       1.55918916       1.20996869
O        3.23349418       9.14809150       1.34253224      -0.29420990      -0.27582002      -0.50925302
O        0.41627443       4.53189854       3.05818136      -0.26546717      -0.43726792      -1.81677552
O       10.15337139       1.90245121       3.90934443      -0.08114539      -0.58193417       0.76042557
O        3.54835226       6.08255671       8.01614916      -0.57283387      -0.78770704       0.49937923
O        9.79613751       7.50964895       6.19938913      -2.47448945       1.16245435      -0.49829324
O        7.61756125       9.47118393       7.63194232       0.21741256      -0.19678797       0.49517439
O        1.40313249       5.96191635       5.44731908       0.91763169       1.88525729       1.08695888
O        8.27806852       8.87670742      10.70817119       0.73577912       1.71086857       0.36456810
O        8.61804241       1.12464290       7.36719146       1.92730884      -1.65474397       1.50161955
O        0.92251406       7.82775872       7.32562161       3.67951291       2.60357849       0.15926667
O        3.74534404       6.30805728       0.29503483      -2.43421050       0.29055971      -1.18277164
O        6.50056668       2.67756398       8.29062998      -0.44453474       0.40065453       1.54664580
O       10.29783554       4.66852765       0.04020520      -0.92935890      -0.45439819       0.51373093
O        1.77647275       3.49154318       4.68637778       0.72286186      -3.65581704       0.26806998
O        1.57314276       5.20275646       0.36618632       1.42847088      -0.32174308      -0.42560810
O        2.38248006       2.68544856      10.14481359       0.09497929       0.39363714       0.18418553
O        8.59916662       0.53015306       1.58736632      -0.24442986       0.95290805      -1.33924614
O        5.29778118       3.53855143       0.90976977      -0.61974274      -1.23720523       0.67036637
O        8.11143868       8.66209443       2.40385346       0.82433062       0.22317431       1.93683043
O        0.27453136      10.26078862       0.13564434      -1.01010236       1.43776559       1.62931419
O        3.37074809       4.08883364       2.52865054       0.19298213      -0.03856570      -0.33256524
O        1.37124495       7.97691241      10.07186325       0.65638307      -0.49378969      -0.71777881
O        6.88115140       4.73771025       5.77982313       0.28544636      -1.65376693      -0.85274055
O        9.31097804       6.18943968       3.87533516      -0.28615855       0.47683510      -1.18626520
O        7.98745322      10.64251285       4.41363849       1.11640973      -1.02214954       0.75867616
O        3.79193943       8.93267500       7.71006714      -3.86920180      -0.59319158       2.06207826
O        3.94730705       3.12600975       7.07314685      -0.07881731       0.46731745       1.38112192
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2734.79307044 stress="0.07314515403519237 -0.009829392593518489 0.0059304247837892315 -0.009829392593518489 0.06280742216158046 0.0008679680891271685 0.0059304247837892315 0.0008679680891271685 0.046534922256431424" free_energy=-2734.79307044 pbc="T T T" config_type=quench 
Hf      10.67471784       1.12799133       8.43433495      -1.68147510       3.76974294       0.10149582
Hf       4.06808992       8.18300315       3.13437306      -0.62179095       1.29281912      -0.91873387
Hf       7.05710978      10.75539070       2.98298800      -0.47612792       0.91413856      -4.66905558
Hf       7.15879038       7.71676357       1.12021149      -1.79197727       1.28063751       0.29377843
Hf       3.44556969       4.95685317       0.55781935       0.31714545       0.73293947       4.06343247
Hf       2.52710128       3.83715084       8.47283017       0.92522158       1.38861108       0.49388222
Hf       2.40985956       1.46836708      11.10491327      -0.05821887       0.03028692       1.04183877
Hf       3.15277911       7.25432238       6.76243550      -0.73562298       1.06605847      -0.74323981
Hf       9.84347854      10.23072903       0.45991726      -2.90936170       1.40937073       1.31271780
Hf       0.61049814       2.42380566       3.23935000       1.40813404      -0.49647573      -2.50985079
Hf       4.67642534      10.22933094       0.11684286       1.70506258      -0.85562446       0.98115357
Hf       1.80381626       1.94185146       6.13904124       3.36676729      -0.25756957      -1.67817878
Hf      10.07654990       5.66549299       2.05132589      -0.56647563      -2.35132289      -1.36321927
Hf       7.81799432       7.30151812       7.64699761      -0.58742232       1.49132189      -0.61964844
Hf       4.53992374       2.20724510       2.55638925      -1.83687684      -1.05653866      -2.37466257
Hf       6.99057063       4.37850792       1.29142480       0.34973498       0.06771030       0.94278594
Hf       8.27558347       3.59588789       4.31065865       1.73048292      -0.86551826      -0.13626629
Hf       4.77332488       6.57034685       9.52248085      -0.42099557       2.37531500       1.51823709
Hf       1.38136689      10.20329211       5.06773725      -0.89272699       1.51223413       1.51955622
Hf       1.84179964       5.26494984       4.20276602       3.12425772       0.29147400      -3.94351429
Hf       1.61378670       7.94214540       1.17049509       3.59460555       3.21972593      -0.67086928
Hf      11.07249991       5.93819352       9.85770033      -0.43486386      -0.79575210       1.93409001
Hf      10.48135795       5.84293266       6.62961255       1.41221344       1.64521447       0.56249031
Hf       7.10425699       0.08349969       8.16824198      -2.53605806       1.15675026       1.70053929
Hf       9.02605027       8.20326603       4.53348545      -1.01654955       1.38991464      -1.13034102
Hf       9.77424495       2.43232436       0.21741505      -0.01260625      -0.79128465       2.01802619
Hf       9.33087315       0.54684736       5.39749511       0.57315851       0.46941128      -3.79753956
Hf       1.75226253       9.26715239       9.08630187       1.58254712       0.05605312      -1.41262115
Hf       5.84954422       5.92654642       4.77743583       2.04206392       1.50008888      -0.98196466
Hf       4.65452279      10.28520789       5.54479287       1.04499244      -1.79176082       0.48195363
Hf       5.72658730       2.91873819       9.84357562       0.61908762      -4.49057343       0.67409475
Hf       5.67774666       2.54372415       6.04467129      -1.02959355      -0.26707586       0.64868995
O        0.93081394       2.80380447       7.69233431       0.46859651      -1.71120189      -0.26399569
O        1.60346149       0.82642669       3.92641205      -0.33179047      -0.18081803       1.82401294
O        4.50430967       4.42867534       9.91116708      -0.22393439       2.80813075      -0.67401972
O        0.48804039      10.77071723       8.56839393       2.43427160      -3.99825274       0.54554773
O        4.87782642       8.37576280       6.22571764      -1.43821747       1.20104326      -0.10493719
O        8.25966114       5.93796715       1.00414316       0.88167507       1.21090602       0.38199184
O        9.43884843       0.60265044      10.04814530      -0.40640056      -0.21086187       0.21631651
O        2.79247638       9.25706644       4.32217546       2.22999322      -1.09438904       0.27297989
O        5.92962595       7.12425018       3.11482616      -2.35441170       0.57639875       0.67446846
O        6.92252520       4.73055043       3.39789733      -1.33738408      -0.20629738      -0.56215613
O        6.26290474       9.68728697       1.37372223      -0.79960393       0.10075528      -0.26666197
O        0.12606643       6.88000945       0.94834318      -3.40053488      -3.60199958      -0.31257926
O        5.71253334       5.90980292       0.67103797       0.11547679      -0.74668043      -0.93973175
O        4.12301829       0.88440060       1.02654332      -0.81039711      -0.80913313      -0.38599230
O        8.83626597       3.71483393       2.13563020       0.49656392       0.07483181       1.21327505
O        4.38630242       2.21758242       4.44173485       1.61406139       0.57083340       3.11244181
O        6.28807009       6.29738619       8.37512634       0.79942652       0.66205988      -0.49058897
O        5.75744519       0.39144286       9.95267695       1.11392050      -0.04326586      -1.56042392
O        3.90997344       6.30394732       5.03564722      -0.14906632      -0.43896874      -0.61423262
O        0.18171435       0.67241273       6.10481281      -0.28071904       0.81851076       2.43512420
O        2.08089321       7.24631717       2.93800429       0.43874857       0.10401706       0.18553690
O        0.35175294       2.07974793      10.03004492       0.65803795      -0.68407899       1.05274118
O        2.28330606       2.55711211       1.74823643       0.82417095      -0.60582872      -1.54975051
O        7.50737838       2.91120060      10.95652243      -0.23861932       1.32539206      -0.51223547
O       10.85582228       1.55698350       1.72089015      -0.70828138       0.99027176      -2.41487271
O        5.19096663      10.09644024       3.65822323      -0.47342734      -0.70571134       1.50769926
O        7.54943585       1.80617280       4.83084905       0.07409633       1.45472199       1.31199103
O        5.39534127       8.12263226      10.53730676       0.72879875       1.33368698      -0.29104890
O        9.47675628       4.72500362       5.49479995      -0.09607781      -0.47706907       0.76548740
O        6.28019384       1.46147617       2.60502295       0.63965347      -0.80768473       0.20612262
O        9.30902658       6.24116325       8.55846903       1.20914544      -0.01333098      -0.37577215
O        3.17802499       0.19669188       6.10859788      -3.44161226       0.60293675       0.22671899
O        2.69777010      10.64225438      10.45422204       0.33344946      -0.86378182      -1.64824783
O        0.59814639       5.16611906       8.27065201       0.06445466       0.39706617      -1.62610302
O        7.44251111       7.00197659       5.65003084      -0.74378882       0.43243128      -0.16844020
O        5.87008545       0.50994250       6.62645794      -0.05524338      -1.22398662      -0.30564373
O       10.52346895       9.94062855       4.76624525      -0.90206705      -1.88155447      -0.65666032
O        3.46361198       9.30920719       1.62786642       0.30842155      -1.59283834       0.23905693
O        0.39781850       4.52167629       3.06780425      -1.08371097       0.69222216      -1.21998767
O       10.14188868       2.32793145       4.33548723      -2.74806134      -1.20558857       1.57878121
O        3.40404438       5.49133933       7.68657179      -0.21748378      -0.05676378       1.15764677
O        9.64761171       7.73383951       6.41092271       0.85957408      -1.81299895       0.79894366
O        7.40933434       9.34268975       7.95270497       0.52655567      -1.45712994      -0.09631334
O        1.33314016       6.22373531       5.75752705      -2.07031131       1.44729389       2.61857993
O        8.52083208       8.81867364       0.18752973       1.53182197      -0.02164910      -0.90270968
O        8.64473313       0.84667047       7.16453513       1.81657950      -0.08432051       1.90971895
O        1.84742031       8.85873144       6.95527168      -0.56339210       0.62801472       0.05014131
O        3.19673983       7.06128338       0.26612684      -0.77952428      -3.32079826       0.33768535
O        6.47360582       2.51409564       8.10357443      -0.90779013       0.20329937       0.04341640
O       10.35202306       4.22117652      11.08893729       0.22673960       2.83218507      -0.66048788
O        1.60062455       3.50242931       5.01949374      -0.10211333      -0.90690968      -0.42967222
O        1.88748089       4.73287632      10.44624649       0.38956003       0.11287709      -0.63356609
O        3.59543793       2.28442469       9.73023170      -1.67098255       0.14329997       0.14199444
O        8.72367435       0.13250028       1.88819621       0.78170210      -1.66272686      -1.28216859
O        5.19084034       3.36543820       1.12844129      -0.40354853       2.07292290      -1.34354643
O        8.12953762       8.34238187       2.75336004       0.14536815       0.34735338       0.58170730
O        0.62555999       9.71619151       0.65092427      -1.03938898      -0.49132469       0.79276980
O        3.18590757       4.84323101       2.69882486       0.83498229       0.06583765      -1.58596726
O        0.76694729       7.87738842       9.88476037      -0.85116359      -1.66718074      -0.61022537
O        6.64526698       4.37685470       5.90252347      -1.26514600      -2.03584343      -1.21076942
O        9.85101557       6.62584815       3.64641552       0.28421015       1.10386154       1.06243433
O        8.00433201      10.27391034       4.55937222       1.68289748      -0.81036446       3.19957720
O        3.27900749       7.87790692       8.74254059       1.16210833      -0.10899627      -0.00478510
O        3.55761582       2.86111060       6.81767089       0.03240041       0.18684497       1.92032691
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2735.08418135 stress="0.07308269997819207 -0.008857430401720665 0.011279999642596208 -0.008857430401720665 0.053924520473192517 -0.003042042629211732 0.011279999642596208 -0.003042042629211732 0.05885375927088301" free_energy=-2735.08418135 pbc="T T T" config_type=quench 
Hf      10.68019500       0.73983570       8.52516330      -0.73276042       1.45490843      -1.60029642
Hf       3.75034081       8.78054352       3.08567060       1.88285222      -2.24218320       1.62050662
Hf       7.13068391      10.66296344       2.79667952       0.14293748       0.91163635      -1.14950576
Hf       7.15447861       7.67595224       1.02112269      -1.25813668       1.22213113      -2.12289199
Hf       3.19667696       4.48467780       0.42411103       1.57998028      -2.57096720       0.63292831
Hf       2.55447944       4.16008754       8.42947014      -0.05496382      -1.80174117       0.26707111
Hf       2.03685774       1.48756287      10.96024607       2.29348980      -1.04867531      -2.85407360
Hf       2.94341536       7.30853666       6.42775462       0.70847532      -0.79677360       0.10583791
Hf       9.86911051      10.06230678       0.04884341      -4.10230184      -0.35685695       0.40007449
Hf       0.64405768       2.34136428       3.19075028       0.58619098      -0.61009945       4.09217438
Hf       4.37936519       9.91387884       0.14086681      -0.81826656       0.70845243      -2.77295650
Hf       2.67356310       1.99697299       6.01278675      -1.25179674       0.54545798      -1.80118478
Hf      10.21656166       5.45700006       2.14744114      -0.90869375       1.51457379       0.17021488
Hf       7.93711042       7.68116483       7.87302078       1.82619358      -0.40238172       0.60529137
Hf       4.35130482       2.10331436       2.51285772       3.14999758      -0.52882586      -0.29357172
Hf       7.00450596       4.38487557       1.29642124      -0.48670684       2.23191624      -1.78205138
Hf       8.14502243       3.74002593       4.48104057       1.83147260      -1.42910363       2.17315072
Hf       4.81537590       6.87040489       9.51153319      -2.68822740      -2.09677093       3.62863455
Hf       1.26098178      10.00350926       5.51619334       0.30284113       1.90127617      -0.64955516
Hf       2.44979884       5.20476701       3.65306951      -3.10401471       2.45220722       2.71778973
Hf       1.59035910       7.69985201       0.71052941       4.54071874      -0.59594867       1.98667538
Hf      10.98456459       5.73016355       9.84968201      -1.38716205      -0.48126866      -0.53596830
Hf      10.64975509       5.99512767       6.26098527       4.02626012      -0.15612077       0.79940132
Hf       7.35570042       0.16258809       8.50676069      -1.23793062       5.62563305       0.71475000
Hf       9.03038738       8.46490604       4.51990455      -0.01407458      -0.88446390      -0.23452290
Hf       9.52250496       2.40255145       0.26004588      -0.42004174      -0.74483273      -0.74557175
Hf       9.44371468       0.63113967       5.40781010      -0.30897782       0.77051446       0.93948006
Hf       1.44250052       9.13282595       9.16318844       0.87238787      -0.41219180       0.59896381
Hf       5.98561786       6.30257201       4.65318257      -0.40838856      -1.81318290       0.35120576
Hf       4.80436715      10.39939097       6.03449370      -1.07278573       2.15117413      -0.28463981
Hf       5.54468591       2.62022019      10.02266062       0.66239907      -0.93259628      -0.48304233
Hf       5.87728559       2.78763811       6.53940533       0.89902027      -1.08779546      -1.21701590
O        1.66590090       2.31429924       7.58689919      -2.11150863       1.45508498       2.04541241
O        1.34896297       0.69081357       4.26617400       0.00700529       0.56773854      -0.65987768
O        4.38668607       4.47058408       9.94818912      -0.08633208      -0.38475568      -3.16199755
O       10.62685332      10.01278959       9.15297520       0.47770352       0.12164470      -0.15991301
O        4.49579152       8.63165873       6.58094519       0.19290003      -2.06946377       1.18031819
O        8.23929729       6.11423510       1.49597727       1.31465964      -0.02902161       0.18025818
O        9.04378056       0.69428185       9.98953027      -0.28405939      -0.25801880       0.61013744
O        2.76790661       8.71890095       4.73463440      -1.59005588       0.71684817       0.70100478
O        5.08464625       7.25456308       3.12900830      -0.05601560       0.97363190       0.21740008
O        6.76147116       4.60176280       3.25237775      -1.69608552       1.59158860       2.01429146
O        5.87112777       9.75379947       1.37300203       0.81455279       0.47443341       2.47020909
O        0.14178172       6.55995100       0.80985858      -3.60207630      -3.55302485       1.07834553
O        6.18927507       5.85641869       0.05601546       1.03145824       0.49410416       1.50582886
O        4.04027368       0.66173476       0.99376363      -0.68264287       0.95462107       0.70320165
O        9.01953101       3.93328286       2.60262431      -0.07547598      -0.51296625      -0.67364304
O        4.30761090       1.86455446       4.86165640       1.85918306       1.20483830      -2.34387517
O        6.35156004       6.85943412       8.44691685       0.75227632      -0.44818241      -1.17447454
O        5.93849475       0.39426403       9.89693285      -0.68180270       1.55688206       0.04236564
O        4.16375609       5.95592603       5.34263115      -0.74866231       0.65973545      -0.53209458
O        0.09715534       0.09459253       6.68486815      -0.12376957       0.15612453       0.00058237
O        2.06444694       7.13088607       2.74797017       1.15304912      -1.56839688      -0.61289649
O        0.10903669       1.81913146      10.17533814       1.36089932      -0.02138166       1.03438496
O        2.53432419       2.51829012       1.61794041      -1.94915690      -0.95384181      -0.87152481
O        7.44365462       3.03340055      10.98041309       1.15477447      -1.01031529       0.27964425
O       10.65200156       1.85264334       1.76907812      -0.24829692      -0.68893475      -2.56880986
O        4.95828236      10.27222635       4.16441598       0.52140123      -1.20295967      -3.03804103
O        7.65683076       2.14375959       5.51511359       0.00357116       0.64006708      -1.46627076
O        5.36300411       8.18549432      10.83253941       1.49844601       0.25877606       0.43080311
O        9.68967095       4.49179086       5.72683344      -2.01428508       0.33785568      -1.60058535
O        6.37411637       1.57405078       2.54070061      -1.07517420      -1.47530360       0.43232877
O        9.39565134       6.67358949       9.11056463      -0.58305700      -0.23218787      -1.49760277
O        2.91680161       0.02200030       6.12079968       0.68433722      -1.68859988       1.29923797
O        2.28652265      10.73316215      10.03861716      -0.85875551       2.83300652       1.13822328
O        0.61382136       5.21994903       7.94449616      -0.80452973       0.26638324      -0.20992727
O        7.41976918       7.29069864       5.75863956      -0.13209447       0.97381827      -0.62175697
O        6.09278184       0.57127950       6.86680343      -0.16486181      -0.91964460       0.87729734
O       10.52945295       9.84026861       4.69152506      -1.43860562      -0.50069033      -0.28685479
O        2.85851825       9.21022991       1.42366050       1.78696936       1.04783472      -0.82809739
O        0.81438228       4.32004540       2.58168233      -0.11107363       1.74937841       0.63686026
O        9.96607002       2.15475624       4.31670285       0.45725714      -0.54041940       0.13037232
O        3.18161901       6.15664623       8.24520331       0.52959905       0.42636946      -1.88407507
O        9.81230942       7.74210808       6.53990561      -1.46140692       0.28027248      -0.86448032
O        7.26726216       9.48435040       8.52113709       1.24328230      -4.44684585      -1.83843655
O        1.43486597       6.41495536       5.32870260      -0.83382638      -0.75923113       1.46098969
O        8.42429509       8.74509884      10.87032109       0.46123435      -0.27766805       1.90879281
O        9.02104917       1.12379718       7.42125723       0.35898629      -1.46876925       0.05159326
O        1.62890363       8.79177454       7.22373063      -0.02094217      -0.30943785      -1.03178729
O        3.29069780       6.24647535       0.23294329      -1.16365844       4.66684887       0.15657728
O        6.67113376       2.67272494       8.28664232      -1.19528277       0.19708956       2.27719766
O        9.99244941       4.23130768       0.04885175       0.76051487       1.30702564      -0.10364982
O        1.68017201       3.39711126       4.93288587       0.96808289       0.91775381      -2.18417123
O        1.61368962       4.36358270      10.22569527       0.11118698      -0.28337351       0.12121597
O        3.24925213       2.23496459       9.52547818      -0.14126283       0.11224133       3.78004713
O        8.94955779      10.82075825       1.78999455      -1.31348275      -0.42392808      -0.48967385
O        5.19985432       3.45687824       0.82338538      -1.46731916      -1.68074926       1.41172180
O        7.57899739       8.49925942       2.88957396       1.21073775       0.30563367       0.92616647
O        0.48088501       9.21817047       0.24984108      -0.56448775       1.52628835       0.78159967
O        3.68006702       4.44880937       2.51915461       1.32298213      -0.93897078       0.07065811
O        0.95679324       7.32945154       9.93257347       1.13492718       0.46406675      -2.60813036
O        6.52566205       4.57764032       5.87183742       0.55005641      -0.24384699      -1.52188037
O       10.11681163       7.05169748       3.62406289      -1.13568233      -1.12519424       0.21546900
O        7.90906681      10.49672180       4.75523505       1.19592619      -0.44037028      -0.87252739
O        3.30053450       8.60337410       9.66356681       0.79531340      -0.75937359       0.30472531
O        4.02379876       3.04523714       7.21214984      -0.34753168       1.48078099      -0.04550892
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2734.06265307 stress="0.07029230582815904 0.0037309778849570394 0.0043649358311745 0.0037309778849570394 0.055849324792494194 -0.012777746157460345 0.0043649358311745 -0.012777746157460345 0.05563477173040522" free_energy=-2734.06265307 pbc="T T T" config_type=quench 
Hf      10.90734802       1.26548516       8.41309895      -0.68721523      -0.83831657      -0.80001185
Hf       4.38112305       9.00005143       2.75800215      -1.64616261       1.49972865       2.32092630
Hf       7.13329704      10.50613709       2.51151139       3.69822844       2.29428182       0.69640835
Hf       6.99473890       7.66642854       0.95904493       2.96971816       0.56589631      -0.98183495
Hf       3.49362626       4.12457699       0.79198412      -3.00535346       2.15618329      -2.04686830
Hf       2.54769038       4.27356119       8.38937801      -1.30930129       0.18097181       1.68234857
Hf       2.17581319       1.16340014       0.15727875       1.09826630       1.59481762       0.51777784
Hf       2.96436013       7.36182014       6.52134571      -0.42019659       0.28680026       1.36143504
Hf       9.64830503       9.72346741      10.72422081      -1.31694122      -2.69360874       1.98065669
Hf       0.62090588       2.41894618       3.30489315       0.09184358      -0.22865630      -0.57004819
Hf       4.67633804       9.93548482      10.79049661      -2.32228185       1.91659814      -0.88775481
Hf       2.48081812       2.17309143       6.17374205      -1.70307511       0.05249139      -0.96819842
Hf      10.24400835       6.04091233       2.29028006      -1.95676773      -2.87234406      -1.56995974
Hf       7.72976155       7.64781322       7.66352029       0.54901088      -1.33507718       1.05240478
Hf       4.63931488       1.61117646       2.62457385       0.69172059       1.47632283       2.08411333
Hf       7.12964748       4.50870975       1.62125919       1.25446774       2.40863687      -0.85264794
Hf       8.55823444       3.80364396       4.51582881      -0.92790924       0.26301808      -2.39819710
Hf       4.77858056       6.57855666       9.85381463      -1.35049357       1.86594955      -0.58632245
Hf       1.29797572      10.21787989       5.27301781      -1.32526989       2.26685943       2.05027057
Hf       1.85515594       5.46842146       3.83071322       1.36045706      -1.50971907       1.65315583
Hf       1.53739140       7.53157961       0.80213039       0.37940737      -1.50684514      -1.83681385
Hf      10.88776791       5.46322553       9.66661179       1.33263792       1.42964340       0.71143407
Hf      10.56353453       6.17955244       6.56243606       0.74482959      -1.28269533       0.68682602
Hf       7.29556190       0.23071826       8.56670438      -0.25161791       2.07845105      -1.46870856
Hf       8.81850225       8.51288930       4.56570366      -0.77309820      -1.02606446       0.09039182
Hf       9.63646767       2.20659221       0.18248364      -0.27762602      -0.41519861      -0.90895819
Hf       9.02731863       0.64896081       5.42239699       0.73579600       1.88869904       1.41280760
Hf       1.64653117       9.25659126       9.08679548       0.34734558      -2.39430829      -0.19472560
Hf       5.69311118       6.18085145       5.01894970       0.73290875       0.54218121      -2.58988940
Hf       4.55328393      10.25723237       5.77922967       1.48286583       1.20711087       1.77775331
Hf       5.75301800       2.83822871      10.12287838       0.98293006      -2.82723230       1.26677523
Hf       5.66170793       2.56983907       6.17266853      -0.01764104      -0.19774714       0.48952217
O        1.35953832       2.61918965       7.81669142       1.55871567      -0.18657592       0.31212845
O        1.76927705       1.00934852       4.52790532      -0.82216694      -0.69676361      -0.56152337
O        4.87696205       4.47892773      10.05170733      -0.75933665       1.17813476      -0.87109347
O       10.93833219      10.25938220       9.17943189       0.65305185       0.36384137       0.01667338
O        4.59104539       8.47761212       6.60609777       0.22303882       1.06257055      -1.14680831
O        8.43344069       6.22749993       1.25966955       0.25754499      -1.28974437       0.64076500
O        8.99689315       0.56075881      10.00261922       0.06585039       1.67793128       0.08566167
O        2.98828411       9.41624422       4.52707415      -0.87365308      -0.37234659       0.56549420
O        5.17473174       7.44742247       3.32131099       0.65023513      -2.26094570       1.42544321
O        7.16631586       5.26156587       3.41316310      -1.02630671      -0.71304197       1.51042982
O        5.83029267       9.60444928       1.41088645       0.16617047      -1.09045527      -0.24340496
O        0.22916067       5.87075012       0.72088983       0.13278447      -0.01234365      -2.99411486
O        5.95433745       6.10363710       0.63911189      -0.10318518      -2.01269362      -0.06736361
O        4.04291469       0.24851719       1.51131447      -1.33134496      -1.48621061      -2.47633989
O        9.22415113       4.06264541       2.50229303      -2.51574013      -0.14735835      -0.01788761
O        4.24921824       2.39442262       4.59154633       1.58884141      -1.14938443       1.59341016
O        6.19039503       6.73365148       8.21228423      -1.42852718      -1.30119735       1.38167636
O        5.98067451       0.22920955      10.07089446      -1.07991011      -0.84365768       0.67464319
O        3.63851228       6.04860853       5.23189747       1.44240234      -0.06428721      -1.18112559
O        0.44928548       0.73705863       6.68047496       0.50308176      -2.41578231      -1.53830148
O        1.22751488       6.98345113       2.61875546      -0.13005922      -0.75466435       2.22311448
O        0.54781436       1.55862195      10.21983401       0.00523573      -0.71874882       1.44558066
O        2.42991528       2.31715028       1.91076143      -0.19917239      -0.13669244      -0.32122285
O        7.62751824       3.35449109      11.04413619      -0.54986451      -1.26784860       0.72789181
O       10.69613522       1.57183064       1.68298029       1.32998029       1.18904122       0.53712589
O        5.01878409      10.60244861       3.80579001       1.99723059       1.11979343       0.43912387
O        7.64473114       2.11537055       5.22293670      -0.16791765       0.25104680       0.38360385
O        5.60118698       8.35502596      10.45697001       1.97248711      -2.24344761       0.83572551
O        9.97609000       4.74545910       5.35908597      -0.89997657       0.85613513       1.20715330
O        6.63165865       1.37599480       2.39894899      -0.47233334      -1.65329488       0.47917704
O        9.42424965       6.33046999       8.39591904       0.98328150      -1.10055291      -0.22410147
O        3.48878299       0.41590111       6.84480846      -0.66311438      -0.13423600      -1.91724800
O        2.71659246      10.69674735      10.18261270      -0.28689901      -0.29070239       0.47545127
O        0.75169006       4.97644128       7.93657837      -2.71760840       2.33248846       0.13784510
O        7.00781519       7.49600264       5.67228105       0.64443394      -0.11274220      -0.11913676
O        6.18891042       0.51303368       6.69022914      -0.76770014      -0.77271297      -0.60019316
O       10.45913384       9.93749937       4.80577279       0.49874505       0.46132458       0.18660054
O        3.07303749       8.77490608       1.48064974      -1.87336074      -0.35111970      -2.78621635
O        0.44663104       4.30693457       2.89026317       0.70339729       1.48726213       0.93662374
O        9.95117490       2.18394691       4.30961067       0.06104612      -1.32781261       0.86895780
O        3.11300133       6.22470587       8.03458698       1.12318058      -1.05032553       1.23213931
O        9.36661007       7.75330610       6.37484946       0.72403588       0.56028126      -0.61514311
O        7.43439505       9.48757444       8.07311752       0.44054076       0.66173593       0.20278649
O        1.22513990       6.59300882       5.80067626      -0.98312952       0.72961775      -1.20034808
O        8.28890734       8.00228558      10.54873882       0.89626545       3.44670612       0.22916491
O        8.99898345       1.05886260       7.54271999       0.31966467      -0.47328192      -2.06812025
O        1.78847739       9.12990659       7.12697893      -0.51238560       0.25278483      -1.56134053
O        3.30190826       6.18070839       0.13952515      -0.33579593       0.21741992       0.09906107
O        6.38792286       2.22508857       8.46488994       0.17976465       1.15640145      -1.08697582
O       10.35645202       3.67701571      10.17871056      -1.88832867      -0.95794316       0.44501958
O        1.59786714       3.76272877       5.24155068       0.88174327      -0.98811446      -1.59162535
O        1.89643845       4.19318257      10.22757419       1.10425192       0.40104298       0.04405515
O        3.64203898       2.25333255      10.61147803       0.88868753       0.08625700      -0.11276034
O        8.78394361      10.75636315       1.21045904      -1.67166882      -1.62956048       0.89236466
O        5.16596789       3.34173159       1.55295941       1.26220753       0.03298397      -0.60519738
O        7.68185393       8.28726711       2.82937846      -0.07825120       2.57675022      -0.11781061
O       10.90731136       8.47810384       0.64031538      -0.25653727       2.96205218       0.58892117
O        3.10282929       4.76615850       2.55394895      -0.12541668       0.93571118       1.15395861
O        0.66047684       7.52787274       9.70774390       1.98819257       0.49075652      -0.71268409
O        6.37722422       4.36491026       5.51188445       0.30102709      -0.71229156       1.31827470
O        9.91016253       7.17925053       3.80558919       0.96272865      -0.37645075       0.21400594
O        7.88681049      10.33190158       4.63850960      -0.22212808       1.51883534      -1.43508425
O        3.49188018       8.38473468       9.42581068      -0.75120054       0.75633373       0.79850632
O        4.06801761       3.54116933       7.23308227      -0.17830876      -2.51673651      -1.30945482
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2730.23698069 stress="0.07786093031847591 -0.0022663228590783843 0.011593200237015967 -0.0022663228590783843 0.07835682580196092 -0.014250085985276661 0.011593200237015967 -0.014250085985276661 0.05668931814436823" free_energy=-2730.23698069 pbc="T T T" config_type=quench 
Hf      10.52930711       1.12716017       8.24116644       0.82077467      -0.91164465       1.08843482
Hf       3.68846587       8.85788761       2.98930077       1.80653268       0.80721329      -0.47115486
Hf       7.36540894      10.79286581       2.40755733       0.16354123       0.54904635      -0.22628369
Hf       7.18697028       7.94960656       0.72139832      -0.42557753      -0.94909829      -2.03195590
Hf       3.41487231       4.45379126       0.80371364      -0.51161566       0.61161933      -0.37292192
Hf       2.65353115       3.87518599       8.70500338      -0.09893815      -0.94249505      -0.52901525
Hf       2.07359254       1.40485058       0.17163239       1.59994737       1.61215859      -0.10903005
Hf       3.34375058       7.23009483       6.82992500      -0.81550043       1.39450740      -1.29384228
Hf      10.21739072      10.15015891      11.01677836      -3.37734579       1.14894223      -1.40085433
Hf       0.56753431       2.52816648       3.44538109       3.50131812      -0.31681932      -3.12086796
Hf       4.63314073      10.03361262      11.08692241      -1.63302509      -0.50862468      -2.56172571
Hf       2.09628738       1.55520632       6.18452977       1.12750890       3.30924480       1.18744853
Hf      10.12063435       5.75637599       2.02545800      -3.13174844       0.04400735       6.42774095
Hf       7.99029060       7.77917666       7.87070111      -0.89091050       0.36660164       0.24251704
Hf       4.34203370       1.79171731       2.93872616       1.42824167      -0.33078091      -1.05904314
Hf       7.03832485       4.72318501       1.38262014      -0.33104081      -0.92377261      -4.34511716
Hf       8.31543867       3.73683178       4.38849869      -1.44977934      -0.21991062       0.73024819
Hf       4.87153220       6.44705660       9.57854485      -0.18905253       1.78133845       2.56123152
Hf       1.11070279      10.04904811       5.26833882      -1.86420943       0.77439902       3.57478182
Hf       2.08405482       5.31353279       3.92920289      -0.01987421       0.09418647       0.45954482
Hf       1.47025089       7.44009925       0.64898936       1.95377083       0.26538468       0.44564622
Hf      10.84417040       5.23677251       9.73767520      -0.08640007      -1.18763313      -1.72444918
Hf      10.74709015       5.95728979       6.58593352       0.49819674      -0.45743807      -2.47241553
Hf       7.20179731       0.38710654       8.72893437      -1.22714505      -0.44429069      -2.85590218
Hf       8.95182392       8.46089650       4.49989681       3.49751515      -0.87139929      -3.04214833
Hf       9.59658580       2.29483476       0.49166462      -0.83378238       0.02433618      -2.41304855
Hf       9.22053490       0.68191733       5.08968178      -0.97831517      -0.02808546       2.16600523
Hf       1.57517607       8.92609243       8.75697686       2.17004314       1.98912578       0.93628410
Hf       5.97762953       6.53516986       4.49964345      -3.68255254      -2.00149030      -1.68809574
Hf       4.93534504      10.72809240       5.71887577      -1.71048608      -0.03769689       1.26322360
Hf       5.41801090       2.29286364      10.49927884       0.10588072       0.89455885       1.08900858
Hf       5.74906666       2.91800454       6.61000857      -1.57136060      -3.43347689      -1.18764391
O        1.23890706       2.42204436       7.94881316      -0.47548035      -1.26270276      -0.51559024
O        1.55871181       0.70615210       4.38599197      -0.25696023       0.19588222      -0.29161478
O        4.52351112       4.26797462      10.18559381       0.15201701       0.32001050      -1.52150534
O       11.03085964      10.34699252       8.82090289      -0.23279444      -1.24166788       0.49053116
O        4.74071991       8.73593880       6.03372530      -0.02011862       0.53713418      -0.91521743
O        8.51634936       6.19693095       0.86560768      -1.61538924       0.73660329       0.67422602
O        8.83964339       1.03730627       9.43162618       2.58570692       0.35388504       2.85593408
O        2.22042557       9.15072106       4.26007194       2.95828767      -3.10875597      -3.25887761
O        5.30227523       7.64923464       2.70958059      -0.09282130      -0.37903703       2.97591488
O        6.67312487       5.22482773       3.17844740      -0.23252858       0.92409961       2.47907526
O        5.92432284      10.04519329       1.33319114       1.43283147      -1.66215127       1.38091811
O       11.03274934       5.84149292       0.48915091       4.14888237       2.58859237      -2.80252767
O        6.10935796       6.07834546       0.04404236       1.84765922      -1.16966055       2.07137362
O        4.06228264       0.89596018       0.98723238      -0.64400251      -1.16927303      -2.18302503
O        8.78598936       4.24562577       2.42160262       0.65464745      -1.34797984       0.24368343
O        4.88514208       2.03967668       4.88743720      -0.89701321      -0.85613651       0.99774837
O        6.48436199       6.69176229       8.29458299       1.15501166       0.57830279      -0.69438874
O        6.11547235       0.19320772      10.33900808      -1.05737981       2.12883594      -0.65949740
O        3.97266100       6.06261184       5.24986956       1.64250715       0.82536545      -0.94655200
O        0.00395045       0.65802200       6.31629030       1.94885716       0.65008558       0.24778280
O        1.83572868       6.85802970       2.51920948       0.00578090      -0.06919530      -0.55060153
O        0.19471510       1.10321308      10.51894347      -1.23204309      -0.83340564       0.49240273
O        2.36790417       2.37743464       1.99257302       1.38366104      -0.98530729      -0.48348110
O        7.55493623       3.04360302       0.26082929      -0.72456532      -0.60685004       1.01576258
O        0.15625088       2.55451254       1.43991461      -2.37536305      -0.98470577      -0.05719150
O        4.39463519      10.78997334       3.49119752      -0.52218551      -1.51410839       1.99979897
O        7.59897025       1.86387747       5.11592810       1.14598803       1.83438669      -0.18503567
O        5.52477036       8.28389180      10.44103224       0.03844750       1.74545494       0.93411184
O        9.75679513       4.58744326       5.33934126      -0.34096805       1.09392225       1.32888004
O        6.24955455       1.30220397       2.73149647       1.40160983      -0.78268264      -0.72702035
O        9.78555794       6.30834385       8.30581156      -2.15088927       0.72121048       1.48118985
O        3.04615006      10.90824172       6.59778633       0.11885160       1.35721453      -1.95995708
O        2.60591510      10.33451492       9.80612883      -0.06983579       0.07234369       1.50532786
O        0.80227823       5.00751998       7.95188691       0.49797725      -0.76216682       1.81402482
O        7.42731709       7.50122511       5.28367668      -0.26955570      -0.16358746       1.62770098
O        5.86402326       0.68419245       7.21013718      -0.86610115      -1.95814731      -3.99976905
O       10.44442932       9.93674540       4.56433000      -2.12829028       0.51621108      -0.37306501
O        3.20363519       9.17436048       1.16296795      -1.20428242      -0.95163531       0.42538765
O        0.39847040       4.43172743       3.00473282       0.94626041       2.26364882       1.15264048
O        9.84094750       2.31776485       3.93321288      -1.55791070      -2.04362221       1.43493489
O        3.47982122       5.74488362       8.20024826       0.00863708      -2.51959904      -0.66644480
O        9.95502450       7.80244520       6.18081124      -1.98275060       0.08818984       0.44019472
O        7.18167028       9.56989230       8.22989777       2.06096600      -2.34589751      -1.05216279
O        1.33025590       6.28658747       5.57851435       0.42410212      -0.90048781      -0.06970075
O        8.59604589       8.85991682      10.66564021       0.82218272       0.66852153      -0.24092207
O        8.89621888       0.88786467       7.07406110      -0.47450140      -0.46901960      -0.68253278
O        1.68285134       8.41855568       6.85138515      -0.29147103       1.25491354       0.20257235
O        3.49122306       6.39949698       0.14004097      -2.67764554      -0.24056049       0.54795456
O        6.15678762       2.38835198       8.57791241       0.70631937       1.61693708       2.34711196
O        9.64611021       3.68026251      10.11681963       2.63103087       0.64000592       0.15028537
O        2.00933651       3.12571807       4.69503666      -0.31978770       1.17393503       1.32700791
O        1.58079708       4.13278169      10.71761280       1.86873300      -0.23834587      -2.04132176
O        3.40233429       2.21276392       9.88526054      -1.35894894      -0.96466133       1.48222902
O        9.20719403       0.21165398       1.51484373      -0.32360716       0.56860769      -1.94399750
O        5.16433344       3.28819597       1.42164862      -0.66057817       0.54862830      -1.39894890
O        8.03927630       8.77036104       2.22217088       0.04596753       0.21212876       1.84648265
O        0.16300983       9.04959050       0.89995084       2.09028368      -1.44890816       0.12020534
O        3.45198654       4.62081819       2.72952746       0.05763042       0.75475499       0.66094154
O        0.90821862       7.36023257       9.74261999       0.28954690       0.30420982       0.91549389
O        6.59877444       4.41597060       5.57411838       0.49564947       0.30460260       0.51000064
O       10.12092126       7.24783078       3.31583938      -1.41218369      -0.24334206       0.22432763
O        7.85015044      10.19480462       4.31872062       0.26154599       2.09195503       0.92602058
O        3.58513516       8.05968435       8.68431320      -0.66868803      -0.06839371      -0.64124763
O        3.75458994       2.77161370       7.17282602      -0.53555032       1.51940144       0.26541816
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2748.95766811 stress="0.07528029095804417 -0.0030881249705974993 -0.0015651249165949635 -0.0030881249705974993 0.06002904511986748 -0.0011579773515067386 -0.0015651249165949635 -0.0011579773515067386 0.06552569643512801" free_energy=-2748.95766811 pbc="T T T" config_type=quench 
Hf      11.00090145       1.13889212       8.24576113      -0.60542036       0.28009248       1.31581840
Hf       3.55412621       8.41961355       3.17513196      -1.21053119      -0.18383742      -0.17064512
Hf       7.41032212      10.87425688       2.36808044      -0.98707599       0.35543540       0.97266569
Hf       6.65171670       7.94576652       1.02968138       1.42157895      -2.02996826       0.06918911
Hf       3.65081960       4.48067292       0.93122925       0.29000646      -0.36600717       0.11221247
Hf       2.79282304       3.96167857       8.54751248       0.67935207       0.43236592       0.74912317
Hf       2.21549289       1.76605002      11.08791941       0.24431490       0.14996868      -1.66304905
Hf       3.05897310       7.34554526       6.66116287      -0.34233630       0.77474859      -0.42272963
Hf       9.51989572       9.90547610       0.07716193      -1.08014938       1.22568078      -0.24177074
Hf       0.68082047       2.49817175       3.00127176       2.69027621       0.78535932      -0.59244500
Hf       4.69028003      10.22924563      10.85366978      -0.32424817       0.42741335      -1.05255251
Hf       2.22596650       2.02664427       5.89126802      -0.21212746       0.95388405      -0.45587864
Hf      10.09454443       5.74424672       2.13181004      -0.95730095      -0.16800307      -1.36878901
Hf       8.29118646       7.78878355       8.35497065       0.35131230       0.38558919       0.61162875
Hf       4.16808064       1.12331701       2.81406903      -0.21633503       0.39058242      -0.10173924
Hf       7.28142830       4.44691023       1.23066460       0.26071520       1.30644904      -0.47397588
Hf       8.04445268       3.93116968       4.68015287       0.94739110       1.20210163      -1.04166349
Hf       4.98306395       6.46315599       9.67239652      -0.25012127      -0.82786271       0.23308051
Hf       1.10215199      10.01635918       6.14685917       0.06119159      -0.28837379      -0.22506199
Hf       2.09302948       5.48267357       3.96086184      -0.93857771      -0.46699363      -0.48335158
Hf       1.76376079       7.55917392       0.65139722       0.59473704      -1.10979605      -2.23003656
Hf      10.88569072       4.82687783       9.93407696       0.48032509       1.02093881      -0.10084239
Hf      10.71324160       5.85754532       6.79417342       0.95149069       0.74897730       1.31064998
Hf       7.31390309       0.38427948       8.13077476      -0.26441917       0.03993533       0.00163840
Hf       9.01076962       8.36116824       4.70155792       0.83573126      -0.68875433      -0.23406290
Hf       9.56773369       2.18720171       0.11985862      -1.08671088      -0.53672326      -1.27496992
Hf       9.41963342       0.64275600       5.21570479       0.52245293       0.03195282       0.69208536
Hf       1.51264413       9.61221968       9.42286734      -0.65048431      -0.47461013      -2.22067927
Hf       5.73713699       6.16850514       4.31496232       1.20753194      -1.14761429      -2.12778615
Hf       4.48668402      10.42203327       5.71302040      -1.61632185       0.32190891       0.18549969
Hf       5.62999699       2.50989238      10.16106714      -0.00940439       0.55178169      -2.04495015
Hf       5.63158313       2.64698512       6.15347529      -0.08655749      -1.79170328       2.49475597
O        1.56064428       2.57663202       7.78747421      -1.30804417      -1.52381499      -0.69280873
O        1.99708062       1.21827520       3.78690156       0.52184192       0.26165612       0.38301553
O        4.63730511       4.45148270       9.61415903       0.57627647      -1.27725696       0.56554876
O        0.02814157      10.18595136       8.01155403       1.06956157       1.24854830      -0.17895045
O        4.60220254       8.68089846       6.56374196       0.06319823      -0.33759542      -0.11046998
O        8.17186077       6.32854153       1.39501299       0.18098168       0.35005977       0.20221972
O        9.44878732       0.43254154       9.92131257       0.03723771       0.42202693      -0.13529537
O        2.61017745       9.06889836       4.99087433      -0.89004279      -0.41445216      -0.30702028
O        5.40500903       7.61144696       2.77923981       0.21709537      -0.60211454       0.14314865
O        6.58495651       4.68779498       3.14307770      -0.77476858       0.79152171       1.72368902
O        5.97887689       9.83461428       1.37792327       0.47445338       0.31172358       0.01471123
O        0.10975856       6.19966093       0.38093261       0.46107591       0.69138484       0.86978024
O        6.00798081       5.90382526       0.33366055       0.08901541       0.53288217      -0.03404783
O        3.79689122       0.64701247       0.78342443      -0.09714802      -0.93929982       0.16130138
O        8.90736459       4.12254201       2.70576420       0.09477024      -0.12243858       1.65173662
O        4.63619337       1.58969043       4.74343100      -1.14244141       0.21059111       0.46059274
O        6.63651469       6.85427696       8.61630521       0.63872747       0.16056521      -0.43394104
O        6.07863047       0.50330372       9.94140884      -0.23746256      -1.30636244       0.15215668
O        3.73825564       6.61293103       4.73990507       1.06304801       0.60992281       1.28759269
O        0.31222429       1.02874358       6.15819737       0.23058489      -0.40298157       0.33119984
O        1.82187432       7.16625466       2.79465276       0.76539160       0.82155709      -0.89362932
O       10.37617708       2.83348775       9.46784704       0.53360116      -0.02699065       0.00400042
O        2.80264386       2.67706071       1.72418327       0.10297593       0.70665072       0.72785906
O        7.57511324       2.86872594      10.86687957      -0.38380917      -0.04921616       0.68483844
O        0.35081669       1.78321727       1.05197324      -0.96234333       0.88473927       0.35280039
O        4.25085980      10.26931310       3.56787816       1.00216593       1.25052761       0.61465720
O        7.63510359       2.09978699       5.19405682       0.49644709       1.17656122      -0.43370708
O        5.44817724       8.34443185      10.49529495      -0.00605218       0.01556982       0.81885000
O        9.56534982       4.71078427       5.84969784      -1.57975674      -1.73728714      -1.53823613
O        6.12059564       1.31592337       2.57047308      -0.30330931      -1.34730411      -0.13439416
O        9.80075874       6.08304244       8.69473727      -0.43780042       0.19992337       0.03540975
O        2.77220650       0.10705069       6.45572536       0.79093525       0.07671647      -0.32451369
O        1.20729077       0.55327987       9.78968834      -0.75686068       1.01274749      -0.03166153
O        1.01835395       5.11829664       8.27450305      -0.27487436      -0.53851611      -0.13716238
O        7.44036494       7.12152343       4.57002643      -1.35464942       0.09996080       0.63361594
O        5.86639213       0.40192180       6.69812438       0.22637392      -0.87526273      -0.28988342
O       10.41917145       9.93105553       5.21573244       0.27478789      -0.49402644      -0.12113296
O        3.20403294       8.96962807       1.26583549      -0.55094236      -0.50059032       0.10705037
O        0.66607097       4.63756580       2.65638075      -0.61649104      -0.17674376       0.21643609
O       10.26607430       1.68874858       3.76640221      -1.60236335      -0.19456942       0.99340694
O        3.69422772       6.06310156       8.07099023      -0.58010664       0.90504457      -1.17826332
O        9.55438972       7.48995688       6.44016802      -0.49351275       0.48285987       0.54180846
O        7.92978387       9.64797148       7.65539602      -0.84124542      -0.81356375       0.41988732
O        1.26539241       6.27874099       5.69610429       0.81131948       0.53568123       0.46067224
O        8.45465992       8.63779268      10.19833277      -0.19991470      -1.03900097      -1.24656536
O        9.03804048       0.97132126       7.23097653       0.32142290       0.38570890      -0.10435621
O        1.73111617       8.60991169       7.42219014       0.50028937      -0.29618276      -0.13851905
O        3.33140227       6.23045450       0.05163648      -0.77349962       0.81850489       1.36733220
O        6.37943637       2.37198569       8.08468164      -0.10392483       0.40860638       0.26906575
O        9.54563987       4.24998198       0.33529667       0.66399743      -0.07180457       0.22981641
O        1.62450533       3.65390556       4.76434300       0.21682848      -1.13810406      -0.05059686
O        1.90826449       3.87852576      10.50779598      -0.23624953      -0.44878046       0.27065280
O        3.61045357       2.15948832       9.62769771       0.18507396       0.49410242       0.90480150
O        8.62562698       0.59611096       1.20474495       1.60266369       0.66185277      -0.72040696
O        5.33409635       3.40420733       0.88126688       0.11701353       0.22665982      -0.12530425
O        8.46461492       9.16405837       1.61637094      -1.28191667      -0.53186307       0.83485044
O        0.25762858       9.39057871      11.10091517       1.35861307      -1.13751993       0.61796139
O        3.68687752       5.14412610       2.78215539       0.25078602      -0.74433708      -0.46210804
O        1.95089987       7.72214887       9.79058415      -0.50787301       1.10942561       1.83292107
O        6.30425555       4.49564424       5.76418637       0.49361639       0.40822850      -1.70402913
O       10.01625499       7.20520472       3.51937785      -0.01250795      -0.12115613      -0.23191513
O        8.23839093      10.39361379       4.23818027      -1.05331410      -0.17585865      -0.75538499
O        3.34646878      10.24414453       9.41863553       1.14394762      -0.66541950       1.16149557
O        3.71959234       3.14316856       6.73690594       1.08682031       0.47298457       0.24605252
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2748.37928247 stress="0.08296826583552654 -0.0037369223107315487 -0.00323039922865413 -0.0037369223107315487 0.059179962607777935 0.0030241449769630793 -0.00323039922865413 0.0030241449769630793 0.057054627987491356" free_energy=-2748.37928247 pbc="T T T" config_type=quench 
Hf      10.88735627       1.31007989       8.27511107       0.53899131      -0.56524017      -1.11933617
Hf       3.40677791       8.39977120       3.11295990       0.63371384       0.88474046      -0.77746461
Hf       7.40985539      10.82562817       2.47139561      -1.14219311       1.19790152       0.87789055
Hf       6.63554168       7.85833314       1.09330406      -0.17024471       0.15337177       0.26374694
Hf       3.69925104       4.31674806       0.93679527      -1.38519440       2.22265035       1.08419898
Hf       2.80253134       4.00899049       8.54138864      -0.55160893      -0.42353563       0.60042590
Hf       2.28388454       1.71424760      11.04763369      -1.47839038      -0.68732608      -0.86104847
Hf       3.20234284       7.39517386       6.67195115      -1.93534134      -0.65256435      -0.38175174
Hf       9.38594237       9.94138618       0.08083803       0.41175801      -1.27202597       0.93867390
Hf       0.77675256       2.60681424       2.96949541      -1.01826709      -0.70106780       0.60292821
Hf       4.66636527      10.20484425      10.80980425      -0.42770493       0.15221090       0.85811984
Hf       2.32918381       2.10849896       5.78888710      -0.66185423      -1.41217778       0.84822957
Hf      10.11419229       5.72818543       2.08310436      -0.15722733       0.01476526      -0.46618827
Hf       8.23958064       7.80798612       8.43598129       0.57734201      -0.89245471      -1.58176862
Hf       4.15731958       1.14720245       2.88547022       0.18515567      -0.46266835      -0.11343389
Hf       7.33838289       4.53317389       1.24570379      -0.00863285      -0.59611458      -0.04156619
Hf       8.19980063       3.93388965       4.61638146      -0.18736869      -1.27801288       1.91646031
Hf       5.02430891       6.34655805       9.69164651      -0.50375284       1.39751351       0.58572561
Hf       1.12883360       9.97613776       6.06510623      -1.50875582       0.87656895      -0.11755475
Hf       2.10944231       5.48282919       3.95117764       1.38614762       0.21564269       0.48504666
Hf       1.64255961       7.56067875       0.55536817       1.55530351       0.46291407       0.97382207
Hf      10.87106639       4.86900927       9.94603040       0.00237952      -0.48027045       0.72631443
Hf      10.75800805       5.76749582       6.76306540      -1.28144232      -1.05910756       0.29417325
Hf       7.29089546       0.33744551       8.15416537       0.12222760      -0.39998881      -0.81703639
Hf       9.07090569       8.28640351       4.65350457      -0.90955559      -0.16909067       1.01087494
Hf       9.48355678       2.09881420       0.08111316       0.96051732      -0.22613813       0.26588935
Hf       9.41074140       0.67171430       5.24945415       0.89858834       0.06311291      -0.72331167
Hf       1.45299367       9.83292452       9.31878454       1.50154393      -1.97702364       1.02903355
Hf       5.79703015       6.08737177       4.19414758      -0.55537416       1.34430516       0.60871186
Hf       4.39802039      10.46123436       5.72467772       0.19833107       1.08135994       0.13975370
Hf       5.62867488       2.47511181      10.08000108       0.46872183      -0.33780169       0.65327781
Hf       5.70122313       2.71507697       6.34420261       1.23612322      -1.02973821      -0.99246792
O        1.56311101       2.38670554       7.74325314      -0.18829374       0.49716031       0.24807208
O        2.05556225       1.22681778       3.78684070       0.37897849       0.92118115      -0.00530165
O        4.58174817       4.36053839       9.82539582      -0.12895304       0.20906093      -1.11723052
O        0.08101008      10.40502908       8.00629901       0.13037448      -0.09040903      -0.65291204
O        4.58043861       8.69591598       6.50867885       0.71416502       0.89098582       0.07148280
O        8.09817546       6.40516042       1.61428397       0.32137865      -0.12117066      -0.55628324
O        9.20728756       0.41173351       9.81341938      -0.13831656      -0.57547386       0.84655862
O        2.42611511       9.11841522       4.78618068       0.25463517      -0.45120521       0.30529063
O        5.23266455       7.42614215       2.60785489       1.09077138       0.23291167      -0.33086399
O        6.66686496       4.73986020       3.12270941       0.34525664      -0.83456697      -1.27941971
O        5.95249640       9.90938457       1.33715770       0.85527928      -0.44491080      -0.00222313
O        0.10426174       6.24812180       0.34588668      -0.14617272       0.06713590      -0.03755003
O        6.17026689       5.79061541       0.17922274       0.36981413       0.84319938       0.29460847
O        3.60521932       0.45351462       0.98179586       0.68349871       0.68121607      -0.40695449
O        9.10116922       4.26650645       2.95777800       0.45667673       0.09521487      -2.11299068
O        4.29065580       1.77310543       5.16853181       0.12195742      -0.47810160      -1.93126565
O        6.63351414       6.85145457       8.58344544      -1.32033160      -0.88886688       0.33528897
O        6.05019122       0.33472175       9.85779363      -0.18481831       0.05244275       0.32724204
O        3.90209975       6.57135241       4.82857581      -0.81692278       0.44740815       0.71583155
O        0.35145781       0.88062442       5.94715652      -0.42157596       0.34279674       1.31372546
O        1.96573301       7.11109792       2.68929072       0.16794482      -0.30628587       0.93890973
O       10.35363807       2.85545605       9.52777786       0.31348542       0.17586748      -0.95454832
O        2.66430431       2.64914173       1.72561901       0.72193865       0.59957559       0.13482851
O        7.65984552       2.64287083      11.01515912      -2.32345518       1.66297264       0.20336659
O        0.13555137       2.19969885       1.08186989       1.33542542      -0.54078167       1.09962502
O        4.46116290      10.39078818       3.66884667      -0.37443423       0.24269851       0.68828168
O        7.64631273       2.17674043       5.24202708       0.04171587      -0.30324527      -0.30837755
O        5.17066787       8.27820037      10.63592706       0.92739398      -1.15562460      -0.20174823
O        9.71012754       4.21214821       5.82789059       0.99683274       2.70160534       1.10678730
O        6.11405816       1.36943478       2.70315374      -0.67905509      -1.36235156       0.01190367
O        9.78946252       5.94565735       8.76429419      -0.76440450       0.86910193      -0.64722062
O        2.68112579       0.08964019       6.47478842       1.40955839      -0.13377071      -0.37583447
O        0.85014241       0.59328013      10.02588521       0.79883522       1.05472096       0.02243541
O        0.87791778       4.96875052       8.18459206       1.34909839      -0.56645892       0.46669771
O        7.13612920       7.41937109       4.78329720       0.94121174      -0.55615271      -0.81182772
O        5.96802730       0.38778342       6.53529860       0.01091384       0.13254793       1.25128818
O       10.35974314       9.82051145       5.11423522       0.64260125      -0.57209334       0.58477580
O        2.90432068       9.09062009       1.38510520       0.31900003      -0.52493204      -0.00186846
O        0.74745371       4.86520476       2.67804693      -0.51508202      -1.99116797      -0.18568728
O       10.18610897       1.83763904       3.90755859       0.56670271       0.48376470      -0.74063174
O        3.57904475       6.12884054       8.16184790       0.39628601      -0.50326954       0.02135104
O        9.48836139       7.43234263       6.59517576       0.14929874      -0.01569819      -0.88908990
O        7.63708782       9.57069570       7.79707522       0.24608270       0.13649646       0.40353797
O        1.36578067       6.32662706       5.87430559       0.21845452      -0.09757837      -0.87059853
O        8.33416729       8.39535656      10.26247261       0.82238045       1.51611213       1.62670994
O        8.99838388       1.07836940       7.21225769       0.41953746      -0.29998503       0.87602212
O        1.87979724       8.68437285       7.47357459      -0.35064218       0.42481462      -0.60042274
O        3.27159575       6.22269310       0.33991013       0.34012091      -0.94978708      -0.19805858
O        6.35324359       2.40955410       8.25519730       0.53622971       0.35066772      -1.06649924
O        9.68461065       4.23003578       0.47143773      -1.54072016       0.63375194      -0.07535976
O        1.54521722       3.63121450       4.79364063       0.43402554       0.29671767      -0.52617511
O        1.99168032       3.81104259      10.53160312       0.15760928      -0.33991279      -0.52079559
O        3.71623824       2.07251657       9.67183648      -0.55504302       0.08859102       0.89829774
O        8.89905437       0.52391559       1.47194899       0.20288603      -0.86545757      -1.71484229
O        5.38986600       3.34032528       0.84821828       0.51362432       0.17347233       0.39666183
O        8.28404030       9.07668853       1.77914752       0.06959109      -0.10909581      -1.07443422
O        0.15183336       9.25453751       0.21890822      -1.33473017       0.51586291      -1.19052691
O        3.78999053       4.80725851       2.97667822      -0.90574950      -0.07257699      -0.82387937
O        2.12158147       8.00734855       9.92496546      -0.56387156       0.97702904      -0.94260165
O        6.49577273       4.50604564       5.59611046      -1.42515123       0.14185429       0.52424518
O       10.15047258       7.05009702       3.57968310      -0.80371156       0.66193651       0.46382055
O        8.14293768      10.30438357       4.29128659      -0.39124225       0.38519103      -0.65146408
O        3.30402456      10.51183285       9.45468823      -0.75679544      -0.43763448       0.32094849
O        3.91348671       3.35643378       6.96844860      -0.93603463       0.63778902       0.53652367
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2744.30202617 stress="0.06733010611909686 0.0034613261035047055 -0.0006406954368660328 0.0034613261035047055 0.05892195598439231 -0.0008589955702342003 -0.0006406954368660328 -0.0008589955702342003 0.06450584560920339" free_energy=-2744.30202617 pbc="T T T" config_type=quench 
Hf      10.96143045       1.39209996       8.00588404       2.69442807      -1.72036243       1.75835232
Hf       3.85604340       8.51373702       3.37516694      -0.80341037      -0.30140441      -1.51488704
Hf       7.29881736      10.82691430       2.67047125       0.84557589      -0.79067521      -1.46942965
Hf       6.79617453       7.85437158       0.92654060       0.54761321      -0.58664666       0.73947548
Hf       3.66945835       4.60532205       0.82936815      -0.65156955      -1.06360360      -0.87703176
Hf       2.71697967       3.88689318       8.48678638       0.55111831       2.44058143       1.44441251
Hf       1.81891309       1.83797070      10.98122593       1.81410220       0.93007129       0.70848171
Hf       3.07896051       7.47757326       6.49530088       0.36943309      -0.06571377       2.30884837
Hf       9.45174355       9.83649743       0.35666596      -1.25134068       0.10337522       0.01654874
Hf       0.77172613       2.83143132       3.16823094      -0.64287027      -2.01878392      -0.52754665
Hf       4.55667979       9.81896008      10.95096729      -0.04405819       1.75046383       1.14565920
Hf       2.61816055       2.09598249       5.72614700      -1.91103648       1.28118862       0.33183307
Hf       9.81916668       5.73504191       2.01540581       1.36323018      -0.64277038       0.92340554
Hf       8.27948605       7.62438985       8.48646760       1.14137001       2.17436552      -0.43882958
Hf       4.03896190       1.35216479       2.67528586      -0.79659945       1.09360386      -0.63596066
Hf       6.97546591       4.35321640       1.33462577      -0.07050854       0.09746723      -1.46553228
Hf       8.11095951       3.76940476       4.66698639       3.05303867      -0.15061670      -0.95606650
Hf       5.11750146       6.37625832       9.48215703      -1.93128878      -1.49688643      -1.02611005
Hf       1.08577259      10.14980314       5.96609940       0.61998962      -0.77322218      -0.45527888
Hf       2.26882136       5.57015460       3.70985327      -1.55190828       0.31146667       2.91584799
Hf       1.89004503       7.75729443       0.60353625      -0.67286438      -2.08832421      -0.42545437
Hf      10.97949362       5.37785302      10.01880002       2.13475152       0.32926678       0.01474332
Hf      10.89034771       5.92663995       6.75946627      -0.26220757      -0.52298656      -1.17539766
Hf       7.60341787       0.32537244       8.38017854       0.19483724      -1.61672826       0.69697985
Hf       8.87918559       8.26284485       4.69591481       1.17425815      -0.08671248       0.39722113
Hf       9.44689140       2.22576790       0.13825368      -1.16802983       0.13203910       1.38718907
Hf       9.46970487       0.65199935       5.23570220       0.32795981      -0.66188928      -1.23729574
Hf       1.22527607       9.40091724       9.26516761      -0.05115259       0.59468244      -1.54367517
Hf       5.78977236       5.95861068       4.25177760      -0.32256386       1.79077809      -0.63793763
Hf       4.62182908      10.48778902       5.88420594       0.74095697      -3.17966877      -0.25188546
Hf       5.44354790       2.13366575      10.02097063       0.95963943       3.95989674       1.64336547
Hf       5.76557380       2.49349221       6.37803561      -0.32908978       0.61915400      -0.13804565
O        1.51213308       2.42483598       7.66003524       0.26362981       0.55121585      -0.15321209
O        2.14818611       1.39833943       3.84515771       0.63077271      -0.59338850      -1.11137030
O        4.45197676       4.42405355       9.63919286       0.75188312       0.38355207       0.95012552
O        0.21344105      10.43938512       7.73284107      -0.85237301       1.18195494       1.43982646
O        4.74605490       8.63971270       6.65958818      -0.40466652       2.47488832      -0.74839486
O        7.98022486       6.26488508       1.44225871       0.33174743      -0.75768181       0.18716679
O        9.02850523       0.17167893      10.10030028      -0.73287258       0.70880030      -1.51315061
O        2.57952349       9.00664122       4.90787569       0.16147634       0.90701925      -0.48718330
O        5.57982025       7.50336273       2.73567207      -0.48762938      -0.82534126       0.47405558
O        6.72789052       4.43744462       3.29970323      -2.63484493       1.46325532       0.37172080
O        6.11443170       9.72413774       1.37836856      -0.92716074       0.78785080      -0.49328728
O        0.12490038       6.36062722       0.67390379      -0.03887083       0.61826940      -0.19183541
O        5.83789779       5.81414341       0.23020754       0.93221139      -0.73991987       1.31060442
O        3.43955204       0.63887697       0.84027616      -0.03662789       0.04199155       0.64762449
O        8.79034768       3.95230149       2.67467440       1.56865110       0.89110229      -1.11654291
O        4.45026222       2.04651695       4.76724503       0.56678022      -0.66910915       0.91834099
O        6.78341125       6.58335805       8.39690427      -1.78807954      -0.92897470       0.50597551
O        5.78812813       0.27559256       9.95004328       0.38665822      -2.17673480      -0.21006409
O        3.93119967       6.88182850       4.76989325       1.44106418      -1.76520615      -1.78242638
O        0.41880059       1.05069467       5.89692013      -0.86526988      -0.32176123       0.39327874
O        1.94547291       7.16088957       2.64431368       0.83150721       0.61768292      -0.62257218
O       10.19730711       2.54485167       9.56730173       1.36593063      -0.55511133      -2.51201427
O        2.38439176       3.07907447       1.71771055       1.82677955      -0.09195806       0.36080988
O        7.41577585       2.86639039       0.05118063       0.72365573      -0.37935515       0.12748946
O        0.18258672       2.17943353       1.13090102      -0.86641205      -0.76500859      -0.50365722
O        4.71707539      10.28953821       3.83623148      -0.37945945       0.03330102       0.38987585
O        7.63224955       1.93582847       5.04249492       0.02558622       0.64926500       0.90487763
O        5.50745283       8.19994969      10.37963181      -0.10614630       0.41723863       0.69091977
O        9.91990938       4.50464544       5.79246257      -1.01015957       0.58380893       0.12390397
O        5.93944321       1.11232380       2.62105547       0.63383311       0.04300945      -0.29053807
O        9.68172661       6.25240326       8.63871837       2.43204042      -1.45034706       1.33831980
O        2.95460806       0.17241568       6.37749591      -0.62464068       0.17968876       0.30743543
O        1.22986398       0.49175326       9.71571812      -0.81790266       0.58207140       0.16728161
O        1.11819050       5.15552872       8.13916595      -2.42915899       0.14228507      -0.28439617
O        7.20400279       7.23959909       4.77979849      -0.84484963      -1.40610953      -0.23057825
O        6.04233830       0.42290366       6.75265300       0.22126675       0.19815543       0.31522717
O       10.43243134       9.76281823       5.13883476       0.02509398       0.73488757      -0.27464231
O        3.30783806       8.91907500       1.38200357       1.36923298       1.09900476       0.59181971
O        0.53069621       4.72731451       2.93226566      -0.61425907       1.48176581      -0.65581839
O       10.05528713       1.90026594       3.87873224       0.84031483       0.28375057       0.21008228
O        3.75752952       6.16639141       7.95447104      -0.22607336       0.82589636      -0.40742311
O        9.35823677       7.42522024       6.52814710       0.49709224       0.35293310      -0.63465157
O        7.98532026       9.58343732       8.03221966      -0.67269422       0.83173816      -0.13117653
O        1.57275855       6.42290569       5.67024062      -1.92208083      -1.31306318      -0.75516399
O        8.16505461       8.42338951      10.55574092       1.44033195      -0.29625481      -1.00053628
O        9.12889971       1.03946821       7.23075028      -0.93586948       0.20824545      -0.17262718
O        1.63992894       8.65356939       7.23198509       0.13508614      -0.11018522       1.17085599
O        3.27347590       6.38726208       0.04678944      -0.60259074       0.87130252       0.51149819
O        6.49796977       2.39341162       8.30833050      -0.18112936      -0.67315987       0.13719857
O        9.70444789       4.43971542       0.05716496      -0.20634960      -0.24520305       0.93580490
O        1.85153083       3.77147973       4.81487462       0.37314755      -0.79291966      -0.53080737
O        1.81133918       4.02423605      10.32484327      -1.13098261      -1.07901259       1.37956836
O        3.58521435       2.23125895       9.74854534      -2.42233584      -1.13688464      -0.10287434
O        8.83382112       0.42905371       1.41075949      -0.75873405      -0.05010821       1.12718674
O        5.06937248       3.22934935       1.03829060       0.87770327      -0.18814357      -0.16869293
O        8.41881793       9.03345368       1.92279351      -0.20533908       0.10343874       0.47128217
O        0.31801746       9.43748466       0.04929193      -0.81798370      -0.31247185       0.58134806
O        3.98794199       5.07559284       2.85428078      -0.01341938       0.18960084      -0.59298011
O        1.24708088       7.48724046       9.74772362      -1.32411479      -0.47779863       0.28266811
O        6.41056738       4.27448522       5.66592040       0.13517698       0.55242310       0.40499760
O        9.90672524       7.14991847       3.45237730      -0.60557563      -0.66199560      -0.00390426
O        8.06208810      10.27622956       4.57215116      -0.43861848       0.52310646      -1.70569064
O        3.07417423       9.27352948       9.84865869       0.10511840       0.82503412       0.18490441
O        3.89700157       3.18568987       7.08089059       1.95969864      -1.41773176      -2.18186156
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.22926 stress="0.07239517966008259 0.0018057360296241318 -0.004833190566801211 0.0018057360296241318 0.06602373901647686 -0.003100524527389234 -0.004833190566801211 -0.003100524527389234 0.061041638206633365" free_energy=-2746.22926 pbc="T T T" config_type=quench 
Hf      10.98234034       1.36056531       8.29527176       0.47113677      -1.36476900      -0.31287767
Hf       3.54078335       8.42540650       3.36512509       0.19867584      -0.60731971      -1.44512112
Hf       7.35821702      10.78738154       2.41708391       0.70541858       1.76784374      -0.51163709
Hf       6.61680218       7.91333160       1.10315832      -1.78003378      -1.55488805      -0.01754945
Hf       3.82495104       4.51465731       0.89642291      -0.20308518       0.94254027       0.54523163
Hf       2.93128310       3.89233002       8.43071594      -1.39538347       0.97031252       1.19590634
Hf       2.10555050       1.85549916      11.02690452      -0.14248836       0.39655680       0.41300529
Hf       2.92957611       7.42158634       6.58365240       0.62959485       0.11578503      -0.34358468
Hf       9.46350672       9.88130075      11.04319062      -1.66016035      -0.85374552       1.24137011
Hf       0.88353223       2.66587246       3.06322800      -1.00992424      -1.04221597      -0.59372224
Hf       4.40568493      10.07857633       0.01705151       1.07338210       0.68447267       0.23577329
Hf       2.42427562       1.96833969       5.92222032      -0.53068392      -0.27425719       0.80276725
Hf       9.99727168       5.70348760       2.08182479       1.60398001      -0.13071561      -2.22314951
Hf       8.14539675       7.52746476       8.31105569       1.17160623       0.18907952       0.18682738
Hf       4.04795577       1.28274138       2.97813318       0.77652164      -0.42953673      -2.27948486
Hf       7.30034752       4.64644116       1.06581027      -2.55914032      -0.19362750      -0.00184501
Hf       8.30259186       3.80123610       4.33310580      -0.15562028      -1.07989273       0.69002012
Hf       4.93176713       6.37845003       9.45080975       0.43920799       1.47512180       0.59379445
Hf       1.05256593       9.98484140       6.00535758      -0.30567002       0.06685786       1.80727117
Hf       2.14646491       5.40643889       4.07065162       0.57945687       1.14341350      -1.15327739
Hf       1.74635806       7.75473929       0.74912148       0.65684077      -2.02417098      -0.41264917
Hf       0.18349597       5.41663714      10.02725475       0.16874991       1.25021442      -0.77150981
Hf      10.70177200       5.73992283       6.76478871      -0.55293976      -0.09817782       0.62859483
Hf       7.52805468       0.27923956       8.30816422      -1.54110975      -1.16619166      -1.20118741
Hf       8.77559640       8.27305098       4.73759174       0.73295013      -1.35882114      -0.61704133
Hf       9.44267492       2.52704263       0.28339162       1.23886179      -0.93248866      -0.71244182
Hf       9.50312178       0.58782974       5.17474617       0.29602767       1.70859462      -0.06116818
Hf       1.14858332       9.47414938       9.33474886       0.96026586      -1.34041430       0.57664617
Hf       5.69545118       5.98359242       4.19368695       0.75928888       0.40172992      -0.58492747
Hf       4.58263598      10.59776118       5.72612612      -0.27100796      -1.36196900       2.56549098
Hf       5.68551573       2.35547800      10.12868399      -0.49373417       0.08575292      -1.43680599
Hf       5.95074409       2.53249481       6.23835907       0.01627974      -0.20586268       0.12073989
O        1.60124623       2.31655148       7.89193077      -0.04111782       0.83153231      -1.16208010
O        2.19501864       1.21939882       3.84113295      -1.16439213       1.08829181       0.01242812
O        4.47513933       4.54183288       9.77751597      -0.13956075      -2.08403640       0.09181725
O        0.15417235      10.33397599       7.90952743      -0.67137590       1.40413450      -0.36809685
O        4.50999465       8.68198065       6.41553105      -0.50997977       0.45778170      -0.01607158
O        8.14476107       6.42880594       1.32327080       0.91898372      -0.30231479      -0.47958915
O        8.85290739       0.11130993       9.69126609       1.20456852      -0.19269213       1.12570439
O        2.37674809       8.75208361       4.97909128      -1.10290566       1.02528195      -0.00838956
O        5.37583492       7.51601826       2.82922695      -0.82372330       0.23758855      -1.24206000
O        6.86195039       4.83796433       3.02767414      -0.36139596      -0.36016266       0.55070216
O        5.84288734       9.76704403       1.48431607       0.28419494      -0.04924963      -0.08629661
O        0.11380054       6.54271711       0.71565714      -0.68208996      -0.24461446       1.50087988
O        5.77399520       5.90387891       0.48660509       0.62527880      -0.63163673      -0.30708398
O        3.65398942       0.67038264       0.96562584      -0.41614657      -1.29985811      -0.65169156
O        8.90132295       3.77969809       2.19105330       0.15660637       0.51764048       1.48552001
O        4.37480783       1.66554569       5.18188956       0.04045840      -0.18192525      -1.81956777
O        6.52440802       6.29202787       8.35133476       0.94479769       1.41191257       1.06240552
O        5.85111891       0.41295332      10.00054114       0.21135117      -0.22197325       0.19899941
O        3.80703793       6.52187609       4.72276215      -0.38415328       0.99581374       1.70345980
O        0.45389438       0.94035708       5.99411545      -0.70914792      -0.29716964       0.04759506
O        1.96042546       7.23691243       2.79173796       0.59038262       0.36212520      -0.55245032
O       10.02124165       2.61327741       9.43005815       0.49614075      -0.49438749       0.66719975
O        2.90130192       2.76809743       1.69704158      -1.14966147       1.00368128       0.97039869
O        7.56681636       3.09056918      10.84699079       0.49453995      -0.00635506      -0.19676250
O        0.26605698       2.02689174       1.17959804       0.58265016       0.56486872       0.64190454
O        4.19501473      10.47113793       3.83818816      -0.15509850      -1.09993608      -1.45630643
O        7.67734244       2.04285562       4.92024866       0.43957822       0.59227901       0.37323007
O        5.46858007       8.21558946      10.49008214       0.28617537       0.26731655       0.50344173
O        9.64558672       4.44018993       5.70648970      -0.14790557       0.47098858      -0.46916942
O        6.01026904       1.04865369       2.68834437      -0.79303706       0.54051128       0.69661850
O        9.75382968       6.08518539       8.75777726       0.77747094      -0.68348377      -1.41265573
O        2.75969558      11.07529764       6.45419366       0.90439882       0.00875679      -0.28317256
O        0.93342940       0.61906516       9.91054251      -0.00565862      -0.12524436      -0.23516315
O        1.08747202       5.07419264       7.95249659      -0.50764368      -0.95201935       1.24362536
O        7.03433674       7.48266444       4.52191222       0.43068931      -0.80626599       1.22476507
O        6.12865527       0.43088065       6.50133897       0.17145654      -0.39346605       0.42326509
O       10.34129321       9.85941198       5.08647297       1.65600174      -0.77354235       0.74309140
O        3.21419021       9.07915459       1.38983739      -0.22744314      -0.36095273       0.85258336
O        0.74486224       4.73708602       2.82673001      -1.40653123      -0.98150257      -0.25916298
O       10.27436530       2.17465235       4.02350108       0.05717049      -0.36031440      -0.27226770
O        3.67811501       5.98857298       7.83646336      -0.22052267       1.01829263       0.57346118
O        9.26764112       7.28543340       6.45291420      -0.25362898       0.80542340       0.53511208
O        7.55463311       9.43079512       7.92842910       0.17341914      -0.59666923      -0.07189621
O        1.19644307       6.30939261       5.60282032       0.17337588       0.21295541       0.27444158
O        9.00800876       8.25674978       9.99328646      -0.63191146       1.31554131       0.18261108
O        9.05643254       0.79621615       7.10365797       0.63885519       0.47061709      -0.39492207
O        1.48133296       8.46869533       7.49716358       1.21420901       0.07218520      -1.35488345
O        3.16957615       6.35705542       0.29959041      -0.71437152       0.47488958      -0.18328398
O        6.60568057       2.35861117       8.08155147      -0.43293881      -0.09563249       1.46367307
O       10.03976667       4.44392323       0.24542633      -0.38799800       0.65298689      -0.49990638
O        1.89270203       3.62039324       4.93775646      -0.27834415      -0.17874727      -1.19971160
O        1.67498342       3.99234596      10.56951775       1.12321586      -0.88103722      -0.65847569
O        3.53895652       2.15801504       9.61904095       0.68860571       0.79486676       0.83971040
O        8.69977003       0.70962393       1.30631581      -0.05321589      -0.55389720      -0.27061389
O        5.36692568       3.14296551       0.76589175      -0.47814381       1.40271476       0.97546063
O        8.22819801       9.16376780       1.48103717       0.77765175      -0.47277178      -1.07219802
O        0.25817040       9.54700908       0.31319841       0.69067779      -1.08953609      -1.64857195
O        3.88151598       5.02692436       2.83097392       0.28522235      -0.61922299       0.04156482
O        1.14790466       7.28464978       9.75703827       0.34701126       1.87118766       1.35659504
O        6.52984931       4.37159846       5.50576506       0.06850186       0.06748717      -0.88611519
O        9.64914731       6.91956953       3.51624546      -0.15968152       1.14108426       1.36821811
O        8.26011854      10.23053542       4.18566297      -1.54850098       0.97259753      -0.72719373
O        3.05668186       9.72670588       9.79051439      -1.28563780      -0.35087361      -0.48340043
O        3.90212274       3.28016888       6.88782683       0.51295945      -0.49105492       0.07526873
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2750.75105195 stress="0.0805859612690711 -0.003192573230438191 -0.0028928681643636176 -0.003192573230438191 0.06111934876512212 0.00022429789283815772 -0.0028928681643636176 0.00022429789283815772 0.055554377828554574" free_energy=-2750.75105195 pbc="T T T" config_type=quench 
Hf      10.89772402       1.24202346       8.16093010      -0.06492145       0.18074185      -0.49950319
Hf       3.54190509       8.37617821       3.27571360       0.70090291       0.93752403      -1.06030859
Hf       7.37961285      10.86546138       2.36498637      -1.19149682       0.72226432       0.49212146
Hf       6.89283826       7.94303976       0.66422237       0.54593289      -1.43409290       0.61781317
Hf       3.58155080       4.36899556       1.09914411       0.52350963      -1.90587383      -0.63261357
Hf       2.70833501       4.01452109       8.65977609       1.53400640      -0.19093046      -0.86380286
Hf       2.27360631       1.54270195      10.95877756      -0.67751352      -0.90248083       1.13669417
Hf       2.95499415       7.40202623       6.63656256       0.29476536       0.46053062       0.05758006
Hf       9.42526909       9.91786373       0.13701899       0.57619889      -0.18929776      -0.67765600
Hf       0.75070984       2.59270019       2.96787795      -0.72320381      -0.40306911       0.61456787
Hf       4.51081149      10.00828677      10.98995012      -0.15297165       0.21402702       0.35913149
Hf       2.47607260       2.09882776       5.95004644      -0.83344940       0.56116874      -0.74683256
Hf      10.09317589       5.87898491       2.00239473      -0.65510645      -0.16059037       0.41986710
Hf       8.23569216       7.67497457       8.35724278      -0.68290616      -0.56317847       0.37401368
Hf       4.05417813       1.21092433       2.97679252      -0.68476435      -1.49979180      -0.77980420
Hf       7.33676454       4.54748976       1.21199652      -0.65247070       1.38377187      -0.81804218
Hf       8.24044246       3.89001369       4.51959855      -0.13038528      -1.20507589       1.80961927
Hf       4.90126513       6.31769427       9.62107205       1.64131674       0.37963077      -0.38602399
Hf       1.09691941      10.08177804       5.98930373      -0.36466532      -0.25683604       1.28754479
Hf       2.11210120       5.49059692       4.00660674      -1.04615276       0.10584327       0.84312057
Hf       1.99613238       7.51274125       0.59592602      -0.17681080       0.19192051      -1.20483630
Hf      10.89170526       4.88551996       9.96458252       0.22381499       1.17014330       0.23852846
Hf      10.66033743       5.79784454       6.86608955      -0.69336966       0.71740974      -0.83035237
Hf       7.33924426       0.28416980       8.34403576       0.25389530      -0.27052793       0.15766750
Hf       8.84816842       8.33365735       4.74889862       0.56063083      -1.38721140      -1.30006730
Hf       9.48040706       2.27893508      11.05020127       0.02802319      -1.57278026       0.49177903
Hf       9.41997775       0.63379556       5.26383377       0.12028770       0.97612320      -0.42087345
Hf       1.47288212       9.83142124       9.36314201      -0.33444123      -1.25497024      -0.13147211
Hf       5.69988303       6.05839281       4.12065164      -0.05050165       0.05311110       0.12342025
Hf       4.46553288      10.48109948       5.78000296       0.12064049       0.86287137       1.71928507
Hf       5.69870475       2.58091492      10.10753952       0.40761636      -0.26978524      -0.39963273
Hf       5.89171109       2.57942542       6.31522155      -0.40667008      -0.29144585       0.28755725
O        1.64195515       2.51896278       7.82056990      -0.44731404      -0.19163220       0.16522526
O        1.99268076       1.26723357       3.97357380       0.33206714       0.31064803      -0.59105308
O        4.98154879       4.33513790       9.37739446      -0.77063042       0.50067696       0.04012846
O        0.04797582      10.36784587       7.93135379       0.81621172      -0.04466749      -0.33037453
O        4.52080992       8.69218401       6.48183773      -0.37476434      -0.09045850       0.01662934
O        8.30180413       6.44292565       1.18901300      -0.05583581      -0.43297350       0.92356141
O        9.17321208       0.39088283       9.82470216      -0.24985754       0.35220583       0.23711037
O        2.31873297       8.74513172       4.89454549      -0.48418252       1.29037343       0.56769286
O        5.26151044       7.48396634       2.74234784      -0.22902954      -0.38551631       0.52367198
O        6.56937818       4.65753100       3.04526691       0.46520538       0.11863138      -0.29995950
O        6.02659713       9.85288727       1.31093893      -0.42899993      -0.67671696      -1.00202463
O        0.25734634       6.31033074       0.42303350       0.49655156      -0.27396539      -0.41499079
O        6.14734590       5.97026167       0.18214142       0.55938801      -0.02478699       0.52914995
O        3.43258649       0.36007637       1.10327072       0.70652429       0.68126537      -0.17175231
O        9.00169788       4.31031855       2.76995248      -0.00466367       0.33542035      -1.28365924
O        4.42986983       1.56410090       5.00202526       0.15553608       0.69018752       0.22402465
O        6.58848100       6.68879240       8.53235034       0.42514909       0.56738908      -0.11423415
O        6.01218795       0.31830292       9.93248416      -0.26382638       0.27455274       0.17304384
O        3.81559417       6.48194014       5.00760395      -0.14316158      -0.31082322      -1.12717166
O        0.35939937       1.07200220       6.09769187      -0.63663561      -0.57792926       0.39335385
O        2.07186612       7.11431773       2.68030784      -0.27940558      -0.33429819      -0.38193476
O       10.26448838       2.99588612       9.32178187       0.29392503      -0.26890951       0.27600312
O        2.59997731       2.58309285       1.77591494       0.82953683       0.97751969      -0.04075012
O        7.52075146       2.78788103       0.05589727       0.19148741       0.33959290      -0.36565601
O        0.13616205       2.11307343       0.99962245      -0.17649507       0.05013572       0.81585931
O        4.26142793      10.30217298       3.80516878       0.01909072       0.31310320      -0.55200429
O        7.65730615       2.03573523       5.22862501       0.16530711       0.76169007      -0.47073886
O        5.37965497       8.22971861      10.40809794      -0.33444567       1.27949874       0.49160964
O        9.58455783       4.50173775       5.90093078      -0.09502470       0.12235259      -0.48274747
O        5.94945930       1.22787976       2.59491911       0.03781969      -0.57860382       0.15556169
O        9.77237391       6.32798949       8.79285218       1.14395913      -1.56884259       0.09906522
O        2.69655462       0.14205330       6.53189307       1.64234030      -0.72283437      -0.73478488
O        0.76122953       0.62468061       9.89945567       0.81387006       0.90759719       0.31658399
O        0.93491968       5.09243231       8.20808364      -0.29113434      -0.50737226       0.72898969
O        7.16170585       7.20453195       4.64394333       0.81847239       0.67678545       0.23413911
O        5.95863023       0.30747621       6.82609951      -0.29335594       0.06391652      -0.76792796
O       10.38109154       9.86105976       5.16678695      -0.22960255      -0.07595287       0.17667287
O        3.26675571       8.97133927       1.33803208      -0.08882705      -0.76049167       0.39122040
O        0.54423878       4.63645429       2.81757275       0.60915284       0.56420908      -0.49871422
O       10.05297158       1.91706032       3.90891613       0.82606623       0.29112361      -0.22715565
O        3.47193875       6.10686857       8.11008425      -0.34566517      -0.23465376      -0.08766207
O        9.31613531       7.38182178       6.48148818       0.07272274       0.41365738       0.12921786
O        7.87042709       9.55088645       7.90348590      -0.33964351       0.20855562      -0.18410198
O        1.11193571       6.37613636       5.73544156       0.90314484      -0.13116342       0.08169473
O        8.35895376       8.39911386      10.34480403      -0.20568654       0.86391783      -0.18710549
O        9.07932343       1.04919406       7.23680203      -0.44854518      -0.32260633      -0.04532798
O        1.85164645       8.84411767       7.45840545      -0.40668827      -0.23645824       0.26239174
O        3.39258622       6.03056447       0.08450791      -0.91641014       1.18709791       0.36381907
O        6.52479078       2.37521427       8.24122576       0.40336241      -0.00724862      -0.38258533
O        9.49811435       4.39484689       0.24291662       0.39885120      -0.56296964       0.13140021
O        1.74565307       3.72505428       4.75558593       0.66731372      -1.55064602       0.64832644
O        1.84430769       3.90659124      10.51552128      -0.74170266       0.12001464      -0.43886217
O        3.70780129       2.37436534       9.96768637      -0.42655248      -0.41771833      -0.08759422
O        8.69093621       0.57125507       1.22237571       1.28950864      -0.17272708      -0.66827890
O        5.36054315       3.56580597       0.85908275      -0.98373471       0.19323998       0.00261733
O        8.37561640       9.10682477       1.68531384       0.38763927       0.57218678      -0.54360498
O        0.24341279       9.22250046       0.00586581      -0.35545083       0.49277933      -0.62003213
O        3.74620509       4.95935811       2.89662804      -0.20725879      -0.08723529       0.66621854
O        2.57088083       8.20439909       9.97482820      -0.59425599       0.58480995       0.23043690
O        6.53503924       4.39659686       5.48729713      -0.84232507      -0.57442375       0.73714655
O        9.86368166       7.18346212       3.47541458      -0.21786183       0.57122360       0.55715986
O        8.15109073      10.31520050       4.13763429      -0.12669998       0.08758064       0.92913569
O        3.14232117      10.83143834       9.74240518      -0.36178566       0.10532470       0.42228940
O        3.95162171       3.18113273       6.91975391      -0.08248533       0.09621845       0.18314823
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2750.10380403 stress="0.0772343108952698 -0.0002434025655706285 -0.0027672111504075197 -0.0002434025655706285 0.06102843410683228 -0.0017554709221731268 -0.0027672111504075197 -0.0017554709221731268 0.06470858149723414" free_energy=-2750.10380403 pbc="T T T" config_type=quench 
Hf      10.95093741       1.24651485       8.15089435       0.02727977       1.13049903      -0.25046882
Hf       3.54953475       8.37783599       3.22044978      -0.38569739      -0.19658046       1.26627698
Hf       7.32566881      10.87403806       2.42157274       0.87145978       0.50551609      -0.43779327
Hf       6.91766916       7.94602998       0.66604442      -0.59183775      -0.22660861       0.32557359
Hf       3.57320060       4.34046256       1.06443751      -0.17663697       1.92748104       0.80032217
Hf       2.74211525       4.03881861       8.70521098       0.20938870      -1.00389466      -1.27089986
Hf       2.24024782       1.53843150      11.03617397       0.51271473       0.53648653      -0.63443553
Hf       2.94727274       7.37629041       6.65745189       0.06497310      -0.23008149      -0.28692783
Hf       9.45426726       9.86568976       0.17021398      -0.30180606       0.96027094      -0.84064704
Hf       0.72572165       2.54892986       2.94068161       0.60326514       0.80009974       0.72576774
Hf       4.47059929      10.06692868      11.03610177      -0.08620676      -0.15793208      -0.17605720
Hf       2.53838450       2.11933278       5.94908121      -0.40482584       0.61536415      -0.47214229
Hf      10.03381622       5.85769260       1.99634420       1.25507981      -1.07670765       0.65436989
Hf       8.21762644       7.64963350       8.33832734      -0.42121632       1.54381785       0.26475539
Hf       4.07427029       1.24087873       2.95893905      -0.52550817      -0.82920646       0.15539424
Hf       7.32003859       4.59777513       1.16804247       0.21181569      -0.46625651      -0.08566620
Hf       8.23679313       3.88275978       4.56639409      -0.15838200       0.50317144      -0.32119627
Hf       4.97318170       6.29047406       9.55591932      -0.95985443       1.68293278       0.68021876
Hf       1.08157633      10.09553843       5.95546940      -0.48050670      -0.77055710       1.38954676
Hf       2.07587656       5.44293688       4.05417791       0.55486711      -0.57313110      -0.39774171
Hf       1.97660015       7.54835865       0.62832417      -1.00262313      -0.80357449      -1.54143636
Hf      10.88639548       4.92650923       9.98720228       0.88283139      -0.58077457       0.18233567
Hf      10.60328555       5.89529189       6.83563087       1.59718622      -2.16101148      -0.11153225
Hf       7.35052160       0.31418996       8.33889681       0.34186718      -1.26027619      -0.10075650
Hf       8.88890200       8.30153944       4.72909103       0.59999029       0.00350799      -0.54840647
Hf       9.42486367       2.20084980      11.03790728       1.08469564      -0.55145461       0.09093300
Hf       9.41284980       0.66133567       5.28792248       0.46742378       0.46717699      -1.00510223
Hf       1.45029402       9.82782145       9.34498254       0.03557941      -0.52494537      -0.03967846
Hf       5.72862628       6.11093054       4.07842934      -0.86798168      -0.90074608       0.44517217
Hf       4.49269567      10.43842289       5.78478347       1.62370834      -0.51439286      -0.12083771
Hf       5.71503450       2.57584662      10.14819679      -1.69864145      -1.16914223      -1.80145569
Hf       5.88879818       2.56643444       6.32953009      -0.90498507       0.30029821       0.04191875
O        1.64522383       2.40557210       7.83527542       0.22499215       0.22646037      -1.05208446
O        2.17318018       1.27492366       3.81861216      -0.24908687       0.01726796       0.05158299
O        4.71418780       4.35545576       9.42620277       1.02639862      -0.70263081       0.84114318
O        0.12602012      10.39956913       7.80703844       0.27930697       0.19142044       1.29672744
O        4.50372009       8.58224584       6.57395153      -0.01353620       1.68085905      -0.76157420
O        8.25532836       6.43768774       1.22150234       0.65034481       0.27888126       0.64031192
O        9.16999605       0.36954964       9.83179623      -0.27274132       0.03111376      -0.26862103
O        2.16547943       8.82601906       4.89600578       1.44835469      -0.03883693      -0.73388565
O        5.31212015       7.49408350       2.74211658      -0.04224167       0.18661304      -0.06638479
O        6.68503865       4.74430715       3.03722216      -0.28629747      -0.04978941       0.25196034
O        6.08644508       9.78956349       1.26656491      -0.10414169       0.22745652       0.09058786
O        0.25828269       6.29573652       0.36455543      -0.60637873       0.04918734       0.37111927
O        6.18537416       5.93471135       0.15563031      -0.47091009       0.61323532      -0.64419516
O        3.47236505       0.42933928       1.21581758       0.47883849      -0.16324886      -0.99357348
O        8.98200881       4.18782025       2.60921444       0.15278176       0.86020364       1.06926865
O        4.57022347       1.59312428       5.02514285      -0.64192175       0.10868441      -0.04443603
O        6.50489112       6.79963759       8.46401656       0.79484962      -0.16142192      -0.23581174
O        5.96115450       0.36975102      10.00006497       0.23007940       0.45108253      -0.15758477
O        3.83094725       6.51409859       4.88335379      -0.31542020       0.88493809       0.26197650
O        0.34569896       0.97052953       5.97056523      -0.27932908       0.51613107       0.56226654
O        2.04475532       7.01344441       2.65045029       0.56043115       0.95820891       0.25640176
O       10.24433736       2.92508562       9.29586377       0.01710891      -0.16578405       0.89225005
O        2.68860640       2.76418341       1.77084997      -0.09278235      -1.20190695      -0.07969387
O        7.49819746       2.94858941      10.96320097       0.98751184      -0.45625746       0.47675678
O        0.16130740       2.03485341       1.03964304       0.07638905       0.05628507       0.05344061
O        4.20271915      10.33625645       3.66374171       0.56285641      -0.16054897       1.27746195
O        7.74891880       2.11101012       5.16939963       0.13508919      -0.36546306       0.16978117
O        5.25222433       8.28049193      10.52808774       0.60096173      -0.27509134      -0.24421741
O        9.61505795       4.42042599       5.92164062       0.23845603       1.40424801      -0.03922083
O        6.09321836       1.23410123       2.61154543      -0.70281132      -0.15378751       0.00182772
O        9.85564035       6.20286441       8.80062035      -1.01155202       0.39781937      -0.62517607
O        2.86326688       0.02147703       6.44020690      -0.87753542       0.94903581       0.15832027
O        0.83961372       0.76834648       9.85515240      -0.58402236      -0.70425937       0.02972028
O        0.93628122       5.04061133       8.29304029      -0.46140367       0.10372830      -0.51791806
O        7.32399437       7.14763157       4.59432351      -0.44757263       0.28318571       0.23609539
O        5.97897775       0.30659540       6.76814703       0.12090101       0.14023416       0.40907130
O       10.35215479       9.81541616       5.16540197      -0.79539248       0.25590456      -0.13950350
O        3.29074212       8.89384023       1.38721838       0.05396289       0.87563141      -0.52869909
O        0.67081949       4.76151228       2.75218465      -0.80879861      -1.03075237      -0.11816828
O       10.18466079       1.93188424       3.77790502      -0.73820333      -0.81033890       1.32854285
O        3.47384244       6.00184353       8.07809074      -0.02184514       1.07017616       0.06417483
O        9.26456826       7.34949128       6.54837744       0.30756629       0.48782205      -0.54556315
O        7.88511572       9.51214254       7.74058192      -0.43112975      -0.05494450       0.70642018
O        1.27472184       6.29531410       5.76982504      -0.97454004      -0.22153755       0.57668876
O        8.24800215       8.52538267      10.24575521       0.08730774      -0.20176728       0.74753656
O        9.04665648       0.97974322       7.27447396      -0.10454094       0.06205617      -0.90406384
O        1.71641887       8.70810512       7.48697211       0.16221227       0.02370736      -0.08608040
O        3.19030243       6.14264703       0.02869050       1.13797313      -0.94851302       0.70320665
O        6.62339364       2.39942550       8.26153628      -0.39192838      -0.36022942      -0.17569797
O        9.55078493       4.31100632       0.29324765       0.15719323       0.29955470      -0.38328995
O        1.71005744       3.52684080       4.76856314       0.29984280       0.53545638       0.09080659
O        1.88780967       3.88757728      10.54808471      -0.27572471      -0.35504710      -0.10365328
O        3.69059127       2.17881896       9.82916400      -0.16397846       0.83667548       1.04433719
O        8.79326259       0.50638080       1.13823934      -0.54653514      -0.25646702       1.11997816
O        5.31340472       3.51940351       0.86784271       0.13826070      -0.08002163      -0.19776034
O        8.44359041       9.08856211       1.73821712       0.22696481      -0.09029230      -0.48037687
O        0.22465863       9.23270049      11.08566195      -0.10351040       0.53967450      -0.56777140
O        3.81249610       4.92555044       3.01727173      -0.39980412      -0.60105945      -1.50733305
O        2.53129132       8.33490160      10.00930643      -0.24806940       0.27606004       0.05232604
O        6.47734623       4.33047579       5.57179038       0.44442218       0.08592093      -0.43918817
O        9.98523616       7.13626349       3.61269570      -0.46384693      -0.17503376      -0.52166722
O        7.95640962      10.45531712       4.32756455       0.75561375      -0.58112470      -0.50185484
O        3.07538704      10.89986541       9.82422321      -0.11093794      -0.96564287       0.71451804
O        3.95365037       3.41681966       6.77602739      -0.29591737      -1.61247018       0.53903769
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2747.45771756 stress="0.08382689794395982 -0.00035406387949709874 0.004550549686812657 -0.00035406387949709874 0.0676350314273666 0.003538058336645528 0.004550549686812657 0.003538058336645528 0.0677026228580454" free_energy=-2747.45771756 pbc="T T T" config_type=quench 
Hf      11.06340007       1.29392052       8.12328793       1.36773906      -0.79660970      -0.96292248
Hf       3.62075078       8.36409037       3.24931455      -0.27681999       0.54168515      -0.45844813
Hf       7.33464914      11.02736337       2.48786953      -0.74314531       0.46891582      -0.77795051
Hf       6.66486663       7.92115432       1.23508245       0.20385794      -0.90726058      -1.31884364
Hf       3.57895989       4.44336464       1.05424204       0.39910608      -0.63957228      -0.60418180
Hf       2.90734711       3.94612589       8.53562002      -0.78959670      -0.11015949      -0.40007961
Hf       2.10982707       1.73742627      10.91452583      -0.43642869      -0.33294644       1.00442501
Hf       3.05513316       7.43734240       6.69091213       0.44062353       0.96296541      -1.49510566
Hf       9.32818761       9.84431837       0.09040849       0.95501287      -0.28442459       1.78495733
Hf       0.70787685       2.57279319       2.97686516       0.30476783       0.19012382      -0.22615080
Hf       4.46838437      10.07809638      10.87959909       0.25489134       0.06019623       0.58817538
Hf       2.37744042       2.08828918       5.80323251       0.77304407      -2.28187127       1.48813870
Hf      10.03003859       5.70526167       1.91958503      -0.02801298       0.93842503       0.30748196
Hf       8.26740843       7.66529514       8.38543156       0.41109531       0.28397234       0.86521408
Hf       3.95854750       1.21216002       2.88862039       0.94737190      -1.44033785      -0.67123664
Hf       7.10365352       4.49927447       1.36015689       0.19560893      -0.53733670      -1.24846819
Hf       8.27640208       3.89593226       4.55805377      -0.43270737      -0.37104590      -1.00393128
Hf       5.00788219       6.43036253       9.58219218       1.19982347      -0.85302708       0.93350888
Hf       1.12217328      10.01314181       5.86423430      -0.55479906       0.50563992       1.69718398
Hf       1.96817575       5.49677218       4.03380574       0.45785147       0.65059766      -0.41012788
Hf       1.89052210       7.70782012       0.52551539      -0.65100459       0.38261137       1.16213062
Hf       0.14567942       5.46144146      10.00497410       0.35719702       0.94044765      -1.05330926
Hf      10.77472256       5.84362798       6.83989522      -0.42677118       0.41297652       1.31433768
Hf       7.46587462       0.24675300       8.30681734       0.11139011       0.40032455       0.77608920
Hf       9.07083560       8.30430973       4.65504173       0.22148758       0.97117246       0.84031534
Hf       9.56671959       2.20229154       0.08017547      -1.97264698       0.85703731       0.02737314
Hf       9.42287900       0.73766887       5.12281235       0.84171966      -0.67317654       1.06965936
Hf       1.14715702       9.41533364       9.12421761       0.27290534      -0.28755014       1.14961714
Hf       5.84502351       5.99935026       4.49380663      -0.34226301       1.69858194       0.66757268
Hf       4.64625045      10.50921540       5.77232876      -1.48620185      -0.59797435      -0.42692777
Hf       5.51024311       2.37820705      10.08733540       2.11079297       1.17728717      -0.41186186
Hf       5.85242892       2.46183514       6.29838508      -0.51729698       0.33679038       1.22476757
O        1.59072575       2.56865214       7.58671947      -0.03040737      -1.42440097       0.88796262
O        2.01803116       1.18313663       3.75678077      -0.52285037       0.95912710       0.14715081
O        4.75647797       4.32861542       9.44135847       0.14425705       1.32124722       0.71006590
O        0.05336479      10.33839873       7.76857243       0.00624017       0.63977565      -0.14517914
O        4.70594845       8.81787690       6.68951637      -1.85467411      -1.90294831      -0.28596206
O        8.19010455       6.32250644       1.46354836      -1.12083606       0.54007774       0.39461634
O        8.93915283       0.25001980       9.99735443      -0.20052052       0.05115182      -1.23894649
O        2.51008254       8.95917046       4.90580239       0.43533505      -0.97251421      -0.75534464
O        5.41479320       7.27502800       2.73053424      -0.27002078       0.77441861       0.45656372
O        6.61636644       4.64961610       3.40715912       0.35430065      -0.12035792      -2.14768537
O        5.90321269      10.06461279       1.38670199       0.84551456      -1.12921700      -0.54045113
O        0.27284559       6.61074232       0.76976145      -0.35141478      -0.82831019       0.09557355
O        6.11854321       5.94604000       0.25017419      -0.54380131      -0.39027096       0.00717031
O        3.37566100       0.41803540       0.77959360       0.49623393       0.70963091      -0.19553246
O        8.83439170       4.05612537       2.57544164      -0.08381320       0.22932059      -0.19482764
O        4.33386766       1.46698510       4.94760083       0.51472396       1.82131423       0.70792029
O        6.60651785       6.71423876       8.42154446      -0.83836728      -0.28818759       0.60591815
O        5.73059063       0.33413906       9.94556100       0.09431485      -0.10817716       0.13109386
O        3.79667496       6.38099040       4.91441128       0.55373927       1.17229909       0.48150791
O        0.35114081       1.06208186       5.99453131      -0.10363411      -0.12004162      -0.31002644
O        1.96954584       7.20772255       2.70139256       1.28246972      -0.52745122       0.42208014
O       10.31073122       2.50515485       9.46546362       0.39086540      -0.31509236      -0.99996608
O        2.77091593       2.65761711       1.71186562      -0.30365409       0.29690710       0.19525055
O        7.65915520       2.97516462      11.06392112      -0.15655212       0.61040035       0.93558639
O        0.25494337       1.96147333       1.08031775       0.47848292       0.40908312       0.52898204
O        4.62144387      10.24956338       3.73528330      -0.94480201      -0.46745229       0.30652563
O        7.60329269       2.13351591       5.06459619       0.90387797      -0.31658408       0.54430138
O        5.32880412       8.18339691      10.69512700       0.09500484       0.63691107       0.12117422
O        9.60158624       4.71580548       5.75144331       0.11216778      -0.00717080       0.08301744
O        5.89152616       1.43864148       2.85951003       0.78051692      -1.13823062      -1.08883727
O        9.83906135       6.20584530       8.75914280       0.07928409      -0.24134401      -0.60889911
O        2.79914670       0.00383127       6.33391828      -0.21296247       0.21073130       0.40856241
O        1.29747477       0.51542099       9.59758625      -1.03671757       0.34617028      -0.31480177
O        0.86776884       4.72324132       8.22644704      -0.37713699       2.17485026      -0.25208077
O        7.33492304       7.35842406       4.75123894      -1.02695891      -1.36255076      -0.02278830
O        6.11003651       0.24274823       6.78185400      -0.14821331       1.74413700      -0.68969821
O       10.46856190       9.99587370       4.91045116      -0.06653176      -0.09047700       0.07264460
O        3.22708955       9.10006126       1.47198453      -0.08300734      -1.11174988      -0.81692089
O        0.39695613       4.70006653       2.87924097       1.80875749      -1.43105697       0.70084414
O       10.11390905       2.21787199       3.88101615      -0.27563353      -0.82801794       0.78693710
O        3.36783096       6.16137275       8.14000966       1.12719001      -0.22839159       0.64824109
O        9.61695032       7.62741850       6.62349916      -0.66728734      -0.39568687      -0.91535095
O        7.52424729       9.46791302       8.06644531       0.82318967      -0.47442310      -0.10089180
O        1.33729499       6.31309281       5.84156289       0.20787070      -0.44582934      -0.80880310
O        8.45821195       8.28732309      10.37412476       0.02334942       0.38245736      -0.67325229
O        9.04776189       0.84663259       7.14048774       0.10274432       0.27611568      -0.18824576
O        1.43321741       8.41965487       7.25407635       0.82244584       0.99724154      -0.09755665
O        3.19645915       6.29330811       0.12628403       0.43862845      -0.47768048      -0.13110873
O        6.56251703       2.32108174       8.32840299      -0.58466939      -0.28622665      -0.99094516
O       10.06271320       4.53353543       0.10709734      -0.59837497      -0.99174686       1.58719658
O        1.73761077       3.65962842       4.96254049      -0.45864539       1.26121662      -2.36874672
O        1.94376715       3.83431868      10.46505808       0.23994484       0.68593168       0.63880045
O        3.60669505       2.19572307       9.65850351      -0.28577943      -0.62167409       0.00909667
O        8.85803712       0.66250283       1.31269101      -1.16077742      -1.21186289       1.24587509
O        5.30900908       3.39310960       0.90116254      -0.90097247       0.78532144      -0.40434201
O        8.27060314       9.18559727       1.88555298      -0.49460765      -0.23170001      -1.05850786
O        0.23837014       9.52341776       0.03759752      -0.95070764      -0.21393404      -0.98215388
O        3.57881972       4.78479170       2.92680215      -0.64937825       0.70730821      -0.00428607
O        0.99541508       7.42701131       9.71600113       1.03954029       0.34044760       0.34215321
O        6.36914337       4.38126245       5.74963258       0.54309477      -0.09020361       0.12344337
O       10.12097846       7.24273604       3.55084520      -0.33609582      -1.34156744      -0.81950332
O        8.15302108      10.41293909       4.26087100      -0.45714673       0.92569440      -0.32007780
O        3.07724286       9.48895875       9.47795532       0.44361614      -0.16371608       1.47078476
O        4.02997802       3.13380347       6.98258075      -0.25934040      -0.37949888      -0.75672336
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2743.01326685 stress="0.08403284415220946 0.006868149882567554 -0.00046140336240262786 0.006868149882567554 0.0565154872031447 -0.005780981160101573 -0.00046140336240262786 -0.005780981160101573 0.04076921519887404" free_energy=-2743.01326685 pbc="T T T" config_type=quench 
Hf      11.05150917       1.09246845       8.38346155      -0.58975898       0.50403847      -3.02617136
Hf       3.59871605       8.60698955       3.03260393      -0.28621855      -1.73826739       0.59393728
Hf       7.38364728      10.88412102       2.22673657       2.44053196      -1.11231803       2.33569487
Hf       6.72475579       7.63601962       0.98308988      -0.24069800       1.73824911      -0.43478578
Hf       3.56770500       4.49582362       0.63239892       1.27812080      -1.54629228       1.45798856
Hf       2.78508630       3.90319283       8.50344891      -0.36633842      -0.72398898       0.63763012
Hf       2.19660800       1.61476481       0.19838076      -2.55647413      -0.35098676      -1.67227782
Hf       2.98180095       7.36526921       6.47734268       1.31751703      -0.08496922      -1.14887370
Hf       9.50295750       9.68140672       0.30093452      -0.63121400       0.89354604      -0.88782436
Hf       0.85395314       2.69961626       2.93107206      -0.78096842      -0.79640602       3.56524184
Hf       4.52197642      10.22890764      11.01227575       0.76038834      -3.87185109       0.10396292
Hf       2.42081411       2.09609301       5.96495456       0.47959816       0.18695958      -2.09275476
Hf       9.98346897       5.68029981       2.23705534      -1.08558841       1.94068729      -1.35838630
Hf       8.21833587       7.59640911       8.45830703      -0.82504881      -0.41584580       0.31429725
Hf       4.08213555       1.33956634       2.86917157       0.96856586       0.60310576       1.97902204
Hf       7.05362073       4.40626896       1.14025233       0.45257870       0.55686419       0.44155466
Hf       8.37661295       3.96534967       4.53130240      -0.20668641      -0.35844315       1.51469175
Hf       4.70768831       6.48076864       9.57104314       3.52553845       0.89434700       1.32672420
Hf       1.12110619      10.01004973       6.03253980      -0.30017306       0.31174396       0.42932099
Hf       2.05775429       5.62520316       3.91821213       1.02684520      -0.39067886      -0.26653448
Hf       1.55363596       7.62927599       0.67377239       2.05974450       1.15969656       1.04392785
Hf       0.06852804       5.37378716       9.97368425      -0.62235604      -0.33563765       0.47898345
Hf      10.66378461       5.87623794       6.88770876      -0.76943571      -0.68241105      -1.58326799
Hf       7.47738487       0.11146410       8.58343844       2.32485926      -0.68910731      -2.61856472
Hf       9.04248321       8.38987751       4.72258010      -1.64806640       0.12881700       0.20201573
Hf       9.64721962       2.43743665       0.01806162      -1.16824985      -0.34020951      -0.43293006
Hf       9.53278940       0.78303545       5.30680815      -0.77278716       0.57398333      -0.43741398
Hf       1.11058416       9.31454174       9.27856712       1.97469362       1.63121938      -0.47890089
Hf       5.86096328       6.11293254       4.06564485      -1.40154569       2.40536933       3.92753827
Hf       4.59176548      10.49373547       5.65333040       0.09551969       0.70478344       0.98599211
Hf       5.62567389       2.49085398      10.03908179       0.22611120       0.20702993      -0.55125330
Hf       6.00337580       2.55997571       6.30895453      -1.03838493       0.85592277      -1.30041217
O        1.82783177       2.08562129       7.82985490      -1.05672682       2.18049376       1.67585207
O        2.13248759       1.22933060       3.67888753      -0.16793795       0.70491552       0.21987622
O        4.69280119       4.44727889       9.71876821      -1.18749271      -1.56328591      -1.14307691
O       11.06460411      10.21710259       7.76670028       1.73908233      -0.56710559       1.64093206
O        4.46928340       8.69320267       6.33153852       0.63271529       0.53330312       0.26274674
O        8.37159841       6.30497442       1.12101445      -2.33247380      -0.45756889       0.72759771
O        9.19895246      10.99309496       9.79566767      -0.90303337       0.61307362       0.06446634
O        2.28411857       8.88179993       4.96424792       0.56676965      -0.16234117      -1.07681642
O        5.35961169       7.54234700       2.62787896      -0.01133490      -0.07036005       0.03067441
O        6.44477959       4.75418940       2.99974971       1.21476114      -1.94155298      -1.18084703
O        6.14223639       9.62604160       1.29144268      -0.54261046       1.92620406      -0.16609964
O        0.09859852       6.26560894       0.76550943       1.27530097       0.70903185       0.20338587
O        5.73643434       5.71072850       0.47189235       1.26069535       2.09952206      -0.46205819
O        3.57328191       0.49241326       1.05218262       0.20797673      -0.18383438       0.37044861
O        8.76788387       4.13641059       2.53934740       0.20855195      -0.42365756       0.00473068
O        4.53538426       1.97304278       4.86018989      -0.91382686      -0.96044989      -0.72635195
O        6.58077447       6.62704264       8.51663904      -1.06078545       0.37422118       1.25156935
O        5.84312082       0.31635757       9.98443887       0.42255818       1.07192163      -0.20003851
O        3.91195289       6.55169455       4.67276757      -1.50152481      -0.21024443       0.25058233
O        0.34039941       1.26054004       6.11703661      -0.11115922      -1.72107263      -0.07886272
O        1.76310945       7.52141590       2.73374516       0.81947582      -1.41299920      -0.48957236
O       10.12164224       2.62055475       9.24097860       0.29631092      -0.65055269       1.54686331
O        2.70972199       2.78713305       1.78354782       0.07310560      -0.18921543      -0.53988645
O        7.46132037       2.86896253      10.86983381       1.06658005      -0.15459288       0.41258136
O        0.26522837       1.96840423       1.19345029      -0.29104077       0.36981532      -1.38678127
O        4.34207402      10.40131032       3.62996414      -0.16294076       0.49874773       0.09514672
O        7.83079925       2.35257852       5.29982005      -0.45359553      -1.70682710       0.17285527
O        5.19319477       8.24812067      10.81005350       0.65463054      -1.76166372      -2.30263243
O        9.68954322       4.47213856       5.93179844       0.29454321       1.64792402      -0.07624710
O        6.20286352       1.15236561       2.60609326      -2.93248397       1.46441261       0.07389765
O        9.71493660       6.05437993       8.82850146       0.60411284       0.24426097      -1.24111073
O        2.80704749       0.10394762       6.22670531       0.70866010      -0.43739351       0.04694821
O        1.07893843       0.44173812       9.80349982       0.20157061      -0.18334084       1.49829499
O        0.89778145       4.93490741       8.09123156       0.66052304      -0.12212598       0.39936117
O        7.32544378       7.30708082       4.67244367      -0.14764376      -0.10701924      -0.94887539
O        6.02122881       0.45994825       6.53460816      -0.62225603      -1.19587514       0.18224933
O       10.40711682       9.91541255       5.19191942       0.91297614       0.23907153      -0.08016256
O        3.21237293       9.02580102       1.21632241      -0.48381596      -0.47437512       1.01137020
O        0.46725035       4.71631342       2.99125578       0.52524694      -0.31836422      -0.65944900
O       10.12158081       2.39940561       4.01256430       0.69785925      -0.83012608      -0.19982103
O        3.52879137       6.15714950       8.09141417      -1.23368997      -0.18410306      -1.44874348
O        9.24422585       7.44540925       6.53882930       1.53225466      -0.25277979       0.57491315
O        7.71476168       9.39042254       7.93346930      -1.06720047       1.61982244       0.28275821
O        1.26438253       6.40465359       5.71151480      -0.26588210      -0.58539346       0.08561029
O        8.36547480       8.33660447      10.36410257       0.49417884       0.17506303       0.12533474
O        8.96973059       0.72107621       7.21091259      -0.00570827       0.39745785       0.32069687
O        1.78229235       8.48074374       7.46602901      -1.30998849       1.80832707       0.90409532
O        3.22518275       6.23224834      10.98912973      -2.38832767       2.50863958      -0.34748799
O        6.60042467       2.30723438       8.15859633      -0.54622520      -0.07161521       2.81840656
O        9.84886340       4.39188889       0.12465068       0.51133881      -1.54309549       0.15017224
O        1.90310155       3.73547313       4.80607169       0.50707933      -0.11672347      -0.37717705
O        1.74423477       3.81942445      10.34193988       0.28026465       0.92153544       0.97173573
O        3.50336600       2.11455149      10.03731893       2.40837690       0.89104951      -0.99785734
O        8.94425656       0.55018146       1.25594624      -0.19303445      -0.50738804      -1.15391958
O        5.26756575       3.36326782       0.92312985      -0.26563131      -1.51587732      -0.86413389
O        8.46418595       8.97742667       1.77569679       0.15904867      -0.17952435       0.38897745
O        0.45058083       9.36461041       0.29795763      -1.01167490      -0.83694600      -0.32476036
O        3.42958083       5.11650835       2.42107902      -1.14520214       0.91342946       1.35590609
O        0.82984955       7.40629458       9.82086778       0.41553082      -0.60093722      -0.34687110
O        6.33408123       4.54109468       5.64466341       1.13429205      -0.58282930      -1.32690588
O       10.00836685       7.09304630       3.72467086       0.05598775      -1.12616590      -1.10895725
O        8.27673397      10.54430775       4.13963173      -0.43130102      -0.09363917      -0.39270809
O        3.03520350       9.61912503       9.89145213      -1.41201798      -0.01770680      -1.25344093
O        3.96278331       3.10760925       7.12426551      -0.02441179       0.24947580      -0.26755679
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.24301254 stress="0.07760663397891471 0.000701220755199276 0.0010209038808613228 0.000701220755199276 0.056378150915033 -0.0014359261582853825 0.0010209038808613228 -0.0014359261582853825 0.05788846790417478" free_energy=-2746.24301254 pbc="T T T" config_type=quench 
Hf      11.05004488       1.04469090       8.24543201       0.05611988       0.66640143      -0.10883348
Hf       3.45429421       8.45268769       3.11707419       0.86018490       0.00245431       0.61084131
Hf       7.43794609      10.96976544       2.36906656      -0.20767075      -0.70259162      -0.68730282
Hf       6.56830354       7.90758597       0.93511128       3.29704410      -1.16448877       2.17042241
Hf       3.57703554       4.43203144       0.73889679       1.19636737       0.31262193       2.31985971
Hf       2.80881001       4.06210492       8.43020800      -0.50533940       0.83854277       0.78457512
Hf       2.23190784       1.44766446       0.13217039       0.00949391       0.76343298       0.37477499
Hf       3.13696086       7.41175686       6.45586032       0.00299257      -0.53240997       0.64406105
Hf       9.29248624       9.83365516       0.07021281       0.78412413      -1.41872468       1.04853167
Hf       0.73200133       2.41920809       3.12866897       2.22930388       1.01474760       0.05792992
Hf       4.60343590      10.13094723      10.88269017       0.73709174       1.48152156       0.09634474
Hf       2.36849319       2.00835084       5.99113645       0.02481608      -0.27200040      -1.09614357
Hf       9.96586509       5.71337584       2.13112916       0.58518541       0.63402482      -1.47767263
Hf       8.03458421       7.66540999       8.55934440      -0.08720545      -2.08964403      -1.14869935
Hf       4.20060741       1.27677760       2.99365620      -1.20320714      -1.04135476      -0.92904054
Hf       7.23674405       4.58611071       1.19254981      -1.74510286       0.66263233      -0.88811432
Hf       8.25108301       3.76269434       4.47392474       0.14195925       2.98191417       0.64253420
Hf       4.81852251       6.53573201       9.69056765       2.05871004      -1.35158550      -1.84409676
Hf       1.12702665       9.94077661       6.06049766       0.54506360       0.59603625       0.05658890
Hf       1.87290555       5.43868786       3.97965877       2.01165365      -0.22684128      -0.87415514
Hf       1.68202383       7.73377442       0.69775413      -0.52502267      -0.87828159      -0.46268290
Hf       0.22348835       5.37021669      10.07399142      -1.73944361       0.55526905      -0.32355688
Hf      10.64956638       5.93599537       6.85025353      -0.73749152      -0.15484127      -0.02906112
Hf       7.53563758       0.11477122       8.26473344      -1.27626288       1.49413815       1.08262498
Hf       9.04771879       8.37333950       4.64488424       0.13310945      -0.65346579      -0.32011004
Hf       9.54757267       2.33356800       0.04707678      -0.14794706       1.12356823       0.49608980
Hf       9.49072416       0.68759831       5.27622162       0.42318406      -1.50993875       0.43519695
Hf       1.29072181       9.34192934       9.33956047      -1.29966097      -0.39641185      -1.02833206
Hf       5.78282679       6.24181569       4.25045527       0.00779182      -0.60371989      -1.58030167
Hf       4.58432875      10.64131103       5.68605277      -0.21586766      -1.56904937       1.38018690
Hf       5.69341852       2.61064351       9.98425737       1.86997463      -0.20605172      -0.36760554
Hf       5.96274241       2.56751552       6.30911704      -0.05279093       0.65251224       2.11938234
O        1.49832982       2.51823814       7.72800236      -0.28517990      -0.86700222       1.17672097
O        2.11102389       1.06358147       4.04836753      -0.77677672       1.11653543      -1.04457862
O        4.61344633       4.38484625       9.61361976      -1.20844279       0.29534713      -0.56653270
O        0.17181377      10.06508985       7.90837160      -0.86881190       2.04237375      -0.33720884
O        4.57030489       8.74363378       6.46176168       0.10377051       0.74736984      -0.94456262
O        8.18321563       6.49408485       1.47391067      -0.08776679      -1.86788758      -0.49964715
O        9.03562551      10.87918145       9.55967972       0.48772300       0.40256627       0.38787611
O        2.32149360       9.01899519       4.75797880       0.60533099      -0.56639435       0.50687870
O        5.20004714       7.47629080       2.52091891      -0.01935476      -0.00964598       1.31875333
O        6.49462056       4.92594486       3.01389875       0.24458462      -0.74390704       1.31562129
O        6.02804509       9.81844048       1.34395820      -1.04974135       1.64259958      -0.16686656
O        0.15965962       6.47736834       0.71793848      -0.72069707      -1.25616902       1.28475687
O        5.99966993       5.94419351       0.18317719       0.26560542       1.20372936      -0.15883169
O        3.53684722       0.29281390       1.08918100       0.11095345       0.64191223      -0.81233682
O        8.79690704       3.98404241       2.45966776      -0.00284412      -0.08362844       0.94500744
O        4.45579736       1.57985862       4.99822453       0.32197770       1.22395144       0.03513698
O        6.45784277       6.49611939       8.45198715       1.01762544       1.79072214       0.84533336
O        6.19228440       0.43657919       9.92774353      -1.47162798      -0.14882513      -0.03394276
O        3.81156719       6.44504006       4.74219953       0.05911045       1.14283602       0.36205850
O        0.40242318       0.92895357       6.10773761      -0.04279263      -0.45412808       0.69780284
O        1.84827492       7.24818888       2.71593091       0.49596583      -0.05155338      -0.67681050
O       10.18086229       2.39264732       9.38570234       0.41479958      -0.68688442      -0.45367149
O        2.83350441       2.57707976       1.91518894      -0.23013375      -0.02783799      -1.23372992
O        7.63228098       3.07086844      10.91728013       0.73279368      -0.40132908       0.25592503
O        0.20931988       1.99607851       1.24721583       1.06182810      -0.53823021      -0.31040492
O        4.44460489      10.38248574       3.63108843      -0.18258908       0.11478495       0.70198363
O        7.76990165       2.08638559       5.22341398      -0.12861847      -0.52051807       0.09423558
O        5.56778683       8.45742210      10.43976144      -1.99957750      -1.19148932      -1.16053126
O        9.65204334       4.75480930       5.58514946      -0.69613575      -0.52764648      -0.18136262
O        6.15114096       1.39609718       2.59918868      -0.38333839      -0.69785170       0.21827327
O        9.69071183       6.08732090       8.68244472       0.25957026       0.92389578       0.02991203
O        2.92327300       0.01904318       6.63382114      -0.61869536       0.21343075      -0.84554966
O        1.03566604       0.36874724       9.96980599       0.35823471       0.50312818      -0.27366994
O        0.78508254       4.93148367       8.20053139       1.33173915       0.31994594      -0.76694172
O        7.22331155       7.49629287       4.43194524       0.65566952       0.37668903       0.69238730
O        6.04234474       0.53027302       6.68696656       0.14452214      -0.92557705       0.06887936
O       10.50212666       9.89896117       5.02745396      -0.30889766      -0.21725490       0.35292118
O        3.09037857       9.04975633       1.31101557       0.20182691      -0.43934466      -0.62757474
O        0.37448421       4.58024856       2.98727789      -0.05523116      -0.80458574      -0.54115178
O       10.16294851       1.90080921       3.94579644      -0.47726863       0.99998329      -0.15608193
O        3.62769668       6.07367391       7.90906514      -0.78881248       0.06846144       0.51635901
O        9.36520554       7.73670600       6.53383509       0.45807716      -1.16795978      -0.57828848
O        7.40796158       9.40020237       7.85276745       0.17467481      -0.81528372      -0.25367868
O        1.29352488       6.27693571       5.72013313      -0.52527652       0.38190653       0.55930475
O        8.14355659       8.30706970      10.42416922       0.53482470       0.06921403      -0.68676837
O        9.14163011       0.90223485       7.25539758       0.27333485      -0.34846570      -0.65959237
O        1.78583117       8.43199185       7.43270895      -0.22858313       0.80390724      -0.92217129
O        3.37365323       6.36620913      11.05198956      -1.97521460       0.65651704       1.45259001
O        6.79502303       2.66248848       8.19022584      -2.16190246      -0.93098564      -0.56350054
O       10.13080806       4.23941041       0.18745831      -0.03126786       1.26674746       0.02318025
O        1.80723389       3.59887556       4.82475443       0.08453500      -0.96135744      -0.10715252
O        1.94998773       4.12474072      10.51894902      -0.03133955      -0.28797918      -0.16182731
O        3.72687390       2.00600563      10.03738313      -0.98285566      -0.07905923       0.36804035
O        8.82507705       0.59427036       1.07421457      -0.54792833      -0.98234406       0.43447205
O        5.45017479       3.54251022       0.67915825      -1.62421252      -0.21715175       1.17528580
O        8.28584425       9.09313047       1.68935349       0.17056889       1.28276737       0.49880595
O        0.10253976       9.14733875       0.12880940       0.37552619       0.98260384       0.08401925
O        3.51121392       4.98562020       2.72514993      -1.15704163      -0.34242106      -2.07138043
O        1.05029647       7.42363855       9.74606339       1.04665272      -1.29894694       0.81838015
O        6.58641958       4.40428884       5.73646155       0.36004978      -0.15048471      -2.41322909
O       10.07344772       7.10903461       3.47154266      -0.80216516       0.93096319       1.50898689
O        8.26808098      10.53542195       4.17879683      -0.68856852      -0.30977791      -0.32285325
O        3.15181799       9.60765099       9.59179585       1.89446547       0.42282563       1.43482099
O        3.79669273       3.19342094       7.00257938       1.68219155      -0.65622349      -0.78651481
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2744.83066227 stress="0.08582975806458604 0.006447925806607802 0.008020099958507646 0.006447925806607802 0.06471784088836956 0.0037629546965862208 0.008020099958507646 0.0037629546965862208 0.07843860432643758" free_energy=-2744.83066227 pbc="T T T" config_type=quench 
Hf      10.93104563       1.19310774       8.17290698      -1.26275805       1.41430536       0.05079079
Hf       3.61272236       8.20089993       3.39756233       2.00070152       2.07510752      -1.31455390
Hf       7.18260152      10.87543504       2.40827231       1.28185364       1.34327784       1.03752550
Hf       7.06653285       7.81219027       0.87421846       0.25653558      -0.34363967      -0.22377971
Hf       3.57968643       4.35093238       1.17181265      -0.57544911       1.14365154       0.30954601
Hf       2.78658490       3.82811998       8.53321194       1.25899041      -0.27423898       0.07053040
Hf       2.02965126       1.79212750      11.06597510       0.97149951      -0.45022156       0.36361056
Hf       2.84839120       7.37518722       6.69759800       0.39474965       1.43134730      -0.18136586
Hf       9.45531136      10.09122254       0.33016028      -1.82020723       0.03764618       0.25820167
Hf       0.80893222       2.55027796       3.07904870      -0.60887793       0.14347118       0.26494799
Hf       4.54125318      10.04030249      10.96959938      -0.29104844      -0.72587177      -0.29280579
Hf       2.32726189       1.91481374       5.92388032       0.66894826      -0.00623973       0.00882010
Hf      10.19996289       5.71050569       2.05619048      -0.11272473      -0.18267385       0.18192955
Hf       8.35960743       8.02547581       8.22456667      -0.51001341      -0.62694207       0.96551516
Hf       3.93968982       0.93680294       2.92912126      -1.27843290      -0.71554962       0.09949884
Hf       7.19244022       4.60406214       1.19792812      -0.19447080      -0.19450510       0.28503531
Hf       8.30071538       3.66139505       4.46361275       1.18864334       1.88249712      -1.43323550
Hf       5.22798012       6.42099811       9.14234942       0.38655814      -0.13595700       2.31420066
Hf       0.92767366       9.93201432       6.04487856      -0.54299946       1.77169277       1.02986129
Hf       2.21361130       5.48899123       4.02918073      -0.68356916      -2.57465582       0.80915660
Hf       2.11183518       7.64199295       0.52430280      -0.05696943      -1.26486136      -0.42158489
Hf       0.11699003       5.67532014      10.00385803      -0.40107115       0.37533536      -3.22980269
Hf      10.53680671       5.93869080       6.87626603      -0.47348482      -1.67473271      -0.85708408
Hf       7.39554085       0.42392820       8.43443547       0.95236433      -0.99325579      -1.14391146
Hf       9.03332506       8.32936212       4.48152741      -1.16993538      -1.29396300      -0.78377955
Hf       9.59046841       2.65508807      11.03610788      -0.58218714      -1.48662218      -1.02666713
Hf       9.35650101       0.63819120       5.17957189      -0.21613072       0.73232017       0.24168874
Hf       0.94742282       9.59532278       9.46546295       1.54337621      -0.89373030      -2.54435273
Hf       5.83850003       5.88146952       4.28991571       0.67268762       0.95672462       0.22190840
Hf       4.35766557      10.41694875       5.96025602       2.24753662       0.88351990      -0.20600689
Hf       5.67985640       2.52985713       9.92403655      -0.67579220       2.24422848      -0.03896951
Hf       5.79785742       2.39444528       6.17887200      -0.59359310       0.31954929       1.01026556
O        1.49314456       2.29009357       7.96795975       1.14123515       0.66024688      -1.46490977
O        1.97254062       1.04989583       3.80245580      -0.18348859       0.03751453       0.75770196
O        4.82582607       4.38227788       9.34156191       0.20410261      -0.23145527      -0.24508521
O       10.92235355      10.26283760       7.91984253       0.25592726       0.18616730      -0.04022422
O        4.37686958       8.76430074       6.84013125      -0.40359674      -1.65430466       0.10655360
O        8.25334514       6.35486327       1.74898973      -0.92161243       0.21678333      -1.31112506
O        9.00233644       0.36967304      10.01353201      -0.13695517      -0.48708340      -0.38194589
O        2.31590126       8.95416702       5.10490102       1.64218214      -0.93061731      -2.63225191
O        5.60311733       7.21544963       2.80868905      -1.63983445       0.85542330      -0.99542226
O        6.68671842       4.41666614       3.23254017       0.94585212       0.46120604      -0.77071009
O        6.07294260       9.63383755       1.31193260      -0.61246723      -0.32481926      -1.54605814
O        0.29605804       6.63220113       0.70675212       0.61398904      -0.66265313       0.92653084
O        6.57277149       6.05310847      10.97032114      -0.34665409       0.24494418       0.60929394
O        3.48732415       0.55387511       0.89482389      -0.19847606      -0.58741200      -0.74709991
O        9.07895833       4.01077645       2.46447104      -0.90308254      -0.17828019      -0.20950309
O        4.34453908       1.46288747       4.99631373      -0.40477274       0.01032531      -0.23018457
O        6.78391619       6.94432257       8.15379094      -0.06114193      -0.22748052      -0.26435035
O        5.93583042       0.49041570       9.98622083      -0.31032108      -0.71506155       0.27288033
O        3.92526221       6.73635435       4.84564198      -1.22633646      -0.29748677       0.55111325
O        0.44803979       0.88615890       5.96637230      -0.68799344      -0.08515036       1.26525761
O        2.21541836       6.90089500       2.63138046       0.26637510       1.35395240      -0.01411154
O       10.06005954       2.79762543       9.12912285       0.25367025      -1.27157529       1.74281472
O        2.57862946       2.62740912       1.92760445       0.86063779       0.64013320      -0.82498728
O        7.55504663       3.15776766      10.86774939       0.82745055      -0.03792991       0.85431801
O        0.14764076       1.98455104       1.11138945       0.49199078       0.61586456      -0.35796518
O        4.53326874      10.15741681       3.72386546      -1.53043606      -0.65498419       1.09083984
O        7.62005574       1.92992312       4.95466213      -0.93174762      -0.09486561       1.17497794
O        5.15653561       8.25864137      10.15782523       0.15005058       0.40367334       0.92187517
O        9.19638077       4.91764464       5.78160498       1.12992460      -0.68260457      -0.09335724
O        5.75468222       1.17093028       2.53423744       1.63730098       0.07155906      -0.35783587
O        9.67287936       6.25798850       8.69863385       1.45571306       0.20747357       0.66561110
O        2.80332063       0.03292952       6.79660017      -1.40521013       0.10183899      -1.09547534
O        0.78129370       0.61161210       9.88744459       0.94218415      -0.25890484       0.70119329
O        0.82427686       4.79867539       8.10239638       0.49672439       1.49505035       1.80902339
O        7.35778028       7.25215722       4.76452805       0.36548944      -0.26624448      -0.38847278
O        5.89054004       0.34479238       6.97171894      -1.18401362      -0.11045022      -1.29821744
O       10.33391024       9.95011937       4.83931410       0.84653746      -0.76250065       1.01595576
O        3.18924623       9.03057032       1.48815478       0.75742748      -0.75899385       0.18158512
O        0.68048403       4.64279927       2.86251347       0.55721040       0.04614800      -0.00518459
O       10.10585797       2.28250322       4.20229662      -0.24279213      -0.36981156       0.05111582
O        3.63799634       6.03217426       7.91504614      -0.66430447       0.43818343       0.17931055
O        9.58069679       7.71433749       6.55512284       0.16244831       0.33413850      -1.23096644
O        7.72344144       9.73141408       7.65119309       0.18421312       0.00095875       0.94198702
O        1.24445809       6.22111641       5.85840292       0.96355586       0.31057034      -1.12296548
O        8.26101168       8.53551194      10.36491496       0.61363852       0.70366461       0.81705751
O        9.05265370       0.92995912       7.16746970       0.04805535       0.27697398      -0.82545448
O        1.55476602       8.67534132       7.44568705       0.19218668      -1.07140362       0.72202999
O        3.45826200       6.17902406       0.21771495      -1.29550972       0.72511377       0.23916782
O        6.70603840       2.41939236       8.10493364      -0.93662592      -0.39315114       0.91287612
O       10.11532269       4.56640631       0.07559845      -0.80047540      -0.28138980       0.87568284
O        1.91971609       3.50184728       4.69502700      -0.19515778      -0.07066204       0.32370724
O        2.14686566       3.84472342      10.71607987      -1.00548112       0.12331646      -0.85531005
O        3.66478914       2.16924405       9.69909413      -0.58710470      -0.35982770       0.49465477
O        8.67831388       0.76070971       1.51114297      -0.36904882      -1.73129327      -0.63634591
O        5.28552884       3.67026819       0.79668132       0.96871981      -0.41470951      -0.33134012
O        8.58034037       9.12017541       1.98203377      -0.67860524       0.05755355      -1.48579515
O        0.11558839       9.24655074       0.06775852      -1.31512611       1.55711274       1.68829714
O        3.96307343       4.79940492       3.10967244      -1.34815408       0.44647984      -0.06308414
O        0.94863097       7.50590865       9.70557873       1.46474738      -0.70002142       0.11752416
O        6.18305138       4.29007844       5.69648516       0.64060783      -0.46832266      -0.68067042
O       10.19763978       7.05839780       3.43138767      -0.68910307       1.50294557       1.86952272
O        8.00948306      10.45108643       4.17226913       0.08915253      -0.25668658       0.65624240
O        2.82273057       9.58037679       9.92780873       0.83244389       0.19893057       1.41883504
O        3.82754217       3.02679532       6.90745303      -0.56084530       0.19687671       0.72573946
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.28139117 stress="0.08532098053692934 0.0016739444485595132 -0.001742387065045357 0.0016739444485595132 0.06735588362044335 0.0012546133016198362 -0.001742387065045357 0.0012546133016198362 0.06769441259593745" free_energy=-2746.28139117 pbc="T T T" config_type=quench 
Hf      10.93628654       1.33943827       8.05278044       0.55119181      -0.70671964       0.88324768
Hf       3.81650820       8.28044206       3.28404269      -1.31662445       1.91172867      -0.55651523
Hf       7.21974696      10.96840401       2.54671004      -0.50281621      -0.21739106      -0.50667571
Hf       6.84674059       7.72604390       1.06533888      -0.16973037       2.64861079      -0.70313190
Hf       3.49379087       4.37860467       0.65838066      -0.99846261       0.61040467       0.89736833
Hf       2.80535095       3.98367853       8.40418361      -0.22986277       0.60640298       1.60904948
Hf       1.93330354       1.35853510      11.10196759       3.43000404      -0.19289505      -1.15214485
Hf       2.96494982       7.38516355       6.47925859      -0.17735034       0.31419918      -0.32576347
Hf       9.31848753      10.00882314       0.35612792      -1.39089026      -1.15022580       0.83958492
Hf       0.93623790       2.53050925       2.91739297      -1.02926158       0.97675849       1.36467300
Hf       4.49257316      10.13978149      11.08696706       1.70379331      -2.91104686       0.26958206
Hf       2.37546463       2.05859135       5.81822049       0.76133615       0.42596049      -1.21610332
Hf       9.99969642       5.49513429       1.99418459       0.89700616       0.82599065       0.74598963
Hf       8.29680036       7.81591102       8.37909601       1.13842931      -1.65905164       0.96153724
Hf       4.03362424       1.23845510       2.90366335       0.65780570      -0.66949411       0.14924842
Hf       7.11087633       4.50554226       1.20995265      -0.76443137      -0.59361166       0.31641146
Hf       8.39116330       3.75959860       4.61584353       0.04178102       0.35936974      -2.30511673
Hf       4.95760425       6.50927798       9.49611269       2.20198305       0.73160826       0.96743995
Hf       1.09316900      10.18677253       6.09443462       0.54123680      -2.12336594      -1.21174390
Hf       2.15655308       5.51747158       3.73954687      -0.64424159       0.07344716       0.03578294
Hf       1.84310809       7.71636692       0.68076571       0.51814099       0.00584965      -0.69805518
Hf       0.15024855       5.51622489      10.02592686       0.77392643       0.72138531      -0.12814174
Hf      10.81583179       5.85643580       6.74350806      -0.69773787       1.34195474      -0.17293264
Hf       7.51193163       0.28558055       8.45612821      -1.39134398      -0.00824741      -0.59308317
Hf       9.04562649       8.34205853       4.56810730       0.56027987      -1.65236760      -0.01787193
Hf       9.50541257       2.36806545      11.02015378      -1.18933055       0.56521759       0.49147013
Hf       9.37466782       0.70893505       5.21309466      -0.21840748      -0.22288612      -0.38398780
Hf       0.97003558       9.47817636       9.27822224       1.87787112      -1.83285656       0.64876393
Hf       5.91199186       6.12003338       4.46419400       2.40424698       0.52884446      -0.58768757
Hf       4.57471497      10.33573307       5.94596347      -0.07681626      -0.03158070      -1.38928989
Hf       5.53140280       2.34704616      10.17374745       0.37800087       1.53431000      -0.72179081
Hf       5.77464764       2.60976436       6.31235551       0.92016971      -0.82048060       0.15289122
O        1.70337624       2.35545289       7.66334335      -0.74844709       1.28687897       1.20694693
O        2.02402793       1.02366017       3.81723318       0.19079102       1.19984687       0.14940639
O        4.56411796       4.41034892       9.71230859      -0.95025846       0.43626492      -0.65796842
O       10.96534570      10.26580105       7.74093758       0.86459079       0.65989706       0.63921525
O        4.64797198       8.48283748       6.47672411      -0.05573767       0.51319526       0.27515588
O        8.12478177       6.22729089       1.53772973       1.71580233       0.49195768      -0.97071002
O        9.06894546       0.39399623      10.04853029      -0.42172279       0.50166064      -1.18561656
O        2.50721938       9.01088980       5.01105113      -0.26059612      -0.17740201      -0.11917424
O        5.60386230       7.52891861       2.82580943       0.33673249      -1.22474975      -0.27925153
O        6.98118999       5.03582416       3.18389691      -2.01900719      -0.89710400       2.38635340
O        6.10547315       9.79561702       1.44075000      -0.58393365      -0.11620393      -1.14083832
O        0.28480248       6.42025869       0.80094234      -1.57751186      -0.29007677       0.00942441
O        6.19506791       6.04644570       0.00629711       0.25808650      -1.32168451       1.09938964
O        3.49289117       0.34944349       1.09974324      -1.21170608       1.23732102       0.13431295
O        8.80678540       3.69425904       2.43338256       0.93086634       1.50017445      -0.13539667
O        4.43770831       1.70993304       4.93205748      -0.22852627      -0.02479329      -0.26414006
O        6.68049917       6.86192873       8.42705850      -0.97847371      -0.62721532       0.52963679
O        5.79079357       0.40166066      10.10126384       0.29391693      -0.51974508       0.12651853
O        3.89228481       6.57545425       4.65578637      -0.12318113       0.00527237       0.80443365
O        0.30204637       1.21855843       6.03889223       0.26542447      -1.37310078       0.53462742
O        2.03011911       7.19154785       2.65523535       0.03547520       0.50346636       0.56902644
O       10.10309401       2.76753173       9.16688343       0.57114324      -1.04461032       0.35549653
O        2.72345205       2.65549438       1.81240804       0.07605903      -0.54466243      -0.37948739
O        7.56549225       2.97728702      11.06631865       0.39385760      -0.66474144      -1.04268052
O        0.32296814       1.85135733       0.95061098      -1.47955079       0.31644302       0.52967784
O        4.62096881      10.13186370       3.84212373      -0.09312106       1.16093541       0.71734708
O        7.59139734       2.07400863       5.19986420       0.21544488       0.05989289       0.24942764
O        5.36622247       8.32842365      10.53148205      -0.57442487      -0.38143457      -0.14210286
O        9.80354980       4.55782141       5.73267215      -0.79378410      -0.52339619       0.04535233
O        5.96259868       1.40757889       2.43740688      -1.28130795      -0.74852912       0.91447022
O        9.97119064       6.30576083       8.70218910      -0.48513270      -0.23575496      -0.30393157
O        2.82527539       0.15035296       6.49110784       0.02653442      -0.12866757      -0.09797530
O        1.11123028       0.41779292       9.54715348      -0.96231249       2.08119362       0.09960577
O        1.12463412       5.11617024       8.02340639       0.15295430      -0.65956709       0.52482624
O        7.31086277       7.45209446       4.92732751      -0.38637562      -0.56907688      -0.40854986
O        6.05786499       0.16387799       6.86572979      -0.89369197       0.55041351      -0.57861087
O       10.44005690      10.03093829       5.03272053       0.36728664      -0.47415849       0.01400040
O        3.35688307       8.85265170       1.42619110       0.79991795       0.45785327       0.62823658
O        0.81352812       4.52034130       2.52092790      -1.73835821       0.01265024      -0.39075194
O       10.08722988       2.21106271       4.12832441      -0.06789833      -0.23345848      -0.49424003
O        3.73773415       6.12241147       7.92957339      -0.89817515      -0.08126650      -0.34925140
O        9.55986222       7.50634806       6.49507807      -0.47731325       0.89489548      -0.41996831
O        7.60737044       9.53141297       8.00899233       0.41149581       0.87717198       0.13511483
O        1.25501844       6.38252655       5.56068488       1.14890747      -0.15119216       0.33368357
O        8.45680698       8.47975307      10.54368674      -0.58042520      -0.33243026      -1.81884837
O        8.95965596       0.84054485       7.22962354       1.08428498       0.73768469      -0.33591924
O        1.80994642       8.63631473       7.43613736      -0.99767727       1.38731731       0.65942141
O        3.05864498       6.28281496       0.12173922       1.45380160      -0.04311537      -0.42019612
O        6.39668914       2.24065058       8.23420355      -0.23353585       0.66254696       0.78102379
O        9.91395415       4.44755179       0.10838291       0.17659973      -0.34790588       0.19461592
O        1.78286239       3.67148323       4.53313845       0.68880663      -2.66132314       1.44992023
O        1.70739878       4.10469010      10.40701974       1.09538032      -0.79368747      -0.28569345
O        3.51834720       2.14261553       9.93638408      -0.69666911       0.00105702       0.84125524
O        8.58666048       0.65767900       1.41924998       1.05632845      -0.61517833      -0.38053957
O        5.26843457       3.47432350       0.81738739       0.14184176       0.21633057       0.27802845
O        8.45700336       8.92805344       1.93647026      -0.01085290       0.93249740       0.70695566
O        0.06929490       9.60782782       0.12958425       1.14582081      -0.44993550      -0.58336773
O        3.66855877       5.04856334       2.61878212       0.39111356      -0.89354104      -1.41627927
O        1.12171943       7.46224806       9.79278385      -0.48748127       0.69565799       0.49739928
O        6.55170521       4.43454093       5.76625401      -0.34981400      -0.32134930      -0.98394922
O       10.05457671       6.81928168       3.67470793      -1.23500014       0.36351873      -0.78055946
O        8.08575762      10.43926383       4.27189175       0.43862365       0.17940708       0.54971041
O        2.81298062       9.70321697      10.17173179      -0.92778027      -0.09863257      -0.87965368
O        3.90538420       3.27692197       6.80053552      -0.47800001       0.25646562       0.61263032
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2751.06009009 stress="0.09985389516551359 -0.005283118290524989 -0.00438034894460994 -0.005283118290524989 0.062203073560165634 -0.0009634680908208645 -0.00438034894460994 -0.0009634680908208645 0.060547381468818405" free_energy=-2751.06009009 pbc="T T T" config_type=quench 
Hf      10.76884653       1.30017154       8.19233014       1.69647171       0.69464485      -0.06112388
Hf       3.58030289       8.45532525       3.27161275       0.05271152      -0.41876790      -0.94030844
Hf       7.40118762      10.91832256       2.31083851      -0.85976246       0.19996470       0.13661130
Hf       6.94415451       7.85139080       0.75961152       0.36826554       1.13151792       0.38110862
Hf       3.60278391       4.29016230       1.10547032      -0.25466600      -0.35155109       0.39618092
Hf       2.82156252       3.96036334       8.52334369      -0.17703177      -0.00022999       1.45978800
Hf       2.27521044       1.50401969      10.99895633      -0.88808124       0.36641097      -0.31285986
Hf       3.00640015       7.46413254       6.61331957      -0.58390393       1.29531634       0.49078909
Hf       9.45962658      10.05128214      11.07597319       0.58318683      -2.56432045       0.91251475
Hf       0.75145359       2.63127449       3.09594527      -0.84578522      -0.01772302      -0.80767957
Hf       4.51982580      10.01636206      10.94615890      -0.79435422       0.53880041       0.55432090
Hf       2.30455172       2.06057724       5.91685589       0.29127640      -0.97773479      -0.49844709
Hf      10.16150777       5.90245572       2.04790704      -0.85916968      -0.88978362      -0.04314818
Hf       8.25986929       7.65287119       8.39133980      -0.93056761       0.12854428      -0.78335780
Hf       3.94322086       1.04710921       2.91751715       1.17738690       0.40370458       0.49776594
Hf       7.33661526       4.57291157       1.20791378       0.69790964      -0.51909346      -0.53691031
Hf       8.18189974       3.85175595       4.50693112       1.72555206       1.13539175      -0.39840290
Hf       4.92853077       6.45278890       9.64999547       0.09512041      -0.64358398      -0.31088337
Hf       1.02747290      10.06425435       6.18773592      -0.75503109      -0.42485925      -1.71153028
Hf       2.06557823       5.57112783       4.00957219      -0.23836090      -0.40698923      -0.78403755
Hf       1.96767492       7.49759855       0.50726539       0.68826484       0.46170491       0.69628724
Hf      10.97684462       4.85570173       9.96361462      -0.27382122      -0.05460519       0.25448706
Hf      10.71097392       5.77186280       6.82656990      -0.90215224       0.73816980      -0.25173719
Hf       7.34529368       0.25795236       8.35776094      -0.18863078      -0.88654528      -0.85242393
Hf       8.84922585       8.30978068       4.71910360       1.33087342      -0.41767057      -0.04129916
Hf       9.58270190       2.21168761       0.06282784       0.04497899       1.10392769      -0.30681734
Hf       9.42145892       0.67572429       5.16936809       0.13182485      -0.24661813       0.41040032
Hf       1.44232491       9.77465704       9.37084199      -1.05236226      -0.62594454       0.11039457
Hf       5.66372814       5.96576540       4.24830032       0.97045672       1.54508878      -0.98491844
Hf       4.51276972      10.57512487       5.83918114      -0.89330879      -0.16096679       0.91303106
Hf       5.72202772       2.54955242      10.00321480      -0.46945584       0.42915141       0.60904497
Hf       5.79696417       2.55490608       6.31291010      -0.14815208      -0.23778607      -0.47339843
O        1.44072778       2.41642747       7.71307247      -0.14585621      -0.07208535       0.34452431
O        2.00554245       1.21000486       3.84895900       0.31201749       0.04463218      -0.16073158
O        4.70880971       4.39598918       9.44431671       0.66733918       0.34931824      -0.02347231
O        0.05014576      10.43959316       8.00984116       0.27922346       0.06417632       0.00317290
O        4.54435914       8.79556505       6.57301929      -0.54271580      -0.24571612       0.25459449
O        8.22962187       6.38571304       1.44177676       0.58248025       0.71977778       0.17475889
O        8.93465156       0.39760569       9.77884886      -0.09689525       0.32395707      -0.37103612
O        2.31154627       9.03252833       4.98011604       0.19768154      -0.43924256      -0.03438644
O        5.28464991       7.42346616       2.75666515      -0.03367832       0.01373620       0.36233409
O        6.73152275       4.70946316       3.11704442      -0.48402758      -0.04228095       0.04940324
O        6.08939776       9.77897048       1.25410464       0.25420055       0.18062288       0.18595914
O        0.18435735       6.41652672       0.32816095       0.79397796      -0.17595246       0.00316461
O        6.23064544       5.93268648       0.20000055      -0.59035975       1.07700209      -0.94426047
O        3.78262922       0.51236891       0.98728558      -0.33359693       0.19748925       0.58476073
O        9.14261600       4.19737450       2.70619795      -0.94764855       0.66179344       0.16018407
O        4.36255871       1.78630268       4.93116622       0.04285623      -0.56365048       0.25601844
O        6.58456709       6.71573248       8.56937915       0.20255452       0.16164504       0.02184518
O        5.81338245       0.40132766       9.89418977       0.69896347       0.33566039      -0.23130496
O        3.75615187       6.81052284       4.80610701       0.14821994      -1.03195578      -0.01486198
O        0.36500072       0.92445607       5.90813548      -0.64307490       0.23462925       1.21378686
O        2.02067949       7.25484076       2.64286128       0.09718374      -0.83943790       0.20168902
O       10.18156550       2.95937146       9.36981489       0.49219493      -0.51420227       0.14114090
O        2.58199833       2.55630983       1.73428510       1.48920524       0.97734543       0.16150816
O        7.63684234       2.88561440      11.00472961      -0.77179697      -0.24871829       0.37394291
O        0.17277756       2.08126142       1.16553398      -0.20454747       0.32437909       0.50889496
O        4.33634083      10.30575811       3.86269306      -0.18363418       0.39060362      -1.02043020
O        7.64093653       2.10360738       5.07853896      -0.12618703      -0.60359607       0.75082052
O        5.43766698       8.36645647      10.42547578       0.55593691      -1.83378577      -0.11774085
O        9.65518573       4.60912367       5.71166608      -0.39816187       0.01252629       0.19842309
O        5.97549269       1.16676645       2.66876726       0.06957794      -0.74613634      -0.35718147
O        9.65470689       6.02213385       8.69954377       1.09767749       0.27146288      -0.33431651
O        2.76544610       0.10271259       6.62451715       0.69577642       0.03030698      -0.67166214
O        0.57314532       0.74924255       9.98773499       0.22544794       0.10754432       0.38389175
O        0.92656004       4.86829006       8.15469452      -0.44271030       0.91633357      -0.07347420
O        7.19256363       7.18952109       4.78252813      -0.70016846      -0.50766106      -0.37933248
O        5.99665649       0.47009440       6.71094231      -0.15265424       0.06342069       0.04563580
O       10.31020862       9.78734157       5.20932792      -0.20773380       1.20659593       0.03427332
O        3.25559234       9.03843801       1.25851405       0.05015684      -0.47457614       1.38879239
O        0.67218414       4.74400992       2.69045033       0.82190858       0.33688567       0.53330597
O       10.12687304       2.20781791       4.09592737       0.05837125      -0.89196145      -0.40185598
O        3.46600140       6.12932549       8.06087573       0.28115733       0.13078069      -0.08809824
O        9.52766634       7.51645034       6.45366983      -0.45735886      -0.63828080       1.07632420
O        7.53788150       9.49722787       7.77201472       0.75723043      -0.06284048       0.77446404
O        1.32444541       6.32100694       5.79409058       0.16067934      -0.18452322      -0.24262640
O        8.32829681       8.47192180      10.23016932       0.15443208       0.13621119       0.20310346
O        9.06370666       0.86078951       7.17820033      -0.79190717       0.44190162      -0.65547646
O        1.57853506       8.65018119       7.54776729       1.08776826      -0.64751277       0.10026982
O        3.35278311       6.05609547       0.22697263      -0.16862059       0.80405379      -0.07324088
O        6.65935093       2.40846114       8.22754323      -0.62477982      -0.00855165      -0.09850269
O        9.64073179       4.43946584       0.30961483       0.07648536      -0.82100377      -0.00862816
O        1.70486896       3.62411321       4.74850119       0.40837106       0.69978436       0.07848705
O        1.83409444       3.94815643      10.47272718      -0.46322502      -0.04383128      -0.27541824
O        3.62513198       2.31568788       9.84619896       0.23698482      -0.21213110       0.17003816
O        9.01475239       0.54107596       1.22655398      -0.85520970      -0.29305583       0.17231839
O        5.37934608       3.57588781       0.80461156      -0.38018568      -0.23039811       0.08792419
O        8.52743021       9.11000082       1.55271416      -0.43500192       0.81847181      -0.34480098
O        0.22957953       9.17904724      10.90761048      -0.13440721       0.58880865      -0.33426371
O        3.78465210       4.91751046       3.03115308      -0.53727363      -0.27390874      -0.41307741
O        2.76508744       8.29209171       9.99499822      -0.67886007       0.03615825      -0.41841032
O        6.40356639       4.39292765       5.59389464      -0.46276038      -0.20986786      -0.11372940
O       10.03213222       7.26159139       3.56242099      -0.61271782      -0.54577903      -0.51647978
O        7.99380242      10.46073830       4.16345175       0.81243082      -0.34463415      -0.19876749
O        2.90056705      10.89404525       9.93220770       0.81791001       0.08195506       0.18101003
O        3.85719168       3.00549412       7.03355678       0.24167161       0.67974269       0.01336181
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2745.5454732 stress="0.07831012578210754 0.0016439585722358334 -0.005836805024236689 0.0016439585722358334 0.054125230635745904 -0.0050255794744898585 -0.005836805024236689 -0.0050255794744898585 0.0543719917761017" free_energy=-2745.5454732 pbc="T T T" config_type=quench 
Hf      11.01751000       1.18848196       8.26811086       2.37251442      -0.07221880      -0.80003068
Hf       3.56870144       8.62899096       3.24719493      -0.18546506      -1.80864286       0.85798104
Hf       7.47595346      10.92298478       2.33632141      -1.71329694       1.64004662      -3.00565780
Hf       6.66923017       7.77558631       0.99699488       1.38656833       1.25137236       1.52351280
Hf       3.82889738       4.48967079       1.19975540       0.37214869      -0.30452358      -0.18776335
Hf       2.79498120       3.98457945       8.54980438       0.22759941      -2.01681164       0.23442780
Hf       2.01668372       1.89185432       0.03521820      -0.36568686      -0.01367874      -0.53681841
Hf       3.03977175       7.52647976       6.57023711      -0.17869337       1.16100897      -0.50188311
Hf       9.42951122       9.77510922       0.21567408      -0.73919076      -0.39838067      -0.24476550
Hf       0.56070327       2.56795559       3.24329768       0.99813082      -0.57302343       0.27481872
Hf       4.49595935      10.04123851      11.03300514       0.22873839       1.41009715       0.44711351
Hf       2.49480010       1.91451250       5.79249855      -0.77917645       1.11243845       0.45642866
Hf       9.99690069       5.63223758       2.04239988      -0.08956891       0.47622480      -0.55154487
Hf       8.31957173       7.87027714       8.30593763      -1.57934848      -0.67062439       1.97824950
Hf       4.12769862       1.19189270       2.73713081       1.04556345       0.72294248       0.81182252
Hf       7.13989094       4.52880446       0.91079898       1.55142702      -1.00851558       2.29032240
Hf       8.30012924       3.67846956       4.40053688      -2.08007680      -0.88103005       0.23631760
Hf       4.84974594       6.55598578       9.63016000       1.05952113      -1.55922286      -0.97354561
Hf       0.92206465      10.00485492       6.08394680      -0.38003775      -0.68157332      -0.97204576
Hf       2.14380169       5.48043865       4.00960118      -0.06539965       0.04865015       1.60326510
Hf       1.84237434       7.46819462       0.71684951       0.80433569       0.83096830       0.89763639
Hf       0.21397087       5.60500703       9.85521038      -0.91947184      -0.94167518       1.61775273
Hf      10.62454865       5.90003875       6.68111719       0.13973591       0.34126235       0.65015293
Hf       7.51931894       0.19540887       8.43464596       0.13632486      -0.17661967      -0.08426966
Hf       8.77725873       8.15393544       4.65760453       2.55446141       2.70251899      -1.67066245
Hf       9.63869236       2.53287523       0.21745193       0.60808648      -1.02925507       0.23509868
Hf       9.32014819       0.56937114       5.38371961       0.07079497      -0.02305120      -0.67723882
Hf       1.31464091       9.42471905       9.36342536      -1.58670356       0.22585622      -0.75995030
Hf       5.72979623       5.98111536       4.07151966      -1.12386329      -0.72025238       0.00832544
Hf       4.71417403      10.57642321       5.80338480      -2.26682981      -2.08602951      -0.23721207
Hf       5.58893464       2.40109227       9.96515044      -0.36878983       0.84295551      -1.34613942
Hf       5.80913298       2.58075542       6.27691549       0.35590498       0.00751157       0.15473344
O        1.65615306       2.34388099       7.66299647      -0.28657924       0.40192524       0.79309785
O        2.00947036       1.30576266       3.72029988       0.15152966      -0.41570684       0.10304838
O        4.66491098       4.34131727       9.34289057       0.79908073       1.41699528       0.14950721
O       11.07873549      10.24909121       7.87759491       0.87309649       0.88615290       0.93989411
O        4.68103513       8.65816763       6.66949242      -1.03959403       2.09712323      -1.12301898
O        8.17185366       6.30740083       1.30915075      -0.16542664      -0.59155109      -0.95781870
O        8.90553676      10.86943216       9.82388766      -0.66817089       1.64190776      -1.82702464
O        2.24443264       8.87898021       4.89295524       0.63371235       0.04465140      -0.76996844
O        5.35526314       7.53197092       2.66483225      -0.56398740      -0.09164948       0.02043194
O        6.68629323       4.74466392       2.87821810      -0.06583073       0.21394409       0.03541503
O        6.00379710       9.84332681       1.34451113      -0.40791880       0.38454216       0.05936355
O        0.20968931       6.37211049       0.79627690      -0.10366438       0.40529978       0.67452652
O        5.77353635       5.82274664       0.38697236       0.22143488       1.66533518      -0.99813555
O        3.44879006       0.51962214       0.94353957       0.30215262      -0.89980886      -0.86381093
O        8.81713493       3.80274470       2.33373162       1.44184273       0.30319761       0.11436551
O        4.43983971       1.67627309       4.86982088      -0.00887817      -0.46486897       0.26501364
O        6.64801128       6.90136052       8.65544154      -0.84991120      -0.22787011       0.23214581
O        5.72925330       0.18795170       9.89063707       0.29296068       1.54796136      -0.25800152
O        3.76688905       6.75354293       4.82398291       0.64519826      -0.80892420      -0.29005701
O        0.35509415       1.10145544       5.99204570      -0.85947225      -1.85552596       0.56369533
O        2.08458253       7.01672853       2.74561996       0.29847849       0.44367425      -1.06271092
O       10.74640105       2.47527953       9.72466756      -1.29013486      -0.67587916      -0.21025776
O        2.98708174       2.72752136       1.80076817      -0.03208173       1.42941894      -0.74251636
O        7.71927972       2.84242620      10.83986696      -1.04624344       0.78828251      -0.05691325
O        0.32991903       2.11610175       1.29858940       0.07984620      -0.03977158       0.65591434
O        4.56284684      10.42650677       3.75767635      -0.84849895      -1.13433925      -0.03744383
O        7.62034909       1.97090028       5.23087837       1.00921332       1.28377826      -0.33657636
O        5.29950393       8.23494264      10.78658225      -0.47896609      -1.34623017      -1.86337739
O        9.34905840       4.68896869       5.81425826       0.25277914      -0.60251628      -1.43703634
O        6.10812315       1.47862120       2.36136547      -0.94917682      -1.93295110       0.46095566
O        9.90612866       6.39623529       8.54559523       0.10650789      -0.27217636       0.89503494
O        2.70744975      10.98080563       6.16890734       2.08586863       0.99210861       0.82785191
O        1.17135980       0.41304007       9.81253946       0.64129352      -0.27848102       0.19717986
O        0.97909555       4.98099175       8.16540160      -0.24442773       0.16105537      -1.01941214
O        7.14868477       7.26277555       4.58384247      -1.29512278      -0.99353957       0.40867183
O        5.99693207       0.53298022       6.68189071       0.40388041      -0.69952504       0.92986096
O       10.23848165       9.85864834       5.02436378       0.38447606       0.55900514       0.80680919
O        3.04867166       9.04123052       1.40230854       0.25502995      -0.11653462       0.31240808
O        0.46570276       4.62042010       2.99100731       0.00747728       0.08173946       0.18384927
O        9.91667479       1.90047087       4.05636318       0.38980659       1.75271089      -0.59360846
O        3.47692008       6.31448924       8.05628327       0.61682066      -0.67770200       1.21776735
O        9.44802802       7.63506627       6.41452295       0.17645568      -1.50213601       0.26693557
O        7.75845438       9.58571223       7.51433761      -0.27922000       0.15688355       0.37188527
O        1.12527069       6.35830656       5.66518043       1.00601577      -0.76692715      -0.76571437
O        8.20504443       8.44769825      10.26665632       0.73112505      -0.57387987      -0.39979507
O        9.14992533       0.86577073       7.39911665      -0.50044952       0.82911080      -0.51786511
O        1.42909957       8.46795791       7.44492075       1.30065080       0.25119175      -0.42950655
O        3.32755067       6.17252524       0.21577160      -0.95535363       1.01992774      -0.24086016
O        6.76268931       2.41563029       8.16003707      -1.69432511      -0.72995486       1.47367304
O       10.20136764       4.39075427       0.13616960      -1.30272759       1.48728953       0.16092361
O        1.97148286       3.60970293       4.79385245      -0.76833576      -0.12623896      -0.17781160
O        1.82199905       4.00450489      10.56891484       0.49048887       0.33270022      -0.66324658
O        3.46820755       2.32400898       9.87212938       1.57729130      -1.05774779      -0.46524134
O        9.03869715       0.53438908       1.12833211      -0.82649375      -0.68976094       1.31139689
O        5.41184852       3.47820598       0.57692150      -0.62672858      -1.15208651       0.33963868
O        8.26962691       9.00039187       1.69813077       0.23051813       0.89292681       0.54980313
O        0.20388492       9.26989647       0.03063263       0.71631028      -0.13830729      -0.08605195
O        4.01784686       4.85035829       3.17453560      -0.85258369       0.48634550      -1.50053513
O        1.18446841       7.33848163       9.94471251       0.55767057      -0.06661493      -1.43354413
O        6.36410872       4.28397670       5.29274875       0.69153108       0.23064097       0.20912090
O        9.83427817       7.19436958       3.35514365      -0.19482716      -1.21470663       0.59644231
O        7.96858820      10.54198186       4.08131515       0.73388992      -0.86541917       2.62558943
O        3.20525098       9.26062424       9.70954107      -0.13417830       0.45937124       0.21043435
O        3.95595393       3.02373279       6.95634698      -0.25538136       0.55340924       0.43677769
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2740.7953607 stress="0.09503228333463896 0.002856139997670849 -0.0017897102122038406 0.002856139997670849 0.07912503069524257 -0.0005708553901774673 -0.0017897102122038406 -0.0005708553901774673 0.06551222395043452" free_energy=-2740.7953607 pbc="T T T" config_type=quench 
Hf      11.05725180       1.34992109       8.03186712       1.41272830      -1.42795551       2.64981404
Hf       4.01163172       8.21533532       3.20801194       1.04102051      -0.58934956       0.18341624
Hf       6.96634486      10.84863891       2.90697280       1.46581201       0.64396615       0.16679098
Hf       6.93499980       7.81606774       0.95162042       1.17042818      -2.39407534       0.27351784
Hf       3.30507576       4.49674798       0.64126217       1.51870912       0.20835791       0.04371038
Hf       2.57477675       4.17463622       8.61495811       2.54792355      -1.02885587      -2.51165998
Hf       1.43990139       2.00683369      10.92078052      -0.12502263      -0.96507149      -5.40729637
Hf       3.10259182       7.45128573       6.30226333       2.04673076      -0.69913187       2.16551722
Hf       9.52982639       9.86102999       0.77370680       0.07753672      -0.59242571       0.18637806
Hf       0.82867827       2.45563333       2.99857777      -0.53073248      -0.97566476       0.71885577
Hf       4.59669927       9.91452429       0.14206863      -0.26906951       2.41757947      -0.42479894
Hf       2.51240032       1.99324924       5.82813850       1.71449339       0.42490149       1.53201620
Hf      10.10101026       5.72355576       1.93440551      -1.39117896      -0.83840782      -0.33352629
Hf       7.82839028       7.33695359       7.44587776       1.60387410       0.95646127       0.03564661
Hf       4.32394954       1.99962110       2.39565009       1.03498942       0.03383305       0.61638149
Hf       7.11747478       4.47714332       1.34465286       0.12748112       1.56132804      -0.31517985
Hf       8.57399805       3.56392326       4.21194717      -0.40800222       1.54351503       0.79187203
Hf       4.92431463       6.42114550       9.64701858       0.54951448      -0.52490444      -1.04839564
Hf       1.20829776      10.04907577       5.89132167      -0.74122142      -1.06474913       0.14744908
Hf       2.04188328       5.22601989       3.87746822       0.82226787       2.04614872      -1.87927451
Hf       1.93201964       7.91732371       0.74329599      -2.86590651      -0.07098062       0.69046546
Hf      10.73924844       5.83308984       9.82353078      -1.15053869       0.87147050       1.25323421
Hf      10.81043215       5.94524116       6.57421145      -1.62982959       0.63860814      -0.18470613
Hf       7.50505061      10.98158148       8.56744769      -0.54202391       1.13516518       0.66147702
Hf       9.28353690       8.38228716       4.42108955      -0.03623475      -0.17380996      -0.14720911
Hf       9.28029643       2.09838346       0.24787518      -1.51764237      -0.67982193       0.94938451
Hf       9.40210551       0.78082264       5.43640429      -1.18469442      -0.62928434      -1.29615767
Hf       1.27413926       9.43604681       9.00192858      -0.17974161      -1.96368736       1.40532900
Hf       6.07378188       5.97547181       4.72333751      -0.86614475      -0.01430542      -1.60927412
Hf       4.73085977      10.50684897       5.87417597      -0.64263976      -0.42240521       0.36805387
Hf       5.41373589       2.21809924      10.31294515      -0.65883361       0.27583781      -1.30066008
Hf       5.86235993       2.66141717       6.53937734      -1.70647203       0.66380781       2.35507104
O        1.55659585       2.56193894       7.70902849      -1.10267336       0.44446702      -0.43382775
O        2.46211749       1.16602692       3.89059438      -1.42910785       1.30230852      -1.77712233
O        4.63056115       4.37952825       9.76924019      -2.40412319       1.32840142       1.36965240
O        0.11982397      10.45584428       7.72015987       0.36823317      -0.45399982      -1.26600179
O        4.50945994       8.83464118       6.84317556      -0.50438765      -0.50063382      -0.81357249
O        8.11324707       6.19244623       1.67639228       0.73509299       0.82880018       0.89035932
O        9.06721315       0.05953139      10.20980459      -0.20390137       1.05433335       0.51096619
O        2.62653030       8.92932190       4.84613182      -0.39162765       0.53180989      -0.08438830
O        5.56907785       6.96402808       2.57232102      -0.29177420       2.01951897       1.12634864
O        6.72480633       4.53314612       3.46961008       1.37959840      -0.07471721      -0.18016210
O        6.15821259       9.56016812       1.52209408      -0.77105679       1.88278740      -0.03568379
O        0.37121453       6.34749407       0.78493615       0.43931197       0.50747391      -1.50052601
O        6.20703257       6.09157258       0.13427668       0.07507523      -1.89701463      -0.81082536
O        4.57974984       0.97601136       0.74355001      -0.85379906      -1.99671931       1.95448265
O        8.99764046       3.73642381       2.19551037      -0.75766263       0.85698139      -0.57989408
O        4.46071450       1.62720853       5.35801467       0.83609006      -0.44187337       0.30172073
O        6.17719812       6.52602959       8.02444249       0.58719248       0.77581599       1.30048858
O        5.99013656       0.24822229       9.97757450       0.30387033      -1.09516958      -0.38040947
O        4.13525764       6.69281383       4.63831500      -0.13124646      -1.06894827       1.29933008
O        0.31458405       1.12917582       5.89898910       0.11615791      -0.41231054       0.52297410
O        2.26864509       7.08684571       2.63738855       0.75811825      -0.48456180       0.14720528
O       10.66004564       2.40151235       9.85806287       0.40826882      -0.92168051      -0.56605197
O        2.46728343       2.54182635       1.36621897      -0.19314250       0.75467150       2.25398523
O        7.42070297       2.93646480       0.11665925      -0.16433047      -1.25806631      -0.57548777
O        0.00453637       1.66263900       1.27187613       0.50296732       0.78051447       0.23958803
O        5.33662605       9.75726520       4.03286794      -0.56292300       0.66728421       0.20673319
O        7.66339745       2.38229857       5.50157635       1.11156756      -0.63316218      -0.36699927
O        5.35823448       8.30811190      10.66217338       0.96497992      -1.36678845      -1.67292239
O        9.75096364       4.64240207       5.43901886      -0.38934925       0.48571215       0.33434361
O        6.18591820       1.57053785       3.06599341      -1.26903011      -1.16518419      -0.69819865
O        9.50251243       6.36896565       8.26972687      -1.09233592      -1.25488317       0.72922729
O        2.71913317      11.09667048       6.58841736       0.43487438       0.67199593      -0.83629708
O        1.43569747       0.36425741       9.53858879      -1.85748729       0.73434021       0.89608958
O        0.69652777       5.27551708       8.22392055       0.74210829      -1.21500827      -0.50251431
O        7.41284094       7.43825809       5.33516221       0.46413346      -0.88583659       0.25545887
O        6.05750411       0.07867331       7.08154815       0.79826336       1.00239984      -0.05869824
O       10.50680065       9.96912889       4.81485019       0.21370550       0.36901702       0.52491162
O        3.38196878       9.17819897       1.57245976       0.65770060      -0.01737260       1.55771897
O        0.50177190       4.48045644       2.73259110       0.93550028      -0.63081980      -0.02972388
O        9.99338232       2.26609483       3.94213878       1.44259045      -2.26684020       0.92228228
O        3.29884018       6.29444484       8.00323904       0.71618499      -1.49887247       1.00933724
O        9.90229039       7.73411320       6.44113381      -0.30118478      -0.12016246      -3.06038970
O        7.83969883       9.22583279       7.97349911      -0.26491216      -1.30888713       0.16481469
O        1.42521020       6.18353922       5.55374398       0.79889738      -0.09441231      -0.21215038
O        8.58512532       8.37632994      10.99383793      -0.75436593       0.71636586       0.90452447
O        8.97377501       0.88640427       7.43661875       1.32749688       0.45296854      -0.79885827
O        1.74201763       8.31853352       7.33666046      -2.15725260       3.64348680       0.11166582
O        3.36078798       6.42084349       0.00380573      -1.04922670      -0.78047780       0.48258868
O        6.23605451       2.59275995       8.56638049       0.35501462      -0.96048376      -1.76223383
O        9.33079896       4.79652877      10.91130924       2.22940652       0.64376233       0.22918067
O        1.67104207       3.44821059       4.62488116       0.43757290      -0.19690111       1.02818051
O        1.55814467       4.17707741      10.46330766       1.39777277      -0.55841931       0.71924758
O        3.27214579       2.14485156       9.82291265       0.38340343       1.95539664       1.39903512
O        8.65481520       0.71851784       1.71759692      -0.63334466      -1.65195322      -0.78989798
O        5.09199512       3.32307595       1.06556613      -0.41535007       1.70552144      -0.19351912
O        8.62858576       9.07512994       2.49485075      -0.59922856       0.21818847       0.65208414
O        0.27691090       9.20887280       1.13563888      -0.21802896       0.22489559      -0.91338520
O        3.61741090       4.45686423       2.74865261      -1.72174307      -0.11607023      -0.37991264
O        0.32026315       7.81219504       9.72759480       1.19259527       1.00171589       0.10324491
O        5.89010852       4.60162440       6.07186829       1.22800324       0.51446183      -1.35622151
O       10.23689896       6.86542111       3.60772381      -0.78002509       0.79083607      -0.07914599
O        7.98793872      10.72794778       4.60120610       0.65621823       0.03911794       0.23729128
O        2.74810846       9.16635627      10.47085514       0.09272192       0.67615090      -2.27959221
O        3.96114763       3.38638474       7.14463368      -2.51364783      -0.61936551      -0.12669030
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.66561316 stress="0.07276369018653453 0.0013560231823350297 -0.0053188601427381415 0.0013560231823350297 0.057854412457795365 0.007743378762951427 -0.0053188601427381415 0.007743378762951427 0.06279558425322893" free_energy=-2746.66561316 pbc="T T T" config_type=quench 
Hf      11.04259382       1.17845087       8.15913059      -0.55805116       0.51989895       0.67581438
Hf       3.65488524       8.35683058       3.29337412      -0.67745292       1.37806472      -0.61412147
Hf       7.49628554      10.83788895       2.37835167      -3.07199461       0.32531852      -0.07215085
Hf       6.80212043       7.83093343       0.95692808      -0.02899141       0.01564006      -0.14849323
Hf       3.46103818       4.39515035       0.85765690       0.68287047       0.41986229       1.87215909
Hf       2.68495873       3.99283480       8.58801224       1.26136690      -0.00045016      -0.26680017
Hf       2.09123241       1.56486831       0.22133818      -0.46625479      -0.03153713      -3.57308860
Hf       3.12893910       7.43643126       6.67122373      -0.70329569       1.39600827      -1.21351454
Hf       9.30578345       9.87101209       0.00857624       0.57465013       0.60578992      -0.53070949
Hf       0.66998210       2.57816962       3.17476108       1.72358997      -1.70479079      -0.10293343
Hf       4.63770953      10.01615902      10.78715239       0.90258682       0.89728168       0.95089030
Hf       2.54373615       2.06440595       5.97205807      -0.49070006       0.17097418      -0.64450269
Hf       9.85148863       5.75182940       1.97986705       0.64657429       0.09079427      -0.67264040
Hf       8.24570181       7.66888605       8.36450001       0.88496653      -0.16200285      -0.43436962
Hf       4.05321257       1.12427802       2.83151807       0.08083870      -1.32331298       1.41677195
Hf       6.91465895       4.35934912       1.20556001       1.48748778       1.41754274       0.66763961
Hf       8.28223657       3.71616970       4.31571107      -0.94866890       0.89193554       1.20830832
Hf       5.05245770       6.36801641       9.57080111       0.50678901      -0.64435648      -0.96391781
Hf       1.10307190       9.98591315       6.06467937      -0.28593895       0.11259013      -0.78516272
Hf       1.91782639       5.50806173       3.96193992       0.37081142      -0.05615902       0.18477614
Hf       2.04874698       7.58521964       0.62149257      -0.46685631       0.27851620       2.64644222
Hf       0.15839105       5.58761908       9.98892770      -2.07336876       0.21977887       0.38959855
Hf      10.64345853       5.86775301       6.70638206       0.52867698       0.34853745       0.65077597
Hf       7.44014568       0.16892274       8.25353619       0.75293475       0.57592348       0.98528107
Hf       8.94285148       8.35655334       4.72895807       0.49104584      -0.24154386       0.15550998
Hf       9.50622341       2.42998781       0.08191645       0.36252679       0.80705957      -0.81587207
Hf       9.48983312       0.65083729       5.23962577      -0.59032092      -0.53858772       1.36273976
Hf       1.22271937       9.51466147       9.33252538      -1.81488686       0.42025933      -0.75289173
Hf       5.80515753       6.28915772       4.48876143       3.31519074      -2.64503925      -1.75322696
Hf       4.54842978      10.59549860       5.89727845      -0.55090628      -0.41554320      -0.38767344
Hf       5.66696328       2.50167380       9.92603277      -0.46458949      -0.10622106      -0.46429115
Hf       5.92468383       2.66871117       6.30568630      -0.27742296       0.39687481       0.13328927
O        1.67614081       2.44947495       7.82250537      -0.66168801      -0.11695491      -1.39615582
O        1.98984638       1.11571767       3.89276999       0.93169215       0.73835602      -0.36155370
O        4.75955749       4.29389527       9.43372781      -0.30697295       1.20029626       0.05594516
O       11.05135611      10.23865648       7.88210340       0.88556980       0.05456166       0.21333415
O        4.64889945       8.86544330       6.73112166      -1.05714634      -1.27324463      -0.20137979
O        8.00782739       6.21761191       1.46587558       0.15793414       1.12533970      -0.26147353
O        9.06040199       0.21550058       9.71720306      -0.72092725      -0.72405853       1.09461126
O        2.43048265       8.88144039       4.97226901       0.45971392       0.46126463      -0.38889323
O        5.41703967       7.55210995       2.61641080       0.95207595      -0.21569997       0.62308866
O        6.56683214       4.98472617       3.10332457       0.27379279      -1.13122362       0.51697676
O        6.19245901       9.96028796       1.12534822      -0.63668406      -1.21458214      -0.38822559
O        0.06023982       6.64728908       0.80529166       0.52989099      -0.66898402       0.72461354
O        6.06782298       5.74087574      11.09789096       0.74691004       0.73337177       1.30298062
O        3.46183924       0.35899140       0.80255658       0.78689123       0.24942394       1.56798525
O        8.74464521       3.77125458       2.29487119      -0.00977586       0.25560739       0.29705798
O        4.61708300       1.60039940       5.00191885      -1.68233009       0.35996797      -0.01659958
O        6.72756629       6.59121409       8.46304866      -1.99736408      -0.54409730       0.23375833
O        5.85488632       0.29806426       9.73149061      -0.63416305       0.45182944       0.67177975
O        3.95982319       6.69198466       4.80734259      -1.60054769       0.82353334       1.22530816
O        0.39216251       0.88893242       6.00630548      -1.02944433       0.89969981       0.56032660
O        2.07135785       7.16204796       2.78786181      -0.47124990       1.10727159      -1.29890897
O       10.36525251       2.56401036       9.48626065      -0.35934772      -0.15083228       0.32001131
O        2.65120237       2.74649767       1.86247116       0.14746944      -0.94512585      -0.72022852
O        7.45731438       2.82062894      10.83868124       0.12141362       0.45877929       1.09155445
O        0.25925126       1.99904341       1.06455147      -0.52766866       0.30444590       0.92679871
O        4.48699625      10.28587533       3.78606562      -0.94027572       0.09632135       0.27740329
O        7.67638854       2.08205526       5.24076795       0.01055730       0.75057252      -0.67306443
O        5.53618698       8.27302099      10.42643257      -0.58263815      -0.93155283       0.28957945
O        9.43962816       4.70473241       5.62410574       0.43267404      -0.26580360      -0.77603893
O        5.91894864       1.12864733       2.59594699       0.94932442       0.02184850      -0.46233103
O        9.84618041       6.31166296       8.61939817       0.19780267       0.07594957      -0.15404195
O        2.71433133       0.09362375       6.68099445       1.69979145       0.17219950      -1.29513285
O        1.15276203       0.61526943       9.62574859       1.04426252      -0.92435034       1.35282369
O        0.74967585       4.95587194       8.17169594       0.92096586      -0.21544689      -0.60959205
O        7.16587623       7.45647244       5.16187504       0.49749304       0.62347991      -0.64718218
O        5.99725351       0.35988310       6.91044503      -0.85202673       0.67491057      -1.49991749
O       10.39659479       9.80030056       5.09346607      -0.35453658       1.30750792      -0.24955122
O        3.28339736       9.01100776       1.36049166       0.15151962      -0.83822728       0.08620336
O        0.53681527       4.49498790       2.90659381      -1.98828849       2.26750825      -1.32170699
O        9.98874265       2.08538326       3.94478856      -0.06075733       0.25253002       0.48909222
O        3.32914503       6.13179855       8.14071365       1.24694235      -0.07813565       0.38757325
O        9.73303354       7.66143122       6.43835663      -0.88076782      -0.82737848       0.15904893
O        7.60589615       9.44077334       7.79984540       0.54538860      -0.06149554      -0.16130761
O        1.36384387       6.37368618       5.78880901      -0.38204289      -0.61723873       0.18726791
O        8.29753611       8.20044508      10.24551141       0.67982695       1.36264738       1.16271645
O        9.02962863       1.01627731       7.23884257       0.82207415      -0.58451313      -1.65868493
O        1.78655793       8.68185292       7.38230628      -0.14430173      -0.77467309       1.73116259
O        3.43784384       6.31055966       0.17407835       0.34690771       0.41732974      -0.07672936
O        6.61686460       2.50713019       8.17785610      -0.62855673      -0.24367728       0.16261431
O        9.72278930       4.62891426       0.07002510       1.47712255      -1.02413882       0.02179134
O        1.74678569       3.55981753       4.75220540       0.35928266      -0.90131212       1.08248003
O        1.94469928       4.44427400      10.43219798      -0.80200262      -0.47583877       0.96533547
O        3.50707709       2.35807091       9.98524449      -1.27497975      -0.37364484       1.30825575
O        8.81559911       0.54449892       1.32377652       1.38106109       0.55462136      -1.63798784
O        5.18861075       3.41551354       0.96989296      -0.59487184      -0.17166825      -0.65236733
O        8.43095297       8.99034679       1.63211311      -0.69225554       0.36721677       0.71750341
O        0.14401053       9.74172129      11.09199471      -0.55480978      -1.02740174      -0.36186081
O        3.40755898       5.08015664       2.85086248       1.02403576      -1.64305738      -2.44970825
O        1.17729815       7.42909883       9.98966145      -0.13359803       0.62509667      -1.99628725
O        6.46995804       4.56552305       5.58746158      -0.26863523      -1.47725951      -0.23299949
O        9.86965055       7.16092289       3.52650269      -0.55540864      -0.91519448      -0.30845720
O        8.01351504      10.46312672       4.22113454       1.57206418      -0.48087787       1.15258887
O        3.06578937       9.47799154       9.72730179       1.26557528       0.11386204       0.65320918
O        3.96654449       3.25428911       6.96478682      -0.33516973      -0.48876737      -0.45804851
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2751.22284529 stress="0.09327800552686732 0.002077163470490706 -0.0007927093764268215 0.002077163470490706 0.0646038393122457 0.0018620245678721617 -0.0007927093764268215 0.0018620245678721617 0.07112582996817127" free_energy=-2751.22284529 pbc="T T T" config_type=quench 
Hf      10.98943663       1.51887183       8.09741427      -0.21100273      -0.76451701       0.46851683
Hf       3.51906862       8.45145388       3.20354799       0.62951758      -0.29450603       0.07820352
Hf       7.31910012      10.95102072       2.46000265       0.47881885       0.26231198       0.29526937
Hf       6.90789466       7.85657140       0.95127109      -0.49573802      -0.51527834      -0.55062828
Hf       3.54371259       4.36334834       0.92082485      -0.04709029      -0.49579739       0.60368468
Hf       2.86826821       4.04975417       8.64340680       0.34282477      -0.88115295      -0.48379378
Hf       2.06708339       1.48684944       0.01334919       1.01967990      -0.10502337      -0.33740407
Hf       2.98634920       7.43406550       6.56390501      -0.28933962       0.47183991      -0.11275474
Hf       9.36230596       9.82205294       0.17489108      -0.41854961      -0.57937941      -0.30677818
Hf       0.78915418       2.47133152       3.12843060      -0.24861938       0.17488478      -0.51281702
Hf       4.51808550      10.07528443      11.00904295      -0.64671406       1.26206810       0.61085151
Hf       2.43793071       1.97840610       5.86917809       0.45291724       1.64867689       0.13529343
Hf      10.12454482       5.64769284       2.08979578       0.00351146       0.55476958      -0.58267142
Hf       8.24390941       7.71377801       8.31213378      -0.97714881       0.29044593       0.32662837
Hf       4.12913269       1.15968993       2.99965897      -0.99874155      -0.51912402      -0.74460291
Hf       7.37023066       4.52056389       1.07357845      -0.19294864       0.33932125       0.20912542
Hf       8.08124957       4.01122963       4.57451382       1.61915418       0.02278810       0.69276439
Hf       5.02382840       6.54939221       9.45899901       0.99586423      -0.90498036       0.73533707
Hf       1.08322811      10.12572965       6.08042443      -0.43252088      -0.57259184      -0.57789345
Hf       2.08906914       5.50809716       3.86164297      -0.62193385      -0.40453361       1.06201196
Hf       1.87394065       7.54041387       0.53799599       0.66356826      -0.35009586      -0.45313883
Hf      10.91006244       4.81984763       9.96274347       0.22039204       0.52659370       0.16189770
Hf      10.72876118       5.96395545       6.89791534      -1.04873781      -1.23749254      -1.41618288
Hf       7.38597461       0.32020384       8.38889973       0.51926608      -0.03788596      -0.53389291
Hf       9.02350857       8.31148966       4.54595938       0.05774773      -0.57720411      -0.14744005
Hf       9.49459064       2.00264142       0.04255274       0.66139986       0.37419224      -0.73315015
Hf       9.41193833       0.69216245       5.23680061      -0.60850225      -0.74901339      -0.29380123
Hf       1.29479934       9.72435522       9.34222491       1.00048986       0.66998496       1.39573486
Hf       5.75224171       6.11526198       4.08850375      -0.19478011       0.78408926      -0.55059734
Hf       4.58408961      10.40084004       5.89785615       1.25377087       0.53195818      -1.28342999
Hf       5.61701768       2.44393892      10.10565370      -0.46966826       0.69567282      -0.28168140
Hf       5.82277374       2.62211445       6.34909253      -0.50973016      -0.95948044       0.38789597
O        1.62329818       2.46771484       7.81111040       0.22233166      -0.09577554      -0.89262177
O        2.08082445       1.09625230       3.85890655       0.34298195       0.30635962      -0.02103495
O        4.83271665       4.45022212       9.46453782      -0.93157417      -0.22336651       0.26766745
O        0.17493217      10.56369503       7.90966494       0.17198589       0.22288238      -1.08605010
O        4.53910768       8.70340081       6.78116534      -0.34617121      -0.37828841      -0.14212980
O        8.34319604       6.36839929       1.45127758      -1.10237084       0.08581832      -0.15621136
O        8.94921046       0.22514668       9.90589296      -0.63869210       0.29146287       0.19226947
O        2.42194673       8.90068849       5.00212423      -0.20535225       0.55517945      -0.09682442
O        5.37777427       7.59523617       2.63844065      -0.36706250      -0.77601687       0.27544415
O        6.62765421       4.73772725       3.02004292       0.09826009       0.17414184      -0.36615586
O        6.03075385       9.94659921       1.36198638       0.29764259      -0.43488082      -0.59784858
O        0.23524508       6.26830993       0.49118556      -0.07584185      -0.43199497      -0.64823603
O        6.41816017       6.01126093      11.06323335      -0.14547150       0.12109070       0.29987664
O        3.68464915       0.39329724       1.16571492      -0.13837454       0.77225193       0.23420972
O        8.99029958       4.10137643       2.72113472      -0.41591873       0.10652472       0.43915599
O        4.40738758       1.76682742       4.99237372      -0.04692006       0.30535482       0.14373549
O        6.54561869       6.80761525       8.17983510       0.38889350       0.29641536       1.03072413
O        5.73559473       0.32783961       9.87546171       0.42033501       0.40383777       0.11835611
O        3.80537271       6.69602631       4.73497473       0.48821522       0.06385721       0.35703828
O        0.38398569       1.08382613       5.87943809       0.69321606      -0.65109598       1.89348916
O        1.98543674       7.14750605       2.65903497       0.10158622       0.12557684       0.11026164
O       10.18451673       3.02803091       9.23694140      -0.04817191      -0.74216318       0.76906415
O        2.69245233       2.62794305       1.66473996      -0.02901910       0.32755655       0.86745552
O        7.49701396       2.55027041       0.03280734       0.24302205       0.56277874      -0.08063544
O        0.17499238       1.97042655       1.20086181      -0.08296547       0.17548260      -0.22231572
O        4.32342227      10.34736451       3.78104852       0.38887072      -0.25405228       0.70290581
O        7.70766306       2.24400568       5.27507545       0.46324294      -0.26768494      -0.46051928
O        5.34734735       8.37098906      10.50835091       0.24572709      -1.49444354      -0.21891365
O        9.47257068       4.71422368       5.95042442       0.43347644       0.22455215      -0.52260693
O        6.05481056       1.34784268       2.68694462       0.61870780      -0.71359151       0.02307632
O        9.85301723       6.35037888       8.81943560       0.10249868      -0.31438375      -0.34614215
O        2.94780934       0.04209823       6.48505010      -1.97066041       0.32619743       0.49452526
O        0.46607375       0.85171755       9.97038391       0.15402447       0.46919404      -0.02951281
O        0.88870627       4.99379324       8.17976468       0.33250953       0.31157230       0.27003502
O        7.31536282       7.27631368       4.42913952      -0.22521375      -0.45817379       0.50669176
O        6.02867987       0.47466865       6.61431335      -0.07037692      -0.44758773       0.91776924
O       10.41078226       9.85002490       4.99420977       0.58760518       0.32991228       1.05768117
O        3.17084084       8.93940452       1.33813226       0.04452674       0.32971581      -0.26890633
O        0.67702808       4.58194555       2.74888565      -0.02483791      -0.14907256       0.00553717
O       10.16245379       1.82126230       3.87800315       0.25412194       0.60983301      -0.51871496
O        3.63836210       6.12048767       7.99884440      -1.06523202       0.18620540      -0.21526692
O        9.32510353       7.45181000       6.47805733       0.08865877       1.20134745      -0.32376208
O        7.66599880       9.60792878       7.88660445       0.39174785      -1.24557279       0.11728815
O        1.24306933       6.32489819       5.64654978       0.29895582       0.07329249       0.86273396
O        8.15535730       8.40452405      10.36321553       0.90650866       0.68107753       0.34731728
O        9.10912755       0.92717061       7.21105077      -0.16550919       0.52854275       0.44103404
O        1.63563982       8.68793410       7.50192254      -0.04911546      -0.30050008      -1.13683444
O        3.34570715       6.22157447       0.19248840      -0.18921435      -0.30499049      -0.16731186
O        6.60631625       2.36025662       8.31356430      -0.59662485       0.15245954      -0.00523166
O        9.45938199       4.26327842       0.24659705       0.21506222      -0.40174610       0.16817137
O        1.78921026       3.51399055       4.75493115       0.25879750       0.30309567      -0.07022817
O        1.71134001       3.93609669      10.47317403      -0.08334007       0.49852823      -0.08562368
O        3.48874367       2.31095269       9.94265165       1.06393361       0.53341066       0.33589359
O        8.96494186       0.43614422       1.31880252      -0.81495064      -0.44344073       0.31203702
O        5.34306456       3.62761526       0.77911665       0.32625651      -0.12542319      -0.20360714
O        8.37942479       9.01507573       1.86219070       0.33472364       0.81002597      -0.52892161
O        0.17662150       9.25184785      11.01685278      -0.62552218      -0.10554789      -0.27592996
O        3.67709824       4.95312553       2.85165466       0.46762852      -0.48373874      -0.98437406
O        2.43516897       8.18843911       9.83501482      -0.40745136      -0.23308297       0.96859759
O        6.35593091       4.41597559       5.55165591      -0.55181218       0.99247040      -0.42666545
O       10.11184563       7.10698796       3.44243852      -0.46187384       0.29399829       0.74213517
O        7.98914498      10.44193671       4.33717866       0.37068410      -0.04244997      -0.85789533
O        2.78924979      10.84285584      10.10574434      -0.55906192      -0.67855523      -0.58670581
O        4.00252433       3.19505173       7.07444375      -0.88919258      -0.21592361       0.01100403
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2749.99097036 stress="0.0904094822252945 0.0010014339924638602 -0.0008305494492458394 0.0010014339924638602 0.050179580669362366 0.00610266529486485 -0.0008305494492458394 0.00610266529486485 0.062300109328870326" free_energy=-2749.99097036 pbc="T T T" config_type=quench 
Hf      10.84472955       1.37711309       8.19936189      -0.16521004       0.49547567       0.53930939
Hf       3.46466207       8.35748658       3.36435879       0.36023227      -0.02156998      -1.09959619
Hf       7.32472324      10.90823616       2.39043551      -0.41448576      -0.53709002      -0.00256272
Hf       6.83120668       7.93861125       0.93131966       0.21375502      -0.06634057      -0.34608341
Hf       3.63874120       4.25077849       0.93213961       1.34002713       0.21514133      -0.17538012
Hf       2.78954314       3.99356133       8.70520421       0.16562094       0.56414820      -0.65566460
Hf       2.20930397       1.50726960       0.06036211       0.29161872      -0.20510882      -0.77910305
Hf       2.95784820       7.40837299       6.72013645      -0.36503627      -0.32637353      -0.25598263
Hf       9.26457114      10.01600985       0.00830844       0.78519605      -1.63540174       0.52710950
Hf       0.84170035       2.55896505       3.06768651      -1.48035527      -0.61154011      -0.55041785
Hf       4.31968952       9.91181276      11.01466706      -0.27943777      -0.54016795       0.72149950
Hf       2.21686288       2.00554301       5.95814228       1.36927113      -0.30840416       0.87992298
Hf      10.24636134       5.83838485       2.02835836      -0.74965047      -0.64852993       0.09931129
Hf       8.26908953       7.82571174       8.34009719       0.16210279      -1.58430598      -0.15322903
Hf       3.91682981       1.03122941       3.00927386      -0.04897493      -0.40433038      -0.09671701
Hf       7.44502016       4.60745667       1.18646185       0.44317364      -0.27439738       0.00451079
Hf       8.19744631       3.81777278       4.49443642       0.01694684      -0.78560827      -0.88717299
Hf       5.25325043       6.36525578       9.45795192      -0.37880945       0.10646400       0.12491039
Hf       0.90150176       9.95123633       6.17014259       0.84527803       0.79964054       0.45687339
Hf       2.18738531       5.40463649       3.93122999      -0.82667774       0.52661573      -0.21046445
Hf       2.09864326       7.41166011       0.46713728       0.74414403       0.11167599       1.94839999
Hf      10.85785860       4.97740218       9.87595355       0.93023786      -0.51453077       0.21700838
Hf      10.72031812       5.95946106       6.67306644      -0.47661043      -1.18279198       0.57276917
Hf       7.24580901       0.36201006       8.24179434       1.54561790       0.14288248       0.16117119
Hf       9.05250786       8.27516450       4.64671940      -1.09872395       0.60260284      -1.34124571
Hf       9.60471253       2.11245941      11.09412978       0.18640262       1.21212651      -0.22001853
Hf       9.40334843       0.77701169       5.24485202      -0.94530744      -1.92636348       0.42024689
Hf       1.32886992       9.93278029       9.47659023      -0.32959293       0.08149565       0.50458897
Hf       5.79979633       6.11696952       4.01691062      -0.11749652       1.03949697       1.01435922
Hf       4.42029981      10.47116481       5.88809586      -0.40108773       0.42570007       0.00699083
Hf       5.90817025       2.54129297      10.07718813      -0.87853721       1.49272406      -0.36894306
Hf       5.66114889       2.54334917       6.24233785       0.38186319      -0.16418487       0.78803470
O        1.50168492       2.47752744       7.95601919       0.80708207      -0.05447331      -0.97442078
O        1.96830904       1.08799562       3.91331388      -0.43864004       0.38515158       0.12350390
O        4.91340662       4.40469215       9.30967770       0.73408710      -0.02382847       0.26765425
O        0.04218942      10.44170335       8.00473098       0.09959541      -0.27606925       0.67093023
O        4.35472289       8.76045981       6.79611755       0.62364972       0.48654316      -0.15242027
O        8.29331097       6.41167334       1.57170146       0.64411153       0.70516944       0.19438117
O        8.97557163       0.50389319       9.80444717       0.23574348      -0.40359463      -0.20334290
O        2.28837714       8.91880698       5.05150679       0.18714382      -0.42352390      -0.63632557
O        5.31140972       7.45704358       2.63743309       0.07522508       0.05970291       0.07413309
O        6.73457717       4.67784131       3.10701711       0.62209472      -0.24858549      -0.74183523
O        5.96263222       9.81943159       1.30574167      -0.13186150      -0.12353187      -0.68851041
O        0.25659448       6.54787149       0.36040226       0.00821193      -0.81473749      -0.26290212
O        6.34659115       6.05771104       0.18711187      -0.02119398       0.14812840      -1.60740381
O        3.37962789       0.30311579       1.20126378       0.17947776      -0.08197302      -0.81290894
O        9.17561806       4.07086377       2.62721541      -1.36670855       0.80845668       1.16280897
O        4.22470278       1.65085772       5.01141567       0.31545463      -0.46139749       0.24567973
O        6.64882379       6.77713369       8.08463688       0.01975737       0.03020613       1.52667780
O        5.91831540       0.54685957       9.85134912       0.13443847      -0.36812538       0.25765770
O        3.92957243       6.61648529       4.88507389      -0.71296950       0.50295393      -0.40642617
O        0.34240451       0.98187628       6.24408160      -0.28164609       0.35810283      -1.28727381
O        2.00432008       7.06790505       2.56060850       0.71244756       0.10245621       0.90293063
O       10.21080037       3.05689257       9.32194748       0.25648922      -0.32551774       0.27041858
O        2.83858226       2.56083065       1.82490974      -1.08922902       0.69703110       0.34562232
O        7.74601843       2.96302457      10.95058542      -1.00437773      -0.50094616       0.08524450
O        0.16054388       1.92091414       1.22005027       1.07304773       0.57772898       0.29115657
O        4.34823529      10.20222735       3.84847294      -0.66090458      -0.23837411       0.94829285
O        7.69824666       1.90171068       5.01995736       0.53915919       1.43632482      -0.37106135
O        5.53136348       8.36658631      10.33420258      -0.62258298      -0.45851286       0.65117428
O        9.46448328       4.64153547       5.72207248       1.38657271       1.19077869       0.90477764
O        5.81236234       1.00842828       2.70720739       0.41228136       1.07631056      -0.13852266
O        9.84524117       6.28132657       8.71605424       0.09964849      -0.08040065      -1.07450525
O        2.67299263       0.03332639       6.61066235       0.72571583      -0.07491161      -0.69624860
O        0.56592841       0.87931275      10.03048111       0.74707008      -0.38100204       0.00952534
O        1.01859609       5.03672130       8.10092298      -1.32218174       0.55674000      -0.17711580
O        7.23847402       7.32559595       4.65003607       0.23688166      -0.57486137      -0.22710119
O        6.06866759       0.41407161       6.58810846      -1.62990870      -0.71305935       0.03603533
O       10.28234329       9.89161852       5.14986784       0.94567284       0.59994353       0.48067899
O        3.23141488       8.98700458       1.45319894       0.02045555      -1.18877080       0.02432170
O        0.67134309       4.65998896       2.76774810       0.64303104      -0.25624527      -0.14466046
O       10.26328423       1.93818424       4.01893483       0.77318318       0.89390611      -0.50646135
O        3.45944016       6.13311311       8.18734658       0.60445230       0.49363517       0.04872242
O        9.58482919       7.70679302       6.46212866       0.16630077      -1.41862121       1.14450041
O        7.76665508       9.57668169       7.83903838      -0.28977830       1.04835509      -0.17197004
O        1.29358763       6.25307470       5.59585554       0.01538638       0.42142103       1.09621368
O        8.33921360       8.34375652      10.28434462       0.10068072       1.08962652       0.60141532
O        9.02650123       1.13361234       7.27109976      -0.21706937      -0.46518717      -0.93636928
O        1.58153761       8.59810075       7.59659116      -0.14234037      -0.28645007       0.05412819
O        3.57070999       6.13405291       0.19162092      -0.74086690       0.23855126      -0.34594793
O        6.67874354       2.37171234       8.16686700      -1.09488281       0.62606757      -0.10971255
O        9.72163136       4.38232309       0.32455716       0.30482403       0.61125976      -0.25985831
O        1.83827549       3.53800017       4.69592170       0.00858928      -0.01394978       0.43414095
O        1.76024019       4.15032026      10.52508130       0.02533983      -0.21374994      -0.08906381
O        3.70664656       2.61241214      10.26802298      -0.82778574      -1.03616657       0.75974547
O        8.68243950       0.55897885       1.13693200       0.38132378       0.39080621       0.35156897
O        5.54649963       3.70504532       0.82473237      -0.82818640      -0.48328555      -0.28714080
O        8.36964407       9.17575257       1.73272385       0.05414724      -0.46475349      -1.82018989
O        0.12293048       9.53968720       0.02831918      -0.44494288       0.07515205      -1.58034481
O        3.73555488       4.92493309       2.85010063       0.67082856      -0.58270948      -0.76971352
O        2.74434428       8.60713362      10.13131200      -0.42481186      -0.58279774      -0.06004321
O        6.41464390       4.18279227       5.47742155      -0.31413942       0.46557422       0.09397432
O       10.24228116       7.05477112       3.70122416      -0.82504538      -0.06275209      -0.73881044
O        8.16276015      10.26878350       4.02622661       0.16767577       0.62116385       1.39859544
O        2.98178384      11.00687245       9.86534577      -0.56811982       0.93029478       0.40574583
O        3.85958855       3.11147706       6.98418666      -0.58259880      -0.02382733       0.57181948
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2750.43959287 stress="0.08857213929956256 -0.0012985702468690026 -0.007543462620223001 -0.0012985702468690026 0.05776223713949228 0.0022885070299984746 -0.007543462620223001 0.0022885070299984746 0.059998967237457776" free_energy=-2750.43959287 pbc="T T T" config_type=quench 
Hf      10.89533393       1.45476630       8.21348127       0.16945327      -0.52158071      -0.10317847
Hf       3.59962175       8.42098409       3.24243574      -0.57582665      -0.16567191       0.26548125
Hf       7.29242073      10.91830568       2.50919783       0.27951236       0.51414751      -2.29070854
Hf       6.78523164       7.92399636       0.88377181       0.33212492       0.28255192       0.51821656
Hf       3.70012264       4.20298095       1.07075728      -0.91971200       0.35781236      -0.52978969
Hf       2.78248594       4.05491222       8.58876766      -0.17255654      -0.57174733       0.06447117
Hf       2.23578387       1.47983290       0.06124237       0.07275574       0.36003938      -1.18614532
Hf       2.99606795       7.45245256       6.52835692      -0.76578935       0.11236185       0.82110838
Hf       9.35258266       9.96242824       0.05748263      -0.09683430       0.58746526       1.67157931
Hf       0.69912012       2.62098527       3.05195545       0.76721691      -0.67877022       1.01258439
Hf       4.38636951       9.93107130      10.89616510      -0.54495632       0.25963598       2.04713529
Hf       2.40100952       1.90355229       5.92060586      -1.60415880       0.93541195       0.40027483
Hf      10.11001891       5.75304544       1.99944838       1.32383864       1.72854058       0.31806701
Hf       8.29455100       7.86262404       8.31928038      -0.92590912      -1.36066047       0.14954933
Hf       4.01100504       0.94874227       2.93835295      -1.36878581       0.52768766      -0.26043001
Hf       7.41185405       4.64226523       1.07773928       0.02592371      -0.72498840      -0.66919453
Hf       8.19984873       3.90116917       4.44153470      -0.36513964      -0.23969173       2.85784532
Hf       5.11663542       6.35269077       9.48481025       0.17530168      -0.57148475      -0.74029075
Hf       0.95270050       9.98429481       6.27335102       1.02445639       0.16132200      -2.06960810
Hf       2.13895731       5.44062855       4.02767024      -1.34059371      -0.22073960      -0.70263213
Hf       2.02818209       7.41193636       0.57934747       0.98072466      -0.24281163      -0.69831465
Hf      10.99885436       4.90978772       9.94326688       0.44624094      -0.22990219      -0.58388328
Hf      10.67819712       5.96138797       6.83440650       0.27648973      -1.74361593      -1.17178491
Hf       7.30618556       0.36114046       8.35693433      -0.04962684       0.11238599      -0.79404175
Hf       8.91717319       8.35424034       4.64728155       0.75822098      -1.44936412      -1.14792496
Hf       9.62231074       2.14643992      11.10374800      -0.67980411       0.44611413       0.65792011
Hf       9.34744838       0.69755742       5.25648357       0.68254150       1.27429425       0.79248595
Hf       1.32848594       9.87552036       9.43644534       0.18876530      -0.32689285       0.28346644
Hf       5.68778786       6.04587578       4.03249229       1.26880278      -0.11710027       0.04918527
Hf       4.48953106      10.44430559       5.85904248      -1.30560431       0.50133737       0.18595167
Hf       5.80705290       2.62107924      10.08409115      -0.71283566      -0.21594189      -0.05154922
Hf       5.73754696       2.53756755       6.27935634       0.31574304       0.36407506       0.92673997
O        1.53967608       2.36992271       7.95931687       0.51569918       0.25442704      -1.00911113
O        1.99425323       1.19209197       3.86544769       0.09394070       0.12854841       0.24645567
O        4.83114251       4.36263513       9.36702971       0.15497463       0.37222901      -0.01411795
O        0.06431268      10.48069806       7.95941761      -0.53166219      -0.23198041       1.09235892
O        4.52348558       8.70560252       6.59977077       0.38843873      -0.68538200       0.81218972
O        8.36191921       6.51763129       1.29458474      -0.00078213      -0.15610424       0.26256352
O        9.11443933       0.53025658       9.90022586      -0.48973587      -0.80664641      -0.99203826
O        2.41952465       8.93496834       4.97246005      -0.13329471       0.37707149       0.01175712
O        5.41577465       7.55528255       2.54503994       0.17195879      -0.80803036       0.06339565
O        6.62643106       4.71866997       2.90341021       0.31251949       0.47205025       0.86861986
O        6.00978998       9.95743347       1.20543172       0.16705407      -0.59024088      -0.35017410
O        0.38958970       6.25655476       0.41711337      -0.94427395      -0.18103052      -0.39320672
O        6.47502879       5.98882300      11.01081780      -0.53646614       0.12234246       0.45082715
O        3.47889497       0.28710282       1.08458387       0.72127190      -0.21661311       1.39911646
O        9.01477261       4.29626648       2.73188401       0.39294049      -0.20216292      -1.38264583
O        4.26761241       1.51035923       5.13036960       0.70858381       0.11138426      -1.23771668
O        6.76095311       6.68145863       8.34413550      -0.11051366       1.08306305       0.35500702
O        5.95838820       0.56243613       9.92505399       0.23652346      -0.66897294      -0.33654786
O        3.86732473       6.81938620       4.70290791      -0.01149583      -1.12792106       0.04050804
O        0.26271932       1.02845501       6.15463868       0.16636838      -0.18843113      -0.37509286
O        2.04407343       7.16111872       2.58729534       0.53221435      -0.52155681       1.27675465
O       10.19504598       3.07839303       9.34270797       0.56177951      -1.55982761      -0.65242168
O        2.76706133       2.53260044       1.78396057       0.15033197       1.09266425       0.69902320
O        7.63290844       2.86579814      11.03177211       0.28596623      -0.00846390       0.21557112
O        0.25449941       1.99902519       1.17522051      -0.24864893       0.23571505      -0.03352451
O        4.51863853      10.26924168       3.78388535      -0.37828696      -0.61802036       0.16322941
O        7.61677329       2.11124349       5.24378149       0.09131377       0.25092891      -0.91030187
O        5.27151020       8.13177776      10.54868606       0.29486962       0.62613535      -0.20650066
O        9.58868834       4.69177042       5.66267793      -0.31829153       0.52747624       0.36859613
O        5.86299016       1.25832100       2.61282489       1.08865525      -0.19359343       0.14144934
O        9.85707021       6.27094060       8.72073411       0.12154917       0.27094250      -0.04869385
O        2.74431018      11.02695961       6.68825424      -0.17646261       0.74554137      -0.86373143
O        0.70667625       0.71076044      10.01565874      -0.94798419       0.61638412      -0.29727038
O        0.94156234       4.98396964       8.04075480      -0.22802544       0.19835655       0.78639553
O        7.23120035       7.20357260       4.52654589       0.19162248       0.14657334       0.24077191
O        5.74952673       0.40465632       6.88858946       1.56026816       0.40923474       0.51427372
O       10.44502035       9.81464342       5.09844651      -1.44628861       0.61302192       0.04302616
O        3.30356427       8.93582972       1.38789881       0.06922978       0.08032899      -0.89969298
O        0.77242889       4.65585068       2.72442995      -0.73034280       0.31986011      -0.25826974
O       10.08436628       2.16562915       4.02163215      -0.53809923      -0.80500962       0.21298950
O        3.51512872       6.07124817       8.00244608       0.19965515       0.51109754      -0.11848876
O        9.46363801       7.54963767       6.47294348      -0.72308132       0.88992923      -0.13910625
O        7.63798141       9.58439744       7.66444698       0.28894792       0.61534193       0.57820510
O        1.30758750       6.29614771       5.71471461       0.32637315       0.35328221      -0.08462865
O        8.12072968       8.73963334      10.23579844       0.32921738      -0.61914594       0.07165689
O        8.92775731       1.12213074       7.20700479       0.58992584      -0.84427617       0.07893642
O        1.56655441       8.50167095       7.53554295      -0.05349349       0.40523157      -0.09550537
O        3.34451799       5.98177226       0.02062676       0.13533887       0.17580025       0.84264661
O        6.60449030       2.49147988       8.21122803      -0.36722160      -0.60852552      -0.82214877
O        9.69073171       4.27504514       0.23278257      -0.29221286       0.99163435       1.81030672
O        1.70009345       3.59471373       4.77808184       0.96032887      -0.40963426       0.50027483
O        1.67330920       3.88328239      10.35609347       0.02734766       0.38019448      -0.13356611
O        3.74494806       2.45227701      10.34761398      -0.07544111       0.04768039       0.07879864
O        8.90841491       0.55164330       1.31139078      -1.01558298      -0.15352672       0.41824047
O        5.50602664       3.65887990       0.88915523       0.14913306       0.23571773      -0.62278542
O        8.36451945       9.24498215       1.84708154      -0.33872655      -0.84197389      -1.12433252
O        0.09128031       9.20986680      10.92282861      -0.74528873       0.59288074      -0.19536437
O        3.74706746       4.90758457       2.96047587       0.83865211      -0.21602294      -0.51622996
O        2.54617245       8.46143609      10.05697146       0.73428413      -0.57939772       0.51784949
O        6.27397647       4.37420037       5.45542836      -0.00847641      -0.12067869      -0.67437776
O       10.02624786       7.18143702       3.45739695      -0.77310309       0.13087216       0.42240133
O        7.93356660      10.46406052       4.36356848       0.85846473      -0.34630917      -0.05956121
O        2.98651859      10.93207629       9.92141010      -0.23328936       0.18837930      -0.84685820
O        3.79937550       3.02102225       7.02151193       0.32085005       0.59293817       0.08722961
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2750.59420661 stress="0.0943620566716985 -0.003859716076066712 -0.0042018498289149425 -0.003859716076066712 0.06918751892949854 0.003922775103822062 -0.0042018498289149425 0.003922775103822062 0.06999405254959018" free_energy=-2750.59420661 pbc="T T T" config_type=quench 
Hf      11.01615245       1.49558663       8.09707338      -0.28722479      -1.24440102       0.34672747
Hf       3.53150046       8.44171237       3.22229494      -0.09271306      -0.37137474      -0.14453594
Hf       7.30771583      10.92838641       2.50694026       0.11981382       0.63877504      -0.71998425
Hf       6.90821133       7.90680879       0.86114806      -0.05786009      -0.99535571       0.22620843
Hf       3.55737157       4.35831424       0.97094961       0.53838574      -0.13509774      -0.02041111
Hf       2.84229080       3.97732955       8.64885364       0.21077090       1.16810308      -0.04727070
Hf       2.08724797       1.50430870       0.01173662       0.89011301       0.67095675       0.54253571
Hf       2.96395415       7.38298206       6.60009644       0.37097188       0.73637953      -0.31224509
Hf       9.40076852       9.86693457       0.16711102       0.07695261      -0.36030343       0.20971841
Hf       0.74353868       2.46299464       3.05850570       0.98224467       0.64300825      -0.10290518
Hf       4.49981295      10.06508929      11.05411440      -0.52460820       0.57037243      -0.16270602
Hf       2.51658347       2.03319919       5.88693669      -0.63892877       0.39208909      -0.83108653
Hf      10.13081772       5.68267201       2.09126962      -1.29367832      -0.62359276      -0.39840312
Hf       8.17854176       7.72016154       8.31122897       0.91203065      -0.07684109       0.14493366
Hf       4.09628725       1.18834022       2.97498346       0.41201817       0.22165229       0.05380102
Hf       7.33497181       4.58268208       1.07072207       0.35807916      -0.60459522       0.51040634
Hf       8.11267638       3.95873267       4.59654832       0.16235447       0.61065590      -0.36829162
Hf       5.06819631       6.57052024       9.47467342      -0.53852914      -2.73801457      -0.48699848
Hf       1.03300893      10.10119609       6.05534361       1.29725214      -0.29814592       0.17437024
Hf       2.04747774       5.42897512       3.93246413       0.83813366       0.10262550       0.22858450
Hf       1.85142020       7.56238329       0.51178799       0.74003156      -0.86544111       1.42334918
Hf      10.92592968       4.87973290       9.99817493      -0.05132290      -0.68812570      -0.20912229
Hf      10.69564372       5.96466321       6.88887792      -0.15221010      -0.64380214      -0.83861685
Hf       7.41418238       0.30295295       8.38749309      -0.33707806      -0.64553463      -1.07143689
Hf       9.00205853       8.28946559       4.54743056       0.10674767       0.01171276       0.60549689
Hf       9.47826711       1.94621488      11.10737612      -0.28997299       1.69495210       0.08495878
Hf       9.39004433       0.69310169       5.22518261       0.63289013       0.52047052       0.08424850
Hf       1.33790790       9.74099187       9.33164745      -0.44036847      -0.64275228      -0.24588595
Hf       5.74433480       6.13393061       4.08095183      -0.03897140      -0.92784843      -0.28332071
Hf       4.63004677      10.41537561       5.84346415      -1.63568864      -0.52326173       1.68702307
Hf       5.61725915       2.41205971      10.09500972       0.78777139       1.60746060       0.04148006
Hf       5.83094234       2.58949738       6.36258535      -0.24332732       0.37439594      -0.58507130
O        1.63137780       2.46262943       7.72214521      -0.64646129       0.36463639       0.89969923
O        2.21612179       1.15807714       3.79897097      -0.91182348       0.01276080       0.74744492
O        4.70960211       4.42155950       9.45296314       0.05094682       0.41475577       0.10341535
O        0.14524967      10.53399176       7.86576187       0.18623104      -0.08808371       1.06033379
O        4.52346070       8.70918232       6.79487186      -0.08179305       0.87648553      -0.74194726
O        8.16722444       6.47042077       1.60131210       0.49138683      -0.22809230      -0.52877763
O        8.86354338       0.20945905       9.89901871       0.09884198       0.36446403       0.49382366
O        2.49840723       9.02129187       4.93420409       0.10038753      -0.10073294      -0.45542399
O        5.33040758       7.46712420       2.57736177      -0.13327016       0.46933430       0.11896085
O        6.69318126       4.70649582       3.03108377      -0.71542532       0.57502154       0.01207720
O        6.05140959       9.88439516       1.26279684      -0.31047965       0.09456404      -0.22631308
O        0.22745058       6.21164302       0.40592023      -0.22349793       0.74077063       0.23080647
O        6.45607547       6.06995438      10.96691240      -0.10933353       0.04268465       0.32754275
O        3.77409552       0.73165400       1.02499706       0.35065295      -1.73172362      -0.35512968
O        8.93970109       4.15791738       2.73874904       0.89057711       0.52720679       0.17035774
O        4.48009345       1.99768886       4.87533215      -0.30885913      -0.83505809       0.50836691
O        6.58813056       6.69006053       8.24678800      -0.23970774       0.26237354       0.34212668
O        5.73950953       0.38370312       9.79138977       0.18963115      -0.38786224       0.62221174
O        3.88010534       6.62802920       4.88441622      -0.27909393       0.16998491      -1.04637466
O        0.41676927       1.01082281       6.07922894      -0.72490980       0.47419705      -1.03643645
O        2.03280810       7.15491657       2.68746800       0.14371003       0.02833781       0.01662483
O       10.19078674       2.89674733       9.37587497       0.43539158      -0.02772309      -0.20323833
O        2.58243352       2.69292328       1.83264349       0.61361343       0.36548064      -1.00860619
O        7.51909546       2.55168349      11.10326594       0.26261606       0.14570522      -0.24884203
O        0.16345580       1.91497457       1.18831934       0.01303975      -0.01135525      -0.34682324
O        4.52621722      10.33322691       3.82687673      -0.02462401       0.14996692      -0.40294039
O        7.73775320       2.15012079       5.26802148      -0.05343340       0.61158416      -0.26163935
O        5.36639730       8.29776592      10.39565211      -0.05526800       1.47526544       0.83502180
O        9.54332076       4.68659938       5.87351997       0.20732637       0.63516633       0.00943395
O        6.10972139       1.33694155       2.76694060      -0.09098883      -0.83524339      -0.37122309
O        9.79084106       6.18341248       8.72456439       0.02582099       0.26095416      -0.17791576
O        2.82117032       0.10913722       6.51369972       1.66721331      -0.41378412      -0.82254016
O        0.53227968       0.81693909       9.99657025      -0.02487295      -0.19669761      -0.67029306
O        0.98749029       5.09411441       8.25344022      -0.94756609      -0.25186236      -0.26146470
O        7.24498951       7.30082147       4.60774646       0.65632878       0.32982174      -0.13910642
O        6.08321794       0.43479356       6.65934226      -0.78420697       0.04599814      -0.08775179
O       10.52651960       9.84179521       4.96011686      -1.22987769       0.32143805       0.05754445
O        3.15934469       9.12814496       1.33102787       0.18567747      -0.32419683       0.23365883
O        0.60646971       4.51465420       2.68479501       0.30490712       1.10859107       0.40333556
O       10.15559186       1.96211589       3.89253195      -0.58846998      -0.96103719       1.02337158
O        3.51121781       6.03321524       7.90223432       0.38210621       0.02032455       1.10272838
O        9.40859512       7.69823078       6.46547987       0.16587241      -0.99035871       0.34462038
O        7.51990563       9.46005232       7.85890984       0.21105484       1.48014044       0.50070517
O        1.27369774       6.41414763       5.71884878      -0.17609572      -0.72644068      -0.26290757
O        8.44927206       8.43258454      10.32313685      -1.11060495      -0.42343703      -0.19688800
O        9.03547478       0.98252273       7.24530540       0.47139939      -0.15692109      -0.16664352
O        1.63010478       8.64370625       7.45043790      -0.39809777       0.39375287       0.31293781
O        3.35771157       6.25844623       0.30188042      -0.08894634      -0.74160700       0.14299840
O        6.61678296       2.40915079       8.27406375      -0.67329901      -0.34013775       0.31322441
O        9.44940067       4.23919082       0.25995525       0.28273572       0.69137716       0.45076140
O        1.68614123       3.62303368       4.77059812       0.56130982      -0.68884640       0.18918306
O        1.74539261       4.11189724      10.57714730       0.01935869      -0.82141513      -0.67195448
O        3.55352719       2.42379022      10.10529805      -0.81462230      -0.42014998      -0.21194315
O        8.88397143       0.42748223       1.41183457       0.04969453       0.50075356      -0.76743667
O        5.48042799       3.68443778       0.72473831      -1.57513877       0.14474257       0.25110156
O        8.37150611       9.14767975       1.76357596       0.08007805      -0.94355529      -0.02530461
O        0.18854550       9.24126251      11.00172629       0.19309733      -0.09173443      -0.26830355
O        3.76895424       4.88744331       2.89466492      -1.12603097       0.24334707      -0.22985901
O        2.47625187       8.12401425       9.93445983      -0.52105495       1.06596519      -1.09388579
O        6.27486840       4.50393857       5.50993910       0.82073801      -1.23413822       0.26291458
O       10.12884127       7.07056427       3.52557333      -0.37782613       0.00727840       0.02917858
O        8.11796594      10.46079340       4.28707145       0.06700726      -0.49590276       0.04596057
O        2.80682446      10.78578163       9.98386328       0.97920352       0.66026259       0.84028034
O        3.86822421       2.98270720       7.05224741       1.37364442       0.81348159       0.74961049
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2749.80935446 stress="0.0745829112462855 -0.0023101239039126044 -0.004298336631925968 -0.0023101239039126044 0.05643178626889124 0.004013176435435351 -0.004298336631925968 0.004013176435435351 0.05872152597197604" free_energy=-2749.80935446 pbc="T T T" config_type=quench 
Hf      10.72655370       1.40529399       8.13587616       0.35256953      -0.55588993      -0.54348468
Hf       3.55586197       8.35832653       3.52364976       0.16063561      -0.06204181       0.25699266
Hf       7.29308784      10.99594522       2.25584837      -1.31276570       1.50080719       0.76351959
Hf       6.88353382       7.80249285       0.88630796       0.26191811       1.21271119       0.18125388
Hf       3.72235074       4.14292840       0.79586027       0.01191413      -0.18871557      -0.04425255
Hf       2.78342463       4.15801979       8.62502907       0.64144731      -0.16599929      -1.16696454
Hf       2.11665601       1.50828915       0.03086111       0.45672674      -0.21000560      -0.27932367
Hf       2.82268936       7.37034007       6.69602120       0.84002992       1.75949418       0.39907024
Hf       9.27148972       9.92141232      11.00858666       0.49829071       0.45731379      -0.02376632
Hf       0.65795991       2.58689380       3.05510550       0.56590690      -2.74842764      -0.12197690
Hf       4.18489545       9.88211859       0.09924786      -0.64726350      -1.06272677       0.56687020
Hf       2.31117739       2.11492658       6.04338395       0.62821454      -0.98526321       0.46184885
Hf      10.23090052       5.82580140       1.99588069       0.03958290      -0.57999284       0.47237779
Hf       8.32564125       7.66930114       8.19762347       1.41080743       1.93790636       0.79798416
Hf       3.85193811       1.13919835       2.97125648       1.01173635      -0.00932030       1.08852745
Hf       7.51425996       4.56562246       1.15031041      -0.78242262      -0.83719533       0.88953224
Hf       8.17775802       3.96609642       4.56274598      -0.09893600      -0.28430161       0.02300948
Hf       5.22527647       6.42397967       9.59139699      -1.63428400      -0.45231970      -0.89581987
Hf       0.97346677      10.15901005       6.14698646      -0.27019445      -0.77959491       0.94362343
Hf       2.19944349       5.33317321       3.88225251       0.44925880       1.07250142       0.43278289
Hf       2.11337399       7.33305867       0.66321015       0.33459847       0.38558074       0.58298818
Hf      10.97688561       4.90231300       9.93947338       0.45251006       1.04749267      -1.24120625
Hf      10.78239321       5.76968564       6.76114593      -1.07806640       0.98490079       0.21716548
Hf       7.36613448       0.26834177       8.25557550       1.31851289      -0.02244478      -1.71419633
Hf       9.04148799       8.43264052       4.52873115      -0.04553896      -0.29240445       1.43296337
Hf       9.56045258       2.21981522      11.07857232       0.38375699      -1.34285033      -0.37633595
Hf       9.29557454       0.64380065       5.03862333      -0.22051323       0.32123280       2.60925637
Hf       1.28813757       9.86615172       9.38040145      -0.17984945      -0.38254468       0.82991393
Hf       5.88816473       6.13442889       4.21652286       0.11027068       0.05772591      -0.89243487
Hf       4.40331795      10.46333077       5.97282881      -0.19166369      -0.21546040      -0.09603841
Hf       5.80676400       2.50305767      10.07224690      -0.03255759       0.08237393       1.15265154
Hf       5.78828708       2.68722141       6.32426585      -1.28877303      -0.94273186       0.12027237
O        1.50695893       2.58489814       7.93089405       0.36220700      -0.27167482      -1.19356267
O        1.95910823       1.13035687       3.87030673       0.14255649       0.43760190       0.37055279
O        4.60162673       4.39841970       9.61322867       0.74521672       0.73285773       0.07507606
O       11.05306631      10.41621666       7.92835057       0.61543885       0.84019987      -0.15538114
O        4.41941700       8.67181895       6.76806362      -0.24709504       0.50415394      -0.63291885
O        8.51763604       6.47992481       1.24261215      -0.70953867      -0.82873021       0.57229268
O        9.03250433       0.47979593       9.64663670       0.87303520       0.79689864       0.53282245
O        2.35840913       9.00423514       5.12654777      -0.14746974      -0.33829557      -0.83882668
O        5.55635755       7.46265203       2.59686469       0.70185931      -0.44456107       0.18629382
O        6.84790809       4.68666380       3.13382380      -1.70708975       1.99379012      -0.72238752
O        5.97642705      10.12654793       1.07634375      -0.16453803      -1.11892444       0.16467835
O        0.41787856       6.24301163       0.33370465      -0.36377562       0.09824422       0.88546247
O        6.52711167       5.93229372       0.00239575      -0.29502948       0.23976246       0.05091754
O        3.23464869       0.17811422       1.35006716       0.46930509       0.21574978      -0.49599962
O        9.07234699       4.11465043       2.80867928       1.44071790       1.41570983      -1.83557350
O        4.24078662       1.59160813       5.17364788      -0.01857513       0.38686594      -0.25955549
O        6.65588720       6.80823860       8.32002580      -0.04778451      -0.59392534      -0.17089058
O        6.26898504       0.54491822       9.81448625      -1.44905758       0.52040654       1.08400700
O        3.87523875       6.64535784       4.76370288       0.36071440       0.02490865       0.23434634
O        0.24603324       1.17233870       6.09536898       0.74951156      -0.60693280       0.41599917
O        1.99711405       7.08743007       2.81075825      -0.45778671      -0.28625639      -0.28944348
O       10.22766439       3.18963377       9.25838133      -0.36763084      -1.89028429       0.33150145
O        2.66958232       2.60196364       1.86775828       0.74276111       0.10610363      -0.34933438
O        7.67234023       2.89603613      11.02805647       0.69042656       0.34898819      -0.16714213
O        0.28087668       1.87743659       1.15210792      -0.62090336       0.89230135       0.18842995
O        4.51263232      10.13395600       3.92430109      -0.72433926       0.51208285       0.36656745
O        7.68984359       2.19132377       5.05679236      -0.69657500      -0.45035697       0.76687751
O        5.45731995       8.20841408      10.50941144      -0.75381772       0.26689018       0.90861199
O        9.65135690       4.47648688       5.73636125       1.03117703       1.13999687       0.97952945
O        5.99135493       1.38095625       2.78563611      -0.95268514      -1.85629451      -0.71009986
O        9.91587295       6.18594386       8.74656824      -0.67318523      -0.26511900      -0.33194749
O        2.65094179       0.00967554       6.75649527       0.38952131       1.19730486      -0.58991912
O        0.60077884       0.87641384       9.88981490       0.11585122      -0.27920364       0.02754465
O        1.09291708       5.23114306       8.17996250      -0.35632152      -0.44575845       0.78736826
O        7.36257900       7.29277961       4.76437854       0.02162384      -0.11637904      -0.07677352
O        5.91709215       0.37901969       6.75967620       0.22742704       0.54015715       0.30301986
O       10.38567767       9.92931156       5.05024977      -0.02617175       0.11922771      -0.01123564
O        3.29332736       8.75618702       1.63757750       0.57943675       0.80681828      -1.79437006
O        0.67930076       4.55585507       2.78290014      -0.49737550       1.28466146      -0.43453499
O       10.06214817       1.72778750       3.73364985       1.35509488       1.23355408      -1.02968687
O        3.55130005       6.34324416       8.18826605       0.55348657      -1.07171050       0.51931760
O        9.78855494       7.56327288       6.46075035      -1.41828401      -0.60193627      -0.43162145
O        7.93565690       9.59951527       7.74537920      -0.20567782      -1.84827678       0.12124969
O        1.26181916       6.28038066       5.73022864       0.97771274      -0.19636492      -0.73070064
O        8.30366317       8.45113443      10.16299494      -0.30924275      -0.67461030      -0.62249455
O        8.95791554       1.01439339       7.09478505       0.09770267       0.55373483      -0.15793349
O        1.60820179       8.62243138       7.67231724      -0.05795295       0.32371564      -0.54092143
O        3.47100317       6.08360969       0.13828367       0.07176724      -0.18408856       0.27074437
O        6.43374128       2.66489823       8.22121646       0.21661685      -0.20721783      -1.70137635
O        9.81726443       4.29328270       0.38758882      -0.64515827      -0.18641615       0.51754014
O        1.85038743       3.55921851       4.81164726      -0.57718351       0.14834448      -0.32721135
O        1.96945388       3.73173116      10.42352288      -1.49247814       0.70609757       0.71270746
O        3.86992919       2.29978743      10.49667571      -0.18747815      -1.26084559       0.64975917
O        8.68308239       0.64210844       1.07370096       0.48127455      -0.08179294      -0.05684655
O        5.57727677       3.58762743       0.85877397       0.30816710       0.75573142       0.14905506
O        8.46842986       9.16035806       1.56518842      -1.59612894      -0.01280722       0.39767350
O        0.01944549       9.30652331      10.92671331       0.04218642       0.62379881      -0.97296888
O        3.66805904       4.86965572       2.73215303       0.41404069      -0.37695075      -0.46241966
O        2.54966872       8.50825796      10.27634708       0.42061206      -0.11916319       0.32701612
O        6.34791115       4.52517434       5.60312444       0.03282686      -0.37159872      -0.24574471
O       10.00687935       7.29510505       3.37939475       0.46687775      -0.90835339      -0.58225066
O        8.08111051      10.43500004       4.11922556      -0.28067169      -0.83542499      -0.85957916
O        2.90492481      10.90774733       9.99622203       0.17688625       0.76948746       0.15755066
O        3.85639495       3.35214321       7.01334289       0.02710234      -0.50570179      -0.09966429
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2748.43835541 stress="0.08288766610118795 0.0041411232094293714 0.0030227212325578835 0.0041411232094293714 0.06584398124429304 -0.0022749897187864395 0.0030227212325578835 -0.0022749897187864395 0.06630094942775988" free_energy=-2748.43835541 pbc="T T T" config_type=quench 
Hf      10.93162222       1.21745547       8.06991326       1.70607386      -0.02120439       0.73445960
Hf       3.69989027       8.35996986       3.20153156       2.09330196       1.11397283       0.56767459
Hf       7.35874018      10.94611814       2.33036319      -1.34014459      -0.49709146       2.10613271
Hf       6.84504949       7.81610318       0.98905621      -0.54146190       0.09921087      -0.79659463
Hf       3.49709887       4.39510125       0.96155009       0.32042718      -0.07708886       0.17784463
Hf       2.87653199       4.00458308       8.68523323      -0.97378279       1.06478245      -1.52214770
Hf       2.00062266       1.63779687      11.01797507       0.05598055      -0.30847948      -0.44072231
Hf       3.06344704       7.48721502       6.55908163       0.07917139      -0.87747767       1.30350264
Hf       9.29296608       9.86529812       0.22583479       1.51736051      -0.29661068      -1.90879299
Hf       0.78945152       2.45099811       3.21471125      -0.25326384       0.40626538      -1.14637928
Hf       4.57200932      10.13281005      10.93454146      -0.12265485      -0.54853862       0.36722905
Hf       2.43869290       2.05593035       6.01393892      -0.16471791       0.85171243      -0.23795937
Hf      10.06390936       5.76675429       2.09932037       1.31661844      -1.29493164      -0.76870704
Hf       8.29916934       7.67977007       8.42314881      -0.77317684       0.48205909       0.20570191
Hf       3.94672980       0.97815231       2.98297411       0.52730377       0.56996918       0.17772112
Hf       7.25546544       4.49778441       1.21417390      -0.81911633       0.92002099      -0.76808924
Hf       8.20839798       3.71238797       4.46917610       0.88659880       0.15035916      -0.98412074
Hf       5.14736424       6.53215887       9.53898344      -0.49224000      -0.85712604      -0.56832962
Hf       1.06188337      10.05487349       5.91385667      -0.78406075       0.75637657       0.86033007
Hf       2.21844035       5.48644320       3.94255109      -1.48099357      -1.12327174       0.08121024
Hf       1.96402692       7.75014172       0.62810946       0.59243981      -1.10112297      -1.54910247
Hf       0.14266876       5.50494389       9.89263018      -0.40040200       0.72860106       0.81702759
Hf      10.65508486       6.03813226       6.61628135       0.46766670      -2.71034787      -0.22697779
Hf       7.27400079       0.34227900       8.43086445       2.24175061      -1.27086662      -0.18070849
Hf       8.98380198       8.31172691       4.56113396      -0.32069969       0.35921521       0.42847755
Hf       9.47256613       2.33075039       0.17360495       0.94874774       0.34428206      -0.17366580
Hf       9.27942950       0.65956171       5.28661759       0.46218830      -0.18533020      -1.12643408
Hf       1.17356340       9.26929545       9.22183890      -1.61546037       2.06289687      -0.47877559
Hf       5.84952934       6.00939545       4.22382219       0.22011388       0.72983729      -0.26138535
Hf       4.43245152      10.43556540       5.95405487       0.04860309      -0.03585596      -0.97956644
Hf       5.63023947       2.62635758       9.98447319      -0.00407146       1.95006009       0.66246935
Hf       5.82538176       2.53183303       6.31429408      -0.44715593       0.29553757      -0.98675845
O        1.45992835       2.60487633       7.71131661       0.82687567      -0.65991931      -0.23113822
O        1.95970659       0.89782033       3.90943285       0.24104279       0.65952653      -0.27858166
O        4.78820434       4.48673022       9.35263664      -0.14450817      -0.64346833       0.61126954
O        0.06815172      10.34779836       7.81855302      -0.48394949      -0.51863729      -0.72838164
O        4.57001943       8.78071691       6.94151751      -0.31901591       0.16766599      -0.25436550
O        8.21624690       6.42297056       1.69572647      -0.64661857      -0.52796900      -0.44286667
O        8.73034412       0.16044114      10.04196571      -0.71810089       0.43938833      -0.71866810
O        2.68101516       9.06242731       5.05289977      -0.56386321       0.09689298      -0.63543623
O        5.41534524       7.40987138       2.60143116       0.21229505      -0.19385859       0.30998331
O        6.68237010       4.57873018       3.16861981      -0.22961361       0.36869179      -1.36112747
O        5.99550077       9.80750314       1.20861443       1.24576011       0.29560023       0.43295476
O        0.34787357       6.58290442       0.89029918      -1.13903230      -0.66226306       0.70368075
O        6.25370204       6.00226994       0.11098682       0.51145186       0.21966535       0.25038382
O        3.48806301       0.52683761       0.64530148      -0.34680605      -0.72640371       1.09715181
O        8.80487515       3.87270937       2.40885045       1.16924415       0.04074100       0.26147449
O        4.30360635       1.69213478       4.93263984       0.17053380      -0.65307588      -0.88218346
O        6.76463532       6.53912587       8.40972930      -0.44932651       0.69833008       0.12320037
O        5.74372878       0.63801370      10.04952506       0.30612358      -1.50541600      -1.17415401
O        3.90820504       6.72118854       4.83646661       0.69963974      -0.86803105      -0.80123534
O        0.20138098       0.97541822       5.99358252       0.11209777      -0.04092693       0.40549448
O        2.23655173       7.16716269       2.68587264      -1.09235376      -0.38470697       0.14272551
O       10.35262597       2.31779595       9.60412672      -0.68913240       0.82894089       0.53822627
O        2.73277215       2.60875026       1.82188964       0.61606977       0.48337026       0.53903661
O        7.57278736       2.96971089      10.87703184      -0.13549865      -0.01989808       0.75992044
O        0.39303744       1.99421092       1.10825772      -1.60427829       0.07760490       0.78382598
O        4.66228619      10.18489305       3.91580871      -1.06334516       0.56472011      -0.33182924
O        7.54928057       1.88897328       5.02447641       0.50026124       1.62612945       0.27263944
O        5.54812798       8.35339629      10.30519330      -0.51058285       0.20799245       0.59290504
O        9.71450441       4.57771619       5.52875358      -0.66680776       0.67893553       0.56007344
O        5.82726691       1.13343151       2.48281345       0.28703869      -0.10960228      -0.02307499
O        9.71034503       6.23039685       8.49656510       1.69613822      -0.50244691       0.76798211
O        2.69742911       0.14083515       6.61009998       0.54385641      -0.98237475      -0.23041168
O        1.24035902       0.55953588       9.52745730       0.10496523      -0.12621983       0.93349057
O        0.93159635       5.02501012       8.12249631      -0.66415482       0.77691819       0.20367895
O        7.30886666       7.26947364       4.57252548      -0.97568485      -0.51277179       0.11260632
O        5.93992216       0.46381362       6.68073809      -0.22701991      -0.50270642       1.15929237
O       10.48290310       9.89221776       4.77054070      -0.05305976      -0.29415769       1.24111506
O        3.40848634       9.03106415       1.35224043      -0.06529147       0.31902815       1.34724490
O        0.64729004       4.50055304       2.85379705      -0.07533050       1.26853404      -0.01489601
O       10.02064107       2.03819385       3.99796052       0.10094936      -0.05505356       0.22803914
O        3.47115079       6.18046525       8.06182897       0.54632525       0.46671945       0.03553212
O        9.38007145       7.53285285       6.44291121      -0.31900800       1.49208242      -0.63237671
O        7.79102502       9.60171353       8.02837118      -0.74639244       0.41650793      -0.25412035
O        1.34829742       6.42210052       5.65675581       0.17741935      -0.65254799      -0.61163372
O        8.38013333       8.26107577      10.39198000       0.05221325       0.28602599       0.42469353
O        8.86367345       1.06872807       7.29090257       0.78375928      -0.53937850      -0.43392705
O        1.55116912       8.53119361       7.31076636      -0.11848504       0.29956608      -0.24536376
O        3.33491443       6.39224807       0.09571882      -0.08731806      -0.37524154       0.56758433
O        6.57326743       2.56700747       8.14347039      -0.39092405      -0.98469610       0.88076587
O        9.78736978       4.65426621       0.15112215       0.50978414      -0.82370439      -0.14166225
O        1.92624013       3.51393812       4.72353123      -0.03271603       0.09390767      -0.35348770
O        1.77420240       4.23041220      10.53091690       0.71678556      -0.48499092      -0.23061424
O        3.54460807       2.40202985       9.89603215      -0.21596703       0.64773800      -0.21994102
O        8.93294202       0.58029182       1.42328463      -0.46199259       0.21350118      -0.26419653
O        5.29670632       3.62131226       0.75618223       0.03770045       0.07763798      -0.15527008
O        8.37660274       9.07323558       1.81943125      -0.64971462       0.19703423       0.40472118
O        0.08784168       9.44294394      11.03692605      -0.35528607       0.21027206       0.21836319
O        3.79914691       4.93993784       2.81415445      -0.50679931       0.33649138       0.31488170
O        1.02852199       7.39825405       9.80880038      -0.04187824      -1.27314406      -0.12442913
O        6.45466405       4.41734069       5.46196962       0.21235792      -1.05586793       1.29543083
O       10.00202109       6.88583527       3.81366182       0.61343728      -0.05039515      -1.24305780
O        8.02315826      10.34216358       4.19130220       0.36001533       0.64262792      -0.14346058
O        2.83924859       9.37949098      10.08601584       1.49979929      -0.30912731       0.25703933
O        3.99175582       3.12649048       6.93218186      -1.01502793       0.16039788       0.99991996
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2747.24339149 stress="0.07551501225850368 0.003007147213017178 -0.0020951779076166135 0.003007147213017178 0.06484162667916518 -0.0002423544851167011 -0.0020951779076166135 -0.0002423544851167011 0.060296936914334985" free_energy=-2747.24339149 pbc="T T T" config_type=quench 
Hf      11.02956429       1.23492151       8.22790000       0.20094083      -2.50820712      -1.39545793
Hf       3.49213487       8.43763851       3.32114338       2.34755858       1.15421093      -0.21262449
Hf       7.27131180      10.85585005       2.50888327      -1.42154625       1.74168225      -2.36045347
Hf       6.72590463       7.79697981       0.99366167      -0.23721528       0.36117867       1.43281181
Hf       3.79812614       4.43935821       0.78409154      -0.47407033       0.99243201       0.21813258
Hf       2.72480816       3.90723936       8.53855481       1.54804703       0.28914144       0.95015206
Hf       2.08944812       1.80249536       0.09432340       1.02873016      -0.18306456      -1.24653427
Hf       2.90816984       7.45476056       6.59641601       1.88274445       0.29593967       1.15006991
Hf       9.37992239      10.06093780       0.29181702       0.44868054      -0.93093403       0.36986596
Hf       0.70529594       2.54752699       3.19307050       0.11320447      -0.97568898      -0.49105155
Hf       4.51084803      10.11319762      10.96830515       1.78749898       0.66898749       1.66472434
Hf       2.39574939       2.04387028       5.93855507       1.19555872      -1.46922268       0.28005660
Hf      10.16444157       5.58788455       2.01103195      -2.48483549       1.24276468      -0.04072215
Hf       8.40049995       7.69295488       8.42290111       0.88699962       2.50311602       0.77617911
Hf       3.97537465       1.17120652       2.85915415       1.03974296      -0.83239804      -0.24142091
Hf       7.31732483       4.40412645       1.04653418      -0.74671853       2.00786412       0.31643089
Hf       8.29878925       3.76569067       4.44523035      -1.49029234      -1.53467246      -1.21427792
Hf       5.08366391       6.47539988       9.42282835      -1.01239522      -0.24934924       2.05232285
Hf       0.96602804       9.85480552       6.08013630       0.70879394       2.62693512       1.82935953
Hf       2.12174341       5.51095021       3.86977891       1.19131297      -0.69945550       0.44513594
Hf       2.01059609       7.60618028       0.67345239      -0.58460218       0.43144012      -0.65205447
Hf       0.07108663       5.59388087       9.88711370       2.17813836      -0.69941528       1.40546317
Hf      10.71405922       5.75105444       6.72896782       0.44793364       1.25675505      -0.42112998
Hf       7.40835978       0.26637587       8.40077253       1.05289329       0.76456329      -0.38423823
Hf       8.81424690       8.29735173       4.64386625       1.20567401      -1.99288231      -0.91350237
Hf       9.60154325       2.44101745      10.93512927      -0.59836870      -1.13559845       1.73193766
Hf       9.35864552       0.60244195       5.27480277       0.17344098       1.21013449       0.89936441
Hf       1.12183773       9.56086988       9.57803935      -0.86840912      -0.50661326      -0.80478531
Hf       5.73546899       6.04126166       4.09963157      -0.88664566      -0.45205375      -1.07679062
Hf       4.57998598      10.61785622       5.93740778      -0.23749465      -1.35689179      -0.35532062
Hf       5.51257433       2.48740247       9.89044869       0.14158283       0.41039164      -0.45866362
Hf       5.86975034       2.54114246       6.21464913       0.27177534      -0.32216637       0.50086562
O        1.56740701       2.43065104       7.71696917      -0.80573486       0.12827228       0.23951498
O        2.12944283       1.18959236       3.79400085      -0.83668314       0.72492402       0.21370685
O        4.60188665       4.45388401       9.67582926       0.16088521      -0.31505754      -0.46738854
O       10.97711864      10.24411210       8.14111218       0.22768779       1.15459027       0.02132442
O        4.47656929       8.77663994       6.73679754      -0.76749034       0.29617638      -0.51632867
O        8.24052754       6.38364373       1.36740646       0.12464329      -1.43737117      -0.72341023
O        9.06406976       0.53291091      10.00613749       0.35035559      -0.30617071      -0.69794692
O        2.30180020       8.83880978       4.96126836      -1.03144614       0.18987732       0.65456744
O        5.37843327       7.44919821       2.61728484      -0.20870477       0.06251445       0.11891299
O        6.65331439       4.74848109       2.89249465       0.32735524      -0.38589490       0.50747910
O        5.85895307       9.86039109       1.37304890       1.05745632       0.20743023       0.63389294
O        0.50833914       6.19724962       0.87513537      -0.41598475       0.57086056      -1.00094110
O        5.99815432       5.96950936       0.20443873       0.68706765      -0.81600117      -0.26513219
O        3.52806583       0.46826957       0.97237980      -0.40748087       0.78292720      -0.07387127
O        8.96912323       3.87881511       2.39465076      -0.39144929       0.28079227       0.36408433
O        4.39651822       1.55042414       5.15252395      -0.05656790       0.59020749      -0.64450099
O        6.75549960       6.79257596       8.52841299      -0.09275569      -0.56299641      -0.32004585
O        5.61954972       0.34202431       9.82908469       1.44415218       0.81629758      -0.52003291
O        3.83731579       6.62969430       4.84661321       0.14124207      -0.05962378      -0.44814172
O        0.30613833       0.88949301       6.14868434       0.32176999      -0.23404256      -0.45397762
O        1.99067921       7.23267585       2.79794032      -0.53991638      -1.12925881      -0.42947151
O       10.69485643       2.73706938       9.40042985      -0.66334075       0.41473003       0.21417164
O        2.95303547       2.75029984       1.68742669       0.20068029       0.52983399       0.80792132
O        7.64956286       2.83226949      10.70272179       0.11013210       0.82783408       0.62768345
O        0.40403309       2.03162460       1.22017956      -1.04633458       0.14544815      -0.28132373
O        4.37946849      10.24584463       3.94190719      -0.10696460       0.32577876       0.13315491
O        7.61413095       1.89764571       5.09448840       1.07009845       2.77991535      -0.13973586
O        5.59749033       8.43113491      10.53557190      -0.45596744      -1.81932822      -1.35713700
O        9.63621120       4.56728135       5.65412025       0.04285192      -0.28140353       0.07722124
O        5.93538902       1.32529312       2.83753128      -0.21789122      -1.04474871      -0.60130020
O        9.71276610       6.05767294       8.58295872       0.89692658       0.11245644      -0.28428559
O        2.76025906       0.06064379       6.46514010      -0.54480790      -0.88637081       0.02837012
O        1.35828629       0.49578224       9.82664451      -1.23417352      -0.20374659      -0.11894574
O        1.09668371       5.05709570       8.13627769      -2.39973458       0.63507837      -0.18443315
O        7.06839967       7.29677171       4.65697030       1.62424513       0.99508991       0.69418647
O        6.27109555       0.38492216       6.75193868      -1.65919784       0.12733568      -0.23096943
O       10.29088298       9.84265392       5.21091872      -0.74040411      -0.90297103      -0.66150596
O        3.10411442       9.17762716       1.54735706       0.13329344      -1.67793634       0.74236508
O        0.55309204       4.53025686       2.85674951       0.76032399       0.30709887       0.81656198
O       10.07785491       1.96318164       3.96070012       0.32435551       0.40236177       0.67573535
O        3.66725443       6.08002967       7.97429662      -0.19832814       1.04024169      -0.20944633
O        9.52541798       7.52188274       6.46068504      -0.45281353      -0.58617794       0.02176643
O        7.78761916       9.59612496       7.96449724       0.29138915      -1.50432811       0.05743685
O        1.43032760       6.24573749       5.75029958      -1.71763593      -0.30665037      -0.32781763
O        8.81443672       8.51701803      10.32790991      -1.26077146      -1.10876495      -1.91780334
O        9.05486606       1.01789621       7.25330694       0.02695348      -0.16114119       0.34277376
O        1.53770130       8.70240648       7.60671855       1.52720588      -1.62470924      -1.53210695
O        3.31551360       6.32603181       0.11207134       0.69752788       0.46805884       0.07094825
O        6.55023481       2.63643287       8.07478396      -0.80368716      -0.89843728       1.36415408
O        9.89401372       4.44616881      11.10636956      -0.29772354       0.92095531       0.75330055
O        1.84174066       3.58738674       4.81619951      -0.24843396       0.44533702      -0.84710587
O        1.98877629       4.07616943      10.47874616       0.04300721      -0.95366420       0.67619705
O        3.52521234       2.08297229       9.71148120       0.46565600       1.18709153       0.85227298
O        8.75936984       0.53976040       1.43597104      -0.59210245       0.15810641       0.40241593
O        5.44660932       3.35611510       0.67679749       0.64301493      -0.11682218       0.08272324
O        8.30902893       9.06981095       1.84965656      -0.53176804       0.32656569      -0.29667828
O        0.14605640       9.43046090       0.34472529       0.48436336       0.41680761      -1.13699385
O        3.79569695       5.04357401       2.74504549      -0.92081537       0.06675847       0.27494064
O        1.10876077       7.33153951       9.85697868      -0.93553365       0.64309157       0.43094163
O        6.50988189       4.33832428       5.38670039       0.20226970      -0.36413369      -0.04964621
O        9.80845949       6.86492517       3.60411380      -0.33473881       0.98458604       0.48131312
O        8.05231626      10.51914885       4.20876846       0.73783970      -1.98361493       2.03783272
O        2.97626280       9.29788854      10.20017759      -1.54192830      -1.12792782      -1.21268737
O        3.90063813       2.99268230       7.13653784       0.52590300       0.62493942      -1.22260435
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.28139821 stress="0.07434818056483776 0.004514280352180259 -0.0036371981180765463 0.004514280352180259 0.0744592901002591 -0.003773339406850993 -0.0036371981180765463 -0.003773339406850993 0.05639949580270396" free_energy=-2746.28139821 pbc="T T T" config_type=quench 
Hf      10.96175846       1.37337590       8.05863915      -0.20001390       0.61414803       0.56492913
Hf       3.76466224       8.40688681       3.33098130       1.13417407      -1.15171917      -0.04958291
Hf       7.33121817      10.95088365       2.40739583      -0.60324520       0.26334692       1.48158835
Hf       6.73939578       7.83870749       0.96962883       0.20732460      -1.17541739       0.39732229
Hf       3.50460469       4.32154390       0.65745175      -1.50886284       0.89530928      -0.32017326
Hf       2.69003447       3.99032053       8.50896473      -0.32267722       0.70552238       0.07121883
Hf       2.01752333       1.37133414       0.01509828       0.12642574       0.42940704       1.49921598
Hf       2.98242985       7.45188953       6.50962931       1.55059078      -1.44863442       0.50818645
Hf       9.31971889       9.99328157       0.24462483       0.37442983      -0.11243355       1.13753079
Hf       0.78944875       2.54338194       3.02899603       0.16828204      -0.30272313      -0.18559920
Hf       4.58718935      10.01038940      11.03167581      -1.02775544       1.31333454      -0.22304982
Hf       2.49787229       2.04245375       5.82046585      -0.66302614       0.03394817       0.61923216
Hf       9.94454323       5.60169892       1.98685793      -0.14989976      -0.21467639      -2.22681189
Hf       8.30395130       7.68381616       8.40454860       0.92685201       2.15910538       0.33424408
Hf       4.09114664       1.21632640       3.03325116      -0.69698909      -0.29185883      -1.99876253
Hf       6.99235570       4.40313901       1.22042492      -0.43472222       1.29722233       0.76596496
Hf       8.36854777       3.84865576       4.41814520      -1.44165139      -1.52752971       0.17411000
Hf       5.15458304       6.40919773       9.45357827      -1.53037838      -0.92082032       0.57218037
Hf       1.01909715      10.07297010       6.10899230       0.75301206       0.10957809       0.72694832
Hf       2.13810560       5.41406544       3.77313307      -0.30818001      -0.24231289       0.75517836
Hf       1.90249886       7.64838103       0.76508013       0.41799371       0.12146057      -0.37363027
Hf       0.10098672       5.58354667       9.94843871       0.55795259      -1.44356439       1.66422230
Hf      10.75989486       5.83695699       6.73954839       0.45168332      -0.96301816       0.13444852
Hf       7.47737988       0.44362827       8.44351421       0.85660311      -2.41643772      -0.66241153
Hf       9.13470743       8.24146490       4.67615565      -2.03436279       1.98856964       0.62166089
Hf       9.52295269       2.41121932      10.98882905       0.99597394       0.51957678       0.70039820
Hf       9.28670917       0.76006415       5.17874028       0.38721084      -0.64086411       1.14249490
Hf       0.99546451       9.35966384       9.41360166      -0.27125999       1.21259840      -0.47603368
Hf       6.06243323       6.14828036       4.45892332       0.01526754       0.03728426      -1.07890432
Hf       4.60634904      10.40686713       5.85848711      -0.94175309      -0.70903745       2.50240151
Hf       5.47155785       2.48742313      10.12670876       0.33389765      -1.21988163      -0.54763388
Hf       5.88282807       2.61902826       6.32119310      -0.70018305       0.51908267      -0.82887033
O        1.51385106       2.60228920       7.49380293      -1.26911782      -0.43597130       2.06396140
O        2.09674090       1.19413862       3.86448724      -0.75873916      -0.37073145      -0.39313002
O        4.59127287       4.26974614       9.70096184      -1.05346099      -0.18033854      -0.46779293
O       11.07884201      10.26015250       7.89631697       0.55732293       0.74448788      -0.55454398
O        4.60997360       8.65131892       6.75827301       0.08655840       0.85344758      -0.47897369
O        8.14046851       6.21658881       0.95167473      -0.72644515      -0.27526392       1.50062603
O        8.89352078       0.29106449       9.98304689      -0.50532400       0.72148980      -1.00120558
O        2.57371899       8.85279865       5.05983123      -0.43966874       0.60317938      -0.68463462
O        5.60079489       7.34424914       2.77919071       0.44267809       0.93983141      -1.18738084
O        6.50875560       4.52861053       3.22087064       1.02392211       1.34484817      -1.04288597
O        6.10468974       9.81023956       1.15833905      -0.28177972       0.47476649       0.85196414
O        0.22765462       6.45948844       0.84875044       0.35823651       0.23221762      -0.01846825
O        5.71449935       5.85407437       0.18631725       1.55404220      -0.55010070       1.08510608
O        3.59544859       0.23375280       1.19863755      -0.47234097       1.07592300      -0.89664870
O        8.79563669       3.90309619       2.37280841      -0.15784843       0.78878837       0.31615185
O        4.33152044       2.08655764       4.82932490       1.47427448      -0.71764122       1.20916094
O        6.87059915       6.43566386       8.45117431      -0.74743754       0.75863795       0.28759515
O        5.93945232       0.30765593      10.04080976      -0.19025327       1.06657391      -0.94013382
O        4.19540349       6.59142335       4.77087936      -2.07232639       0.08502295       0.56823331
O        0.35476737       1.01681591       6.06458440      -0.40933492      -1.42708217      -0.62575034
O        2.13943748       7.37092687       2.81964416      -1.10966139      -1.51268381       0.15022549
O       10.03907545       2.78470853       9.19285306       0.33172644      -0.59867007      -0.14529105
O        2.58401033       2.66216481       1.66957078       0.20205036      -0.44510240      -0.02529663
O        7.57276225       3.01333894      10.95547600      -0.93192314      -0.23072844       0.13093430
O        0.18357461       1.94233441       1.23681598      -0.18026024      -0.07943489      -0.82106670
O        4.45793876      10.30378755       3.88321974       0.22835465       0.65741747      -0.53130642
O        7.70188522       2.12699177       5.12628719      -0.10205858       0.13363111       0.14580192
O        5.42225681       8.19963247      10.37349087      -0.03553533       0.34322623       0.14332815
O        9.59286039       4.58027244       5.79176958       0.79708639       0.59103762      -0.30008843
O        5.99754742       1.38647951       2.81673925       1.07255597      -1.79261883      -0.75937639
O        9.80520136       6.22867365       8.76930551      -0.63102321       0.77200766      -1.20673582
O        2.86078194       0.08351013       6.51239904       0.62768805      -0.56921493      -0.84136763
O        0.58974221       0.75218712       9.83693062       1.41544382      -0.16514222       0.34700190
O        0.94087568       4.99920432       8.12230859      -0.85301070       0.96979539       0.67996177
O        7.24157732       7.65384165       4.92719644       0.71267815      -0.76749254       0.19554675
O        5.92263740       0.55105783       6.70441050       0.21823058      -0.03069834       0.00593685
O       10.50398604       9.79801410       5.03734698      -0.31609548       0.05530709      -0.27776920
O        3.51780127       8.84393095       1.46307807      -0.01199065      -0.04086606      -1.11813471
O        0.40506485       4.69759403       2.94437527       1.11801937      -0.88807430       0.44211911
O       10.05546952       2.02577179       3.93789553       0.64141504       0.76862504      -0.05934877
O        3.45696110       6.12150722       8.20918182       0.95406792       0.08536287      -0.68458112
O        9.67758145       7.52568969       6.49080739      -0.47814866      -0.23963022       0.24910586
O        7.88262811       9.66069155       7.76541549      -0.50297030       0.02444123       1.27384734
O        1.41019546       6.12522631       5.72808624      -0.15003769       0.64866193      -0.68038272
O        8.39736722       8.57379401      10.35744380      -0.42487235      -1.38273168      -1.34318505
O        8.99634445       1.26831143       7.24715356      -0.01003778      -1.39096972      -0.42730960
O        1.75329474       8.53337099       7.42872184      -1.77104859       1.53013892       1.21639812
O        3.09067248       6.32830194       0.04648965      -0.44403815      -0.16831235       0.12318779
O        6.38839581       2.64622304       8.21471186       0.08068515      -1.25849853       1.17955093
O       10.06831299       4.38930053       0.15114936       0.22072749       0.05549934      -0.31786682
O        2.05479229       3.55914320       4.67058596      -1.11430593       1.89025733      -1.64170393
O        1.75374203       3.86962641      10.44811064       1.27869373       0.14234837      -0.52368741
O        3.51841840       1.77207789       9.95307138       0.74445137       1.23845156      -0.05914033
O        8.79480519       0.61173417       1.41613713      -0.39692820      -0.51782337      -0.43097426
O        5.12713090       3.23946074       0.94979281       1.74600276      -0.20205635      -1.14727383
O        8.19956038       9.08734163       1.89599382       1.17300357      -0.35493129      -0.71275638
O        0.15653734       9.54315348       0.33266211      -0.48078340      -0.31064170      -1.30942505
O        3.48193518       4.98661020       2.44076776      -0.53030057       0.53233990       1.30348412
O        0.93871230       7.49261288       9.83459207       0.06674844      -0.76571752       0.41952638
O        6.71991863       4.45738872       5.57552624      -0.47768501       0.02264586       0.96392239
O        9.64392372       6.87708076       3.48454219       0.42216689      -0.55687265      -0.01941486
O        8.08506529      10.45484339       4.27007114       0.39623623       0.69069378      -0.44454939
O        2.70675165       9.75940648      10.12454382       1.01139425       0.02957179       0.31402240
O        3.75840311       3.19070719       7.03319002       2.65761783      -0.08319870      -0.44913200
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2745.49009904 stress="0.07357551208127079 0.001748982867195262 0.0009114603977124767 0.001748982867195262 0.060445866955444225 -0.004215466511193771 0.0009114603977124767 -0.004215466511193771 0.05484209467875416" free_energy=-2745.49009904 pbc="T T T" config_type=quench 
Hf      10.83202647       1.24311376       8.17580823       0.99351099       1.82382881       1.33563733
Hf       3.72490922       8.32098926       3.28134949       0.53514997      -2.24540486       0.64458164
Hf       7.30816334      10.79512595       2.57871432      -1.03450100       0.59587993      -1.81835582
Hf       6.89477261       7.93356994       0.73777939       0.84031683      -0.85073560       0.60893766
Hf       3.69137368       4.56248485       1.16605758      -2.18911886       0.35225737       0.25138844
Hf       2.95069937       3.89565202       8.48356946      -1.75947723       1.54124255       0.87445177
Hf       2.13572950       1.87420068       0.03158264      -1.98151525      -0.35447812      -0.77561030
Hf       3.00487566       7.49143950       6.51326587      -0.59108406      -1.88866894       1.43603710
Hf       9.30389175      10.10975611       0.28822300       0.62387256      -2.00163730       0.66872625
Hf       0.68074316       2.74746745       3.24890447       0.03562556      -1.61945937      -0.71823158
Hf       4.48172590      10.03914165      10.98442631       1.42457825       0.14436919       0.67993754
Hf       2.42715299       1.93659866       5.92206048      -2.04454976       1.60404839      -0.20619355
Hf      10.12147874       5.82379707       2.15915877       0.47010497       0.07909655      -3.16063778
Hf       8.30780278       7.77463762       8.26447386      -0.53920578       0.84414948       0.94928123
Hf       3.93091398       1.08926008       2.98094313      -1.30733624      -0.43805442      -0.98195855
Hf       7.28445684       4.62059749       1.02157565       1.95311293       1.10380659      -1.79934118
Hf       8.42345504       3.71091135       4.35758049       0.01519317      -0.81790707       1.24632403
Hf       5.23809606       6.34227182       9.28031776      -1.74268769       0.40639050       1.44961744
Hf       0.81160255       9.90741967       6.17667907       0.26055575      -0.17381645      -1.81454743
Hf       2.09563994       5.43267999       4.13574048      -0.08003153       1.57217949       0.34585413
Hf       2.00776837       7.69497498       0.57344200       0.45294719      -1.09189892      -0.22088348
Hf       0.19336200       5.53765793       9.89204960      -0.45200045      -1.09498878       1.27408616
Hf      10.57278921       5.96425712       6.73543810       1.85162587      -1.13381171       0.15105160
Hf       7.38713078       0.26942652       8.43671104      -2.30613659      -1.04156893      -0.41939926
Hf       8.84713766       8.32052686       4.46028897      -0.94162851       0.72585612       0.61447587
Hf       9.66444740       2.31311752      11.07788055      -1.00901297       2.76988242      -1.40691374
Hf       9.32314597       0.54137519       5.26800527      -0.04744581       1.01624091      -0.19362705
Hf       0.98894191       9.39308054       9.35150458       0.72957952       0.07393793       0.92736743
Hf       5.91784501       5.93352009       4.17802020      -1.39909415       0.36063773       0.29968913
Hf       4.39337850      10.31096615       5.87311466       0.87462313       0.00623519       1.10159314
Hf       5.64168697       2.54892475      10.13600809       0.64720870      -0.77521343      -2.10319533
Hf       5.78860241       2.44745196       6.21607754       0.85376800       0.17851774       0.31523666
O        1.39320226       2.63671111       7.56509704       1.24340173      -1.68404688       0.32759142
O        1.87517668       1.24737523       3.96208332       0.22444808       0.22473214      -0.70085160
O        4.82635445       4.34810455       9.44066337       0.20659130       0.40097051      -0.98658641
O       10.86411128      10.22443380       8.01361734       0.02360525       0.35139833      -1.04689362
O        4.55777953       8.62675293       6.86176667      -0.13082070       1.45373909      -0.54887180
O        8.35947281       6.43012250       1.27310794       0.02889496      -0.59811294       0.41914513
O        9.25762891       0.35593565       9.97243422      -1.35155703       1.05694197      -0.93759464
O        2.39382448       8.78536413       5.16690214       0.72988977       1.63482305      -1.31714391
O        5.60720829       7.31266839       2.74713868      -1.75959222       0.97079929      -1.22146308
O        6.91821609       4.82431924       2.85727011      -0.93304954      -0.99544533       2.15112446
O        6.07249320       9.84185008       1.18072433       0.92528417      -0.15777478       0.69008102
O        0.39189904       6.44519834       0.74664198      -0.01870472       0.32614303       1.07853301
O        6.31158588       6.02522692      11.05259414      -0.02794039      -0.18617056       0.15300711
O        3.55890572       0.41722478       1.00757334      -0.85061278       0.74854929      -0.41336887
O        9.20394856       4.06971326       2.53572350       0.06794249      -0.04485586       0.12755064
O        4.18673706       1.83750230       4.90046640       1.72338400      -0.84458766       0.04219742
O        6.80825326       6.56910627       8.24505059       0.64334457       0.19040979      -0.39490768
O        5.76184649       0.40880849       9.97534580       0.23936690       0.10418473       0.01506222
O        4.00122243       6.51830929       4.92915878      -0.68688441       0.71593941       0.41080461
O        0.08918346       0.77509511       6.02652671       0.15575295       0.39044923       1.71267259
O        2.04739565       7.29626055       3.04955803       0.46860962      -0.87294209      -1.71012123
O       10.15513646       2.86312615       9.24551175       0.33549898      -2.82521015      -0.51794740
O        2.72584770       2.73159533       1.85142342       0.67063177       0.47375343      -0.41217020
O        7.59451541       2.89994637      11.01468484      -0.20782785      -0.17794275       0.08933891
O        0.17816242       2.13554956       1.03789418       1.62957269      -0.41183885       1.20018962
O        4.34440557      10.15413557       3.84939141      -0.01176819       1.43134045       0.79662553
O        7.79987328       1.90987073       5.08672166      -0.88020825       1.01995697      -0.34807826
O        5.40591362       8.24301816      10.41217324       0.01664936      -0.06836624      -0.64087383
O        9.74026345       4.46491631       5.66143790      -0.85140701       1.14527954      -0.20002521
O        5.78244614       1.08162120       2.70477031       1.30657769       0.00357873      -0.00746316
O        9.89036872       6.49702564       8.80952037      -0.61993718       0.13622410      -1.75798651
O        2.60387134      11.04502312       6.37197487       0.62990016       0.27153724       0.72717484
O        1.04214587       0.66351816       9.67661277       0.53151799       0.29186366       0.22044290
O        0.87551991       5.10985947       7.97474692      -0.65332616       0.53748848       0.70753928
O        7.23402029       7.19960860       4.67582754       0.67227443      -0.01749522       0.61504737
O        5.95806253       0.36338693       6.61054250      -1.56679585      -0.35371990      -0.40525111
O       10.35648112       9.76568571       4.85035685      -0.00769222       0.35588133       1.11189862
O        3.53328675       8.86367267       1.47438495      -0.66908674       0.14575595      -0.84987216
O        0.77203292       4.74574290       2.82753996      -0.29125151      -0.18972101       0.15441245
O       10.08077226       2.07943925       4.01687552      -0.24331803      -0.20111740       0.44674909
O        3.55072113       6.08865667       8.02653301       0.39121985      -0.33208195       0.17784937
O        9.21134087       7.70703505       6.44164975       0.97856833      -1.04743415       0.34614424
O        7.33925248       9.47984958       7.86674199       1.18115802       0.93008417       1.15388867
O        1.09661629       6.41629013       5.66858840       0.29780506      -0.55622211      -0.17418370
O        8.44698149       8.50447890      10.45873686      -1.13961677       0.61983662      -0.59267277
O        8.78621329       0.92060125       7.31870437       2.19467675      -0.11028158      -1.58173867
O        1.40048860       8.48057235       7.41147240       0.41002380       0.07014013       1.37520029
O        3.28538102       6.27900024       0.03464684       0.10159777      -0.70737807       1.74365132
O        6.38287566       2.31436199       8.16544348       0.25660668      -0.02183566       0.68543403
O       10.00850903       4.47588619      11.09511600      -0.53508241      -0.11966990       0.83259309
O        1.66638063       3.58628655       4.95670089       0.02209744       0.22363379      -1.10701912
O        1.74313692       3.88581265      10.37321951       0.96771111       0.13830659       0.09804076
O        3.60079658       2.31340431       9.89243491       0.34108736      -0.71425038      -0.36377325
O        8.75160677       0.60655335       1.53487380      -0.49058101      -0.65731698      -0.13917915
O        5.31738761       3.73166729       0.65451384       0.46373439      -0.24641703       1.86283377
O        8.39507255       9.03929273       2.00728931      -0.67616934       0.79638507      -0.19000313
O        0.04742134       9.64584541       0.06167078       0.20157985      -0.69042007      -0.08887804
O        3.73867505       4.87803746       3.11153227       0.85671452      -0.23183849      -1.95332518
O        1.16940712       7.45825973       9.84032059      -0.48006114       0.07645381      -0.07525212
O        6.47619195       4.26199518       5.37113094       0.53628433      -1.12505153      -0.10092234
O        9.99797378       7.11931017       3.60666361       0.73088967      -1.26903180      -0.53777974
O        7.85657373      10.22131829       4.36441742       0.74877276       0.82336138       0.68810252
O        2.81399139       9.32649584      10.21034497      -0.75026679       0.37391130      -0.40345256
O        3.98329266       3.14470049       6.95138031      -0.45705586      -0.64618826       0.00934462
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2745.67235621 stress="0.08499865061194133 0.0033553561637391237 -0.0016476576587928704 0.0033553561637391237 0.06639775685709469 -0.006155295310123652 -0.0016476576587928704 -0.006155295310123652 0.06082453766635315" free_energy=-2745.67235621 pbc="T T T" config_type=quench 
Hf      11.00701663       1.34900518       8.32180643       0.61857110      -1.68469819      -0.54301821
Hf       3.79944247       8.38128939       3.13585523      -1.34256854       0.39947492      -1.20053686
Hf       7.29356546      11.07701262       2.46812282       0.28934480      -0.05204673      -0.84783155
Hf       6.81671465       7.90529385       0.90138191      -0.21528857      -0.61605596       0.44408111
Hf       3.49963169       4.45895842       1.04229482       2.08515920       1.35087241      -0.10889028
Hf       2.83562436       4.05227311       8.59759614       1.75996349      -0.46670749      -0.61768581
Hf       2.12944405       1.82461018      10.98592158      -1.20743957      -1.62458826      -0.88509640
Hf       3.07156110       7.33297014       6.50104207      -1.38427019      -1.05178067       0.46345896
Hf       9.34988634       9.65355550       0.13047562      -0.59255640       2.38136198       0.46806305
Hf       0.81097109       2.51644907       3.00984244      -0.16582273      -0.02001263       1.59789708
Hf       4.52696163      10.24345998      11.08363318       0.04203450      -1.76901613      -1.60505211
Hf       2.37767778       2.03391439       5.95797501      -0.67555110       0.79073248      -1.11784369
Hf      10.25723037       5.74999402       2.06932742      -1.99526224      -0.56130789      -0.45438638
Hf       8.20498901       7.70351456       8.40375242      -0.69731945      -1.48925651      -0.36121904
Hf       3.89394715       1.12743474       2.84312096       1.00099693       1.21794634       1.07666109
Hf       7.22696965       4.65382158       1.11544742       0.53522442       0.03003290       1.43033432
Hf       8.19302024       3.83914606       4.52058333      -1.06683003      -0.41618266      -0.83223233
Hf       4.94194050       6.51541426       9.59619105       0.73667272      -1.00192885       0.45904474
Hf       1.04701479      10.06432455       5.96085571      -0.79885400       0.21404489      -0.13124999
Hf       2.14729552       5.50873584       3.88076912      -0.84443720      -0.44849958       0.83857984
Hf       1.84048208       7.85739834       0.61298709       1.30827809      -0.82208996      -1.04475655
Hf       0.14209540       5.39412190       9.95418978      -0.09205042       2.11195287       2.39760064
Hf      10.66323924       5.82127625       6.90134630       0.35618150      -1.00760076      -2.90811133
Hf       7.37679824       0.20332488       8.33459692       1.79126688      -0.59075923      -0.27465932
Hf       9.00101655       8.19074111       4.60470026       0.20240707      -1.16291107      -0.70684899
Hf       9.52559014       2.53936884       0.57262794      -0.13429864      -0.41823579      -1.22039215
Hf       9.37445989       0.71784096       5.12465362       0.69224772      -0.76577042       1.24558730
Hf       1.23481899       9.24095861       9.13686126      -0.19690504       0.82045345       1.63076169
Hf       5.69789702       5.89250727       4.08542256       1.91118585      -1.13732542       0.08990955
Hf       4.49811385      10.31938299       5.72648956      -0.97930249      -1.03728497       1.15035326
Hf       5.72976313       2.51765955      10.13496144      -0.45595582       1.91734440      -1.14566001
Hf       5.67610977       2.39275829       6.34558126       1.48865241       2.29167265      -1.26975929
O        1.54939005       2.49106302       7.91024142       0.45399024      -0.67436643      -1.22586915
O        2.01195730       1.06841962       3.75015587       0.46062835      -0.33297524      -0.08879993
O        4.69569688       4.41932003       9.45162770       0.63668572       1.09816997       0.76943773
O        0.16902349      10.45906864       7.80072233       0.53811284      -1.09287390      -0.10867900
O        4.55530059       8.49594065       6.68205698       1.11617318       3.59199382      -0.73409624
O        8.40334133       6.35338765       1.50440856      -1.82979359       0.50385807      -0.16502497
O        8.69741404      10.87151313       9.74278049       0.12229987      -0.67758528       0.43362544
O        2.49341901       8.92241077       4.81890683       0.93429450       0.53660212       0.53420560
O        5.51817301       7.41487459       2.56201747      -0.44306214       0.22845385       0.39409853
O        6.61624181       4.48104457       3.01520909       0.92749655       0.67736471      -0.51881276
O        5.96049972       9.97348365       1.27949658       1.98803497       0.67360150       1.36907503
O        0.19148107       6.66093995       0.68206517      -0.05333189      -0.78250513       0.25017507
O        6.33153430       6.03149204       0.03497573      -0.93775313       0.84644529       0.13207299
O        3.36038878       0.53996522       0.83351465      -0.05645590       1.17312728       0.64235363
O        9.11638112       3.93255599       2.58228835      -0.46825404       0.04065192      -0.58189616
O        4.23617427       1.98218761       4.85507549       0.09424064      -1.92059734       0.05204316
O        6.68768788       6.57746191       8.62492032      -0.87272471       0.62479428      -0.53757648
O        5.78972215       0.54888756      10.01161576      -0.06788173      -1.04353119       0.04608051
O        4.02390739       6.64302439       4.84582903      -1.41351813       0.15296050      -0.69284887
O        0.37449487       1.11835045       5.92849399       0.83462850      -0.78510921       0.85364574
O        2.12172120       7.18156253       2.58951792       0.70994274       0.53921239       0.89200248
O       10.17215965       2.29688918       9.82426775       0.11152827       0.19553793      -0.32799899
O        2.77899889       2.79236786       1.95134727      -0.49226754      -1.00144909      -1.21855294
O        7.56175194       2.98223680       0.00823624      -0.17141377      -0.31531074      -0.27535902
O        0.25357238       1.98153405       1.11716618       1.93390081       0.50830076       0.44077968
O        4.58245093      10.34381181       3.60429996      -0.65816130      -0.65794348       1.77611389
O        7.64997072       1.97317696       5.00864593       0.94110339       0.48782474       0.38597618
O        5.33128429       8.40982549      10.63306013       0.31383527      -1.59384410      -1.20945567
O        9.58283952       4.54918563       5.77237430       0.54413396       0.56750549       0.89836838
O        5.90475750       1.45298101       2.65107330       0.24925010      -2.03163588      -0.61559945
O        9.84845409       6.26054131       8.77078101       0.38882195      -0.04008976      -0.75834952
O        2.81440059       0.02081914       6.45428063       0.77110857      -0.04083273      -0.67067448
O        1.21945780       0.46701588       9.76849266       0.10595658       1.29952102       0.39573064
O        0.83850964       4.75564702       8.17086610      -0.72319344       1.58279246       0.14913505
O        7.25001827       6.89035942       4.70096523       1.21886530       1.45354702      -0.53705491
O        5.77634252       0.34224679       6.73115198      -0.08870531      -0.40184976      -0.38130317
O       10.45947717       9.84809121       4.86377580       0.59093805      -0.48154149       1.18946367
O        3.41439514       9.13533100       1.30079999      -0.64491660      -1.34605807       3.67195270
O        0.76964083       4.62676153       2.66329676       0.62587263      -0.16334073      -0.02790188
O       10.14325844       1.86699165       3.77373920       0.70502513       0.45992037      -0.27079480
O        3.41507180       6.17672939       8.11856707       0.49638898      -0.20542932       0.11767691
O        9.44766147       7.37892775       6.35300544       0.16214952       0.66808498       1.01065967
O        7.52831637       9.32634123       7.71611168      -0.39156874       1.99831879       0.03597635
O        1.38184040       6.16377839       5.68734056      -0.38912084      -0.03846267       0.41717050
O        8.11295240       8.28411261      10.29901804       1.35716486       0.50154143       1.50010547
O        9.10004126       0.79495601       7.19296016      -0.89964768       0.48376745       0.53979135
O        1.62161318       8.38804946       7.36589722      -0.68844401       1.54181363      -1.04289094
O        3.24567855       6.31775336       0.27984636       0.76569839       0.57212639      -0.31539927
O        6.61499889       2.35791918       8.28032344      -0.45393732      -0.74850244      -0.11373042
O        9.86335910       4.57840651       0.22295886       1.20000432      -0.55232547      -0.99438524
O        1.84784339       3.51714527       4.64637674       0.00468645      -0.02667382       0.61387014
O        2.07201840       4.18994954      10.49427640      -1.86156391      -1.01046519       0.85986594
O        3.56256827       2.30061471       9.71406978       0.33884281      -0.57535974       1.05676999
O        8.91537291       0.58717218       1.21378448      -1.80968952      -0.95119704       0.93807655
O        5.31470207       3.68700448       0.86300211      -1.21997777      -0.07893832      -1.07212144
O        8.29368274       9.06429535       1.88603171       0.20958879       0.65271171      -1.38327592
O        0.21739062       9.34804885       0.03199706      -1.24513799      -0.37572823      -0.58291338
O        3.83685372       5.03994456       2.95201704      -0.12986192      -0.15359971      -0.60981981
O        1.26182127       7.29558989       9.79411252      -0.95119105      -0.53535315      -0.94702715
O        6.39048766       4.23688159       5.43790013      -0.21050546      -0.36146542       0.59757021
O       10.19621492       6.91003694       3.63848740      -1.09453979       1.73627712       1.07624284
O        8.17861806      10.41143937       4.26953321      -1.64550494      -0.08391441      -1.34465942
O        2.84608841       9.27131600      10.18455694       0.32921197       0.62438383      -1.26167829
O        4.05532086       3.21234072       7.02533754      -2.24195430      -0.32218647       0.55733530
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2737.3692468 stress="0.07365537838211351 0.0005502260291127074 0.005988537022347243 0.0005502260291127074 0.06450089657306277 -0.01659554221102263 0.005988537022347243 -0.01659554221102263 0.07619227180399511" free_energy=-2737.3692468 pbc="T T T" config_type=quench 
Hf      10.52239287       1.12990780       8.71422141       0.42267627      -0.45924217       1.04769528
Hf       4.04347739       8.68951035       2.93383135       0.28788715      -1.10349403      -0.63523648
Hf       7.15019871      10.67071818       2.77481396       0.75188752      -1.36373224      -2.29665670
Hf       7.00898890       7.87923358       0.78711297      -0.65487390       0.90183600      -0.26573211
Hf       3.23784950       4.38991055       1.09283233       2.17437285       1.44210142      -1.60233047
Hf       2.79988634       3.96893214       8.65034925      -0.39439110      -0.80367759       0.42442958
Hf       1.86031411       1.82339969      11.00730397       0.07133224      -0.92396091       0.16179483
Hf       3.10004056       7.53410265       6.40226283       1.27070746       0.60705407       0.02950341
Hf       9.70644533      10.26396211       0.03453921       1.39313911      -2.28790140       0.39386760
Hf       0.60290458       2.28872225       3.39158900       0.28550441      -1.49263626       0.78013728
Hf       4.63447184      10.13286948      10.86982703      -1.70193259      -3.35736511      -0.68910361
Hf       2.54143548       2.08411857       6.25234739      -2.90135126      -3.89069410      -2.63964021
Hf      10.19361879       5.50399732       1.93347304      -0.66163020       0.79797885      -0.65248046
Hf       8.11297928       7.84680234       7.34076009      -1.53118413      -2.83572260       1.47469393
Hf       4.41859760       1.50696215       2.43770623      -1.10320966       0.18235780       0.82028852
Hf       7.03071418       4.55476910       1.35854065      -0.82390429       0.82691392      -2.38062188
Hf       8.41035276       3.72949591       4.39514413      -1.28141027      -2.98038364       0.73024775
Hf       5.03937075       6.44647346       9.47375729       1.31634126       1.27701236       0.73861931
Hf       1.13595455      10.12698734       5.54581308       4.11650837       1.19664611       0.86294741
Hf       2.09214499       5.41837289       3.94399605       0.61367818       0.30065926      -0.22817728
Hf       1.78464734       7.68395989       0.64678254       0.24555136       0.28375696       0.22644839
Hf       0.02599674       5.53042046       9.95484378      -0.93627065      -1.08975434      -3.84249097
Hf      10.72297834       5.85768494       6.58650455       1.20296234       1.49566534       2.87553622
Hf       7.25163806       0.18605911       8.56097030      -0.81212840       3.40404226      -1.16903531
Hf       8.99423926       8.34627334       4.17087515       0.21651275       0.46072754       0.27014006
Hf       9.53656980       2.52462222       0.38964724      -1.75255881      -0.92546611      -0.30482317
Hf       9.39653949       0.33300611       5.71788666      -1.02442039       0.14457317      -0.54475006
Hf       1.12376952       9.33676518       9.14158601      -0.18510383      -0.89456488      -0.27519064
Hf       5.88769888       6.06986896       4.54892972      -0.76668242       0.98109596       0.58646511
Hf       4.67457174      10.58243065       5.76423191      -1.03413162       0.04170714       0.33667671
Hf       5.51142483       2.36625217      10.32586260       1.65495208       2.51422511      -2.40679768
Hf       5.82576263       2.60192866       6.26231172      -0.17552539      -1.14044375       2.23319972
O        1.60780859       2.37663091       7.97511291       0.04811311       0.08895049      -0.15616898
O        1.67390655       0.86697744       4.52100319      -1.28308812       0.14475746      -0.97299512
O        4.54476534       4.45742315       9.93814671      -0.46127420      -0.10578021      -1.56283169
O       10.33724878       9.95366573       8.99283474      -0.57416145       0.92046222       1.52756956
O        4.84599431       8.74153659       6.35314095      -1.57022177      -0.64225156       0.10275974
O        8.22164309       6.26943933       1.27334786       0.39146201      -2.13859235       0.93782162
O        8.95999951       0.82491575      10.26174530       0.69506497       0.68557287      -1.97892598
O        2.70199946       9.11737912       4.60140292       0.49394164      -0.66667728      -0.73460689
O        5.44694099       7.32494950       3.10246508      -0.68018886       1.31121390      -1.40337763
O        6.76778604       4.57593867       3.33335362       1.37532360       0.62805051      -0.63535398
O        5.83917625       9.61161932       1.31330692       0.88526360       0.06346285       1.37544804
O        0.45056839       6.08063691       0.66643085      -0.30777406       0.83674270       1.86000391
O        5.77756533       6.04217724       0.50459307       1.84476073      -0.63821872      -0.18141574
O        3.67000339       0.34376906       0.95504183      -0.21945764       1.96247567       1.13602714
O        8.96467350       3.33467795       2.43792216      -0.45681565       2.39894878       0.66775265
O        4.46573281       1.59684104       4.86326552       0.66117647       0.96179654      -0.22260194
O        6.63846070       6.82262289       8.35838817       0.04288532      -0.16138165      -0.06700142
O        5.89815194       0.46503154      10.21764530       1.08928941      -1.45820550      -0.94446138
O        3.97227168       6.36657612       4.98514914      -1.16953007      -0.20319778       0.70745793
O       11.06197410       0.08460521       7.09318325       0.56200601       0.94966263      -3.61318578
O        2.40381414       6.89458678       2.63032026      -1.42776385       1.30623509       0.52855003
O       10.58850417       2.96305678       9.88588733       1.00093239      -3.54419303      -2.56654320
O        2.42603569       2.52613327       1.84300824       0.50172541      -0.22917618      -0.25982532
O        7.50557043       3.01992040      11.08662529      -1.14268486       1.37921228       1.51720921
O        0.00203710       1.71777264       1.37288795       1.05147852       0.30238946      -0.01429702
O        5.13622775      10.36224674       3.70592925      -0.73735981      -0.39910205      -0.06235775
O        7.67018839       2.22053298       5.53296472       0.83042028       0.58205465      -1.93825098
O        5.63221059       8.41566965      10.26137820      -0.17399505      -1.10248680      -0.03099995
O        9.81053269       4.54689851       5.56622269      -1.41440752      -0.17610021      -1.30124777
O        6.21110843       1.20437819       2.07603328       0.63220825      -0.14322251       0.71102289
O        9.58952461       6.32823485       8.37518765       1.72346439      -0.50972321      -0.61367386
O        2.92170841      11.01248091       6.54450562      -0.00185887       1.60440192      -0.08722379
O        0.92815350       0.37114266      10.01042805      -0.15489017       0.60348943      -0.10800432
O        0.97065815       4.90018493       8.11992473      -0.30784808       1.17879902       0.96220292
O        7.28849804       7.26734902       5.36534799       1.37529054       0.40939513      -0.03425055
O        5.75341665       0.57671191       7.04746679       0.86867995      -2.21497523      -0.58338034
O       10.54586301       9.92798167       4.74933225      -2.19097089      -1.13588241      -0.62135034
O        3.45804829       8.75394710       0.93582993      -0.13896149       0.38593206       3.11457560
O        0.43542335       4.32456089       2.80067663       1.08220340       0.66502832       1.25851699
O        9.96886609       1.50860893       4.27146601       1.00954416       1.83131638       0.42852255
O        3.71260623       6.39144879       7.92891338      -0.33500522      -0.32598925       0.84563634
O        9.70556929       7.68275541       6.15930500       0.67171631      -1.07619293      -1.22741281
O        7.87439554       9.76216456       7.52547454      -0.42729016      -0.96312984      -0.02618035
O        1.50401147       6.13826872       5.71247758      -1.16816588       1.15156515       0.54611292
O        8.50207948       8.83211225      10.91741886      -1.82056902      -1.02630291       0.01513128
O        8.75748147       1.07145827       7.59669157       0.84311434       0.05031194      -0.08791843
O        1.44922183       8.77225608       7.01218250       0.43915434      -0.79161482       1.19478268
O        2.99041906       6.19051655       0.21468752       0.81718606      -1.41791165      -0.86266515
O        6.45058386       2.36208845       8.37736026      -0.72643100       0.39461804       1.31189760
O        9.90491762       4.44056736       0.15800773      -0.79847851       3.23548280       2.01097326
O        1.47715480       3.32270785       5.03739008       0.56540066       0.80546785      -1.18141932
O        1.87018280       3.78918291      10.57051197       0.03696945       0.62016166       0.10078384
O        3.63043265       2.06551403       9.78430203      -1.60021860       0.02990573       1.08828918
O        8.74860389      11.05400844       1.56216243      -0.92518923       0.14373938       1.48369674
O        5.03165711       3.21673624       1.16926550      -1.04949714       0.21292596       0.10298831
O        7.79329282       8.66267668       2.57043254       0.44942681      -0.21316861       0.85220855
O        0.25797613       9.11665559       0.38243732       1.17523427       0.30112674      -0.15626522
O        3.58630177       4.64021147       2.99656978       0.06497966      -0.91764554      -0.13121214
O        1.02935704       7.35809550       9.72465168      -0.16202328       0.14370816      -0.10845412
O        6.14427815       4.40479201       5.58757121       0.69571525      -0.49706267       1.23093495
O       10.20179250       7.18104693       3.14648433      -0.63571917      -0.97548099       0.31210302
O        8.10248857      10.29041492       4.53804481      -0.22992024       0.62315124       0.69980933
O        3.01601615       9.46764867       9.66365889       0.13293343       0.86035504       0.29668322
O        3.87450177       3.11437820       7.03300564       1.95139070       2.59148174       1.48876318
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.62283763 stress="0.08335926672261176 0.006741066328010171 -0.0016606318213977526 0.006741066328010171 0.06706205745678048 -7.461137458135603e-06 -0.0016606318213977526 -7.461137458135603e-06 0.06762865683678314" free_energy=-2746.62283763 pbc="T T T" config_type=quench 
Hf      11.04106977       1.09029607       8.05909344      -1.05243633       1.46720448       1.63698985
Hf       3.73193265       8.51630682       3.06568251      -0.87437483      -2.13971007       0.78910512
Hf       7.23509227      10.98021572       2.37035601       2.64248205      -0.34177377      -0.47782143
Hf       6.68397268       7.79472556       1.07614026       0.50741850       0.01323725       1.02158462
Hf       3.46585456       4.49838632       0.99637398       0.90418937       0.91183015       1.19251152
Hf       2.89454818       4.11494889       8.46805932      -0.83675711      -1.61320974      -0.13575029
Hf       2.09646499       1.80138129      11.00632863       0.45525648      -0.75349141      -0.02513409
Hf       3.05953291       7.37759331       6.72601170       0.91287585       0.11147660      -1.64137833
Hf       9.39638632       9.82919043       0.09888932       0.87561916      -0.45363818       1.38858271
Hf       0.83347589       2.52786302       3.05450282       0.98231056       0.23016748      -0.05750814
Hf       4.52488789      10.02159442      10.90886040      -0.11479299       0.93321593      -0.00242038
Hf       2.36334525       1.99748715       5.92032262       0.06598346       2.06892417      -0.84092675
Hf      10.05154716       5.60324518       2.02890129       0.62846741       0.30788198       0.10658201
Hf       8.24797283       7.55460767       8.42468263      -0.84411688       1.11358279      -1.89415154
Hf       4.10901610       1.17226350       2.91393513      -1.18357252       1.27079764      -1.65625389
Hf       7.16698975       4.53865327       1.37671034      -2.70379209      -1.08025571       0.60227333
Hf       8.31961994       3.95852151       4.67154909       0.85841825      -0.06525840       0.19359213
Hf       4.95258294       6.44246614       9.69150489       0.14272661      -0.85940963       0.47203701
Hf       1.03902747      10.01244960       5.84869362       0.54252805      -0.14321128       0.45392899
Hf       2.03797836       5.58427664       3.91545894       0.48450493      -0.37811314      -0.54693774
Hf       1.73436785       7.77154122       0.48960153       1.76920296      -0.58487991       0.39496603
Hf       0.07780916       5.55120417       9.96892551       0.98443553      -0.57402153       0.63619544
Hf      10.77228826       5.87063926       6.92757173       0.74821098      -1.45843238      -2.24491834
Hf       7.51577279       0.17625917       8.46164214       0.44303810       0.04498359      -1.32136605
Hf       9.14249104       8.24813566       4.66883611      -1.45890506      -0.31787413       0.96333661
Hf       9.50614788       2.42550065       0.15551879       0.75185996      -0.88458534      -2.14723455
Hf       9.41810871       0.73688436       5.21173378      -0.48162836       0.28023337      -0.08109670
Hf       1.07996087       9.35067086       9.07458957      -0.10717629      -0.20451332       1.29939270
Hf       5.84392810       6.14821050       4.56606942       1.89266537      -0.89842490      -1.74887934
Hf       4.49233168      10.38629802       5.71512970      -0.51034640       0.30620596       2.22392038
Hf       5.50868363       2.47285045      10.02676436      -0.45710460      -0.47507099       0.55644675
Hf       5.83789423       2.46752590       6.24446858       0.80293992       0.94561362       0.80256735
O        1.51365035       2.42984253       7.74556714       0.31186618      -0.02951432      -0.78470819
O        2.10448664       1.01777870       3.79793664      -0.74060908       1.45616593      -0.13947321
O        4.60530839       4.32621722       9.48831263       0.98530371       0.29450766       0.80263947
O       10.93724211      10.14620634       7.56781269       1.30559576       0.75552465       1.24803941
O        4.53784910       8.81689123       6.90101519      -0.74994350       0.81203144      -1.41232572
O        8.14709996       6.26321819       1.47373617       0.59343049       0.62938884      -0.47206907
O        8.91599681       0.11983985       9.90216721      -0.68307653      -0.67753651      -1.25472664
O        2.49235770       9.04997926       4.82709298       1.20446791      -0.35123536      -0.54416743
O        5.63617892       7.61134855       2.85912649      -1.11068576       0.07616149      -0.12154494
O        6.48501078       4.79566695       3.21476190       0.52221778       0.17269239      -0.17404050
O        5.97782469       9.81212182       1.30932447      -0.15782083       0.26673006      -0.40600907
O        0.16609180       6.52114756       0.73651270      -0.00025838       0.52451863      -0.33639827
O        5.89030123       5.94627559       0.48955188       0.24205581       0.04033507      -1.11668088
O        3.68523096       0.61828809       0.73047339      -0.57688665      -0.49843849       0.45277572
O        8.85929236       3.94680122       2.69104658       0.41885854       1.06850680      -1.23987329
O        4.41248632       1.83361538       4.83569576      -0.15720306      -0.64206319       0.24188389
O        6.51181157       6.61150262       8.49956832       1.25427836       0.33080620       0.35380452
O        5.88027648       0.31809943       9.89157620      -0.07461855      -0.22630416      -0.10373642
O        4.06320367       6.76204174       5.04737596      -1.15766328       0.11646506      -0.27282155
O        0.34367375       0.97290329       5.94741477       0.43922961      -0.40331158       0.18945373
O        2.11354105       7.16886157       2.52175762       0.21386129       1.67996153       0.85612031
O       10.09703737       2.39225734       9.37149266       0.37003232       0.02333371       1.61992693
O        2.68965160       2.75921330       1.77383608      -0.26197737      -0.95296393       0.13757950
O        7.49249203       2.84870576       0.15560598       0.90401998       0.60595275      -0.57918941
O        0.33948494       1.85558391       0.97981764      -1.07568604       0.91676148       0.93072359
O        4.36830123      10.38875042       3.55386908       0.96346498       0.12333940       1.45389537
O        7.80149141       2.23552618       5.34780053      -0.34273119      -1.10371205      -0.70176186
O        5.57560744       8.22856078      10.40105941      -0.34922294       1.00110770       1.15194313
O        9.80948604       4.49277831       5.94934001      -0.52749806       0.51113663      -0.64241431
O        6.02558102       1.40637885       2.42697171       0.11264533      -1.17225579       0.89093710
O        9.68516269       6.00626827       8.66157527       0.38965732       0.35616811       0.75180963
O        2.75891762       0.05989338       6.45377269       1.27819664      -0.01512825      -0.40104838
O        1.00817814       0.29221622       9.67663865       0.24846164       0.46930515      -0.69867136
O        1.09491230       5.10691890       8.23441770      -0.89110801      -0.53476151       0.18680140
O        7.38422964       7.26980808       4.96912717      -0.30349154       0.19600326      -0.15420229
O        5.98868649       0.45344976       6.51398085      -1.14879398      -0.93948426      -0.12967247
O       10.48972515       9.79553438       4.83760901      -0.30647912       0.19430574      -0.11914540
O        3.39122745       9.09655865       1.30189285      -0.63450472      -0.33910920      -0.34154268
O        0.81800518       4.73901004       2.57349907      -1.73181699      -1.04664657       0.31842164
O       10.14982979       2.10694704       3.93549767       0.61954552      -0.55665131       0.13174665
O        3.61030972       6.13295572       8.11551087      -0.04607424       0.13487468       0.53803919
O        9.63157897       7.43100352       6.49892856      -0.47487010       1.10750802      -0.11831857
O        7.83728375       9.50402526       7.70452445      -0.32592720      -0.63164183       1.32169849
O        1.42899049       6.20568558       5.80862793       0.14001556       0.52690344      -0.13463083
O        8.71195817       8.29290044      10.13493912      -0.59548505       0.04568364       0.36942362
O        9.06623026       1.03431371       7.20798224       0.11141187      -0.95062300      -0.10028705
O        1.58698901       8.49132664       7.25593462      -0.62905513       1.31887820       0.22370549
O        3.22743999       6.38812123       0.11421640       0.23726178      -0.01096090      -0.65408750
O        6.48778251       2.39992600       8.23834994      -0.75634919      -0.25928988      -0.14166603
O       10.01370484       4.51433320       0.22631740      -0.98916258      -2.04996307       0.01577713
O        1.79215205       3.62936790       4.58400541      -0.25032145      -2.02160271       0.56091201
O        1.94411681       4.02661581      10.58606332       0.13038231      -0.95305584      -0.37307128
O        3.51518904       1.97093760       9.61824066       1.03608605       1.52092390      -0.25248925
O        8.89063742       0.47896254       1.21796363      -1.28331722       0.01644145       1.17683628
O        5.13323619       3.44767443       0.82950877      -0.15881923       0.37010935      -0.81069627
O        8.34547839       8.99174110       1.69946488      -0.24895559       0.49053815      -0.76240345
O        0.26245918       9.13843285      11.03829870      -1.54384399       1.32969388       0.11406857
O        3.65718924       5.12501361       2.93201874       0.19678961      -0.63029097      -0.85477857
O        1.14549847       7.23393032       9.61440928      -0.79371247       0.82144321       0.44372118
O        6.63643216       4.39297641       5.61374788      -1.51145419       0.78695774       0.87941347
O        9.89496229       6.85387242       3.63887482       0.61669137      -0.25762976      -0.50001729
O        8.12704379      10.52666533       4.23340176      -0.56486183       0.33228054      -0.99118643
O        2.80740582       9.24605002       9.97599670       1.42823928       0.35844557       0.02135327
O        3.79646547       3.44261801       6.75775329       0.11008799      -1.30719822       0.54417021
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2738.46792354 stress="0.052630354746966486 0.0029478749026069923 0.004052104946306304 0.0029478749026069923 0.06601231606237654 -0.01002538386933876 0.004052104946306304 -0.01002538386933876 0.06619177558404678" free_energy=-2738.46792354 pbc="T T T" config_type=quench 
Hf      10.70822361       0.89756442       8.44897471      -0.45139996       1.32768678       0.01183198
Hf       3.77033167       8.60238832       3.20893363       2.60000616      -1.42115296      -2.82735049
Hf       7.72069270      10.71047430       2.42121120       1.78682712       2.02452661       1.31615996
Hf       7.07621183       7.93086828       1.23663227      -0.83555076      -1.30782217      -0.63489234
Hf       3.47142647       4.42665168       0.77716831      -0.29671653      -1.29391817       0.62272297
Hf       2.73922388       4.18589334       8.66499057      -1.37420641      -0.75451256      -2.32930967
Hf       1.56813843       2.01165585      10.82611134      -2.85223466      -0.29002595      -0.52243644
Hf       2.94053033       7.32432004       6.41664335       0.62314224       0.39637996       0.91046903
Hf       9.86097623       9.92173465      10.89137526      -2.30812860       0.98718981      -0.60419165
Hf       0.98766257       2.45692512       2.87152534      -1.44190780       0.39350906       2.54551290
Hf       4.64874717       9.91901123      11.03744454       0.28789242       2.03858062      -0.72676669
Hf       2.45583171       2.11738509       6.00371657      -0.46587037       1.81632100       2.89495840
Hf       9.87609239       5.56913116       1.85816338       2.55291451      -0.21371847       0.80365977
Hf       7.88875350       7.73799423       7.85786163      -0.83502606      -3.13516423       1.58955288
Hf       4.65616535       1.40356534       2.77314396       2.46705298      -0.92485860      -1.23068670
Hf       6.94892780       4.32511692       1.46959811       0.07689721       0.18307225       2.20099995
Hf       8.38442578       3.46760986       4.44923290       0.34751030      -0.25099163       0.99082643
Hf       4.86781367       6.36551470       9.77841855       2.65080690       2.51762849      -1.22620428
Hf       1.16766682      10.34862497       5.26281178       2.29732494      -0.81823692       0.61449152
Hf       1.86823823       5.60248388       3.75519996      -0.74287764      -1.22093236      -0.48431013
Hf       1.94440671       7.76588411       0.50800104      -0.91294592       2.56148778       0.24384842
Hf       0.14939995       5.74332225       9.92515762      -3.20523882      -0.92669397      -1.92738295
Hf      10.58173044       5.99263650       6.68160636      -1.02735844      -1.65447072      -0.24711690
Hf       7.23649191       0.40158080       8.44744223       1.27244276      -0.53731767       1.18774420
Hf       9.06663212       8.32511121       4.56092304      -1.21785149      -2.56705567      -1.81404292
Hf       9.37589485       2.33451702       0.33505975       0.17034618      -0.27510238      -1.74903340
Hf       9.60905674       0.57867269       5.35926536      -3.58084251       1.10033487      -0.94604460
Hf       1.36269370       9.39884216       8.92429014      -0.84429201      -0.95376023       0.32097451
Hf       5.94829292       5.91056789       4.72536406      -1.81600094      -0.13323559      -0.35426720
Hf       4.68786340      10.58001390       5.77170452      -0.63797734      -1.04580545      -0.00931716
Hf       5.21026950       2.12426746      10.55714656       1.52297689      -1.37903903      -0.61542491
Hf       5.71249702       2.68749777       6.67398591       3.17246100       1.57247962       0.84859469
O        1.68932717       2.54387888       7.91234005      -0.22847440      -0.00889351      -0.87533673
O        1.47976248       0.62089777       3.78867886       0.16456289       1.00886115       0.66704742
O        4.48570323       4.46301428       9.78047631      -0.62286519      -1.85291120       0.27815858
O       10.48375070       9.95393964       8.81415915       0.53484235      -0.29129248       0.96286186
O        4.59736938       8.56613924       6.42369321      -1.70390516       1.66810434      -1.35545808
O        8.03320522       6.08677097       1.90871822      -1.97741517       1.34939573      -1.27193945
O        8.94375607       0.54372307      10.03185243      -0.30570683       0.22350071      -0.70636105
O        2.48022065       9.09410981       4.51312227      -0.32457219      -0.19372395       1.62063225
O        5.30090124       7.31804459       2.90151396       0.46309577       0.48573514       0.71280932
O        6.64539371       4.41552586       3.55867447       0.56682898      -0.20077566      -1.20213544
O        6.44195642       9.98006578       1.18831723      -0.03420519      -1.05246418       0.07925675
O        0.14386802       6.81046119       0.47186592       0.27095388      -0.78693776       2.65181133
O        5.98662974       5.53826761       0.23697261      -0.27081474       0.18807961       0.85086495
O        4.46248612       0.73280794       0.85926158       0.04309777       0.35920234       1.29033984
O        8.94986635       3.77083761       2.32788935      -0.78106856       0.05099110      -0.19153496
O        4.54898059       1.80811693       5.36765099      -1.19852958      -1.07397608      -2.89727022
O        6.42340097       6.60227527       8.54216038       0.40125799       0.98057285      -0.03926280
O        5.45428064       0.25268857       9.74010006       1.05671430       0.52938395       0.10154158
O        3.79964330       6.08184140       5.03853658      -0.77328382       1.03404501      -0.04480288
O        0.29225231       0.90238380       6.36003165       0.91903841      -0.96904111      -0.35915842
O        2.19763243       7.20556971       2.53741516      -0.07106469       0.33721952      -0.30596932
O       10.37764892       2.51380285       9.50343590       0.69501191      -0.34161468       1.88745150
O        2.49936390       2.52729544       1.59875040       0.45828329      -0.78703080      -0.54015458
O        7.40245753       2.56476844       0.69458686      -0.07446224      -0.00593890      -2.38056410
O        0.10445789       2.13589545       1.13648093      -0.67631694      -0.27618818      -0.67673803
O        4.81744965      10.56255319       3.57937975      -1.61002421      -0.64049641       1.95620160
O        7.69527810       2.10349097       5.79042314       0.08858590       0.99472414      -1.57534334
O        5.31682624       8.17349045      10.94024089       2.23913314      -3.33907585      -0.78972152
O        9.30391596       4.76899200       5.55874186       1.50385545      -0.09922780       0.74271308
O        6.58422532       1.20114160       2.91059314      -1.19856734       0.51251222      -0.23109109
O        9.66372142       6.40559882       8.65891016       1.03116218      -0.23405489      -0.57595912
O        2.87410025       0.16303849       6.35142297       0.36977117      -1.12660992      -0.55741453
O        1.21033652       0.39432890       9.68420556       0.04659446       0.43482141      -0.50540467
O        0.99780939       5.24368464       8.02794243      -0.75161319      -0.14970993       0.54843164
O        7.15726889       7.20543254       5.28497769       0.54509003       1.55076729       0.04762778
O        6.01381530       0.21676560       6.95423169      -1.03164176       0.82090653      -1.12047065
O       10.49060074       9.63988552       4.93962494       0.48001561       1.74999345       0.38274876
O        3.54078490       9.17023508       1.38196480      -2.26400691      -0.36323920       1.17011028
O        0.39582117       4.46514745       2.65760145       0.95609415       1.28985882       0.53547469
O        9.94029677       2.06707450       4.02154029      -0.24636924      -0.31822841       1.20344413
O        3.38992889       6.35095980       8.11682132       0.59379659      -0.33991321      -0.18921446
O        9.20091569       7.37348346       6.39661983       1.88728395       1.61084168      -0.43194630
O        7.32282221       9.47001110       8.26628347       0.59332460       0.66827598       0.26096691
O        1.08687411       6.38031196       5.44662531       0.62414777       0.28744051       1.32585762
O        8.46199946       8.46636478      11.03579210       0.42425032       0.11974100       0.40169761
O        9.08864841       0.56911067       7.25362839      -1.28924995      -0.13378699       0.99799206
O        1.34538050       8.84334482       6.89775306       1.49344149       0.36166226       1.25179433
O        3.16476021       6.32955519      11.00718646      -0.62689350      -0.35146385       1.16620744
O        6.57773327       2.35207136       8.74586825      -1.58950084      -0.43815508      -0.46831956
O        9.87722701       4.60799238       0.04157441       0.09406059      -0.20435921      -0.00813587
O        1.69491596       3.42875388       4.61293317       1.08127942      -0.90553967       0.50980486
O        1.64772421       4.09240555      10.53289968      -0.14936372       1.48032461       0.00741261
O        3.27001873       2.44690726      10.16009547       3.88967875      -0.34869316      -0.59950544
O        9.45175299       0.28026344       1.37157506      -2.22582220      -1.20551152       0.18074749
O        5.08890904       3.07683333       1.49360751      -0.53612371       1.61824299      -1.56190987
O        8.21389935       8.65582886       2.72766187      -1.02890397       0.81104529      -0.86252928
O        0.53373042       9.61082714       0.21630765       2.02149578      -1.97940863       0.38775648
O        3.18477895       4.67049466       2.61655387       0.72966979       1.07055481      -0.28400539
O        1.03601126       7.53866090       9.50621830       1.20974973       1.06228482       0.35602128
O        6.32546734       4.47651309       6.08255105      -1.05372654      -0.74347753       0.03813622
O       10.07890655       6.87983528       3.65975072      -0.49619714       0.75098098      -0.42883687
O        8.17128630      10.52172831       4.41845188       0.80461672      -0.11312395       0.36867443
O        3.07006271       9.36624675       9.96154965      -0.74331942      -0.56844036      -0.44796833
O        3.82635890       3.29532680       7.18551676       0.62104785       0.21785174      -0.31170349
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2749.21075644 stress="0.08636639898097309 -0.0012697481935444806 -0.003093965656248827 -0.0012697481935444806 0.06626167710960024 -0.003691955152264322 -0.003093965656248827 -0.003691955152264322 0.06250101339638772" free_energy=-2749.21075644 pbc="T T T" config_type=quench 
Hf      11.02720020       1.35546757       8.11007303      -0.24299563      -0.39775214      -0.08096023
Hf       3.75396626       8.31284621       3.20898762       0.00958094       1.59793120       0.24853560
Hf       7.25587242      10.97101535       2.26069286      -0.56564349       0.97630222       2.48309568
Hf       6.81090815       7.81340752       0.77039513       0.41473720       0.49351995       0.29473954
Hf       3.65949525       4.28575666       1.14476671       0.44028814       0.22216223      -1.29756761
Hf       2.84107832       4.08090562       8.43418733       0.65681837      -0.13806966       1.86110410
Hf       2.04764546       1.52388093      11.06766364       1.60481449      -0.39552024      -0.71342976
Hf       2.96566991       7.52691684       6.57271628       0.59613758       0.27317342       0.03516846
Hf       9.36464284       9.84468247       0.25345509       0.78899277       0.18361446      -1.70636119
Hf       0.74715103       2.56024940       3.23346253      -2.14559547       0.01016779      -1.95812359
Hf       4.43273709      10.12120972      10.95569971       0.03156117      -0.31554060       0.38202746
Hf       2.47582457       2.13812526       5.84199519       1.39312380      -1.99339990       2.05263407
Hf      10.11159260       5.87009656       2.03306101       0.97891231      -1.23631807      -0.14406193
Hf       8.23828452       7.65645544       8.39009844      -0.27628528      -0.05682343      -0.35955430
Hf       3.97831755       1.16967725       2.99710171       0.66085632      -1.39280768      -0.66539276
Hf       7.43458332       4.56476164       0.97836235      -0.70959309       0.33961553       0.71721726
Hf       8.17559919       4.01351687       4.57500621       0.38445141      -0.86570467       0.90563927
Hf       4.93630161       6.56151948       9.44250665       0.26386503      -1.95313301       0.05134782
Hf       1.07712237      10.16844511       5.91394909      -0.23785736      -1.56896650       2.14387787
Hf       2.07454989       5.51133464       4.01525573      -0.83752355       0.08276472      -0.42666192
Hf       2.03545554       7.41466533       0.62906692       0.53572604      -0.50366749      -1.30955590
Hf      11.09358218       4.76827601       9.98069412      -0.78682394       1.42532421      -0.00192577
Hf      10.57694482       5.92134172       6.85081523       1.29013274       1.11249357       0.87666539
Hf       7.45736391       0.32828291       8.50124220       0.74174808      -1.37516892      -0.79486164
Hf       8.74946060       8.34512561       4.55286296       1.70827783      -0.22846897       0.69455529
Hf       9.53171798       2.17590405       0.06629801       0.07822230      -0.42749697      -0.19238030
Hf       9.30691496       0.64491050       5.31429220       0.80311522       0.04135784      -0.76707834
Hf       1.33898809       9.62865484       9.42647191      -0.18922714       1.41288346      -0.81964821
Hf       5.72448845       5.91133596       4.14529605       0.18010239       0.48310325      -0.46328349
Hf       4.58548403      10.44000536       5.89887969      -1.63585002      -0.03149174       0.71371146
Hf       5.61595970       2.49400115       9.99993779      -1.51797993       1.47395251       0.55149256
Hf       5.89999354       2.53593021       6.34475276      -0.88939430      -0.64217446      -0.25128253
O        1.58252695       2.54698417       7.63876092      -0.11903927       0.04991017       0.00121189
O        2.02051710       1.15837504       3.95792071       0.17715220       0.47817326      -0.28031771
O        4.82510664       4.39702161       9.36441292      -0.92917112       0.48521035      -0.34796552
O        0.18712487      10.47443172       7.92911643       0.52561649      -0.36103237      -0.50017269
O        4.56864845       8.74349271       6.93155185      -0.89932012       0.08661969      -1.00939560
O        8.37330384       6.44892098       1.35307526      -2.29445842       0.20333426      -0.42061850
O        8.99089538       0.29222988      10.00119159      -0.77005567       0.13882245       0.04667667
O        2.45003177       9.00093835       4.96115384       0.33031021      -0.59117057      -0.42082792
O        5.53665249       7.45378334       2.65431744      -0.52427725      -0.32155997      -0.85234398
O        6.67953994       4.53643857       2.98462267       0.04650197       1.27418079       0.00141184
O        6.04127976       9.91936023       1.09568671       0.40617592      -0.15635029       0.57602289
O        0.31254229       6.30214482       0.34787079      -0.18138041       0.10987749       0.58481292
O        6.35094902       5.96639818      10.98697523       0.58604789       0.34383969       1.11125671
O        3.49574255       0.35301196       1.15795185       0.22656620       0.77953941       0.51103460
O        9.07976061       4.30595567       2.88648022       0.36260003       0.30435944       0.21526264
O        4.46817466       1.62922086       5.09091093      -0.68582701       0.24911067      -1.06696388
O        6.57422467       6.65626896       8.30760685      -0.12312956       0.94033293       0.54961854
O        5.76426224       0.41280293       9.86691613       0.23623032      -0.32387224       0.45146726
O        3.87852220       6.71285233       4.74491684      -0.04324268      -0.44970486       0.16462786
O        0.25561248       0.90973290       6.00657495       0.44094904       1.45605101       0.20688031
O        2.23643799       7.08018650       2.68729028      -1.04501313      -0.80327028       0.39017626
O       10.31207622       2.91786548       9.46422604      -0.02807591      -0.11811195       0.03975419
O        2.67936449       2.61901604       1.75780845       0.02625926      -0.08569189       0.53824194
O        7.55792689       2.79541339      10.87653156       0.75653403       0.38724024       0.63592339
O        0.17867059       2.07376537       1.16229962       0.38339557      -0.01805622       0.49301275
O        4.42559259      10.20551336       3.87566516       0.35004295       0.63912710      -0.71558114
O        7.60720383       2.20553756       5.22388971       0.71020464       0.51037973      -0.09490559
O        5.28878708       8.32966857      10.44214042       0.24419422      -0.67759314      -0.10813410
O        9.72114274       4.49180041       6.03420547      -2.03968284      -0.74114281      -1.86898573
O        5.88199901       1.34844659       2.69135214       0.51921414      -1.26460524      -0.61010243
O        9.74859310       6.23495288       8.75601252      -0.03787053       0.03864193      -0.23792659
O        2.83573788       0.14198099       6.55205531       0.00080360      -0.11879331      -0.79383907
O        0.59917749       0.73366743       9.92496257       0.22940059       0.89994944       0.46693373
O        0.89051567       5.09554604       8.20714706      -0.11192140      -0.33042348      -0.21245671
O        7.09016660       7.26180987       4.72129331       0.43756578      -0.45498175      -0.47950724
O        6.03020770       0.33565944       6.71442525       1.05088874       0.72714893       0.78268180
O       10.35205449       9.82498140       5.04325178      -0.55338365       0.11821163       0.49900285
O        3.25390068       8.87085527       1.36037337       0.85307625       0.67983248      -0.01047492
O        0.65752739       4.71490723       2.71610518       0.97043799      -0.29702001       0.98296454
O       10.04223806       1.85099312       3.96301290       1.34450971       0.87634381      -0.30708832
O        3.32010683       6.21860469       8.11715132       0.99993483      -0.66818078      -0.48204056
O        9.20812750       7.49478416       6.47845164       0.32638550       0.01489240      -0.62466117
O        7.93348096       9.60341463       7.97312335      -0.67749196       0.30270227       0.18620065
O        1.20000321       6.29873529       5.69762356       0.72396321      -0.03597054      -0.21903317
O        8.25260272       8.40449650      10.37024828       0.22330347       0.40980377       0.49159022
O        9.11311588       1.05167401       7.34720660      -0.74124305       0.11478797      -0.23428733
O        1.66869785       8.62773516       7.40657326      -1.14370194       1.08881968       0.50572985
O        3.49958082       6.11322122       0.20330023      -0.36395753      -0.50737405       0.71663971
O        6.55217439       2.32803441       8.26765612       0.36183338       0.25909155      -1.01891502
O        9.59270088       4.38682780       0.51026183      -0.41191428      -1.63890313      -1.61925218
O        1.67667774       3.58986491       4.77884881       0.05439892       0.46899872      -0.41299282
O        1.76616653       4.05773305      10.41523910       0.74023542      -0.91935651       0.21159493
O        3.51039120       2.28192286       9.80388025      -0.23889254       0.13095528       1.11530787
O        8.82636173       0.59101367       1.38269200       0.08807550      -0.38075924      -0.77211209
O        5.43630933       3.52409383       0.78691204      -0.88981162       0.53446399      -0.08289614
O        8.33574409       9.09564563       1.75716300      -0.39367293       0.18456896       0.65984377
O        0.23719731       9.37274357       0.00164989      -1.33236273      -0.49502513      -0.00067858
O        3.71535220       4.72180203       3.03059871       0.62776364       0.53702408       0.34677633
O        2.50205978       8.13412397       9.95721499      -0.28499585       0.13536621       0.24614038
O        6.28908608       4.49189505       5.53607202       0.72632086      -0.44273407      -0.14795776
O        9.96500571       7.20313375       3.49599813      -0.82994006       0.63186618       0.77928825
O        8.06237767      10.59011385       4.13990864      -0.66717283      -1.26755743      -0.26628992
O        2.80871827      10.81341737      10.02783544      -0.18203224      -0.23795511      -0.48888973
O        3.98695377       3.22943621       6.90659543      -1.07054889       0.51175646       0.13984426
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2740.29224845 stress="0.0834426749176042 -0.00023422732246125162 0.00023182754958347727 -0.00023422732246125162 0.050208793796924195 0.007891188166063146 0.00023182754958347727 0.007891188166063146 0.053932636794346615" free_energy=-2740.29224845 pbc="T T T" config_type=quench 
Hf      10.94172817       0.91285507       8.16528464       0.26042541       5.87145697       0.49319670
Hf       3.97558246       8.47438509       3.35196338      -0.66211998      -1.19049944      -1.32801393
Hf       6.94962257      10.72514172       2.84145763       0.60294104       1.74316273       0.90818367
Hf       6.94822537       7.78157697       1.08204139      -1.30402223      -0.79455060      -1.05491390
Hf       3.35401581       4.61534914       0.77341334       1.43466162      -2.50256627      -0.80865744
Hf       2.92997331       4.04172364       8.50852721      -2.17817095       0.60007844      -1.24012731
Hf       1.39565666       2.22776212      10.73813782      -0.00783547      -1.15495186      -0.82227364
Hf       3.27098762       7.62617603       6.53865514      -0.84728622      -2.26540505       1.78071222
Hf       9.50721275       9.70213256       1.00509384       2.58824648       0.20923924      -0.07241174
Hf       0.75290521       2.57698546       3.01671659       0.76090533      -1.81845382       0.07560457
Hf       4.50447950      10.02127120       0.05577620      -0.27715657      -0.32415654      -2.48528543
Hf       2.53303540       2.08968915       5.85172449      -2.88616084      -0.99827520       2.41316165
Hf      10.03468348       5.38143260       1.88237149       0.21284064       0.69160318      -0.57906676
Hf       8.03488599       7.60635689       7.54255526       1.62179605      -1.07131183       0.22819521
Hf       3.88753396       1.34725687       2.71086672      -0.70376909       0.53287400      -2.72992412
Hf       6.99534170       4.39427109       1.18771555       0.78583946      -1.82486418       1.33257889
Hf       8.38857495       3.50593580       4.39506293       0.88783618       1.06304318      -0.53982449
Hf       5.14333159       6.42446528       9.73083005      -1.08575976       0.85250455      -1.64454572
Hf       1.07596443      10.09033506       5.96132044       0.88274604       0.25561599       1.63381627
Hf       2.09458895       5.56628700       3.82187407       1.20461084      -0.13461011      -0.96125809
Hf       1.87971383       7.82237919       0.74706883      -0.13440627       1.08378195      -1.80732604
Hf       0.11104124       5.62569877       9.88111482      -0.53817305       0.69044795      -0.64059587
Hf      10.88060675       5.93248921       6.54074177      -1.89923720      -1.01000684       1.29224302
Hf       7.49529754       0.20223536       8.49999629      -0.12525326      -0.96411494      -2.32062203
Hf       9.03738181       8.28437097       4.49377087       1.42592283       0.72444255       0.97572798
Hf       9.35957398       2.09496883       0.15695575       0.00867217       1.15884285      -0.90136947
Hf       9.46028902       0.55499785       5.22659336      -0.29108519       0.23147746       1.86417016
Hf       1.19668698       9.47882448       9.26722759      -0.19985038      -1.48197016       1.09094851
Hf       6.18120289       6.21107766       4.53738414      -1.73975998      -0.78290403       0.17717376
Hf       4.57972374      10.55101950       5.88812185       0.33105778       0.76143941       1.81975083
Hf       5.41117597       2.50896436      10.03193851      -1.81141144      -1.10709295       0.99524383
Hf       5.79407858       2.64119428       6.25042337       0.36394411      -1.20232062       0.90938076
O        1.44157139       2.43483297       7.66168791       0.46932999      -0.14403353      -0.31648933
O        2.09284831       0.99155459       3.46199786      -0.29243005       0.84406717       1.95560817
O        4.70582105       4.43316428       9.59080252      -0.40323435      -0.69425846      -0.22326472
O       10.97696969      10.18269523       7.79417797       1.17710935      -2.08012296      -0.79934257
O        4.79711191       8.69970294       6.69441484       0.46547869       1.34372305      -0.03272814
O        8.29794720       6.04854233       1.22812034      -1.82382591       0.61124750       0.63915513
O        9.10818520       0.50634559       9.63684832      -0.77653737       0.22907799       1.99429222
O        2.73034563       9.25885073       4.99931872       0.49359496      -0.25848766      -0.41358460
O        5.74781863       7.45481410       2.84661502       1.14127822      -0.36204419       0.72417019
O        6.81805409       4.72163353       3.31187604       0.76952415       0.02566128      -0.36809976
O        6.12731350       9.83056520       1.41154212       0.52508162      -1.85463091      -1.37157998
O        0.12663591       6.44688766       0.75907814       1.70516175       0.89937523       0.65092601
O        6.04855000       5.78986510       0.32902777      -0.24951860       2.57204260      -0.82676161
O        3.51804697       0.28300075       1.16778978       0.90663873       1.88653029       0.94610729
O        8.87260368       3.51002143       2.06241529      -0.37924503       0.29720560       0.96987336
O        4.53563117       1.45961146       5.03186793      -1.11403910       1.15093605      -0.30115408
O        6.66621740       6.56460100       8.42359544      -0.15459371       0.42145639       0.54325791
O        5.25483745       0.17665271       9.90081322       3.07578451       3.07961450      -0.90667258
O        4.10330634       6.79976066       4.76258237       0.74794768      -0.74041958       0.07336073
O        0.34556379       0.91426093       5.97589089       0.56273278      -1.48074002       0.16981200
O        2.25314961       7.33446531       2.71981638      -1.13597072      -0.57910014       0.35537766
O       10.65411141       2.49188408       9.65110687       0.79453129      -0.83015019       1.91160067
O        2.39127556       2.81422109       1.63325895       0.50985984      -0.07038241      -0.57817126
O        7.38341769       2.91237288      10.79859178       0.35587331      -0.16938175       0.76205695
O        0.02779436       1.84201757       1.22473925      -0.77950102       0.20238347      -1.26824315
O        5.11650002       9.98200435       3.94489985       0.27763089       1.10026783       0.71201047
O        7.67017184       1.93080971       5.27325473      -0.60999563       1.58826293      -0.39417206
O        5.42588982       8.25504135      10.61744647       1.92466950      -1.43857020       0.52419806
O        9.50352465       4.61962426       5.55843919       0.48555772       0.16665740      -0.11212200
O        5.94677454       1.22815355       2.75569803      -0.41322044       0.40606558      -0.19699578
O        9.86959768       6.32760917       8.35939572       0.03365020      -0.45948804       0.09175396
O        2.84137555       0.34845315       6.82774795       0.80508932      -2.45165150      -2.44521943
O        1.12929612       0.38666879       9.77261950      -0.37007023       0.30486174      -0.08233608
O        1.03892650       4.94232071       7.83438483      -0.75919956       1.62862547       1.11169320
O        7.33046254       7.56422145       5.54447431       0.16336625      -0.96609353      -0.90165013
O        6.10264021       0.33798122       6.87288839      -0.41745904      -0.42943499      -0.49941063
O       10.51044354       9.79614728       4.96149495      -0.01734905       0.22120857      -1.13941974
O        3.65269441       9.02083813       1.46287981      -2.57368356      -3.21519361       3.12234858
O        0.66522136       4.58518524       2.83693937      -1.40147497       1.31950951      -1.29669685
O       10.12052195       2.03665359       4.12736706      -0.83714816       1.32612970      -1.21197171
O        3.63182418       6.09385804       7.97249912       0.15599598       1.13122181      -0.20899763
O        9.83794894       7.83652300       6.35634655      -0.40462732      -1.91574655      -0.55230973
O        7.86150474       9.44038158       7.99701201      -0.49196242       1.24741703       0.87846146
O        1.39494223       6.43743538       5.47529271       0.59109107       0.29649345       0.04669889
O        8.48739595       8.45150142       0.09078214      -0.72266800       0.31707148      -1.97183700
O        9.11328794       1.00304808       7.20916140      -1.29884288      -0.84272283      -0.42356037
O        1.95848211       8.80956280       7.47548518      -0.66375514       0.05138327      -1.26885227
O        3.36317818       6.37205784      11.06999542      -1.01675290       1.88530954       0.05319071
O        5.95389615       2.41306048       8.19976842       1.62491568       0.36351476      -0.59136225
O       10.13978827       4.44174752       0.03867538      -0.47870083      -0.65699510      -0.26029780
O        1.73697287       3.47574170       4.54029539       1.84320077       0.29581983       1.34258392
O        1.76059673       4.31483437      10.50209189      -0.87206347      -0.05383820      -1.15519518
O        3.23197825       2.38025392       9.74812126       0.75905850       0.21605765       0.89651528
O        8.60599766       0.33699088       1.44098525       0.17515787       0.08789589      -0.34046159
O        5.02514174       3.47524142       0.76105659       0.95812906      -0.68591132       1.01478779
O        8.58923839       8.84924784       2.52754957      -0.83483824       0.39933312      -0.18331332
O        0.47009751       9.41286724       0.58908809      -1.14359059      -0.50963548       0.46027759
O        3.68815265       5.16307620       2.51085106      -1.24717470       0.11499510       3.03354848
O        0.88474149       7.57842647       9.89233839      -0.23368844      -1.19997945      -0.29010276
O        6.46087586       4.54232460       5.81661958      -0.55712824      -0.84927206      -0.93483317
O        9.80243040       6.74265191       3.61982087      -0.16301462      -0.38522471      -0.40383405
O        8.07342497      10.37535013       4.53078624      -0.09238258      -0.30922244      -0.25787154
O        2.88610612       9.14435653       9.98649985       2.20188581       0.71372668       2.31504761
O        3.73788643       3.19669951       6.88574986       2.34937328       1.04562635      -0.82367153
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2737.24485462 stress="0.0721391392369018 0.003886292409441705 0.00520081063587069 0.003886292409441705 0.06051897939415994 0.003095130378025299 0.00520081063587069 0.003095130378025299 0.0604786772769266" free_energy=-2737.24485462 pbc="T T T" config_type=quench 
Hf       0.14144317       1.12687526       8.22314159       0.79961024       2.41959117       0.71794302
Hf       4.04503164       8.53020006       3.12379593      -0.48653653      -0.69126682       1.98364539
Hf       7.26843054      10.95753842       2.57055161      -1.16973848      -0.70038822       1.37512430
Hf       7.02828133       7.81221548       0.98767012      -1.52660301       0.63589939      -0.03785329
Hf       3.40036695       4.40592896       0.69979967       2.61200372       0.87481885       1.95753127
Hf       2.48394440       4.46853921       8.75785323       0.69152598      -2.17156882      -4.67132100
Hf       2.20417957       1.47859810       0.12010532      -3.06022704      -1.29476837       0.91270990
Hf       2.85143296       7.42097233       6.53751507       1.84921285       0.37100942       0.83406612
Hf       9.46285905       9.73982715       0.16996650      -1.90930726      -1.04378962       2.27795580
Hf       0.89891818       2.64773675       3.10260148      -0.46731664      -2.52530474       0.01302736
Hf       4.48907921      10.09311357       0.04453308       0.79305390      -2.04028825      -1.46271864
Hf       2.62580299       2.00864452       5.96574440       0.14981693       3.04042391       0.86337298
Hf       9.95694386       5.64436851       2.09492395       3.14794897      -0.05606106      -1.62881341
Hf       7.68125202       7.21214029       7.42595832       0.42392287       2.25270408       2.31456811
Hf       4.11439829       0.98663780       2.98947338       0.82209755       1.16510864       2.63648956
Hf       7.22923912       4.39841448       1.25540309      -2.14642605       1.03953964      -0.53278954
Hf       8.34237842       3.77197723       4.28504590       1.93499900      -0.37438430       2.51181553
Hf       4.76544918       6.64518178       9.97715142       1.00630269       2.18692411      -0.01735805
Hf       1.45952060      10.19678440       5.45882278       0.16522224       0.98052714       0.02788349
Hf       2.19340496       5.53531282       3.81979621       0.00897199       0.30917480       0.41134806
Hf       1.76212556       7.90557309       0.85582684       1.36007629      -0.46390895      -0.76290481
Hf      10.84796846       5.51721011       9.89395707       0.92519675       1.00154701       1.12996924
Hf      10.63895982       6.00300759       6.65182178       0.12631675      -1.48658591      -3.03502398
Hf       7.58673957       0.11581587       8.28774217      -0.24957112      -1.68283875      -0.65059130
Hf       9.01249437       8.55375761       4.54632293       2.24852351      -1.81429818      -1.39564337
Hf       9.39284573       2.00816779       0.03781289       0.71078293       2.07245660       1.36290135
Hf       9.38524250       0.67904951       5.24936196       1.72602464       1.46260205      -0.38469839
Hf       0.97310544       9.27702086       9.19608720       3.47401707      -0.16397297       1.07101862
Hf       5.84965740       6.11986644       4.42190250      -0.94819802      -1.00226731       1.03375918
Hf       4.69486883      10.29221743       6.08084584       0.40727662      -0.86112892      -0.40314668
Hf       5.56308174       2.48634893      10.08887466       0.84132506      -0.59855747       0.19908171
Hf       5.85054733       2.63979986       6.32279934      -2.66837479       1.35061944       1.29209172
O        1.86503330       2.78696822       7.79118042      -2.53363552      -1.73820386      -0.43031919
O        2.07491110       0.79520604       3.93961996       0.74355342       0.20964280       0.61347551
O        4.18968785       4.83982304       9.67646516       1.77568269      -2.76954329       2.67466776
O       10.66979871      10.44165370       8.65085819      -2.18271113      -0.81572576      -0.20760176
O        4.53959218       8.53070111       6.83145971       0.31144988       0.38080577       0.25685154
O        8.13482240       6.17627665       1.36240136       1.09490960      -0.23798631       0.14817941
O        8.62722444       0.19347696      10.34114981      -0.23285103       0.77549903      -2.65342852
O        3.01693918       9.10252999       4.82394403      -1.50216998       0.12260578       0.72498491
O        5.85487799       7.51369004       2.98730444      -0.37741622       0.67229701      -0.42796456
O        6.94639887       4.83375885       3.29583996      -0.63643992      -0.28786375       0.28505061
O        5.89136199       9.85846185       1.60515759       0.29933022       0.01672165       0.30605655
O        0.29686010       6.59633448       0.90201870      -2.08890773      -1.09631370      -0.01969656
O        5.73419542       6.04920722       0.61443916       1.82397090      -0.05110204      -1.10335712
O        3.53868594       0.39648206       1.15006038      -0.86170739       1.55678887      -1.26485032
O        9.00784404       3.76306599       2.47379736      -0.58173986       0.13437446      -0.67606640
O        4.51594555       1.96693616       4.76987659      -0.42179326       0.15392021       1.57633441
O        6.34901789       6.67226493       8.76763773       0.80404726       0.25465945      -1.39239756
O        5.55138322       0.24773045       9.90503269       0.25394854       2.30534034       0.64201340
O        3.91340963       6.65334938       4.83229857       0.32397179      -0.35992298       0.38306333
O        0.59499534       0.86007975       6.20735124      -0.05388668      -0.20288889       0.99961567
O        2.22524663       7.46946131       2.94751710      -0.31711012      -1.41838177      -1.48381577
O       10.49137815       2.46688268       9.63973057       0.01956542      -1.99725161      -1.70369539
O        2.67208560       2.79545804       1.85297867      -0.31931853      -0.92770899      -1.29232067
O        7.61574841       3.12732120      10.85034667       0.37690485      -2.10768725      -0.01973070
O        0.36064329       1.62837592       1.14718446       0.26474493       0.80479780      -0.72448530
O        4.83067911      10.45613229       4.08484453       0.17095139      -0.40608315      -1.75944834
O        7.73618828       2.00896231       4.90798521      -0.15154331       0.61138327       0.74224474
O        5.56557313       8.49076249      10.77139623       0.03242027      -1.44477419      -0.58275567
O        9.84804912       4.55235135       5.51483146      -1.66238736       0.66959235      -0.07129203
O        6.00798869       1.35250534       2.60490477      -0.25445390      -0.25052756      -0.50942603
O        9.41132309       6.41655304       8.25700225      -0.45627379      -1.33208714       0.42720545
O        3.06838450       0.08351069       6.51066829      -0.70525775       0.66092880      -0.01651783
O        1.53510283       0.41270174       9.49135039       1.10342535       1.01582450       1.28869035
O        0.64230715       5.22194181       8.00179519       0.32546735      -0.98392176       2.09446325
O        7.16034975       7.24028375       5.46521009       0.25750668       0.39565451      -0.48784189
O        5.98251756       0.40220659       6.98836781       1.45258799       0.27918517       0.03169517
O       10.70498159       9.91379098       4.82565224      -2.29721629      -0.51020062      -0.11628144
O        3.15349610       9.19192670       1.59199866       1.25583672       0.77535464       0.11073590
O        0.57196183       4.50720070       2.81346568      -0.39826369       2.56298383      -0.82940139
O       10.36057619       2.01939170       4.15332248      -0.79598027      -0.49653916       0.02064447
O        3.27254299       6.20832480       8.09944137      -0.78153927       2.19665938      -1.69710345
O        9.62167273       7.56395198       6.08438577      -0.96610596       1.91021750      -0.24299838
O        7.88115383       9.32476287       7.62692944      -0.96135470       0.67793976       0.86592527
O        1.36076102       6.54967400       5.52656875      -1.00320592      -0.79508802       0.89602153
O        8.39373433       8.15977749      10.69200116       1.07073850       1.87660017       0.17639852
O        9.06641808       1.05702077       7.19897370      -0.59426045      -0.96368893       0.72158545
O        1.59832265       9.02957365       7.27946063       0.18791900      -0.45975647      -1.68352584
O        3.25701242       6.52800604       0.36607314      -1.78520429      -0.24295279       0.35208815
O        6.44261520       2.58860856       8.37748844       0.29127562      -0.43927020      -0.64433189
O        9.93979816       4.31675706       0.21406784       0.03985401       1.62586065      -0.81789583
O        1.89911111       3.54555175       4.59871848       0.85252148      -1.04889021       1.65939726
O        1.54261276       4.61090196      10.38508243      -0.55385172      -0.23516087       2.16632564
O        3.49761326       2.70185118      10.43847920      -0.27577478      -0.46864213      -0.44743204
O        8.66345042       0.59851427       1.59959800       1.59757996       0.85942969      -1.05176698
O        5.44589634       3.55830937       0.80541840      -1.83726736      -0.18517706      -0.61166453
O        8.53804510       9.07648016       2.04593148      -0.65356848       0.22039488      -0.07480785
O        0.29813012       9.57690606       0.31419119       0.08644844      -1.36954939      -0.94108788
O        3.71034121       4.80248933       2.93896497       0.06910014       1.08501712      -2.09169894
O        0.79175409       7.35230478       9.50881221      -1.16481736       0.25745651       1.21379688
O        6.14136801       4.63414095       5.85171405       1.06363177      -1.94328892      -0.49620179
O        9.98601401       6.94189327       3.50139699      -1.61110207       1.55435596       0.69503802
O        8.04659041      10.42627340       4.52624610       0.28539412      -0.50351753      -0.69572674
O        2.91652282       9.11779643      10.26345984      -1.11382546       0.04932111      -0.57633112
O        4.01744144       3.04715705       7.17801494       2.30627358      -0.77348427      -2.17072169
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2739.8617577 stress="0.07627789736376112 0.023307815514967228 -0.011886334585565813 0.023307815514967228 0.05238104341960449 -0.002376124305258618 -0.011886334585565813 -0.002376124305258618 0.05084441152269747" free_energy=-2739.8617577 pbc="T T T" config_type=quench 
Hf      10.99485903       1.22582245       8.08684359       2.02997268      -1.42643781       0.34514558
Hf       3.78781926       8.59356083       3.45104441       2.09035008      -0.91837427      -2.22402243
Hf       7.10757510      10.79920091       2.68907446       1.53907034      -1.38876119       0.52885347
Hf       6.71048546       7.66853406       0.83395906       0.73201804       0.13930383       1.63431447
Hf       3.52297276       4.44812927       0.67520147      -2.51376317       0.70620229       0.22864451
Hf       2.85597477       4.16924136       8.26514108      -2.46308424       0.23860812       3.16179791
Hf       1.30799314       2.06192790      10.85128558       3.13896873       0.98856111      -1.55494005
Hf       3.00071506       7.32238924       6.43854979       1.54771171       0.49871953       3.09840233
Hf       9.32653894       9.77945787       0.23426374      -2.18215381      -0.39063244       2.30730889
Hf       0.80276928       2.47920444       3.22992605       1.53405767       0.50525260      -0.59670852
Hf       4.64006497      10.10146022      11.08014924       0.04698306      -0.83109430      -0.30608561
Hf       2.52890201       1.90567469       5.90652258       0.64370282       1.20784545      -1.06398575
Hf      10.18274144       5.77109950       2.14173127      -4.15511717       0.23847432      -0.94615156
Hf       8.46763713       7.49973527       8.39524294      -4.40855438       1.48955630       0.56204496
Hf       4.38794021       1.76852963       2.35955930      -2.16011200       2.45901633       3.24792561
Hf       7.09801452       4.45682235       1.15591187       0.37567118       0.94610575       2.30917759
Hf       8.31226418       3.72204040       4.48675788      -1.01844744       1.39363315      -0.35340152
Hf       5.11732119       6.49556057       9.49096119      -0.40450147       0.11603568      -0.84024048
Hf       1.20630965       9.87263988       6.10592222      -0.53758715       0.28814677       0.15479842
Hf       1.86908706       5.57818080       3.92369574       1.93338297      -1.04350760      -0.91764650
Hf       1.94323044       7.79340100       0.76493774       0.96037605      -0.22136378      -0.61646464
Hf       0.04607923       5.46309591       9.95927141       1.18859960       0.18430820       1.58110887
Hf      10.52096957       5.77578138       6.77566207       1.82716902       0.07344852       0.14135954
Hf       7.45390518       0.20723835       8.36915845      -0.50547256      -1.98295901       0.42970933
Hf       9.04321008       8.47670187       4.22348230      -1.83095189       0.33857393       0.39939008
Hf       9.43244357       2.07482980       0.35185468      -3.00548802       1.41318921      -0.60328689
Hf       9.57659728       0.49041937       5.23512361      -1.29562907       1.85247676      -0.12992897
Hf       1.19231989       9.39932189       9.36338193       0.95511391      -0.41545971      -0.04259634
Hf       5.88756271       6.22780050       4.26481013       1.59745407      -1.22387673      -1.22165941
Hf       4.76103966      10.58132213       5.96689357       1.61315031      -1.40540261      -0.27193240
Hf       5.18510171       2.26109028      10.19929211      -0.60755860      -1.25663528      -1.14016001
Hf       5.94477276       2.60312037       6.36502320      -1.00752985       0.58546410       0.08160250
O        1.49635248       2.32715571       7.56165831      -0.42192937       0.91402052       0.54606107
O        2.48503837       1.38783817       3.40385400      -0.70600343      -0.50048670       2.12438473
O        4.37503587       4.22324994       9.55055378       1.46123870       1.44489814       1.75483677
O        0.20127146      10.28696174       7.76461743      -1.09770232      -0.11837802       0.66658500
O        4.71140296       8.86141410       6.88075220      -1.04661371       0.11510596      -1.04900951
O        8.09598786       6.37101163       1.38270811       1.08797911      -0.62237782       0.29284776
O        8.79234346       0.14576072      10.12122460       0.40112280       0.43515728      -0.75133214
O        2.67318501       8.75353735       5.07915542      -1.72612205       2.30119401      -0.16477036
O        5.46897971       7.51337615       2.61129152      -0.23985654       0.01219496       0.67802153
O        6.06395161       4.73077269       2.98242785       1.10959734       0.53582238      -0.53624001
O        6.35057226       9.62488199       1.07701919       0.14530835       2.81496945       1.66309826
O        0.34606851       6.39233393       0.80841984      -0.37784644      -0.41840558       0.79491697
O        5.95151095       5.90177617       0.15264197      -0.47234685      -1.32648230      -0.87678710
O        4.19678480       0.69271793       0.93990801       0.71831681      -1.18185207      -2.20690303
O        8.52656017       4.28824272       2.57994291       1.68424146      -0.68596842       1.32638331
O        4.46759319       1.63191284       5.26724763       0.68351991      -0.00054112       0.15774843
O        6.75684471       6.41064191       8.37565716      -0.07951360       1.15963695       1.16847619
O        5.71793165       0.17503369       9.84155129      -0.08318253       0.55474578      -0.09543416
O        3.98445416       6.68262935       4.77560045      -0.03720279      -0.94546060      -0.11975782
O        0.43641857       0.71963080       5.88189394       0.56271547       1.94218808      -0.15780445
O        2.07762619       7.31870281       2.88940290      -0.16715594      -0.42666011      -0.82586874
O       10.61920266       2.35221976       9.69065651      -0.27928585      -0.15853372       1.45564159
O        2.45048184       2.62384398       1.43266415       1.04402426       2.09209122      -0.96994991
O        7.40153473       2.74989409       0.17066794       0.69481378      -0.82635508      -0.53215033
O        0.09640281       2.19575173       1.38917472      -1.63234307      -1.23584676      -0.53407689
O        5.29275942      10.07083659       4.02442766      -1.45128411      -0.40509789       0.42806901
O        7.56885912       2.15280589       5.14033204      -0.10175387      -1.50100018       1.12741528
O        5.37670363       8.31755674      10.43369336       0.18495844      -2.30560803      -1.31716380
O        9.56503238       4.47955107       5.75732200       0.43818052       0.03637970       0.07482336
O        6.24661564       1.38436122       2.92157479      -0.45918292      -0.16727062      -0.96294624
O        9.64395394       5.88884739       8.62217802       0.64412692      -0.59886187       1.44583218
O        2.84192214      11.02430817       6.48966366       0.03189339       0.43542942      -0.50882292
O        1.11138678       0.33048917       9.66339220      -0.99909010       1.39896277       0.79197488
O        0.81811537       5.02495802       8.20520438       0.25026410       0.00659629      -1.08634518
O        7.45625262       7.38985286       4.75848818      -0.31123064      -0.56202802      -0.93291132
O        6.30737951       0.62696229       6.71658420      -0.49208587      -2.13118369       0.72344308
O       10.57524927       9.89680345       4.95823460      -0.20676141      -1.99023023      -0.36180428
O        3.27105305       9.44820007       1.82224342      -0.14327921      -1.18136074      -1.00750821
O        0.30287109       4.54114077       2.98919136       1.80910808      -0.19325983       1.06782566
O       10.00950547       2.04355672       3.95861037       0.65354594      -0.45476979       0.97368302
O        3.55998880       6.18764340       8.04019355       0.55089398      -0.83793901       0.06657730
O        9.52202534       7.45621219       6.71518433       0.62429156       0.38571022      -0.92206747
O        7.68228923       9.34444761       7.90902871       0.58765515       2.22344558       1.03763465
O        1.31892892       6.17816713       5.86594628       0.46891792       0.29341710      -1.46007771
O        8.38154286       8.13297147      10.47503940       0.72654732       1.19162470      -0.14959552
O        9.05826959       1.08726020       7.31716299       0.70567421      -0.94040145      -0.60230293
O        1.79995011       8.40975574       7.59566769      -0.50320866       1.29110006      -1.21956575
O        3.30309853       6.59188397       0.09986565      -0.07640010      -1.04506657       0.40541046
O        6.19674446       2.33796098       8.55661010       0.73827662       0.52329664      -1.61159366
O        9.66195879       4.15617252       0.33647306       1.18665997       1.31584686      -0.51745292
O        2.00606306       3.60352333       4.83765188      -1.09272464      -0.17290085      -1.11674612
O        1.72717771       4.16125782      10.37181032      -1.11271161       0.91452451       0.80877799
O        3.00689765       2.19294489       9.88194454       3.52711556      -0.55345149      -0.06522914
O        8.92808820       0.48402262       1.64817062      -0.97431378      -0.43377851      -0.99958385
O        5.12778257       3.21064828       0.98488672      -0.76656574       0.48027882      -0.39678088
O        8.56788910       9.07486392       2.32682571       0.26296524      -0.52075669      -1.16411472
O        0.05718040       9.32924115       0.08000198       0.22685000       0.47896361      -0.05798360
O        3.46473727       5.00056508       2.48432494      -2.26251838      -0.10535686       0.95442780
O        1.09508713       7.42962454       9.94678049      -0.96917676      -0.83309410      -0.64725261
O        6.51383479       4.49967622       5.57091512       0.39126845      -0.67383949      -0.34915911
O       10.28641848       7.13575310       3.71837186       1.11332386      -2.63048566      -1.89533723
O        8.12514298      10.35920543       4.45733852      -0.02588694       1.72233130      -0.07676847
O        2.92263355       9.46228902      10.32750560      -1.15561403      -0.61083188      -0.07814871
O        3.86434251       3.25171508       7.00540733       1.09769663      -0.88242781      -1.58992249
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2739.76886705 stress="0.09056607841247064 0.009055738507003934 -0.004978113577776157 0.009055738507003934 0.07153340967038534 0.006335341209093244 -0.004978113577776157 0.006335341209093244 0.04543378464332663" free_energy=-2739.76886705 pbc="T T T" config_type=quench 
Hf      11.05233222       1.26167910       8.13789526       0.14902167      -2.24871375      -3.15883988
Hf       3.93961618       8.18889906       3.37855059      -0.61620624       2.48865337      -0.57187679
Hf       7.06643410      10.73885724       2.89555373      -2.07189580       1.99073698       0.07229528
Hf       7.00567135       7.74011463       0.85174799       1.22176752       0.92648032      -0.17215860
Hf       3.56382119       4.47556085       0.66074797      -1.70681504       1.10754001       0.10053159
Hf       2.55932471       4.29431802       8.47582905       1.01049621      -2.08811846       1.89411020
Hf       1.41198219       1.97697302      10.70162094       1.39898235       1.94869414       1.24826034
Hf       3.19812937       7.31737159       6.62786536      -0.52266459       1.76033737      -1.43044778
Hf       9.59029758       9.83730505       1.13421847       1.78812848      -0.11794691      -2.93108667
Hf       0.73774374       2.47035373       2.99047182      -0.50052363       0.98085386       0.90556424
Hf       4.75446098      10.05698812      11.01016979      -3.32520466       0.34378685       2.29935904
Hf       2.45310918       2.20380003       5.94723416       0.45718696      -1.60827793      -2.03266307
Hf      10.03215499       5.65355688       1.78182940       2.04467355      -1.32771682       1.91612611
Hf       8.09521245       7.32478433       7.56585001      -0.01233415       1.54768669       0.18576997
Hf       3.93518733       1.71002379       2.50508443       0.91386063      -0.87512607      -0.80281439
Hf       6.97979235       4.43997889       1.35177558       1.24540105      -1.65562377      -0.12028713
Hf       8.72908843       3.69031026       4.21988051      -1.40816613      -2.68294248      -0.34519125
Hf       4.91279327       6.56687257       9.58214975      -0.19951595      -2.17275738       1.39794596
Hf       1.14909448       9.99738231       5.92910479      -0.25137752       1.20414271       0.58784125
Hf       2.14331385       5.53780343       3.77965033      -0.55644062      -2.80982479       0.32336879
Hf       1.93909882       7.92641644       0.76376657      -0.17506068      -0.37155277      -1.24489739
Hf      10.78336622       5.76429745       9.94668185       2.87971785      -0.74013945      -0.96004646
Hf      10.80545871       5.74226860       6.59247644       1.52025892       3.89718294       0.48490038
Hf       7.34321193       0.06961734       8.51694739       2.18914687      -1.41538236      -0.02622249
Hf       9.32509631       8.38846998       4.38591911       0.51965159      -1.30449458       1.82085684
Hf       9.12522294       1.98647451       0.18685907       0.69044158       0.62865744      -0.18448120
Hf       9.25109155       0.74558889       5.40464260       1.90625719      -0.60544380      -3.35973631
Hf       1.29964060       9.31783041       9.15057456      -1.53541125      -0.33784419       0.07564725
Hf       6.06854330       6.00057440       4.41614165       0.54838138      -2.06459414       3.20226408
Hf       4.75474788      10.62679645       5.88358382      -2.20214256      -0.64087532      -0.10019632
Hf       5.44045982       2.33598542      10.17969712      -2.87126078       0.93237773       0.19421926
Hf       5.84384135       2.73541849       6.56112239      -1.59062874       0.67158817      -2.28617314
O        1.54316624       2.57861347       7.66143277      -1.39940704       0.22696726       1.89479850
O        2.24092926       1.32195280       3.67707469       0.45452903       0.23911400      -1.23900914
O        4.42616207       4.37383949       9.65842031       0.41312266       0.68639833       2.47944815
O       11.08329107      10.30756306       7.52308312       1.55712410      -0.32291585       1.60444954
O        4.52965995       8.80679628       6.77481391       0.14293505      -0.30348532       0.13590857
O        8.20705865       6.16088314       1.37103824      -1.20471201       1.46192929       1.50349830
O        8.61988401       0.57406224       9.99791613       0.08000149       0.83835317       1.50346161
O        2.65361434       8.57803470       4.92954621      -0.45486410       1.13681233      -0.33052448
O        5.75701455       7.35085449       3.08197428       0.82280701       0.05020649      -1.20605359
O        6.83772450       4.38764142       3.35708634      -0.30844413       2.08565896       0.43237139
O        6.30115781       9.48097043       1.54889910      -0.80274899       1.54862816      -1.02882537
O        0.18304990       6.69082183       0.77640378      -0.24488069      -1.25159110      -0.11179407
O        6.20393994       5.91251590       0.28813880      -2.45090954       0.19204553      -1.53531030
O        3.77099323       0.41921467       1.00104386       0.91799738       0.63320018       1.00947382
O        8.89319534       3.75211722       2.19555779      -0.16722999       0.00715123      -0.53380258
O        4.34534614       1.80852323       5.15959358       1.52711325       0.07729021       1.00007534
O        6.46625528       6.46607967       8.40785604       0.07948853       1.06092215       0.08873375
O        5.60552664       0.36161308       9.78003746       1.30275228      -2.01076862       0.85762486
O        4.10629212       6.38134550       4.94869257       0.50138617       0.02771416      -0.41984713
O        0.54632042       0.99709618       5.92205982      -0.74698259      -0.10343144       0.33033975
O        2.20428698       7.08733221       2.60127510      -0.17722466       0.84062301       0.52491695
O       10.58353583       2.30104979       9.68972805      -0.23878980       1.21780843       1.94499175
O        2.27955354       3.08798760       1.31946396       0.36176583      -2.04223543       1.66562402
O        7.30331708       2.90886116      11.03432692       0.44006569      -0.20789899       0.90428471
O        0.04106258       1.66117449       1.26976817      -0.30879136       0.21914148      -2.27750440
O        5.02063847      10.00649670       4.01704369       0.12930568      -0.96195222       0.22210861
O        7.85646066       2.16120764       5.10529111      -0.35035479       0.13961119       0.40173212
O        5.45908847       8.27543430      10.60597420       1.49425122      -1.36077201      -0.83044465
O        9.83798005       4.54219398       5.56466777      -0.72363944      -0.73760310      -0.35404209
O        5.79853364       1.22797484       2.83252163       1.25441792      -1.53092908      -0.13951514
O        9.53006987       6.08070222       8.45926982      -1.47758394       1.05856537      -1.71651291
O        2.86707450       0.11220696       6.47468868      -0.10936216      -1.18212878      -0.76293770
O        0.93306175       0.34157812       9.64253930       0.95162543      -0.99269551      -0.45650984
O        0.75680324       5.17406451       8.15864997      -0.68175258      -0.11492953      -0.38416127
O        7.50828252       7.09364576       5.60229239      -0.50115880       0.14854798      -1.14905483
O        6.17183991       0.33295046       6.96371551      -0.35085602       0.76938988      -1.22638501
O       10.47647103       9.91388228       4.74811954       1.58980529       0.06959649       0.12819525
O        3.49532558       8.98523828       1.54937527       0.46456816      -0.55059155       1.05470262
O        0.33969675       4.51878748       2.90611053       0.39435294       0.71205507      -1.01619539
O       10.07523601       1.94730618       3.86873237       0.00883822       1.28173732       0.97414422
O        3.24828045       6.15635133       8.34623324       1.53074080       2.24911901      -1.34618518
O        9.96749510       7.73528658       6.35739353      -0.64434546      -2.07675459      -0.35006017
O        7.96493065       9.32561170       8.28044773      -1.12846416      -0.84042119      -1.00191240
O        1.52273198       6.15025559       5.61498191      -0.27757315       0.20296996       0.77865366
O        8.58709466       8.75134108      11.00034164      -1.22113151      -0.76597128       1.24022176
O        9.02735439       0.96144601       7.25509234      -0.06871275       0.31405300       2.93895211
O        1.74344537       8.48565043       7.37273138       0.21592728       0.80612584      -0.15589511
O        3.27799839       6.44208871       0.12202001       0.07494588       0.08509306      -0.45300967
O        6.12868215       2.50290439       8.43319811       1.97772597      -0.15210160       0.31652766
O        9.62238561       4.61061072      11.00674305       1.01484033       0.15320832       0.47711431
O        1.59448949       3.58601098       4.69807564       1.82380898      -0.27684271       0.58369762
O        1.60235764       4.22774965      10.33195145       0.43805109      -0.89249282      -0.59151752
O        3.40265762       1.91396458      10.03259707      -0.98164989       1.49907328       0.47512821
O        8.67250516       0.49731662       1.82009380      -0.60328643      -0.51965956      -1.61808262
O        5.05769372       3.26388956       1.27580181       0.68641893      -0.34282836      -1.73057561
O        8.65945353       8.95603673       2.53798175      -0.87763889      -0.42855839       0.78781400
O        0.40587836       9.47311961       0.54253969      -0.24068211      -0.26302058       0.79343331
O        3.85736785       5.01570212       2.60991265      -1.79199595       0.11487964       0.81933849
O        0.64410222       7.56244038       9.78510842       1.06166103       1.83029605      -0.98060526
O        6.60209444       4.42049908       5.92672647      -0.96049373       0.08664162      -0.43130508
O       10.29214634       6.96831309       3.41550599      -1.43539071       0.41438820       0.47594529
O        8.03217124      10.47192367       4.60015889      -0.56438738      -0.52062374       0.27159291
O        3.05162833       9.12343898      10.08051224      -0.36975331       0.92030689       0.06851166
O        3.96393725       3.32898919       7.31371504      -0.78490104      -0.01376280      -2.29217799
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2730.47762655 stress="0.06274255094909946 0.011403206165171376 -0.0023908558958295844 0.011403206165171376 0.04886069201965477 0.004179637390200021 -0.0023908558958295844 0.004179637390200021 0.06548753233436272" free_energy=-2730.47762655 pbc="T T T" config_type=quench 
Hf      11.01667272       0.77281121       8.40472498      -2.94166886       1.31162660       0.61490883
Hf       4.30180418       8.26028448       3.23334912      -1.94898487       1.08766384       0.55343044
Hf       7.05921730      10.84300713       2.88897427       0.14097897       0.06571479       1.46102370
Hf       6.84383668       8.11469181       0.84256318       2.12862429      -0.71047103       2.63605747
Hf       3.47596273       4.47731027       0.51227927      -1.13628248      -3.81503420      -0.61819862
Hf       2.34749067       4.17026158       8.57072948       2.16645504      -0.81887472      -0.08787344
Hf       1.35086833       1.59739641      11.08227797       4.21258692       3.33126949      -1.78288349
Hf       3.00923742       7.28332755       6.44752667       2.46623938       1.75951938       1.40152723
Hf       9.74430221      10.22351100       0.42738482      -2.44211627      -1.53536766      -1.76287191
Hf       0.79778151       2.21146802       3.02086353      -2.45508605       2.17370029       1.92786563
Hf       4.72291232      10.20163766      11.05839741      -1.77408258       0.88000886       1.96347987
Hf       2.65919503       2.00735251       5.73526073       1.33347471       3.51125840       3.46708549
Hf       9.97333570       5.48326093       2.11776186      -0.89578052      -0.52469478       0.38346672
Hf       8.14888924       7.40859992       7.64649378      -2.03910947       1.49102441       0.69457258
Hf       4.26913645       2.28990763       2.46944071       2.42870882      -1.18737458       0.27488125
Hf       6.92054998       4.86108692       1.14154568       1.71714422      -0.99488493       3.19452990
Hf       8.43816756       3.48490518       4.29057205      -0.27863399       0.17590438       0.37872084
Hf       5.01456972       6.61912696       9.69916777      -0.07973353      -2.13579726      -3.31293964
Hf       1.23392073      10.18959047       5.31962319       0.63970748      -2.26369194      -0.89679694
Hf       2.28922508       5.25027421       3.80238415       0.19203861       2.01481775      -2.02457969
Hf       1.69464027       7.75392623       0.91411698       1.28227519      -1.22899663       1.45926632
Hf      10.83119231       5.74419518      10.00485259       1.37330130       0.16251347      -0.63126650
Hf      10.79355892       5.64673205       6.36070797       1.95471895      -2.08569692       0.67122627
Hf       7.25663949       0.29423509       8.59113786       1.78932365      -0.95156319      -1.60028711
Hf       8.94694755       8.34072220       4.40858885      -0.37930884       1.59873399       1.83882529
Hf       9.16227852       2.27678936       0.34151881       0.54765047       2.62657809       0.12314065
Hf       9.25279853       0.69084811       5.50559978      -2.75416397      -1.94275395       1.17917473
Hf       1.59648916       9.30581599       9.06936632      -1.78187880      -0.58807609       2.03451748
Hf       6.16099388       5.99298605       4.57900764       0.20928095      -0.63361042       1.09021724
Hf       4.76969609      10.28894130       6.03333965      -1.39342249      -3.79139809      -0.65218185
Hf       5.25891675       2.38155315      10.26251549      -1.04460914       0.18772506      -1.15715184
Hf       5.77565575       2.72186103       6.33409145      -1.30161224      -0.74644634       1.62567668
O        1.62917987       2.55403892       7.55112950      -1.32035276      -0.23748310      -1.01566907
O        1.44911286       0.64725794       4.00213190       0.88510645       0.84636719       0.76973338
O        4.74260261       4.53317200       9.79532845      -0.12232848      -1.06256635       1.42016593
O       10.78341842      10.10128639       9.45741010       1.19670252      -0.00441450      -0.99350554
O        4.49750173       8.37264695       7.24636249      -0.38803679       1.77813244      -2.23378677
O        8.40601133       6.26903957       1.21653422      -0.91065832      -0.05471425       0.20583055
O        9.00593279       0.45148863      10.13062523      -0.13118610       2.22303248       1.71554415
O        3.12060578       9.01404874       4.89540753      -0.81582966      -0.89119253      -0.03639397
O        5.93591051       6.97351279       2.94146524      -0.51866550       3.04126335      -2.11211322
O        6.93607144       4.54643467       3.17048585       0.54068436       0.36362779       2.09415923
O        6.01509298       9.84667158       1.52829789       0.25619841      -0.84073450       0.00541994
O        0.27494522       6.22037254       1.08649568       1.52085004       1.58162923      -1.10421917
O        6.13211633       6.33220652       0.31620473      -1.87491368       0.11523986      -1.95224699
O        4.07730539       0.96253532       0.85612008       0.05813133      -0.49115479       0.60522319
O        9.01463199       3.54526929       2.23748308       0.85753195      -0.17075218       0.12503567
O        4.43367589       2.16751641       4.65549913       0.23713316      -0.68251758       1.48709571
O        6.66312333       6.48913406       8.48687390      -0.51860540       0.88410170       0.49909430
O        6.14607632       0.28595776      10.31099702      -0.21852423       1.53542119      -1.44103968
O        4.20538415       6.53467136       4.69720627      -1.12288914      -0.17505469       1.65057470
O       11.03201025       0.14850880       6.45345601       2.06066636      -0.04082429       0.46111485
O        2.22459651       7.24935915       2.92454147       0.38096428      -0.78288093      -1.42491602
O       10.95164462       2.43769523      10.23396627      -1.06187796      -2.12196159      -1.45217212
O        2.15737381       2.76237213       1.67451668       1.54722409      -0.40977992       0.21762973
O        7.39334758       3.41997749       0.03750621       1.34469748      -3.75272337      -2.03713479
O        0.02075471       1.53034743       1.37843154      -2.20829027      -1.78397215       0.40779644
O        5.43908617       9.90410589       4.12949501      -1.01125587      -0.61376871       0.31465460
O        7.65123852       2.10101091       5.43721036       0.81217095      -0.27516428      -1.06697552
O        5.42608442       8.39766701      10.39724502       0.71920635       1.55566589       1.04579859
O        9.63397317       4.22826148       5.78202040      -1.11345589      -0.57946560      -1.88228346
O        6.06010079       1.51577631       2.78522603       0.39413922      -1.20991660      -0.16697398
O        9.47460400       6.44315358       8.80710662      -0.67295710       0.74799493      -1.02522810
O        2.90543387       0.14076584       6.03120903       1.71989165      -1.43451510       1.48530097
O        1.55011069       0.59815539       9.46395790      -0.05483068      -1.90453439      -0.80406626
O        0.62472960       5.32159720       8.12934035       0.54752983      -1.45298935       0.44866232
O        7.30785289       7.21447406       5.68132669       0.43148883       0.37102890      -0.88425372
O        5.85268661       0.35291621       7.04128853      -0.33778291      -1.35744494      -1.53573216
O       10.74236284       9.29600461       4.65081614      -0.23875872       0.61120803      -0.29230994
O        3.58937718       9.06240676       1.51196669      -0.56184300      -1.26455868      -0.19423718
O        0.40356858       4.31905673       3.44487626      -0.33514487       0.55445784      -1.80444254
O       10.00601686       1.51157616       3.95265615       0.08362268       2.43879298       0.63605407
O        3.37700600       6.18697084       8.18109690      -0.81208864      -0.33296790      -0.72171320
O        9.84668724       7.16271618       6.07754795      -1.82872289       2.52878797       1.65163414
O        7.65268315       9.51856961       7.89589445       0.57005675      -0.91894494       0.54181909
O        1.57110910       5.88636411       5.54492327      -0.07647379       1.23575518       0.92844945
O        8.18631237       8.99306432      10.99500876       3.19729963       1.38067369       0.09798238
O        9.10220976       1.11047631       7.53159882      -0.83173138      -0.22859520       0.83094991
O        1.71201668       8.84499948       7.20546075      -0.39495138      -0.16520364      -1.18855063
O        3.49081176       6.20754484       0.20323191      -0.76527366       6.96816383      -1.01646918
O        6.26596416       2.11550772       8.24129451       0.67716891       1.94984178       3.01251331
O        9.81377060       4.44787780      10.93087558      -0.39279615      -1.31622897       1.70548168
O        2.37207266       3.52295732       4.56157248      -0.60582768      -2.44128390      -0.53766925
O        1.74640849       4.40693662      10.53237430      -0.79108624       0.29885235      -1.86230778
O        3.25909017       2.44731534      10.07464365       0.72082218       0.80787029       0.04752949
O        8.69963007       0.42078736       1.77279132       0.42611835      -0.32573197      -2.15649358
O        5.15581107       3.27424475       0.99415350       0.31629164       0.75296416      -0.70404018
O        8.14395879       8.92381108       2.75484476      -0.76526929       0.53877159      -1.73754965
O        0.53324291       9.23920553       0.82081246      -1.57004756       1.66700044       0.30374821
O        3.99767773       4.77178395       2.48466183      -2.30639606      -1.23616900       1.25626475
O        0.86967720       7.50279603       9.88756799       2.45937440       1.92958193       0.93334425
O        6.51933417       4.42873288       5.82809207       0.06411827      -0.16575133      -0.80897313
O        9.49596807       6.78348723       3.60819188       1.41812664      -3.64598828      -2.13925123
O        7.82226467      10.42985165       4.87206180       2.67146103       1.25625480      -0.43168910
O        3.28210079       9.99976696       9.81557300      -1.30066288      -1.55313278      -0.65568233
O        3.98757245       3.23989460       7.23863464      -0.07129768      -0.46072556      -1.93107915
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2739.11561357 stress="0.07673690575924799 -0.0032808374006701776 -0.002879475764473719 -0.0032808374006701776 0.06102657506085612 -0.01214272717965752 -0.002879475764473719 -0.01214272717965752 0.07227282933524629" free_energy=-2739.11561357 pbc="T T T" config_type=quench 
Hf      11.08589820       1.27040529       8.00578374      -0.73034432      -0.75813242       1.16301619
Hf       3.82035680       8.17444802       3.24666888       0.52596854      -1.42358229       0.64339942
Hf       6.97598107      10.90373778       2.86265020      -0.23408716       0.41996144      -3.97310158
Hf       6.88309552       7.90039494       0.76879889      -0.28450270      -1.99249599       3.48368436
Hf       3.38629188       4.15329771       0.99672908      -3.16905271       2.25235917       1.25586513
Hf       2.84210175       4.00027064       8.58069992       1.10448883       0.72516508      -1.09506508
Hf       1.46149494       1.93910082      10.76071281      -0.87034931      -0.09673620       0.46968095
Hf       3.10172022       7.42310517       6.39181444       1.77708797       0.65070925       1.72790572
Hf       9.13758058      10.10899314       0.39109920       2.38363272      -0.72815003       0.20814957
Hf       0.75940670       2.46913370       3.28860228       0.11452318      -2.39408906      -0.66924892
Hf       4.67769103      10.05226137      11.03463993      -1.64813822      -1.79767225      -1.21408225
Hf       2.65961411       1.87939571       6.02788225      -0.00748336       0.37649217      -1.14330918
Hf      10.04916041       5.76236465       1.72705653      -1.06350536      -1.07272389       0.41100262
Hf       8.36540982       7.85195639       7.64594962      -1.58962234      -0.42822544      -0.31867737
Hf       3.81056119       0.80902152       2.57567967      -0.65899710       0.90530547       1.32103148
Hf       6.97342560       4.65376160       1.42239737       0.65447152       0.07309541      -0.50499507
Hf       8.45904734       3.74707657       4.46777246      -1.13487832       0.18661067      -1.46423832
Hf       5.42062769       6.27701590       9.44026340      -1.70479000       1.09316380      -0.16306817
Hf       1.05495502      10.07982602       5.81511931       1.87795519      -0.25101312       0.75263788
Hf       1.53926955       5.27359784       4.02519318       6.14673396       1.98506994      -2.03872008
Hf       2.24991292       7.48602354       0.62876724      -1.19433651      -0.39946612      -1.03640856
Hf       0.19376953       5.61919117       9.87116337      -1.52429053      -1.15284103       1.15427090
Hf      10.71336323       5.82370599       6.75006165       0.77652529       0.56872143      -0.20507976
Hf       7.29500908       0.37159873       8.73585938       1.70572501       2.17404815      -1.25022874
Hf       9.20450238       8.54170509       4.25176961      -0.94063167      -2.15975815      -1.29466057
Hf       9.26195902       2.39916081       0.49155455      -0.10208498       0.66701741      -0.36612433
Hf       9.20055837       0.64338046       5.40423296       0.53489166       2.23137872      -0.15332739
Hf       1.07505296       9.40856302       9.30044079       0.75374947      -0.18495144      -0.69593471
Hf       6.13569525       6.17383824       4.68073312      -0.55378505       0.54917395      -1.35805539
Hf       4.77161378      10.53445050       5.74291961      -0.62483672      -0.78082537       1.63758849
Hf       5.60112533       2.66412671      10.19312107       0.71548405       0.89459374      -0.91831203
Hf       5.86181689       2.49679188       6.40478887       1.40455634       1.21098436       0.55541736
O        1.54578592       2.62715809       7.63148991       1.15840542      -0.28103329       0.88574229
O        1.99726911       0.80368353       3.91462133       0.80930359       1.23458570      -0.50340000
O        4.93599338       4.33658319       9.25697924      -0.75186019       0.35339428       0.82699406
O       10.97219152      10.32534988       7.54716694       1.09095015       0.14813410      -0.07624027
O        4.79476458       8.63611446       6.24331763      -0.56388966       0.24312203      -0.34647834
O        8.23063075       6.44178392       1.27804806       0.78801332      -0.98891279       0.93228162
O        8.94248849       0.39392592      10.04658472      -1.18783237       0.60666517       0.72388338
O        2.42634126       8.87675262       4.59258010      -0.60664488       0.31554328       1.69492403
O        5.77796987       7.34228313       2.91085649      -0.32558319       0.22139996       0.47684980
O        6.77708293       4.75897280       3.31926800       0.11986327       1.15213637       2.46495066
O        5.95582228       9.73879972       1.45256537       0.97175756       1.24770539      -0.32717678
O        0.54344316       6.29721836       0.88263020       0.69574053       0.23903613      -1.32915220
O        6.25644213       5.90493689       0.14004597      -0.59548085       1.42556450      -1.81572053
O        3.48460162       0.37366693       0.69083578       0.76005270      -1.10855115       0.47116281
O        8.63870659       3.64109508       2.19602286       2.07705043       0.67432825       0.42384458
O        4.60946055       1.56107435       5.09869154      -1.00027818      -0.17282013      -0.14657656
O        6.89762710       6.69403286       8.23243248       0.90512630       0.97947874      -0.54454666
O        5.85141004       0.59343664      10.15042337      -0.62914327      -1.30528040       0.23259322
O        4.12592232       6.43102986       4.70034366       0.17340239       1.00202783       1.00168424
O        0.61908993       1.11651795       5.95293780      -0.82569025      -1.43614506       1.07814437
O        2.22406980       6.98359075       2.65544162       0.57169424       0.36983009       0.05731170
O       10.81662186       2.36400514       9.88147270      -0.42679130      -0.50790858      -0.25631111
O        2.51548850       2.32825334       1.80768174      -0.56357528       0.82534041      -1.04082323
O        7.33881963       3.18074963       0.16489931       0.62751658      -2.10979495      -2.33743148
O       11.05226758       2.02312301       1.36728972       1.19535285       0.15469494       0.34162403
O        4.60145512      10.18479308       3.75328194       0.39362976       0.61563379      -1.20271805
O        7.65189286       2.15717443       5.10082627       0.12805789      -2.65258384       0.60300115
O        5.58823387       8.16050280      10.45840508      -2.04833687       1.39801245      -1.42513645
O        9.77622718       4.35142611       5.81677375       0.60888674       1.71314485       0.06523525
O        5.74567424       1.30710222       2.61953098      -0.60919087      -1.02101657      -0.19415088
O        9.63469893       6.23942927       8.34313051       0.70037518       0.75402288       0.44374512
O        3.07564729      10.98906731       6.63111694      -1.37795692       1.25300685      -1.45705973
O        1.15275737       0.38303579       9.43499227       0.71464496       1.00387850       0.48804555
O        0.99328890       5.10137065       8.07763645      -0.31789732       0.34649344      -0.09930379
O        7.64422187       7.53683773       5.25531729       0.04455648      -0.15640678       0.53348825
O        5.94752306       0.50604414       6.98571748       1.03822282      -0.03013150       0.28231984
O       10.35400173      10.16277912       4.60023420       1.20789241      -0.08530479       1.48257906
O        3.61756385       8.71884419       1.28337939       0.19122325       1.64799531       1.32624033
O        0.15551079       4.52033552       2.94041770      -0.23670313      -1.65194361       0.49699035
O       10.04281165       2.21761407       4.15148942      -0.01347088      -1.12766441       0.51635430
O        3.82002513       6.26768891       7.97845823      -0.76147022       0.05692419      -0.35388154
O       10.02972403       7.76584657       6.27835012      -0.66181124      -0.27646461      -0.30352609
O        7.67247907       9.78063903       8.08221936       1.04580113      -3.69296779      -1.14250371
O        1.57177943       6.28445963       5.71809315      -2.47509401      -0.69256084       0.10449906
O        8.02631287       8.74321447      10.63421230       2.33757198       1.32596444      -0.85909310
O        9.01568575       1.07748781       7.40662558       0.91384392       0.10991975      -1.71138940
O        1.89602137       8.74282827       7.34139954      -1.10687619      -0.08437760      -1.26566621
O        3.64045107       6.32971991       0.08953378      -1.18928396      -2.55689339      -0.22214701
O        6.65287798       2.62117199       8.47072054      -0.35828663      -2.02869636      -0.26642162
O        9.93069954       4.66090487      11.01598629      -0.11424696      -0.30880915       0.53962707
O        2.12402643       3.51419381       4.80925473      -2.38152274      -0.82115821      -0.63453609
O        1.58640498       4.06578158      10.34937261       1.08832918       0.56074842       0.78040691
O        3.38745461       2.55839668       9.93954602      -0.10201546      -0.92205162       1.04310199
O        8.45967668       0.77071713       1.57549963      -0.47893368      -1.40091538       0.29427510
O        5.14671668       3.71426390       0.92532989       1.21543284      -1.20227493      -0.09470380
O        8.48953946       9.04852674       2.18525091      -0.55570484       1.53043116       0.89098731
O       11.07772272       9.58271456       0.07074874      -1.45582284       0.62864195      -0.71832566
O        3.24536532       4.56601044       2.82376978      -1.19790580       1.05766230      -0.71870666
O        0.89442847       7.43788822       9.85741031       0.57388997       0.42764685      -0.09257605
O        6.73115487       4.41088941       5.68837588      -0.27229203       0.12755017       0.38526618
O       10.10946987       7.05393640       3.31255248      -0.18045199       0.35194181       0.94504975
O        7.88532077      10.44589450       4.53432139      -0.18367159       0.38982024       1.03053710
O        2.91819737       9.24714687       9.77012833       0.83911964       0.73618031       2.32156215
O        4.09584806       3.08474468       7.06992205      -1.87006925       0.05087356       0.37938784
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2737.0635198 stress="0.07392302720087227 0.004478404700735975 -0.0073588203116538705 0.004478404700735975 0.051728338495301056 0.007216213880481561 -0.0073588203116538705 0.007216213880481561 0.05973943420932485" free_energy=-2737.0635198 pbc="T T T" config_type=quench 
Hf       0.02253601       1.09397173       8.28908961      -1.77374221       1.30026040      -0.99567542
Hf       3.87685099       8.30365440       3.28806201       0.38001456       0.31356707      -2.58686373
Hf       7.01684838      10.72919792       2.96327182      -0.72508692      -0.69184559      -1.23249973
Hf       6.99780865       7.72627949       0.89154077      -0.78512564      -0.20238061       0.17769160
Hf       3.52453346       4.68762481       0.79980594      -0.05526225      -1.26342436       0.38961444
Hf       2.73233230       3.95363871       8.59797491       0.72334261       0.76735164      -1.20650941
Hf       1.48844524       2.13227799      10.91403367       1.28434625       0.02424007      -2.79825209
Hf       3.14631461       7.54852815       6.45603881      -1.49354656      -3.46276644       3.29392637
Hf       9.36220788       9.88475326       0.56815899      -2.63643431      -1.82737562       0.15536801
Hf       0.82131496       2.55138914       2.94395707       0.10972733       0.14262287       4.09933284
Hf       4.57444073      10.05789082      10.97823738      -0.43212870       1.26486681       1.95509360
Hf       2.69377677       2.28440603       5.87427693       0.34638082      -1.87404306      -2.55577067
Hf      10.09132828       5.25223133       1.67664597      -3.64828789       1.59387162       4.66674047
Hf       8.27726846       7.72974677       8.11759517      -3.97134098       1.93164888       1.76887374
Hf       4.14785331       1.94697841       2.47888610       0.94720968      -1.58176724       1.15011387
Hf       7.01949105       4.30729834       1.13363311       0.01722272       1.74129237       3.10924637
Hf       8.20152805       3.76799279       4.33914800      -1.27083418      -1.13763524       1.69770872
Hf       5.05900362       6.46259106       9.64240601       0.28138616      -0.98768948      -3.41837099
Hf       1.26130800      10.09564872       5.86829094      -0.71865920      -1.05939822       1.68171623
Hf       2.17377643       5.53415966       3.89042011       0.19700528      -0.18389580       0.94697043
Hf       1.70635291       7.89042250       0.72198402       1.38962665      -0.70594000       0.67482644
Hf      10.99717937       5.86029062       9.85262036       0.48430431      -3.20299779      -1.23613352
Hf      10.76137836       5.91526654       6.59218765       0.04375276      -1.14979683      -1.61296787
Hf       7.67062080       0.35917134       8.57569204      -1.72363546       0.27468696      -2.22694706
Hf       9.19316562       8.17135683       4.50174464      -0.65050745      -1.29514632      -1.08858190
Hf       9.32799156       1.99669597       0.28873627      -3.16720504       0.82689225      -1.22506741
Hf       9.44224729       0.67964898       5.37150381      -0.56300887       1.86193211      -0.63358635
Hf       0.99048040       9.49764462       9.34007163       1.71526096      -2.16515927       0.29392136
Hf       5.77893476       5.89381583       4.23654204       3.45255463      -1.61880663      -0.22012835
Hf       4.63783816      10.21856999       5.82432867       1.75539169       1.93261559       1.45693905
Hf       5.46166883       2.40847735      10.13677128      -0.73230679       0.26711010      -0.08895904
Hf       5.83252859       2.32446516       6.53932347       1.15078731       3.25121316      -2.55319989
O        1.58180552       2.31683039       7.72383564       0.20258589       0.48519922       0.40585518
O        2.15205670       1.25164035       3.60683045       0.34243483       1.08532463       0.18607450
O        4.49242954       4.37081583       9.94558900      -0.39632158       1.80323401      -0.19921077
O       10.84890293      10.20366065       8.04407114      -0.17992170       0.10252768       0.56706129
O        4.60268404       8.67773841       6.94955459       0.53603702       0.73108439      -0.67131550
O        7.99857738       6.07317730       1.60298676       1.95300509       0.13846999       0.58771457
O        8.92229337       0.25556672      10.08723043       0.59232507       0.30189092       2.63157376
O        2.71032623       8.91337647       4.90007919       1.64031380       0.25914289      -0.44218280
O        5.56474086       7.19318264       2.67045214      -1.34728487       0.33962907      -0.01940905
O        6.51539993       4.24883081       3.15040013       0.74683963       1.45613699      -0.26776498
O        5.97764042       9.59578307       1.26996144       0.46234110       1.20618599       0.76612595
O        0.22180036       6.34099325       0.83413233       1.91482443       1.93047484      -2.22684823
O        6.34560770       5.80867313      11.04556716      -0.88684802      -0.47052418       0.69381699
O        3.87888641       0.64700258       0.99285594       0.11581434      -0.83259095       0.73796917
O        8.70082301       3.55279666       2.18010008       1.63425540       0.01550328      -0.32798952
O        4.46400028       2.25336587       4.82621616      -0.45022229      -1.46389943       0.81024569
O        6.61476353       6.76079050       8.37893740       0.54728509       0.18418757       0.24249421
O        5.47759238       0.48443993       9.97466559       1.27696550      -1.74722458      -0.57937699
O        3.99485334       6.38698750       4.91573917      -0.93671478       1.76012720      -0.39521887
O        0.15079626       0.67416948       6.31068584       1.21230489       0.24771633      -2.30486726
O        2.22449266       6.90849957       2.49790062       0.22032853       0.59257451       0.80905252
O       10.54018569       2.32786292       9.78649540      -0.19695559       0.42364084       2.02546056
O        2.40653089       2.84045630       1.39789991      -0.63910428       1.36517792       0.71795169
O        7.32139858       2.74823342       0.02984156       1.55108828      -1.71289758      -1.33059166
O       10.93638762       2.07156944       1.31687528       1.76101368      -0.33399277      -1.35326853
O        5.26337604       9.86197545       3.92438195      -0.72083669      -0.74984430       0.70455875
O        7.74257070       1.98722392       5.10750748       1.36897073      -0.54378027      -0.02916648
O        5.37068031       8.09845681      10.51226504      -0.05658886       2.77121172       1.05318291
O        9.78230359       4.63125980       5.42479951      -0.42253452       0.49860884       0.94513759
O        6.03284170       1.29851465       2.86250380       0.12163034      -1.64548051      -0.48794488
O        9.68271862       6.39184599       8.41176162       2.29095582      -1.43654518       1.63194111
O        3.03361659       0.04821263       6.37860453      -1.02703233       1.23091451      -0.87869823
O        1.00711260       0.34280049       9.92575931       0.70308694       1.04929468      -0.18847217
O        0.86158913       4.95075110       7.92922983      -1.17135382       1.33489311       0.44687407
O        7.29665764       6.98958829       4.83263512      -0.16383768      -0.10724549      -0.88932717
O        5.86973090       0.37992683       6.88919959      -0.14335032      -0.80664774      -0.98702075
O       10.95818643       9.38317152       4.85496930      -1.46688806      -0.15404072      -0.57726383
O        2.96936067       9.03275947       1.76221264       1.50131368       1.02883133       0.19307064
O        0.61418058       4.62362014       3.05326279      -1.39806453      -1.42671265      -2.62355380
O       10.32887215       1.91526403       3.97355326      -0.25678001      -0.42967241       0.97224585
O        3.69225783       6.24306705       8.05323818      -0.97819967      -0.48302101      -0.22842122
O        9.31516131       7.69479393       6.47150619       1.54146353      -0.56794387      -2.19176792
O        7.54660879       9.65796913       7.94296823       1.22427078       0.23532280       0.53122217
O        1.46342585       6.33990628       5.61911153      -1.09598705       0.55833364       0.36872679
O        8.36087178       8.54397078      10.42089043       0.50747438      -0.42591555       1.36817580
O        9.03899049       1.31876897       7.37239305       0.23055197      -1.94600570       0.57341505
O        1.63264327       8.69861430       7.36338962       0.73657907       0.67507423      -0.41041268
O        3.15106647       6.57649291       0.17698060       1.01310522      -1.80349585      -0.64496799
O        6.70962097       2.45618904       8.45085564      -1.53938213      -1.02028150       0.22320390
O        9.48449491       4.88158994      10.95006037       1.40629600      -1.02167441      -0.46765535
O        2.16050676       3.78795477       4.75050652      -0.37465376      -2.38849958       1.23315504
O        1.55115312       4.09455161      10.13828966      -1.34996538       0.53122731       3.06438819
O        3.35200259       2.41110103       9.96311946      -1.85058869      -1.46695620      -0.36646935
O        8.66722593       0.17675356       1.84615452       0.64243406       1.72480727      -2.04753704
O        5.01551430       3.05180405       1.02792374       0.63677464       2.41880498      -1.00954235
O        8.22442561       8.83842024       2.11912518       1.08052740       0.03471669      -0.33366870
O        0.15158666       9.53882960       0.52183984       0.24151101      -1.44838770      -1.20157871
O        3.94384154       4.63372131       2.76102958      -1.66376924       0.80726972      -1.07351067
O        1.05721960       7.39362305       9.72614429      -0.85937198       2.14571197       0.95902611
O        6.49271619       4.13220655       5.66188309       0.80192250       0.46717145      -0.67862645
O       10.10951952       6.76710671       3.51586137      -0.95806606       0.69927395      -0.09317625
O        8.38821573      10.22101806       4.62616662      -0.74276893       0.69837879      -0.87946522
O        2.74955709       9.50015344      10.33567309      -0.05892947      -0.81022984      -0.40553039
O        3.97960789       3.00125943       7.15912250       0.64249039       0.82133135       1.52353158
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2737.07193294 stress="0.07213417333620352 -0.0067737308852884245 0.0033347468753677123 -0.0067737308852884245 0.06271242213597529 0.0009719567991339399 0.0033347468753677123 0.0009719567991339399 0.046400255062316285" free_energy=-2737.07193294 pbc="T T T" config_type=quench 
Hf      10.87546348       0.68299830       8.34995766      -1.56861015       0.17294765       3.35666709
Hf       3.94980099       8.46676120       3.17845140       0.45752774       0.05315927       0.65813842
Hf       7.04522443      10.73620191       2.83455195       1.75091983       0.78566825      -0.90207911
Hf       7.06835724       7.93372000       1.04291617       0.78549672      -1.55547035      -1.85742399
Hf       3.38044484       4.51703096       0.35202285      -0.74882809      -1.75588024       0.66373777
Hf       2.48998094       4.01963260       8.49120679       0.43040010       4.41218605       2.33868154
Hf       1.66176973       1.52344218      10.96885175      -1.63576138       1.43888963       2.35831034
Hf       2.92014749       7.18398717       6.52801592       0.32311356      -0.04991877      -1.06852037
Hf       9.72053961      10.18990615       0.25032192       2.26446796       0.54566260       0.32319104
Hf       0.79818460       2.22703314       3.24520937       0.23102794      -0.66538471      -2.29081793
Hf       4.51064521      10.14391544       0.14890189       0.06405773      -1.33743264      -1.33350508
Hf       2.62322952       2.16478410       5.93343978       2.13458656      -1.47995370      -2.21274773
Hf       9.89065684       5.47613010       2.26552791       2.28346976      -0.47677876      -0.95735002
Hf       8.17530839       7.52573612       7.67216829      -1.67746785      -1.10976174       0.97268917
Hf       4.41147810       2.22079301       2.43970223      -2.11986063       0.52352123      -0.21355491
Hf       7.07116963       4.63748328       1.17980508      -0.88738557       0.32485534       0.63971632
Hf       8.36306416       3.59393499       4.45588067      -1.35204966       1.54567131      -2.79463400
Hf       4.82853838       6.69074252       9.43666649       1.83541576       1.03238157       1.17129712
Hf       1.32584627       9.98579952       5.49542552      -0.45406085       1.68467129      -1.04371410
Hf       2.40848468       5.30627222       3.72404129      -0.59759238      -2.13711998      -1.86089447
Hf       1.78234289       7.65413288       0.93225735      -2.82584340       0.62762584      -2.73567345
Hf      10.95224231       5.68993480       9.98185296      -0.64085261       0.02476208      -0.29472774
Hf      10.83349554       5.81988438       6.16148138      -0.64262096      -0.18926898       0.49590936
Hf       7.32691617       0.34186380       8.63599606       0.74166331      -3.39132614      -1.47943475
Hf       8.88954623       8.32656572       4.43772509       2.14256290      -0.51846160      -0.30655253
Hf       9.30258708       2.42906035       0.26881772       1.07449629      -1.00454719       0.66322378
Hf       9.26255338       0.71429170       5.47840789       1.60972772      -0.83639274      -2.29141047
Hf       1.61117590       9.12231625       9.15636528      -0.73010014       0.00818726       0.49156697
Hf       5.94959715       6.19532105       4.68804967       2.37203235      -1.48339241      -0.48554469
Hf       4.80579122      10.32054427       5.98479424      -1.64534613       1.28543270       4.58307270
Hf       5.37727599       2.43635201      10.06892334      -0.32733676       1.25112716       1.75489002
Hf       5.73548632       2.92594211       6.58110936      -0.22386764      -0.43644888      -3.23223341
O        1.58293681       2.81070827       7.43724554      -2.58275375      -2.61358477      -0.47168602
O        1.94641193       0.78494737       4.09712275      -1.62876875       0.41382393       0.67062033
O        4.49072511       4.72342837       9.59853948       0.13864883      -2.40969621       1.03056213
O       10.67764530       9.98947718       9.07933687       0.67497484       0.69217246       0.36527231
O        4.36119906       8.46886061       6.67080542       0.64404297       1.38248155      -0.69370734
O        8.36219834       6.18579302       1.33581671      -2.33926181       1.56594197      -1.51744433
O        8.78428105       0.73312562       9.94482136       0.12581914      -0.01615546       0.56388496
O        2.48869926       8.71106369       4.51514470       0.80289286       0.70980838       0.97639796
O        5.64577582       7.33536334       3.16964702      -1.09893693       1.34787106      -1.82207339
O        6.94838410       4.99269472       3.17381684      -0.84973768      -0.67171839       1.92174156
O        5.82448550       9.85650884       1.56835469       0.27047893      -1.77322009       0.10466267
O        0.00636953       6.36881592       0.85623460       0.74891093       0.90620954       0.79140395
O        5.96019404       5.96382882       0.21097177       0.44773472       0.75529533       0.29168893
O        3.73068218       0.67067010       1.07519035       0.48344758       0.49837498      -0.56300888
O        8.74799531       3.57948494       2.14859353       1.50593304       0.10609650       1.87110022
O        4.49479819       2.33064465       4.90941195       0.53961939      -0.57449519       0.07347549
O        6.29745639       6.71626852       8.07526358       0.01728159       0.22026508       0.65023080
O        5.55431335       0.39664556       9.95328808       0.75682019       1.10684976      -0.11706474
O        3.97188548       6.09302476       4.96716127       0.26177748       0.57775744       0.59674058
O        0.06556115       0.39088994       6.48809763       1.97908864      -0.27840046      -1.18701744
O        2.61756908       6.96246227       2.52498232      -0.03026984      -1.71118003       1.96445670
O       11.02731094       2.13004185       9.98895469       0.79143380      -1.58373914      -1.22419801
O        2.16365193       2.80232185       1.40957933       1.44796725       0.21218601       1.02217112
O        7.35225302       2.92914925       0.15436318       0.10369836      -1.00151471      -2.48861245
O        0.17621408       1.37666169       1.31749673      -1.39887056       0.29610518       0.67057982
O        5.06225742      10.00759078       4.20710490       0.56766483      -0.46501324      -2.56538947
O        7.72404779       1.94632140       5.15374254      -0.80478560      -0.09909167       1.17239163
O        6.03372263       8.45305090      10.53550759      -1.36116800       0.19031593       0.82208916
O        9.45885239       4.61742788       5.54272245       1.03226608      -1.13398970       1.94532776
O        6.02796334       1.25609653       2.68380834       0.11878585       0.77599118       0.33880026
O        9.34334986       6.38628552       8.71680088       0.26252123       0.36036347       0.97425571
O        3.03676331       0.26486960       6.51483634       0.84004010      -2.04025641      -1.00475573
O        1.78704376       0.05160005       9.68035630       0.20049424      -0.87410173      -1.10111219
O        0.47135398       5.21328171       7.95971551       0.78668873       0.26832682      -0.95631712
O        7.29254857       7.59779487       5.32453588      -0.51179643      -0.32009890       0.95218685
O        5.98202861       0.56971269       7.01968676       0.04570627      -0.39526081      -0.60270292
O       10.76457107       9.67523879       4.65500274      -1.01558797      -0.77458274       0.40513187
O        3.20427975       9.08147704       1.53308029       0.73160153       0.81102792      -1.80782705
O        0.52475487       4.75898835       2.87575614       2.07472857      -1.29494054       1.16837740
O       10.22100551       2.20826209       4.42636245      -0.20743566      -0.43178039      -0.65630317
O        3.27675980       6.04743715       8.05695205      -0.52793011       1.18820175      -0.84684383
O        9.71966135       7.37513580       6.26319464      -0.23105720       1.58112354       0.62718475
O        7.80328147       9.35656421       8.17763739      -0.53627592       2.65724448       0.19752557
O        1.52276552       6.26194217       5.21318719      -1.69940981       0.01465057       2.23920130
O        8.77873524       8.64977877       0.06952982      -1.82087055      -0.66708206       0.35548360
O        9.00231045       0.78575921       7.35704163      -1.53187792       0.61406655       2.55866962
O        1.57052708       8.66641576       7.19301025       0.14808154       0.28414967      -0.51273964
O        3.18490480       6.34666457      11.07473916       0.05018020       2.78390683       1.07977710
O        6.39860206       2.72109873       8.43339660       0.42965147      -0.91046554       0.76173027
O        9.84243333       4.20113812      11.06725722       0.47719170       1.52553423      -0.93483773
O        1.97901678       3.28367193       4.44902486      -0.13408694       1.87813202       0.23312330
O        1.56826983       4.62694525      10.25702211       0.17710694      -0.35462783      -0.18328276
O        3.13245603       2.77389116      10.12233978       1.51055210      -1.53516957      -1.34551321
O        8.40957736       0.24695371       1.48665617       0.72963892      -0.89186057       0.11686608
O        5.17901275       3.30332934       0.79468833      -1.51491103      -0.47256057       0.64855200
O        8.18612066       8.64080167       2.65398555      -1.21377471       0.52763904      -0.01759855
O        0.47470897       9.51820073       0.93557957      -0.65545272      -1.18187760      -1.41762509
O        3.81998404       4.29480908       2.59317659      -0.20941534       0.63482715       0.10093871
O        1.04458139       7.40956060       9.98645642       0.24597344       1.48040411      -0.49580191
O        6.71202506       4.49961446       5.71388356      -0.76374063      -1.48163727       0.26117778
O        9.67888568       6.35591602       4.00335827      -0.07799355       2.42402878      -1.66804005
O        8.22094744      10.44568879       4.46860330      -0.27995490      -0.29431216       1.16154671
O        3.55474756       8.81199943       9.68151991      -0.95226245       0.69798668       0.80414623
O        3.86683712       3.49666246       7.01480140       1.38556045      -0.52595655       0.60175693
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2739.58753292 stress="0.06778729770489983 0.004088468159477465 -0.0013267485447007717 0.004088468159477465 0.04801190526771666 0.007466850161642304 -0.0013267485447007717 0.007466850161642304 0.06610941395906306" free_energy=-2739.58753292 pbc="T T T" config_type=quench 
Hf      11.00658566       1.20675617       8.07063890       0.96685583       0.64969334       0.74249502
Hf       3.68380521       8.44002738       3.29877942       0.76270273      -1.70931660      -0.30718961
Hf       7.14205588      10.80794187       2.81810001      -0.17845436       0.19120264      -0.65766240
Hf       6.85205270       7.61167700       0.98760181       2.68905905       0.59025480       1.65770944
Hf       3.57706508       4.45408283       0.67850336      -0.62506109      -1.56902718      -1.46467259
Hf       2.80531141       4.01485497       8.60635799      -0.59196521       0.26651654      -0.26154974
Hf       1.44409610       2.06432765      10.81386878       0.64889110       0.55831464       0.54649688
Hf       3.22806934       7.54424281       6.59948554      -1.74002456      -3.03362927      -0.65769784
Hf       9.28172184       9.79587671       0.37821129      -0.47186099      -1.33247896       1.38526253
Hf       0.64203080       2.27683634       3.18365344       2.30294255       1.28562914       0.25022845
Hf       4.69444430      10.00101820       0.08241839      -0.80155877       1.35804460      -0.94994391
Hf       2.45028368       2.11268289       5.88979696       1.15615392      -2.09375039       1.24125842
Hf      10.09543057       5.70309417       1.71607720      -0.66501965      -0.22111538       0.61793482
Hf       8.06905199       7.60138178       7.62477083       2.36503792       1.18934153      -3.86565669
Hf       4.05521190       1.45797467       2.72690823       0.70193244      -0.04666461       0.11089868
Hf       7.02487814       4.23024415       1.32363790       1.21029808       2.16794005       1.12488697
Hf       8.33995679       3.85881747       4.63889458      -1.44813470      -0.88547783      -1.49297196
Hf       5.20051476       6.43713559       9.49034928       0.04435025      -0.98352578      -0.71270610
Hf       1.04627104       9.83651942       6.07680142       2.11359189       2.82831857       0.99507965
Hf       1.98608419       5.21587884       3.75323806      -1.36786176       2.95430754       1.13703387
Hf       2.09767581       7.74389392       0.49952177      -3.28385772       1.30917548       0.81696014
Hf      11.00425988       5.99509435       9.75896729       1.08284209      -1.28338232       1.54558376
Hf      10.82778234       6.06662472       6.68319627       1.01996035      -0.49715811      -3.27580184
Hf       7.46709443       0.15894720       8.55806217      -0.26725508      -0.08143584      -1.77468593
Hf       9.36356665       8.41255003       4.20352999      -0.04342776      -0.59264250       0.15691333
Hf       9.27499321       2.13813248       0.40330322      -0.29702643       0.38634265       0.48420056
Hf       9.50702636       0.66485371       5.28940132       0.15825642       1.50871915      -0.07003810
Hf       1.16844422       9.64414876       9.36784832       0.29164244      -2.39834336      -0.58986400
Hf       5.98119634       6.15654870       4.65740449      -0.12823187       1.44436752      -0.66556138
Hf       4.45909048      10.43854007       5.93362572       1.84018287       0.86919901      -1.62814922
Hf       5.47894004       2.11555771      10.12109142      -0.00685807       0.85408361       3.73239189
Hf       5.86899437       2.60594531       6.38474692      -0.34667163      -1.04665004      -0.81746666
O        1.40362988       2.58220015       7.82035020       0.84506995      -0.44507738      -0.01801542
O        2.21349956       1.09486621       3.74883554      -0.40591856       0.15713079       0.41588210
O        4.51137830       4.47159518       9.81085869       0.23747687       0.55389996      -0.05127447
O       11.01064452      10.27216703       7.81981738       0.76665442       0.18740427      -0.75812798
O        4.67607901       8.68460089       6.71839426       2.03009585       1.47598897       0.07934486
O        8.16662375       6.08635755       1.94002740      -1.58730348       1.21326034      -2.43020206
O        8.87413939       0.12620205      10.06490125      -0.64697159       0.48963287      -0.70178059
O        2.65956601       9.04238414       5.00827661      -0.07922623       0.42368488      -0.52885184
O        5.56670109       7.54023093       3.08035216       0.01948114      -0.45107797      -0.57946469
O        6.77363208       4.81674666       3.41528939      -0.07883272      -0.55068272       0.87048256
O        6.32695972       9.67945826       1.37309644      -0.50978170      -0.98012571      -1.05210509
O        0.15613269       6.90556500       0.80668642       0.60893201      -0.21386849      -2.26741004
O        6.17133675       5.92051644       0.27437197      -0.35884159      -1.24541529      -0.71255717
O        4.31545882       0.81057789       0.87108951       0.21421453      -2.31882260      -0.27532360
O        8.72807032       3.53959619       2.16411255       0.09892823      -0.61319692      -0.65971025
O        4.42341555       2.15335560       4.76216195      -0.01754167      -0.29186015       1.43187652
O        6.64403772       6.58820320       8.07774997      -3.10148527      -1.77003704       2.77624862
O        5.96315549       0.14092079       9.98575832       0.67184174      -0.12879781      -1.16302357
O        3.81264516       6.69118171       4.74951541       1.58913493      -0.76645448       0.13345616
O        0.42964018       1.09442813       5.96168276      -0.54398045      -1.17873971       0.79473179
O        2.05848460       7.35137209       2.51146896       1.41761361      -0.34489605       1.51950331
O       10.72151705       2.28449689       9.96557108      -1.39280070      -0.66358354       0.26005756
O        2.26088380       2.29795371       1.55154133       1.10118406       1.40409286      -0.00497953
O        7.48424846       3.00494664      10.86386936       0.56071498      -1.02142568       0.65521781
O       10.91358404       1.83010156       1.55429607      -0.31008724      -0.36856888      -2.84739612
O        4.87476578      10.31996302       3.82328293      -1.44027304      -0.63543997       1.12505714
O        7.52853374       2.16283542       5.35727358       1.65804360       0.51710764      -0.80145758
O        5.32880878       8.14646495      10.40381759       1.09586428       0.75010054       0.74447271
O        9.54586868       4.94556573       5.73321530       0.10165544      -0.71230553       0.03991567
O        6.07579154       1.26741651       2.78159136       0.36248881       0.22416469       0.13385224
O        9.70364927       6.49692345       8.28461933       0.22334765      -0.35893797       2.53686072
O        2.74532195       0.17969602       6.48928568       0.52282893      -1.15569484      -0.18138474
O        1.21094021       0.41064698       9.60514649      -0.05134713       3.56260178       0.17342238
O        1.01436107       5.07028195       8.22598908      -1.43832248       1.93726007      -0.14287094
O        7.24645024       7.42972340       5.55785816       0.81161601      -0.82786361      -0.61226138
O        6.08519427       0.35807004       6.66832836      -1.80510702       0.25877077       0.46102140
O       10.71980784      10.02340681       4.83773719      -1.79070200      -0.86584674      -1.73014398
O        3.50973075       8.91526028       1.23979854       0.97630661       1.06605150       3.18109442
O        0.40284960       4.68486118       2.66649591       2.06366684      -2.30185296       1.41066519
O       10.02356976       2.28189109       4.12873582      -1.41903191      -0.64327173       1.33011975
O        3.75124029       6.24667784       8.07497090      -0.41695776      -0.36706484      -0.03125645
O        9.92239454       7.81951781       6.23408073       0.01688789      -0.10555526      -0.51018211
O        7.71778434       9.46119938       7.72569735      -0.15451990       2.09044506       1.86399399
O        1.34223567       6.36712482       5.46224630       0.01576985      -0.50354977       0.89567792
O        8.44968581       8.05483420      10.84701623      -1.19148833       1.08727688       0.25025926
O        9.14165699       1.20676205       7.17181869      -0.18325676      -1.08126136       1.60326762
O        2.10198392       8.83816055       7.48770464      -1.94562474      -0.06647198       0.64382002
O        3.29018097       6.38688154       0.24562094       1.97103273      -2.73831520      -1.17324480
O        6.45914522       2.24790404       8.50167128       0.20958813      -0.24558510      -2.65257652
O       10.10417853       4.65451746      10.97908976      -0.42492926       1.17825200       0.21806560
O        1.64711608       3.43761502       4.85384579      -1.06311273       3.29745127      -3.11694332
O        1.69630605       4.11528788      10.52299733       2.09415276      -0.72376762       0.15013185
O        3.56892748       2.27530230       9.96153110      -2.80983050       0.28677113      -0.85656837
O        8.66432135       0.37300115       1.60460855      -0.17047107       0.53474045      -1.15978608
O        5.31415514       3.29951240       1.11249263      -2.51110879       0.25714399      -0.52030270
O        8.69791765       8.87436942       2.31895068      -0.39602024       0.72538697      -0.19485569
O        0.03970936       9.55124100       0.03090465       0.14131271       0.32610034      -0.40697016
O        3.44532566       4.74273679       2.55364305      -0.28278031      -0.00260805       1.20128913
O        1.17999646       7.59284486       9.61877037      -0.59458096      -1.08660320       1.14090558
O        6.63499075       4.44670241       5.84608438      -0.69544087      -0.04602657       0.28532226
O       10.21069163       6.87222283       3.47366428      -0.49427870       1.07198382       0.57469023
O        8.29913324      10.47127222       4.43632322      -0.69897837      -0.07543645       0.23696001
O        2.96328760       9.70362817      10.08370728       0.83519351      -0.61279695       0.69954230
O        3.81632126       3.12262344       7.03469218       0.65840569       0.79532967       0.95010211
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2737.11195336 stress="0.049462111474595304 -0.0025420728758146164 0.010850051270452292 -0.0025420728758146164 0.04422938181098692 0.012359398191762705 0.010850051270452292 0.012359398191762705 0.059861062385313774" free_energy=-2737.11195336 pbc="T T T" config_type=quench 
Hf      10.33249882       0.50174824       8.72672866      -1.30668560       2.00111628      -0.91839601
Hf       4.16568467       8.59327215       3.31148461       0.49976941      -1.23643389      -1.85663274
Hf       7.18962383      10.67393177       3.06850968      -1.25229213       0.18109333      -1.10489391
Hf       7.07039056       7.79981452       0.95123399      -2.32970531       0.80851861       0.17602114
Hf       3.62577132       4.82644941       0.54951902       1.09306246      -0.87517684      -0.06827203
Hf       2.72704929       4.15393727       8.47722936       1.08913719       0.93723055      -1.00331834
Hf       1.29919287       2.03061250      10.80926599      -0.86946035       0.25553405       0.06682188
Hf       2.94385544       7.20642687       6.55240720       0.33808517      -0.89594760      -1.01812862
Hf       9.74343017       9.80011140       0.07458101      -1.03575747       0.07936395       1.48771575
Hf       0.81541016       2.50986050       3.34834704      -0.16937693      -0.93566362      -2.39164379
Hf       4.71164998      10.11699457       0.03441492      -0.69227309      -1.85816464       4.01780958
Hf       2.57183540       2.17594681       5.92706181       0.89388129       1.02415723      -1.18983836
Hf      10.14331220       5.76757202       1.67760465       0.85383237      -0.96948595       0.42112577
Hf       7.92509999       7.49596321       7.80820716       1.30757688       2.14995120      -3.38783111
Hf       4.29613396       2.14345325       2.52487502       2.05412524      -0.58561374      -0.21551443
Hf       7.13936978       4.39340360       1.27184803      -2.84932928      -1.62409266       0.50959266
Hf       8.27754470       3.52480437       4.37619548      -1.18716775       0.60964534       0.78833095
Hf       4.99239782       6.66698792       9.55992342      -0.99527924       0.55399346       1.12731357
Hf       1.17131515      10.04404623       5.48449074       1.20810610       2.18221992      -1.85823489
Hf       2.02921252       5.56020848       3.57662801      -1.14505836       0.71780083      -0.48496685
Hf       1.86044906       8.22867185       0.65909097       1.11695571      -0.46956913       2.47096618
Hf       0.24463116       5.76271820       9.92637799      -2.23760545       0.24210685      -1.19384767
Hf      10.53635264       5.98487688       6.44414047       0.35573591       1.20630217      -3.02239262
Hf       7.06894060       0.22661786       8.49133952       1.08910946      -0.56489579       0.22364974
Hf       9.39313696       8.44433471       3.93674714       1.85416505      -0.81832048       3.63799162
Hf       9.17310468       1.82805802       0.51365714      -1.62121143       3.13383560      -0.46002420
Hf       9.51134780       0.89956974       5.49654126      -1.30415840       0.70540760       1.67537907
Hf       1.58660003       9.41798886       8.85228638      -1.02056347       0.44093332       0.79693625
Hf       6.07445087       5.93702003       4.82262281      -0.35113986       0.37981527      -0.11052718
Hf       4.63885171       9.98013176       6.20027861      -1.72657849       1.23411395      -1.21479852
Hf       5.28226615       2.26539862      10.34315225      -0.54584794      -0.74611002       0.47042246
Hf       5.75733222       2.20205084       6.37842748       0.12595779       3.58678874      -0.20225172
O        1.62877567       3.01159963       7.44040104      -0.81850760      -1.34052275       0.16436669
O        1.34172850       0.91326749       4.45342705      -1.11157620       0.32048025       0.87236147
O        4.43706420       4.47661428       9.67652180      -0.15543551       0.36857453       1.16026226
O       10.45160514       9.75981434       9.31578932       0.78935157      -0.62026707       0.14928526
O        4.38672973       8.65267658       7.56666818      -1.54037850      -0.75937432      -0.95994921
O        8.04649888       6.07841832       1.40725389       1.38232947       0.51578219       0.16002608
O        8.58743377       0.50177101      10.04207256       1.13362895      -1.90296248      -0.55015229
O        3.08330561       9.14027579       4.92079903      -0.64515979      -0.22354149       1.59871951
O        5.77108717       7.30811747       3.02275667      -0.63569190      -0.40844350       0.42053667
O        6.89647815       4.63567888       3.39213148      -0.48156355       0.77803719      -1.32744733
O        6.29665210       9.73726845       1.56841212      -0.89664397      -0.29650012      -1.51509168
O        0.44587452       6.58219366       0.66312918      -0.10049890       1.24305739       0.29978415
O        5.70852046       5.99487798       0.23968848       0.36401925      -1.37668964       1.13570921
O        4.42967267       0.78895380       1.04174700       0.76831222       1.32422263      -1.06101954
O        8.43713435       3.22229838       2.11764567       1.89759595      -0.07905824      -0.35527460
O        4.08767180       1.99727589       4.51242217       1.27157511       0.04494923       1.18334367
O        6.72832948       6.65465939       8.98739811       1.55932707      -1.08678324      -1.26084572
O        5.40739812       0.14175418       9.84868146       2.31242076       2.80563899      -2.93774219
O        4.17891001       6.34104045       5.19224887      -1.72509825       0.59265567      -0.70431191
O       10.85636754       0.03501183       6.77849645       1.81164406      -0.75715575      -1.27487652
O        2.24355283       7.50007960       2.76982796       1.06204607      -1.35768798      -0.10054408
O       10.50190129       2.15005271       9.98202123       1.64702658      -0.91373739      -0.34596597
O        2.45053660       2.18394257       2.12932765      -2.68848023      -0.32736937      -1.02622722
O        7.13518518       2.48653654      10.95821731       1.35488833       1.58006875       1.04303860
O       11.09004181       1.85572231       1.31707821       0.75392582       0.53545763      -0.05070114
O        5.50356013       9.71297803       4.41571568       0.76091934       0.38583753      -0.89588791
O        7.78655874       1.97318563       5.53866448      -0.00451733       0.24524032      -0.88680385
O        5.59812734       8.40993279      10.51055895       0.30932787      -0.42298106       0.78438800
O        9.24309845       4.85885189       5.49226880       0.01467205      -0.73757788      -0.49284250
O        6.43167198       1.25805098       2.98548716      -0.64544130       0.32591328       0.28571385
O        9.81839450       6.14432957       8.15676861      -1.71574510       1.11157162       3.45158091
O        2.94917232       0.34572673       6.41899056       1.17975149      -2.96866412       1.01440293
O        1.24299614       0.28097165       9.29584711       0.25445763       0.75570793       0.93981006
O        1.21013281       5.57948103       7.99744198       0.64847767       0.15599258       0.39563925
O        6.86278799       7.31887598       5.97589600       0.23921073      -1.25938602       1.20209191
O        6.08708309       0.10235371       6.54260204       0.19406812       1.82645854       2.00916245
O        0.05945264       9.24051576       4.20215434       0.03878595       0.95967070       0.29832292
O        3.63421127       9.64858227       1.77561426      -1.27488097      -2.00087662      -0.33018623
O        0.58031148       4.66881045       2.42230883       0.08388564      -0.56077711       1.46053769
O       10.02240093       2.43958560       4.27341902       0.60252681      -0.79372958       0.01473860
O        3.85953634       6.14061848       7.84300628      -0.98830048      -0.70443653       1.41728296
O        9.42146647       7.71298461       6.06223763       0.63272190      -0.69923235      -0.21126904
O        7.49913192       9.43426874       8.18907534       0.27541355      -0.95619423      -0.03299764
O        1.07455312       6.38888098       5.22446963       2.38168130      -0.43012335       1.03696545
O        8.65276066       8.27761456      10.85548606      -0.49356007      -0.18700302       0.61804697
O        8.72230248       0.96674624       7.51625907       0.17676146      -0.49409777       0.04506446
O        1.47693254       8.67815793       6.86024107       0.14021800      -0.00777793       3.12413923
O        3.17767311       6.64021667       0.41437129      -0.01948369       0.59050976      -1.56503515
O        6.06759872       2.25636498       8.48053214       0.34277178      -1.54823879      -2.09370114
O        9.91668090       4.75756283      11.02775557       0.45026219       0.89221291      -0.35610209
O        1.73992877       3.67265195       4.60192730       0.35168465      -0.02980746       0.29474110
O        1.45357648       4.24956612      10.35928151       1.63332540      -0.71478353       0.07055958
O        3.13747369       2.40313348      10.14259877      -0.18171551       0.05155470      -0.12971548
O        8.83929939       0.26502532       1.44383652      -0.04603728      -2.95756121       0.97406004
O        5.12639837       3.39252780       1.09948688       0.92370264       0.84208987      -0.73516537
O        8.25343244       8.69039983       2.39246250       0.91702046       0.22701601       0.40284774
O        0.37491851       9.48703539       0.99314051      -1.15083863       0.02666280      -0.99518072
O        3.42708922       4.43712251       2.44428569      -0.61072204       1.83953870       1.45100741
O        1.09448311       7.80162392       9.90272358      -0.06811632       0.08986870      -1.71036708
O        6.37345204       4.04342040       5.77373129       0.63274482       0.70406696      -1.00814000
O       10.25517950       6.85493496       3.39786412      -0.90389148      -0.70255713      -1.38625719
O        8.78077922      10.61666140       4.44569953      -0.68293931      -1.17197927      -0.67831385
O        3.05596832       9.33604320      10.14028188      -0.75865037       0.19317635       0.76698756
O        4.15881508       3.31616227       6.87507876      -2.18861783      -1.38458932       0.56402641
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2747.43267418 stress="0.06942514174527144 0.0015257824813217997 -0.010336164524564756 0.0015257824813217997 0.04773925060260123 -0.0020283245978070384 -0.010336164524564756 -0.0020283245978070384 0.058644768236028925" free_energy=-2747.43267418 pbc="T T T" config_type=quench 
Hf       0.00911639       1.08194187       8.25220541      -1.09082609       2.40472176      -1.43011039
Hf       3.58074563       8.38548998       3.23898268       0.46229027      -0.77486028       1.39491701
Hf       7.39098149      10.87640971       2.35739258       0.26229878       0.27894941       1.02840148
Hf       6.85664905       7.83895730       1.00296566       0.24137531       0.13791987      -0.44681948
Hf       3.52649403       4.43461813       1.02928740      -0.83857477      -1.42748782      -0.62920849
Hf       2.81369938       3.94149000       8.53664123      -1.40017708      -0.11595353       1.57806738
Hf       1.92132700       1.55273992       0.05235513       2.75239821       2.13169443       1.41735302
Hf       3.07574425       7.43799707       6.67370156      -0.21007269      -0.13761721      -2.55352181
Hf       9.34138619       9.92449928       0.05323728      -0.43258010      -1.99355329       0.93307428
Hf       0.85993691       2.57951061       3.19337718      -0.92452146       0.28750156      -0.18112599
Hf       4.72822799      10.06315372      10.84407766      -0.68060283       1.19266815       1.41803447
Hf       2.41016146       2.08804726       5.91622744      -0.52791915       1.19360527      -0.84143071
Hf       9.92705176       5.73505035       2.05331989       2.20118634      -0.64984178      -0.42140832
Hf       8.19139467       7.54111186       8.33284884       0.40531673       2.86245047      -0.74967855
Hf       4.06980590       1.05624148       2.88280456      -0.40872979       1.20660291      -0.02602240
Hf       7.06475644       4.44513105       1.23278989      -0.97953841       0.87548588       1.04198436
Hf       8.25397382       3.69529847       4.44542706       0.56917834       1.25656623      -0.48171528
Hf       4.97335198       6.47280375       9.55095687       1.72461736      -1.21447039       0.25765957
Hf       1.16392629      10.08767717       6.02950393      -0.30571939       0.04188530      -1.35575918
Hf       1.86983814       5.55659558       3.93113424       2.33589226       1.01036841       1.50504017
Hf       2.01750045       7.59620040       0.60376129      -0.43221543      -0.12755542      -0.51638483
Hf       0.13341364       5.63403375       9.96571236       1.21761006      -0.89116090      -0.20179857
Hf      10.65363190       5.85716134       6.74112697       0.25570763       0.39851856      -0.24369112
Hf       7.49962576       0.11093395       8.21461511      -1.09605376       0.45121081      -0.33937640
Hf       8.89242526       8.39486384       4.64303542      -0.93624779      -0.54402384       1.17263063
Hf       9.47910327       2.46811026       0.20117238       1.23716956       0.62356241       1.47915628
Hf       9.53664777       0.59874519       5.31249803      -0.06566320       1.14071385      -0.34956459
Hf       1.27114637       9.52837632       9.23795828       0.00120269      -3.26623524       0.58625327
Hf       5.80832903       6.15593302       4.40905047      -0.57658455      -0.37028584      -0.04156270
Hf       4.49329714      10.55437771       5.79526285      -0.84159287      -0.12501815      -0.54599119
Hf       5.68147308       2.58034589      10.02464973      -0.63609795      -0.96629791      -1.45390794
Hf       5.82325769       2.64412085       6.21403189      -0.51464276      -1.16575565       1.48056737
O        1.45537665       2.45455136       7.87207565       0.97268699      -0.24020107      -0.76807704
O        2.01845502       1.17384886       3.91663721       0.14334012      -0.06995451       0.10699345
O        4.69078453       4.34947387       9.38220607       0.54653307       0.76731070       0.38856842
O       11.05146562      10.21531619       7.83551934       1.00592393       0.37692187       0.78930479
O        4.60904080       8.73518472       6.45728295      -0.79961679      -0.27032767       0.33802461
O        8.18058640       6.29528556       1.42803703      -1.06794926      -0.08397579      -0.57701776
O        8.62422411      11.02229862       9.77319219       0.52049461       0.53291231      -0.16753784
O        2.32697866       9.02918767       4.83700632       0.65450359      -0.17552643      -0.14242422
O        5.48719361       7.35169054       2.89593894      -1.16436328       0.88533217      -2.64349371
O        6.63390045       4.71237674       3.22756784       0.02093201       0.26373114      -0.47281286
O        6.02157137       9.80724068       1.36552264       0.42869124      -0.39655977      -0.41830845
O        0.27062334       6.50915291       0.79875885      -0.62923082       0.01664542       0.55658337
O        6.20585741       5.89238576       0.02777847       0.12212018      -0.08443323       0.64054005
O        3.49428604       0.39542553       1.04637267      -0.79843777      -0.34620160      -2.13476672
O        8.75756877       3.87902859       2.35205037       0.84680440       0.11504760      -0.19942310
O        4.28721717       1.86192412       4.86860407       0.82019712      -0.51635997       0.33188457
O        6.56479072       6.59184909       8.15818024      -1.44029961       0.07560157       1.61819945
O        5.80715198       0.50908645       9.89748467      -0.76485762      -1.12732616       0.51345349
O        3.66371339       6.58769415       4.75231536       1.72634581       0.98369114       1.33443345
O        0.45101502       0.99968720       6.00070891      -1.09321227      -0.16823753       1.43769841
O        1.95158242       7.26220030       2.63938200       0.36124519      -0.14115078       0.03835099
O       10.26744883       2.23732247       9.63746655       0.44648938      -1.00211813      -0.75973994
O        2.65365422       2.61009214       1.81925508      -0.36347534       0.73559346      -0.40838076
O        7.49105252       2.87276226      11.10624772       0.20171366       0.55705291      -0.72502195
O        0.10315700       2.01214302       1.31986538       1.00570283      -0.49198984      -1.07088089
O        4.22531647      10.36184488       3.70370877       0.71862065      -0.51137004       0.79754642
O        7.58144013       2.03935124       5.14133981       0.29650611      -0.10082550       0.37132009
O        5.55593914       8.28603452      10.53071042      -0.05989129      -0.64152993      -0.64840906
O        9.61125822       4.72093165       5.58294953      -0.84671459      -0.94439625      -0.17739663
O        6.03552625       1.18108277       2.64587227      -0.36018443      -0.19551967      -0.03860258
O        9.78579553       6.37818856       8.68668674       0.40232316      -1.17277126      -0.13307860
O        2.79758900       0.20397711       6.56673251       1.03729409      -1.39819261      -0.01612323
O        1.31363136       0.39797434       9.65975731      -0.27398877       0.15561744       0.45629577
O        0.86456891       4.94625972       8.06566624      -0.23673631       0.62142687       0.72701977
O        7.00703123       7.61537465       4.73065228       1.99464004      -0.09016752       0.88295084
O        5.82240520       0.51488095       6.64598685       0.74186116      -0.60438130       0.32478041
O       10.55888009       9.94356201       5.04701119      -1.49163253      -0.62244448      -0.20026629
O        3.47657708       8.81010562       1.37894892      -0.61150605       0.78661378      -1.32123675
O        0.40608873       4.69299790       3.12844815      -2.72302687      -0.59825565      -2.78245880
O       10.12344219       2.15537859       4.11688946      -0.59565984      -0.55770559       0.25347159
O        3.47532272       6.27742821       8.20892069      -0.00948283      -0.05577535      -0.46333985
O        9.29428241       7.47578752       6.45081623       0.77511642      -0.31486681      -0.49445067
O        7.89741771       9.46630767       7.48095668      -0.81590638      -0.43857243       1.05253957
O        1.24064892       6.32089831       5.69532178      -0.50357001       0.72755796       1.01508800
O        8.26168390       8.39845997      10.26996621      -0.10380817      -0.59440727       0.51434744
O        9.05746775       0.91656972       7.34948894       1.46397593       0.43893360      -2.05017631
O        1.74357788       8.68575083       7.32386308       0.22672474      -0.25807148       1.30676238
O        3.49865235       6.34131714       0.15575915      -0.48452685      -0.13468416      -0.06950890
O        6.58565961       2.38614894       8.19014698      -0.74523267       0.57924707      -0.26629025
O       10.21019579       4.39362186       0.06310986      -2.06187797      -0.17734701       0.89782766
O        1.79023492       3.68483298       4.77245150       0.40701639      -1.58954119       0.63266148
O        1.80733252       4.27921685      10.59674641       0.72926539       0.18613096      -0.22952343
O        3.35865892       2.35939124       9.93710473      -0.12320815      -0.81713481       0.57658918
O        8.78553318       0.49026598       1.17503713       0.20339707       0.78518414      -0.00937671
O        5.22243509       3.33573826       0.80206385      -0.41042523       1.81956800       0.83472027
O        8.45284742       9.07835786       1.82152788      -0.92024978      -0.47654789      -1.16983224
O        0.15212604       9.44728727      11.01600339       0.34511671       0.49254011      -0.49409437
O        3.48927316       4.90822357       2.90341754       0.08005591      -0.10165994      -1.77618112
O        1.11003690       7.39779620       9.70038059       1.07944096       1.04297398       1.00750761
O        6.48639131       4.39873148       5.62742563       0.44957601       0.26222627      -0.24747172
O        9.65848618       7.02819247       3.53453755       0.61838253      -0.08471094      -0.10581329
O        8.21587358      10.40220924       4.19308604      -0.01199194       0.57009266       0.11184202
O        3.22395605       9.41659955       9.74075073      -0.85595955       0.21060669       0.21829919
O        3.81508246       3.28825917       6.88818815       0.20610207      -0.11762628       0.62184998
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2739.15612886 stress="0.08346610192278747 0.005335603290560761 0.007014714866072773 0.005335603290560761 0.06929206878862479 -0.00805325483625981 0.007014714866072773 -0.00805325483625981 0.06607163998382569" free_energy=-2739.15612886 pbc="T T T" config_type=quench 
Hf      10.61103473       1.19240397       8.63601261       1.21597762       0.20678747       0.96084144
Hf       3.94713333       8.62703362       3.01650677      -3.08752155      -0.28332760      -0.74966638
Hf       7.10624543      10.40371940       2.63126616       1.66947033       1.84832444       0.16855097
Hf       6.88473031       7.77204749       0.80255813       2.48194976      -0.49680006       0.05676350
Hf       3.34271326       4.33586110       1.13591934      -0.69006667       1.20712218      -1.81677681
Hf       2.85215927       3.98170430       8.71974556       0.59931415      -0.94836487      -0.92635041
Hf       1.69628950       1.87016614      11.02537570      -0.13451158       0.36954641      -1.89292795
Hf       3.17666278       7.59191006       6.52627129      -1.28806125      -1.40885097       0.61719748
Hf       9.70893783      10.24772544       0.01644027      -0.44122972      -2.24960618      -2.03396794
Hf       0.76330373       2.17152907       3.33823732      -1.46415809       2.73189753      -0.42231682
Hf       4.64149560      10.06246817      10.86071797      -3.92378953      -0.83837827       0.42513575
Hf       2.55664716       1.90971589       6.09381716      -0.20648975       1.76288529       1.93951511
Hf      10.13251704       5.60059662       1.85651616      -1.14596390       0.58751960       0.05128625
Hf       8.05413488       7.78394362       7.54755237       0.27297558      -2.45052784      -1.41958071
Hf       4.46515579       1.45240931       2.39800164       0.37952541      -0.51627344      -0.19708436
Hf       6.96941905       4.52217935       1.40695043       1.39943606      -0.79823999      -1.08256083
Hf       8.42212071       3.67656842       4.54593050      -0.41675015      -1.36846005       0.31843769
Hf       5.08034014       6.47161793       9.58465547      -0.98481720      -0.89501063      -0.84950221
Hf       1.09721075      10.11863325       5.63997376       1.21365144      -0.29311276       0.62533283
Hf       2.03848542       5.37926388       4.06033996      -0.56563708       2.00738850       1.77886263
Hf       1.74644470       7.63604328       0.69777368       2.05031284       1.79418615      -0.68930924
Hf       0.08749658       5.45588788       9.78966434       0.45766556       0.83214302       1.96595413
Hf      10.71548318       5.88935033       6.78520154       2.71156875       0.06826399      -2.35259062
Hf       7.11586999       0.27791445       8.28298354       0.83837970       1.40169890       1.25864847
Hf       9.08549680       8.28608140       4.26994429       0.19222910      -0.40770558       0.28561912
Hf       9.52384373       2.54891530       0.39498923      -1.91590908       1.28861805      -1.60876332
Hf       9.24925694       0.46929656       5.61170568       0.13756505       2.13003623      -2.50652651
Hf       1.03150343       9.46352982       9.21611527       1.98354600      -0.77357205       0.63315861
Hf       5.95017062       6.07879797       4.56983172      -0.05952167       0.71440712       2.12113659
Hf       4.71188479      10.55879479       5.58545480      -1.81498694      -1.47776828       1.03569694
Hf       5.58819822       2.49151176      10.12022005      -0.26890719       0.67956179       0.57920936
Hf       5.80390196       2.54947112       6.34763935       1.04577003       2.92383065       0.19135214
O        1.69979277       2.43818251       7.80805254       0.59708420       0.67694982      -0.13052847
O        1.44492238       0.75585556       4.31067176       1.67108184      -0.35312137      -0.14819143
O        4.81868368       4.28608700       9.49376470      -0.23060349       0.91479656       0.75053218
O       10.16080423      10.26719881       8.97801448       0.77939931      -0.09761548      -0.01623246
O        4.76688170       8.71495194       6.38052056       1.17469514       1.64062711      -0.54950809
O        8.14389892       6.11884222       1.47348803       0.07941811       0.67987223      -0.44559231
O        9.01082138       1.14965319      10.15189288       0.84256323      -2.11141745      -0.39194365
O        2.76770590       9.30794095       4.87951164       1.11969859      -0.68518325      -2.00470711
O        5.46676512       7.39284653       2.94793341      -0.11723754      -0.65745101       0.16941626
O        6.89795343       4.74376634       3.45784236      -0.74798492      -0.37382110      -1.04046888
O        5.94581974       9.46119472       1.27371340      -0.16235959       1.73704780       1.31956318
O        0.53242619       6.11929563       0.64154119      -1.44156682       0.23366429       0.68448859
O        6.08857125       5.93838312       0.17312011      -0.11889864      -0.58149127       1.03032626
O        3.77779717       0.63639158       0.75985388       0.54888999       0.26105771       1.57925667
O        8.90538081       3.85902718       2.34296852       0.55365527      -0.95803978      -0.01842666
O        4.57868431       1.91396980       4.89359181      -1.22776724      -1.37179304      -0.56520267
O        6.75723402       6.76111328       8.49589033       0.19898114       0.79898170      -0.57395471
O        5.80587985       0.25729503       9.94295077       1.59420715       1.06040086      -1.80577397
O        3.94776934       6.37046371       5.05386623       0.97755886      -0.07512752      -0.32214628
O        0.23464817       0.70015788       6.40062094      -0.71457971      -1.21496607       1.82732912
O        2.13786212       7.37844035       2.86226477       1.20410252      -0.63480983      -1.54427927
O       10.98045830       2.68273325      10.06542729       0.94382305      -2.04753861      -2.18285983
O        2.42675290       2.54937948       1.96866336       0.53699451       0.17053609      -0.59719738
O        7.40160682       2.96350563      11.09895216      -0.69274722       1.33241358       1.15393913
O        0.06227214       1.82999315       1.24271934       0.85475570      -0.69468708       3.07346764
O        4.92961319      10.56501181       3.52714292      -0.29619138      -0.64357579      -0.07767528
O        7.66342199       1.86168698       5.34279465       0.22022048       2.70424477      -0.66551557
O        5.43706041       8.28863754      10.38651506       0.21660697      -1.04345808      -0.65722470
O        9.52337033       4.82483595       5.62928179       0.15239602      -0.71431834      -0.26343679
O        6.28969665       1.25872998       2.04683373       0.33416774      -1.24563710       0.77077658
O        9.81370451       6.07728803       8.45938034      -1.20543748       0.60102940       0.28215092
O        3.08144346       0.01837085       6.59790373       0.35435354       1.12780296      -1.25144796
O        1.05873053       0.41144849       9.74806917      -0.01028010       1.28788448       0.05592254
O        1.21472261       5.16312385       8.20668744      -0.69169178      -0.78115980      -0.42301193
O        7.52476011       7.22733775       5.41565236      -0.39994793       0.59156341       0.28369466
O        5.97290134       0.47553402       6.71140726      -0.23458299      -0.46321177       0.77265747
O       10.41958964       9.81658010       4.77646072      -0.60926898       0.45369322       0.35106707
O        3.24927023       9.22788743       1.24560326       0.79802527      -1.96499067       2.06548506
O        0.48638639       4.74640245       2.87793952       1.10253943      -1.46785446       1.52340991
O       10.06375996       2.14601728       4.50336987       0.31807930      -0.25836271      -1.24784791
O        3.66858187       6.42017561       8.11621675       0.29555087       0.43886001      -0.17587016
O       10.05010920       7.54919882       6.12408758      -2.21086219       1.09986506       0.67125213
O        7.61503132       9.63194418       7.46943687       0.25592264      -0.09954584       0.72209597
O        1.48419100       6.48454949       5.78404750      -0.52137339      -1.10616823      -0.64910118
O        8.35964597       8.64801503      10.80681392       0.43965914       1.06175514       0.83760052
O        8.95711226       1.14385357       7.43080959      -1.29539776      -1.12215466       0.78606539
O        1.62294485       8.89396952       7.26560249      -0.82963204       0.91232408      -0.43739207
O        3.17159959       6.26059163      11.04984417       0.32284421       0.43042304       1.77867005
O        6.52971747       2.33150636       8.40259392       0.06058803      -1.05050730      -0.95446313
O        9.77571091       4.42242243      10.88259031      -0.04783087       1.99683083       1.99473951
O        1.97096137       3.51068610       5.02706043      -1.29865589      -0.45272311      -2.11333115
O        1.74766840       4.14786031      10.64173722       1.77900398      -1.78783913       0.30257578
O        3.44589769       2.24086473       9.99074353      -0.32239380       0.96330709       0.03142860
O        8.90675846      11.00384869       1.54566829      -1.80797795       0.12988480       1.81451790
O        5.08945719       3.35309756       1.03255442      -1.41764917       0.57592858       1.09014744
O        7.86441721       8.47831866       2.64137733      -0.29220316       1.51898101       0.26778620
O        0.52841853       9.57386031       0.21514292      -1.68026320      -1.12503951       0.86087274
O        3.51001432       4.68614864       3.01413856       0.87936678       0.40276979      -1.50568191
O        0.71821972       7.56078738       9.70168604       0.43838878      -0.68228405       0.72326291
O        6.52762383       4.52352978       5.88731779      -0.06697206      -1.61544834      -1.06446462
O       10.16393562       7.23567252       3.07391509      -0.26386714      -0.93384989       0.05376909
O        7.78179723      10.45777741       4.60325019       0.76469988      -0.83723921      -1.09645900
O        2.91919826       9.66656047       9.91634724       0.36171432      -0.56327559      -0.87890012
O        4.17521370       3.31773974       7.16045427      -2.05582756      -1.33600775      -0.29420570
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2747.19467537 stress="0.0848441039678414 0.0034688735984831067 0.002136074878118706 0.0034688735984831067 0.06398172288821355 -0.001623499348468336 0.002136074878118706 -0.001623499348468336 0.06475276882282666" free_energy=-2747.19467537 pbc="T T T" config_type=quench 
Hf       0.15776470       1.10125518       8.18361750      -2.07575079       1.32637676      -0.26639541
Hf       3.63754838       8.33110442       3.22428138      -0.46633112       0.14288159      -1.02588422
Hf       7.39226839      11.02233216       2.42140558      -0.57856648       0.85840760      -1.02984492
Hf       6.76340084       7.89762453       1.04477365      -0.10246561      -1.01789700      -1.05637144
Hf       3.81354086       4.55915174       1.06188081      -0.43946648       0.78792856      -0.14850577
Hf       2.82947043       3.90659758       8.57401538      -1.89693134       1.25461269      -0.73415653
Hf       2.01860796       1.87916601      11.03214199       0.47595633       0.35050187       0.44149085
Hf       3.18510284       7.47101967       6.53316875      -0.59175953       0.16277506       1.30372091
Hf       9.42745946       9.84059495       0.29421055      -0.61040583      -0.02411154      -0.66316424
Hf       0.59661168       2.57073111       3.34886720      -0.15062285       0.87967812      -1.13595027
Hf       4.65784301      10.26111196      10.83462327       0.04554090      -1.77633455       0.88260593
Hf       2.50204467       2.05135122       5.87384319      -1.14535945       0.71826709      -0.38377226
Hf      10.00453380       5.58243959       1.93479027      -0.40593802       0.77294671       1.60714436
Hf       8.17724197       7.76688156       8.56391798       0.86341073      -0.96390864      -1.29070610
Hf       3.97818337       1.17275167       2.79357978       1.39698041       0.59891138      -0.05406224
Hf       7.23108939       4.29773443       1.14477493      -1.78711342       1.35683300      -0.48823380
Hf       8.18182943       3.69656538       4.37287892       0.15665592      -0.07788394      -0.33749546
Hf       5.02210353       6.37539383       9.56936204       0.06961751       1.73376025       0.58907204
Hf       1.05514518       9.98256838       6.00318497      -1.30007923       0.22125720       0.76408974
Hf       2.02694728       5.45281802       4.00992896       0.14902399       1.29201176      -0.85312896
Hf       1.97338200       7.67487127       0.60223380      -1.86351229      -0.42640901       2.74722100
Hf       0.01850580       5.59434494       9.89550533       0.79309035      -0.16868015      -0.42072078
Hf      10.60135886       5.84133453       6.61902832      -0.89113981       0.73758043       0.52511717
Hf       7.44340392       0.30662061       8.47376052       1.05358153      -1.25272053       0.47933315
Hf       8.87536265       8.40187938       4.46809736      -0.12925190      -3.32195039       0.81100523
Hf       9.64922317       2.43892215       0.26076697      -0.53673635      -0.65502391      -0.90235610
Hf       9.14413982       0.70536958       5.44259911       1.81111953      -0.94202601      -1.38771225
Hf       1.29112968       9.34740895       9.33568532       0.27529420       1.90574094      -1.42226028
Hf       5.72201306       5.85005283       4.15731236       0.80423785       1.45411294       0.04519407
Hf       4.50230001      10.51596569       5.76292946       0.86494107      -0.03585287       0.26691725
Hf       5.53499826       2.59862465       9.90851964       0.33267027      -0.54885187       1.66993682
Hf       5.79029329       2.53762042       6.33301403       0.10939432       0.49175305      -0.04392233
O        1.59930732       2.54817866       7.61089792      -0.09995504      -1.35143863       0.99612049
O        2.03327894       1.29864716       3.84309907       0.07675262      -0.20219190      -0.46364546
O        4.55872311       4.42254051       9.47211239       1.33750455      -1.65656912       0.54990399
O       11.10109044      10.12711763       7.85392728       0.95073617       1.08548806       0.22886582
O        4.77456191       8.76689987       6.55842307      -1.57649924      -0.04276517      -0.51831174
O        8.04934715       6.18073405       1.41395953       0.75787007      -0.15809596      -0.38576779
O        8.86655915      11.07156078       9.89005915      -0.07289759      -0.01467286       0.90811043
O        2.43619629       8.91635280       4.87120398       0.02311643       0.37024989       0.69372601
O        5.38449879       7.43616879       2.59287991      -0.08415289       0.23929826      -0.22678743
O        6.67296925       4.50960423       3.02833991       0.21477642      -0.25517166       0.87754702
O        6.25571748       9.95048358       1.11292305      -0.39874188      -0.26046626       0.53795776
O        0.20889824       6.41112231       0.87075717       0.65749231       0.95510670      -2.44915067
O        5.80803224       5.68562325       0.25275232       0.57952786       0.94634332       0.00099152
O        3.63422816       0.59677607       0.79752371      -0.49448640      -0.10585248       0.43620261
O        8.96408770       3.56745175       2.28191342      -0.01014676       1.30437015      -0.29132018
O        4.28974988       1.83111144       4.83333522       1.27740401      -0.42345092       0.68256225
O        6.64024744       6.65213856       8.42057401      -1.27135893      -0.42673795       0.84452265
O        5.85044914       0.36626052       9.85000024       0.05913131       1.08947736      -0.38853751
O        3.86738660       6.68511629       4.72311870      -0.28158950      -0.14047949       1.20210731
O        0.37279722       0.95587988       6.03518236       0.41986689      -1.18909639       0.47964705
O        2.07229609       6.98936714       2.60955554       0.65909738       0.99942712       0.85966327
O       10.52225769       2.32909561       9.63690652      -0.26219775      -0.53655224       0.16804862
O        2.90650284       2.85250638       1.76993438      -0.11666259      -0.87446131      -0.66636943
O        7.47333634       2.78314061      10.98056527       1.95190014      -0.46427360      -0.70709427
O        0.33607452       2.07931785       1.24769223       0.10355028       0.00638504       0.39427769
O        4.31663787      10.36658907       3.64746394       0.11803445       0.14806173       0.65205482
O        7.52432593       2.02052155       5.18560398       0.38656717       0.25126318       0.34177562
O        5.45783667       8.23744147      10.48496641       0.23450885      -0.02769963       0.89492022
O        9.56909368       4.61195161       5.42123815       0.10786916       0.15373305       0.59550868
O        6.12588997       1.38323027       2.65375218      -1.70593895      -0.89891985      -0.10408098
O        9.74298643       6.33565104       8.72823793       0.79554160       0.03905125      -0.23552787
O        2.84496701       0.10939413       6.54116707      -0.36986111      -0.43608827      -0.70862051
O        1.16127107       0.42365751       9.70218498       1.53961639       0.06001356       1.28028311
O        0.71739900       4.85944114       8.09362509      -0.39675325       1.28356455       0.80374707
O        7.07356571       7.19035825       4.54012511       0.56216785       0.26007027      -0.00689424
O        5.87402724       0.51429604       6.80587228      -0.51662587      -0.76487540      -0.94003700
O       10.27032987       9.79776552       5.12809147       0.42194830       0.25481010      -0.10818788
O        3.19866285       8.98588062       1.41445558       0.72825378       0.75457940       0.25296363
O        0.63394251       4.64612916       2.77803144      -0.77363467      -1.06946280       0.49634548
O        9.97875244       2.02978922       4.20141114      -0.08741756       0.60127040      -0.24161940
O        3.39056234       6.14198325       8.12194027       0.81617358       0.74483601      -1.02680001
O        9.25460348       7.51990230       6.45349400       0.84541171      -0.68041416      -0.77593804
O        7.80427292       9.53778584       7.97793185      -1.14110540       1.61579773      -0.57881028
O        1.23592850       6.37058778       5.77784346       0.39422236      -0.17094877      -0.87605456
O        8.29280303       8.26019074      10.49039648       0.55549190       0.77829097       0.72005690
O        8.98464981       1.04885073       7.33144732       0.48367668      -0.06264397       0.41593253
O        1.82823407       8.65207734       7.43407005       0.51111188      -0.07686983      -1.16274754
O        3.25481260       6.42509718       0.07651514       1.87002859      -2.65973131      -0.08687169
O        6.61267490       2.45286870       8.27874819      -0.58948446       0.29045228      -1.16047550
O        9.88300552       4.46539993      11.04148630      -0.11388578      -0.00101068       0.99192928
O        1.60048393       3.70051473       4.89414696       0.37639778      -1.68729053      -0.15744323
O        1.85050650       3.87600349      10.46186204       0.50357204      -0.16099330       0.03599162
O        3.56704122       2.10198437       9.63685443      -0.18600018       0.57377141       0.18202391
O        9.01065688       0.57950897       1.48245803      -0.15323088      -0.53585067      -0.98822330
O        5.36277196       3.40101462       0.75980901      -0.98463685      -0.68600203      -0.00143812
O        8.46381319       8.97379789       1.89899015      -0.53663743       0.50271312       0.87131768
O        0.23039870       9.34737807       0.18795570      -0.17222484       0.09448517      -0.96750797
O        3.79214470       5.01796292       2.97065746       0.64638418      -0.60597503      -0.13521586
O        1.37924060       7.46775577       9.81532863      -2.04330204      -1.59723958      -0.65738321
O        6.48683805       4.35052930       5.54042733      -0.38561183      -0.17679773      -0.52897161
O        9.78145221       6.85979933       3.55327739      -0.06952294       0.91698333      -0.23901184
O        7.95429066      10.58589882       4.24181816       0.32880765      -1.25052726       1.05279527
O        3.22534391       9.55956943       9.72581929      -1.17826235       0.22945917       0.07533668
O        3.91952191       3.29636479       6.91569294       0.54822820      -0.73242240      -0.22659702
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2743.82242418 stress="0.0778559148851612 0.003985556883742041 -0.0019332622444917405 0.003985556883742041 0.05616946859770331 0.00684685571339976 -0.0019332622444917405 0.00684685571339976 0.053977976558425636" free_energy=-2743.82242418 pbc="T T T" config_type=quench 
Hf      11.05735632       1.15514512       7.86758637       0.73909071      -0.25605741       4.34690074
Hf       3.83309731       8.28603974       3.50270911      -1.73804136       0.74776299      -2.62281141
Hf       6.89620513      10.66302864       2.82092229      -0.30262488      -0.96649034       0.69984623
Hf       6.78401816       7.76610881       1.22086666      -2.10090594      -2.45967143      -0.81693205
Hf       3.67238082       4.65754178       1.05498390       1.06946030       2.03040111      -0.62331632
Hf       2.98181672       4.04300310       8.49546347       0.25032442       0.34455205      -0.68088689
Hf       1.98752304       2.03243566      10.68357076       0.40681462      -2.55027164       0.64354564
Hf       3.26915535       7.46776021       6.66847520      -1.42850084       0.85792169       1.13165986
Hf       8.84093351       9.99750893       0.39932855       1.05902143       0.90227999      -1.17375334
Hf       0.74894465       2.56149853       2.76084064       0.01130475      -2.32531932       2.26256402
Hf       4.48603257      10.22972436      11.09612611      -2.02899818      -0.53596909      -0.12507611
Hf       2.53778448       2.05042331       5.95567444       0.69477571      -0.93941910       0.71355683
Hf      10.16573147       5.64269341       1.84988582      -0.72638751      -0.96850463       1.10307732
Hf       8.04889608       7.57521477       8.68253636       1.99861677       0.16319235      -0.48094346
Hf       4.00489875       1.92417382       2.49761482      -1.86734538      -1.38772309       0.07579832
Hf       7.23081825       4.45931863       1.23677522       0.16363342       0.04982875      -1.28639362
Hf       8.36099919       3.65900386       4.31439751       0.90757527       0.21893022       1.33817831
Hf       5.04960510       6.50764497       9.65409232      -1.16303143       0.05010780       1.98322575
Hf       1.10835335       9.89582433       6.11560975       0.74265401       0.21612260       0.04825765
Hf       2.02193074       5.31057056       4.05183403       0.64172787       1.63609953       0.37100202
Hf       1.92348650       7.70351067       0.67507329       3.65840067       1.86839843       1.18887912
Hf       0.32982773       5.50410806       9.96900804      -0.36268977       0.75605810      -1.10238882
Hf      10.59002099       5.72116878       6.71781023       1.41879334       2.82691194       1.60216221
Hf       7.33787817       0.23030640       8.42086224      -0.33076176       1.55168220      -0.62876333
Hf       8.97696861       8.22294655       4.41480454      -0.63782206      -0.32289842       1.68893883
Hf       9.66215717       2.38726235      10.97932279      -1.33281854       1.06451655      -0.99817506
Hf       9.40242219       0.52375953       5.27698448       0.60588704       0.11710499      -0.61140246
Hf       0.91217930       9.48602251       9.48444937       1.00783624       0.37301801      -1.45494747
Hf       5.81081686       6.00135114       4.38019092       1.91663271      -0.83069762       0.86730316
Hf       4.68481986      10.50521596       5.70347749      -3.04387234      -1.56573714       0.39903654
Hf       5.61636212       2.53445559       9.92059015       0.90572985       0.40112778       0.47481664
Hf       5.78554366       2.47322866       6.08890770       1.54264277       0.99790482       1.34970026
O        1.66775861       2.65038809       7.71625807       0.21081972      -1.81428052      -1.36275361
O        2.29399148       1.22396462       3.28555585      -0.86633225       1.00390157      -0.54931278
O        4.84306351       4.29417729       9.46082840      -0.71317659       2.10658053       0.33017290
O       10.97653351      10.19576574       7.89930852       0.70516477       0.37976644      -0.84094137
O        4.71150870       8.75291833       6.67902955      -0.00328354      -0.11262871       0.01965817
O        8.32097115       6.25270282       1.37738778      -0.97152339      -0.74621920      -0.71669191
O        8.78258128       0.54268608      10.31565413      -0.68714274      -1.74834611      -0.42297573
O        2.75571269       9.23963305       4.97447305      -0.18654125      -1.40562326      -0.42420132
O        5.52839470       7.15807107       2.81282867      -0.98246356       1.20945527      -1.11990988
O        6.91303183       4.78241583       3.14589698       0.00213451      -1.17742633      -0.33743474
O        6.08695635       9.79802277       1.04770334       2.85937303       0.05573866       2.44887348
O        0.68245037       6.25671215       0.93330011      -1.54785076      -1.08619287      -0.88514190
O        5.98255266       5.83095123       0.35134563       0.28327022       0.49226470      -0.10839565
O        3.45355202       0.86207397       0.61801662      -0.23263104       0.93486210       0.90670915
O        9.10309991       3.70183006       2.27106028      -0.98673828       0.94594487       0.05017591
O        4.40832449       1.49532338       4.75536623       0.86704646       0.86999526       1.35829358
O        6.53495160       6.44025433       8.46243254       1.79102986       1.14772218      -0.27563888
O        5.68976264       0.51750385       9.92890636       0.88983137      -1.71142173      -0.50597816
O        3.82750485       6.54271100       4.91839705       1.04025520       0.32005023       0.32722492
O        0.37388452       0.78282908       5.99663883       0.53569224       0.44537514      -0.78308896
O        2.23604912       7.02633409       2.85321381       0.00294470       0.08742843      -0.07919214
O       10.61102162       2.50516118       9.30621331      -0.74204471       0.40115786       0.66775560
O        2.54336616       3.17290259       1.58675497      -1.39651971      -1.67844288      -0.21389004
O        7.57886654       2.92193401      10.90474833      -0.28164744       0.71131546       0.40981389
O        0.20063456       1.82692985       0.89666450       0.28804658       0.91688427       0.96061820
O        5.29057681       9.78918239       3.96105333       0.05393417      -0.03747541      -0.26065514
O        7.59181532       1.97675621       5.17172785       1.22966352       0.05168818      -1.40845758
O        5.17620213       8.35970840      10.46542340      -0.07171634      -0.83594030      -0.95746127
O        9.68587411       4.47419142       5.66797560      -1.28479399      -0.79237004      -1.30322270
O        5.66252399       1.00274418       2.36059928       1.35743147      -0.43437493       0.36609870
O        9.81235530       6.20967913       8.79372844      -0.35536892       0.31989777      -0.85765671
O        2.79367342       0.08001686       6.52994928       0.43117963       0.55571978      -0.63924205
O        1.07655123       0.46956758       9.62387344       0.42140539       1.23209079      -0.23939462
O        1.19847205       4.98278026       8.24005204      -1.68238584       1.23515438       0.12689439
O        7.21246263       7.24730362       4.84072363       0.38480875      -0.12735840      -0.05779616
O        6.00534913       0.28648302       6.72294806       1.30354317       1.25140116       1.02754699
O       10.53845060       9.72522882       4.95937233      -0.12697715       0.28897918       0.16979851
O        3.34571925       9.14163089       1.74825209       0.48411524      -0.76199819       0.13454227
O        0.50132427       4.50260757       2.89192495       0.47827760       0.91164677       0.37543517
O       10.27443583       2.19381493       4.20387698      -1.19979282      -1.34808907      -0.80453241
O        3.63909852       6.27170324       8.21370320       0.03711931      -0.35624846      -0.25385425
O        9.58038645       7.39539512       6.35714639       0.06415356      -0.67074867      -0.51302569
O        7.70609403       9.53814605       8.08013917       0.16378078      -1.86353196       1.05236766
O        1.36613044       6.14914318       5.82097435      -0.61367372      -0.25202801      -0.80515187
O        7.85562527       8.10963206      10.62130296       1.53540945       1.47524681      -0.92379143
O        9.08626966       0.84921128       7.34099079      -0.52601024       0.16588352      -1.07069803
O        1.88786299       8.67475241       7.55679283      -0.34021673      -0.26223815      -0.67956130
O        3.41785820       6.55797522       0.25333580      -0.44370338      -1.10757865      -0.39463290
O        6.41309398       2.38592013       8.07166834       0.12683703      -0.50624643       0.16291503
O       10.00926866       4.48054196      10.99737641       0.69693440      -0.10058382       0.91805444
O        1.96243178       3.33483368       4.69868488      -0.95060953       1.76292936      -1.58382249
O        2.10430137       4.15150086      10.48518756      -0.33302907       0.12321596      -0.53392297
O        3.57481051       2.22558807       9.55743536      -0.05107014       0.46186752      -0.69077070
O        8.58978121       0.13650183       1.94460176       0.12504530      -0.85963003      -0.88251697
O        5.24317914       3.43503622       0.98250307      -0.55885290      -0.66264629       0.34228266
O        7.95533998       8.63180257       2.49598870       0.42675289       1.68645375      -0.34979723
O       10.61640793       9.38031526      10.89986308      -1.47316374       0.74447653       1.46671565
O        3.78736296       4.81493905       3.02943666       0.29054032      -0.61164528      -0.17098472
O        0.99185005       7.45608634       9.92267700       0.39198055      -0.31189317       0.54487307
O        6.69542928       4.44101909       5.48235723      -0.95021765      -2.18967582       0.39662940
O       10.01110294       6.98559841       3.28819375       0.25408895      -0.17872809       0.24355817
O        8.10918410      10.20202764       4.66907003      -0.45256211       1.24185183      -1.08037112
O        2.65374929       9.57429083      10.42610602      -0.27353113      -1.04006651       0.26157902
O        4.06888321       3.38648837       6.69875184      -1.12416141      -0.81043164       0.33562135
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2748.05336591 stress="0.08527712690738072 0.004988616190148317 -0.0035224072219840995 0.004988616190148317 0.05947737496782228 -0.00017435641387683894 -0.0035224072219840995 -0.00017435641387683894 0.06864308029603224" free_energy=-2748.05336591 pbc="T T T" config_type=quench 
Hf      11.05231123       1.26077629       8.19247409       1.49372009      -0.79686546      -0.68871808
Hf       3.71485381       8.33946129       3.31694567       0.54718910      -1.17029665      -0.43339737
Hf       7.09796343      10.87890621       2.58989335       1.99718886       0.44108371      -0.78180006
Hf       6.84186545       7.81361346       0.91532458      -0.93775666      -0.51134399      -0.34525543
Hf       3.68084176       4.45052835       1.07868385       1.29864783      -1.87546850       0.44027359
Hf       2.74379702       4.04161945       8.49849279       1.63380410       0.09189624       0.15833966
Hf       1.99402276       1.83260383      11.01809880       1.53355170      -0.34732712      -0.84446344
Hf       3.02601591       7.43170351       6.51035884      -0.15349720      -1.38357507       2.01757464
Hf       9.05359938       9.95613713       0.26990058       1.76161927       0.59036538      -1.11136440
Hf       0.69524786       2.59631542       3.08598260       0.38214563       0.55184937      -0.04466196
Hf       4.52842770      10.06326424      11.05319493      -0.06747920      -0.39869410      -0.67104806
Hf       2.45066622       2.05058836       5.80705068       0.03147754      -0.32872893       1.97598696
Hf      10.14933552       5.72361807       2.03826216      -1.58684946       0.23981698       1.82356254
Hf       8.12911831       7.68638830       8.24145246       0.92994616       2.26606219       0.36941532
Hf       3.85619702       1.18163858       2.81605725       1.17339690       0.01535215      -0.75233478
Hf       7.40839132       4.53902315       1.08653133      -1.03857415      -0.26346200      -0.24429588
Hf       8.31380933       3.79306805       4.46068828       0.09721675      -0.54182542       1.21389894
Hf       5.10640240       6.37381614       9.56761440      -1.52868109      -1.33738159      -0.47617475
Hf       1.03300226       9.92179408       6.15876963      -0.21364313       1.09336007      -0.40045225
Hf       2.16326672       5.50113294       3.94811767       0.30258952       0.54280625       1.24657488
Hf       2.17235746       7.53600312       0.55621144       0.02360743       0.45201069      -0.06246480
Hf       0.00392091       5.61455961       9.99624003      -0.40931496      -0.87466256      -0.73282161
Hf      10.59474385       5.95298068       6.85930283       1.56596009       0.47439307      -0.81480401
Hf       7.41995289       0.36622042       8.24987541       0.35103987       0.32571006       1.46537382
Hf       8.95523444       8.35919457       4.57828611      -0.00329845      -1.07525134       0.72714751
Hf       9.49535861       2.27216080      11.10455950      -1.09340246      -0.12394085      -1.41235572
Hf       9.48448780       0.70453708       5.38597030      -0.24419204      -0.27608910      -0.29002640
Hf       1.09618277       9.33717482       9.34165843      -0.94527814       0.98895563       0.90863878
Hf       5.84292044       5.95905287       4.26899650       0.61108994       0.56511399       0.10477412
Hf       4.57599687      10.45041054       5.77034009      -0.70227076       0.08313730       0.10823818
Hf       5.67225017       2.46664487      10.06829989      -0.86085248       1.35826364      -1.88698112
Hf       5.81845919       2.50356250       6.19172647       0.36323044       0.57396819       1.98233313
O        1.51379197       2.59800541       7.69577271       0.36651396      -0.62497310      -1.01304831
O        2.10174467       1.11262226       3.83342331      -1.10708097       0.60152461      -0.15770122
O        4.83614250       4.29726947       9.43817687      -0.29880477       0.82994990      -0.16446794
O       11.04860947      10.28218379       7.89498708       0.99035981       0.27478073       0.82288638
O        4.49441976       8.75487690       6.64081336       0.28481876       0.46979527      -0.17301389
O        8.20813162       6.39636536       1.30306412       1.66370396      -0.53187612       1.58928648
O        8.77551054       0.51034781       9.98715096       0.70852067      -0.63050001       0.12789460
O        2.36515009       8.66878296       4.94598392       0.11925560       1.23870300      -0.52154906
O        5.47777499       7.32489807       2.73441982       0.21515659       0.59821342      -0.11045445
O        6.84008860       4.55656583       3.15295117       0.15985448       0.70577842      -0.10482909
O        6.21197114       9.85298102       1.03862616      -0.24529402       0.00904497       0.75985223
O        0.38826693       6.38742003       0.88774959       1.05647776       0.45278878      -2.07409416
O        6.21214985       5.89032634       0.13501510       0.63030562       0.65382878      -0.31450444
O        3.32092423       0.41861909       0.97449264       0.39721955      -0.26272295      -0.72589826
O        9.13399500       3.94267882       2.55978722      -0.14773602       0.73661662      -0.53548247
O        4.54913687       1.63160706       4.79085412      -1.23467730      -0.24925179       0.40541272
O        6.40575777       6.90458255       8.25092017       0.71133034      -0.28577821      -0.05512451
O        5.78565562       0.39515762       9.83422330      -0.22549109      -0.43779299       0.28747804
O        4.00060042       6.51500750       4.94300781      -0.43228582       0.35287332      -0.45769721
O        0.37628794       0.97839478       6.09635909       0.28683531      -0.19920378      -0.33292797
O        2.15795939       7.10706749       2.61327663       0.49362945      -0.22847067       0.27376202
O       10.51671644       2.62050177       9.40905085      -1.15625663       0.70467583       2.56208237
O        2.78213162       2.68319965       1.87138795      -0.29106229       0.90955919      -0.40967173
O        7.56062543       2.92701664      10.78507976       0.89377524       0.62666711       1.30293799
O        0.21472651       2.13453957       1.12419849      -0.16296629       0.05458113       0.37680450
O        4.67954507      10.07899008       3.69836567      -0.13021171       1.07554174       1.01131537
O        7.70014969       2.03020908       5.24163321       0.59033078       0.83180325      -0.74418800
O        5.29087316       8.16505761      10.56789518       0.48714305       0.59198130       0.28398654
O        9.58513342       4.73785121       5.84124811      -1.05090279      -1.27486310      -1.27334216
O        5.90343805       1.20713282       2.38362557      -1.96632793       0.32155688       0.60128432
O        9.58741710       6.32008914       8.71335914       1.33756640      -0.67351379       0.31282387
O        2.74513357       0.00434143       6.35692135       1.12546290       0.23829931      -0.32922851
O        1.21350246       0.50815276       9.78457794      -0.07650785      -0.12639658      -0.30633157
O        0.89973191       5.12960285       8.20549284      -1.28318757       0.13089783       0.81833272
O        7.18222520       7.33174267       4.98083580       0.49142257      -0.28801968      -1.36277536
O        5.98110814       0.28826832       6.71425442       0.22712126       0.48602304       0.00371276
O       10.36980410       9.81192444       5.30336786      -0.29779035      -0.08098212      -1.13547136
O        3.45144728       8.92771289       1.46834820      -0.11574952       0.04340978      -0.01760999
O        0.66730067       4.72761875       2.85227023      -0.06070210      -1.55451202      -0.16409883
O       10.13160135       2.07866085       4.05094066       0.54329906       0.24969096       0.12020795
O        3.50183373       6.16971829       8.12027317       0.07919665      -0.01816744       0.01933672
O        9.44474434       7.61949871       6.51690087      -0.34439542      -0.35484448      -0.30456136
O        7.96118057       9.64827715       7.88025435      -0.59971269      -0.53793235       0.06384345
O        1.40099620       6.18226631       5.82315973      -0.28921538      -0.12260701      -1.13285553
O        8.23648101       8.44930427      10.36348411      -0.70847762      -0.13516846       0.32498679
O        9.16505993       1.13721846       7.35272286      -0.76230191      -0.50612886      -0.84983716
O        1.57023517       8.54325635       7.47579796       0.78371704      -0.65348598      -0.18712222
O        3.50915006       6.16337386       0.19082452      -1.02837085       1.68377328      -0.61549554
O        6.59695472       2.46722212       8.13635289      -0.73030137      -1.36346998       0.24103027
O        9.62388122       4.59651378       0.03179446       0.58057894      -0.49575670       0.91384707
O        1.96269181       3.59445926       4.61518597      -0.25602096      -1.06791778       0.11346032
O        2.04572810       4.02009622      10.37686473      -1.49011199       0.20714452       2.02984208
O        3.55712899       2.21927951       9.83396406       0.21272058      -0.74247006       0.73916836
O        8.45049609       0.70907678       1.33858167       0.55970745      -1.54083609       0.96336525
O        5.40720108       3.63394258       0.80280250      -0.13626118      -0.68745505       0.34539824
O        8.33536922       9.01685213       2.04724315      -0.02664593       0.39252924      -0.50956487
O       11.02094629       9.55330664      11.02651110      -1.80869261       0.08271359       0.10396973
O        3.98126067       5.02099268       2.95091852      -1.20209085      -0.50931266      -0.38431996
O        0.97669480       7.35297000       9.81845636       0.18292696       0.18374025       0.84236770
O        6.45659774       4.31472674       5.70483059       0.23571422       0.60333613      -1.84663260
O       10.11332158       6.91745257       3.74356031      -1.44254675       0.77958032      -0.92055783
O        8.21490902      10.53102709       4.37641140      -0.97468114      -0.64385218      -0.86372328
O        2.90688260       9.06763257      10.14636129      -0.41773643       0.73294660       0.33985226
O        3.91088125       3.06616002       6.96869607      -0.22639795      -0.37531936      -1.15106017
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2740.04587255 stress="0.0751750545516386 0.016095409610410914 -0.0007949749630998985 0.016095409610410914 0.06266475628627523 0.0012787750385328802 -0.0007949749630998985 0.0012787750385328802 0.06537206684348093" free_energy=-2740.04587255 pbc="T T T" config_type=quench 
Hf      10.84974476       1.41440405       8.28182826      -0.64307859      -2.35421487      -0.20265846
Hf       3.87030285       8.38813654       3.30575598       0.81998878      -0.70525570      -0.04369340
Hf       7.05675146      11.06974706       2.72011606      -2.27270181      -0.14137360      -0.69118097
Hf       6.77222500       7.78906401       1.01729619      -1.18904789      -1.95173125       0.11594911
Hf       3.63944607       4.38329243       0.78342365      -0.45130644       2.16888194       0.50502102
Hf       2.89068392       4.11921468       8.39652051      -0.69861429      -1.24917789       0.35483669
Hf       1.81415457       2.01920721      10.78457492      -3.42711829       0.79907459       1.35213095
Hf       3.20358432       7.44048657       6.65347178      -0.88426259       0.45550058      -0.92667740
Hf       9.20455458       9.77394772       0.56937459       1.72927756      -0.67284680      -1.62956318
Hf       0.81770550       2.55015456       3.12422157      -0.09973296      -2.40617299      -1.79311443
Hf       4.62320861      10.02031030       0.10845611      -0.82541027      -0.90294646      -1.89128411
Hf       2.28608302       1.98015107       6.00798070       1.47988647      -2.13349137      -4.96294452
Hf      10.00228023       5.51407250       1.82702726      -1.31942598      -1.05881620       0.94710014
Hf       8.27053927       7.59677110       7.81998899      -1.60222515       2.45556495       0.13843546
Hf       4.06790476       1.50841033       2.74872737      -0.23958588       0.53468725       1.67257986
Hf       7.00234324       4.37130045       1.38865312      -0.93439879       0.98642337      -0.85155902
Hf       8.25646121       3.91934519       4.37460734       1.22844671      -2.06812205       1.87833116
Hf       5.03883304       6.49751947       9.54847170       1.28489434      -0.92870433       0.46765441
Hf       1.16648544       9.90341979       6.11011126      -1.20984373       1.17384487      -0.64300473
Hf       2.06196277       5.46801104       3.99420989       0.60697012      -0.11099461      -1.82018633
Hf       1.80614259       7.64550788       0.67800953       0.10363982       2.01908652       1.89459134
Hf       0.11004958       5.49400722       9.88088578       0.40454421       0.52436186      -0.20904308
Hf      10.76251887       5.82822903       6.62500321       1.04909827      -0.31685660       1.52279503
Hf       7.46653462       0.42129408       8.41411572       0.60225673      -3.02769498      -1.45925017
Hf       9.04525917       8.37272404       4.32033730      -1.01764599      -1.57621819       0.18847015
Hf       9.37437269       2.43379365       0.02516968       2.18974155      -1.60377853       1.07129541
Hf       9.47448371       0.53730355       5.12353344       0.66914912       1.79699256       2.68964335
Hf       1.04366203       9.40183660       9.31882053       0.97549189       0.54478842       2.89273388
Hf       5.97075095       6.02807497       4.72454244       0.34202755       2.26857198       0.32416558
Hf       4.58721911      10.43279478       5.77794410       1.02194821       2.41921538      -1.89401000
Hf       5.61819050       2.36502980      10.10482687      -0.33470804      -0.13622306      -1.80000130
Hf       5.91936361       2.38794990       6.26553741      -0.31689654      -0.69306180      -1.02161008
O        1.37040468       2.62225573       7.45795994      -1.96942232      -0.40226535       3.84928121
O        2.29067726       1.24162760       3.65960654      -0.20884181      -1.07049012       0.83178290
O        4.85742704       4.46342536       9.66363168      -1.15670186      -0.81104731      -1.12757563
O       11.08491708      10.25231824       7.84967604       0.43608897       0.67978278       0.69912459
O        4.64207085       8.76913223       6.67814030       0.00617428      -1.81561351       1.52159350
O        7.95674739       6.10957544       1.17793538       1.17316943      -0.38694339       0.09089642
O        9.01493822       0.86481950       9.74733652       0.60590593      -0.09913209       0.18636151
O        2.76032348       8.93403821       4.91080749      -1.16445246       0.74947199       1.46400378
O        5.66547144       7.43507927       2.89995559       0.26796447      -0.63482013       0.00428532
O        6.73130160       4.80556674       3.38691112      -0.25255785       0.10461802      -1.59200217
O        6.28699056       9.70475546       1.37784563       0.39216605       0.83652971      -0.02440149
O        0.12972265       6.47017341       0.80587069       0.72193480       0.08653542      -0.20503867
O        5.62456204       5.94323794       0.31604834       1.24763885      -0.65745833       1.42868771
O        4.24164200       0.49552533       1.15317889      -0.15913519       0.04378024      -0.81002538
O        8.68139596       3.72391067       2.25638953       0.76907088      -0.31843582       0.31834416
O        4.64982814       1.44091205       5.01631825      -1.32493129       0.12729185      -0.42287744
O        6.62100222       6.58704959       8.32424339      -0.11398289       0.52074594       0.63152751
O        5.80882053       0.21431720       9.65333013      -0.15058661       1.48018958       1.78664887
O        4.03010087       6.55686148       4.98662353      -0.10946954      -0.70330796      -0.47861169
O        0.37421119       0.69685199       5.98649412      -0.19162455       0.77795427       0.40711329
O        1.98687415       7.23599230       2.85845616       0.39917795      -1.30762916      -0.00462081
O       10.85344596       2.70214530       9.84219486       1.18999024      -1.25691964      -2.82897133
O        2.66466364       2.57416662       1.58137322       1.12610342       1.47703093      -1.68316485
O        7.43950845       2.69764104      10.91388016      -0.29239109       1.77903007       0.42570405
O        0.26526847       2.08737726       1.14106784      -1.17595828      -0.08452565       0.37549877
O        5.02124904      10.09039282       3.70333734      -0.84392933       0.25211628       1.39113923
O        7.66883251       2.24445353       5.18049369       0.71382642      -0.40370998      -1.05450510
O        5.51662842       8.22714114      10.50394827      -0.14404976       0.43972368       0.40914241
O        9.68682046       4.53473725       5.67814997      -0.43076670       0.27619296      -0.34734298
O        6.06781865       1.64338911       2.86985734       0.96510535      -0.74589424      -0.38480283
O        9.90554985       6.49273752       8.57798927      -0.03051917      -1.04539859      -0.74373044
O        2.75078168      11.08738603       6.51039927       0.61391873       0.00368390      -0.03193968
O        1.02490831       0.45555616       9.93914982      -0.12963089       0.12139943      -2.27370020
O        0.92969221       4.82776386       8.16395298      -0.96189249       2.03016235      -1.17467435
O        7.34621004       7.38143979       5.40265649       0.08534301      -0.59103059      -0.96069353
O        6.18514612       0.26053805       6.56302742      -0.23054018       0.58172717       1.19882881
O       10.50055163       9.92728024       4.71987667      -0.44005706      -2.28550451       0.22844534
O        3.46928486       8.90463462       1.52337043      -0.13103703       0.38594605      -0.95150515
O        0.42298474       4.42192527       2.82227650       0.00714740       3.06703160      -0.08151730
O       10.26719592       1.99446583       4.11043140      -0.86914838      -0.09876365      -0.70279599
O        3.45754624       6.01071734       8.03924242       1.09937138       1.04505272       0.36369869
O        9.76949999       7.45886674       6.23178950      -0.48011096       1.22732209      -0.90100559
O        7.77201195       9.51755806       7.73854527       1.03811959      -0.68811111       0.33484650
O        1.47432408       6.31281058       5.81213786      -0.36796456      -0.58529543      -0.81820746
O        8.33242731       8.77682199      10.24404823       0.33675452       0.09038569       2.65352311
O        9.02872393       1.24720539       7.20833234       1.84303279      -0.94765846      -0.92933089
O        1.69433860       8.48834419       7.52667114       0.70403394       0.35298364      -0.53748835
O        3.09210899       6.38855764       0.21055602       1.51176415      -2.28212848      -0.06319299
O        6.65401327       2.29260517       8.19451563      -1.59857784       0.56134801       1.00959225
O        9.87508639       4.42604355      10.97248908      -1.09160216       1.16213623       1.65093133
O        1.92980771       3.47004782       4.58165953      -0.52045602       1.07460237       1.35836330
O        1.87388445       4.22482530      10.28689643       0.89967932      -0.64879418       1.69358680
O        3.49326671       2.45806963       9.79402655       0.94001348      -0.99499475      -0.21210151
O        8.43159631       0.47481960       1.39700687       1.05583988      -0.69694827      -0.18772912
O        5.34975121       3.28390841       0.81233530      -1.88576495       0.35235004       1.02362899
O        8.62347181       8.66375298       2.16582276       0.03903994       0.80212055      -0.32759286
O        0.14338330       9.41539762       0.19058060      -1.65883073      -0.37260747      -0.39649620
O        3.54051788       4.73563417       2.82864181       0.10305620       0.42353733      -1.72849262
O        1.11414997       7.28723080       9.94189523      -0.09243038       1.41973449      -1.80378546
O        6.44622843       4.33825397       5.79022220       0.02561229       1.26674839      -0.71672899
O        9.55314902       6.50337951       3.45695221      -0.06862718       1.37464303       0.89197741
O        7.96159699      10.33270819       4.31707073       1.57585422       0.12249735       0.28405548
O        2.87492553       9.71375144      10.28890320      -0.70086565      -1.14710439      -1.23649683
O        3.71245217       3.09113421       6.65672614       2.01260121       1.87681342       3.05458027
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2742.90238164 stress="0.07038938916340477 0.012286095555539391 -0.008519115241604704 0.012286095555539391 0.05430685006285669 0.008546702125239251 -0.008519115241604704 0.008546702125239251 0.05221411244175359" free_energy=-2742.90238164 pbc="T T T" config_type=quench 
Hf       0.16117345       1.28313047       7.97016423      -1.15258004      -0.51951246       2.18297324
Hf       3.83071677       8.44637192       3.18300532       2.29197230      -1.11525483      -2.74401535
Hf       6.91924352      10.63595060       2.77130025      -2.26660948       0.88780719      -0.14942999
Hf       6.97382291       7.71991918       0.92966055      -3.58721205       0.21108974      -0.59415072
Hf       3.71982692       4.73253821       0.79672620      -0.63333495      -0.95800024       0.05798427
Hf       2.73262343       4.11393400       8.34407530       2.52419245       0.53469350       1.02342479
Hf       1.64898413       2.26273462      10.64604856       0.02779640      -0.83469158       1.00930422
Hf       3.07045492       7.36776104       6.80860403       1.60089889      -1.73275543      -1.60064529
Hf       9.24440890       9.97088508       0.34123079      -0.35211624      -0.08068027      -0.54881555
Hf       0.74058056       2.70480641       3.02681487      -1.24081923      -0.12165047      -0.11810634
Hf       4.45429476      10.14548503       0.13059658       0.76604091      -1.23758970      -1.00372084
Hf       2.46891477       1.97374533       5.68582585       0.92565253      -0.49605666      -1.01569648
Hf      10.05952805       5.54114532       1.92960400       1.43116256       0.47931325      -1.62251721
Hf       8.21601631       7.87617094       8.47110252       0.65615550      -1.67419009       0.36984663
Hf       4.10072654       2.20830064       2.55981576       1.15978973      -0.58266933       0.93711497
Hf       7.29692811       4.37712217       1.30258928      -1.54285313       0.51863504      -0.44269365
Hf       8.37806314       3.60168772       4.59647379      -0.22531097       0.35006565      -1.04940473
Hf       5.11147915       6.33294672       9.67364210       0.31627473       1.96885033       0.24017148
Hf       0.99093091       9.76813967       5.91608759       1.73228211       2.56252521       0.51346245
Hf       2.21490676       5.43965709       3.97062801       1.33413680      -0.45275594       1.88710255
Hf       1.96699514       7.75416970       0.42179136       1.40663900      -0.68887351       0.84328615
Hf       0.13159291       5.54536435       9.85284584      -1.06516211       0.08890183       1.71800342
Hf      10.58698501       5.98424976       6.57716935       0.62139538      -1.21823326       1.58165880
Hf       7.50550723       0.40858012       8.51959006      -0.69791401       0.51077388      -0.50538182
Hf       8.82242916       8.06945330       4.41624317      -0.29840804      -0.06546505       1.03053332
Hf       9.44526217       2.26475772       0.17591307       1.38549140      -0.22968603      -1.57961716
Hf       9.44602313       0.71337590       5.26557719      -0.75076728       0.00270901       0.88747646
Hf       1.00330566       9.41263987       9.24035492       0.67593019       1.29698570      -0.46095078
Hf       5.83435198       5.74759382       4.49478330      -0.74466725       0.14704485      -1.12637106
Hf       4.70057680      10.15201562       5.83787902      -0.41102501       1.09439328       1.77905282
Hf       5.23076452       2.16265882      10.37876010      -0.00294283       0.67108214      -0.84349912
Hf       5.82567888       2.36409655       6.47321662      -0.49354598       1.31265918       0.30853578
O        1.72455037       2.62168126       7.48667687      -1.50693947      -1.95845653      -0.44939461
O        2.27859431       1.59185227       3.36987483       0.10538689      -1.16918957       0.91160518
O        4.58884157       4.37102177       9.84277555      -0.26003557      -0.57578432       0.99317443
O        0.09856143      10.37252674       7.70747401       0.17368528      -0.34490165      -0.20185282
O        4.59044592       8.61462077       6.98174581      -0.40683425      -0.38869829      -0.08587151
O        8.31696638       6.18306960       1.05445574       0.66109303      -0.58572152       1.57471132
O        9.06974164       0.69476836       9.80646205      -0.28936197      -1.06006719       1.61154283
O        2.97837077       8.79403645       4.82259359      -2.34199401       0.76081368       2.92033229
O        5.34989128       7.25525473       2.71251561       1.00399499      -1.37865778       1.05637763
O        7.03697586       4.55834090       3.31312973      -1.22232759       0.93557277      -1.85793306
O        5.82958224       9.48227310       1.42227063       1.14898679       2.18391273       1.37537279
O        0.35322411       6.50477938       0.78427648       0.62080388       0.23279662       0.35372618
O        6.08479208       5.96240530       0.33370998       0.09019693      -2.21594353       0.25688776
O        4.09025249       0.99694957       0.82176470       0.29828449      -0.76789912      -0.43042186
O        9.04956906       3.87022854       2.37015530       0.30456362      -1.03287713      -0.42497464
O        4.28683719       1.95603493       4.78868151       0.92384042       0.04848086       1.34429905
O        6.65757230       6.85937791       8.57146745       0.25543371      -0.64870849      -0.57502626
O        5.79775935       0.26346540      10.11282875       0.84333052      -0.54144780      -0.55134689
O        3.94675879       6.21974264       5.15181874      -0.14896701      -0.03401871       0.17995401
O        0.46237676       0.77387963       5.82734199       0.32226616       0.48379225      -0.14787969
O        2.47385834       6.93337834       2.72984869      -0.58170793       0.19954581      -1.01794359
O       11.03697448       2.64174321       9.67513604      -0.72493767      -0.29901974      -1.15058008
O        2.61250933       2.98082417       1.33821701       0.01192346       1.37513758      -1.28565912
O        7.51614678       2.66368619       0.15148258      -0.00590719       1.65243769       0.27631257
O        0.23127141       2.17294704       1.11259460      -0.64197585      -0.58635498       0.49930375
O        5.30863010       9.76515900       4.01050321       0.74616467       0.59052786      -0.36409972
O        7.78359773       1.98012619       5.56155448       0.65879717      -0.19143077      -1.15741806
O        5.51584090       8.28310839      10.58713896      -0.97146312      -0.40154722      -0.80012669
O        9.67225968       4.42424416       5.75295469       0.41842961       2.21030579       1.17118186
O        5.96011285       1.19497256       2.66061822       0.34257082      -0.35421299       0.27009686
O        9.77698759       6.31786222       8.75402063      -0.55567032       1.06347259      -1.78432037
O        2.89427005      10.98604132       6.23333320      -0.22264847       0.81848946      -0.52672301
O        1.12980628       0.47704641       9.65757593       0.04645776      -0.11691032      -0.89326178
O        0.82097863       5.08626748       8.05322429       0.15167374      -0.13268007      -1.00499338
O        7.17607870       6.97443503       5.05935239       0.81299237       1.21517190      -1.02473234
O        6.07778631       0.26929434       6.84770416      -1.42854488       0.33957888      -1.10009095
O       10.42330351       9.49149957       5.07235825      -1.02452308       0.28357015      -1.66226715
O        3.10364469       9.30851987       1.52596301      -0.48646613      -0.60150127      -0.10795063
O        0.71496192       4.65714713       2.84148962      -0.37293453       1.02500995      -0.75467306
O       10.12320660       2.37208132       4.20397662      -0.49496704      -2.06082405      -0.27816786
O        3.50309542       6.09481372       8.32509977      -0.30947458       1.14509191      -1.37821599
O        9.37285498       7.60810541       6.34742964       0.24805799      -1.16045222       0.86843565
O        7.66216586       9.61497964       8.00828613       0.38980757       0.91183634       0.21323609
O        1.38879940       6.29955213       5.82080318      -0.83068583       0.09953426      -1.59560840
O        8.15206540       8.48577761      10.54109149       1.24168557       0.99691945      -0.49374212
O        9.20844939       0.92152650       7.28641607       1.05155518       0.29742430      -0.70108878
O        1.56553930       8.51741290       7.31095874      -0.00932838      -0.43418454       0.88961546
O        3.61639991       6.58090098       0.03019000      -3.00090324       0.72083594       0.82279940
O        6.46377011       2.31415129       8.46692792      -0.20114100      -0.94742655      -0.27462045
O        9.97392350       4.49514996       0.01280682      -0.05367715      -0.76717227       0.33127830
O        1.59986980       3.55408856       4.85004440       0.87068817       0.12069898      -0.15579097
O        1.96362150       4.37875051      10.33244051       0.16814616      -0.63858892      -0.08091196
O        3.42641733       2.02404892       9.52927458      -0.43576620       1.51280602       0.91293117
O        8.92943609       0.56972802       1.28007660      -0.20034314      -1.09449716       0.88081417
O        5.25726075       3.49907177       1.03389463       0.55325018      -1.17709946       0.10735801
O        8.33592270       8.78610144       2.18591747       0.27850448       1.37346107      -0.10370399
O       10.95768549       9.35078493      10.87162298      -0.56436274       0.84045100       1.14166205
O        3.93642658       4.41259917       2.92778616      -1.15524595       0.68294035       0.58928861
O        1.01899718       7.45153042       9.79063113       0.57987494      -0.71682321      -0.69849855
O        6.47697280       4.05742094       5.49100511      -0.18057314       0.40878008       1.33206807
O        9.73647239       6.57149580       3.63018540      -0.06122682       1.04821114       0.51203786
O        8.06161537      10.63017465       4.33384800       1.36297733      -0.57843021       0.71387047
O        2.72149682       9.31038791      10.12824225       1.07544216       0.08984253       0.99420075
O        4.20829961       3.51424346       7.13544576      -0.46047405      -1.33538727      -0.94949949
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2745.53440868 stress="0.07707255213120134 -0.000567788849362793 -0.0006423764999679616 -0.000567788849362793 0.0701436672093524 0.00038385963321129493 -0.0006423764999679616 0.00038385963321129493 0.04932106736805531" free_energy=-2745.53440868 pbc="T T T" config_type=quench 
Hf      10.94054745       1.25895901       8.20994013       1.07299920      -0.34932321       0.66892652
Hf       3.50904421       8.30059431       3.30532046       1.32325986       3.19536959      -0.99274046
Hf       7.38136060      11.03934035       2.34336983      -1.41331121      -0.32440545      -0.91640061
Hf       6.41695813       7.78909245       1.07327022       1.86524392       1.86934988       2.26956473
Hf       3.70828801       4.71535030       0.81274339      -0.62204457      -1.25975037       1.74113581
Hf       2.89449131       3.96581951       8.59692015       0.07423117      -0.10061935      -0.46616148
Hf       2.06548859       1.79026813      11.01932406       0.47125737       0.23989205      -0.43446170
Hf       3.02448754       7.36787412       6.54899590       0.15728413      -0.19201758       1.87020354
Hf       9.35738361       9.94457200       0.00756569       0.40371334      -1.26882350       0.95275482
Hf       0.90745988       2.62710689       2.90206266       0.64359174      -0.41357865       1.48691456
Hf       4.53464251      10.20038408      10.99049338      -0.04117463       0.09945984       1.13233561
Hf       2.36685308       2.09910788       5.90497609       1.79779270      -2.33637701       1.14493881
Hf      10.08209204       5.71472683       1.99304464      -3.32494047      -0.38757330       1.83065094
Hf       8.32262671       7.47565734       8.38146977       0.11605895       2.00233966      -0.44133609
Hf       3.95674233       1.25313829       2.84559425       1.47999412      -0.78991874       1.36353198
Hf       7.10565830       4.47027296       1.24273156       0.54201048       0.36538425       0.81747397
Hf       8.32119563       3.79470950       4.35399980      -0.56759361      -0.44831186      -0.94278752
Hf       5.07521452       6.37543848       9.70573857      -1.24245025       0.74490216      -2.58258395
Hf       1.02770793      10.06315739       6.15497145       0.83648545      -0.61507340      -0.17533325
Hf       2.12869175       5.49766522       3.83196547       0.98688073      -1.30513734       1.87188591
Hf       1.78264390       7.81985736       0.65690926       0.60124176       0.57587762      -2.43153020
Hf       0.07567809       5.50601564      10.01073684       0.11939034       0.29105130      -0.92447555
Hf      10.69381411       5.60588318       6.82052360       0.86797108       1.63479294      -0.15188944
Hf       7.48232133       0.12204134       8.17556775       0.75104954       1.02794332       0.90735629
Hf       8.88016959       8.32591361       4.83150339       0.48971647      -1.52048080      -0.69547795
Hf       9.57886996       2.32885125       0.18378643      -0.54208235       1.48976470      -1.73710350
Hf       9.57011356       0.84395482       5.11239140      -0.57593513      -1.43019816       0.22005260
Hf       1.16409335       9.43823174       9.29796196      -0.73086316      -0.98378316      -0.46733348
Hf       5.78689221       5.90437530       4.31869596       0.03364640       1.31912558       1.39693167
Hf       4.52072084      10.41602473       5.81240200      -1.21642474       0.36325423       0.20321014
Hf       5.65112980       2.46690822      10.14307073       0.83340301      -0.66446989      -1.13647619
Hf       5.93348876       2.44194248       6.30157234      -1.45389883       0.46354468      -0.54169991
O        1.53258779       2.43515686       7.75129344      -0.48288903       0.19811001      -0.03476445
O        2.13404651       1.02846345       3.74721741      -1.12535046       1.99187817      -0.01325272
O        4.87946365       4.38144927       9.48884134      -0.93808106       0.24985362       0.68170405
O       11.02821841      10.23972734       7.87457925       0.73134369       0.56234804       0.16066184
O        4.51935585       8.69622288       6.73994415       0.09702602       0.12707143      -1.36658561
O        8.01214206       6.40700957       1.34543982       0.12487429      -1.03608400      -0.28208250
O        8.99958858       0.29399106       9.77814454       0.06044089       0.33822013      -0.62397832
O        2.33180904       8.97117144       4.81374223       0.06013736      -0.95495191       0.65121419
O        5.32215735       7.26889783       2.78513595       0.35083419       1.22049705      -0.59316666
O        6.78228041       4.61980153       3.26150769      -0.76308474       0.21997763      -1.44560545
O        5.75150440       9.93643773       1.40302441       0.85680295      -0.56249349       1.01351943
O        0.30900559       6.41765112       0.90448121       1.32102201       0.77605047      -1.95282728
O        5.80765548       5.88879185       0.44679798      -1.14909231      -0.47744978      -0.21763664
O        3.21147223       0.58274600       1.06431244       0.50815875       0.31350093      -1.56300352
O        8.87086060       3.97304098       2.34940337       0.00133142      -0.17919266       0.56512937
O        4.51230643       1.78206588       4.88011632      -0.67087798      -0.10117422       1.02840546
O        6.89576184       6.36279539       8.97651698      -0.99451955       0.52891525      -0.09575944
O        5.95869199       0.39730145      10.25349862      -0.62472475       0.22129235      -1.09980793
O        3.83030713       6.47204834       4.80930405      -0.44176373       1.01016735       0.14381437
O        0.42452844       0.94344160       6.04031242      -0.27066631       1.48494403      -0.10932264
O        2.07445437       7.15604242       2.52667065      -0.32420012      -1.41816990       1.97186037
O       10.62107103       2.69691761       9.56638126      -1.18882973      -0.98930885       0.43282336
O        2.61079080       3.07226020       1.85972353       0.13099549      -1.80273882      -0.00117445
O        7.50159343       2.89561316       0.03834826       1.03036524       0.58182133      -0.38178919
O        0.27592678       2.19055214       1.03410390       0.89589919      -0.90887483       0.31224264
O        4.40666716      10.38754294       3.77881239      -0.33034346      -0.79289047       0.39940181
O        7.83083102       2.09116166       5.13417143      -0.55560334      -0.00021741       0.30165555
O        5.38252557       8.41018015      10.54072184       0.60871235      -1.67741023      -0.35992746
O        9.58197137       4.61553874       5.53360473       0.68148835      -0.13794511       0.85912218
O        6.00361249       1.37920573       2.52213405       0.26716388      -1.10640073      -0.00463884
O        9.68168507       6.08651306       8.69611036       2.41123977      -2.09368127       0.30336019
O        2.81818310      11.08194863       6.64854343       0.13831914       0.73663944      -1.52418920
O        1.16309924       0.44175778       9.67453558      -0.27579796       1.04718385       0.92527802
O        0.95598296       4.89030858       8.24207069      -0.43045507       0.06456001       1.09239165
O        7.19605001       7.24462541       5.00449510      -0.51593929      -0.27860549      -0.68609695
O        5.97882091       0.28018080       6.73892171       0.52689773       0.22081578      -0.24654039
O       10.30836790      10.06504598       5.23575507      -0.26041971      -1.73157038      -0.67151490
O        3.15289241       9.08862875       1.46936997       0.25516431      -0.79780468       0.67300471
O        0.46211074       4.72128687       3.09321007      -0.50422724      -0.36520931      -1.03668476
O       10.14916335       2.04203412       3.60413313       0.23482374      -0.12730073       1.78645559
O        3.57842352       6.17486357       8.05325562       0.52893977      -0.61831844       0.52084237
O        9.64277422       7.34789781       6.50815047      -0.57058881       0.57205093      -0.36800362
O        7.66558638       9.36875424       7.84250855      -0.02176962       0.13479881      -0.75554181
O        1.36348155       6.11696585       5.98042093      -0.40521802       0.15660722      -1.90862914
O        8.85404634       8.47825179       9.93691179       0.16926805      -0.08254701       0.68934286
O        9.09297130       1.03401137       7.17899084      -0.15495431      -0.47858273      -0.30701029
O        1.86117559       8.63286700       7.49297809      -1.22023408       0.79628285      -0.45761941
O        3.29574311       6.53136958      10.98740475      -0.25524566      -0.34964659       1.01375237
O        6.55338187       2.28579279       8.19166625      -0.23687620      -0.09839380       0.92236788
O       10.00586469       4.46090976       0.28433208      -0.01242523       0.41552121      -0.91233174
O        2.00670551       3.53670960       4.71307951      -0.72920191       1.35727774      -1.16605644
O        2.17937722       3.95793926      10.72701921      -0.54866766       0.39196069      -1.81603270
O        3.71859545       2.15799627       9.77597126      -1.63529232      -0.44511633       0.54034563
O        8.98087330       0.66306709       1.20233531      -0.97869117      -0.95190797       0.89590457
O        5.15950373       3.38042141       0.86280384       0.78969207       0.60808511      -0.36503273
O        8.10092043       9.15788577       1.48658909       0.06819049       0.69973125      -0.95481033
O        0.19530302       9.32001246       0.20274419       0.12343693       0.19262525      -0.65527792
O        3.78801919       4.98610337       2.82014866      -0.54852040       0.79354772      -0.31821666
O        0.96682399       7.32017165       9.68067419      -0.24105051       0.40215889       1.49546253
O        6.27680142       4.31474684       5.62016307       0.56274243      -0.01451270      -0.10330587
O        9.67650425       7.07992769       3.53192821      -0.03042606       0.92001594       0.52779370
O        8.08772640      10.49290630       4.10778484       0.51849630       0.01913032       0.16758815
O        2.92193090       9.50687364       9.98812797       0.61507559      -0.17486818       0.60683901
O        3.82147731       3.04556059       7.12333293       1.03064260       0.10751720      -1.12414255
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2739.70053858 stress="0.08046905335294731 0.013382598854359716 -0.009361838642053415 0.013382598854359716 0.06790097711304714 0.0003799539152531366 -0.009361838642053415 0.0003799539152531366 0.06287853709268157" free_energy=-2739.70053858 pbc="T T T" config_type=quench 
Hf      10.97551718       1.08300385       8.31401770      -0.97456125       0.49641138       0.66935864
Hf       3.71580383       8.31435281       3.27116334       0.31290941       0.81962014       1.75721877
Hf       7.27172077      11.03225695       2.42303392      -1.89739218       1.02771556       2.14849668
Hf       6.67646364       7.73450429       1.02638548       0.56446284      -0.79269422      -1.46130827
Hf       3.68157329       4.58087857       0.77726316      -0.24595666      -2.48628770       1.91390676
Hf       2.83018174       3.89219696       8.56102140       1.25715003       1.29624910      -3.49767382
Hf       1.72368066       1.98037788      10.81616145       0.68759986       0.20632839      -1.65801541
Hf       2.88266372       7.40761825       6.52053343       1.57389023       0.47430559       1.04067533
Hf       9.12903166       9.96075603       0.24160150       1.56304080      -1.10704719      -0.34512354
Hf       0.66789491       2.40126921       2.73840505       1.84793767       2.69007947       3.84547031
Hf       4.56094780      10.11496836      10.94728641       1.58484855       0.44607704       2.81155476
Hf       2.45198089       1.96416009       5.87835523       0.93255523       1.41232682      -0.46660334
Hf       9.98738410       5.71384846       2.03245821       2.20452847      -1.31126675      -1.50100521
Hf       8.35022913       7.60839321       8.33024838      -1.63683885       0.50445921       0.39276633
Hf       4.13530762       1.77691571       2.72755846       1.19632790      -0.75721395      -0.81565773
Hf       6.90010460       4.41445888       1.43997148       2.10547701      -1.59558261      -0.75975073
Hf       8.43992408       3.76052696       4.51553058      -1.28246503      -0.29704076       0.40843497
Hf       5.03305342       6.34921716       9.58308988       1.07800596       1.53283245      -2.67326451
Hf       0.98899312       9.98359160       6.06295595       1.70227767      -0.02913240       1.46944047
Hf       2.15935381       5.32604682       3.89108188      -0.20080569       0.88268599       0.19209493
Hf       2.04876297       7.68181983       0.59872586      -1.95112665       1.38518804       2.60870092
Hf       0.04229750       5.55046297       9.97728093      -0.23862054       0.24047855      -0.22675520
Hf      10.75526363       5.89588492       6.71733361      -1.46636029       1.19213083      -0.19392552
Hf       7.54802521       0.23505803       8.32393238       0.21344143      -0.72694092      -0.03178032
Hf       9.03095174       8.25532270       4.20302882      -0.36139988       2.94508874       1.77720775
Hf       9.45785173       2.49182254       0.12302401      -1.51989586      -0.36564204      -1.22085951
Hf       9.49176748       0.88344004       5.20793417      -1.64901256      -3.08836611       1.17893543
Hf       1.09372048       9.43637259       9.46586271      -1.22604884      -0.81188697       0.67345161
Hf       5.87341289       6.05784766       4.63344541       1.58960510       0.93656061      -0.74219487
Hf       4.60495206      10.38778896       5.73754030      -0.08219396      -0.51977880       0.38952352
Hf       5.59429151       2.31144986      10.08594131       1.10361689      -0.42694357       0.60103190
Hf       5.85105027       2.53270840       6.43866397       0.84878647       0.04890125      -1.80909524
O        1.77881863       2.24689004       8.06500224      -0.70594435      -0.19794904      -0.71991121
O        2.12499766       1.34398741       3.86390454      -1.00011767       0.63519477      -1.89665934
O        4.62511053       4.27579622       9.57309401       0.67117534      -1.53675193       2.59010220
O       11.01526320      10.08248947       8.08892689      -0.90489117       2.63840071      -1.26374484
O        4.59702883       8.51886596       6.46635825      -0.73699599       1.18421229      -0.56086043
O        8.14731255       6.23698209       1.42528118      -1.21214512       0.00961781       0.28834768
O        9.26424048       0.59136766       9.99256692      -0.56994200      -0.44848849      -1.00586769
O        2.32266410       8.95330998       4.90255014       0.46658861      -0.90997289       0.40827086
O        5.50554558       7.15225158       2.80096364      -0.48179822       0.65933193      -0.06023497
O        6.85077224       4.80605825       3.35196161       0.05620520      -0.08347933       0.89545806
O        6.25091187       9.61250092       1.39254726      -0.06025803       0.52915668      -0.67440559
O        0.50174069       6.40694893       1.04073345      -1.37413211      -0.48725523      -1.13343485
O        5.85548334       5.73881365       0.26053616      -0.10411555      -0.46276265       1.16321479
O        4.17466955       0.56802404       1.07621268      -0.49734579      -0.80535049       0.44841380
O        8.92991715       3.64194635       2.25025958      -1.41850634       1.50975279       0.91699695
O        4.39217012       1.85433089       4.97698720       0.94100941      -1.04154656      -0.75672230
O        6.53382309       6.91922675       8.41920269      -0.37101305      -1.26532836       0.69953275
O        6.16396266       0.14080227      10.00384159      -0.91198958       1.15017965      -0.47349413
O        3.72136008       6.55504043       4.88980541       2.06112208      -1.07371566      -1.42991899
O        0.34729865       0.90046855       6.23473884       0.45575061       0.41450990      -0.38977345
O        2.22666637       7.07749695       2.65568398       0.59691987      -0.40157780      -0.36821809
O       10.67461776       2.78591169       9.52800900       0.31408149      -1.65831040       0.63611290
O        2.58299911       2.72226434       1.45379974      -0.90652375       0.19678867       0.26071608
O        7.44277458       2.92858655      11.07427776      -0.95758292       1.03606356      -0.30534266
O        0.08510782       1.92663678       1.01154123       0.21697862      -1.02920069      -0.55194368
O        4.65330820      10.15868038       3.78926922       0.19743305      -0.49414901       1.15994526
O        7.65606346       2.10611476       5.38307771       2.46532702       0.49486486      -1.96090661
O        5.36250216       8.23189977      10.53417392       0.21124261      -0.70318290       1.05723263
O        9.85253661       4.53192586       5.72288887      -1.08297599      -0.58234044      -0.93449596
O        6.09769498       1.55866461       2.56321152       0.47065901      -1.39716014       1.51631011
O        9.75464519       6.27275500       8.73400034       1.59064313      -1.66004898       0.48267314
O        2.79495710       0.06575508       6.22671231       0.95407473      -1.51954041       0.73047173
O        1.04303713       0.28589244      10.00821679       0.76708386       1.91362481      -0.91721654
O        0.85038600       5.10409396       8.09610993       1.42035520      -0.56493413       1.25266310
O        7.36610315       7.39870168       4.85229109      -1.53433499      -1.29457568      -1.31949371
O        6.07604201       0.14942028       6.92390463      -0.77990744       0.53912661      -1.17723115
O       10.46898587       9.79219827       5.13618665      -2.51398091      -0.06892202      -1.68521366
O        3.30249551       9.11763659       1.61951500       0.02100527      -0.45539765      -1.97806049
O        0.38581575       4.45097154       2.70214875       1.93318561      -1.32083926       1.42386798
O       10.26309818       2.26648637       4.05286680      -0.90841982      -0.64014526       0.32696043
O        3.92028532       5.81205222       7.95815892      -2.69050591       1.95189697      -0.52606078
O        9.25945986       7.38205437       6.49365099       1.94334784      -0.38724785      -0.43238855
O        8.10222310       9.49805226       8.09141095      -0.41616981       2.35372057      -0.04467691
O        1.37051753       6.33207235       5.70816625      -1.16545331      -0.31514344      -0.29888682
O        8.26138745       8.14749549      10.42151455       0.12537413       1.86093569       2.04777576
O        9.13362968       1.12189848       7.16908260       0.15177162      -0.80971807       1.30932507
O        1.67225988       8.69971282       7.56927242       1.50175538      -1.33995713      -0.97346855
O        3.29925060       6.42532288       0.01041518       1.35366003      -1.80463749      -0.88816461
O        6.61026415       2.27251190       8.23776136      -0.82054785       0.25788125       2.15365485
O       10.03568359       4.47334326       0.15473516       0.01518027       1.01152298      -0.19262089
O        2.14441237       3.71054881       4.89395358      -0.92951178      -0.49898060       0.68623599
O        1.98622681       4.01262194      10.29577423      -0.43828269       0.64910046       2.63496132
O        3.66535395       1.88904737      10.10337003      -0.39156495       0.52576820      -0.89426420
O        8.51181144       0.79414473       1.28120778       1.45390243      -1.04431141      -0.54045899
O        5.13403748       3.21332938       1.21551157      -0.31585553       2.09711298      -1.99476223
O        8.84043524       9.17084665       2.21677902      -1.16563181      -0.48954075      -0.60306237
O       10.98441875       9.60774307       0.24289685      -0.52493346      -0.27696013      -0.79019006
O        3.79113181       4.56630268       2.94612623      -0.85242773       0.73807737      -2.07815872
O        0.68785512       7.52252042      10.04475455       1.49883941      -0.13154643      -0.61072254
O        6.75261135       4.37012029       5.74485451      -1.27429539       0.65357494      -0.23250102
O       10.21397930       6.91142348       3.65614515      -0.48124441      -1.10044732      -0.75123943
O        8.01644972      10.69723241       4.20235027       1.58550577       0.79146639       0.91220862
O        2.93582535       9.26636066      10.26087626      -0.93829548      -0.10753290      -0.66381856
O        4.06389621       3.06398031       7.00261993      -1.63631995       0.38545088       1.60188762
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2736.42644536 stress="0.07671934544184307 0.007655861027278823 -0.00223581098581463 0.007655861027278823 0.05900244198595162 0.0026453303867857813 -0.00223581098581463 0.0026453303867857813 0.05451770244056229" free_energy=-2736.42644536 pbc="T T T" config_type=quench 
Hf       0.20523769       1.28709758       8.24258030      -2.08847524      -1.32309684       1.10363063
Hf       3.96277609       8.53839764       3.13889732      -2.35905200       0.20451580       0.54470350
Hf       7.24948156      10.92708163       2.63025483       0.70644090       1.10974731       3.13312511
Hf       7.02181238       7.70936793       1.02023032       0.89875656       2.72964322      -0.82191717
Hf       3.40601661       4.32187401       1.00303575       0.50325336      -0.14584972      -2.00018193
Hf       2.84304710       4.03198068       8.77388231       0.09987366      -0.47037565       0.55461723
Hf       1.37346110       1.99761022      10.98714284       1.40359094       2.08966441       1.15550248
Hf       3.18673696       7.16770495       6.66357973      -1.10954248       0.51253675       1.27811926
Hf       9.20667987      10.03418931       0.22991864       1.20409369      -2.64254890       0.71408335
Hf       1.08820677       2.75754919       3.21033728      -2.05127829      -1.08579112      -0.11543091
Hf       4.62197814       9.90310812      11.08121055      -0.17731953       3.19700382      -1.51089102
Hf       2.39308829       2.09932948       5.94634668       2.58063672       0.66369820      -0.50095276
Hf       9.93807218       5.37290957       1.92475230       4.09391761       3.05896820      -1.36490183
Hf       7.77416500       7.71190631       7.08616571       2.34604406       1.14448258       0.43684841
Hf       4.31535752       1.12610352       2.98892967      -0.49342500       1.68414025       0.50654204
Hf       6.91583711       4.38622834       1.41328298       1.40550552      -1.20938694      -1.85156522
Hf       8.29491421       3.43019951       4.26867750       0.62283223       0.75780454       1.78536279
Hf       5.19081335       6.41619416       9.74665820      -2.10402534      -0.41312399       0.54356393
Hf       1.37057462      10.16847732       5.93195550      -1.48869547       1.09369281      -1.26739503
Hf       2.25991646       5.72070405       3.90496335      -2.30430377      -1.28713412       0.60501428
Hf       1.84944552       7.64628196       0.65234901      -1.25906624      -1.36232777      -0.41396955
Hf      10.46530922       5.96368598       9.69723309       1.08934190       1.65126516       1.44554139
Hf      10.58636688       5.88524637       6.55529845      -2.43365888       0.52287303      -1.52642691
Hf       7.53146342       0.46258636       8.40979873      -1.10252609      -1.99375871      -0.01001156
Hf       9.24009257       8.46910597       3.94100338       2.04701793      -0.15335902       2.29813472
Hf       9.27098366       2.22279934       0.34603252      -1.24257614       1.42103212      -0.33875799
Hf       9.48630064       0.78015275       5.39678912       0.33364137      -2.26803839      -0.55032124
Hf       1.20673784       9.19355482       9.10663728       2.01611350       1.75659391       3.01821296
Hf       6.08774275       6.01118096       4.52562697      -1.77937421       0.90486808       1.14700993
Hf       4.64031455      10.39214462       5.84294288      -0.13684788       0.62483517       0.79064867
Hf       5.34699913       2.19272430      10.45637443       0.53878936      -1.34436582      -0.61527450
Hf       5.77132942       2.44694569       6.51898928       0.35184129       0.99807360      -0.27368921
O        1.54384446       2.70311920       7.73734201       0.26996187       1.13001611       2.64351182
O        2.08015934       1.09900760       3.89132747       0.90042132       0.64902610       1.54321289
O        4.43579229       4.25429432      10.13671785       1.21383554       1.81412739      -2.35886480
O        0.34016371      10.38847540       7.86327493      -0.46063341       0.48117614      -2.11711991
O        4.51776216       8.59790182       6.66121486       1.25413737       0.46096590      -0.38523825
O        8.05762371       6.15342686       1.76990606       1.06852045      -0.69769166       0.72932558
O        8.78270446       0.23773647       9.99395246      -0.25523732       1.32691658      -0.17782055
O        2.74342536       9.60300887       4.60727095       1.23080464      -1.86065215      -0.34925383
O        5.65790909       7.46713453       2.89122874      -0.50639493      -0.08045520      -0.39729238
O        6.62941729       4.56375331       3.42816885       1.49560421      -0.67046857      -2.07395097
O        6.46910677       9.77667514       1.33616226      -2.64191106      -1.44288142      -1.01432263
O        0.09320966       6.57397242       0.70360573      -0.40339471      -0.96354421       0.16538990
O        6.17150525       5.91959009       0.32383940       0.10977085      -0.17324625      -0.77535829
O        4.32405694       0.69913922       1.07748425       1.50491977      -1.29497204      -0.43797209
O        8.93979728       3.45975416       2.14709525      -2.31808258       1.99088075       0.93103961
O        4.58250292       1.90336057       4.99837959      -0.82762805      -1.14656803      -0.48691207
O        6.33394727       6.61532845       8.25978487      -0.00088324       0.64511420      -0.38657853
O        5.89490513       0.06869121       9.90493806      -0.87972939       0.89673898       0.69779064
O        3.93528330       6.76283104       4.79905426       1.11195761      -0.81871352      -0.09926778
O        0.63512178       1.25941675       6.27712342      -1.92139789      -2.94354383      -1.91454015
O        1.97533024       7.26382153       2.82030128       2.16295661       1.79754347      -1.47596768
O       10.46342351       2.25385138       9.85389460       1.49806490       0.17248052       0.00232829
O        2.52400398       2.33455856       1.85412329       0.23984542       1.86405332      -2.12813238
O        7.37571793       2.90756149      11.00680725       0.48938684       0.26285213       1.42563843
O       11.04432191       2.65682338       1.29164562       1.34160119      -1.76755069      -0.34886854
O        5.00095728      10.45294080       3.76368801      -0.43118256      -1.42808446      -0.63005955
O        7.80651694       2.13200742       5.58017457       0.31691333      -1.07212263      -0.92051564
O        5.49006898       8.27312429      10.59397578       0.40826116      -2.70479666      -0.10477515
O        9.26660457       4.68680953       5.41423383       0.98592150       0.61647560      -0.17697422
O        6.37713747       1.50751363       3.05103242      -0.93846142       0.01378281      -0.87638050
O        9.15111282       6.37804261       8.24283311       0.68067312       1.37489984      -1.14041646
O        3.04848405       0.22204106       6.55916449      -0.35491136      -1.09366447       0.03193378
O        1.15349579       0.42084124       9.92385428       0.16667246       0.52105618      -0.78156848
O        0.24809155       5.08381886       8.24871302       0.88112869      -0.26139471      -1.30862979
O        7.25869914       7.53169557       5.02559336      -0.47789733      -1.23087285       0.22524735
O        6.04686001       0.22844780       6.84696018      -0.56562563       0.72643169      -0.34195877
O       10.58323149      10.09628107       4.84317148       1.02418302      -0.28873076       0.37708369
O        3.19867085       9.09818933       1.33853557       1.69777324      -0.15014920       2.33251415
O        0.75885900       4.81247465       2.89313665      -1.00214880      -0.87817507      -0.81663802
O       10.35733894       2.23693349       4.31588613      -1.75696529       0.12407310      -0.81582965
O        3.18862166       6.09194623       8.42083714       1.83154059      -0.81801880      -1.20001542
O        9.53287781       7.66590805       5.92660174       1.07002305      -1.96314358       0.75203816
O        8.15798386       9.57438469       7.25264450      -2.02157904      -1.30605547       1.65758203
O        1.26656369       6.40723761       5.70793933       1.00527798      -0.60134875       0.65177780
O        8.18088175       8.58131282      10.66441307      -0.66399945      -1.70054599       0.21149418
O        9.17049011       0.85885849       7.33598480       1.96299126       1.35227638       0.72540373
O        2.03007135       8.64991440       7.10458910      -1.66371788       0.26660654       1.00900470
O        3.34717354       6.37094710       0.38622805      -0.61123421      -0.51990016       0.27422690
O        6.61595557       2.26649125       8.51598593      -1.08292146      -0.35967533      -0.38842242
O        9.60698254       4.77869052      10.86979837      -0.83629167      -1.29216002       2.11665468
O        1.95288132       3.65606417       4.78123056       0.19400213       0.38889333       0.52676778
O        1.93437685       4.07725796      10.61166352      -1.36219037      -0.98738406      -0.14117026
O        3.39836806       2.12796111      10.16481777      -0.76254187      -0.42760376      -0.50339056
O        8.64995938       0.65165369       1.55293675       1.36135990      -0.40980183      -1.16227695
O        5.26897339       3.38646305       1.07955667      -1.92797679      -0.25958672       1.14575830
O        8.67382605       8.85518774       2.03503202      -0.59401579       0.80581061       1.44503479
O       11.04234346       9.39436566      11.06680915       0.49259520       0.17605956      -0.94289792
O        3.59232331       4.72297841       2.87656387       0.61659047       0.63199020      -0.04066081
O        1.18833512       7.38026263       9.73131456      -1.37946852      -0.93134762      -0.25996972
O        6.36247161       4.22584618       5.80735502      -0.70668703       1.86268064      -0.39629321
O       10.34793587       6.98465794       3.23069945      -2.43245464       0.15285331       0.46182833
O        8.11912777      10.52526780       4.44485659       0.24480927       0.25036991      -1.63482603
O        3.00290932       9.38347409       9.93044829      -0.15841410       0.06932373       0.09719076
O        3.86672582       2.98496245       7.15935253       1.00194880       1.29309345       1.43237829
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2741.70067248 stress="0.09217825835971655 0.010263808481856984 -0.006174064620329279 0.010263808481856984 0.06708860922981708 0.010952196769191553 -0.006174064620329279 0.010952196769191553 0.08697230929535232" free_energy=-2741.70067248 pbc="T T T" config_type=quench 
Hf      11.10029127       1.27902684       8.01168088       0.69121457       2.01591955       2.50159089
Hf       4.06039083       8.31692806       3.35735580       0.55753033      -0.65590841       3.86660731
Hf       7.15778594      10.89001693       2.96247842      -1.40422292       0.78700172      -1.06198545
Hf       6.78725197       7.70251368       1.11447197       0.24977089      -0.33500545      -1.52773116
Hf       3.42236447       4.52138895       0.66998621       0.37352560      -1.85311060      -0.40101085
Hf       2.79445605       4.04846183       8.42000719      -0.30438105      -0.29606238       1.62529098
Hf       1.38833833       2.14836127      10.81241338      -0.22733625       1.19322393      -1.05736627
Hf       2.97856359       7.43339939       6.58162774       0.83546344      -0.76526726       0.12348950
Hf       9.03990841       9.84409144       0.49764828       2.21770790       0.20817934      -2.06715052
Hf       0.81679170       2.48122576       3.09313987       0.18820242       0.08329897      -1.33982920
Hf       4.67874256      10.19388592       0.06255071      -0.50882816       0.26841230       0.82766274
Hf       2.51793346       2.16062505       5.81944630       1.99145650      -1.81930150       0.26620172
Hf      10.13443284       5.68314152       1.89212067       0.13303349      -0.85649553       0.52503186
Hf       8.30449723       7.68454514       8.34177596       1.15816018       1.94058797       1.16294187
Hf       4.28180499       2.06357423       2.61209558      -0.13928585       1.34513689       0.53236088
Hf       7.17525898       4.51428521       0.91157517      -0.53479721      -1.66484472       2.76607310
Hf       8.37687631       3.43377187       4.10309575       0.64305220      -0.37936460       1.91223335
Hf       5.01479243       6.55538964       9.46563912       1.05402494      -0.56614347      -0.05601449
Hf       1.20232965       9.99894679       6.03914026       0.57247820       1.38804748       0.14035640
Hf       2.07374505       5.39173615       3.87276024       0.79958578       0.17755084      -0.22316474
Hf       2.03184697       7.91529161       0.94725966       0.79757775      -1.32266011      -2.62079226
Hf       0.08989266       5.79623808       9.89985321       1.41040009      -1.09691127       0.14887657
Hf      10.65487093       5.87156795       6.65566294       0.02104546      -2.43701748      -1.05337293
Hf       7.33532824       0.37626861       8.39321017       1.90438015      -1.50579258      -0.48598668
Hf       8.81782936       8.14977006       4.45853189       1.65396147      -2.02015320      -0.35236717
Hf       9.13417383       2.12633265       0.36619043       2.63597874      -1.49611455      -1.60594159
Hf       9.49636427       0.46993457       5.32255210      -1.24067198       1.11871812      -1.15098734
Hf       1.12332201       9.59300245       9.44455518       0.81933844      -0.45971400       1.38805293
Hf       5.78742792       5.57154580       3.98465620       0.24007193       1.10504379       1.72933369
Hf       4.67480333      10.17371224       6.09752959       1.67982650       0.52785132      -0.47185205
Hf       5.45100063       2.15486920      10.17595937      -3.11467979       2.54812328       1.12493809
Hf       5.98454777       2.57904077       6.31304083      -3.17734827      -3.39275181       0.11176874
O        1.54020790       2.66458011       7.68815904       0.06753810      -1.37282586      -0.73215872
O        2.27035351       1.30210556       3.77489836      -0.49341236       0.60651880      -0.45491039
O        4.62016919       4.42791815       9.83593773      -0.81956692       2.01018792      -0.11750885
O        0.20272120      10.43639479       7.90532084      -1.12676765      -0.58974959      -1.98656929
O        4.55901190       8.61204497       7.22061634      -0.90440568      -0.15755536      -0.71620565
O        8.22691477       6.29596166       1.45228513      -0.05274719      -0.77098069       0.97098602
O        8.57943789       0.55536717      10.18078620      -0.29767223      -1.53236296       0.16360633
O        2.76692149       8.94183671       5.01849674       0.06067228       0.30925854       0.66391360
O        5.42450317       7.02242707       2.53893021       0.91521091       0.03662985      -0.39312354
O        6.69265710       4.21471035       2.91824457       0.81268830       0.72856469      -0.08413747
O        6.17467719       9.78627470       1.44688194       0.51486154      -0.35372042      -0.55199479
O        0.37514166       6.50440328       0.90065160       1.63748414       2.65071397      -0.45089931
O        6.34913774       5.95576819      11.10202013      -1.35897157       0.95157093      -1.23307466
O        4.31545027       0.97171191       0.84948786       0.97654945      -2.85127673      -1.68945068
O        8.96835705       3.54991140       2.12688591      -0.38208108       1.09295923      -1.00122381
O        4.54669669       2.06950114       4.76100945       0.09644468       0.27369718       1.08192641
O        6.67561081       6.87519051       8.16711558      -2.71773027      -1.60224354       1.52021813
O        5.79157931       0.27072242       9.70431605      -1.20065668      -1.82482256       1.44815867
O        4.10308131       6.50757122       4.88403146      -0.60625628      -0.27816312      -0.27455292
O        0.73408341       1.07227511       6.01329658      -2.26786296      -1.87616392      -0.20559631
O        2.31512707       7.27374299       2.77324237      -0.41838004      -1.63032260       0.91348364
O       10.48228053       2.35918342       9.70981887       0.67530715      -0.64897265       0.44054979
O        2.58530167       2.59368797       1.47195910      -2.17296775       1.08097958      -1.00523931
O        7.24043792       2.75591718      11.04583262       0.81532469       0.95615683      -0.06608510
O       11.04894669       2.00331631       1.14773927       1.22590907      -0.18219830       1.16982120
O        5.42475608       9.61806328       4.22253995      -1.20998203       0.41325443       0.08603514
O        7.68893145       1.69185610       4.93195296       1.25170561       0.57235015      -0.35282111
O        5.36927856       8.17966738      10.56039936       0.81882451       0.90052101       0.78343217
O        9.66085638       4.53440703       5.37317981       0.27661561       0.47232685       0.29741476
O        6.13700492       1.47048737       2.63826493       1.30450741      -2.34710080       0.64108499
O        9.70477389       6.11109315       8.62982701      -0.09887151       1.02516740      -1.92642080
O        3.05336198       0.05367746       6.52893362      -0.98506507       0.21562347      -0.65485260
O        1.24937711       0.54998264       9.61424733       0.40226931       0.54058216       0.80297741
O        0.85187894       4.89257293       8.14973119      -1.03735496       2.53546469      -0.68978628
O        7.36019502       6.65568982       4.47536847       0.20149176       1.29237323      -0.30984265
O        6.12470082       0.42373404       6.71359653      -1.05190452      -0.27641928       0.10683417
O       10.55155888       9.87760710       4.95663547       0.48738880       0.41231485       0.82201360
O        3.51446383       9.23904070       1.89459962      -0.97123308       1.72183317      -3.71506504
O        0.76711823       4.55496214       2.47271539       0.39156663      -0.22075741       2.15461240
O       10.12092725       1.99156469       3.91145239       0.09396687      -0.68589889       1.28303315
O        3.30208920       6.18111558       8.12142422       1.61808923      -0.20791499       0.70961850
O        9.66784338       7.56762386       6.36338641      -1.60305255       0.13941686       0.22451146
O        7.69207251       9.58141800       7.90641859       0.62462713      -0.17281273       0.86810056
O        1.39243230       6.23965719       5.67674600      -0.14618049       0.16302734      -0.08857701
O        8.52092572       8.04227407      10.45031024      -1.06959807       2.13733673       0.22642745
O        9.14926466       0.95493509       7.25064583       0.62451770       0.02948379      -0.60047520
O        1.60712582       8.62588145       7.47584206       0.77065294      -0.47028538      -0.86527117
O        3.44768121       6.50617635       0.39522593      -1.24779907       0.09617780      -0.22430363
O        6.45888097       2.38492202       8.44699182      -0.18496382      -0.05363477      -1.07773817
O       10.10574667       4.70770597      11.05425947      -2.24895570      -0.36902702       1.81956999
O        1.78232323       3.62612865       4.76470232      -1.11907126       0.38438247      -0.60933625
O        1.66199988       4.29366135      10.43837768       1.51124415      -0.50301977       0.73167699
O        3.29015231       2.37517840       9.75340804       0.77046108       0.19159910       0.59321826
O        8.73238954       0.42350745       1.61569572      -1.02695042       0.02285796       0.91096119
O        5.10915182       3.45548304       1.13535520      -0.12494918       0.62129771      -1.83058463
O        8.44361940       8.91794693       2.23705445      -0.80480395      -0.11917428      -0.23644737
O       10.97477954       9.81083236       0.08929842      -0.76360254      -0.51885724      -0.13614291
O        3.73709903       4.34064727       2.98092058      -0.79115716       2.09773423       0.18861612
O        0.97575744       7.67228891       9.92532900       0.09719294      -0.22169905       0.57804142
O        6.83955278       4.01553030       5.56766532       0.21852532       2.65457539      -1.95661089
O       10.25536333       7.05001860       3.63247930      -1.52644772      -0.23846298      -1.01065218
O        7.93781851      10.16879755       4.65307116       2.30118337       0.11258541      -0.12480227
O        2.98628156       9.32843131      10.48882478      -1.54384186       0.69281769       0.06260874
O        3.93642347       3.26202707       6.95188437       0.83620748       0.14960495      -0.16824925
96
Lattice="11.10739 0.0 0.0 0.0 11.10739 0.0 0.0 0.0 11.10739" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2744.2613899 stress="0.07335722566673969 0.0031265468082406316 -0.004068468891241982 0.0031265468082406316 0.05795670432616515 0.008468274660770783 -0.004068468891241982 0.008468274660770783 0.06781553112774019" free_energy=-2744.2613899 pbc="T T T" config_type=quench 
Hf      11.01288766       1.32924158       8.10847845       0.26433382      -0.82044229      -2.12603740
Hf       3.77891979       8.22737173       3.44992501       0.51451688      -0.96697589      -0.68788428
Hf       7.02487414      10.56939812       2.94338260      -0.78514754      -0.31784646      -2.00918575
Hf       6.72843112       7.66618940       0.98984383      -0.33541697       0.18710952       0.94112381
Hf       3.77826934       4.65088268       0.94048304       1.06809113      -0.80910087       0.80104241
Hf       2.85391235       3.96366857       8.34772252      -0.40691540      -0.45106057       0.03690778
Hf       2.14212259       1.79612783      10.87724932       0.41902302       1.33141104       0.25091937
Hf       2.89345943       7.48774685       6.65280123       0.59161140       1.25345183      -1.16295649
Hf       8.98932058      10.10729005       0.31064071      -0.31728885      -0.46620249       0.65918923
Hf       0.60143762       2.64694735       3.14771714      -0.96630773       1.03033192      -2.26496065
Hf       4.53484921      10.17609077       0.25932024       0.20183926      -0.03616738      -0.73601953
Hf       2.49919718       1.93972184       5.75672065       0.44937840       1.44303852       0.51432033
Hf      10.01790610       5.68832779       1.98173021       2.14373102       1.51464177      -0.23792049
Hf       8.21835719       7.68412406       8.67382383       0.66613365      -2.09041581       0.75018130
Hf       4.03249906       1.94298219       2.64043920      -0.59337907       0.41061466       0.17696739
Hf       7.02354980       4.42159382       1.16137970       1.35548586      -0.19733204       0.40196749
Hf       8.37774924       3.54307447       4.32011693       1.63682834       0.33786236       0.05632172
Hf       4.73986153       6.59805068       9.56328752       1.74384760      -0.69972868      -0.05384830
Hf       1.02333739      10.03608812       6.00004025      -0.90591377       0.28879337       0.46364557
Hf       2.31016718       5.37841661       4.04024280      -0.41457926      -0.43302218      -0.46161217
Hf       2.09637691       7.82804329       0.72852371      -1.30646444      -2.44979424      -0.47185460
Hf       0.17656318       5.51749324       9.79942741       0.90833084       0.68069194       0.75830457
Hf      10.76708445       5.94765113       6.57592032      -2.52755917       0.43129295       0.97704436
Hf       7.35190758       0.23110769       8.42654456       0.93784857       1.24163011      -0.53376675
Hf       8.92513430       8.29259910       4.49110054       0.65704927      -0.89142984       0.07400778
Hf       9.57014866       2.64109698      10.95133128       0.79060053      -0.07207404      -0.65998561
Hf       9.40182483       0.47112461       4.97531921       1.09807903       0.01212267       4.23373499
Hf       0.94415703       9.37786786       9.51900124       0.40104475       2.62239031      -2.36592928
Hf       6.05950566       5.77040118       4.28102092      -1.78872192       2.71572960       0.84224795
Hf       4.62978919      10.26297245       5.88038211      -0.62133469       0.22399659       2.68013832
Hf       5.72625919       2.60919067       9.93196145      -0.75313696      -0.96834416      -0.39266286
Hf       6.03805340       2.36291651       6.18268206      -2.27588066      -0.35075627       0.38652877
O        1.64566901       2.49460728       7.56296376      -0.28325092      -0.61616577       0.52604156
O        2.14195908       1.48090177       3.58117582       0.74914635       0.51352622      -0.05903529
O        4.53799172       4.49702644       9.68714402      -0.26058771       0.31385268      -0.21295356
O       11.02277579      10.28949101       7.97155521       1.00078812       0.79849213      -0.55923654
O        4.52139428       8.66276009       7.01594791      -0.39390838       0.53329827      -1.14504127
O        8.09046193       6.11048280       1.25522415       0.15742682       0.74292995       0.64251704
O        8.63108915       0.52158793      10.30936279       0.28936709      -0.30820242      -1.84393344
O        2.39124879       8.92136579       4.80925417       0.93506026      -0.85090795       0.30568356
O        5.53237603       7.17611236       2.65817304      -0.03467296      -0.45700709       0.99112471
O        6.71404860       4.31855245       3.14849033       1.02748183      -0.01408941      -0.49767842
O        6.22145696       9.66165601       1.20459056       0.08994513       0.87803526       0.71761144
O        0.37058729       6.73289840       0.96948032      -0.75137193      -0.71495922      -0.51871468
O        5.66783920       5.75757092       0.44576688       0.39951248       0.69252294      -0.14744702
O        3.55723239       0.68446392       0.94114226      -1.57411107       1.18579906      -0.24904898
O        9.15064142       3.85829776       2.30124006      -1.43513579       0.17256458       0.87733250
O        4.47740168       1.73463210       4.86479979       0.02077389       0.15548481      -0.60258435
O        6.63930764       6.49708773       8.94281405      -0.02180434       1.41745033      -0.40548452
O        5.88394047       0.51985195       9.83930016       0.11294512      -0.17243293       0.40320654
O        4.03199501       6.40245166       4.78673750       0.01049861       0.86448051       0.69020179
O        0.44524906       1.07169786       5.85081280       0.12941966      -1.93203398       0.49090920
O        2.51892513       6.77658754       2.56736457       0.02871188       1.28016944      -0.00936514
O        9.85870821       2.64875541       8.97532727       0.83488215      -0.00373511       2.16347153
O        2.64541042       3.09907699       1.33562199      -0.15051353      -1.13683330      -0.19216838
O        7.62716458       3.09045766      10.87321023      -0.59427402       0.22118580       0.20503384
O        0.10351077       2.07324844       1.18332602       0.04987739       0.31680681      -0.10117817
O        5.03908718       9.59334967       4.18998964       1.33465475      -0.13785364      -2.06658482
O        7.69984268       1.67127110       4.83706386      -1.27733504       1.34356533       0.27287369
O        5.25034152       8.43273404      10.51250152      -0.35669024      -2.54113329      -0.46846552
O        9.51256862       4.72319967       5.54673744       0.26123593      -0.44106206      -0.69901187
O        5.50302609       0.78070479       2.53310571       1.66168779      -0.79709647       0.58031214
O        9.81696908       6.17557933       8.72152063      -0.34397715       0.73900200      -0.71123287
O        2.81798194      11.06047438       6.14361015      -0.18692245       0.38509903       0.39198931
O        0.95662785       0.70328428       9.71560804       0.41908678       0.33280020       0.46697768
O        1.03892084       5.14585297       7.89899230      -0.41058082       0.01072141       1.29910392
O        7.34332667       7.13916540       4.85512681      -0.72456557      -1.52363983      -0.16361947
O        6.02735343       0.26838620       6.69738907       0.86074748       0.40450332       1.06069054
O       10.58171300       9.83926206       4.61734191      -0.50071273       0.75867291       1.06033426
O        3.46902839       9.07632010       1.64173233       0.18758426      -0.45416422       1.75850395
O        0.67343883       4.66112458       2.82322163      -0.02265065      -0.48307236       0.66128205
O        9.98022672       2.14757776       4.06736349       0.89295557       0.43829699      -0.63489071
O        3.61837347       6.18050734       7.82524267       0.49272994      -1.40982351       2.68058754
O        9.82638604       7.78968914       6.66404680      -0.81083511      -1.49242383      -1.26920738
O        7.86320862       9.50495994       8.17853554      -0.74624365      -0.02879370       0.30530863
O        1.31193793       6.52392552       5.74587862       1.13019169      -0.54608767      -2.19246173
O        8.23436639       8.21025658      10.67894709       0.28133106       1.22248955      -0.89568941
O        9.20631777       0.75900817       7.12152720      -1.34181909       0.05262781      -1.29454180
O        1.74211404       8.82174972       7.48675918       0.35357847      -0.76042386       0.00094461
O        3.13941870       6.28012753       0.07551226       0.16433224       1.60015678      -1.59237748
O        6.64524821       2.44364402       8.13899945      -0.21227380      -0.53865386      -0.09159884
O        9.88991687       4.62811741      11.03116620       1.54744034      -0.40795352      -0.02685990
O        1.80030754       3.76115330       5.03625568      -0.08323139      -1.11815020      -0.88228278
O        1.61185023       3.76951939      10.07752435       0.18258598       0.29782710      -0.18517435
O        3.78503552       2.18824713       9.75208682      -1.73515273      -0.22800111      -0.14821137
O        8.41351148       0.28216758       1.74698163       0.00616173      -0.95985038       1.75697567
O        5.37913504       3.21646889       0.93573352      -1.53563858      -0.07887862      -0.03184711
O        7.98530971       8.68802541       2.51216373       0.19453051       0.41664038       0.01399021
O       10.86490057       9.71813786      11.06037297      -0.72610608      -0.26851246       0.47945640
O        3.88414565       4.39600662       2.98001610       0.07035968       0.09989878       0.27470855
O        1.13471119       7.48926523       9.82163896      -0.43307146      -1.47248629       0.42054325
O        6.71434972       4.11822723       5.57936373      -0.05364690       0.51415911      -0.70207239
O       10.03973790       7.05943145       3.49005068      -0.41628244      -1.24929787      -0.65921553
O        7.95633164      10.12278174       4.72020845       0.21143967       0.92118972      -0.72988060
O        2.72948248       9.47586880      10.51321717      -0.88567253      -0.09248962      -0.57697234
O        4.02126105       3.10063214       6.90387578       0.36484143      -0.09244958       0.22838292
96
Lattice="11.35765609 0.0 0.0 0.0 11.35765609 0.0 0.0 0.0 11.35765609" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.98246236 stress="0.07381217568319669 0.0008934945881841693 -0.004601314352171078 0.0008934945881841693 0.0808030795102712 -0.01448224592018713 -0.004601314352171078 -0.01448224592018713 0.08423226423227559" free_energy=-2695.9824627 pbc="T T T" config_type=quench 
Hf       9.79418001       3.75320004       7.65638996      -1.37535169       1.42454436      -0.95738399
Hf       4.82320005       5.46998006       1.56917002       3.27457811      -0.15618048       1.91481336
Hf       7.73677002       9.38738000       5.59783001       1.60162487       0.54917271      -2.50850897
Hf       4.94796004      10.38460003       9.35674999       2.36746537       3.85070236      -0.36427710
Hf       6.73069999       2.82467996       3.75715000      -3.71922526       0.49865276      -5.12830762
Hf      10.32420002       0.07131745       6.22510995      -1.50995036       4.56283174      -2.98034601
Hf       6.42025004       3.99298003       9.72021997       0.58596502      -2.31295774       0.65309516
Hf       7.31873002       7.09784996       9.78853003       1.98813085      -0.59867516      -1.25033879
Hf       0.34024096       5.00939996       4.71619003      -1.41381202       0.21547257      -1.18600057
Hf       3.34922002       1.97970999       2.79661996       0.61477985       0.90904889       2.41633827
Hf       1.82396995       4.27480005       1.00034998      -1.81294042      -1.46426859       0.79689161
Hf       1.16666002       5.20899997       8.62622998      -0.17980223       3.51153705      -0.14112497
Hf       6.62713997       6.06825004       6.29773001      -2.44933224       3.10098454       1.37537400
Hf       0.72313095       0.80290201       0.63192704      -1.71262832      -0.27443345      -1.32387385
Hf       9.08138998       0.68265396       9.94292998      -1.69173465       3.18907520       0.52142161
Hf       3.25790004       0.75221597       5.81933997      -2.83619616      -2.01361375       1.48387443
Hf       1.61545996      10.61100003       8.39920997       0.60546432       1.78291557       0.89979397
Hf       3.33087002       9.96097003       2.50583001      -1.40748962       0.76369095      -6.21740494
Hf       6.05427002       0.93304905       0.53099700       0.86117569       0.16795305      -0.16063217
Hf       3.35177004       5.12932000       4.73309999       2.26815439      -1.95621437       1.63509354
Hf       2.01556997       8.28338005       5.35914001      -3.18523866      -3.39133452      -5.89054369
Hf       6.95099002       9.27110997       1.91284996       0.34198630       1.27759323       0.84206283
Hf       2.76779003       1.96418998       9.68620004       1.87406906       1.40698646      -0.02664434
Hf      10.35500005       8.26984002       8.21419000      -2.07353675      -4.07345636       1.41445965
Hf       4.23005997       7.67354002       8.13866000       0.25840971      -5.61602061       1.74811786
Hf      10.64440006       8.99979998       3.26164000      -1.84186195      -1.52240784       1.52783844
Hf      10.17310003       2.93589004       2.80087000      -0.77212222      -1.48605062       0.96796013
Hf      10.30050000       5.44687995      11.05090000      -1.88167631      -1.92053326       0.38002874
Hf       1.75533995       7.59977000      11.29854699      -2.74998743      -2.08081292      -3.12966773
Hf       9.75513000       9.09305997       0.43344405      -0.86012968      -1.37616208      -4.29342068
Hf       8.33808999       5.72456998       2.90075002      -0.29320712       3.44406498      -2.33207374
Hf       6.88976998       2.19695003       6.61322003       0.49426200      -1.75318712       5.22808021
O        2.32627001       9.17466995       0.66335197       0.69363193       0.24326438       2.03887832
O        3.17868004       8.44447000       6.69899997       0.64278885       1.33543560       1.84893136
O        1.11548004       5.29289001      10.76510003      -1.34408194       1.82894651      -0.28369132
O        7.82875000       2.42671996       5.16370996       4.90204060      -0.71473572       0.88756165
O        9.71935997       1.69077996       7.89876995       1.40736447      -2.84827347       0.64952459
O        5.66875006       8.38912006       9.53051997      -2.49609981       2.50813530      -1.14567201
O        2.23130002       1.04355995       7.97547002       1.46615666       0.78853902       0.10939762
O        5.97413006       7.03790005       2.68276003      -1.40766940      -0.17002718      -3.57745886
O        9.36424002       8.00294998       9.96961002       0.24545323      -0.29176710       1.85277869
O       11.16150006       3.75556004       6.22679997      -1.53341405       0.65327507       0.86228553
O       10.12150005       1.61176997       4.76176001       0.80545644      -3.36507120       1.46719746
O        8.38540996       5.42627000       9.39627997      -1.20650154       1.18362174       2.08088909
O       10.08819997      10.53019996      10.04690001      -0.28755176      -2.35888278       0.84847263
O        4.75910005      10.70420005       1.19771004       0.94491842      -3.50878541       2.13862692
O        7.88746999       3.18737001       8.19861003      -4.32280862      -0.75224067      -0.43452186
O        1.58556002       2.41866000      11.19430006      -0.05919294       1.92517891       2.18622170
O       10.83919999      10.43649998       1.42672002      -0.54457747      -2.24701792       0.52057491
O        3.05077001       9.66001997       9.25229999       1.92857288      -2.10775998      -0.21802542
O        2.83538001       2.36788003       5.01233001       1.21796909       0.85472618      -2.37880467
O        5.45177998       1.74380000       2.55351002      -0.87211650      -0.67897043      -1.09981592
O        1.76947001       5.15772004       5.89690004       1.22075435       1.24347117       2.72900322
O        0.00668818       9.92376995       7.56230995      -2.18103709      -0.26458693      -1.37328856
O        4.53400005       5.86369003       6.24285004       1.39369993      -0.36831566       0.09687720
O        2.45485003       0.64966395       1.72706994      -0.37300829      -2.07213141       0.10022996
O       10.14519995       1.38988998       0.17236901       0.44570719      -0.29087521      -1.04443460
O        9.10227001       7.90637004       2.67389004      -1.82646448       0.74652148      -2.01958604
O       10.83290001       6.16001002       7.84965002       0.44165854       1.48592600      -0.66053565
O        5.48483996       2.85882005       5.58206002      -0.74199083      -0.55949382       0.66576082
O        5.99773002       6.27563005       8.28143005       0.42785147       0.67092199      -1.06852671
O        6.79165005      11.29999997       9.54047995       0.35512071      -0.77406189       0.64020952
O        3.60907002       3.28374995       1.35965999      -1.04967486       2.00853526      -0.41330388
O        9.86239000       9.38105004       5.00143995      -0.86844056       1.55929275       1.43945440
O        1.86423999       4.89458996       3.25582999      -0.41391984      -0.69583661      -1.40109656
O        0.22419604       6.96290999       4.17352996      -0.11334524       1.60213815       1.68033561
O        6.92444002       4.52749995       2.89276002      -0.89000763       1.39819516      -0.10119030
O        4.68395995       4.30786003       3.51475002      -1.06116582       0.86101759      -2.12964983
O        8.25501998       2.50942005       2.57440004       1.73105752      -0.83089348      -0.17584484
O        3.00003002       6.40365003       8.93986995      -0.39064089       1.59262403      -0.49174267
O       11.17950001       7.33846997       0.81457496       0.42696498       1.35208689      -1.32477577
O       11.01290000       4.00857000       1.10434000       0.24094049       1.49670802       0.19507069
O        8.59752998       5.39476000       1.03592000       2.39472029       0.66968242      -0.61869140
O        9.67457003       4.76815005       3.86636000       2.02303021      -1.95918077      -0.81018111
O        0.71640903       2.36402002       3.10449002       0.25462277       0.29386908      -2.45420060
O        4.62921003       3.12936999       9.87175995       0.45544632       1.32903214      -1.62920313
O        8.12562005       5.04044997       6.42284004       1.23165798      -1.65092969      -0.55387174
O        6.06221004       5.57782997      10.75930001      -0.82966332       0.54124899       2.95165256
O        6.73512005       7.75241996       5.10293003       0.60993410      -1.06894605       1.82595928
O        7.07250001       2.28594999      10.96009997      -0.18205068       1.42156203      -0.63143949
O        8.24468997      11.06620001       6.49126004       1.12769451       0.83600844       0.65465441
O        1.42133002       0.22889698      10.21070001      -0.29934245      -0.82095420      -0.24163288
O        1.02474997       9.36204005       3.48533006       7.61339213       0.85730934       1.60153895
O        7.20494005      10.43620002       3.91891006      -0.06226516      -3.40776516      -0.45143235
O        7.49615001       8.34938995       0.20907605       0.55100047       1.08185269       2.39736743
O        1.87608001       3.60951001       8.94632996       1.69230766      -3.20625972      -0.61995802
O        3.16251004       5.96386001       0.57880898       0.29038254       0.81881710       2.14375699
O        0.50755003       7.98576005       9.42927998       2.73459751       0.31259627       2.38713402
O        3.72220999      11.20869998       3.70533001       0.33439359       2.42327800       4.84110392
O        8.31281001       8.00961999       7.69123002       0.15658299       0.85080088      -0.97486465
O        3.22177996       6.98807004       4.51953005      -1.96539167       5.45609912      -1.35989275
O        7.78671997      11.06210001       1.09124996      -2.08155196      -2.44435490      -0.19145714
O        4.49731005       0.81769195      10.48619995      -0.62812644      -2.22275638      -0.45508306
O       10.49479996       4.20175999       9.40830001       2.04382257       0.36147577       1.22508034
O        1.39570999       0.00743506       5.94310003       0.68456625      -1.56316155      -0.11068520
O        4.34049001      10.99869998       7.18844999       1.52599916      -0.00707572       1.46333455
96
Lattice="11.36882836 0.0 0.0 0.0 11.36882836 0.0 0.0 0.0 11.36882836" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.64040347 stress="0.06147201601957117 0.007868435031654158 -0.011069004590233501 0.007868435031654158 0.09481550579869752 0.0064219516914823275 -0.011069004590233501 0.0064219516914823275 0.08854595073242502" free_energy=-2698.64040347 pbc="T T T" config_type=quench 
Hf       9.94894003       3.64164002       6.02841003      -3.96649351      -1.90145993      -0.17699979
Hf       2.84509000       9.27149997       3.01636003       0.19587625       1.77212706       0.70230592
Hf       4.92294995      10.00479997       5.47728004      -2.72782840       1.94473748      -0.50586991
Hf       5.87214003       7.61503996       9.00161001       1.30755450       2.15696122      -1.85481939
Hf      11.22551541      10.63740001       2.93459997      -2.14223945      -0.76004237       0.42178915
Hf      10.00949996       0.16652503       5.89383004      -0.54134991      -1.38534781       2.85984017
Hf       5.13846997       3.88492999       1.45673004       1.62321551      -3.64127989      -1.28525730
Hf       7.16463995       6.72271995       0.96036995      -0.61732427       1.57005483      -0.07166979
Hf       7.53063005       6.08956000       4.19798000      -1.94347803      -0.24634932       4.27257681
Hf       5.80939000       5.19026999       6.69838998      -1.39297204      -0.96864739       3.40932075
Hf      10.30039997       5.43477995      11.11979440      -1.84884524      -0.77364540      -2.23880377
Hf       0.86954097       6.68455002       8.16657002      -0.54485136      -1.08490687       5.04389580
Hf       9.24626003       6.29973996       7.81920002      -1.68023510      -3.29030520       3.24714286
Hf       3.77337996       1.28406005       9.23998001       4.29679017      -2.15358137       2.64020585
Hf      10.57829995       1.08947005      10.98550000      -0.80359581       2.80651086       0.29261013
Hf       3.72685996       2.47862002       5.85856996       3.34231119      -0.30602664       5.05885987
Hf       0.81850903      10.32510000       8.57829998      -1.38745458       4.20661038      -0.76233771
Hf       4.47948004       0.50407702       2.01089005       1.34453789      -1.66779469      -4.24232700
Hf       5.96007996       9.95005997       0.19146198      -2.96626137       2.41645323       0.19605427
Hf       1.22375001       4.57211996       4.49173996      -0.17745117       1.12237126      -2.10285339
Hf       0.78494097       8.17082003       5.58311997       2.96011187       1.07137451       1.46049647
Hf       7.49790999       9.87674001       3.46512998       3.06791232       3.49257896      -2.53272363
Hf       0.65768297       2.56752005       8.35870004      -0.90077306      -1.09510558      -0.20325512
Hf       7.51174006       0.09703340       8.40200004       0.21984678       1.34794598       1.50463787
Hf       3.26728997       5.04431003       9.37676998       3.53831688      -3.20881316      -3.60171856
Hf       2.84978998       8.94569004      10.67750003      -1.77883939       1.78853710       0.94603283
Hf       1.61713000       2.15662001       2.49190995       0.65703157       0.65109960       0.42458581
Hf       7.70155004       3.72429004       9.85979000       1.34613814      -2.40424072      -3.12097145
Hf       2.16930001       6.13131998       1.03153995       0.19577903       2.01940600       3.89072359
Hf       9.77573002       9.17617996      11.29253795      -1.68256734       1.46557438       0.33620104
Hf       8.61203005       2.95629999       2.21106999      -0.15227431      -1.60036159      -0.57553320
Hf       6.69772001       1.82233997       4.67419999       2.45139992      -1.04762814      -0.81148596
O       10.86569995       6.76115000       6.72970996       1.00800117       1.97711263      -1.73795975
O        4.65664004       6.41156001       8.31733001      -0.60324606      -1.00696315       0.35078975
O        0.46095597       6.43111996       0.33798697       0.28655899      -0.52076359       0.51437154
O        2.55673001       1.93907998       7.72703998      -0.63562772       0.50543728      -1.87510659
O       11.03192132       0.82942004       7.56295004       2.22503707       1.91107090       0.57012421
O        5.53280005       9.38252999       7.00386005       1.26158419      -1.80267484       3.39616807
O        8.76804005       5.53036997       9.65412005       0.80309019      -2.50111399       5.18994354
O        4.52563998       0.81919605       4.91848996      -0.01811783       1.86413179       1.38211492
O        7.41856001       6.56617005       8.31206999      -2.99452152       4.39854695      -2.13390050
O        8.52160000       3.41612999       4.36692000      -0.81387474       1.70498123      -1.69044242
O        0.21574796       0.27521705       4.40908005       0.76043302       2.66963218       0.29546864
O        6.20557003       3.69643004      11.14054035      -0.75737853       1.39774180       3.60658819
O        6.47167996       8.49699001       1.58615995       0.42348602      -0.53849917      -1.13661325
O        7.64448000       7.90345998       3.77595000       1.02725992       1.80069800      -0.14980454
O        8.96044996       1.80474000       6.18282998       0.66690779       0.55758410      -0.38368895
O       10.26729997       2.92435995      10.52659998       1.63445586       2.63957718      -2.01364968
O        2.71696000      10.69690002       9.08208005      -1.53813022      -0.68021431       0.91988836
O        5.65871995       3.48966005       5.44293003      -1.19548720      -0.36276661       1.19638616
O        8.04157999       1.90947999       9.08791999       0.14675668      -2.00585873      -0.21653910
O        6.43201003      11.13260002       1.72761000      -0.42397113      -1.30685865       0.66204622
O        0.49460702       3.40412996       6.33164999       1.25776920       1.42020368       2.90925324
O        1.02751005       8.52996996       9.00248996       1.75535986      -0.99850747       0.46590020
O        2.60403002       3.25280006       4.71453000      -0.53578812       0.15546792      -2.93379107
O        4.46358005       8.82917001       9.95087000       3.43452907      -0.37019343      -0.36130753
O        6.94048997      10.06470005       9.87913997       1.35348892      -0.13246992      -0.25660341
O        0.04577170       1.70509995       1.58638005      -0.75834642      -1.74364458      -0.49202700
O        8.45037997       5.65185999       6.06041999       0.09157159      -0.49058389      -2.51452069
O        9.69994995      10.26150004       4.20692000      -2.51337012      -1.04799946      -0.45289120
O        4.88496999       0.83668904      11.20010005       0.08000705      -1.17752061       0.78784851
O        5.64535998       1.04765004       8.60143998      -1.14333928      -1.89634734      -2.21681953
O        3.64555999       2.14194001       1.53697999      -2.35707090       3.75984521       1.50307739
O        8.96645998      10.38719995       7.37520998      -0.60977152       1.93193930      -1.52902754
O       11.31930006       3.16608000       4.22962002      -0.76063952       1.51352542      -2.93386488
O        3.77006003      10.27049995       0.63052000       1.35125460      -1.15027891       0.46603476
O        4.64812001      10.14339997       3.32569005      -0.41084047      -1.83401353       0.13537202
O        3.05576996       9.14417000       5.40995998       0.40363218       0.22936957      -2.93928085
O        1.76287997       4.14758006       2.32429000      -0.35360114      -0.10249057       0.25187544
O        3.86391005       5.16740000       0.84217495       0.18777113      -0.36064344      -0.80283099
O        0.12993695       9.57660999       0.25176202       2.08195801       0.37330429       1.24435295
O        8.64527000       2.06452000       0.44902495      -0.32405279       0.39411110       4.07876758
O        8.91046998       7.40179997       0.62187696       1.13709070       0.07725602      -1.09012812
O        5.73857005       6.63338995       5.23224996       2.81232642      -2.76123568      -0.25926348
O        5.90967001       2.49964997       2.88667001      -0.18373681       0.78657681      -0.86840018
O        0.99157500       1.36569006      10.12890006      -0.04116812       0.03313427      -1.75265244
O        7.05859004       4.26375004       8.14767003      -2.29643266      -0.30132862      -1.21816564
O        6.75903995       5.34399997       2.55962997      -0.96168032      -0.65644044      -2.55461175
O        0.80273001       9.14742001       3.95731998       0.89076142       1.23202267      -4.06631663
O        9.58920006       4.89085996       1.47223997      -1.90138410      -2.02505240       0.41891537
O        4.29448999       3.06968996       9.42076996      -2.73517845       4.35552334       1.66893586
O       10.03050000      10.95050004       9.73399005       0.45141395      -1.49985308       2.32323998
O        0.64585302       9.95410000       6.68219997      -0.69027951      -2.51652243      -1.23214431
O        9.91919997       4.28466004       7.98118001       0.96727771      -0.05008442      -2.82634090
O        6.14193005       6.76650995      10.69090001       0.69605397      -0.21123425       2.08346538
O        1.23552004       4.55190004       9.13210006       2.10597747       1.21857833      -0.77247602
O        1.44108005       6.56647996       3.53217003      -0.05675006      -1.56554611       1.34352752
O        2.72782997       6.76717002      10.24819999      -0.65712289      -0.63870831       1.11536176
O        2.27111003      11.30150443       2.27230000      -0.65930819      -0.62702996       2.59638412
O        3.00226996       8.16541995       1.36254999      -1.99108005      -3.16248209       0.20296444
O        9.11380000      10.17270006       1.63666995       1.26153873      -1.10885133      -0.91901612
O        7.96277002       1.06515997       3.42343003       1.11362585       0.89329527      -0.93061477
O        3.87416996       4.57758996       7.26756002      -0.00483636      -1.79287468      -1.33601285
O       10.67600002       6.97787000       9.53599997      -0.92224355      -0.63432388      -1.56743558
O        1.97323001       6.97083997       6.67759002       0.22934127       0.56053527      -1.36933946
O        6.99346996      11.09389996       5.40580001      -1.34993136      -1.07603543      -2.76623164
96
Lattice="11.56217515 0.0 0.0 0.0 11.56217515 0.0 0.0 0.0 11.56217515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.44310544 stress="0.08794820460533337 0.023197646194239113 -0.010300863079477036 0.023197646194239113 0.09088713259795933 -0.006639312028338393 -0.010300863079477036 -0.006639312028338393 0.08556180821784215" free_energy=-2693.44310544 pbc="T T T" config_type=quench 
Hf       8.20379997       2.29030006       6.40723000      -0.24397392      -2.73451537       1.77722891
Hf       2.74208997       9.47415997       2.45391998       3.56157595       1.43259849       1.47032224
Hf       4.80558004      10.90910002       5.67831001       0.26688687      -3.30040665      -0.87211167
Hf       5.88736998       7.98146004       8.21948996       1.39968276      -0.74403247       0.06857908
Hf      11.13509996      10.44749995       4.09413997       2.63706367       3.46875128       2.31618922
Hf       8.16029995       0.64731497       3.30933005       3.84851522       0.92019310       1.52277177
Hf       5.97760998       4.17005999      10.94050000      -0.34918672      -1.67555617      -6.15107958
Hf       6.93134999       5.97922001       2.06924005      -0.08092881       4.47033567       0.26678085
Hf       8.18504000       5.97040998       6.07471005       2.31874448       0.43748561      -1.11507941
Hf       5.31812999       4.65697995       6.70985999      -2.87865599       0.53308940       2.73032108
Hf       0.27803401       5.89082002       0.05502208       0.87674166      -0.35201276       0.88335937
Hf      11.31500001       7.50478000       6.02256002       0.80972756       2.71727634       0.97080168
Hf       9.57022997       7.30396999       9.12820004      -0.75436207       1.31447063      -2.39729046
Hf       4.36459995       0.69854905       8.65082003      -2.63282736       1.33127221       2.60982430
Hf       9.02988004       0.33466496      11.30189995       1.73177776      -0.62168542       0.22617658
Hf       3.04450999       2.20598995       5.71662995       0.04573207       1.56082474       1.46428969
Hf       0.56845804      10.60189997       8.37116003       1.35336230      -0.16133306       2.14492892
Hf       5.40309001       0.55622896       0.38439099      -4.54600625      -2.54537253       2.39117394
Hf       8.21602998       8.88990002      11.45441915      -2.29499943      -0.10344558      -0.53366167
Hf      11.00509995       3.94562996       5.31771005       1.35968016      -1.12321392       1.62036368
Hf       3.43189997       7.68131002       5.69565004      -2.25364758      -1.54004216      -1.79425075
Hf       8.08915997       9.02502000       5.28362996       3.19817746      -3.01427174       0.47233495
Hf       0.63231004       2.29139002      10.13169995      -2.69077707      -1.97833360       2.57621516
Hf       8.30796997      10.99149995       8.14767001       0.00435385       4.10875581      -0.43950977
Hf       1.11659001       5.82498996       8.51321002       0.71550380      -1.97884618      -0.98265656
Hf       2.83553003       8.94821998      10.16930003       0.33981731       1.68524447      -0.56656068
Hf       0.92819304       3.33022995       2.14914995       0.88138069       1.03485960      -1.23227671
Hf       9.62459000       3.91938995       8.94633003      -1.20044636      -2.66409182       1.53964815
Hf       3.50822999       6.14289995       0.99391105       0.38414878       3.00138409       5.02820670
Hf      11.45914010       9.41725002       1.14989000       2.71820429       1.96312115      -3.24439668
Hf       9.15682001       3.77426003       2.25038997      -0.81755923      -0.21154499      -2.33205793
Hf       4.91908996       2.72222002       3.25143003       2.75535161       1.47034821      -2.99980292
O        8.78477002       5.33849005       7.91562004       0.56225837       2.14215799       0.85316282
O        6.39150001       6.52350999       6.21108001      -1.85024096      -0.48728207       2.34927516
O        2.05476999       4.91740997       0.41145203      -1.49897810       0.33708368       0.04007790
O        4.69845001       2.44115996       7.37132995      -1.92855146      -0.78216689       0.14511705
O       10.10330001      10.74449997       7.82064995       2.65254744      -0.09647499      -0.24241580
O        4.76915999       8.46553004       6.70705998       1.01234726       2.27104001      -1.33345030
O        9.83855996       7.97418997      10.97289999       0.44428845      -1.27709243      -1.69187787
O        5.02228006      10.93939998       7.61555997       1.66777610      -1.71509819      -0.87032837
O        7.43570999       7.83416001       9.66897997       2.06000959      -0.10970953       0.14626105
O        3.17107002       0.26536394       6.20030996      -0.00576664       1.88910425      -0.68267485
O        8.92590001       2.48881994       4.53866005      -1.71655119      -0.74780622      -1.52105487
O        7.70765004       4.20104003      10.13909997       0.55232287      -0.63452297       1.14145612
O       10.72410002       0.81880896       9.93284002       0.92709870      -0.25241392       1.15150301
O        9.01103000       7.79256000       6.75444004      -0.07745616      -3.83215289      -0.57399111
O        6.45134005       1.31355999       3.13810996      -2.96891830       0.97909103       0.52266649
O       10.51419994       3.24918003      10.77589995       0.53410572      -0.01977131      -4.07848109
O        4.17844997      10.71150002      10.27750002      -0.34667397       0.83476484       0.00834543
O        4.55734002       3.70382002       5.20045005      -0.27476783      -2.48803564      -3.24972425
O        9.76136001      10.25009998       0.78066199      -2.02983666       1.60623434      -1.78479334
O        7.11183000      11.24449999       0.42762797       1.84493023       0.31626814       0.35286446
O        7.22127997       0.43855897       6.56057000       1.33663073       3.01575108      -1.22081836
O        0.97116802       9.91678998      11.03110005      -0.35551066      -1.26598146       0.01461597
O       10.71569998       3.48513998       3.21147000       2.11131595      -0.35273584       3.20689345
O        4.22002998       8.08806006       9.01990003       0.58666175      -0.31641464       2.48591413
O        7.56061004       9.39430997       7.58702996      -2.95191112      -2.34136589      -1.58682399
O        0.94898402       2.00414998       0.60719295       0.83131487       1.10953703      -1.98952141
O        9.98205997       5.74304004       4.94841996       0.12473918      -0.71182691       0.65944073
O        6.77481999      10.25940001       5.14055001      -2.42423280       0.81596320      -2.51097361
O        5.58543002       1.51447995      10.33610001      -0.45332836       1.27551579      -2.92915108
O        8.44729996      10.42769996      10.08430000      -0.05446236       1.28639528      -0.02905238
O        2.10794004       4.58503004       2.95549997      -0.31817039      -1.92971193      -0.47402586
O        8.39356001       1.60370006       8.35378994       0.98604322       2.10668123       0.66793476
O       11.11730000       4.35587004       1.16433000      -0.73352787       2.21370185      -0.20820109
O        4.20536001      10.88130005       1.83790001      -1.09690250      -0.44737081      -0.77085221
O        1.13671999       8.69410002       3.83544995      -0.97735076       0.03249598       0.24870205
O        3.59357005       5.72286000       6.30518999       1.16112408       1.54244179       0.76232566
O        2.07573002       9.28946001       8.32445994      -1.76013926       3.58755926       4.59820312
O        5.42485002       5.52534001       0.64102202       0.32401174       0.51578189       0.04080330
O        1.05803996      10.64519997       2.29918004      -0.90643559      -0.95859696      -0.50763110
O        8.73824001       1.48614996       1.62461002       0.93847683       1.61280887      -0.28657160
O        6.74982003       4.10021000       2.59604998       1.46056783      -0.01045443       0.40324677
O        7.14950003       3.96722001       6.19161000       1.08855383       0.38543835       0.14177445
O        4.67239002       2.51130005       1.04422999       1.72484078       0.18372828       1.75776646
O        2.03312999       0.45801799       8.62243997      -1.05657052       0.83585517       0.74122353
O        1.85389003       8.05000003       6.78289999      -1.99186109      -3.73137789      -4.17843423
O        7.78965997       7.34757003       4.10276998       0.06187232       0.35535990       1.05036223
O        0.28188699       5.66166002       6.63927002      -0.08395544       0.36012931       0.97455570
O        8.68625000       5.57886999       1.30523002      -0.82725592      -1.97892243       2.00963943
O        5.25883996       5.11494997       9.02720004       0.86243028      -1.35892718       0.85065694
O       11.09019999       8.31391998       8.04912998      -0.65344516      -2.83497151       1.10764387
O       10.80779999       0.70199400       4.90447005       1.21458488      -2.60378496      -1.13533748
O       10.23839998       3.18850994       7.02300994      -2.12492033       0.67325969      -0.13969147
O        7.05366994       7.86899002       0.95050399       0.12870601      -1.23905661       1.32713465
O        1.92887004       6.72630002      10.23719994      -1.79583861      -0.05833891      -1.63402223
O        1.23072995       3.18410996       5.74411000       0.90961666      -0.83321162      -1.38723760
O        3.18326997       8.22745005       0.75749602      -0.70616646      -0.79361609      -0.09562761
O        9.50947999      10.62709996       3.20500003      -3.33840449      -0.86982016      -0.53027393
O        4.06572998       6.62082997       2.94489006      -0.25650373      -0.55018945      -3.16064142
O       10.42260000       9.38493999       5.55794997      -0.67666583      -1.59420255      -1.11950013
O        3.70218004       1.54155001       3.92915005      -1.59337043      -0.72746901       1.21155244
O        1.06576003       3.73933995       8.49480998      -0.29269551       2.01714076       3.17167067
O        0.17547902       7.55575000       1.05846002       0.58452896      -2.63114464       0.17197528
O       10.83890005       5.63675995       9.67903998       0.44102564       1.30478009      -0.89402443
O        3.71149996       9.50236995       4.35401004       0.52957869       0.27464348       1.08365846
96
Lattice="11.32179182 0.0 0.0 0.0 11.32179182 0.0 0.0 0.0 11.32179182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.49418337 stress="0.04639763723607569 -0.00012143394646643443 0.007791659276470202 -0.00012143394646643443 0.07710983664729307 -0.012041365420977689 0.007791659276470202 -0.012041365420977689 0.05452026315699439" free_energy=-2702.49418337 pbc="T T T" config_type=quench 
Hf       9.79613995       2.08383002       3.32070000      -0.72558498       0.55449506      -0.74502812
Hf       2.20912998      10.30369996       3.39261998      -1.67043182      -3.55762174      -4.46910776
Hf       5.74176996       0.76297295       5.76337001      -0.47379165      -1.82471396      -2.10070158
Hf       4.82699001       8.44200995       8.06735001      -1.87249018      -4.43458483      -0.97998144
Hf       0.01818189       7.88594003       4.43027001      -2.96959742       2.63918182      -1.60504286
Hf       8.25703995      10.16200003       3.34859995       4.00047595       1.31978920      -3.55675690
Hf       4.30614004       3.26903005      10.50120001       3.14456727       2.00236169      -1.09345948
Hf       7.17207004       5.65003005       2.41143002      -2.63501719      -1.15834501      -0.70136899
Hf       8.34227006       4.92679999       5.31453003       1.43695253      -0.94014321      -2.86549923
Hf       6.47702003       5.32413000       7.93290996      -2.43789192      -2.29119816       1.90064765
Hf       2.35551996       7.25004005      10.74280003       3.74521317      -5.46606557      -2.61663735
Hf       0.50301996       4.55875005       5.03069996       1.26657819       0.35088894      -0.70584431
Hf       7.91484004       7.14630005      10.71479999      -1.52347620       0.86857449      -2.26932679
Hf       3.20983995       1.61960995       7.97947003      -0.57013172       2.88135530       1.27366333
Hf       8.63388002       0.67264497       0.46980704       3.22526900       2.50295165       1.18883041
Hf       4.84518006       4.02629999       4.80651002      -2.60550397      -0.24052298       0.80804534
Hf      10.84999996       0.33468598       8.79603004       2.72814353       1.43835642       1.39647160
Hf       2.59487996      10.54609997      10.73020001      -3.47139947       0.13547838      -1.28656374
Hf       6.18896998      11.07250000      10.12969998       0.79347463       2.17968522      -0.71510825
Hf       0.37997405       0.39766605       5.62074001      -3.38348870      -0.27389392       2.12792145
Hf       1.15188001       8.83278001       7.52397001       3.38695562      -1.98072580      -1.05466882
Hf       5.70646997       8.96415004       4.50449002       1.54097392      -0.25104528      -2.73205709
Hf       1.27981003       3.35608003      10.87680000      -3.61406966       1.35462559      -2.13825068
Hf       8.04936002       1.28535001       7.75359995      -1.07157952       0.41724034      -0.35435015
Hf       2.07820003       5.62246997       7.48093995       3.30878052       0.98067240       0.29960536
Hf       5.44846004       8.52227002       0.83344102       1.74610712      -2.73629915      -2.80704352
Hf       2.33516994       2.46450002       2.40405003      -4.38296975       1.28546088       2.34086376
Hf       9.61832000       4.17874995       8.46074004       0.14824192      -1.67699718       1.47138403
Hf       3.26642004       6.87233998       3.23790000      -1.06804919      -1.85028441      -2.62597617
Hf      10.80770005       8.59505997       0.86128901       1.48166974       2.65976350       3.32291732
Hf      10.33259996       5.38544000       0.38522895       7.46454278      -3.06038968      -3.82070169
Hf       6.30717005       2.13259003       2.31320997       1.94480395      -0.22230267      -0.64360541
O        8.56506005       5.35496004       7.23729997      -0.03883424       1.04053609      -1.26838279
O        8.82542005       5.40038997       1.25810004      -4.46805427       1.13960102       1.93641687
O        1.83048998       5.17122004       3.65525996       0.42527687       3.27302480      -0.06819490
O        3.23775994       4.59110003       5.72623001       0.47553480       0.70661251       0.70630618
O        0.16995504       9.76369996       6.02075997       0.54010290      -0.71882733       0.83328080
O        3.06820004       9.47309006       7.65119004       0.99868598      -0.57313746      -0.41091907
O        9.44703998       8.31179995      10.78440003      -0.34617509      -2.05645258       0.94595881
O        7.94812995       1.05690999       9.75480002      -3.76329155      -2.75806929       1.37979082
O        6.65064004       7.47438995       8.59539996      -0.05272646      -1.16539156       1.21468147
O        4.28452006       2.09134995       6.38964999       0.00108885      -1.01013501       0.63846106
O        8.11544996       1.04251999       2.91436994       0.35658842       1.10300592       0.25524100
O        9.08146000       5.46787997       9.89851001      -1.42062660       3.18158762       1.53564423
O       10.34700004       0.68468604      10.54999999      -1.06223445      -1.20843938       0.31047766
O        7.17505004      10.45779996       4.81687999      -5.17747774      -0.33459986       3.96686329
O        5.70124995       1.75874005       4.01758006      -1.71321283      -0.96254029       0.96311766
O        7.26277004       3.47907998       8.39637996       4.18898384      -1.01638977      -1.12230025
O        4.00444995       8.43790003      10.12449999       1.23211994       1.40568699      -0.58145691
O        6.38896004       4.20354004       6.12479003       0.50175370       2.85159647      -1.07712729
O        7.04807004       8.94137003       2.50660995      -2.48293745      -1.14958878      -0.38076541
O        4.68624995       1.63573999       9.52562997      -0.01210248      -1.38383186      -0.35628285
O        9.64549004       2.17816002       8.07624995       2.95137959       1.17532125       0.15281324
O        3.50287000       6.80718997       1.03520000      -0.81461084      -0.02695246       1.62411089
O        0.77615095       2.80570995       4.14901995      -0.44477272      -1.20789435      -1.01125085
O        7.05489006       9.01274997      10.94770001      -1.80101369       2.19557729      -1.34264296
O        5.80669002      11.15179998       7.83672001       0.98267184      -0.52284395       1.34517240
O        0.58793499       3.94007005       1.42250004      -0.32007099      -0.03664614      -2.02160247
O        0.57966895       4.40757005       7.33334998      -2.36048693      -0.48980555      -1.26371932
O        7.36509006       1.63924997       5.71237995       1.11378173      -0.44428183       4.36825886
O        2.64249002       2.51240003       0.54574603       3.44391105       0.39154859      -0.81662024
O        9.24932005       2.49078005       1.11959003      -0.40324833      -1.49571793       1.31706493
O       10.36709995       5.96897002       4.91477002      -0.37259818      -1.32679631      -0.16894162
O        9.42213000      10.97290005       7.76821004      -1.31462011       0.82523181      -0.28199049
O       10.71479999       3.85235005      10.22399998       0.18340637       0.15703878      -0.04918282
O        4.47411003      10.90419998      10.98841283      -0.70473655      -1.30170864       0.81874366
O       10.74190006       7.55650997       2.45610004      -0.02938831      -1.97315188      -2.17427296
O        3.04709995       3.40098995       8.81223005      -0.91395504      -2.00419754      -0.94310947
O        0.98310504       9.72507997       9.14848999      -1.37112916       3.19765510       2.03470828
O        5.09882997       6.24455998       3.44272004      -0.50389290      -1.61173736       0.83156090
O        1.58765996       0.61204497       2.02402005       2.69271964      -1.28066493       0.91533144
O        9.34914995      10.52509997       1.54029004       0.91511075      -0.85785227      -1.43628009
O        7.10302001       3.89981995       3.31663004      -0.76258538      -0.46566025      -0.49407673
O        9.57454996       3.27469004       4.87238995      -1.14237981       3.30473968       0.16626038
O        6.64186000       0.39298596       1.05214996      -0.42845903       0.49239994      -3.01699676
O        1.50411997       1.17718998      10.07020000       2.03652997      -2.25658246      -0.90181518
O        4.05491004       6.18302004       8.07497999       1.68693456       2.22487224      -0.96556653
O        7.96334995       6.33808002       3.83779997       1.22271039       0.50991831       4.17593573
O        1.11326001       6.92395999       6.06918995       0.50101744      -0.23194319       1.44393279
O        5.10284004       3.05956004       1.03251005       1.17128928      -0.12738484      -0.82201037
O        5.64208000       4.49985997       9.52267000      -2.07752331       0.53990278       1.69121126
O        0.27879595       9.65666997       3.18505995       3.25930591       1.37771442      -0.70217452
O        1.87463002       0.08790839       4.70335005       3.40422338       2.75379548       1.41275998
O       10.15530002       0.74452997       4.59354995      -0.64267958      -0.66152918      -0.82802496
O        6.38411997       6.66457004       0.87477598       0.81176508       2.10474488      -2.40527937
O        1.76269996       7.19086998       8.61694997      -1.22710765       0.82885018       0.44736867
O        1.05472997       1.22324998       7.28596998       0.89053978      -0.57433193       1.11436851
O        4.54741003       8.67028003       2.33204004      -3.95658598       1.40409203       6.56436952
O        9.48230000       9.03136005       4.06814001       1.42956748      -2.25984597       2.40218320
O        2.00110995       8.36884004       4.18199002       3.18620238      -1.71131442      -1.55533507
O        5.35275002       7.68603998       5.85591004      -0.06383283       1.26387883       2.58464046
O        3.81537003       3.08647997       3.38738003       0.37057480       0.32791220       0.06305672
O        0.57077104       7.23511000      11.28369999      -6.40589071      -4.21660334       0.77881766
O        1.81855998       8.83825002       0.25282195       0.71097441       8.71705424       2.19848235
O        1.90587998       5.11847996      10.25480001       0.74717444      -0.38420166       1.10868691
O        4.35045998      10.19140001       4.73374996      -0.71996088       1.70740478      -0.02302622
96
Lattice="11.30086192 0.0 0.0 0.0 11.30086192 0.0 0.0 0.0 11.30086192" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2701.2220861 stress="0.08151180061833044 -0.006550455857207325 0.005904316438768497 -0.006550455857207325 0.07725290167958991 0.008902153854222562 0.005904316438768497 0.008902153854222562 0.07171256465010079" free_energy=-2701.2220861 pbc="T T T" config_type=quench 
Hf       0.79479696       5.26058999       4.12678999       0.31863962       3.57464018       0.64015135
Hf       3.17332000      10.38499995       4.84397998      -1.46725380       1.77842346      -4.60614977
Hf       6.77730002       1.35608004       4.93732002      -4.76470447       0.36505826       2.29615851
Hf       4.91320997      10.69289996       7.99663003       2.69837435       1.39507900      -1.44102761
Hf      10.59490001      10.12360005       5.56208998       1.85197976      -0.47211568      -1.83386565
Hf       8.79925001       0.71509402       2.59528001      -3.16017463      -0.66809815      -1.47401983
Hf       2.52742997       6.67994999      10.90679996       1.86293851      -3.46067555      -2.47550456
Hf       8.25030997       7.38805002       5.17988002      -0.66856080      -2.36689644      -1.70143408
Hf       8.95926005       3.76440005       4.83127002      -0.69640297      -1.20767290       2.84087679
Hf       5.20917999       4.91275002       1.67724997       0.91058737      -1.29611458       0.91634630
Hf      11.25873265       4.61602001      10.95370001       0.26430395       5.30090838      -1.82433334
Hf       3.49597000       3.24657998       4.00032001       5.39381076       0.23158185      -0.66509532
Hf       5.18309998       6.82545006       8.00285002       1.11976013       0.24434937       0.49438143
Hf       1.03249003       2.37125997       5.62447005      -1.53460834      -2.73874099       5.19210923
Hf      10.53490001       9.41435005      11.08059998       0.87290761      -1.55265990       1.54913562
Hf       7.62010000       3.44897006      10.90689997      -0.69104796      -0.56343519       0.05133291
Hf       1.93332004       9.86404005       8.19054999       0.42180847       0.89682179       3.43212309
Hf       2.05171002      10.60969996       0.57379900       1.26957542      -4.27547696       0.80068937
Hf       8.12803995       0.19509299      10.79710001      -3.19563530      -0.98795334      -0.86132624
Hf       8.52774997       1.25688005       7.94054001      -0.77257549       0.78638762      -1.73850561
Hf      11.03841093       7.44373999       8.06324996       4.96423026      -4.50736069      -1.33284539
Hf       4.12054005       7.19590000       4.51555004       1.25452546      -0.41710959      -2.06627548
Hf       0.91728904       1.47887995       9.32162998       2.10662557       3.15597462      -4.50329014
Hf       8.05135999       8.52995996       8.70171001      -0.77695178       0.41270580       0.53985888
Hf       2.40930003       5.28270001       7.44308002      -4.60152209      -0.55192804       1.39625279
Hf       5.25265000       8.52891000       0.03456470      -3.85230554       0.68272944      -2.35109685
Hf       5.27748003       1.24940996       1.05931002       1.19281394      -1.79450423      -0.55809456
Hf       8.82101005       5.00297994       8.51395998      -0.49166649      -0.11756660      -3.72568289
Hf      11.27745275       8.35854002       2.87364001       0.67613276      -3.34957641       1.72267945
Hf       0.43503199       2.50545997       1.55374002       2.27350579       0.40260471      -0.26644107
Hf       7.96551005       7.16116002       0.76341797      -0.69139183      -1.85970830      -1.07588076
Hf       5.78470000       9.98137995       3.54011004       0.40498371      -0.22431361      -3.54198801
O       10.96640003       0.92689805       7.84662996      -0.76886145       1.47315757       1.91204267
O        7.47110005      10.85920005       3.97808997       2.43696234       1.74538487      -0.35457659
O       11.10260005       3.43652996       4.70180000      -2.05164809       2.24848490      -0.94158848
O        4.04258998       8.91291001       3.49816000      -0.67699450       0.72077471       3.31782485
O       10.13439995       6.77894995       3.99207999       0.79093510      -0.21844950       0.60167660
O        9.98998002       9.43708004       3.72370994      -0.52445865       2.54710614       2.25133699
O        9.38805995      10.92415594       0.90605598       0.74981408      -0.35784999      -0.22937055
O        7.35800996       3.67175005       8.99308997       1.28188892      -0.77987726      -0.27018935
O       10.06019996       8.50072995       9.31622003       2.48438449       0.59662416       0.56144997
O        4.54272997       7.11623999       9.98656004      -0.84050253       1.58192950      -0.38654689
O        9.88702996       7.88948000       1.37509995      -1.70897158       0.15276723      -2.47517139
O        6.98443002       6.09902003       7.38230003      -1.35947038       1.32612994       1.08732128
O        4.17883001      10.18559997       9.60094999      -0.89024782      -1.38878260      -0.11866887
O        5.16032998      11.22330004       5.06248000      -1.10958138      -2.03145414      -1.57309421
O        6.30173998       7.81497997       4.30004000       0.77402490       1.32955245       1.35926433
O        2.65145998       0.51994000       8.09908997      -1.80038075      -1.59804934       0.58718047
O        6.82535004       7.64364003      10.21470003       3.14310874       0.19542183       0.01902601
O        2.40259003       4.70981999       5.30452005      -0.69268772      -1.48353517      -1.41579250
O        9.14716004       6.91487005       7.84643004      -0.70008269       0.19877677      -0.38539059
O        7.27715003       5.09897003       1.79640004      -1.47632411       2.03248427      -2.64545408
O        7.69560004       2.44046995       3.50804000       3.47441828      -1.21281338      -0.69923588
O        6.02421996       0.58792802      10.42330004       1.49027679      -0.57334277       1.09904713
O        4.50172004       2.77964995       2.18560003      -0.94246268       2.25203846       1.49457585
O        6.52960999       0.93224697       7.15617995      -0.55072946      -2.08076203       2.28912775
O       10.57820005       1.30778004       2.42910999       0.85861851       0.68027331       0.77918276
O        1.83758004       1.22092003       0.35149602      -0.82687100       0.84806269       1.91942673
O        0.93690496       3.15744997      10.45800002      -1.00585435      -3.73008865       1.09676793
O        1.49994995       9.73570000       4.04058001      -0.44071537       0.57608717       2.92880966
O        0.52781704       6.11001995       6.80344005       0.34944351      -0.10833238      -2.45503323
O        1.49926004       3.56356995       2.96553998       1.01763110       0.62060859      -0.33049737
O        3.71044997       7.25499006       6.37861002       1.11288195      -0.82439186       0.38603335
O        0.34103696       9.16193004       7.15011998       1.38412903       1.67150601      -0.53352511
O        8.53195005      10.73460003       8.70285999      -0.88600790       0.66971540      -0.46516213
O        6.20585002       7.81407997       1.46952996       3.91479420      -0.50866973       1.27110352
O        0.84716798      11.05799996       9.97687000      -1.11099853      -3.34446266       1.29636990
O        2.73291998       4.75437002      10.36289999      -0.88730796       4.03495038       0.30594041
O        1.93533996       7.09455997       8.72810001      -0.60610948       0.14824103      -0.06097919
O        8.96432001       1.85505999       9.90455997      -0.74967754      -0.43194765       0.42968570
O        3.84001005       0.06208535       2.41761000       0.90633637       0.96090833      -0.67388716
O       10.41639996       4.00261002       1.32456001       0.44501882      -2.35928734       0.45104668
O        6.16428002       8.92164004       7.73486002      -0.45666094       1.17815157       0.98012281
O        8.14537999       5.48574000       4.82446995      -0.16257765      -0.62686385       0.36114189
O        7.72455002       1.56157005       0.96236603       0.44087922       0.75694075       0.90338949
O        1.37877997       8.88756003      10.48989998      -0.45950326       0.31865213       0.61288983
O        1.52453995       7.11235001       3.46939004      -0.01826349      -3.03382314       1.05251085
O        8.60988000       9.23617004      10.53375591      -3.29329838       1.97018351       3.81672501
O       10.95390003       0.70733101       5.45108003       1.35610561       0.92436963      -1.07496917
O        5.78308003       3.12710998       0.01615323      -0.27674359       1.07927354       1.45798523
O        8.23549996       1.81383998       5.96945000       4.56121973       1.64199941       0.37990930
O        0.44924994       9.72958997       1.69275000       2.16542683       3.09879326      -5.17489471
O        3.42484000       9.90572000       6.70085998      -0.50842672      -0.49484386       1.45184661
O        1.65017005       3.33476999       7.71365000      -0.34821196      -0.62466708      -2.83315672
O        3.64624999       9.25616002       0.89610897      -0.80610990       0.26360983      -1.69982295
O        9.45265997       3.87080004       6.72217996      -1.16856561       0.99608270       1.14166642
O        2.63994000       1.61963004       4.66563000      -0.80098476       0.14921389       1.02990280
O        5.60645004       2.94176997       4.88274996      -3.54004931      -0.44042547      -0.83609177
O        9.18034005       8.88948999       6.05618999      -1.40206835       0.09840251       2.01235579
O        4.15888998       5.25817002       8.02069996       1.87064690      -0.87432245      -0.10982486
O        6.33211997      10.76109998       1.58641002      -0.55049466       0.12606825       1.04193242
O        0.86270701       6.09519005       0.45796404      -0.45870378       1.09173325       0.95069995
O       10.93050002       5.23096997       9.14362005      -3.10044306       0.96671226      -0.87570456
O        8.42056005       5.31038000      10.46100006       0.95222438       1.11261204       2.33041867
O        4.09170997       6.30339002       1.14586999      -0.57630499       0.41202531      -1.52739806
O        4.44117003       5.53800999       3.59670001       0.08048461      -2.48412458      -0.65094981
96
Lattice="11.05246998 0.0 0.0 0.0 11.05246998 0.0 0.0 0.0 11.05246998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.0887923 stress="0.03364876804473716 0.010037813591344098 -0.0006339212024532371 0.010037813591344098 0.01022765571364902 0.013810782701941672 -0.0006339212024532371 0.013810782701941672 0.01792936146181968" free_energy=-2707.0887923 pbc="T T T" config_type=quench 
Hf       0.86208901       2.30460998       6.28987004       3.98878661      -0.79138134      -3.96648981
Hf       7.50159996       0.72559996       3.74634003       1.70685749      -2.58966507       1.44866369
Hf       3.06060998       0.09404105       5.64091000      -2.05398954      -2.97314311       6.62873798
Hf       7.30873004       4.79479004       9.90977003       0.65578236      -1.08198698      -0.61708156
Hf       1.85950004       4.59141001       1.58695000       1.64379568       0.45190783       1.93259267
Hf       8.43519005       2.24230997       0.79887496       1.27136266       0.97111174       0.30288609
Hf       4.60418003       7.13732005      10.34999997       0.48109829      -4.00222607       2.65861740
Hf       7.76204997       4.93873995       4.24733004       0.04135516      -0.56456990       1.11469054
Hf       8.66363996       2.77962005       6.47625005       0.08234209       2.84595888       2.90533599
Hf       4.97073000       2.43304996       4.98744996       2.32017026      -2.12331306      -3.73022325
Hf       2.01240997       5.70694000       8.56593999       1.46967999      -1.95449888      -0.28996504
Hf       2.57804002       5.36198003       5.53727000      -3.18726148      -5.08447697      -1.61316285
Hf       4.65926996      10.28840002       9.72113001      -0.88726032      -0.93379490       3.54288932
Hf      10.26400003      10.28440002       5.41953997       1.09909239      -0.65579593      -0.87123250
Hf      10.37619996       7.70298005      10.08020000       2.32383512       2.02404538      -2.08780505
Hf       5.53844001       3.42671995       1.59015002      -1.05757609       0.88349613       1.03266353
Hf       1.62028005       7.90382995       3.74293001      -0.19758197       0.71226589      -0.72645181
Hf       9.85511004       9.90971996       1.50793998       1.03731714      -0.05342641       2.72673017
Hf       2.77544000       2.61965997      10.13360001       3.26264063       1.16424064      -5.13044236
Hf      10.42559997       3.31974995       9.62243002      -0.20758523      -0.72655142      -1.79469781
Hf       2.46879000       8.79022003       8.26240004      -1.14171690       3.64241469      -0.89434707
Hf       5.95612998       9.92401003       6.52942005      -2.49537191       5.08670922      -0.58927072
Hf       8.68668005      10.95169997       8.71510004       0.90643807       0.45349758      -0.91524996
Hf       7.69105001       7.80034999       8.77420003      -1.38573439      -0.36228134      -0.20066659
Hf       5.54635004       5.01688998       7.05796995      -2.62151961      -0.54680442      -0.74269368
Hf       6.15630005       1.68194996       8.38123996      -3.25964768       0.83370127      -1.20367826
Hf       1.88468000       9.47847999       0.81802900      -0.52833865      -0.74067940      -2.22600278
Hf      10.35049998       6.42187996       5.65376005       4.98897280       0.02410877       4.43188887
Hf       4.94995998       6.38698997       3.99664001       0.24830175       0.04181844      -3.00218788
Hf       2.57636004       1.05446001       2.30778005       0.68735927       2.54190998      -0.91747006
Hf       4.93963996       9.79549003       2.83447003       1.38889321       3.77176593       1.64321748
Hf       9.40884999       6.29808003       1.97521001       0.86312344      -0.10849133       0.18978036
O        9.23534997       4.70969995       5.76746001      -1.21281778      -0.14870650      -1.72619926
O        7.22128003      10.27780004       5.19487995       1.48795004       1.36859904       0.00145934
O        9.14054995       1.72344005       5.04090998       0.26218272      -1.61799477      -2.64946577
O        5.55842995       8.01808995       3.10355004      -0.30522933      -0.80562440      -0.49459195
O        6.64368005       6.07423005       8.37457001       0.31707521       0.57179620       1.09281142
O        7.22945001       2.46433000       2.36946996      -0.44477513      -1.54604466      -0.10660834
O        5.98025996       5.45928001       0.34945302       0.40554359      -0.54925586      -1.47149409
O        9.37661999       0.69251804       1.72066997      -2.00820840       2.05238504      -1.31221568
O        2.69473001       9.94778003       9.79924997      -3.64347078       1.02049678       1.36820662
O        6.89572997      10.59469999       2.51672003      -2.06629903      -2.86830115      -3.52768915
O        0.87191101       6.19865002       4.25925001       0.03505211      -0.69166715       1.57029739
O        4.96388001       1.18212002       6.74686005       2.56981618       0.62400898       0.64038953
O        4.17236997       3.73453002       5.86783998      -2.79345550       4.87168027       1.27049390
O        2.76513999       1.13850996       4.18377999       0.05664700       2.37334754      -3.10627900
O        0.21801903       8.56384997       4.77890996      -1.11384568       0.41275706       1.18927364
O        0.97722403       2.16006003      10.40909996      -1.75585623       0.20234409      -0.33591964
O        1.11360001       5.33126002       6.86008000      -1.68809573       1.96510668      -1.15334724
O        3.40568003       7.01027998       4.84175000      -1.91706441       3.77200222      -0.92339135
O        8.62032997       3.91551002       8.12475999      -0.38289900       0.75115063       5.18696490
O        8.93206997       6.40723002       9.94267003      -1.62286219      -0.21582687      -0.26098998
O        0.73771800       0.34839198       5.35953003      -0.59975620       2.17968171      -0.54174165
O        6.76226995       2.94831003      10.80179996       0.59638265      -0.80823912       0.71282949
O        9.09976004       1.28943995      10.13760001      -0.39639459       0.51766932      -0.85669936
O        2.47723000       1.50672996       6.94290003      -1.00014747       0.44550316      -0.02065603
O        1.49218005       3.78709004       5.02136999      -0.48211908      -3.00299303       0.76404149
O        4.04106995      11.01950002       1.14311000      -2.03142152      -2.00719859       3.68587698
O        6.10508998       3.70515996       8.37894005      -0.26368215      -2.38559279       2.48151068
O        5.52043996       0.58418305       4.19278002      -0.48957029       1.34520134      -0.70824330
O        0.92719900       0.05243004       1.43106000       1.91090246      -1.00846196       0.96576664
O        5.85495004       4.36025997       3.51200004       1.28037000       1.48629157       0.28811727
O        6.46005000      10.61959999       8.94930995       2.65633361       3.31385962      -0.60995392
O        4.03582002       7.83768998       8.76572997       0.44590858      -0.99334616      -2.37997179
O        3.70687995       3.21762999       0.68252705      -1.57396491       1.47405674      -0.81168522
O        8.94628002       8.18869996       0.93172399       0.78591938      -1.99517043       0.99636548
O        8.34818003       4.65333003       2.38946001      -0.07622200       2.54529555       2.19853596
O        0.80838705       4.50529999       9.51173002      -1.98206789       0.98881193       0.79340027
O        0.01124080       5.42466003       1.81553995       1.14196961       0.14971266      -0.95958020
O        9.13863997       9.15360004       9.21723994      -0.44052000      -2.22328549       1.39322481
O        0.53753400       8.06790995       1.79553995       2.06152755       1.23793536       1.54346510
O        3.65931001       8.48225003       0.20833596       0.89378849      -0.23505202       2.94772699
O        9.28332996       4.24362005       0.19447396      -0.78812384      -3.42998648      -2.35964514
O        9.26143999       6.56811995       4.15357005      -3.96743068       0.16029617      -4.96616880
O        4.36163004       2.34173998       2.73730998       0.52652331       0.33654530       0.93095505
O        7.21401999       8.88544999       7.27081996       3.44445946      -4.61062722       2.14900152
O        3.49841998       5.37428000       3.03784996      -2.35931981      -0.96910678      -2.38239822
O        6.26018995       8.21623001       9.99808004       0.09880342       0.38879373       0.60619347
O        4.13691000      10.16589997       7.94560995       0.76248949      -0.35277476      -1.77069010
O        6.66429998       3.37372004       5.93388998       1.62420810       0.22517158      -1.92610628
O       10.57049995       2.75925996       7.53329004      -0.56187888      -0.70793495       1.68474208
O       10.87204294       9.41481998      10.88669995       1.87800626       1.11103626       0.47017542
O        2.03583999       9.78125003       6.63929001      -0.73732987      -2.15224955       0.34078511
O        9.92573996      10.75080000       7.26641997      -0.87134666       0.46431376       1.52219496
O        4.34938003       1.07760997      10.22400004       0.37806134       2.57732969      -3.51537264
O       10.43790004       7.54535005       7.48957995      -0.92652136      -1.44453514      -0.67683801
O        9.30305000      10.19309999       3.73853997       0.58100188       0.00746332      -2.04041537
O        3.77361996       5.96119997       6.90028999       0.82377554       0.45532461       3.69693446
O        1.58651000       7.52873001       9.69855003      -3.60711067      -0.15614926      -1.26144360
O        3.01484999       5.45674999      10.09749999       3.75913832       0.98026441       5.44724510
O        6.09428995       6.25182003       5.58635004       2.45064402      -1.05765930      -1.31291119
O        3.07082997       3.79675996       8.30123997      -0.93411033      -1.19159714       2.40325834
O        7.79791004       1.17703997       7.35248003      -1.68897392       0.33403776       1.74054782
O        1.35466002       2.92454003       2.07927001       1.19656489      -0.98667222       0.04258645
O        2.69703002       9.58063996       3.21379003       1.15065814       0.11961239      -2.01931003
O        4.46643995       9.82412997       5.37608995      -0.29243269      -2.82369456      -2.97693043
96
Lattice="11.38079124 0.0 0.0 0.0 11.38079124 0.0 0.0 0.0 11.38079124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.68163314 stress="0.05680277646577927 -0.00302518254047413 -0.0034501652116480565 -0.00302518254047413 0.08332518669092791 0.0036272554502125966 -0.0034501652116480565 0.0036272554502125966 0.07699057160652335" free_energy=-2702.68163314 pbc="T T T" config_type=quench 
Hf       2.64097998       2.00672997       5.95139005      -2.29716772       1.90448305      -1.83170448
Hf      10.43149998      10.74220002       4.35156002       2.38052224       4.42369820      -1.63275655
Hf       5.03973997       9.90631004       5.67019995      -5.91756577      -1.98694692       3.37051015
Hf       6.44130000       5.11066995      11.37057914       2.42228282       0.24199236      -0.62666731
Hf       1.09965996       6.26978999      11.34039649       0.20724502       0.94827457       1.93954679
Hf       7.39732004       2.23794997       2.09215999       1.02383282      -3.27021865      -1.27611754
Hf       4.96548998       8.95980002       0.31679195      -1.13870573      -0.82083040      -0.39944914
Hf       5.88070999       4.95331003       3.20355002      -2.06754942      -0.48739681       0.37824894
Hf       8.72931999       2.94461995       7.15012003      -0.15392152       1.52381164      -1.27565773
Hf       5.34322003       4.19785003       6.86682004      -3.13831893       2.21023226      -0.05602745
Hf       0.09027027       4.32588996       6.62549002       5.33261199      -2.83763323      -0.97517085
Hf      10.46639997       3.05536005       3.30778999       3.99502077      -0.79414948       1.93655952
Hf       8.25824002       7.68172999       0.80325704       2.67542514      -3.13508476       1.79551014
Hf       7.31998005       9.40539999       3.36769995       1.11351588      -1.66381836       1.73083602
Hf       9.46243005       5.64528000       9.10761999      -1.87316843      -1.51675462       1.18069939
Hf       6.83492003       1.00647996       5.08980998      -0.83518490       4.12235098      -2.51003683
Hf       2.77908998       8.67714999       3.65175005      -4.34848303       1.07644304       0.56303724
Hf      11.13217729      10.08240001      10.55699995       1.92249031      -0.73832764       2.02373059
Hf       2.39396002       3.55239995       9.38870005      -0.03411370       1.45844693       1.37732701
Hf       9.41750005       2.41509996      10.30240004       0.60294965      -1.10847012       0.84313658
Hf       3.82640001      10.44029995       9.22672999      -1.79020551      -0.73330945      -4.89227489
Hf       8.62063002      10.92149995       7.38278995      -2.27006387       0.74564464       0.00635410
Hf       0.84435001      10.00430002       7.16903001       3.23821727       1.91347769      -0.74514139
Hf       5.43936996       7.24111003       8.48321004       0.27885157       1.37585568      -1.15574036
Hf       2.83489000       6.64101001       5.99618997      -1.58707469      -1.47597681       1.77292743
Hf       7.81273997      10.61050003      11.02079997       0.21530863       2.93780654      -2.67472570
Hf       4.78626004       1.67418996       0.06479745      -0.14491269      -2.75030617      -1.15275029
Hf       7.82690997       6.63627002       6.07535999      -5.33405456       1.02271492       0.56148233
Hf       2.38694001       4.53681005       2.96931000       0.50243827       0.96746978       3.34558792
Hf       1.54044996       1.65336004       0.73025496       0.65950919       2.16281057      -0.13422806
Hf       3.82158002       0.62190504       2.97855997      -2.64136910       1.94135627       4.71361566
Hf      10.82909999       7.22523997       3.70947001      -0.10996927       0.66688578      -1.45304986
O        3.27384996       5.02188999       4.92487000       0.76765204       0.30648913      -1.28974830
O        8.51905999       1.22620002       6.05839999       0.54291834      -0.53051063       1.69799963
O       11.10340005       1.39458998       3.92425001      -2.26581059       1.44972955      -3.26622025
O        3.64761006       8.96588999       2.09976998       3.51040781      -0.04943480      -4.40050027
O        4.61423005       8.66918002       7.45313997       2.18504481       1.60942142       0.16637125
O        3.49114000       0.78934095       9.81600995       0.25329719       2.04671242       1.06532972
O        4.57632997       6.35072995       6.77809005       0.96083080      -0.74357315       1.32391499
O        9.12323000      10.12620001       5.55838003      -1.73452206      -1.85916337       0.01929494
O       10.34150000       3.91115003       8.22643003      -1.69056946      -0.20747312       0.24569291
O       10.57699998       6.27029997       2.10205001      -0.05722758       0.72775980       1.09733556
O        5.91562000       7.45736998      10.68740003       1.46513617      -2.21102847       0.83871982
O        9.11480002       1.53403005       8.66105004      -0.55400289       0.28356213      -1.49124862
O        2.91865001       2.42214000       3.57772995       1.11093030      -2.46282681      -1.46457922
O        4.48847003       1.26130999       5.41267996       1.12073661      -0.35840353      -0.34460288
O        6.81503995       8.00313002       4.73001002       0.74325934       2.56747845      -1.83620325
O        2.69277999       5.46888001      10.24760005      -2.61145829      -1.17154385      -0.00310677
O        1.38235996       3.33434001       5.00759003      -1.72241208       1.27695056       0.53539093
O        5.32392003      10.78959999      10.95099998       0.33936120      -1.99864376      -0.09831952
O        5.66577999       5.16094994       8.43521997       1.73181960       0.90510817       2.73683356
O        8.61153005       6.39354005      10.66530001      -1.75777077      -1.08000120       0.24553962
O        0.10248596       9.35223997       3.60592006       0.38365622      -3.33960872      -0.07130889
O        7.26262996       1.21651998       0.30773603       0.59295348      -0.44328432      -0.79147187
O        6.44821997       2.65611996       3.68600998      -0.44719210       0.21540705       2.30305294
O        7.42169997      10.66029998       9.06586000       1.46580136      -0.25555652       1.23098569
O        1.19055003       2.78841995       7.30086999       0.93298254      -0.89293718       1.97672698
O        9.20414003       8.86812001      11.02517429       0.27738547       4.97336699      -1.67465062
O        5.62518995       3.49493003      11.11310001       0.40021706       0.13530067       0.00365358
O        8.27656002       5.17399996       7.25723001       1.31584027      -1.23593874       1.70935565
O        0.48631305       0.06800876       0.73069198       0.36987098      -1.29935820      -2.15709776
O        5.23176999       1.01473001       1.89626004       7.32404053       2.72891074      -1.19674668
O        3.34305997       2.90076999       0.08013875      -3.63886499       0.21177894      -1.56333365
O        4.06000998       8.56697004       9.91670002      -0.86486234       1.03529049       2.07201627
O        4.13587001       4.52763998       2.20754994       3.47638056       1.04334515       0.58468779
O        8.20063000       0.57174899       3.45770995      -1.72471834      -1.10964981       0.31449210
O        7.01121998       4.15471000       1.88779000       0.95552910      -0.31634408      -3.12070583
O        7.46049003       7.89006004       7.65983005      -0.75419414      -1.72494296       0.01256750
O        2.01407001       6.49277998       1.95042999      -0.41023343      -1.27818256      -1.93258288
O        9.68617003       0.39833805      10.94269997      -1.45479497      -1.59442105      -1.03084583
O        1.36182002      10.10679998       9.10652004      -0.89908253       0.77946920       1.95461499
O        7.01360994       9.15809005       1.02819997      -2.37235885       2.68235366       1.34380256
O       11.04490005       5.36070002      10.09579999       1.25191168       1.40196534       1.17355514
O        6.17835000       5.05608005       5.12513004       1.41367961       1.17754374       0.16099923
O        3.29012006       0.60775701       1.12761005      -4.68557143      -0.17444306      -1.41381089
O       10.37329998      10.41990000       7.70704998       0.43826680      -1.22792736       2.54697364
O        1.58312997       8.34894003       6.84983000      -0.31025546      -0.90323001      -1.04279602
O        6.94364994       6.45473001       1.77118002      -1.94666228      -0.33063714       0.01546855
O        1.35508999       6.81226998       4.53370003      -1.61390526       1.11099903      -1.51539820
O        3.71681995       3.28493998       7.94206002       0.39985908      -0.50879612      -1.61129731
O        8.02357004       3.82815003       9.97808004       2.09898250       0.70994375       0.68866979
O        9.40759000       2.68251998       1.76909995      -1.23578531      -0.06497344      -0.10133974
O        5.61129002      10.43560003       3.77139995       0.69819791       0.44063468      -0.16284838
O        3.40503999      10.76580003       7.17788006      -0.26227236       0.73198281       0.25594230
O        0.24466596       8.20624995      11.17400727       1.56880009       0.07337012      -0.91892651
O        9.26324002       6.36139000       5.03535995       5.27590824       1.21378351      -2.90800504
O        9.04840005       8.54987996       2.57574005      -1.70945477       0.33970484       0.90693650
O        1.63656996       5.40318997       7.18314003      -0.79798779       0.97643288      -0.09843366
O        0.44016303      11.36569997       5.50916005       1.00176069      -2.41568541       3.26070953
O        9.93616003       3.48362002       5.56547004      -0.83156990      -0.06835447      -1.09040397
O        4.04004000       8.19659005       5.04394005      -0.97258296       0.52910540      -1.87487856
O        0.76705099       2.84666001      10.60370000       0.19182777      -1.76035411      -0.44139541
O        6.79063999       2.97236006       6.63381997       0.98102240      -2.01058246       0.22198116
O        0.83100205       3.93448999       1.94911004      -1.63267289      -3.00379592       0.49262813
O        2.76592001      10.69810002       3.99064998       0.32279210      -3.04017710       0.77081449
O        6.60680003      10.81230000       6.15692999       2.20134243      -0.33664872       2.19213790
96
Lattice="11.26962579 0.0 0.0 0.0 11.26962579 0.0 0.0 0.0 11.26962579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.88886703 stress="0.05639033359810714 0.01045966646400836 -0.010655176719203316 0.01045966646400836 0.06165901439172966 0.00215497331266513 -0.010655176719203316 0.00215497331266513 0.06722325384215219" free_energy=-2702.88886703 pbc="T T T" config_type=quench 
Hf       1.87076002       4.63720004       7.71047996      -0.73111383       2.61526997      -0.71870803
Hf       2.34897003       9.73906996       5.18799004      -0.12575408      -0.38267051       1.04880096
Hf       4.22379996       1.15962996       9.26911000      -3.11703565      -2.02292157       0.98576768
Hf       4.17280998       5.86804005      10.34200001      -2.28006372      -2.65855234      -1.26510151
Hf       0.14479903       9.17785004       2.82360001      -1.66122898      -0.56297091       0.78595954
Hf       7.81757995       2.49940003      10.29970004      -0.66538421      -0.88589365      -1.71930662
Hf       9.31196005       8.86339998      10.46730000      -2.57152729       3.86051134      -1.31091138
Hf       3.76818995       3.90811002       2.43072000       4.31196529      -3.00518119      -1.32771311
Hf       6.49423997       3.80214004       4.72576994      -0.72247807      -0.77076878       0.46666773
Hf       5.98872997       4.11841994       8.08051001      -1.24765805      -1.26205206      -3.73972833
Hf       0.32255698       3.61933995       2.38287999       3.90546355      -0.92897975       4.25834278
Hf       8.66192003       3.40505004       2.16680002      -4.19921537      -2.57527400      -5.85919902
Hf       5.33809999       6.62886004       5.44147999       1.06754424       0.97783407       2.46869136
Hf       7.22139003       0.13121496       1.47740005      -2.45836706      -2.66280169       2.67479004
Hf       8.11560002       6.64620997       2.66555004       0.47727611       3.18722041       2.94999523
Hf       3.57186000       1.89953002       5.92295998      -1.22135027       3.91517451      -1.44060989
Hf       5.83968996       8.82803995       8.94165998       2.98188736       0.09616698      -3.38824566
Hf       8.04894998       6.03227997      10.66850001      -1.19970945       0.51406752      -0.36293867
Hf       5.33285995       7.50535000       2.07704004       0.05114650      -2.83362110       3.41311340
Hf       9.69187998       1.22626996       4.65277996       3.76377685      -1.64146516       2.77208269
Hf       3.25995000       8.84116997      11.18631734      -0.75647649       1.92707052      -0.63554038
Hf       6.46203002      11.05890002       5.14468999       1.04359322      -1.84025982      -0.01970802
Hf       0.63206102       7.94071999       8.25547005       2.22798023       1.49525861      -3.89666942
Hf       9.80430002       4.98962997       4.95622004       4.29653288      -0.55524228       4.32009627
Hf       9.50356003       3.48380996       7.92029999       4.71390820      -1.24102387      -3.93722311
Hf       0.72452695      10.76449998      11.01819999      -0.13731529      -4.55736458      -3.27844337
Hf       9.24566005      11.07749997       7.72626003       1.93202177      -0.80089235       0.96531499
Hf       8.89654000       8.61344002       5.39603995       1.77076331      -1.71611362      -0.05442315
Hf       0.72841102       6.26306997       0.49811599       1.66342447      -0.29041853      -1.66540339
Hf       3.21815998       0.19307596       2.55141995       0.61729740       3.25907806      -1.13261744
Hf       1.30365003       2.53527001      10.46709996       3.46012659      -1.71482089       0.46603065
Hf       2.41678004       6.26712996       4.24312996      -3.44576299       3.58682012       2.12120530
O        7.13678997       6.10676003       1.18259002      -1.87033781       0.73297057       0.20588385
O       10.86139374       3.04177005       4.32792995       0.92770714       1.51604615      -1.08761989
O        9.03422001       7.38798001       0.44205400       0.91723732      -2.09081558       3.24657348
O        4.84381995      10.44430004       9.51695003      -0.61845199       0.34127314       0.48336260
O        6.46065998       2.81432004       6.40698004      -1.04988374      -2.37212915       0.55101429
O        4.50588005       3.21373000       4.64112998      -0.84802558      -0.33674079      -2.06815678
O        5.88869998       4.99436998       9.83804004       0.82468908       1.06976927       1.75667068
O        8.95732003       1.57777004       8.74060005      -1.43926122       2.65415096       2.22480300
O        9.91468003       9.05789005       7.06490001      -0.06966477      -0.43886922      -0.92006204
O       10.74629998       9.59221998       0.92492704       0.83241146       0.72770935      -0.45217944
O        9.70386996       8.29913004       3.60241996      -0.20596203      -1.04108428      -1.03326452
O       10.64590001       7.36423998       9.80728005       1.29189655      -0.44070671      -0.15423942
O        1.45329003       9.36401997       6.86123003      -0.11110038      -0.74018003       0.90783328
O        7.16035002       9.37476004       5.55864003      -1.31926626      -0.11358381       1.03330633
O        3.37755001       2.80940997      10.70040003      -0.20347120      -0.90701434      -1.67694451
O        2.65595001      10.80699999       0.41370999       0.42665085      -1.88612774       1.27072721
O        0.37550100       5.70377004       3.90331998      -1.70875841      -2.05394682       1.02382423
O        7.96420003       9.85323995       8.81822997      -1.51697928      -0.30306797      -0.27901090
O        8.90494996       3.29370997       6.00008998       1.13129673       1.37082341       0.54847228
O        4.70832005       5.58410003       1.42392995      -0.89739436      -0.21171526      -0.44233249
O        1.28034996       8.00682998       4.30044998       1.82041870       0.87504963       0.09619150
O       10.56739997       0.90115703       6.72670000      -0.59597513       0.43688814      -1.49729991
O        2.16774002       3.15308003       6.47061996       0.02928730      -0.87782966       0.11138706
O        8.48215000       6.58543998       5.28840004       1.43756209       0.27091118      -1.21862099
O        8.31951003       0.37854301       5.92004002      -2.63683070      -0.35371319      -0.36381893
O        1.84780999      10.19420000       2.87670001      -0.90586140      -1.45955223       1.46166676
O       10.30670005      10.35389995       9.66062999       2.72800777       0.25985671      -0.59125693
O        6.51145004       5.08190995       6.42984995      -1.58702826       3.75910947      -0.63375640
O        0.09529765       1.08581999       0.14486901      -0.13125968       5.83868617       1.17079673
O        1.35458997       4.16184001       0.46135898      -3.08159131      -0.87863410       2.42530915
O        0.10002503       3.27155005       9.24438005      -1.15304554       1.51101106      -2.64885386
O        2.94715996       0.54173497       4.70914995      -0.66689835      -0.46929665      -1.30268366
O        2.64603995       6.10988003       0.25034403      -0.85623279       3.80847263       2.28169189
O        4.51772995       1.08749004       7.30898004       0.46450723      -0.55945514       1.76284826
O        6.96682000       8.15434003       3.21488998      -0.35252622      -2.47845678      -2.37831835
O        8.34472999       4.29628000       3.71173995       0.72941542       4.08815010       2.82594136
O        2.28524998       5.50295996       9.45212005       0.24088816      -0.52078423      -2.14092314
O        8.02213999       4.16561995       8.88956997       0.24918049       0.04417502       0.80502844
O        4.90101003       8.95089003       0.93556095       1.22748743      -0.67068118       0.65238594
O        2.29377005       4.93940001       2.79968000      -0.41154000      -0.83560881       0.07662543
O        5.32232995       7.86748005       7.23000003       1.30537579      -0.47119003      -0.44975652
O        6.10984002       5.63355002       3.68409995      -0.10485175       1.55128235       1.76070990
O        2.81112002       2.08054005       2.16418997      -0.47575209       2.46163905       0.66493349
O        4.19676999       9.77436001       5.53782999       1.01195803       0.32447311      -0.80361145
O        4.41980997       7.71160005       9.64140998      -1.31887004      -1.27341516       3.38897705
O        7.38388000       7.52405003       9.71778998      -1.13989971       1.48363945      -0.66042467
O        1.12994001       7.77952005       1.55540006       0.06625197      -0.95835567      -0.48280859
O        4.09193001       4.26057996       7.91565995      -0.38090182      -0.03900744       0.79827428
O        9.70054001       1.91259997       2.67735002       0.05166374       0.09343845      -0.79777700
O        8.04302002       1.69879996       0.80315603      -0.04952136       1.78231045      -0.88538041
O       10.55970000      10.78159994       4.03390001      -0.23961418       0.81440362       0.12955188
O        2.16489004       0.76350802       9.29612003      -0.21454422       1.59484955       1.67766540
O        3.83426997       5.45580999       5.60604999      -1.41541505       2.88650500      -1.96721921
O        6.46143003       3.03109005       2.84402001       1.64286655      -0.74248487      -0.84391152
O        8.03656996      10.25409998       0.24384901      -0.72489973      -0.42650584       1.17199762
O        8.42849002       4.31802001       0.16548104       0.64721199      -5.21763441       0.74160205
O        1.40053996       6.58148997       6.92494005       1.45003315       0.22410357       2.10064515
O        7.41216000      10.82160001       3.50750998      -0.16370044       2.29478394      -1.52989450
O        4.00481998       7.71543003       3.64882005       0.49627281      -2.55606585      -0.29012897
O        6.05027002       1.79848002       9.70190995       2.71077356       2.38755119       0.73580103
O        5.04087995       0.28157419       2.14542999       2.96057576      -0.77811179      -0.64544050
O       10.34739997       4.81185005       1.84662995      -2.27750736       1.08096107      -0.92018215
O        1.94896999       8.82055004       9.89829005      -3.64265573      -0.71490576      -2.48646727
O       10.82770004       5.24044000       7.04587001      -2.98041432      -3.59250674      -0.38452481
96
Lattice="11.31526457 0.0 0.0 0.0 11.31526457 0.0 0.0 0.0 11.31526457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.0925734 stress="0.06151339858572477 -0.006782489944569287 0.012528239857836278 -0.006782489944569287 0.06056533409003793 -0.009115205589947903 0.012528239857836278 -0.009115205589947903 0.07387883750974779" free_energy=-2706.0925734 pbc="T T T" config_type=quench 
Hf      10.81249998       0.08105328       4.92721001       0.74489770      -0.15086098      -2.84432974
Hf       1.52421004       9.75075997       2.12577997       0.80355220      -1.73991714      -3.33358110
Hf       1.21770000       1.46093995       9.67079001       6.53043891      -4.16775820      -1.56278315
Hf       4.43969998       7.05365000      10.88729999      -3.12262892      -1.52495972      -1.38857915
Hf       6.61142999      10.97879997       4.54326000       1.03901146      -0.28388322      -3.04372667
Hf       5.00321000       1.42515995       9.82903999      -4.14746044      -1.18748304       1.43673809
Hf       1.67102005       8.79874000       9.35106001       3.35191931      -0.33435216       1.82609212
Hf       5.95086997       2.92656996       3.29650997       0.68359698      -2.62930096       0.90911792
Hf       9.54316005       2.65653004       6.73312001      -4.22398986       3.80302564       1.69352989
Hf       5.17724997       5.02211996       6.57248003       2.93542894       0.65833700      -0.08810734
Hf       2.29775004       6.35345000       3.11151004       0.75137852       1.61928661       0.25744217
Hf       0.13201700       3.68423000       3.87468005       0.58523217       2.17660970       0.37697324
Hf       8.95148000       8.88249004       5.53546002      -4.65483341      -3.89821096       1.03278135
Hf       8.14582004       5.09962997       1.61885997      -0.91933635      -2.58010345       2.72277815
Hf       0.55697002       6.15427000      10.99290004       3.24925946       0.27685426      -0.19198503
Hf       5.92781003       9.61157995       7.90085995       0.21350323       0.92867913      -1.11349397
Hf       4.75238000      10.27920002       1.37185996      -0.99793469      -1.03597687      -2.44326750
Hf       6.18664998       4.01129999      10.49970002      -3.52594771       0.94287223      -2.27744211
Hf       7.77926996       8.30816003       0.86647397      -3.40264590       3.55185230      -1.73999909
Hf       6.16458997       1.77940999       6.84078000      -0.94774012       0.28939751      -1.31523271
Hf      11.28190004       1.16206002       1.28590005       0.52527440      -1.91141375       2.38254084
Hf       4.71527997       8.29792005       4.74028998       1.27489830      -1.05996647       0.26097520
Hf       2.51985997      10.63970005       6.82713005       1.13029445       0.68737210       0.56568940
Hf       0.36219698       7.56984999       6.29488999       3.69822552      -4.98790302      -1.34195995
Hf       8.70067999       0.12992900       9.16863000      -0.52359809       0.51921136       2.68230846
Hf       7.63531004       0.97166904       0.99813997      -1.16133082       0.46778038       1.05947531
Hf       9.56207001       8.34418998       9.00980001      -0.98511271      -0.64066338      -1.46709030
Hf       8.04725005       5.73158003       4.81519002       0.39563514      -3.26210576      -2.56988693
Hf       9.41456999       3.34100001      10.50350002       0.62586891       0.61623152       5.37536244
Hf       2.71169999       1.47015001       3.32755996       1.74122007       0.45205339       3.34871231
Hf       2.07074004       4.20117001       7.07132998      -2.57149752      -2.53206717      -0.03052301
Hf       3.02467998       3.73450995       1.01889997       1.32512027       0.56977276      -0.10762232
O        8.87144997       7.69441996      10.64319998      -0.48413646       0.69296939       0.80521147
O        5.47432998       0.50311796       0.21158096       0.77977550      -0.81245272       0.15631898
O        0.92919199       6.32769996       4.52823004      -0.39110533       1.04543917       2.25686573
O        0.81389001       7.27032000       1.20366998       0.48782141      -0.08531187       0.35036490
O        5.58267997       6.97741001       6.39871999      -0.47025711      -1.87363667      -1.30963769
O        3.99295002       9.74626996       5.82315005      -2.04809547      -0.74104313       0.86415376
O        9.11947004       0.17593301       0.01963538       0.92683994       0.30231335      -1.88613385
O        6.53628000       3.29007000       1.42091005       1.43118179       1.42877109      -0.94928036
O        1.60417999       8.65477000       7.34277006       1.14938265       1.63567314      -0.48688824
O        9.39402996       2.41273995       1.61111003      -0.27111599      -0.63931237      -1.59973240
O        5.30167002       9.64434997       3.07318999      -0.55604010      -0.60596984       3.13894876
O        0.07653543       2.11392995      10.99130006      -4.90347012       3.16616374      -2.16349822
O        8.90168005      10.50350002       4.59107004      -0.65255854       1.62400703      -0.03171672
O        6.10665004      11.05819998       6.33231003       0.70266884       2.30962134       1.32394023
O        6.64611004       4.80153996       3.31524997       3.25615247       1.49795390       2.27245338
O        0.05755973      10.89989999       2.79120002      -0.84407944      -1.34515310       2.74746808
O        4.28956000       3.22157995      10.81869996       2.00515073       0.31745399       0.05921360
O        0.91517600      10.81799999       0.53662699      -1.42873510       1.42090241      -0.84817350
O        2.95523005      11.12419999       2.36309999       1.15830484      -0.46492134       0.30879932
O        5.99828002       3.27013002       8.50928003      -1.18501859      -0.75670933       1.51807017
O        0.82628599       5.43399004       7.75456999      -0.00256242       0.18838163      -1.73242311
O       10.18930002      10.12019996       9.32474003      -1.41577706       0.35980675      -1.31350527
O        6.56236995       9.01750005       5.47459996       0.16896031       1.23076243      -1.26089120
O        7.91148000       1.82555002       7.75600001       1.37589409      -2.19608969       0.23068592
O        9.94137001       3.06087004       8.81492999       1.08252477      -0.57951533      -3.01589028
O        6.42808005       0.94806596       2.61767998       0.65344494      -0.00241760       2.33248758
O       10.05099999       0.93950596       6.52464995       0.76062408      -3.40416014       0.26220693
O        0.41522404       1.78951995       3.38921005       0.95878272      -0.10133444      -0.47098735
O        3.11350005       0.95627100      10.05330004       0.89358288       1.19110878       0.09075679
O        1.92143003       2.52129995       8.27180001      -0.98892434       1.91325838      -1.68534885
O        1.70736004       3.39049003       5.07397001      -0.88544088       1.17936951       1.28191095
O        7.16418995      10.52219997       9.63352002      -0.31811710       0.29319241      -1.46272816
O        0.13741597       7.66578997       9.42982003      -2.10570516      -0.57468326       0.63765556
O        1.44502005      10.77910004       8.90836002       0.76642284       0.88662034      -2.31297407
O        4.31664003       2.30134999       2.41669995      -2.83113812       1.65713546       1.36986753
O        4.94453005       0.34927201       8.17916997       0.36887194       0.60648551       0.13792643
O        7.28278999      10.04959995       1.66015005       1.08686543       0.07707273      -1.53947876
O        1.34872002       4.57775005       2.52957005       1.44557532      -0.23576419       0.23006336
O       10.28970002       5.17614006      11.21456460      -2.30141760      -2.44184863       0.29161625
O        5.70830996       8.27820004       0.16704001       2.85159553       2.72999601       1.68770954
O        9.65013004       5.13178003       3.55594002      -2.88320797       1.06365633      -0.71645321
O        3.65283003       1.13263003       5.13402996      -1.75570335      -1.07651852      -2.66598562
O        7.80403998       4.37201999       6.29204002      -0.06674281       1.77174077      -0.80398929
O        5.13337005       3.12119002       5.68238997       0.57032136       2.64642081      -0.03087272
O        7.88293001       8.90613001       7.75020003       2.63218647       0.12559656      -0.46520956
O        7.84106998       4.81460004      10.99030002       2.40957421       0.11736206       0.43023332
O        4.17488997       5.71497997       1.55710996      -2.10427267       0.02865043      -2.18503116
O        3.97966002       6.41533997       4.32562005      -0.88517727       0.04245892       0.26867371
O        7.99709005       7.64060004       4.17570003       3.20996291      -0.19618837       2.33361303
O        1.97916005       2.10602997       0.93935298      -0.72292634      -1.14922661       3.25710528
O        7.14904005       1.66338994       5.01626001      -0.80519474      -0.74141170      -0.33868707
O        3.70996001       4.91049996       7.66301003      -0.17345110       0.48561536       0.04892715
O        1.75219995       4.56038995      11.30889996      -1.54681139       2.55213896      -2.50239963
O        2.48561002       8.44553005       3.34485999       0.13945300      -0.68659010       0.03113818
O        5.58171003       5.99312004       9.73714997      -0.01074670      -2.04699752       2.25539614
O        7.24370005       6.76890996       1.73227003       1.20065470      -1.94265828       0.51981997
O       11.13230002       9.16456997       5.46807999      -2.77636978       2.78789748      -1.78402162
O        9.85453995       3.10077004       4.91955998       1.00690072      -0.61949341       0.74087918
O        9.90869006       7.34243999       6.90149997      -1.70264118       0.86651928       0.35719945
O        7.53385998       2.19387003      10.71199995       0.38974660       0.85306411      -2.58598183
O        2.99181004       9.16910004       0.39667403       1.84047796       0.43703870       1.24977792
O        1.10316995       0.23283544       5.90569004       1.26785895      -1.18585022      -0.05602344
O        2.67150002       7.11108006       9.54692000       0.11021594       0.46090455       2.86374386
O        4.48034000       8.74555995       8.65009997       0.00846501       0.87932596       0.42183397
96
Lattice="11.04316866 0.0 0.0 0.0 11.04316866 0.0 0.0 0.0 11.04316866" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.67862648 stress="0.0482600759592859 -0.0019041590049395883 0.0016785718285273333 -0.0019041590049395883 0.06380108686703913 0.0007978821831526254 0.0016785718285273333 0.0007978821831526254 0.03943357998723833" free_energy=-2709.67862648 pbc="T T T" config_type=quench 
Hf      10.30539996       2.59011005       4.37502999      -0.70455219       1.95266768      -2.19692129
Hf       2.32299005       7.38704000       0.99006999      -1.32379990      -0.16668517      -0.40682889
Hf       9.31164001       4.89516997       8.32677003       4.40502112       0.64474949      -0.65514280
Hf       2.43966002       9.98956998      10.01950005       1.44491970      -1.79977872      -3.06736762
Hf       6.65826000      10.78110002       4.38803001       0.36906884      -0.56685381       0.34402776
Hf       5.26571997       0.05532075       1.43903995      -1.10842393      -3.21926750      -2.24924348
Hf       0.43752902       0.80261396       6.45344997       1.06402121     -10.32448908       1.93925297
Hf       2.80586000       2.28949005       2.53126001      -0.95104256       1.38877919      -2.92526295
Hf       7.07814998       5.72352004       4.31189995       3.29283302      -0.98803422       2.76882377
Hf       5.99958998       4.67579997       8.98963005      -8.96299193      -1.81576409       2.18483538
Hf       4.34582004       3.05060997       5.82403000       4.97734318      -3.13783888      -1.12577042
Hf       1.36659996       4.95046003       6.20386000      -2.02421247       0.83984838      -2.41414772
Hf      10.92140006       6.35386996       3.56317997      -0.99491567      -0.86280023      -1.16733338
Hf       5.40253003       8.12671000      10.59599995      -3.30156037      -0.89606529       1.58151723
Hf      10.49449998       1.59192997       9.10960999       0.19695358      -0.52211666       5.93964737
Hf       9.30243995       8.41851999       6.24841996      -2.13307675       1.76175455       1.84532876
Hf       4.70712005       7.98759998       3.04061999       5.89390395      -0.90033824       0.44213631
Hf       5.05382000       4.64668002       1.87947000      -1.71814053       2.33847437      -2.96690190
Hf       9.29972001       8.96334002       2.18742003       2.77746971       1.91716760      -2.17953638
Hf       7.71050998       2.27546003       7.05322997      -3.13726076      -0.29341482      -2.62168769
Hf      10.40909995       1.80237996       1.26883998      -1.54198327      -3.97292007      -0.58342040
Hf       5.06118005       6.87436001       6.79341005      -1.23605168       2.57053696      -0.45909442
Hf       4.59199999      10.77389999       7.58694002      -0.44103487      -2.25583118       0.67580885
Hf       1.61890997       8.49902005       6.08836999       2.33357777      -0.42469881       4.89743871
Hf       7.75666998      10.63279998       9.76824003       0.22062064       2.57660937       3.69915170
Hf       7.31456004       2.83220005       3.14623000       2.40026942      -2.65985327       0.69038478
Hf      10.54349995       7.73521002       9.89639004       3.44604746       0.04858749      -3.15084848
Hf       0.57371105       4.13873004      10.93490000       1.66273765       3.80254372       1.78380491
Hf       8.29417005       5.51694001       0.67399396       0.25997348      -1.19348453      -2.70911039
Hf       1.20187001      10.30129996       3.33925001      -1.98094238       2.11002539      -2.69541810
Hf       2.50691999       6.05118996       8.93009997      -1.16222958       3.28606177      -0.27361020
Hf       3.39733001       2.43616000      10.10200003       1.84153518       4.05310083      -2.47016149
O        6.91441999       0.27735205       0.43232603      -0.27179624      -1.08431373      -1.00349290
O        7.11849002       4.13998001       1.77022999       0.26252126       0.70500402      -1.88799590
O        2.30860003       3.78012997       0.82554201       0.63302433      -1.18356024      -1.81757773
O        2.98584995       7.96706002       2.86491003      -6.91368433      -0.49408865      -2.33127695
O        3.17254996       4.30521000       6.42144002      -0.27234812       1.46978607       0.57682162
O        5.10427005       9.94710999       3.33462006       0.98993228       0.63262884       3.65411376
O        0.21742398       4.54688997       4.62658995      -0.08200199      -0.43897287      -1.54884078
O        6.66577996       6.14012005      10.33519995       1.84607219       3.27674734       2.78325279
O        2.92774003       7.11688997       7.01860003       0.25997986      -2.44586544      -0.55701667
O        2.22022000       9.35787997       4.56709996       0.79030100      -0.38282348       1.74793250
O        0.00943131       9.51929995       6.51934997      -1.79463441       0.32192853      -1.72399307
O        9.82587996       1.13008997       7.41624995      -1.10431143      -0.22372677      -3.08879634
O        7.93307003       1.58396000       5.13781997      -0.29900090      -0.02961211      -0.48034592
O        5.16338005       8.69129995       7.17904004      -0.04420872       0.99618673       0.66466741
O        0.59645799       2.48696001       6.10222000       0.89672113       6.76745111      -1.51922113
O        0.38219601       8.60057999       2.61971005      -3.56779250      -3.12987792       0.87399674
O        0.80691097       2.56331999       2.40565998      -1.15175702      -0.34278860       2.93314104
O        0.78752303       0.16348495       8.78368997      -0.30794072       1.68004275      -0.50103689
O        8.07818996       9.92153003       3.38133001       0.29248967      -0.59707541      -0.16302425
O        6.17823996       3.70216995       6.42413003       0.65499512      -0.20212445       0.53192377
O        9.09505001       1.90713005       2.73923999       0.80034663       0.63780082       1.71810517
O        9.19582003       0.87754197      10.79950004       2.76088012       0.63439526      -2.53278366
O        1.06584998       6.28749003      10.52879995       3.00266091      -0.63963452      -1.15677163
O        5.95676005       6.18450000       2.89189998      -0.53067266       0.62268250      -2.63429593
O        9.73387004       3.73582003       0.78266702       0.41066046       1.25581889      -0.50840891
O        6.10119001       0.95331600       2.87744999       2.91640137       3.65588420       2.87894420
O        8.85305995       7.00751998       1.76797000       0.12199957       0.40916391       0.84908853
O        7.75464997       4.36251996       9.29880001       5.04418339      -2.40377351      -0.15287927
O        2.86664999      10.27819997       6.91073996      -0.33454676       0.22459351       0.14252538
O       10.83909996       3.70640003       9.06344999      -3.15575701      -0.42982436      -1.08603106
O        7.66987002       1.27011006       8.73152005      -0.18512185      -1.42748074       0.02397142
O        9.41835004       9.00670003      10.75659998      -2.77783216       1.79993184       2.06878888
O        4.93876995       2.92454005       8.44145997      -0.57360914       0.85893191       2.00979691
O        7.64012999       9.50088006       6.44730997       1.98700116       0.27312483      -1.93759415
O        0.74777105       6.91048001       5.26083005       0.63822018      -0.38009459      -1.57755542
O        5.89890003       9.81146995       9.64883996       1.58656208      -0.88449259      -1.55386547
O        3.52710999       0.65908601       9.05389003      -0.03216222       0.02515817       1.47932510
O        3.39960005       2.05134003       4.25392001       0.99105036       0.70110012       4.20703412
O        9.47130005       7.91761997       8.12282998      -0.78989130      -1.33849255      -0.05198986
O        9.01941999       7.23608000       4.57597006       0.90672237      -0.51680427      -1.25705755
O        0.73238195       2.17935995      10.72080001      -0.12805195      -2.16939359       0.07208358
O        2.66954997       0.19802798       2.65787005       0.85203389       1.71181328      -2.04119760
O        9.03764000       3.64561004       6.78830999       0.53576807       0.99006401       1.13886909
O        2.41678001       3.87456000       9.01255997      -0.73765210       1.73855801       1.25459156
O        8.82890998       4.33560003       3.93110003      -2.26767641      -0.86397876      -0.01242300
O        3.59075001       4.30454001       2.97834999      -0.73873675      -0.94675255      -0.42713097
O        5.05309999       7.08251999       4.88859001      -0.67974268       0.39664838      -0.69825013
O        4.93469999       4.45703005      10.74619996       0.37840940      -3.12771892       1.47666995
O        0.58167704       5.90616997       1.67093997       0.29681289       1.02855888       3.76319294
O       10.79569997      10.87739999       1.96626003      -1.90542240       0.16037224      -0.92764420
O        5.73835003       3.57679001       3.87519001      -0.12450110       1.59379695       1.33551301
O        1.07521999       7.77279997       8.53948995       0.15386631       1.19833519       0.48800828
O       10.98929997       0.54233498       4.40246995       0.25651830       1.82445065       2.94143664
O        4.17980002       6.72071000       1.11412000       0.14086796      -0.29539966      -0.34455204
O        3.96213000       9.68224997       0.21536697      -1.53388763       1.79588021       0.16262205
O        9.67946002       5.98517997      10.23850000      -1.57498538      -1.23046368      -0.20801645
O        0.23271104       5.71928996       7.40482999      -1.37823305      -1.46517873       2.27456284
O        6.95958997       6.15206997       6.11914995       0.09032392       0.55681612       2.88991391
O        4.47798004       6.10964002       9.07195002       2.02268015      -0.16528919      -4.04691121
O        5.69806996       8.90215998       1.49380004       2.37978941      -1.84036262      -3.39298007
O        4.27947003       1.75202002       0.72102405      -0.66222695      -0.49419044       1.94193153
O        5.45644995       1.13698996       6.58264996      -0.25013432      -0.72626857      -1.85114372
O        1.18901996       9.17341002      11.02420003      -1.58342405      -2.54905913       2.26561834
O        3.35948000       7.88093004       9.87167995      -1.01012854       1.21515512       1.39930723
96
Lattice="11.37880102 0.0 0.0 0.0 11.37880102 0.0 0.0 0.0 11.37880102" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.86936409 stress="0.07060254320370621 -0.011898283405534513 0.021811105371485895 -0.011898283405534513 0.07190502365617843 0.0011090585999892779 0.021811105371485895 0.0011090585999892779 0.05656149735523591" free_energy=-2708.86936409 pbc="T T T" config_type=quench 
Hf       5.52322996       6.57539003       3.31778995       0.53133165      -2.54179908       6.31093487
Hf       9.93068997       6.14009001       1.24602002       1.36691435       0.59810648       0.26941934
Hf       8.35425995       7.81393998       4.80849003      -1.35695389       0.98916503      -1.43061309
Hf       1.48435003       8.04973001       3.07878006       7.83468028      -8.25419086       6.04156835
Hf       6.58724003       0.89828397       4.56924005       0.63632635      -1.62789237      -2.60051486
Hf       3.72860006      11.32648471       2.65648999       1.93685351      -0.69192157       1.61243678
Hf       4.59245997       0.41052302       7.53673998      -0.60522879      -0.72902066       0.09312077
Hf       1.76312997       4.41883005       0.24091698      -0.03574030       0.22135699      -1.91158505
Hf       8.10274999       4.28590995       3.66594997      -1.94899984      -4.02942598       0.70707678
Hf       8.62982004       6.75300003       7.64278005       3.04792592      -3.63469032      -0.41728931
Hf       9.81115999       1.83300002       6.14542997       0.57215758       1.87392684      -1.80361795
Hf       1.43387003       2.54552996       8.35587005       6.96586500       1.33147514      -2.21529773
Hf       7.41241998      10.04840003      10.05459999       0.37877193       2.05826023      -1.55068788
Hf       3.84917996       8.03424995       0.22165995       2.56070111      -0.76576319      -1.32166011
Hf      10.03189997       3.39838998       9.54209003      -0.67241410      -2.46971851      -1.55260014
Hf       9.84340000       9.96932999       7.21117997       4.23305459       0.45864759       1.94731429
Hf       3.44518997       3.44098004       3.31777004       2.69995013      -0.89458669       1.80776339
Hf      11.20120001       4.89668996       4.39674004      -0.74575797      -1.47910047       0.35635906
Hf      10.47419999      10.54720001       3.99172004      -1.23201069       2.32488817      -1.08338594
Hf       1.68177996       1.38188996       5.24334002       1.36533404       1.28610912       1.48628655
Hf      11.26318603       1.11644005       0.48001996       0.54523284       2.78382939      -0.95174405
Hf       7.04804005       3.16447005       7.52229004       1.79644812      -0.09952581      -0.60587455
Hf       4.55620005       8.96670002       5.44458003      -1.85585285       0.95473727      -1.04656254
Hf       2.10669000       9.59420995       8.66286999       2.45336255       2.96026563      -5.16375832
Hf       7.07765998       9.78202002       1.77572004      -0.56015380       0.99642776       2.03140419
Hf       7.30831999       2.44089995      11.33858583      -1.90936509      -1.50907377      -0.45941047
Hf      10.77000000       9.41209998      11.00709997      -0.77925841      -0.00240158      -3.07352172
Hf       0.92694000       6.58874999       9.02136003       2.34606018      -1.83843896       0.22590273
Hf       7.29053004       6.06226004      10.35839998      -0.29483659      -0.26152595       2.63215670
Hf       2.62132005       6.52447001       6.24979997       6.98357536       3.38539206       2.04033466
Hf       4.20706999       4.97791003       9.74716004      -2.51673867      -2.00698836      -2.39907975
Hf       3.99108999       0.43734206      10.83090003      -2.18014130       0.44056732       0.49638112
O        5.97359995      10.65459996       8.90778002      -0.82338590       1.08010801       0.20301009
O        2.51229999       8.22394002       5.03028995      -1.20440142      -1.42998051      -0.96613553
O        1.52928002       3.07957999       3.93614006       0.47886241       0.23497193       1.10532359
O        6.05443006      11.07230004       2.79842005       1.06563309       1.90227052       1.82059920
O        0.31768395       2.38513005       6.68260997       0.60925149       0.19777192      -0.86038881
O        6.75151999       5.00453995       7.16128006       1.19389942       1.11033135       2.00868879
O        8.06806001       6.35590001       0.78160199      -0.31912555      -1.92644419      -2.04635146
O        7.60052999       7.63374995       8.97173002      -0.56094244      -1.23026288       2.22963597
O        2.66163003       0.53997702       8.89570006       2.75595480      -2.04666778       0.52352229
O        4.29214997       9.48191996       3.60337999      -1.48128159       1.24158752      -1.34132017
O        5.67133996      10.93429999       5.75299003      -0.76345429       2.19869468       1.32464176
O        9.04271997       0.28065597       7.11899006      -0.00662305      -0.18212842       0.22038337
O        7.53209003       3.09324001       2.20299004       0.13768476       0.71814821      -1.16874300
O        9.13716004       5.07797998       9.66463005      -2.12793468       1.88112058       0.07570939
O        7.24048004       2.67937003       5.00885001      -0.92717149       1.57726306       2.41233915
O        7.13376998       8.83020004       0.13009304      -0.79970161      -0.37072341      -1.27708064
O        7.67980997       2.41342003       9.25900003       0.97914928       1.37129911       2.19198462
O        3.63630000       9.33848004      10.04680005      -1.08465794      -0.69643605       2.45957430
O        4.30967002       1.58378004       3.84688998      -0.29480075       1.35865652      -1.68101689
O        0.51073100       3.08551995       0.37365900      -1.25524380      -2.57054594       0.19236720
O        5.51161004       2.08012004       8.01294997      -1.04927821      -1.32365493      -1.50193183
O        0.10156399       1.68294003       9.09732001      -5.05013600      -1.02616934       4.14468592
O        0.22529901       9.14228004       3.02705999      -7.74823546       7.65093139      -0.74626578
O        2.51913000       7.74631997       7.90045004      -4.17812321      -0.65220128       1.91779828
O        8.54986996       8.43191003       6.79923005      -2.00118145      -0.31140877      -0.10831714
O        3.06378997       3.94272998       1.61314998      -0.95256369       0.73772459      -2.09212178
O        9.33023997       5.98007995       5.64343004      -0.47437459       2.22650409      -1.19746751
O        0.91160604       4.40432003       8.94131995      -3.60450352       1.01851409       0.99654743
O        5.38652004       1.57589999      11.22160004       1.91228876       2.17712751      -0.35989840
O        9.80839005       3.46980004       4.80246996       0.44340717      -0.55842070       0.54084970
O       10.72759998       7.05709996       8.05084001      -1.64283863      -0.52215924       0.28393346
O        5.27927996       6.43091999      10.55830003      -2.21030199       3.34614939       0.40627688
O        2.71870996       0.83480301       1.01385003      -0.07487991      -0.18241848       0.87029214
O       11.24387802       0.65579296       5.10454004      -1.82805330      -1.94416021      -1.86589658
O        3.01016998       2.01037004       6.80697002      -0.79432186      -2.07410215      -1.60949354
O        9.49133000       9.90542004       9.33792999      -0.55837091      -0.50603825       1.92000575
O        0.72542997      10.32179996       7.02024004      -1.76772864      -1.12393133       2.77357968
O        6.31297997       8.36345004       4.91392999       3.60399375      -2.69740539      -0.46843402
O        1.32516003       5.60143999       5.52277003      -5.13850057      -3.42301019      -2.23401590
O        9.76848004       4.64659996       2.87507995       2.23798946       3.42968009      -3.32033549
O        0.68428605      10.84979999      11.10829995      -1.53842362       0.65340720       0.91277715
O        0.01743278       5.67556002       0.02217046      -1.32928700       0.04338592       0.22728803
O        3.00883002       3.19587998       9.87404004       0.51204215       2.58977181       2.26024038
O        2.27403996       6.24696995      10.77669996       3.32933175       0.40806867      -0.98022966
O        8.43684001       8.95548997       3.09839995      -0.09573593       0.97023544      -0.00642300
O        2.97696004       5.36285998       8.14176005       2.05302832       0.46026407       0.46668489
O        4.38176998       6.32157005       5.27892995      -0.46100211       1.55371038      -0.63780359
O        9.42410006       2.29372005      11.17130005       0.77562427       0.05394606      -0.21648533
O        9.86068998       8.10165000       0.74851801       2.14416547       0.10119438       0.15795542
O       10.60249996       0.37494503       2.03396000      -0.34037083      -1.29487335       1.36364710
O        6.17885998       4.33354002      10.64920004       1.43562776      -1.22429184      -0.93881200
O        2.65095000       7.69402004       1.66421997       0.94094754       1.02619075      -2.70678009
O        3.82295000       9.52775001       7.15975996       0.02183800       3.26618331       1.08368400
O        5.38204999       7.65088005       1.90947000      -1.06419067       3.00973508      -5.05940637
O        4.69273998      10.74549997       0.86761298      -0.01690817      -3.92836266       0.50670239
O       10.02719995       9.20731000       5.36675996       0.47858626       0.76648163      -2.97048158
O        0.69000901       8.82725998       9.67517000      -1.36185674      -3.77668700       1.54770940
O        7.52269001       6.26418995       3.48251004      -0.28308312       0.11846353       1.12989356
O        5.06217995       4.66590000       3.22782005      -0.85666312       0.03101711       0.02951915
O        8.56452995       0.63105203       4.56764997       0.67747484      -1.90495632      -0.48005890
O        7.50058998       0.18355303       0.08466021       0.94186977      -2.34985775      -0.09179246
O        9.28042995       3.26309001       7.46049997      -0.46706608      -0.60327882       1.35203300
O        2.40525005      11.20919999       4.33620004      -0.43509535       0.79628612      -1.67944777
O        0.58090395       6.18487003       2.91097995      -1.31794450       0.74629025       0.48179564
96
Lattice="11.29874474 0.0 0.0 0.0 11.29874474 0.0 0.0 0.0 11.29874474" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.06647778 stress="0.049688549512256125 0.016779090757532544 -0.01061843753624694 0.016779090757532544 0.05670195727524625 0.004506184278481765 -0.01061843753624694 0.004506184278481765 0.057768698942682765" free_energy=-2708.06647778 pbc="T T T" config_type=quench 
Hf       5.52279005       7.24594003       3.17205999      -8.23418710       2.03438473       0.21901143
Hf       8.79157995       5.88648997       2.11312005      -2.22720179       5.81995217      -1.12963873
Hf       8.33843000       8.27511003       4.32708999       4.35162970       2.22344572      -3.42886629
Hf       0.73650201       7.39596001       2.34132995       0.94324369      -1.50005685      -1.10974029
Hf       7.31762005       1.18429002       4.38890000      -2.17675346      -0.74973505       0.05108659
Hf       4.04094001       1.38227996       2.11538003       2.21768479       2.40271013      -1.66635136
Hf       4.63652001       1.01371999       7.09491999       0.33243378      -1.23546100       1.86454039
Hf       0.31528096       3.21016998       1.71301998       1.22094117       1.35338411       1.40781065
Hf       6.81419996       4.78570999       5.22369002      -0.28583785      -1.28124072       3.50983602
Hf       8.67178003       6.80139995       7.31652001       0.01505332      -0.12751864       3.84274887
Hf      10.35189999       1.86736004       6.54106998       1.28600240      -2.90616773       3.46619486
Hf       2.14181999       3.22445995       7.75935002       1.21463824      -0.07712980       1.32855749
Hf       7.16887999       9.41556996       9.82216004       1.16175732      -1.00237259      -0.23938361
Hf       3.63861002       7.79051003       0.74574099      -5.13211984       3.69099004       0.80818536
Hf      10.95970003       4.21573001       9.13375995      -1.94242946       0.27743131       0.36363071
Hf      11.14320001       9.57862000       8.38344997      -1.33609867       3.56645942       0.89790874
Hf       3.29249998       4.75189997       3.87687998      -2.50870662       2.34127381      -4.99141584
Hf      10.71960001       4.90899998       4.60716000      -1.30800726       1.13588450       5.93559551
Hf      10.41149996       0.01843130       3.64112998      -1.52214504      -1.09900439       0.56846388
Hf       1.96317995       1.89229998       4.57692998       2.52396878      -5.83855975       2.74517578
Hf       1.65403002      10.37140004      10.96950000       3.05758908       0.72187747       1.18201438
Hf       7.50927004       3.07936000       8.63753998      -2.47157157       0.89867473      -0.26082115
Hf       2.96377000       9.29461001       4.11692995       5.80147519       0.56643891       0.76560956
Hf       3.41746997       9.28934999       7.74322998      -0.41834471       7.59769549       1.71547565
Hf       7.18516001      10.48369996       1.97142995      -0.92739435      -0.37075893      -2.28976330
Hf       7.64481995       2.75018995       0.87675005       1.49757096      -4.22084277       0.83355976
Hf       9.62497999       8.17842001      10.82630004       1.17175911       0.88830288      -0.52295131
Hf       1.63205001       6.35796004       6.70620001      -4.56682043       4.27351665       5.07624984
Hf       6.15276003       5.81392006      10.90139998       4.78791877      -0.23744691      -2.14064775
Hf       4.83139003       5.99079999       7.95329003       5.96261644      -5.38558535       0.88182406
Hf       2.43690999       4.61944998      10.98740003      -0.05627212      -1.72125100       1.91542442
Hf       4.89229004       0.31667105      10.46689997      -1.16465963      -3.07147062      -1.06439550
O        5.66614005       9.69846002       8.71654001      -1.63078061       0.89071560      -0.99157435
O        1.68826002       8.01736002       3.87636996      -1.37889501       0.54170781       1.37535608
O        1.31498000       3.20296997       3.61073997      -3.41112402       4.24104248      -4.67379267
O        5.59758005       0.46357597       3.03654996       3.19333635      -0.84888867      -1.19020408
O        0.61074495       0.34622201       4.85921997      -0.16623113       0.94297733      -1.28125857
O        6.68552003       6.29528997       6.62211000       0.44440474      -1.04692576      -0.85220302
O        6.51065003       4.01078005       0.26488303      -1.64661298       1.87130779       0.37040273
O        7.59655002       7.44044001       9.24914002       0.25609346       1.19288048      -0.25634151
O        3.62280997       0.05660569       8.72700005       2.59937658       1.43738663      -1.68225022
O        4.15928996       8.81642995       2.63492004      -0.11834710       0.80792138      -2.27696247
O        5.88504001       0.79291901       5.75490005       2.45548346       0.24925128      -1.44014175
O       10.52130003      11.24195736       7.22619999       0.57048849       0.09759368       0.31409264
O        7.18498997       2.74489004       3.17655000       0.61519746       0.98317722      -0.69165017
O        9.45319004       5.07598006       8.40147000      -0.36856288       1.55513205      -1.09160682
O        6.27023998       3.37316996       6.85188998       0.72484957       1.87142801      -2.96984516
O        5.32802003       7.17198997       0.89012200       5.17091368      -1.08761145       0.71762506
O        8.82853995       2.90544001      10.13209997      -1.32133901       0.10533797       2.73945805
O        3.59144996       9.55630001      10.53529997      -1.68621675      -2.44281208       0.38179596
O        3.71676005       2.92898998       3.56526004       0.88687586      -0.60884532       0.95089430
O        0.34328705       2.60123995       8.26823000      -0.44624185       0.37653010      -0.14991063
O        6.09685995       1.56802997       8.89655003      -1.10667579      -0.59948423      -0.03723306
O        0.31056103       3.41218995       5.83678002       0.58217671       0.55504283       0.22112017
O       10.49269997       7.54746997       1.32428000      -3.30161631      -0.82341919      -2.79983669
O        3.97420997       7.54574996       7.96134005      -1.58676744       0.25615184      -0.77173621
O        8.44489005       8.49030005       6.16912999       0.26886796      -2.16301120       1.92005702
O        2.84543995       3.35794005       1.34602003      -2.64825325       2.11284706      -3.36613167
O        9.71079995       6.80058000       3.51900004      -0.03589414       0.21542251       2.22764036
O        0.21071899       3.96132996      11.02300000       2.35331055       0.44485692       1.83553710
O        5.49102001       1.68430004       0.39520297       1.64307637       0.39516137       1.32559576
O        8.88642997       4.78966998       5.33678006      -2.33870043       0.24044967      -0.66371201
O       10.90290000       6.56694004       6.10438999       2.00014663      -2.45061036      -0.23899326
O        1.80939996       6.30187996       0.98550996       0.95706025      -0.02261671      -2.62678799
O        3.16861997       0.40580097       0.60046196      -0.01514584       0.47567144      -0.97616854
O       11.29810003       1.42307001       2.09187005      -0.64363236      -0.56376885       0.28790736
O        2.95091000       1.93002005       6.36902004       0.11209753       1.35049357       1.48899784
O        8.92419998       9.96850002       9.27272004       0.60607196      -0.96991434      -0.58297370
O        1.47997998       8.59543001       7.50187004       1.10324442      -1.65645137      -1.22090600
O        7.03312003       8.56005002       2.76211995      -0.06968194       2.29979670       0.23368855
O        2.41197004       6.02431997       5.16799997       0.53439912      -2.46573060      -1.57907313
O        7.17657997       6.53398002       3.65408003       3.64073507      -4.89353158       1.92469514
O        1.40027999      10.71360004       9.10270998      -1.63377305      -1.56568320      -1.35989248
O        9.53430000       4.28595002       1.96263998       2.38670171      -6.11538305      -0.42960705
O        2.64798997       3.17302005       9.64389002       0.35540161       0.64452041       0.08543423
O        1.42040994       5.32331997       8.56846002      -2.19915189      -1.68539408      -0.39872206
O        8.14019003      10.68329997       3.95843997      -0.54931107       0.49281405      -0.29809271
O        6.70475004       5.04421002       8.90330001      -2.28023184      -0.19724039       2.01507137
O        4.30647995       7.79156003       4.79680999       0.50851626       1.33101038      -0.37711252
O        8.50930002       0.58706504       1.54066000      -1.37423310       1.24442054       0.51966436
O        8.05058996       6.20302996       0.29125531       0.51692805       0.74783921       1.15091280
O       11.14957171       9.56781998      10.80990003      -0.81296308      -1.22973152      -1.05035569
O        4.37358003       6.09597006      10.14990001      -2.92784176      -1.16066117      -0.88313845
O        1.93485004       9.19099001       1.23490003      -0.77089112      -3.14384286       1.87625155
O        3.76097000      10.40749998       6.03023995      -1.02776525      -1.38613825       1.51695051
O        3.72913002       6.29930001       2.46658004       0.57370902      -1.67848260       0.89782866
O        6.00183005      10.07699995       0.31490404      -0.46387797       2.69347238      -1.27149173
O       10.19970002       9.30865005       3.76902996      -0.03795613       1.71348683      -0.43913469
O       10.38410005       7.71447005       8.90813000      -0.70411507       0.18571998      -0.84066894
O        4.95205000       5.07426999       4.46329997       5.07153155       0.94281253       1.58472714
O        3.53715995       4.66200004       7.47947005      -0.35044002       0.86652591      -1.32337763
O        9.45464995       1.48357004       4.92662003      -1.93130189      -0.98187152      -3.57524934
O        8.27667005       9.23723995       0.32761998      -0.18192957      -0.22571562       1.65860248
O        8.89153000       2.70132999       7.39451999       0.65083651      -0.90853696      -0.69563435
O        3.12091001       0.72385521       3.55735995      -3.16203161      -4.52184163       1.67950331
O        0.43097898       5.33109001       3.17461000       2.27896953       2.10341863      -4.48096804
96
Lattice="11.33586615 0.0 0.0 0.0 11.33586615 0.0 0.0 0.0 11.33586615" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.36396026 stress="0.05038960474263338 0.005389547162215088 -0.008172000271394798 0.005389547162215088 0.0430321269171774 -0.00991035592072971 -0.008172000271394798 -0.00991035592072971 0.03668180908834792" free_energy=-2703.36396026 pbc="T T T" config_type=quench 
Hf       7.85844003       9.85692999       2.97918998      -1.51360205      -0.88662845       0.83011004
Hf       8.18882997       5.60206999       1.93116002       0.91091090      -3.61644112       2.95019635
Hf      10.21309996       7.16116002       5.76924999       0.61232094       2.85654718       0.39679794
Hf      11.05849995       7.75861004       2.19027003      -1.50427754       2.12566329      -1.02740889
Hf       7.22643001      10.53040003       6.39201005       1.14941859      -0.18118310      -0.98238109
Hf       2.25556995       1.52834002       1.45051000       2.19891608      -2.68328184      -1.62367354
Hf       5.99672999       3.41275999       7.78457995       3.54780967      -1.85614956       0.93730095
Hf      10.29690001       3.54576995      10.72599995       2.82080080       2.63482100      -2.50777225
Hf       4.88999997       4.88381002       4.86079005       0.88539211       5.47897096      -3.48947237
Hf       0.69050796       3.03271000       7.56722004       1.23069314       1.21728562       3.08435890
Hf      10.79589996       9.71933003       7.22781004       5.66095343       4.63401998       1.61560869
Hf       2.19737003       8.42296004       9.70057994       2.29508411      -2.77194021       1.04599074
Hf       7.92569005       8.90289001      11.08609995      -8.13935763       0.93677370      -0.97779562
Hf       4.61459997      10.18789999       1.32707999       1.61176712      -4.02306125      -3.09166430
Hf       6.84952005       5.77152997       9.99075998      -0.21596064       2.18342253       0.47149813
Hf       1.56869003      10.19280003       4.59426003      -4.53900871       0.66726424      -2.24020882
Hf       2.02236999       6.00292005       4.33203004       0.15426272       3.29837439       0.45142662
Hf      10.46240003       4.50565005       4.53604004      -2.56810507       2.19311234      -1.56480356
Hf      10.02010004       1.21918998       4.39689999       1.81579623      -6.49943009       3.14129667
Hf       2.79976997       0.27312602       7.12183000      -1.00587695       0.54359591       0.50171367
Hf      10.56010000       6.48945996       9.87511998       4.74301812       4.12612069       1.87319409
Hf       8.53427995       0.80510405       9.08903003      -0.43616640       1.79207437       0.25681481
Hf       1.60938001       2.64442995       4.43641999       3.71080512      -2.77728163       0.17176280
Hf       4.37059999       0.49629499       3.79549001      -0.12154103       0.02896613       0.71851075
Hf       5.96402998       2.76765002       0.51832795       0.01349059      -2.96729537      -2.11873044
Hf       7.16292003       2.45390997       4.27265005       3.03771849       2.03326020       4.81466317
Hf      10.86529995      10.58900000      10.81179999       3.82268135      -0.19429408       2.05882581
Hf       4.59770001       8.59669001       4.28384003       4.07180306      -2.13501019       1.47844148
Hf       3.27447002       7.06573005       1.53419000       1.68141312      -2.53341310      -3.07739902
Hf       4.88826002       7.31799003       7.20640996      -1.00433521       2.15588765       1.77151978
Hf       2.83831996       4.43321002      10.31980005      -1.50870653       0.42404949       0.54687926
Hf       4.79302004      10.54679997       8.93463995       1.22482481       2.07210130      -0.72223856
O        5.73682998       3.97316996       9.55875998      -0.06196275       1.17957296       0.41525249
O        3.55654004       9.96556999       4.98022995       0.33404087       1.85034955      -0.90292392
O        9.56832995       4.63203997       0.76978206      -2.11628040       1.01842036       1.00001597
O        3.13445994       2.28366000       3.01403995      -0.09278914       0.77452877       2.03334415
O        9.16845002       2.94287995       4.20400005      -0.01305037       0.37803739      -0.43775100
O        3.18254998       7.18442995       5.36998004       0.06226399      -0.03652878       0.15095687
O        6.28965001       2.29414001       2.83014000      -3.53234643      -0.69308387      -6.32226894
O       10.55360002       3.61941000       8.60888004       1.03765430      -0.03365460       0.03636344
O        7.40259005       1.97797001      10.63070001      -2.45296719      -0.46069554       1.25280556
O        2.80976004      11.09629996       2.52621001      -0.78937329      -0.85764265       0.55040386
O        7.18329999      10.78441016       8.41733995      -0.41220040       0.92028603       1.23269767
O        3.91934001       8.59892000       2.51527000      -0.69311408      -1.31610529       0.70400255
O        9.22081004       5.60962999       5.76398006       0.52426257      -0.72747282       0.11703714
O        5.97284996       5.70824999       7.53639997      -0.15547230      -2.48020628       1.18295297
O        5.87984995       3.37305000       5.53112005      -0.60248724      -1.20818091       1.98343904
O        9.10017001       8.40739998       2.71144997       0.09622822      -0.09300741      -0.11701888
O        3.80979995       2.86131001       0.15214898      -0.67866937      -0.00986864       0.39779319
O        4.43012995       5.81289999       3.18798994      -1.38436202       0.18892657      -0.18660934
O        0.77780796       0.93443698       3.76075000      -1.90286013       1.94554811      -1.14085923
O        3.33635002       8.64634995       0.31004399      -1.90626636       0.25590025      -2.45678650
O       10.57509996      10.94630412       8.71980001      -2.09522227       1.90512203       0.27211037
O       11.04349999      10.92159998       5.46638999      -0.59810460       0.41055880      -1.35900104
O        6.96176996       9.93338996       1.07408998      -0.51538118       0.32927405       3.31917004
O        6.22156998       7.84331005       9.94154997       2.46732157      -2.60185830      -0.02610417
O       10.05379998       6.00267996       3.14068005      -0.19897837      -0.18026767      -0.04908835
O        0.50000204       9.13142005       9.82319003      -1.78325020       0.31424914       0.26857788
O        7.26250006       9.22232995       4.87426998       0.01812462       0.87374610      -0.95749061
O        1.26468999       6.26869000       9.35070002      -1.77845385       1.98268377       0.89475563
O        2.73969997      10.32520000       8.62958001       1.91394764      -1.68669028       2.40101807
O        3.80968999       5.97645998      11.16179996      -0.91222264      -0.14013849       1.44000668
O        1.10465000       1.17284000       7.09223999       0.10763375       1.91930302       2.16765944
O        2.59936002       3.79893997       8.54618998      -1.37317991      -1.26451999      -2.64640663
O        3.35682996       7.42162002       8.53802997       2.20183304       0.38955994      -2.24948379
O        0.89165395       4.21955002      10.70349996      -0.24205639      -1.82336061       1.59707671
O        7.94954004       2.61095003       8.00387998      -4.38056841       0.62096856       0.09505192
O        5.66161004       9.99896001       3.16896995      -0.97960791       1.00861426       0.09847399
O        0.42439998       5.86326002       5.37624004      -1.52488063       0.16669268       1.14162046
O       10.92890005       7.78231005       7.53069996      -0.24058929      -2.81530728      -0.61357213
O       11.26232154       3.05706999       5.72430996       0.94407995      -0.36133841      -0.37270944
O        7.16181002       4.70449996       3.68314001      -0.35852190      -0.70712973      -0.80105944
O        5.33538002       9.38323997       7.34880000       0.15511448      -1.77228161      -1.05410508
O        0.83690603       3.99184002       3.41541995      -2.14780508       1.15429430      -0.96474748
O        4.32834997       1.22975999       8.41570996       0.51521557      -2.02928575      -2.02427282
O        6.66033000       4.48609999       0.51971500       1.45314849       2.33590326       0.21745224
O        0.45598102       8.43289003       4.12442000       0.49177460       0.33781186       0.48431801
O        4.78428995       0.57711303       1.76232998       0.70523635       5.62939822       0.00319002
O        9.23602005       9.32788002       6.55549999      -5.69514476      -2.17203392      -2.30804788
O        8.52280998       0.36842699       3.42206005       0.96864516       1.11010253       0.82402960
O        5.09667004      10.77409996      10.71710005      -0.50305034      -0.84193880       1.96758788
O        7.49692996       6.97260002       1.02746001      -0.93693668       2.22536809      -2.63411813
O        0.13313385       6.87604995       0.44090398      -1.33616401       0.45182836       0.07738342
O        9.01203003      10.52530003      10.67470006      -3.47151451       2.04347680      -0.77317049
O        2.87552994       1.03966998       5.31508996       1.37725854       0.54112401      -2.01776124
O        1.68086001       6.70160004       2.58355000      -0.41591519       0.73215534      -1.85454387
O        9.36430000       8.09211995      10.66359998       7.53734210      -5.30239439      -2.58816189
O       10.88258613       9.80182997       1.38445001       0.65999750      -1.96736275      -0.79110715
O        5.76916995       0.24040005       5.26858003       0.92077336       1.89719362      -0.12747524
O        2.79730997       4.39949001       4.84230000       3.70503944      -3.56589696       2.54841200
O        5.59771997       7.13770997       5.36147995      -0.38250405      -1.35772600      -0.28576494
O        8.67352995       0.62147900       6.48740001      -0.63345294       0.15547415      -1.89838568
O        1.06131004       0.54702503       0.27454901      -0.07565530       1.05711176       0.19487518
O        1.71950001       9.97290996       6.42196995      -0.57433252      -0.45427449       1.98968277
O        9.87017006       1.87352995      10.44430005      -0.24249192      -5.85415836      -0.18369150
O        8.79953003       5.86566005       9.28494996      -2.64969252      -1.56607502       1.39160737
96
Lattice="11.09085062 0.0 0.0 0.0 11.09085062 0.0 0.0 0.0 11.09085062" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.48559831 stress="0.06855443762820385 -0.0037433825348202215 0.00587088374520363 -0.0037433825348202215 0.06599053288345175 -0.0030925463308320925 0.00587088374520363 -0.0030925463308320925 0.055669559081110764" free_energy=-2704.48559831 pbc="T T T" config_type=quench 
Hf       8.94693995       8.80100998       9.91818005      -2.20426063       3.53872778       2.32870349
Hf       8.44118995       7.01888995       1.73269997       0.26907375      -2.88367880      -0.76668568
Hf       8.78074001       5.47583000       5.40027003      -1.82270404       0.52825693      -1.84256046
Hf       0.66249499       7.42058005       2.34953005      -1.58651425       2.55658877      -2.43352633
Hf       6.68118997      10.67970003       7.09234000       4.00743605      -2.68843714       3.98606945
Hf       2.30268995       1.91197004       2.05764004      -1.40976801      -1.29571998      -3.46131259
Hf       4.75648996       2.68065005       7.52619001      -2.25698746       1.84273970       1.14705037
Hf      10.91150003       4.91984000       0.53210896      -1.96474853      -0.25644029      -0.85048050
Hf       5.06405001       5.24437005       5.13371996       1.09554825      -2.02962715      -6.71817772
Hf       1.78505999       2.77727000       9.92130001       0.31561560      -0.82453878       0.44579363
Hf      10.98099996       0.62741297       7.98680002       0.69166802      -1.51056432       1.21161247
Hf       2.05133001       6.39646998       9.39178998       1.22374090       3.20973298      -2.22694905
Hf       5.25936998       7.88031998      10.42189998      -0.71238574       3.75730373       3.78027103
Hf       2.50071997      10.05030003      10.94360006      -0.87839406      -1.77224855       0.77965508
Hf       7.06740000       6.21132996       9.03885005       1.18470646      -7.28163262      -6.28876869
Hf       0.57440902       9.44687003       4.92446001      -0.95254194       1.51761324       0.46698029
Hf       1.10656999       6.07307996       5.48117002       1.84456392      -0.53132471       2.14037571
Hf      10.97319999       2.85244001       4.71700997      -0.80543325      -4.41333006       2.96582597
Hf       8.50124003      10.04539998       2.84936995      -0.79695130       2.59720970      -2.45275456
Hf       2.74073995      10.98370003       7.14739997      -1.04409951      -0.88155039      -1.76151725
Hf       9.85656006       7.69243997       7.20733005      -1.96849144      -3.25721442      -0.41060160
Hf       8.93475998       3.12847997       8.42710003      -0.62656092       0.39522047      -0.93646703
Hf       2.75037003       3.05614999       4.76192004       4.31379702      -0.14476270      -4.47490189
Hf       5.08747998       0.66156702       3.98188998       1.15141141      -0.43466684      -2.13806692
Hf       6.79340997       3.72034998       2.55849997       1.76478861      -0.01479007       2.13255086
Hf       8.28456995       1.48421002       5.08637999       0.24729999      -2.70623345       1.57337403
Hf       9.52589001       1.76088005       0.03368746       0.47974571      -0.75647532       1.75749924
Hf       5.12207002       8.18383996       3.48912005       2.19132790       5.43315351      -4.01660731
Hf       3.35345998       5.33885999       1.70299002       1.26030152      -1.07832706       0.99131258
Hf       4.17165998       8.08182998       6.77789997      -1.67906156      -1.64075813       4.44604283
Hf       5.19337997       3.69194997      11.01249997      -1.86014565       0.30751079      -6.37509478
Hf       6.13829006       0.13064900       0.32626000       0.00526144      -2.71838156       2.13000313
O        6.60161999       4.15454003       9.50242997      -0.56409455      -0.02896075      -0.51182158
O        4.11690002      10.04709998       3.90141998       1.23726561      -2.01857809       0.33630654
O        0.99745698       7.93101005       9.43751001      -1.23262063      -1.44457495       0.47263378
O        4.08137003       1.34353999       2.37703003      -0.62855616       0.16244263       1.64996741
O        9.48233003       0.09411297       4.44633000      -1.01941917       0.77122965      -0.16490953
O        2.53332995       6.64204004       7.42155005       1.72559740      -0.01384159      -0.06151081
O        6.67321997      11.06070003       5.24385998       1.09595904       1.00431829      -0.28487109
O        1.05546002       4.72677003       9.99119999       0.42022008      -1.21736884      -0.58147554
O        6.05688998       2.17552004       0.58612395       1.16168563      -1.24893727       0.89922779
O        1.53913002       0.56254003       0.46924302       1.18154721       0.75497603       0.32801916
O        6.69065002       9.53228998      10.21559995      -0.65159899       0.80939181       0.59864055
O        3.49499998       8.47334998       9.78498004      -0.18574508       0.12734984       0.04390282
O        9.16531004       3.05104997       4.32298998       0.80315931       2.63400148      -0.05907033
O        5.21485996       5.24700002       6.84642002       1.02923767      -2.94762267       5.96655585
O        7.04245003       5.07062999       3.99751999       0.06478203       0.28553616       2.50803401
O       10.32170002       9.07320995       3.32628995       1.77693713      -0.91699123       0.13242569
O        8.12189002       4.91697002       1.65811999      -1.31865320      -0.87508861      -0.74283322
O        3.21724005       5.29111000       4.61574995      -2.64668077      -0.63389238       0.07000768
O        2.17677996       3.74138001       2.81480997       2.82404289       0.77246052      -1.70152334
O        1.75002000       8.85714998       1.47343004      -0.40391664      -0.17386444      -0.89841609
O       10.47170000       2.78559002       6.85991004       0.31544399      -1.13239554      -0.74067957
O        1.04332996       0.09615047       6.02520996       0.50327360      -0.30049393       0.27069841
O        7.19639004       7.84291997       3.11939002       0.45880566       1.30612798       0.35724594
O        5.66201000       7.25106005       8.40526003      -2.07936099       2.22801017      -0.50336994
O       10.05500000       5.99867000       2.55609004       2.07841295       0.39199886       0.59488795
O        8.15024001       1.56907000       9.86005002       0.89206331       1.51580874       0.75903881
O        8.14757000       9.53867998       8.17233997      -1.12432949      -1.88547242      -2.69326096
O        0.16576496       5.84422003       7.18552999      -1.48201833       2.06278902      -0.53831984
O        4.25374004      11.00030004       0.15455599      -0.13536986      -0.30991562      -1.23441788
O        3.97585002       5.57742996      10.68099999      -0.60873394       1.20073836       1.08333868
O        1.76773996       1.57684002       8.08101003       1.80000823       3.37545554      -0.35373146
O        3.83321003       3.11422002       9.29095995       1.23508583      -1.16457538      -3.05341532
O        1.53647997      10.59189998       8.59478005       0.12069941      -2.66155431       1.71687424
O        3.07086999       2.98150003       0.45598901      -0.02239602       0.92186879      -0.07777745
O        8.48186997       4.75737002       7.16453001      -0.29431777      -3.18872904       1.79494345
O        5.20877995       8.63744001       1.16895004      -0.20668203      -0.84069775      -0.25937217
O       10.29530002       6.73220999       4.99659002       0.47551310       0.12785547       1.82706191
O        8.08272002       6.98541000       6.31165003       1.37565750       1.38001658       0.21078659
O        1.26469003       1.56360997       3.87385001       0.22785925       1.76183367       0.26759237
O        7.18187000       1.99628002       3.68852001      -2.68905405       0.87749271      -1.10050641
O        4.87123002       9.95457002       6.94638995      -1.54010735      -1.58647098       0.50054184
O        0.69657496       4.43384004       4.38088001       0.39505432       2.05810265       1.88143605
O        5.79531005       0.92507199       8.02562000      -2.99849542       5.19979988       0.58838184
O        9.54432001       4.03283004      10.13200000       0.30225390      -1.16206615       0.38433653
O        1.45818999       7.63751997       4.16458003      -0.24226623       0.65256896       0.60495699
O        5.31179000       4.63602003       1.56273002      -0.15157938      -0.04337954       1.75806464
O       10.45580005       9.33349003       6.41997005       0.74656400      -0.78370991      -0.39089630
O        8.61529002       0.97689399       1.84466998       2.31713092      -0.91179107      -3.38282773
O        8.61280002       9.16977000       0.97632403      -0.24579040      -0.33527068       1.33831445
O        4.18929000       6.84699996       2.70186996      -2.25845645      -2.93529840      -1.22560032
O       10.09449995       7.13268996       0.59285499       0.64557991       0.14941373      -1.77986587
O        6.54670997      10.84139998       2.68751995      -0.05862725      -1.47547237      -1.70924228
O        3.97810002       1.27164000       5.56427998      -1.23947975       0.64373063       2.59252402
O        1.70378002       5.97241995       0.99072295      -3.26405272       1.11177216       1.24459358
O        8.78254005       7.00676000       8.96408996       3.73451285       1.93174519      -1.27543137
O        9.83518000      10.40419998       9.45479000       2.79466265       1.15023715       0.45948441
O        5.04416001       3.19408002       4.17505999      -1.67409841       1.29586546       1.04882406
O        3.04581997       3.55975003       6.42364999       1.49436030       0.09813459       5.52506805
O        4.90803002       7.25432997       5.24218005       0.86059550       1.36611384      -0.83838781
O        8.52107003       1.17870000       7.44032997      -0.16238207       0.96252510      -2.34411902
O        0.04124942       1.70995995       9.70488003      -2.51522233       0.34634559      -0.66694616
O        2.50770000       9.00854996       6.45685001      -1.00762456       1.57079767      -1.36682728
O        0.26517802       3.00290004       0.83844601      -0.74443922       0.92782987       0.25995246
O        6.95919001       6.67902004      10.73480004      -0.17504023       1.73697387       5.33811034
96
Lattice="11.2903643 0.0 0.0 0.0 11.2903643 0.0 0.0 0.0 11.2903643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.38356855 stress="0.07722948479189294 -0.009859131143801547 0.011043257241617591 -0.009859131143801547 0.07359003436283322 -0.011249047499520222 0.011043257241617591 -0.011249047499520222 0.09120097881408307" free_energy=-2710.38356855 pbc="T T T" config_type=quench 
Hf       3.17577998       0.53119595       5.93385001       1.26685886       0.32133494      -0.08857207
Hf       5.06778998       5.28037004      10.44000003      -2.04634080      -1.10496848       0.33823144
Hf       7.98021996       3.72769002       1.11609000      -3.14853753       1.88162775      -3.16598320
Hf       8.04521000       6.91907000       4.07684002       0.90357992       1.62436607       0.41465495
Hf       5.27414996       3.36908005       4.00321995      -1.18148455       0.27282381       2.42785329
Hf       1.53254999       3.07320995      10.33569998       0.08892885      -3.19809187      -5.95258829
Hf       8.70933000       9.38553995       2.12613999      -3.43484673      -0.74223293      -2.36400378
Hf       0.46569298       3.23356000       2.41522005       3.74541056       4.53894000      -1.49867903
Hf       3.38461005       8.94438003       4.50923003      -3.95033950      -1.74404901       1.54127818
Hf       9.49539001       2.80197995       9.29054994      -0.76381315      -0.31171264       2.58984517
Hf       3.14648995       8.72031000       0.68230596      -2.96703451       0.56854394      -0.29457613
Hf       0.53568996       7.62644000       3.19174004      -0.70675840      -2.87821114      -2.05589423
Hf       6.36237003       8.19430005       7.30926002       2.10263205       2.62766160      -2.21926077
Hf       7.18142002       0.41047000      10.74529995       1.15452653      -1.83640300       0.87245955
Hf       8.13549995       6.63731004      10.10130005      -1.68697859      -3.32901236      -0.29371847
Hf       7.12700001       4.78323995       7.19287003       1.67931221      -3.13212367      -2.12997360
Hf      11.26225603       2.50379003       6.11446005       1.77901938       2.81821855      -1.48778588
Hf       2.50416995       5.06953006       4.42995000      -2.48739884      -2.07818669      -1.54810186
Hf       6.63679994      10.08330005       4.33565999       1.44213824      -0.08363333       4.78182642
Hf       7.46317998       0.64905403       7.19152004       1.72041503      -1.28477973       1.56321087
Hf       3.02280999       8.45998999       8.08035002      -3.72285922       4.03363049      -0.31917442
Hf       0.01973567       0.09341794       8.34837999       1.47257009      -1.45846697      -0.48506956
Hf       4.46521003       2.73531995       7.87301998       1.69972032       1.15041376       1.27458104
Hf       4.50590005       0.16506196       2.35963003      -0.58772567      -1.80823658      -2.79386031
Hf       0.79769901       0.17056399       2.80272003      -1.04919275      -3.05662144      -0.53891925
Hf       8.88942001       2.39745997       3.72650001      -1.50627356      -0.29226870       3.47880250
Hf       3.78894995       0.15673295       9.94335000      -2.75853816       1.82063783       2.67319835
Hf       5.48086998       6.55272004       2.11260995      -0.37367714       0.54464428      -1.87141375
Hf       2.37537997       5.73059997       7.45708002      -3.83645395      -1.71227043       5.65012875
Hf      11.24700004       8.14515998       9.40855999       0.10300638       3.16869692      -3.09525883
Hf      10.24249994       5.94420000       6.78636995       1.24558852       0.83953615      -0.90232824
Hf      10.32949999       9.14608002       5.94978003       0.40268765       1.05109730       2.59942661
O        9.89836998       7.21376996      10.46660001      -0.23416284       0.00375615       0.09654637
O        1.49761003       1.19936998       6.55309002      -1.05009355       0.45799210      -1.22174229
O        4.55136003       5.11811001       3.17999004      -0.66634231      -0.33033985       1.45066147
O        2.54144000       6.93896001       3.62760997      -0.76987880       1.49986317       1.05518859
O        9.08849995       3.08278000       5.49946995       1.76040967      -1.12176188      -2.25045602
O        2.90901001       7.54799004       6.41075996       0.20746658      -2.53982417      -2.02924590
O        6.83490000       2.96632001       3.15210995       6.06908223      -1.02391473      -2.46802412
O        9.78556998       3.50270998       2.13655998      -2.29338946      -0.36140256       1.83775701
O        8.52204996       9.09390996       4.73487000       0.89199440      -0.08853282      -1.18277151
O        8.19334997       2.20043995       0.06529398      -1.16532370      -2.12329402      -0.30734111
O        0.71266304       1.47350996       1.57166003       0.56553051       0.44424511      -0.95427686
O        7.23118004       0.74298105       5.21396001       1.36258972      -0.04228271      -2.33393391
O       10.70769999       2.81678004      10.75800003       0.95762315       0.01739242      -1.92565515
O        2.07548994       3.08533005       4.06048999       0.10283441       2.25280551      -1.00385384
O        4.15376996       6.59928997       0.37890496      -1.02004607       0.79871030       2.50560234
O        1.87390997       7.93759996       9.50703003      -1.29958006       0.33280928       3.19001482
O        8.89176005       0.90989701       8.78947996      -1.17428412       1.49565451       0.84788395
O        1.75842998       0.76560299       9.57415994       0.55547976      -0.11942034       0.08208729
O       11.01952032       2.00777000       3.82503000      -1.50989870      -2.49866660       1.93583703
O        0.60389302       6.92113998       7.81192003      -3.18381917      -1.80841084      -1.43194343
O        6.66741004      10.91839997       2.68728001      -0.94323051       1.01631229      -1.46913996
O        6.57006000       2.33960002       7.57286000      -1.07114542       0.39524462       1.19979096
O        5.18316994       0.75159504       0.24732695       1.25936272      -1.83051132      -0.78582545
O        4.79249003       8.17916995       8.35104000       4.35636314      -0.38515136      -0.38916690
O        3.16318004       9.88103001       6.30546998       0.41925094       0.41482383       0.40495088
O        8.33755999       4.50184997      10.41069995      -0.08329385       3.29946326       0.90960904
O        4.59718999      10.50169995       4.56906004       3.09649003      -0.21336012      -2.00548961
O        4.52263000       2.22571005       6.02649998      -1.99043854      -1.32674072      -2.16820199
O        9.65289002       7.72854995       2.30388001       1.21011305      -1.54822527       1.63787758
O        0.83096201       9.71617003       7.39490003      -0.98212101      -0.36574416       0.50961101
O        9.98574995      11.02920000       6.77305996      -0.58169903      -0.83348232      -2.31833075
O        1.70862006       3.87899004       0.57280896      -0.73225601       2.35409912       6.80851955
O        8.21803003      10.23900004       0.38594304      -1.34525044       0.68456382      -0.49511153
O        4.45276003       1.83561001       2.90638003       0.11162313       2.26589846       1.25946389
O        6.64372003      10.82185833       9.13260000      -0.77065482       1.44776480       0.19604928
O        6.29161997       6.89299005      10.96380632       3.72534312      -0.98337615      -0.59620371
O        0.96336896       8.99731999       4.42961998       0.09017511       1.15147906       0.35440161
O        2.76247000      10.96269998       0.85502098       2.69582873      -1.53391066       2.13750998
O        0.67156600       4.51116001       6.16183001      -1.75137094       0.22252203      -0.39301714
O        4.29599005       8.45366998       2.49789996      -0.43844703       0.87027356      -0.56340725
O        3.92391000       0.68902801       7.98902000       0.77742222       1.01924072      -0.24769290
O        3.37999004       4.62860001       6.40226001       2.03120411      -1.70592892      -3.79473792
O       10.12499999      10.40419998       2.48821000       5.38942424       4.34649506       2.39867460
O        0.66535799       5.28300996       3.23119004       1.00315698      -0.24120404       0.18792124
O        3.40678004       5.92341997       9.05531994       1.88485121       0.22084361      -0.49506488
O       10.49589998       6.92873997       4.98342003      -0.35586716       0.95336888       0.22373520
O        1.50258005       4.14910004       8.67238996       0.12452325       0.37412662       0.12012726
O        7.01068002       8.23743997       2.75059005      -1.07704823      -0.70976250       1.50986276
O        6.81313997      10.17660001       6.62371001      -1.50507203      -3.64553117       0.34843960
O        6.02826003       4.15415000       0.68206897      -0.26123028       1.94700639      -0.91164212
O       10.60729997      10.13219997       9.52554996       0.41271585      -2.80997054       1.44126643
O        9.53426002       8.09933002       7.42080002       1.49718704      -0.74107853      -0.58883882
O        3.63021003       2.95693004      10.11130004       1.50820955      -0.73466956      -2.57004682
O        9.35398000       4.26041005       7.94529999      -1.45983987       3.38859586      -2.08576305
O        6.44808004       4.03994999       5.46805000      -0.83421565       1.49643565       1.41655101
O        3.58386003       9.52039003      10.16320004       0.89178219       0.78110898      -0.09519555
O       10.81300002       2.15067000       7.85920001       0.02159152      -0.08321536       1.21279908
O        8.19670005       6.05773996       5.93413994       1.66041139      -1.08481881      -0.23575074
O        7.39994005       6.70103997       8.15942999      -0.24638197      -0.07922703       2.10399926
O        6.34003994       7.61029998       5.39083000      -1.21183096       0.90703762       0.08720012
O        1.16285005       8.81300998       1.34128004       2.15273914      -1.97858347       1.62969021
O        2.58040000      11.25679997       3.74371003      -0.78670762      -0.42818555       0.14776628
O        5.79270995       4.44894999       8.61684002      -1.10703460       0.76211541       0.23869191
O        7.25431005       5.69664995       2.63949998       0.51103413       0.48757547       0.73144819
96
Lattice="11.22116242 0.0 0.0 0.0 11.22116242 0.0 0.0 0.0 11.22116242" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.60707613 stress="0.03714989704460928 0.00044455187446460083 -0.009240264554982577 0.00044455187446460083 0.04931782787502276 0.009687520107645802 -0.009240264554982577 0.009687520107645802 0.049494431038698126" free_energy=-2708.60707613 pbc="T T T" config_type=quench 
Hf       2.64417996       0.72003596       4.95117005      -3.91749754       2.90944156       2.14553318
Hf       5.01004996       5.57204000      10.29749995       0.44349990      -3.49640315       1.00688124
Hf       6.92444995       2.50721995       1.02798000      -6.82709735       0.46134643      -0.46842876
Hf       7.37403996       6.66479001       4.41609004       1.31764057       0.44209335       2.74190534
Hf       4.96300995       2.78069999       4.46118004       1.33391826      -1.42570222       2.57825916
Hf       1.33177996       2.96589001       0.56599498      -0.46037977      -1.92960261       0.50400994
Hf       8.83207999       9.69690003       2.34575000       0.60571433       0.84607224       1.35174828
Hf       9.75556999       4.72406999       1.85215003      -7.02907084      -2.24854334       0.44301462
Hf       2.41980003       7.60604995       4.90043996       1.14454066       1.45380433      -0.29566586
Hf       9.20837000       3.97556000      10.02629994      -0.46434801      -1.43406760      -1.19588914
Hf       3.34569000       8.09442995      11.10050003      -2.37307086       0.64351252       4.06465375
Hf      10.94290003       7.33591000       3.06320005      -0.79014195       5.36485553       3.09544907
Hf       8.31415994       8.93569003       7.26789001      -1.51992111      -0.30352234      -2.03915275
Hf       8.62092004      11.08979997      10.66360003       5.43645215      -1.89727236       5.65180566
Hf       7.77485001       7.29269001      10.71280000       0.12778033       0.29746178       0.75137187
Hf       6.99986996       4.67999001       7.35211998      -1.85347178       1.21202662       0.67099705
Hf       0.35261100       2.98219997       7.14935997      -0.21544624      -1.00050501       0.08831527
Hf       1.32530995       4.37415005       3.79735997       3.70395032      -7.17065582      -3.40874062
Hf       5.56292998      10.04579997       4.96773002       1.71975985      -2.17789261       1.59057213
Hf       8.03821002       1.60369004       6.38052004       1.56427555       1.40127001       0.92046966
Hf       3.64755005       8.90739004       7.98479998       5.59750418      -2.42242517      -3.12509385
Hf       2.56017003       0.15398700       8.69559003       0.35612331       2.02674879       3.46472883
Hf       3.62720002       3.39076003       8.12947005      -0.58726166      -1.07136964      -0.19132641
Hf       4.89400002      11.00240002       1.79779001      -4.34668543       0.70565235      -2.73637894
Hf       1.33271996      10.25819996       1.92260996       3.29483512       1.93746756      -0.92101378
Hf       9.89423000       1.77821997       2.94745005      -0.60960050      -0.82433426      -1.08737731
Hf       5.89539002       0.07755675       9.32743001      -5.54746080      -3.10304891      -1.18786546
Hf       4.65316998       5.42370004       2.65076005      -0.86047029      -0.33086724      -2.72532221
Hf       1.64787001       6.14477003       8.47251995       4.28322965      -2.20577375       1.28294398
Hf       0.20217303       9.23692999       9.68319001       2.85311026      -1.93530066      -0.84102989
Hf      10.71090003       6.25090001       6.13343004      -4.08238633       0.90527165       2.01536367
Hf      10.36099995      10.80400000       5.74258999       0.98784285       1.89961057       2.05781079
O        8.52652998       8.82296998       9.23328996      -0.21107036      -1.45219837       1.26500282
O        1.98728997       1.39585998       7.40758001      -3.25195289       3.22137377       0.72797065
O        3.76849005       4.14462005       4.02039999      -0.24777320      -1.30711770      -0.32396374
O        0.90018398       5.85739999       4.79035003       0.31032145       3.92962843       0.16734874
O        8.90497995       2.00778004       4.71666997       0.16343912      -0.64502151      -2.78749738
O        2.68822998       7.14414999       7.10459999      -0.21669997       1.16809688      -1.25991494
O        8.81071995       0.38256197       1.33163004       0.01983215       0.05483825       2.76768219
O        8.42141002       2.87011997       2.07010002       4.64896899       0.92291796       3.03358598
O        9.63341002      10.49440005       4.11635001      -3.20983303       0.67237917      -3.72783574
O        8.28619995       2.32918005      10.88740005       1.54489856       0.23365985      -3.21562960
O        1.64286997       9.66381005       0.02265699      -2.07269164      -1.17460122      -1.67062050
O        4.42459995       0.34571201       4.33805000       2.01531684       1.72268747       1.31637541
O       10.55180000       3.70756004       0.21067901       2.78070033      -1.54154022       0.10732373
O       11.00889999       3.54592997       2.71474996       0.34585915      -3.16178490       1.94607361
O        3.94479999       6.18554998       0.80864005      -0.08987558       0.95762411      -0.92531568
O        4.02808996       7.47952001       9.47864999       1.69054910      -0.95690552      -1.73085579
O       10.88700002      10.97770000       9.53382994      -1.52262802       0.37256732       1.68772975
O        2.41361997       1.68024003      10.78339996      -1.28042792       1.46361718      -0.80760959
O        0.26316599       0.86459505       1.55689005      -0.25572381       1.47970102       1.36893107
O       11.12739996       6.67121996       8.09635999      -3.10188459      -0.04702023      -3.41230465
O        5.78864995       9.99521003       2.99095001       3.79103365      -2.81780878       3.07362050
O        6.38146003       2.65580004       6.16146005       0.00730915       1.52867604      -1.01920176
O        5.95965003       0.39124995      11.18541135       1.25593129      -0.37086312       2.30333843
O        5.53683999       9.38947003       7.51611996       1.73897455       0.76932904       0.11439475
O        4.15540998       8.88007997       5.27595997      -2.43555292      -0.93188995      -0.37389880
O        9.00783997       5.56044001       0.19971503      -1.80899409       1.82468032      -1.35804667
O        2.75474005       0.30910599       2.55832999       0.36270621       0.10129685       1.69142685
O        1.43246004       2.55701004       4.62459001       1.04334683       0.82925909       0.12601963
O        8.98495004       7.99849002       3.31050998       0.20506795      -0.96568400      -1.16158636
O        1.83464996       9.29461002       8.47528002      -3.73921146       2.64719457       2.11619908
O        9.97827000       1.40311996       6.78434005       2.11358603      -0.37112148       1.03667590
O        2.07706006       4.34563999       1.80250997       0.00145962      -1.70019072       0.70012878
O        8.02686003       9.20138999       0.58940805       1.37999729       0.55574907      -1.15818987
O        5.75726997       1.38893001       2.25931002       0.97707207       2.87324922       2.05000335
O        7.74301995       0.21150601       9.23723005       0.20722908       2.04263823      -7.00236218
O        5.45220000       3.64145998      10.91120003       0.75449520       2.57524079       0.05517819
O        0.01764651       8.10336996       5.16463000      -0.30229551      -2.28860975      -0.16524987
O        3.70530997       9.44967998       1.31000002       0.18196889      -1.29150981      -1.32554665
O       10.66499998       4.24548001       6.02311995      -0.06031313       1.36434944      -0.22247184
O        3.44714996       6.46294003       3.91101004      -1.73221356       0.24633459       0.11406356
O        3.24285995      10.76439995       7.06590998       1.03344347      -1.64097865      -2.25315489
O        2.02536999       4.29518998       7.20736003      -0.60879573      -0.63207274       0.76562117
O       10.78480003       9.46434996       2.09769005      -2.34801180      -2.75342818      -0.81244225
O       11.09590002       5.87197000       1.87340000       5.03368684       4.84114488       0.37454807
O        5.14825002       4.55206001       8.25221004       0.95890468       0.36121511      -0.34668856
O        9.07790996       5.55746999       3.69319998       0.20495404       0.52375110      -0.17453901
O        2.89984001       4.83293995       9.59138003       1.28887267      -1.03380646      -0.52013138
O        5.80417005       6.73147996       3.32259999       2.25328363       0.77247331       0.04546970
O        7.69965004      10.93619999       6.33037995      -0.01892395      -1.20335038       0.12648015
O        8.35641996       3.48745997       8.21310002      -1.05109878      -0.29864806      -1.31666593
O        1.41513995       7.19679003      10.03899994       0.41720512       2.11574293       2.42170931
O       10.18949997       9.63151005       7.29831002      -1.58583467      -1.94990338       0.31938448
O        4.80884004       1.39260001       8.76805002      -3.31629693       3.76397595      -1.88371727
O        8.32509003       6.66504001       6.49316996       2.90915022      -1.05736677       1.38700628
O        3.76338005       2.35914998       6.16667004       1.56556741       0.30533992      -3.11128725
O        4.21242000      10.20480002       9.63219005      -2.61502921      -1.63390164      -0.38103464
O       10.83780005       3.69898999       8.79142998       0.57330814      -0.17572287       0.34303994
O        6.11544005       5.40765995       5.83082996       1.66174886       0.25321882      -2.32339435
O        6.08854000       7.37297002       0.27389096       0.14828947      -0.90380046      -1.63832606
O        7.41141002       8.47660995       5.39682996      -1.84812567       1.32663250      -1.17525816
O        1.70575998       8.54614996       3.17892995      -1.07334474      -1.04006333       0.28247152
O        0.65527201       0.20566203       4.83050003       3.15734659      -0.87152380      -0.04538604
O        7.13843999       5.78648999       9.64431003      -0.66484768      -0.40521650      -2.29884795
O        6.07594997       3.96703999       2.25513003      -1.36224063       1.27371878       1.89162326
96
Lattice="11.30855879 0.0 0.0 0.0 11.30855879 0.0 0.0 0.0 11.30855879" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.82449765 stress="0.041914312952880665 -0.004789027046324505 0.002993878220245717 -0.004789027046324505 0.025985341796594015 -0.007838732170320283 0.002993878220245717 -0.007838732170320283 0.03306081405903386" free_energy=-2705.82449765 pbc="T T T" config_type=quench 
Hf       4.06742997       9.41742997       3.00127997      -0.73753467      -1.31445780      -1.61002108
Hf       5.53360995       7.06776002       0.02831833      -1.82594355      -0.42280222       6.14779240
Hf       5.45529999       3.72584998       9.97895997       3.28682308      -2.99618289       0.57891562
Hf       8.56676004       6.47546996       6.04599996       1.31089701      -2.36095020       0.22103458
Hf       6.43063005       1.84377999       3.79978002       0.71740987       5.06183655       0.36487160
Hf       2.85813996       4.85004998       0.88275899       1.15506014       1.93495843       4.88699593
Hf       7.93522995       9.64446999       4.24698003      -0.47099683       0.88103260       3.03043625
Hf      11.13579997       4.93516000      11.09710005      -4.01110281       1.24593205      -0.22519427
Hf       0.25160797      10.06390002       3.80207995      -0.31247023       1.35794924       0.50068062
Hf      11.11990003       0.50896204       9.23977998      -2.45419038       4.69597897       1.90930081
Hf       1.09688994       7.76571997       1.63617996       1.02729442      -0.64717421       0.94919165
Hf       8.86366003       8.02565997       1.09603999       1.05305422      -1.12211668       0.67562102
Hf       6.90245004       9.01978000       7.98178005      -1.51653980      -1.07106271       0.17149871
Hf       7.15152998      10.23679997       0.01187580      -1.80083888      -0.14345813      -3.44821399
Hf       8.79824001       4.73170003       2.84033000      -5.59684375      -1.35379745       3.12119476
Hf       8.10930995       5.35996002       9.40288004       4.97200003       0.58768164      -0.69651082
Hf      10.87680005       3.93898996       6.85178000       2.87474486       0.05220425      -0.23484927
Hf       2.09032003       4.45146998       4.04486001       2.10765101      -0.51952840      -0.45421054
Hf       3.32288000       8.91250000       6.12858998       6.83523546       2.29127618      -1.02488397
Hf       8.06800001       2.53706001       7.65621004      -0.16637523      -0.39859115       5.56171917
Hf       2.96072001       7.83613000       9.61049003      -0.30729509      -2.06733343       7.11796598
Hf       2.57516002       0.88282503       5.95187000      -0.46878725      -0.86634818      -0.35992492
Hf       4.80692004       4.14320003       6.41430004       3.34388217       1.53543334      -4.30322579
Hf       4.65034999       0.69842699       0.66111395       1.88330956       1.65149137      -0.44863121
Hf       1.00882002       1.46914995       1.01703003      -0.27957973      -1.97171970      -0.73526215
Hf       8.90419002       2.12308002      11.28302768      -0.58765034       3.34651301      -0.70123756
Hf       4.81532004       0.44991101       8.60711994       0.71664060       4.57784168       0.36685775
Hf       5.43845001       6.03959004       3.59192000      -0.93819974      -3.66577136      -1.07680478
Hf       2.46249997       3.45745004       9.05316999       1.92934760      -0.48200644       1.29446648
Hf      10.97620002       8.47768003       9.89813996      -1.99965778      -8.72564512       4.61320255
Hf       1.12949003       6.98906998       6.81552997      -2.35309141      -4.64449067       2.50044930
Hf      10.04260001       1.61270995       4.56917998      -1.27305351       2.12204303       0.48325755
O        7.15927001       8.28263001      11.23372316       3.13045069      -2.16667055       2.57011190
O        0.14702201       9.85205996       8.93926996       1.53960733       5.27547414      -3.01365939
O        1.83197997       6.03183994       2.63064003      -1.11433595       0.50774415      -1.80088634
O        1.53589001       5.84493005       5.32008004       0.10686159      -1.27916530       0.40658151
O        8.85545001       7.95092001       5.00921003      -1.35185903       2.12105589      -1.20215700
O        3.04943995       1.88022002       7.99959001      -1.05419614      -1.62422490      -2.44062933
O        8.33995004       2.04772001       6.00163003       0.69424291      -1.78809440      -3.83424317
O        9.22722997       1.41925998       9.42066999      -0.74467315      -0.30411431      -1.05983040
O        8.08699002       9.14143001       2.44648999      -0.53643286      -0.05549200      -2.35236054
O        7.86674996       0.59943696       0.30291795      -0.84639242      -0.79731682       1.86052061
O        3.60087005       6.49536997      10.93670002       1.26912681       1.57596918      -1.47747920
O        5.44302002       1.66148003       2.21781996      -0.88176545      -0.40168592      -0.72173717
O        1.69088998       8.24858005      11.16510000      -1.46424735       2.43498005      -1.08245544
O        3.08983005       3.63277002       2.43823994      -2.43333033       0.40267287       1.15242767
O        4.50524003       7.72581003       1.97618999       0.33460040       1.59869548       1.52176494
O        3.89999002       3.94577001      11.05810000       0.95064947      -2.49811510      -2.90978742
O        9.31100999       9.41411996      10.96400001       2.37453051      -0.92113715      -0.43737412
O        1.44337005       4.50608003       7.87371999      -1.46766736      -0.84796249      -0.95155271
O       10.92523981       1.30301003       2.93078004       3.63522605      -2.49010777      -2.06509743
O       10.62540005       6.75955995       6.56734001      -1.35462152      -0.33425287       0.39017601
O        7.14751001       0.06403042       3.64502997       0.07985992      -0.89117944       1.36138952
O        6.64695000       4.07610002       3.73321999       1.25071961       1.62833517      -2.82424037
O       10.57410001       1.05607996       0.06904497       1.58552191      -1.30455403       0.79862291
O        6.49043005       5.81698004      10.28819997      -0.18797085      -2.05983925      -0.63877189
O        3.48429995      10.48919999       4.71472000      -1.48787909       1.72387005       1.24389998
O       10.00310001       6.25140002       9.91157000      -2.43316155       0.53245485      -1.79626144
O        2.88407999       0.27695203       0.83785101      -3.76928690       1.30353760       1.30285495
O       10.98549995       3.45328001       4.97645999       0.80420002      -1.62795112       0.23957892
O        4.42172994       8.17630004       4.61140003       0.29395808      -0.74898259       0.12566849
O        5.21941001       8.49929001      10.25009997      -4.23846580       1.59722795      -4.79141026
O       10.58240004       2.18253997       7.65808997       1.38852158       0.04189914      -0.45332349
O        3.98545004       5.24283999       4.77801005      -1.13970429      -1.14827177      -0.64918788
O        5.11241996      10.21059996       1.49676997       1.59776288       0.97805291      -0.16806640
O        6.87145995       3.01189000      11.07580004       1.36874339       0.31888589      -0.78950536
O        7.81268000      10.22300002       8.99588004      -0.36372456       0.77625585       1.15119938
O        5.01532004       5.44410994       1.77616001       0.01102827      -0.06193518       0.70569107
O        9.71038995      10.42849994       4.36919004       1.67126907       1.24656380       0.24096424
O        1.93475995       9.39722000       2.72450005       1.08410883      -0.53514395       0.56262166
O        1.32307005       1.27252000      10.26029995      -0.14003361      -0.24984043      -2.66173200
O        3.47754003       7.74431999       7.90351996       0.61381783      -0.01693644      -6.24044635
O        0.65635203       0.17955696       5.69760995       1.90412514       0.09825893      -1.24436144
O        4.28980000       4.20134999       8.36013005      -2.26081335       0.24032546       0.06376721
O       10.93080000       8.98419999       2.23372002      -1.06021806      -0.47805039       0.85439952
O        8.79625005       2.60043996       3.51044002      -0.92688397      -0.55696720      -0.23321040
O        9.53259000       4.00505999       1.31622996       3.34219250      -1.04412773      -2.08810886
O        1.01617002       3.23440998       0.52247102      -0.02084434       2.43176663       0.63249137
O        4.56122995       1.79102998      10.08030003      -1.54135831       1.74760499       0.99777770
O        6.97676005       4.14148995       8.38841004      -0.06527698      -0.03426457      -0.21785432
O        6.75868998       9.59059002       6.17034005       0.79870105      -0.11680852      -0.66988188
O        6.07434000       1.81356002       7.99637997       1.48246054      -0.64531253      -0.75208998
O        1.73841001       5.25450002      10.62830001      -3.12044836      -1.69652856      -1.62042638
O        0.89304198       6.94494002       8.88382002       1.68887842       4.02577181       0.16055016
O        4.02894005      10.50280000       7.29742000      -1.55430250      -0.60908395      -0.31478541
O        9.32251000       5.40606004       4.52638998       0.07849886       0.75169701       0.82170202
O        5.13833997       2.68766005       5.22386999       0.22542240      -1.72731452       1.16772516
O        5.48964001      11.03840003      10.23399997       1.75791034      -2.19897322       1.82659283
O        9.53214004       3.92047005      10.31239995      -0.48372951       0.30935198      -2.53340132
O        9.19108001       4.65214002       7.22873995      -2.32729342      -0.34147219       1.51808934
O       10.93590005       6.92744998       0.45352297       0.29926858       0.77485607       3.48266874
O        6.30241994       5.32821995       5.75270004      -0.19334082       1.26887547       1.63860593
O        1.56022003       8.52901003       5.87636004      -2.46884827       3.11886095      -2.23267879
O        2.45570002       2.41006003       4.95461999      -0.62612617       1.44612067       0.07674860
O        7.97049004       7.42910002       7.95024003       0.26303612      -2.22378700       0.02003007
O        8.10103005       6.45885994       1.95773996      -0.07926784      -1.02023642       0.19728905
96
Lattice="11.37697054 0.0 0.0 0.0 11.37697054 0.0 0.0 0.0 11.37697054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.38731776 stress="0.08546600230106166 -0.004030107296644932 -0.005049451155990804 -0.004030107296644932 0.09113867355466032 0.010261247921462619 -0.005049451155990804 0.010261247921462619 0.058837638538833434" free_energy=-2707.38731776 pbc="T T T" config_type=quench 
Hf       4.22010997       8.59188997       4.50235998       1.37874489      -0.53215538      -2.41494032
Hf       5.61762005       6.64177005       1.64643001      -1.81430542      -1.12636747       1.82615625
Hf       7.16156006       5.31947004       9.73043996       0.68516700      -1.71249184      -2.35413111
Hf       7.57025998       6.53161003       6.75373002      -0.59834971      -4.06405325      -0.86487430
Hf       5.58761000       1.38896996       4.97060002       1.55769509       1.59002463      -3.09604471
Hf       2.41852004       4.59098999       0.93040103      -0.28728431      -2.21083838      -5.83911960
Hf       7.38468998       9.26832004       4.57994000      -2.59933759       2.27436406       0.08177387
Hf      10.98989995       6.29327001      10.62349995       1.37054843      -2.13452117      -1.39398564
Hf       0.59478006       9.62309005       3.17162998      -0.01725161       1.06936961      -1.53914622
Hf       3.26059004       0.86922899       0.73494502      -2.92351902       0.80227620      -3.03886938
Hf       1.94602000       6.54848003       2.99762001       0.64351088       0.33562659       1.05666901
Hf       8.89198999       8.16353998       1.76832003       3.58368444       2.36725662      -0.52229150
Hf       6.57322995       8.68680997      10.11149998      -2.36989706      -0.60067429      -0.92039869
Hf       6.04212998      10.42719999       1.89614996       1.20628468      -1.72730276       2.01143000
Hf       8.93262000       1.22477002       1.60739005       2.61357086       3.30579236      -1.23726286
Hf       9.56532997       8.75773002       8.02825995       3.17061699       0.51537571       2.92948490
Hf      10.04779998       4.08818000       8.35441995      -4.04573657      -3.16901421      -1.31695686
Hf       1.01682004       4.25606996       5.24686996      -1.24332352       0.09190904       1.39897342
Hf       1.30757001       9.81406001       6.45589003       3.31604713       2.23269811       1.63809637
Hf       7.72863002       0.31287602       7.54143995      -0.63213120       0.51331728       1.21920919
Hf       3.06961997       7.55157000       9.21452006      -0.46618959       0.49089398       2.13090871
Hf      10.65279997       1.34821003       5.46892999      -1.88682527       3.25357354       0.50812433
Hf       4.30424005       4.24723005       4.36137997       1.54758654       0.69833929       1.27967931
Hf       5.94597000       1.90398995       9.64915002      -5.83631160       0.51218657      -2.91585670
Hf       0.50825694       3.04121998       2.62350005      -2.01214144       0.41573054      -2.82816664
Hf       0.25304396       0.87386499       9.34657005      -2.56415194       0.12856079       1.76936023
Hf       3.49836998      11.33214869       8.26116997       0.00781870       2.89562750      -0.33347480
Hf       5.92682996       2.83659003       1.78279995       0.94071617       1.08239718       2.75329490
Hf       4.21930004       4.10936995       7.53245999       0.24860700      -1.81826379      -0.91199850
Hf       1.18342997       9.72501997       0.12912304      -0.96485097       1.18428338      -2.20729563
Hf      10.34749999       7.09067004       5.37137998       0.07903163      -0.74065360      -3.52900854
Hf       8.57846003       4.12797994       4.12388002       0.17327804      -4.87821876      -1.60325914
O        9.26356003       5.14525996      10.14220005      -2.14862502       0.44416910      -0.31134682
O        1.69868000       7.88828999      10.84193357       0.39975877       0.61001046      -1.43877759
O        0.35717498       4.83246005       1.40289003       2.59109453      -0.02679958       1.04082539
O       10.60590000       3.17048000       6.53569004       2.61388792       0.36900439      -0.62461430
O       10.29410002       8.36244003       3.53993995       0.04152690       0.36618982       0.74077014
O        0.54835405      10.99649996       4.99437004      -0.62037737      -1.51618312      -0.70490194
O        9.05756997       2.23860997       4.74128000       0.35635857       1.18277300       0.29677368
O        1.74238998       0.65164295      10.74219998      -0.64265379      -2.06759560      -1.01520841
O        7.92064996      10.12630005       2.98805994       2.86030731      -1.64698695      -2.21578362
O       10.30179995       0.98347300      11.13976958      -2.46822159      -1.28518947       3.54586887
O        5.15756005       8.44155002       2.27360997      -0.02163139      -0.83112521       1.94886299
O        6.93733999       0.85431799       2.06095994      -0.38222230       0.66245283      -1.10528710
O        7.46319995       2.00730001       8.62425996       2.52981841      -1.93438115      -2.05112210
O        2.14530004       4.46311000       3.42977003       0.42366253      -0.79544251      -1.17537211
O        7.85278997       6.97618996       2.60546005      -2.66459607      -1.10894084       0.25284318
O        1.85601997       5.29282996      10.54210000      -0.07926701      -0.03441251       2.16212709
O       11.09420003       9.56880006       1.28036006      -1.87482757      -0.79179814       1.63405172
O       11.37672059       5.21201001       8.52450998       3.40282517       3.14510905       1.22711785
O        1.69626000      10.86629997       1.54935999       2.11102485       0.94136961       2.47372608
O        8.44513001       8.80051995       6.05984995       1.74690227      -1.60258551       2.48958376
O        5.68806000      10.43229995       3.94814997      -2.25123449      -0.79404668       0.70136283
O        6.56579999       2.46497995      11.27250754       1.77741252      -0.10893948       2.92148502
O        1.69977003       2.44835000       1.17999003       1.08727614       0.62197927       1.62902406
O        6.18662001       6.51783002      11.15349999       1.71587043       0.49817084      -1.42929276
O        4.44461002       2.17845003       3.29121002       1.08067120      -0.77239378      -0.00820884
O       11.15440002      10.31159996       8.88671006      -1.38745882      -0.92880376      -0.06847730
O        4.36836998      10.63059997       1.15147001      -1.53723181       2.52375135      -0.51029783
O       10.42800002       1.59012004       2.88421994      -0.04745202      -0.93275357      -1.90970897
O        2.36282999       8.73429995       4.80790001      -3.16626815       1.58046353       2.53405434
O        4.59012000       8.87556995      10.22990000       1.86390984      -2.24855067      -2.02801724
O        8.60834005       5.97470004       5.02762003      -0.85560525       0.42014116       0.50267563
O        4.78264997       2.78721000       5.86172001      -1.39346726      -1.25802974       1.02644012
O        7.16174004       9.14052003       0.60625601       0.85588742      -0.27199650      -1.22918026
O        5.74133005       3.99322997       9.21504999      -0.03585158       0.39856274       0.51257662
O        7.77218004       9.73859998       8.68604999       0.74476503       0.02444078       0.26317251
O        4.28069996       3.16814999       0.78909496      -1.64817562      -0.91005075      -0.10805624
O        9.71394995       0.59342950       7.05478002      -0.62354407      -1.13654578      -0.43137069
O        3.53310000       6.49550999       4.08612999       1.28320989       1.61855425      -0.25237083
O        1.49114005       0.45190897       7.78390003       0.57354653      -0.79719487      -0.87935939
O        3.56803003       2.31096000       8.19276002       1.38509950       0.26890215       0.05091591
O       10.69439998       4.61022003       4.11517004      -2.80899867      -2.59763227      -0.80695432
O        5.47555002       4.85488997       2.69679004       0.64342255       0.12819091      -0.81423709
O        1.96904995       8.46185996       2.54698003      -0.84524970      -0.56169581      -1.55396412
O        8.22254004       3.29737998       2.04321005       0.52615674      -1.05212725       0.44456893
O        0.95614905       2.48304999       4.41159997       0.32415998      -1.08720451       2.23177677
O        2.77436995       4.51896000       6.06190998      -0.59022043      -1.04369104      -0.87228846
O        4.13047002       0.46489305      10.08040001       1.35245535       1.20409737       3.51468022
O        3.38490995      10.38020002       6.53386995       0.71770557       0.30178083      -2.91459584
O        6.01272995       7.91007996       5.06616999       0.02897090      -0.16413241       1.18531513
O        5.62548996       0.18262950       8.10871003       0.93518906       0.14930156      -0.48449708
O       10.33900003       2.50568003       9.34818000       2.33200984      -0.55183539      -1.33163899
O        3.60573001       5.82084005       8.15100005      -0.58618023       4.07153433       2.33511317
O        2.54837997       9.24158996       8.26389999      -0.80273444      -2.97181031       1.69661283
O        9.60030004       6.66921005       7.20150995      -2.44997972       1.23748709       0.55305110
O        6.67790001       3.03763998       4.20971995      -0.10706411      -0.52860087      -0.04720548
O        7.17918003       0.26320894       5.67173996      -0.23881259      -0.65148881       0.39976330
O       10.18650004       7.81527999       9.68328003      -0.89150589       0.79831832      -2.07416293
O        7.66840000       4.57975000       7.68460001       1.26512662       4.38406619       0.34697202
O       10.19870002       7.07043997       0.79141199      -1.56336347       0.54761919       1.21810309
O        5.31363002       5.03147000       5.81056005       0.81146137       1.44448200       0.79519089
O       11.08173656       8.46910004       6.54450002       1.42420534       1.62072167       0.18641580
O        3.67943002       6.09632998       1.20102002      -0.52090362       0.62418697       1.37576420
O        6.92525003       7.15933006       8.55950998       0.41454637      -0.21601071       1.80583107
O        0.60787495       6.33328998       4.37437998       0.77219696       1.99409669       2.61680301
96
Lattice="11.26490613 0.0 0.0 0.0 11.26490613 0.0 0.0 0.0 11.26490613" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.15843332 stress="0.06278694971829663 -0.011420072926082233 -0.005808056015293468 -0.011420072926082233 0.03361612302962398 0.0029028176292310057 -0.005808056015293468 0.0029028176292310057 0.06482909716167044" free_energy=-2713.15843332 pbc="T T T" config_type=quench 
Hf       4.74411000       6.57496005       1.16745004      -0.64766246      -0.16119532       0.26969559
Hf       7.62050003       5.49772997       0.73533702       1.63449439      -1.78610489       0.14016846
Hf       6.70795004       6.49846998       8.62438003      -0.72660704       1.94759473       0.39169292
Hf       6.33493002       5.17773995       5.23960005      -0.21826230      -0.33903240      -5.68335064
Hf       4.05891995       8.89373002       4.37824005      -0.04600187      -1.82628255      -1.02365616
Hf       4.15567997       3.74217996      10.86940001       1.02493158      -3.57169252      -0.87750069
Hf       7.41375003       8.54420003       5.00652002      -0.09490399       1.01400139      -1.04138829
Hf       1.54279998       5.62038001       0.27682504       3.17186743       4.20387160       3.16616216
Hf       9.64073005       4.14483998       4.30811995       3.64450388       2.11038100      -0.59727426
Hf       4.51367001      10.72890308      10.23619997       0.35396288       1.53803149       0.26155074
Hf       2.60797999       6.10182002       3.56034996      -0.64080172      -1.35496370       2.60411999
Hf       6.32546998       0.02172561       2.30515002       3.65929854      -3.38909591       0.66716988
Hf       5.95056996      10.16199995       7.37773004      -0.38962224       2.12420213       0.18424210
Hf       7.78182002      10.41730001      10.64490000       0.62761095       0.07207216       0.43508764
Hf       9.64772004       2.07955000       1.00211005      -1.71833353       0.79276195       0.58830446
Hf       9.75049000       7.99691000      10.13279996      -0.20996364       1.10729442       2.45305240
Hf       9.96678003       4.74771004       9.75086997      -0.00108533       1.01062814      -0.66781508
Hf       0.06336082       3.21492997       7.04615001       1.38541335       4.71135967      -0.46268530
Hf       0.82169898       9.26815004       5.14992002       2.16411871      -2.48759015      -1.04096598
Hf       8.01106999       1.18012001       5.71254001      -3.40632619      -1.14014968      -1.21666658
Hf       2.57901003       8.39293003       9.75011003      -4.08376193      -2.70462268      -2.16258454
Hf      10.72820004       0.57326296       9.22453998      -2.33441538       2.59657187       0.17343582
Hf       4.71620998       2.14972000       6.43148998       2.15118534      -1.34675102      -3.51279871
Hf       7.63450997       2.88588004       8.84915005      -1.69125527      -3.05131404       0.16964751
Hf       0.49615603       1.75325996       3.66002005       2.17166881      -0.93243931      -0.84201541
Hf       1.70883996       0.97598899       0.65312799       3.01303392      -0.18761258      -2.01925507
Hf       2.31457999       0.17153501       7.13430004       2.24249875      -2.58647299      -1.47698004
Hf       6.07525005       3.17486003       2.60762999       0.30267411       0.25380853       3.97796593
Hf       3.13581000       5.22682002       7.64140995      -2.17994444      -0.80706200      -2.28439732
Hf       9.77197004      10.27220002       2.62115001      -2.73188826      -1.97165788      -0.36464835
Hf       9.91107000       6.90553998       6.60377005      -1.47196905      -6.39657351      -2.28674290
Hf      10.06879997       6.85585003       2.68117000       2.35272665       1.66094168       0.47643617
O        8.92916997       3.73096000      10.96960000      -0.58029445      -1.77981827       2.03246377
O        1.68185995       9.76571001       8.50102998       0.13344429       1.87659925       0.61389249
O        0.71382398       6.19693999       2.06339004      -0.16096720      -0.15109340      -0.43425017
O        1.24016996       4.84292001       7.83648996      -2.70724837      -3.08953724      -1.48810468
O        8.72809005       0.93451701       7.39753003       3.48037905      -0.37990199       2.05378419
O       11.17039999       3.10811005       2.33081001      -2.38356018      -0.91507695      -0.02904820
O        9.13642003       2.36531003       4.48724998       0.44202665      -2.31607706       2.72337793
O        3.15956003       4.74303004       9.62333996       0.12853824       0.37499729       2.08169796
O        6.01837005      10.27729998       0.49243298       0.04750107       1.89213002      -0.72147876
O        0.44031195       1.86897995      10.63110004      -2.68580827      -3.08027409      -0.78911157
O        2.98460996      10.75129997       0.24739390      -0.34617997      -0.96744552      -1.44487202
O        8.01473998       2.73894995       2.35810004      -0.76838244       0.03275883      -2.97747641
O        3.23403999       2.05998004      11.20600002      -0.60240565       0.72979969       0.02422978
O        2.73702996       5.83113999       5.51713997       1.10416154      -1.54289137      -0.44459310
O        5.69861997       6.55454004      10.38010002       0.69733395      -1.60535605      -0.67376827
O        0.37027296       4.56646998      10.67867816      -2.11487758      -1.45251370      -1.31417512
O        7.58901000      10.15759999       6.11041999      -0.06491479      -0.88600585       0.32281077
O        8.94446997       6.13736001      10.77189008       0.50321709       2.92942660       0.23112371
O        3.05277999       9.76647997       5.99584001      -0.43144300      -0.68082635      -2.10659196
O        5.05646997       5.21870996       3.73057001       0.33524096      -0.76212966       0.22493621
O        5.33181998       9.88494003       3.14706004      -0.89121572      -0.25524117       1.75785664
O        6.41914004      10.87400003       9.21402002       0.40866349       0.22199100      -0.43185302
O        2.01985005       1.32398999       2.38555002       0.27382772       1.40640400       4.52698368
O        8.85278997       8.81286996       3.59970999      -3.02984556      -2.18492922       1.66419877
O        5.87122999       2.87671998       4.61214996       0.54396579       1.67341581       1.20405146
O        9.93657994      10.17419996       9.76703995       0.14804860       0.16101036       0.05538474
O        5.19700001       1.46470004       2.42355995      -0.52401548       1.80826544      -1.00154146
O        9.24052004       5.21782995       1.91716998      -0.53082494       1.73226391       1.22537542
O        0.57349389      11.12221514       4.96937005      -0.46040990       2.47057147      -0.20969660
O        7.72288001       4.80355998       8.99071996      -0.64334057      -0.19799358      -0.37700443
O        6.88055003       2.37100004       7.07426000      -0.03954227       2.16302518       0.57771972
O        5.54004997       7.78376998       4.99163998      -0.00337651       0.89592706      -0.62147244
O        7.75062998       8.61384002      10.06160001       0.34214020      -0.45482458      -1.11711939
O        9.35300001       6.74595997       8.50617005       0.37360504       0.42020733      -0.64666669
O        6.02357996       8.26737003       7.42515000       1.28628056      -1.22620903       1.20683407
O        5.54646995       2.56555995       9.77080998       2.53951256       1.87664669       0.66803029
O        8.94339000       1.37884997      10.39860004       0.61384825      -1.61252656      -1.22350723
O        2.80203005       7.45752996       0.54077396       1.10519242      -1.35693138      -3.15889100
O        0.81832198       1.41633000       7.44072002      -2.13916600      -0.50685669       2.45677067
O        3.94787996       0.20502997       8.21059997       1.07546756      -0.16170267       1.05544028
O        0.50060004       3.15769997       5.05860996      -0.54259796      -0.50226419       0.60312695
O        6.06733995       5.34220994       7.03964002      -1.63487183       1.29671404       4.30094524
O        9.27561000       8.52443001       1.03463995       2.47873533      -0.27446531       0.24574552
O        9.97161999       4.67477000       6.27682000      -0.13893678      -0.52981312       0.79651258
O        3.06281995       4.68445005       1.21629996       0.00674176       1.67266142      -0.36556368
O        3.15475003       1.24156997       5.67862003      -0.73820548       0.26914854       1.08330196
O        4.36984994       8.94410003       9.56902002       1.29015735       2.09898078       0.66185853
O       11.14590310       8.92697005       3.55738999      -0.50559691       0.74853617      -2.12433479
O        6.66096997       6.81479001       1.62828000      -0.65914962       1.36771624       0.49257505
O        5.67430005       0.46855701       6.00926001       1.64426827      -2.76795462       0.68927290
O       10.96196813       0.54843702       2.10243004      -1.05186351       0.34419733      -0.89079357
O        3.82082005       3.26645002       7.55192999      -1.22995350       2.51674530       1.19332220
O       11.02179999       8.30432005       6.45604995       0.89557711       2.75709036       0.37853475
O        1.99772003       7.76488999       4.12995002       0.61717885       3.85978247       1.41069372
O        3.92803999       7.34315005       2.82381998       1.64061735       0.85344113      -0.47352830
O        8.07877996       0.23976001       3.62770002      -0.73460415      -1.53011073       0.29119785
O        5.57628005       4.53236998       1.24826999       0.65012124       0.15658180      -2.70453069
O        8.04929001       6.92588001       5.82871995       0.84275801       1.21346353       1.35619421
O        8.56458996      11.15140003       1.22945997      -0.90818160       0.88855387      -1.21737305
O        9.87029002       3.18308003       8.55007997       0.37371643      -1.12815548      -1.10560825
O        0.41046997       7.81884000      10.16160005       0.66387539      -1.20302756       0.55990605
O        8.08506994       5.12243005       4.27016003      -3.53459706      -0.21939604       0.04666704
O        2.85732001       6.96527001       8.29958000       0.15494128       3.21769336       2.47971832
O       10.62450005       6.21659004       4.49006001      -1.36189077       0.69169549      -1.60158700
96
Lattice="11.40044653 0.0 0.0 0.0 11.40044653 0.0 0.0 0.0 11.40044653" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.72772646 stress="0.08296867563429124 0.0017482965383687616 -0.016773424322332992 0.0017482965383687616 0.06911507516862152 -0.01547291652378604 -0.016773424322332992 -0.01547291652378604 0.07231340119177952" free_energy=-2700.72772646 pbc="T T T" config_type=quench 
Hf       4.41271999       7.62540994       0.13600904      -2.66612445      -0.41892403      -0.01239841
Hf       7.11951000       5.73122997       1.20045995      -1.77673862       1.87765540       0.97603297
Hf       6.81209000       6.03455002       9.26923999       5.00935443      -1.99029318       0.95422621
Hf       7.00763001       6.36101002       5.22638001       2.40121379       0.37554726       2.02856199
Hf       4.38358000       8.72551005       4.22741998      -1.62328866      -1.66392707       0.80975169
Hf       3.54361003       4.08431998      10.84329998       0.07559168       6.73149836      -2.90018472
Hf       7.96555002       9.29747000       6.66949003       0.46100221      -0.52470926      -3.08030684
Hf       0.83878101       6.50282998       9.64690999       0.12035161       2.07548185      -1.21165284
Hf       8.82363997       2.79203001       2.87482005       0.02424573      -0.60448049      -1.41591545
Hf       5.94882003       1.74790996       0.20115096      -0.20578301      -0.37499999      -0.27967147
Hf       2.26367004       6.18135004       2.86698999       4.80582166      -2.07407115      -0.83820391
Hf       5.62710000       0.58595901       4.29477998      -0.75648519      -0.56217317      -3.14396196
Hf       5.83486995       0.49127899       7.86035000       0.34328671       3.84811217       0.85505934
Hf       6.81140005      10.08270004      10.29340001      -1.37078907      -1.15322441      -1.05707737
Hf       9.19243005       0.10080503       1.14197999       0.70063974       3.75403693      -0.34328089
Hf       9.36991995       8.30093998      10.72049996       4.39591825       1.69705647      -0.37892671
Hf       0.76048297       2.76997995       9.78175003       0.89324272      -0.28952836       0.05248172
Hf       0.62447405       2.64300998       5.26873004       1.91742927       3.96306976       1.87996487
Hf       0.42722797       9.14158999       6.61266997      -0.85613916      -1.58756824      -3.89183860
Hf       8.48601996       1.59656003       5.95783003      -2.01369350       4.72368497       1.43964215
Hf       3.28487006       9.49362004       8.66538000      -1.65343681      -2.82564891       3.51996312
Hf      10.80900003      11.37523182       8.47918995       0.75210189      -0.97636216       3.58594448
Hf       5.03827002       3.89773002       7.41467999      -1.36746151       0.71714384       3.83158815
Hf       8.81866994       2.57731001       9.53329998      -0.23330991       3.60949081      -0.23272656
Hf       0.27375003       9.33323001       2.72430999       2.48998088       3.62360820       1.95967408
Hf       2.85603998      11.37387927       0.46202099      -0.99600739       3.59167868       0.87943050
Hf       2.89791006       0.87506305       6.89988997       1.40347016       0.81183012       3.62027911
Hf       4.98320005       3.78125998       3.89552996       3.06799222       0.49307539      -2.54328962
Hf       1.92539998       5.87389003       6.47786995       2.66215452       3.79322364       3.17152673
Hf       8.11984001       8.86502997       3.02633996       0.73477824       1.06573414       1.15212925
Hf       9.90552000       6.39167004       7.10366999      -4.00441596      -2.32103697       3.04893521
Hf      10.63209998       6.30225998       1.80191000      -0.96153905       0.48537176      -0.75719268
O       10.58910001       3.86877003       9.70404002      -1.50514228      -1.22935505       1.12369010
O        1.49252001      10.41110005       7.54298004       1.97778454       3.79069094       1.95955944
O       11.00820003       7.18833997      11.20977851       1.79574098      -3.05719447       1.44636517
O        1.31578995       4.57980003       5.36037994      -3.18126532      -5.52103761      -3.45010727
O        9.18423997       1.44439998       7.84459003       1.43016623      -1.26350782      -1.39765564
O       10.15640005       1.69268996       1.84689001      -0.62223402       1.64561970       0.75034364
O        7.21248999       2.34600999       4.17422995       1.71259293      -1.03735457       1.39442067
O        1.69099004       4.62196003      10.12669995       0.04689021       0.75292227       0.56231976
O        5.00646995       0.42069700       1.17085995      -1.17768549      -1.24306183      -0.77173043
O        2.88794002      10.84529996      10.09429999      -0.42013854      -1.04791333      -2.29177231
O        5.00068001       9.11500996       9.81103002       1.75995380       0.82828568       0.22168272
O        6.86379000      10.45550000       3.13603004       0.90427902      -1.58287569       1.23464080
O        1.93774997       1.85504999      11.29229996      -1.04213644      -0.78617688      -1.28942084
O        2.75790995       7.55467998       4.92383006       1.25198123      -0.71670326      -0.55314375
O        5.59230994       6.07742003      10.79489996       0.44750445       0.52465941       1.84647000
O       10.77849996       1.36727003       9.76869002      -1.37752235       0.77152156       1.39561245
O        7.41209003      10.36700004       8.22026005      -3.21355639       2.26592025       3.63944036
O        8.47890996       6.76196999       0.17419802       0.29209141      -2.09589345       1.88348702
O        4.02958006      10.56979996       4.38377004       1.59316241       1.42764099       0.61368663
O        3.72515006       5.07126998       3.93987997      -5.14601628       2.06779217      -1.24379040
O        5.07664004       1.34002000       5.99134997       0.34071377      -0.46808048       0.56424117
O        5.32187995       0.60707800      10.00280001       2.98134548      -1.09267426      -2.25546545
O        1.39729995      10.50510004       1.45481999       0.80871444      -0.87130930       0.38278994
O        8.78457999       8.63411997       4.94353003      -0.55208704       1.37606317      -1.63468220
O        5.70516000       4.84013003       5.35963002       1.50317543       0.04275483       3.04866540
O        8.59325005       9.72161997       0.59122602      -2.85370146      -0.99317934      -1.24882031
O        4.57316999       2.00519000       3.43690994       0.04428052      -2.59346464       0.02012086
O        8.82243996       4.76535997       2.48697002       0.47595429       0.23716606      -2.45496579
O        0.48572195      10.04849995       4.66301999      -0.01400543      -1.95282833       1.05680739
O        8.77689004       5.16442998       8.40439003      -0.48649973       1.68796808      -0.02388983
O        7.08662005       2.73994000       7.32313999      -0.84204118      -2.02823264      -0.65318781
O        7.66204003       6.93672995       3.45301000      -1.71730588       0.29977778      -2.19373889
O        7.64223005       8.34292999       9.95603002      -2.03013841       0.39745637      -1.56102486
O        0.63815596       5.45431997       7.87943002      -1.77545637       1.14251017       0.74317749
O        6.07284002       8.25376003       5.73203005       0.26697382      -0.22176478      -1.82654622
O        7.23222998       3.73869002      10.12789996       2.83574199      -0.08487008       1.67423977
O        7.84726001       1.16706998      10.65359997       0.83347923      -1.74191867      -0.84980562
O        2.65002000       8.21011000      10.53420002      -0.32273654      -0.92308825      -2.07596899
O        2.34237998       1.75599995       5.39894002      -1.94251675       0.85941985      -2.87415548
O        5.09645003       4.08300004       9.66467998      -2.73571906      -0.73693509      -3.75923216
O       10.16610001       2.72194998       4.60081995      -0.60992694      -1.95969717       0.90622686
O        5.70218004       6.13328998       7.89372002      -1.78571052      -1.89882529      -3.09863504
O       10.14970001       8.30367005       2.03229000      -1.94878488      -3.26555110       0.42221301
O        8.78945995       5.43624000       5.60852001      -0.99773190       2.24241984       0.55052229
O        3.36112000       6.13328998       0.93662797      -1.56500589      -1.83525399       1.18871580
O        4.14614996       2.02463004       8.06603002      -0.12245186      -0.43371911      -1.13292139
O        4.37406005      10.81319995       7.33682999      -1.73690287      -2.21664912       1.11066261
O        0.87533597       7.34560001       3.10463002      -3.34544079       2.46666239      -1.24278682
O        6.00030000       7.88732004       1.00857003       4.72830238       0.04674775       2.14984079
O        7.64938999      11.37960002       5.88592001      -1.71320327      -0.66631519      -0.39754367
O       10.20099996      10.58489997       2.50623005      -2.07952727       0.68536036       0.61184169
O        3.01409999       4.48189004       7.49790005       3.06571140       0.79842492      -1.97200666
O       11.35646851       7.32658999       6.26360996       1.28749440      -1.01227174      -2.47500532
O        0.57887101       5.04841995       2.27620996       1.20307217       0.42394158      -0.33421406
O        4.00670004       8.40950005       2.39801005      -0.90475472      -0.79307088      -0.01129161
O       10.08109999      10.05649999       7.20389998      -0.61531981      -0.36522007      -0.95401577
O        4.04623998       2.72799997       0.34520803       4.61296928      -4.54532862       4.06204896
O       10.77029996       7.80161000       8.68951999      -0.24694333      -1.59307033       1.16848678
O        7.66039997       1.48982004       1.63470000      -0.29460140       0.62410230       0.71694912
O        1.17719996       2.00967003       7.86128997      -0.13000839      -1.34934859      -1.82660080
O       10.61030005      10.28479997      10.27890001      -1.64909196       0.08695825      -2.25710318
O        5.85373005       4.71400005       2.35893001       1.18259741      -0.43092476      -0.73479609
O        2.21148997       7.86486002       7.72930005       0.01769372       0.78187065       0.67022165
O        8.06311002       7.64040005       7.45745002       1.52958041      -2.49034393       0.04797078
96
Lattice="10.98053997 0.0 0.0 0.0 10.98053997 0.0 0.0 0.0 10.98053997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.76034884 stress="0.022424836409147036 0.0162761994910268 -0.019816476028808122 0.0162761994910268 0.027919395714103283 -0.005842069031893841 -0.019816476028808122 -0.005842069031893841 0.019493875359637255" free_energy=-2714.76034884 pbc="T T T" config_type=quench 
Hf       1.74362004       5.43677005       7.89719995       1.24906332       0.39372168      -0.56186399
Hf       7.16176994       7.31045996       1.87765004      -0.75299956      -0.57298258       2.35284820
Hf       7.00909004       6.48871994       9.94707000      -3.64009523      -2.44649243      -0.77714360
Hf       8.03561998       5.68456998       4.85526997       1.13061151      -2.80373768      -1.09763956
Hf       4.04068004       9.54064002       4.51228995      -1.09700156       1.66172137      -0.53567315
Hf       3.59875997       4.42907997       0.03256005       2.30892684       0.46354695      -2.81193130
Hf       6.68362003       8.98654001       6.78189004      -0.01529283       0.56695495       1.82120694
Hf       9.34704004       7.46411999       7.34421996       0.67339331      -0.66632167       2.17245241
Hf       9.98199997       2.40412005       3.23550999      -3.47694662       4.14692876      -4.24034737
Hf       3.64780005       1.50572005       2.06251995      -2.28382486       0.47222229      -1.57839872
Hf       2.59779997       6.92367999       2.94012995       0.77102670       0.06175483      -2.65140801
Hf       6.62340999       1.14700997       4.51270996       1.32907988       1.23712869      -3.88416464
Hf       5.94635001       0.40479201       9.61436996       2.21538876       5.76871343       6.22395806
Hf       4.76484995       9.08236005       0.68549095      -0.22168296       3.05178931       0.52163255
Hf       8.22237997       0.29373603       1.07044003      -2.45571956      -0.24606482       1.70339982
Hf      10.15640004       7.32720001      10.36759997      -0.70743589      -3.73128877       4.32429024
Hf       0.49255200       2.74756004      10.93208351      -0.80866687      -0.39858477       1.33588196
Hf       0.42331102       1.23157001       5.65831002      -0.73350768       3.36929405       2.62153314
Hf       1.07658001       9.06639994       5.84815005       3.87840060      -4.60699070       4.44478707
Hf       9.15442994       3.65032997       7.80527000       4.32880985       2.10764695      -1.96457780
Hf       3.67476002       8.70109001       8.14278994      -0.42966864       1.30163136      -1.01763502
Hf       9.86345000      10.76350004       8.53277996       1.21252589       2.10121751      -2.18576972
Hf       6.20518000       3.95504995       7.28424996      -0.60379636       1.73055316       1.61516101
Hf       8.19155002       3.73240995      10.81889994      -0.23290610       0.01864124       1.20904243
Hf       0.55237903       9.92642998       2.95944999      -1.01211656       2.15808279      -5.03608690
Hf       2.27126002      10.93320001      10.27410001      -2.42465575       1.44460732       0.45855990
Hf       4.02563999       1.36125996       7.05229001      -1.32112329       1.90431663       0.17550710
Hf       5.08343000       4.34870999       3.23635000       0.47525026      -1.05464038      -2.95746050
Hf       4.44754001       6.69365997       5.76608995      -2.41683895      -1.35301913       1.83315978
Hf       8.81289002       9.11522997       4.40608002      -3.45445435      -1.27414217      -3.47183278
Hf       2.05044004       3.86011999       4.84498999       1.80940144      -0.00013551      -1.99578864
Hf      10.74079997       5.74699995       2.51124005      -4.19188342       0.07807912      -2.45274849
O        9.85322997       3.42153999       9.62229999      -0.44451619      -0.75943120       3.23905882
O        1.12206998      10.85629999       6.68897996      -0.88665466      -1.19127830       1.66223086
O        8.55818004       7.57844004       0.63636995       1.72512576       0.65735650      -1.92262433
O        2.27693004       2.10106999       5.74796997       0.45646943      -1.16367369       1.75227240
O        7.40923003       7.56780001       8.40616994       1.09193305       2.65167743      -1.42922242
O       10.06170002       1.72905995       1.22972000      -0.50089353      -0.96863011      -0.73485965
O        8.81896995       4.21483997       3.62180999       0.28745023       2.52310704       3.66966982
O        1.90387004       2.82949003       1.28317997       0.54010186       0.61237500      -2.03018221
O        2.86281004       8.96297995       9.92136005       1.34124371       0.51712108       2.18610751
O        3.09104001       9.54888004       6.46489997       2.03474400       0.60381903       0.15333317
O        4.47556004       8.37946000       2.41545998      -2.20522138      -0.13457521       1.25529720
O        1.67916998       0.25096002       1.50895997       0.89914906      -1.80559617       0.06981338
O        1.54372996       1.77909004       9.66146000       0.25364583      -0.58769574       0.85003360
O        0.90785304       7.79829999       2.69114005      -2.01384366       1.62788800      -0.51088705
O        9.79495998       4.14582003       1.65908997       1.47322499       0.27126924      -2.56038833
O        8.17253996       0.12506001       9.16756004      -0.97421574      -0.17104001       1.22281067
O        5.23308004       7.79312003       7.42027997      -1.54946256      -0.23621335       1.64686114
O        6.73832002       0.85075697       2.37834005       1.30436603      -0.59054907       1.99355371
O        4.86211996       0.38558100       5.62807005       0.02988138      -0.17125193      -0.59250286
O        3.96307002       5.91830000       3.76219005       3.25195292      -2.44468804       2.48033144
O        6.02856998       3.19219999       4.38426004      -0.89576339      -0.84472869       0.00095592
O        6.72257997      10.07059997       0.24805205      -1.65790043       0.16733621       0.05645194
O        0.17910501      10.53679999       9.97340001       0.85141684      -0.66568187       0.32753742
O        7.30571000      10.76599998       5.84667997       0.73046198      -2.31044080      -1.62207309
O        6.19505001       5.85826005       6.02730997      -0.20568364      -2.90461279       0.30133135
O        5.85045003       7.61544995       0.30089600       0.66909688      -1.18150519      -0.92854147
O        4.66354996       3.29771002       1.36267996       0.99197220      -0.75427427       1.72746843
O        1.42327003       5.21772003       3.26086998       0.68404233       0.48693513       1.10144501
O        1.98665002       9.85273003       4.18194996       1.45794527       2.00768642      -0.33036837
O        6.89612005       5.16478998       0.48147603       1.56443467      -1.01972921       1.45268617
O        4.08107997       0.17527105       0.37276298       0.66650905      -0.03263962      -1.05556387
O        8.07905999       7.86732004       5.82818995      -0.98546772       0.38131755      -2.10164899
O        9.63024002       9.44065002       7.08870005      -1.45972131       2.97388553      -0.31322694
O        0.27657597       4.35793002       7.59658000      -0.73569420      -0.28744356      -0.90934589
O        5.47580005       8.23166995       5.23434994      -0.05832737       3.65716469      -2.56676830
O        7.44489998       1.77985000       0.07696008       0.71563371       2.71971814      -0.88944541
O        0.33183598       3.03905001       4.49694003      -0.01288507       1.90843267       1.75510837
O        2.27444997       4.81749000       9.63216996      -1.84864026      -0.71956047      -1.15013941
O        3.59465995       0.29926001       8.65111999      -0.50799023      -0.57059143       0.59504955
O        9.08523003       5.63911000       6.94885003      -0.72106430      -2.17751774      -1.57315624
O        0.01806002       0.84415097       3.81657996       0.89224060      -3.34374489      -0.38363894
O       10.90256672       7.43989999       6.32137004       3.61376520      -0.40586733      -2.51463993
O        9.40490001       9.92554001       2.30755004       1.75820698       0.58805002       1.55141107
O        9.16661999       6.92608001       3.59823005       0.91178232       0.88463499       0.23157231
O        3.21256999       5.91499002       0.98847699      -0.04105816       2.40114742       3.16723182
O        7.88176000       3.66780001       6.31014002      -2.13636532      -1.58951727      -0.63088299
O        5.88893002      10.29169995       8.28809005      -0.67802713      -6.12106627      -6.28710358
O       10.64109997       9.49314996       4.78059000      -2.54801426       1.52844644      -3.63533303
O        5.00068998       5.06277000       9.55490001       0.05137819       0.86705845       0.57202757
O        7.40739002       4.34252004       8.79154001       0.94617737      -1.58945761       1.43291156
O        8.43214002       1.80230004       4.12337998      -0.47008295      -1.96518757       1.35335525
O        3.16672997       3.10514001       3.30205996       1.67633573       0.75322670       3.17923732
O        2.83161004       5.33887996       5.97432996      -1.23131202      -2.13325514       1.15261334
O        0.30173898       6.08714996       0.53059495      -1.51093653       1.84098117       0.14041216
O        2.71318997       7.20245998       7.47312996      -0.32791401       0.44286896       0.99557828
O        5.73668999       2.19554996       8.87214003      -0.30201290      -0.87489100      -2.53401966
O        4.47530002       3.32857994       6.84545002      -1.52715655      -2.25592341      -0.72133311
O        8.79462005       5.82285001       9.85259003       4.44193680       1.44830400       0.26711792
O        4.32000005      10.95940001       3.05514001      -0.33047639       0.35385531       1.55070697
O       10.00800002       1.80350999       7.43562000       0.59285915      -1.94186100      -1.44553377
O       10.72239999       8.04305996       8.71392999       0.31221669      -0.94030565       2.03686046
O        6.69677998       6.08187996       3.36353001      -1.57765370      -2.35893308       0.29627933
O        2.64022000       7.82265999       4.85007003       2.22983956      -1.55146297      -1.42715785
O        7.23526995       8.80457995       2.99530002       0.79615444       1.00500674       1.78091403
96
Lattice="11.04734715 0.0 0.0 0.0 11.04734715 0.0 0.0 0.0 11.04734715" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.5750235 stress="0.033144742390189295 0.0024899786566652165 0.010570625791271066 0.0024899786566652165 0.02741283596940126 -0.008747657566618263 0.010570625791271066 -0.008747657566618263 0.030789582496446824" free_energy=-2712.5750235 pbc="T T T" config_type=quench 
Hf       0.94398996       5.88883999       8.31050001       1.86242389      -1.34836600      -1.48887523
Hf       7.77561994       5.75493996       1.47791996       0.83468777       4.57219395       1.73026709
Hf       6.38045003       6.15360005       9.43083999      -5.41207377       1.66696826      -0.98429190
Hf       8.51278998       5.46519002       5.13741998      -3.59232333      -2.21175073      -0.02124028
Hf       4.53770999       9.15024002       4.40249002       0.37265948       2.65599462       1.72005765
Hf       3.60369999       5.02582001      10.66540004      -2.41863061      -2.07574607       3.33250264
Hf       6.50477997       9.42290004       6.74729995      -0.08629263      -2.23086624       1.80228187
Hf       9.03537004       7.46433995       8.48991004       0.65617829       2.94845540      -1.65615206
Hf      10.41339999       2.79427997       2.52525995      -3.46930816      -5.17245660       4.57930932
Hf       4.38453002       1.27999999       1.81088998       0.87006520       0.18554873      -2.16952085
Hf       2.96762003       7.20799996       2.75236998      -0.06720825      -1.90443889      -0.23963967
Hf       7.72313996       0.95343301       3.53818005       2.15985918      -1.38948176       0.54577641
Hf       5.89671995       0.00435288       9.58873994      -1.78414164       1.97298516       0.67769495
Hf       6.24038005       8.84949003       1.18355002       0.04135692       0.03067791       2.76921857
Hf       8.77674999      10.97050004       0.30778296       1.03810326       1.69352510       0.82813108
Hf       0.15249195       8.54836995       0.03687770       0.10486325       1.53244529      -0.22663004
Hf      10.62540002       4.60098003      10.66169995       2.27199252      -2.03569622      -4.80761348
Hf      10.74109999       0.83540205       5.17911996      -1.86856332      -1.43785763       2.47623136
Hf       1.73226005       8.59646999       6.46357005      -2.40680748       0.19997224       1.20625546
Hf       8.74286998       4.22186998       8.10227995       2.68873717      -1.95568799      -2.30180661
Hf       3.74892002       8.60276001       9.29535002      -2.89277794       3.46718923       1.10048282
Hf       9.09992002       0.06394182       8.03647996       2.64947587       1.50560531      -0.69794995
Hf       5.13066994       3.27116003       7.23833001       1.14206586      -0.40131979       2.51008414
Hf       7.21694996       3.19789999      10.49619997      -2.16485969      -3.37540981      -1.30811426
Hf       1.65963998      10.55829998       2.55222000      -0.15106871       0.54329099       2.60766537
Hf       1.64163998       0.95305895      10.27610003      -1.10204263      -5.23368321       1.34382137
Hf       2.91905998       0.71562196       7.13293997       1.28509805      -0.60126028      -1.28540600
Hf       5.39785998       4.09541995       3.53703996      -2.03981945       0.61803054      -1.19813142
Hf       3.80286002       5.95623002       6.31100000       2.93777766       5.80932596      -2.19353782
Hf       9.36255998       8.90383005       3.32857995      -3.08119394       0.13158043       1.62855178
Hf       1.88344001       3.53220001       5.42569001       1.70785338      -1.33732926       0.41771362
Hf      10.66059996       6.10900997       2.76624998       0.57918325       0.69801947       1.80956279
O        9.13501004       3.29095003      10.10779999       0.67608231       0.42942757       0.36825197
O       10.26979995       1.61193996       7.13106004      -1.84119235      -3.46800399      -0.22977766
O       10.59019997       8.14845996       2.12010998       0.51031369      -3.15587214      -1.89469638
O        1.54113995       1.59012996       5.99390004      -0.82693875       1.49105652      -1.01676346
O        6.93479000       7.71990000       8.41984997       2.47146236       0.55023402      -0.85194753
O        8.78614995       1.52182996       1.95416999       2.52269905       4.68298788      -1.82907355
O        9.79625000       5.70969002       0.89920898      -2.34522530       2.53730389       2.77412768
O        1.82232001       2.61744001      10.59639996      -0.15086422       1.90530322       0.00641801
O        4.96528000       9.34706000      10.80310003      -1.85173796       0.34932998      -0.79978936
O        1.37509998      10.39959998       7.18697001       0.64532401      -1.26483344      -0.95883698
O        4.82648003       7.99466995       2.87791005      -2.04133594      -2.24947590      -2.62188625
O        2.50946003       0.51772995       1.15163004      -0.00235943       1.30761249      -1.97296076
O        9.92247003       0.50368104       9.87702997      -1.09744400       0.54800694      -3.87325390
O        1.92665999       8.78404996       1.99544000       0.73316129      -2.66619492      -0.71119744
O        0.14249200       3.82592003       1.24839000       1.85546013      -0.06090531       1.15769408
O        7.15547004       0.31334099       7.95791001       1.30855652      -3.26235109      -0.54724894
O        4.35581995       6.93286003       9.43728004       1.17826061      -4.45234757       3.46660541
O        8.62954000      10.54370003       2.43213004      -1.18946696      -2.91795395       0.47739348
O        3.97817004      10.66989995       5.86102001       0.25074507       0.20482518       1.49995311
O        3.98187001       5.74690003       4.32691004       0.48997618      -0.11656508      -1.26600772
O        5.65504995       3.78189999       5.33592999       1.03300799      -0.76780365       2.07428585
O        7.31132999       9.73543999      10.74109999       0.88671687       0.76985332       0.54181631
O        1.59335998       8.98879995      10.00099998       2.35708220      -0.48773439      -0.31776731
O        8.56212003       0.04464785       5.23571000      -0.35901584      -0.45597417      -0.75714918
O        5.17374002       5.61571002       7.53836005       1.53104596      -3.70961312       0.81377002
O        6.65706003       6.82379996       0.32331895      -1.61037019       0.06144009      -1.31419279
O        4.10072003       3.56725004       1.08485999      -0.04732138       0.77620967       1.84465814
O        1.24438997       5.52587995       3.62602005      -0.84951989       0.83842891      -0.97034519
O        3.46996003      10.61989999       3.31906001      -2.35993769       1.38576656      -0.49311729
O        6.16848999       2.19714004       2.79939003      -1.44176249       0.00054822       1.60122786
O        4.89836997       1.46503997      11.00640005       1.22067953      -2.73551155       0.86059235
O        6.43285003       9.12939998       4.89638996       1.96535873       1.83527203      -0.32736039
O        8.99435997       9.10142997       7.34203996      -1.67585473       1.36640081       0.13693513
O       10.75509997       4.35509005       8.51315995      -0.35350948       0.84272562      -1.27643811
O        4.91536002       7.86549000       6.10677995      -0.44194784      -0.14434060      -0.64884934
O        7.42656001       1.19260995      10.36250001      -0.22662026       0.21996685       0.87446782
O        9.48137000       4.74590001       3.60964998       2.44223723      -3.15178421      -2.74087716
O        1.73840005       4.78869998       9.93267999       1.85989184       2.13634455      -0.88815535
O        3.06876998       0.28523300       9.04631995      -0.47900844       0.10314270       0.76998704
O        8.87477995       6.21449004       6.86652005      -0.11893316      -0.50914723       2.58770970
O        0.75048396       1.35906000       3.56017996      -0.44986691       1.60929210      -2.68517332
O        0.19767405       7.37412002       7.21578005       0.73918539       0.89063385       0.06345744
O       10.78040005      10.59880000       0.59354204       2.44743945      -2.48464800       2.28939057
O        9.31144004       6.98343998       4.34145995       2.44289437       2.63230928      -1.72850511
O        2.77745995       6.23286996       0.98099404       1.17819731       1.11486894       1.47683802
O        7.02264005       3.42008998       8.48914998      -1.31694283      -0.11646030      -1.00574465
O        5.08975002       9.44970002       8.20414996       0.97617636       2.41670162       0.09398183
O       10.95999997       9.70633995       4.01388998       2.08016257       3.10260841       1.75156434
O        5.42139005       4.48016005      10.03919994       0.69244848      -0.27156843       0.03655509
O        8.10937997       5.44646002       9.56149001       2.77675640       2.05473309       0.64407679
O        9.50073004       2.04624996       4.36692000      -0.42755823       1.83499869      -1.99754915
O        3.36020000       3.16838999       4.42492000       0.21367262       0.03929233      -0.98512986
O        2.00227997       5.28062995       6.47917995      -2.13677050      -0.34276522       0.40987790
O       11.00979998       6.44781996       9.85619998      -2.04090408       2.81330508       1.36211464
O        2.93303996       7.55657999       7.63820000      -2.10435362      -0.07662017      -0.67205152
O        5.24000002       1.54938005       8.16029001      -1.89575973       0.80606436      -1.19368771
O        3.08876005       3.21455995       7.25715999       1.96415863      -0.81880408      -1.28268358
O        7.41786000       3.99758995       1.15423998      -0.38410589      -1.61193654       0.07945561
O        5.62749997      10.31019999       2.48655999       2.03954844       1.68080490      -1.66409373
O        8.51931995       3.74634002       6.30183998      -0.03897520       1.29708458      -2.44188218
O        9.82064000       8.81484997       9.74714001      -0.78716622      -0.60024897       1.02436976
O        6.96087003       5.40854000       3.21535005      -1.43313571      -1.05400058       2.66940978
O        2.57253000       8.37395995       4.73161999       0.20582262      -1.37841526      -1.23700291
O        7.80718001       7.88812005       2.29426003      -0.03388843       0.17653752      -1.06248867
96
Lattice="11.15572524 0.0 0.0 0.0 11.15572524 0.0 0.0 0.0 11.15572524" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.54470686 stress="0.06999530234313603 -0.005840737480819943 -0.004008043043839677 -0.005840737480819943 0.0682571681487864 -0.0023902007495826766 -0.004008043043839677 -0.0023902007495826766 0.05977465068250733" free_energy=-2709.54470686 pbc="T T T" config_type=quench 
Hf       2.64233995       5.23117001       5.53093997       2.94250130      -0.51503402      -2.06578901
Hf       9.23352004       6.32875002       2.32924002      -0.40325697      -3.59558337      -2.07846070
Hf       6.07782999       5.38273002      10.89820001      -1.62707848      -2.12618317      -2.62686610
Hf       8.10080005       6.59102001       5.45885000      -0.04036236      -1.85897783       2.92276851
Hf       3.45952003       0.35180104       3.84662001      -0.19418511      -1.46578704      -1.04944259
Hf       2.87219999       5.17341002       1.13439000      -1.97615103       2.13179553       2.55651693
Hf       6.58644003       9.94683005       7.06334003       1.04660870       0.35797832      -1.80737967
Hf       9.01414996       6.72069003       8.92796997       0.19664323      -0.70139655      -3.60926823
Hf       0.62247095       2.49205002       2.52287005      -0.64563088       4.24905521      -1.89220441
Hf       4.48302000       2.16546003       0.93497795      -0.21733254       0.91015556      -2.18215177
Hf       4.37492995       8.60239002       1.32171995       1.27072091       1.26199495      -0.60495217
Hf       7.18492996       9.15900002       3.62884999      -0.54592498      -1.37355131       2.09180968
Hf       7.03128004       1.88735003       9.35007997       0.67240218       2.08903440      -0.56374580
Hf       7.43936996       8.57433002      10.51769997      -0.11309318       5.07219946       2.19579522
Hf      10.03509995       9.66368001       1.13771999      -0.99408695      -1.23775798      -1.32494281
Hf       1.12237004       5.03417998       8.97235001      -2.56220563       5.49202308      -1.33682106
Hf       8.41838001       1.88669998       5.94618004      -1.65115490       0.63372069      -1.02384171
Hf       8.61554005       1.45929001       2.49886003      -1.21796000       1.00614118       2.65897697
Hf       0.45165002       8.10244998       7.00347004      -2.27707010      -1.22003770      -0.92892930
Hf       9.44267003       3.52036001      10.45400000      -1.83476510       0.32653223       3.68437720
Hf       4.22656996      10.48629995       9.50799997       1.54152012       1.19303955       1.32092817
Hf      10.13680001      10.91210004       8.88447001      -3.42211169       0.92871871       4.37271131
Hf       5.77169000       4.87838002       7.31678003      -0.47396022       2.35760035      -0.57770302
Hf       4.69195000       1.75747005       6.83110003      -1.94109192       1.10304047       2.77380279
Hf      10.95830003      10.65769997       4.01269998      -0.35763737      -1.52391160       1.20461917
Hf       1.88302004       2.27828000      10.05420001       1.22331629      -6.99957509       3.34553153
Hf       1.49464998       0.34513304       6.80401002       1.63792636      -1.53585203       2.86943359
Hf       5.72497005       4.22736000       3.37542995       4.08887455       1.19490184       1.57969849
Hf       3.57538997       8.34573002       6.68502997       7.39362971      -0.80082879       1.18697628
Hf       1.45216998       8.01339997       3.65628995      -0.39931143      -1.96855752      -0.54898122
Hf      10.93310003       4.60680002       5.66346998      -2.76020787       0.73222838       1.28762097
Hf       1.33730997       8.17595004      10.36490001      -0.39152763       1.28149280      -0.29239413
O        7.25958998       2.47027003       3.91920998      -0.67758707       0.61432941      -1.19571205
O        5.80035999       0.50207479       8.74498004      -0.72384038      -0.73756802      -1.26976858
O        3.57493002       4.39710998       3.75861004       2.81270880       1.69617934      -0.84549341
O        3.11879004       1.13410999       8.35343004       1.35766303      -0.72095001      -0.49602149
O        7.49526996       6.63190005      10.31920002      -0.21082783      -0.93364847      -0.10277023
O       10.83800003       0.30210898       1.88374003      -0.74797040       0.94334572       3.02965765
O        6.47992003       5.16397004       5.37990004      -0.11889612       0.32381979      -2.11600041
O        5.80278000       0.47258396       6.11677998       0.31774721       1.34591189      -0.85298571
O        8.94754001       1.42287996       9.33887995       1.25206342       2.35041425       0.50736144
O        0.70533400       0.62182704       8.68055997       0.15871956       1.06449819      -0.05658966
O        6.35704005       8.25799002       2.21019002      -2.35938902       0.37089984      -1.64371389
O        5.18467998       4.38856001       1.18850999      -1.70921201      -3.05715769       3.51525963
O       11.14982643      10.16659996      10.82180002       1.97714773      -2.01428481      -2.56861793
O        1.23020006       4.67559995       2.37181004       1.09854644      -2.08997752      -2.13730337
O        0.10661504       2.82643005      10.86009997       1.21114855      -1.08317251       0.97397798
O        5.58977995       2.22517997      10.58750001       1.02118512       0.10009274       0.95363033
O        1.99237995       8.41805003       8.56703998       0.59124507      -0.76306440      -0.17831319
O        8.20568005       7.31986995       3.60908997      -0.49720483       4.39918812       0.68083996
O        0.16740002       0.56412204       5.54771003       0.11510797      -0.38842185      -1.19009407
O        4.83241999       1.29054003       2.62007000      -1.21514570       0.85302176       1.70969552
O        4.26246997       3.85982002       6.24562001       0.42652912      -2.51148844       1.53028255
O        9.44328003       7.86700004       0.18765402      -1.19019924       0.24003618       2.00251526
O        3.05681999       9.54691995      10.79019998      -1.05669184      -3.00721279       0.98793255
O        5.14063003       9.13472996       8.18959996      -2.49626072       0.73125868       0.71870136
O        3.47253998       1.00303000      10.90400422      -1.34991899      -0.97570191      -0.09356084
O        8.18133000       0.34617699       7.04261001      -0.45686372      -1.34583144       3.15865463
O        4.53335999       6.64009996       0.62229402      -0.45777865       1.48620735       0.31297630
O        1.80447995       5.83019999      10.55930001       1.05171923       1.66971366       1.36686752
O        1.82340998       1.67370997       3.64075003       2.13736423      -2.99794143      -0.95124543
O        3.09543999       1.04910995       5.91300995       0.98763704      -0.59247040      -2.78171836
O        2.14829003       7.39682995       1.75782001       2.01210167       0.37308905      -0.40924816
O        5.14263003       9.41761003       5.54930999      -1.09055628      -1.47037985       0.94484002
O        7.68560002       8.77565996       5.85233005      -0.40598929      -0.92240073      -1.69702436
O        7.40190000       3.98171004      10.14580000       2.05519125      -0.45494708      -0.08387408
O        2.77831006       7.34326004       5.34373005       0.92314763      -1.26550929      -2.64678707
O        8.55330996      10.19429996      10.36819998       1.41849856       0.38881778       1.66408320
O        9.99691000       2.64427000       3.19505002       0.90852923      -0.41132838      -0.43051062
O        1.37489996       3.28632003       8.68430004       0.78728761      -0.10047256      -4.46795949
O        2.10064995       9.41158996       6.24895000      -2.67980802       4.36476254       1.73569954
O        7.95473000       5.91148998       7.30367998      -3.30279623      -0.37982283       3.73708948
O        1.93898999       9.89554997       3.61214998      -0.29904601       3.80408811       0.29832461
O       10.66049995       9.69300997       7.58959999       0.97564695      -1.13037664      -2.13965665
O        0.01193506       8.82263003       4.91464003      -1.13902581       1.49807690       0.97916669
O        1.20791002       3.48961003       5.16600005       1.47587140       2.83973334       0.38722665
O       10.33729996       5.03552001       9.38766004      -1.13074998      -0.80159321      -0.39344707
O        7.40561999       5.30494003       2.71501994      -1.81493518      -0.91838850      -0.81361311
O       10.81450005       7.57731999       9.08802005       2.59324792       0.33080241       0.44183970
O        9.97075998       6.56594997       6.81477005       2.95965603       2.28315029       0.04339528
O        5.70919998       9.70742005      10.91919029      -1.70912568      -1.27712551       0.30214611
O        9.42942004       4.92537998       1.02374004       0.42115591      -0.59978118      -1.34882361
O        8.48893997      10.06010005       2.57332003       0.85618911       1.70456970      -0.85693276
O        2.77013001       3.29885003       0.47166105      -0.20062964       0.06027954      -0.37191461
O        8.84555002       0.49921703       4.75700004       2.14614072      -1.75331985      -4.39847142
O        4.52607998       6.32470005       6.89095998      -2.10269784       2.01592235      -0.06423455
O        1.49038001       5.81993003       7.14319003      -0.82205122      -1.17945744       1.38691194
O        4.87180996       5.00302996       9.36629995       1.98004429       0.32161160       0.42045760
O        6.89814002       3.28115995       7.67338004      -0.70571833      -4.33508215       0.04636539
O        8.28392998       2.09897001       0.76272396       0.82651551       0.08151507       0.00210912
O        4.33602000      10.04490003       2.79673998      -0.29387301      -1.72204802      -1.04263781
O       10.09030004       2.68973996       6.28230997       0.16461989       2.64880127       0.52531647
O       10.97669995       8.41739005       2.47847004      -1.65090167       0.88339463      -1.41341781
O        9.27152001       5.17055002       4.81962002       0.88829959      -0.17675038      -2.59718615
O        7.88109998       8.59278996       8.70335000       0.38699485      -1.47932049      -2.21299113
O        0.89268805       6.42338002       4.73941002      -1.64801690      -3.58915438      -0.03237853
96
Lattice="11.20698783 0.0 0.0 0.0 11.20698783 0.0 0.0 0.0 11.20698783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.76076519 stress="0.04935774681352784 0.008706104438744785 0.00447839395909877 0.008706104438744785 0.06064575449957783 0.006426017928572186 0.00447839395909877 0.006426017928572186 0.04421504027104575" free_energy=-2711.76076519 pbc="T T T" config_type=quench 
Hf       1.62200001       5.12995004       5.14617003      -0.87134019      -2.41568474       3.81924547
Hf       9.86147003       4.02464002       0.64996002      -2.80929286      -0.33521081      -2.06943234
Hf       4.42866998       4.63517005       8.66509999       3.81468853       3.01083012      -3.27186396
Hf      10.81270000       6.30753998       3.16868996       1.06000789       2.10032543       1.76331187
Hf       3.25113002      10.79570001       4.67921003      -0.79397110      -2.63031381       1.69276511
Hf       4.31185999       5.74414004       0.50105804      -0.96571931       2.11457178       0.46944625
Hf      11.16570005       8.66470999       5.90530000      -1.92511306       0.40478616      -2.91552736
Hf       7.43332001       6.65554004      10.12990003       3.05985463       1.42484331      -1.89286262
Hf       1.50415002       2.90032004       2.83782998       0.24695768      -1.67227098       0.85564301
Hf       2.64660000       2.99997997      10.51830005      -0.11035441      -2.76682488      -1.68074923
Hf       5.59631001       8.66664005       4.70548000      -0.45240500       2.48013515      -2.86751815
Hf       6.93033997       5.97306003       3.05903004       0.84279742      -1.81862018      -0.56313599
Hf       5.84673004       0.64298905       7.38489002       1.34205575       0.96046313       3.71806641
Hf       5.99516996       9.29823002       1.28480999       1.30129624      -0.94681282      -1.44531431
Hf       8.64588998       1.25177997       1.36327997      -1.02186193      -2.44122209      -0.86750287
Hf       0.09602394       7.11708997       0.22051205      -4.06135585       1.03997470      -4.04465841
Hf       7.66792003       3.44766999       5.95915003       2.26303789      -1.73510440       1.33899464
Hf       5.28232002       1.65314995       0.00616496       3.96875147      -5.67187817       0.96885686
Hf       1.94655001       7.35525998       8.96612002       0.29209456      -1.28573179      -3.03271108
Hf       7.96843003       2.93035006       9.36280996       0.94802916      -4.00986082      -1.02849828
Hf       5.08810998       8.30734996       7.78292995       0.66259290      -1.32690757       1.84524368
Hf       8.32729000      10.00310002       7.50031998      -3.86681388      -1.58419074      -3.38997070
Hf       7.93018002       6.58707005       6.64699997       1.66795740       1.49154127       3.00862326
Hf       2.38083995       2.20463002       7.11028004       2.82018894       1.47806671       2.51021484
Hf      10.64799998       1.27032003       4.94282999      -1.44087052      -0.28352151       1.29645231
Hf      10.68840005      10.38030000      10.32939999      -3.15195446      -0.54325184      -0.64565434
Hf       3.08326997       9.80722003      10.81649995      -2.60763253       1.04575644       0.42766308
Hf       4.71052998       2.94707996       4.77445004       0.55539409       0.66414179      -2.62515334
Hf       8.74289004      10.02480000       3.98722998       4.91065707      -2.13640727      -6.61294417
Hf       0.20956597      10.15499999       2.48575002       3.28670058       0.09402604      -2.76108005
Hf      11.03000002       4.23661997       8.59385997      -7.01892188       5.24442297      -1.55641928
Hf       2.99779001       7.83929998       2.86765996      -3.90731156      -1.33770739      -4.26160598
O        8.02254006       5.15153997       5.20987996      -0.91264095       2.96133306      -0.46100311
O        1.19931995       3.16263998       8.70975995       6.97953176      -5.54027841       0.95460078
O        3.08083995       3.79202005       3.92232997      -2.50709088      -0.97402652      -0.97192435
O        4.09697003       6.49250997       7.96549996      -0.80201328       0.54757848      -1.80050035
O        9.35141996       3.31946004       7.85433001      -0.98105255       0.14212192      -0.05083202
O        9.25929000       6.55784996      10.87286180      -0.91067582      -2.87367253       1.17236726
O       10.30530004       8.71877003       3.57959003       0.20713894       1.41083299      -0.30718679
O        9.29393999       2.63771005       5.17313998      -0.70563758      -0.33801129       0.73891005
O        8.60815997       1.19248996      10.42629998       0.03138274       0.69999611       1.61930701
O        7.91088002       0.70363802       7.56706005      -2.50606049       0.88293795      -0.74028460
O        3.18576997       5.52450998       9.91850004      -2.52025833      -2.09948518       1.66133116
O        4.55045004       3.26322001      11.17325300      -3.13662614       7.92752346      -0.55979849
O        6.89123005       8.23096000      11.17540004      -0.25445092       0.71293722       0.54017929
O        4.41188000       7.33469000       3.84668000       2.59676304      -2.11651579       2.41950921
O        0.09506350       6.61787996       9.33027002       3.06712404      -1.15029421       0.79299062
O        6.01376000       1.72642998       9.40743002       0.95083627      -0.32981258      -2.50076193
O        6.71574005       8.05655999       2.98628996       0.06997590      -0.53955458       0.66342357
O       11.18129458       5.24080004       1.13478003       1.49487002       1.65277998       1.39662769
O        9.10853999       8.55859998       6.05649998      -1.67311593      -1.60642922       0.80003535
O        2.86316002       5.96303997       1.84323996       1.44357823       1.17448916      -0.51777938
O        3.46730004       0.49855496       6.68344006       0.26347452       1.89481546      -1.00682401
O        9.01567003       6.05284000       2.71335005      -3.00001661      -0.60912172      -0.17087391
O        4.45027996       9.39065999       6.32345995      -1.00074182       1.30166720      -4.56280462
O        7.38055997      10.17639995       4.97498004      -9.42931429      -0.04790837       5.73695431
O        2.05393996       3.23582004       1.06397999      -1.30228689       0.52979715       0.88060981
O       10.45020000       3.07108999      10.20010004      -0.93303410       2.34111123       2.86224670
O        5.91843997       5.42021999       1.53693001       1.82549401       1.13274547       1.34313071
O        3.28530002       1.20604997      10.89576686      -2.05010379       0.82110369      -1.31617911
O        0.26984600       3.93675998       3.87748006       1.64790124       3.49585668       1.04589177
O       10.02319998       2.80007006       2.14291997      -1.18925405      -0.60260103      -2.53209871
O        3.74521003       2.78653000       8.48840995      -0.18585834       0.10678637       2.24446027
O        6.00707996       7.50343003       6.00580001       2.93845958      -3.59409083       1.97167984
O        1.52907996       9.88704001       4.23795002      -0.10261503      -1.03005367       0.11975682
O        6.79436996       2.02897001       1.35862000       0.61807276      -2.31877002      -0.04771240
O        1.13818998       8.34250998       7.23258997       2.28978703      -1.00979555       2.96964785
O        7.22723998       8.00551003       8.27872003      -0.48512980      -1.89138634      -0.27216758
O        0.78992700       0.94061302       3.34364998       0.39821386       1.51614753      -0.07326703
O        1.26256995      10.45863987       9.79323001       2.41380234      -0.42901513       0.49811466
O        0.88235798       1.99772997       6.09709000      -1.33533462       0.21111185      -1.75102291
O        8.59367001       5.79887004       8.25177003      -0.85176377       0.93439921      -0.93492913
O       10.60269999       0.11773703       0.83892900      -0.03214587      -0.03550197       2.43756919
O        3.70396002       8.84196004       9.10509003      -1.02191227       0.39711732       0.77222485
O        6.09895003      10.03640002       8.10324998       0.46868335       3.02392473      -0.78837319
O        0.76424395       5.13209002       7.17259997       2.02090448       0.26024719      -3.56232402
O        8.02531995      10.33090005       1.81274003      -1.68735458       0.63778018       1.18470677
O        7.62181000       3.77081004      10.96110002       2.29050732       2.35584418       0.43635288
O        4.46282002       7.82100995       0.64253404      -0.60179830       1.51625747       1.85947989
O        0.65853000       7.68493000       1.95337002      -0.06729325       0.16992895       2.75454288
O        4.75355002      10.80660003       0.29911215       2.44961025      -3.20989759       1.13424850
O        1.90266995       9.92416999       1.32710001      -0.56350578      -0.13837890       1.11819436
O        9.29267001       0.59341796       3.55247001       1.03245375      -0.37869622      -0.78473653
O        1.85922000       8.00478998      10.75430005      -0.08791370      -0.16218673       0.12145255
O        9.71277998       9.72398002       8.44991002       4.75644644       0.17936304       5.30453106
O        5.63835000       5.83219996       9.95306004       0.22103002      -1.30055458       0.44929978
O        3.41692004       3.98823995       6.35321002      -0.32695727      -1.52155753      -0.86072707
O        6.46288004       4.26580005       7.54663005      -0.11030157      -0.78550523      -0.06020925
O        6.21411998       1.98519002       5.86038004      -1.57467347      -0.05985435      -0.21012028
O        4.06780004       1.02007998       3.92678004       0.92317036       4.28276931      -0.10250812
O        4.12463000       9.64714995       3.03361001       0.89327516       0.36490438       2.37315082
O        6.18063003       3.86563001       3.66137997      -1.49306334       0.49817182       3.32629830
O       10.00970004       8.75754004      11.19051120       3.61180457       0.78916573       0.17785857
O       10.87641979       6.72910001       5.21452996      -0.39923139      -1.22171028      -1.33179054
O       10.47550000      10.68429997       6.10378999      -0.64972184       1.36658111      -2.79243739
O        1.78352005       6.68433998       4.17486005       1.44851302       1.06217562      -0.99243267
96
Lattice="11.23070629 0.0 0.0 0.0 11.23070629 0.0 0.0 0.0 11.23070629" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.419631 stress="0.06169986391427939 -0.0071458123476320305 0.009127965955899188 -0.0071458123476320305 0.06910613600435331 0.0010322487037504025 0.009127965955899188 0.0010322487037504025 0.09303405410170869" free_energy=-2711.419631 pbc="T T T" config_type=quench 
Hf       1.06871996       5.52912996       6.39155005      -0.75161305       1.21769191      -3.02486493
Hf      11.12309995       2.96900005       0.72808905      -3.02421287       0.68232070       1.29015365
Hf       4.58674006       4.97535001       6.22267998       0.02827698      -0.78535416       0.03406306
Hf      10.38540000       5.74254000       3.04646003       0.71787520       3.94130075      -2.97878887
Hf       2.50110996      10.89360002       4.38229998      -3.55184951       1.69983614       0.21353417
Hf       4.56868995       5.25921004       9.74618998       3.07138671       1.41762892      -1.51990111
Hf      11.04312834       8.96689003       5.39633000      -3.00541289      -0.20245295       0.07764663
Hf       7.47664999       5.01272995       0.00289370      -0.08975977       0.68762963      -4.01549783
Hf       1.62742997       3.39145003       3.55026996      -0.37985927      -2.84910073       3.66757314
Hf       2.15122000       3.27347000       9.90957003       0.55704831       1.49226242       0.63448888
Hf       5.18311998       9.54033001       4.97104000       5.82168845       1.14616412       1.73036541
Hf       6.32752997       6.49465995       2.93446002       1.27318204      -0.17534042       0.76709756
Hf       4.64944996       1.19950996      10.31440004       1.71882205      -1.46964289       0.31448462
Hf       7.27147004       8.75434005      10.99042432      -1.04862178       0.66189884      -0.07591238
Hf       7.37783999       0.89210902       2.40480003       1.67269338      -1.51704169      -2.39792140
Hf       2.53677004       7.30841997       0.32618003      -2.66403834      -0.06539254      -1.24014820
Hf       8.37400005       4.84495005       5.61630001       4.50503548       2.17331960       1.51008896
Hf       4.85732000       3.12770004       1.74234997       1.83063612      -1.02725708      -0.09580970
Hf       2.56744997       8.81072998       7.64134999      -2.73687182       1.88423608       2.25689580
Hf       7.92689002       1.99075006       8.25010997      -0.87998174      -0.12331817       3.65696988
Hf       6.08634999       7.91376997       7.85602999       1.72103560       4.67613274      -0.20177206
Hf       8.72737995      10.26630005       7.26632997      -0.67129515      -2.89075059       0.46088235
Hf       9.32012001       7.14389001       8.92848001       0.83834735       1.49934598      -1.98986076
Hf       2.98547000       2.32622001       6.97463001      -5.00488663       0.03065556      -1.76985647
Hf      10.25039995       0.94417502       4.22414996      -2.56453646      -1.69699365      -1.28166201
Hf       9.19445997       0.16596300      10.97419999      -1.82306918       4.04354489       1.46754320
Hf       1.85487996       0.08738444       0.49636296       0.05822988      -3.22117116       1.07325189
Hf       6.11571997       2.02038003       5.17714997       0.43358767      -1.19740331      -0.63467002
Hf       8.02235001       8.96576000       3.16433000       6.12225043       1.97453621       2.33428530
Hf      10.96710005       8.70084999       0.52187205      -3.54013107      -0.28354063       4.08708163
Hf      10.57960003       3.67610003       8.70933995      -1.53135238      -1.73775574       0.58746746
Hf       2.93563003       6.86387997       3.93483001      -1.16220839       1.47188485      -2.29386236
O       10.73769996       4.72400995       4.63304999      -0.43468020      -1.09138813       2.88602645
O        1.21417996       3.00010001       7.90452002       0.76678404       1.34385452       1.87504630
O        4.64802995       0.20536503       4.96429001      -0.99408426       0.22144905       0.25471057
O        3.08118998       6.22472004       5.73474005      -0.48094415       2.36955564       3.20113754
O        8.87457003       9.62997003      10.42199998       1.77771246      -3.07958221       0.82223925
O       10.70280526       7.62654005      10.27230005       0.19018019      -1.26195712      -2.38528446
O        9.38899995       8.17415996       4.57094002       1.85230121       1.16885354       0.34943802
O        8.47944998       1.90174997       4.32979003      -1.06620379       0.94016656       0.69276250
O        4.08664996       3.12912005      10.85680003       0.16351624       1.20501290       0.63048807
O        9.55059005       3.28134003       6.97473996      -2.51976926      -0.47410685       0.18196287
O        2.62677000       5.21501002      10.42170000       0.92622162      -0.41164718       0.43012432
O        3.49648005       3.69781000       3.00125004      -0.09471379      -1.32039369      -1.48175119
O        8.13705000       8.72767004       8.47210004      -1.23428096      -3.02482866      -0.72565095
O        4.77104998       5.57055004       4.26155001       1.46440323       2.41673486      -2.09475192
O        0.29148804       4.30221000      10.44790001       1.71583668      -2.69385502       0.36559076
O        6.30770002       1.11653997       9.41632998       1.59367323       1.32443854      -0.87047204
O        7.48452002      10.61839998       0.85684202      -0.37708273      -0.54822179       0.16298876
O        9.98198001       4.85959995       1.41676000      -2.20143839      -1.64327797      -0.93020083
O       10.13890004       8.94390999       7.32140996       0.25368513      -0.49449929       0.51582448
O        0.95067895       7.07902998       1.78672002       0.86191731       0.64412537      -2.42470276
O        3.44471997       1.78390998       8.72806996      -0.37941061      -0.09127815       1.44261712
O        8.33083000       6.06460004       3.77096996      -1.32657027      -2.69325327       0.45414126
O        4.21473998       9.08834002       6.87055000       3.57607401      -1.57577584      -1.67076424
O        6.86385998      10.49099998       3.57180001      -4.62412472      -0.11822022       1.48912176
O       11.15911739       2.16473998       2.81525999       0.69640080      -1.15213929       0.69381001
O        8.74353004       3.70386998       9.61553003       0.42291037      -0.41207594      -0.29899865
O        6.74264001       4.70569996       1.84477996      -2.25885685      -0.34748775      -0.56399695
O        1.93060996       2.04729004       0.64039700      -1.36968727       2.34280254      -2.15863208
O        0.85569604       4.28122003       2.21567999       0.60729622       2.40270778      -1.44592633
O        8.53823003       1.76930995       1.00382995       0.86619890       0.10309019      -0.08230269
O        3.76437002       4.26399000       7.95560997      -1.42333741      -0.79201505      -0.04478455
O        7.15781002       8.06892005       1.75029996      -3.70574986      -3.53036992      -1.79235677
O        0.54098705      10.25759996       4.01147004       1.70897891       0.65624196       1.02275193
O        5.91996999       2.04040000       3.14156996      -0.65939799       2.41654115       2.99640631
O        1.06931002       8.04853002       6.65411003       1.68090274      -4.14360457       0.10168017
O        8.10045003       6.86084004      10.55010000       2.49487597      -0.70079852      -1.29940386
O        1.53939999       1.51557000       5.50785002       2.13324158      -0.32938254      -2.31035643
O        3.40453998      10.82437934      10.43519999      -0.94321380       2.52499825       1.84523480
O        1.81723003      10.50059998       6.84935002       1.70151661      -1.49162221      -0.20035224
O       10.90439430       5.45157003       8.12989997       1.41481670       2.33985447      -2.23416195
O        5.99972002       9.02932995       9.39446998      -0.81038274      -0.91530788       1.40853047
O        5.92356000       6.46826004      10.84120001      -2.74576711      -1.83532910       0.70687647
O        6.72660997       9.24683998       6.32185004      -0.04827129       0.20343971       1.77188681
O        2.25124000       4.18109997       5.49964003      -2.25388314      -0.52607367       0.38779544
O        8.91204005      11.08339997       3.20079004       4.44258807      -0.33048535      -0.66724639
O        5.47477997       5.99826003       7.81898000      -0.59831018       0.83147058      -1.06238721
O        3.73106996       7.07737997       1.72741998       1.52675424      -0.47730634       2.77596987
O        9.59831999       8.13228998       1.93237004       1.15173597       0.59437832      -0.85551617
O        5.46726000       1.32895003       1.04164003      -1.62877167       1.18591770      -1.53763723
O        1.58144000       9.22228000       0.29434805       2.37810912      -0.31090681       0.10942462
O       10.80300000      10.92228425       0.55901402       3.94039465      -2.06187543       1.29961017
O        3.21308003       7.71041995       9.45626997      -0.75248081      -0.28289703       0.10673793
O        9.01159004       0.37356698       8.98547000      -1.71772583       1.97945584      -4.84085714
O        6.63239995       7.97750996       4.25028000      -2.85545444      -1.50914320      -1.01600640
O        4.31359996       2.92917002       5.66887004       3.11103861      -0.44321816       0.27672642
O        6.34087002       4.30339001       9.69052004      -0.55760543      -0.65562363       2.04038514
O        6.93652995       1.09055998       6.85892004       0.69310963       1.16888910      -1.65194000
O        2.41720996       0.09793603       2.44546001       0.50225847      -0.09622337       0.01137100
O        3.47615000       8.98394004       4.23955995      -1.94863918      -1.87651814      -0.79604143
O        6.70480005       3.97002997       5.61463000      -1.73646914      -0.35335282       0.66599832
O       10.79195629       1.70772997      10.27799997       0.93321007       2.31448825       1.13408530
O        8.46522999       6.26420001       7.09358004      -0.73600792      -1.85929407      -0.99528145
O        9.87126995      10.60095331       5.69665998      -0.56464949       3.19148785      -0.20740053
O        0.95496998       6.69900995       4.36112000       1.55892634      -0.39249211       0.89231816
96
Lattice="11.24074287 0.0 0.0 0.0 11.24074287 0.0 0.0 0.0 11.24074287" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.35215633 stress="0.021419710926042744 -0.006556170876313914 -0.011589217742254052 -0.006556170876313914 0.026111191648216067 0.006974590694264611 -0.011589217742254052 0.006974590694264611 0.025622099078878285" free_energy=-2717.35215633 pbc="T T T" config_type=quench 
Hf       0.94553903       4.56085004       5.28991001       2.09616264      -1.42062391       2.98759721
Hf      10.08660005       3.47330996       0.22788999      -2.94452104      -1.98666580       1.08973349
Hf       5.18447004       7.92359999      10.55010005      -4.94164131       0.18697230      -0.80297977
Hf      10.72580006       6.32209999       3.23796995       0.03929407      -0.79347350      -0.19206899
Hf       3.82490995      10.74779999       6.84663003       3.31080438       0.30403343       3.70679217
Hf       1.48774998       5.90692000       0.07120786       1.40457749       0.18531023       2.77143317
Hf       9.00189994       6.99832004       6.54700005      -2.43356643       0.80519770       0.91074706
Hf       7.80822995       6.44694002       1.05434998      -1.73989605      -0.41544920       0.03270712
Hf       2.10149004       2.75134998       2.13876996       0.56095983       1.59546256       0.35614452
Hf       1.13946995       0.88492197       6.91027995      -1.97646212       2.82567289       2.33435014
Hf       7.46781001       0.27680903       5.74275997       0.29190981      -0.99796325      -2.85280108
Hf       6.22852002       5.53982005       4.02288000      -4.18118943      -3.48455548      -4.37208294
Hf       5.06915002       0.91505897       1.98496996       1.59535567      -2.03487064       2.14544114
Hf       5.04403000       8.86039001       2.64182996       1.50640775      -4.48905879       0.49071401
Hf       7.64031000       2.81056003       2.32931000       3.13755010      -0.53929967       0.97804415
Hf       2.22171001       8.97170000       1.67883001       1.92688816      -0.88168697      -2.71327783
Hf       9.04218002       3.28298002       6.04207004      -1.45107902      -3.97874907      -1.10455550
Hf       4.89557002       4.46849002       0.65951698       1.03769962       0.92060935      -0.17926266
Hf       6.24263996       0.09572010       9.57818001      -0.17609830      -1.36974249      -0.16320695
Hf       5.76968998       3.99739004       8.21690997       1.21598235      -1.21092501      -2.26846546
Hf       5.68127996       7.36319994       6.70456997       0.76901770       0.32079978       1.91657644
Hf      10.47949998       0.95857503       3.46159003      -2.90551464       1.09983399       0.42189510
Hf      11.02049996       4.70559000       8.25228999       1.55455677      -3.34540923       4.27863682
Hf       3.60761998       1.86174995      10.06559998      -1.09595930       0.91276500      -3.71823714
Hf      10.54260000      10.79529999       0.31250299      -4.98525737      -2.63333141       0.20686788
Hf       8.67426005       8.79133003       9.81316999      -0.97641071       2.51666305       0.72950174
Hf       0.38940204       8.98944003       8.28563003       5.95531027       3.95262072       1.26419698
Hf       4.13568996       2.80918001       5.01085002       0.35558268      -1.72484599       0.09249459
Hf       8.00487000       9.89521999       2.52812996      -0.90156852      -0.19183365       0.05457708
Hf       2.82943999       7.01047004       8.42603995       3.79373511      -1.86092457      -4.52247959
Hf       9.42427996       1.42884005       9.02946000       1.18971218      -1.76813641      -3.65862473
Hf       2.74416996       7.60784999       5.06505997       2.92244449      -1.72033674       3.72790194
O        0.12833702       4.37997996       1.13756003       4.74857523       2.20067319       0.95361064
O       10.97392585       2.69691995       7.46842004      -0.12550609       2.33367270      -2.00741276
O        6.16942001      11.00410005       6.97586002      -3.33329335      -1.33552486       3.70170935
O        3.92649996       6.46068003       6.71779999       0.51113762       0.93659918      -1.97791997
O        1.39314001       7.68124002       9.29302001      -4.51453410       3.43588091       2.63365706
O       10.63240005       9.51139999       9.90980002      -1.10407411       0.10329863       1.49624206
O        9.60197003       5.08169997       7.12950996      -1.54171297       3.54463376      -3.04984474
O        0.59433101       1.67630995       2.21423997       1.18464838      -1.45905138       0.18215909
O        5.48479998       0.43949900       0.24855710       0.08636812      -0.38618610      -3.48017565
O        7.47091998       3.76702001       6.99079998      -0.17165916      -0.93494686       0.09700070
O        6.01706995       5.87907005       8.28516005      -0.84920146       0.48390710      -0.89820098
O        3.04573998       1.99721001       0.60864104      -0.84825565       0.10606829       2.29025536
O        8.98122001       6.65177996       2.50979002       2.56581211      -0.73836692       1.89144509
O        4.41938000       4.56874003       4.36728995       2.49226049       0.91960882      -1.23388183
O        0.27041698       5.73602002       9.96743997      -2.06591588      -2.20173537      -1.46122075
O        4.55739002       3.67958996       9.87315003       0.80552089      -0.15165269       1.07706419
O        8.48424002      10.93109997       9.59490005      -0.51062522       1.38897134      -1.50084961
O        9.65654001       2.41150995       2.00359003      -1.77121837       1.31061104      -1.93649184
O        8.93576998       1.08634001       6.73830996       0.25480887       3.11690214       2.75160080
O        2.30512003       8.25972001       3.36951002      -0.13745934       2.01496708       2.15128677
O        2.11669000       1.98527998       8.95512002      -0.24750188       0.35935499      -0.21087372
O        8.95573995       2.05171996       4.37914995       1.46594193      -0.87854982       1.05381179
O        0.40049901       0.80986596       5.00111003       0.49656749      -0.65368234       1.69976923
O        6.18421002      10.30929996       2.79557005      -3.92167144       3.60138771       0.13798423
O       10.47179996       1.35150003      11.03680005      -0.87916095       2.47142054      -2.92141585
O        5.60227002       6.32175996       0.06555714       2.92353281      -2.84181969      -1.42893513
O        3.07881002       6.27965000      10.11480003       0.79154066      -2.68834659       3.93845538
O        9.63564999       3.66376996       9.43406998       0.19345431      -2.43357002       1.47653184
O        0.92333395       6.98043995       1.74101999      -0.77959144       0.36555385      -0.95380695
O        0.87841797       9.98068999       0.78794595       1.98296341      -0.15455472       0.91354660
O        2.06839999       3.17188000       4.70519995       0.53664093       0.45286572      -0.53679876
O        8.47661003       4.56221995       0.72061997      -0.35490493      -1.04893712       0.06763717
O        9.81020996      10.32859998       2.82681999       5.33867132       3.15674303      -0.26237396
O        3.11698999       1.23781003       6.23241999       0.09819656      -1.90920718      -0.25614882
O       10.05730004       8.36087005       7.69399005      -4.63011574      -3.42462709      -1.88587307
O        5.77853004       2.72347002       1.44446997      -0.78794798       1.43752439      -0.20507903
O        3.48522998       1.84371002       3.08077996       2.05444331      -0.71231532       0.73003737
O        3.84924998      10.18500005       1.90843006      -3.03024898       2.39532403       0.08362127
O        1.92148000       8.06121995       6.94736002      -1.52485902       0.96083381      -3.70265437
O        1.35473995       5.21648997       7.32106998       0.35836655       0.18611820      -1.65461841
O        4.23960995       0.38725708       9.00740004       2.24437984      -2.41278870      -1.45972691
O        3.94964004       7.86641001       1.04787003      -0.87345769       1.96673481      -0.70430826
O        7.39474001       8.01123001       7.74064003       1.12132845      -0.61112740      -0.87758197
O       10.72089999       4.26704995       4.12641005      -1.25261740       2.45286767      -0.21851852
O        6.93698998       8.07826002       2.17650997      -0.45388613      -0.37590217      -1.39667608
O        6.49861000       9.19233004      10.28230003       2.79847188       1.03058324      -0.66173050
O        4.93307004       7.34426997       3.89534995      -0.90207751      -0.94242704       2.35066071
O       10.03869998       7.14668997       5.00406005       1.20384686      -0.59242346      -1.56629614
O        6.17690994       1.29165005       4.81586000      -3.31703166       2.51453929      -1.27281768
O        4.32798995       8.31741997       8.77530995       0.19959684      -0.37332511      -0.65666269
O       10.99599997       0.35705714       8.23292005      -1.12767745      -0.65638357       0.63949958
O        2.01831000      10.48079997       7.92675998       0.41634857       0.54124124      -3.19887235
O        6.77278004       1.78263996       9.08661996       1.16705206       2.36516395       0.14413809
O        6.17448003       5.34095995       1.98714999       0.91652867      -0.69520968       1.64695024
O        4.63399996       3.59037005       6.68085999       0.66969060      -0.13293175       2.60363344
O        7.09232997       6.33596005       5.43159002       2.11663374       3.15905180       4.68630542
O        7.90492001       9.93449998       4.58334996       0.42757278       0.24475409       0.99579794
O        3.24883997       4.84059998       1.45901999      -2.46408661      -1.28540202      -0.54924049
O        4.42712004       9.18465003       5.78681997      -1.51930873      -0.95043597       0.09272705
O        7.56205003       3.94402000       3.88129003      -1.26386916       2.59394843       1.70066380
O        7.58318005       0.91782801       2.39302005      -1.27130303      -0.62685606      -0.76133300
O        9.04987004       7.45129005      11.16269997      -1.10912466      -0.09679041      -2.04874635
O        8.51479000       9.98665995       0.56717900       2.74736603      -0.49169525      -1.03306017
O        1.53435005       6.10755996       4.40393994      -0.18915605       1.26690844      -0.16596509
96
Lattice="11.32278042 0.0 0.0 0.0 11.32278042 0.0 0.0 0.0 11.32278042" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.76027046 stress="0.04965637724776866 -0.020587732601871207 -0.004239804470875475 -0.020587732601871207 0.04263265521618577 0.0017050132704070976 -0.004239804470875475 0.0017050132704070976 0.036656807724902735" free_energy=-2708.76027046 pbc="T T T" config_type=quench 
Hf       2.59528001       4.96365002       5.97467003       0.08141683       1.88626927      -1.78201304
Hf       9.54546000      11.19964937       0.36956695       0.92741821      -2.27163582       1.33726899
Hf       3.58009004       7.28358005       9.57905004      -0.93029657       1.43100983      -0.18195985
Hf       9.77425002       7.36566002       3.61171004      -1.02991976      -2.85503408       1.15584688
Hf       2.62782994       1.05913005       6.09360995      -3.21229575      -4.04433617       1.97001750
Hf       4.18738001       4.18912995       1.90135005      -1.37034887       0.05744762      -0.34552510
Hf       9.10798003       5.78635996       7.80465995      -2.12185544       2.99303585       0.89247514
Hf       8.14190999       6.89698998       0.27124604       3.55860259      -1.86854694      -2.34149464
Hf       0.32834399       5.41300996       1.26907002       2.43687595       0.67350924      -1.23012029
Hf      10.96340001       2.51840999       9.81583995      -1.36002708       1.62597450      -1.36817504
Hf       7.65613995       8.87153003       5.81932001       0.58509381      -0.31475138       1.31951253
Hf       5.80017002       5.51197004       6.63142006       1.01770106       0.51965981       0.56164420
Hf       6.00052005       0.66708999       2.14845999       0.22906044       9.82203720      -4.60194910
Hf       3.94549995       8.63767997       5.58668998       1.40553062      -3.61272944       2.19400516
Hf       8.72162004      11.30987562       3.99971002      -2.74587829       2.53100908      -2.03177445
Hf       2.73369998       1.75155000       0.40191704      -2.04764364      -1.46987983       0.48027308
Hf      11.21849999       3.08219002       5.79703995      -1.74696167      -1.71796532       2.28962232
Hf       5.93034995       4.42678005       9.94234994       2.34238469       1.60378737       0.00385526
Hf       3.40993005      10.79850002       9.64604999       3.04126360      -1.01198245      -2.06394773
Hf       8.41374005       2.80140001       7.44281005       0.57209923      -1.97784843      -1.49472343
Hf       6.87620000       5.48886999       3.02160998       2.93872886      -0.07107013       0.18731884
Hf       0.50074102       1.70863995       2.71171001       1.59656926       2.17457933      -1.92111340
Hf       0.39609101       6.45435000       9.47270003       1.80998058      -1.21692236       0.53626487
Hf       2.64542996       3.93273000       8.57890002       1.20088891      -0.15922040       6.51105518
Hf       1.46594000       9.24681000       0.63102704      -2.12709382       0.41157734      -5.15598154
Hf       6.47670004       8.75274999       8.84540996      -1.92922996      -0.11632263      -0.73624088
Hf       9.54517998      10.98809998       7.77895000       0.80971700      -2.77716346       1.37374995
Hf       5.53696995       2.78771994       4.87982997       2.55619384       0.92538980       0.18855845
Hf       7.02503999       9.27922995       2.37968997      -4.27610165      -4.83353077      -1.02429305
Hf       0.55361704       7.86221999       6.59559999      -2.22383909       3.85267948       2.30361660
Hf       6.73971996       0.95126800       9.69345995      -1.51715906      -1.31338541       0.30806497
Hf       2.19311998       6.89012996       3.43712001       5.27517284       0.38792295      -4.00463194
O        2.15704006       5.44619001       9.90879998       1.52050082       0.43316211      -0.32747121
O        7.56848997       5.10462000       0.70611304      -2.54842601       0.17375206       0.62381107
O        8.07375998       9.16414000       7.85733002       0.22277267       1.24431487      -1.17708005
O        4.09359002       6.43264004       6.58637000      -1.36218531       0.56452785      -0.49531520
O        3.31326997       8.79460000      10.96230000      -2.15264037      -0.84628358       0.02648702
O        7.30025001       8.58214003       0.30225098      -0.92705098       1.52471373       0.64840496
O       10.09589998       4.11133995       7.29263997      -0.50762583      -1.26102978      -1.42594661
O        9.73892000       6.55005003       1.46348001      -0.52649537       0.81703041       1.34165884
O       10.62210005       9.46606998       0.56184203       0.30832556       3.79051113       0.87566769
O       10.58379995       1.35681999       7.88146996       0.59878819       1.68499499       1.64948225
O        9.48186005       2.19655996       5.47227996       1.15828627       0.65606441      -0.19469908
O        3.19138997       0.18447697       7.72975002      -0.47215034       1.40564891       1.29421167
O        8.50139004       8.81912005       3.82668005       1.57851589       0.05474264      -1.66041808
O        4.22246999       2.07696003       1.94312001      -0.39830330       1.52552129      -1.07159631
O       10.95930003       6.27177005       7.27868000      -1.09039830       3.48226277       1.01001684
O        5.82933999       2.63678004       9.30475999       0.70682757      -0.18912003      -0.42316130
O        8.95975000      11.03539999       9.92538004      -0.12888078      -0.13247754      -0.98320372
O       10.07989999       0.93978398       2.62378998      -0.90234234      -1.50361302       0.58494732
O        0.64547797       4.48394005       4.81841996       1.98236616       0.82174875       0.11410369
O        3.93833999       7.82287004       3.94019998      -0.48348078      -0.00759542      -1.87527174
O       11.22369998       4.91496999      10.78760003      -1.42568792      -1.46804953      -1.88283850
O        1.38261000       5.08156999       7.78276996       2.29467157      -2.03159875      -4.08131758
O        2.14555004       2.81110001       6.84951005      -1.20071402       1.25420617      -0.50746520
O        5.36815998      10.46099998       1.70669005      -0.75758454      -6.43133645      -0.13372922
O        2.05788001      11.19310005      10.97399995      -1.38176642      -0.45609964       0.57182388
O        4.40806995       3.95868000       6.30245999      -0.63482645      -0.13467055      -0.67712372
O        5.70850996      10.51680000       9.01565997       1.55468091       3.08483694       2.70892715
O       10.79330003       1.44675004      11.28953719      -0.53688788      -0.57012210       0.57295579
O        2.21138000       8.45888998       1.99049996       0.36510701      -1.93373174       4.92904486
O        1.01631001       3.51336999       1.44133005      -0.91473125      -2.60624418       2.38847812
O        8.48436001       5.89001005       4.13935002       1.58327057       1.02523390      -2.34963401
O        4.61449001       4.68888000      11.25347810      -0.50257431      -1.20553243       3.95211554
O        2.03376000       0.80840202       2.02627995      -1.82916443      -0.35568179       0.20846245
O        4.00252000       1.50335998       5.05983002       3.46357577       0.94505188      -1.88754455
O        7.76972000       6.94913999       6.50253001      -0.49257678      -0.48818498       0.36772386
O        6.89058004       1.12519995       3.72168005       2.11093735       1.27254029       2.27948254
O        7.13185004       1.32790998       0.21754900      -0.05157679      -1.41376593       2.30562247
O        4.15375996       1.18432003      10.69800004       1.78978220      -1.78952699      -1.85087941
O        2.56489997       9.69552001       5.93628003      -3.80984103       3.20581033      -0.23559812
O        1.90599001       7.43296998       8.34564995      -0.95360182       0.99372539       0.19745798
O        4.01841005       9.07850004       8.82644996       0.34888696      -3.52653825      -1.71788460
O        8.26277999      10.57940003       1.90227999       1.04863770       2.84693387       0.05480148
O        0.49822702       7.49976001      11.00280000       1.78844509       0.79361230       1.11254468
O       10.03530001       8.23064005       5.57058004       2.09834407      -1.47040576      -1.11695287
O        6.36698003       7.27213997       2.61900995       0.95019676       0.12371118      -0.45785758
O        5.99909995       6.82528995       9.39750998      -1.14323837       0.97086795       0.22105990
O        6.25962003       5.02375995       4.82921997      -1.15308641      -0.58914881       1.31001100
O        0.30960999       6.88521995       3.12912000      -1.08853346      -0.55005881      -0.16435718
O        6.98869001       2.53002003       6.11038997      -2.91739587       0.95236426      -0.99666815
O        4.44958005       4.89702995       8.84020001      -1.30567166      -0.09320818      -2.55820423
O        7.81261998       0.82623903       8.09529002       1.14677008       2.04618659      -1.72821414
O        1.67789996       2.56798995      10.08509997      -0.16429294       1.22687850      -2.09166217
O        8.85658000       3.32154001       9.24016002       1.49919339      -0.83316434       2.47814678
O        5.90463003       3.62492995       2.85874005      -0.79058749       1.09659857      -0.11403953
O        7.34172004       4.85138001       7.82498004      -0.81075696      -2.05281788       0.22564446
O        6.83331995      10.13100003       4.18798997      -1.61042172       0.07323581       1.08275952
O       11.03410002       9.59030002       7.76591000      -0.39480298      -0.10281238      -1.04459929
O        2.36622005       5.66390998       1.27984003      -1.31413760       0.51880691       2.40145975
O        1.95515998       7.06571005       5.43702003      -0.25418939      -1.56583090       0.05292345
O        0.91243799       1.60245004       4.57496999       0.55140950       0.19576499       2.44195265
O        8.80854004      10.86570004       5.79208001       0.59039815      -1.70069850       2.31803138
O        9.00450997       6.92435997       9.74021997       0.59095017      -2.17720141      -1.83887707
O        5.56639004       8.75570999       6.65260000       4.52839231       0.26640871       0.42005267
O        3.57544997       5.18199999       3.57657002      -1.18745214      -0.84878445       0.97013032
96
Lattice="11.05834808 0.0 0.0 0.0 11.05834808 0.0 0.0 0.0 11.05834808" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.52302166 stress="0.042091019912852794 0.018981708979634616 -0.01181668487993955 0.018981708979634616 0.02205157351026552 0.0065243232576821285 -0.01181668487993955 0.0065243232576821285 0.03774414211574545" free_energy=-2712.52302166 pbc="T T T" config_type=quench 
Hf       3.91218998       4.75678005       5.43384997       1.17405891      -3.50925910       0.95326928
Hf       8.03372002      10.26969998      10.13649997      -0.75684232       0.06005119       1.09349477
Hf       3.67721004       6.47084004       9.17393004      -2.94510262      -0.00868911       2.95335518
Hf       9.30350999       7.23073002       4.52871998      -1.36118091      -0.93360700      -1.74268556
Hf       3.41493002       1.13003003       6.21270005       3.11905173       0.82457559       1.43718988
Hf       0.98426198       2.27046995       2.12927995       0.97945098       3.03691021      -3.47152353
Hf       9.34493998       7.12338995       7.90406001      -3.44238733      -1.84644816       3.02886125
Hf       6.15360998       7.76412999       0.74951095      -3.16824489       0.16836329       1.71533767
Hf       9.21366003       6.34207000       1.23119003       0.68699976       0.50071747       1.30287957
Hf       0.06867555       4.10334005      10.46100000      -0.06863927       2.48943554       3.73860851
Hf      10.74079998      10.26129995       6.30902003      -2.50889766      -1.05549417       1.96185974
Hf       6.03553005       7.16550999       7.07026001      -0.20879502      -3.81036906      -0.80921550
Hf       8.09948004       2.50955995       1.34623003       2.13978930       1.52428776       0.52362598
Hf       3.97021999       7.54478998       3.80203004      -1.58174646      -0.80534894      -3.90228130
Hf       8.96821004       1.43314997       4.78315001       0.33976935      -0.64031853       0.43193734
Hf      10.12310001      10.12049997       2.18134995       2.09136370      -0.38956018      -0.59232669
Hf       0.63792602       1.74183999       7.59590996       1.34638449       1.04137008       0.56110122
Hf       6.76890996       4.97376995      10.06509997      -1.25313525      -0.19789951      -2.49150070
Hf       4.25465995      10.00999998       9.73949001      -2.77683782       2.04084229      -0.69991280
Hf       7.92197995       4.12254995       6.35185000      -1.27925660       3.87016164       2.70651344
Hf       6.45678997       5.43710997       3.18965002       0.14504570       0.58771011       2.72629179
Hf       1.92161998      10.39560005       3.71156998       1.63918594       1.85957621      -0.24253245
Hf       0.67086497       5.33638003       7.32903000       3.22162557      -3.74009105       0.68711606
Hf       3.04680004       3.08103005       9.84559995       4.38918202      -4.21993957      -1.66465911
Hf       1.83903005       8.32504999       0.66653795       1.78814105      -1.65083267       3.29342483
Hf       6.78594004      10.70859995       6.56900997       1.25734774       4.32308082       0.21681024
Hf       0.24566297       9.51947997       9.61362997      -0.05697907       1.88497294      -0.31028850
Hf       4.49313997       1.95007997       3.19638002       0.32349239       2.67984865       2.07737390
Hf       7.01935003      10.51290004       2.73331998      -1.26114487      -1.41122922       0.84910799
Hf       2.76319997       8.54513998       6.81235998       3.50261815      -3.69622422      -1.14777087
Hf       6.51728002       1.98025002       9.64776997      -1.08574057      -0.28818651      -1.50511478
Hf       0.83545300       5.62763005       3.18420997       0.80219500      -1.52110254      -0.94017065
O        2.01569003       4.49872001       9.46011998      -2.37941595       5.81346594      -2.89909422
O        7.88396002       7.22731001       2.63453996      -3.00773050      -1.97369792      -1.60093579
O        9.78161999       8.06460002       6.37194004       1.83051974       0.41489781      -1.17657999
O        4.86084995       5.65257005       8.06020001       1.03044732       0.69202000      -3.95952665
O        4.42571998       0.08385191       7.37146995       2.63085603      -3.52722333       0.78656156
O        5.89421000       9.25674004      10.09900000       5.17245671       0.03795167       1.88188860
O        8.72461996       3.30616000       4.90783001       0.98352931      -0.30045751      -1.75236979
O        9.49942997       5.54394003       3.02266000       3.11708355       0.42956570       0.09860056
O        7.80548003       9.34479003       1.18099000      -1.09423029       1.83627047      -2.00881391
O       11.04979998       0.09223215       8.51363995      -0.26468295      -0.25742762      -0.78856969
O        7.71790002       6.21236000       5.16334995       0.94056387       1.22992207       0.05700885
O        2.55032003       1.64845003       8.52503004      -2.31799138       0.69656530      -2.42791993
O        9.33760000       8.96575995       3.46604004       0.29931008       1.35640145      -0.37862490
O        6.20386000       1.21238995       2.37641003      -0.30426461      -0.18124803      -0.60916791
O       10.23399998       6.20758998       9.36733004       2.25633709      -0.62369573      -1.82942814
O        6.20011001       4.87408004       5.89660999      -1.54119953      -2.92722081       0.52154257
O        7.01707997       0.41175505       8.60528999       1.76009718      -2.71662006       0.31692829
O       10.14499997       1.15884001       6.29302003       4.28732068       1.60794445       0.00156230
O        2.15625999       3.93095003       6.63882995      -1.57322926       2.12965779      -0.15493895
O        5.11872996       8.65088997       2.77688003       2.09151227       1.95312180      -0.63127514
O        9.11124999       4.70984997       0.18724305      -0.89009522      -2.40782264      -1.71645896
O       11.01670002       3.42587004       8.37080999      -0.15224061       0.05759695       0.27798366
O        4.76436995       4.01921002       9.76010996       1.88128731      -0.36120613       1.07224629
O        8.23099001       1.18257996      10.84249996      -2.09512345      -1.13861371      -0.45087939
O        2.02887004      10.15389995       9.91933004      -0.44434977      -1.30644136       0.91067221
O        4.03738995       2.62337004       5.36440001       1.89827109       3.82824409      -1.86972992
O        4.09487002       0.41841704       4.33846000      -1.58713030      -1.57558636       0.06566710
O       10.20800004      10.28890004       0.11941003      -0.02936780      -0.60258946      -1.31185245
O        2.42574995       7.56202995       2.53081996      -1.62782423      -0.86390218      -1.38905210
O        0.43023797       0.69948298       2.93859997      -2.55425136      -0.81624775       1.99318866
O        7.45364000       6.54501999      11.03920000       1.57954143       0.67328461       1.41336117
O        1.76358004       3.06229003       0.09935605      -3.75593191      -2.64603299       4.34361213
O        1.37983999      10.00899998       1.92671003      -0.77716306      -2.24974110      -1.35912324
O        2.96372000       1.61194001       2.16352997      -0.52387555      -0.05034942      -0.00235138
O        6.65586998       8.94153001       6.62363003      -0.96825522      -6.44162877       1.52034331
O        7.19722997       3.82157003       2.69675003       1.60831964      -1.73331548      -2.12206943
O        6.67887002       3.16597995       0.11485189       0.75048376       1.84520418       1.31363283
O        4.72675996       0.98288699       9.89786999       0.64822390      -0.41965702       1.18295497
O        2.65888005       8.80297001       4.76666998       1.51821413       0.16124388       1.90885277
O        2.09680998       6.73415003       7.77083998       0.28461385       0.85268411      -3.64133524
O        3.73697997       8.61217005       0.22428995       1.29482586       1.52807161      -0.43920670
O        8.70512000       0.70956101       2.79439004       0.27567908      -0.90847898      -0.98101527
O        1.84735997       7.40278000      10.04509995      -0.98839356       0.76602782       0.26286751
O        0.35344604       9.92015997       4.61953003      -0.48474981      -0.76946452      -1.98898290
O        5.04248995       6.21755002       2.06273999       2.19327866       1.46851132      -0.59560966
O        4.27654995       8.38067006       8.19832995      -0.55437998      -0.44908478      -0.07582291
O        4.67242996       6.80707000       5.55195003       0.02561188       1.27019098       0.86993678
O        0.01496891       6.46044995       4.78529002       3.00688497      -0.08675286      -1.63983376
O        9.97285002       5.41831001       6.53511005      -1.92979095      -0.61263755       2.38239229
O        5.31841000       6.68706005      10.23069995       0.45942327      -0.48381298       1.31452704
O        7.88024995       1.27434999       6.23730000      -3.67274833       2.66295864       0.37005980
O       10.20090003       2.68641003       1.07197005       0.53299955      -0.71483876       0.41023412
O        7.54141000       3.48745995       8.62910005      -1.35424518       0.30092988      -0.32154291
O        4.72640996       4.24700005       3.55682997       0.92429418      -1.59293202       1.08346373
O        7.54080997       6.15781005       8.14391005      -0.25600330       1.22728337      -0.51541707
O        8.87986003      10.14539995       6.23098005      -1.45336909       1.18014345      -0.06263891
O        8.97168999       8.98041005       9.06972999       1.39537396      -0.64225789      -0.44219363
O        0.64709903       5.28827998       0.99246496      -0.80976890      -0.58502735       0.85354681
O        2.81316004       5.59976003       4.20968000      -2.41667576       2.25450374      -0.80935150
O        1.70595002       0.70344497       5.87487005      -5.49945593      -1.39254826      -0.03872068
O        1.18136001       9.13158995       7.19363004      -4.35110466       1.95160062       2.66485516
O       10.61679996       7.65921005       1.08157003       1.49984665       2.75723104       0.13753054
O        6.91770999      10.39194913       4.58611004      -0.48487104       1.03168818      -0.68794240
O        1.22768000       3.54212004       3.48270000      -1.22406869       2.17607420      -0.07582243
96
Lattice="11.18420872 0.0 0.0 0.0 11.18420872 0.0 0.0 0.0 11.18420872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.39174058 stress="0.048009814917653805 -0.01286497534816606 0.010665416732562024 -0.01286497534816606 0.04271222853434862 0.01217787954629977 0.010665416732562024 0.01217787954629977 0.06695370982659642" free_energy=-2717.39174058 pbc="T T T" config_type=quench 
Hf       4.67376003       2.42945004       4.18047995       2.91366611      -0.19125223       0.53719456
Hf       7.90142995      11.11399996       0.62198595       0.91658768      -2.86815368      -2.01033634
Hf       3.59391003       6.90989002       8.45931003       0.72603472       0.54784519       0.56794649
Hf       0.93742604       6.13848998       2.75779995       0.18771967      -0.53799984      -3.41632959
Hf       4.22009006       1.71538998       8.35664000      -1.29612575      -0.38472247      -1.57162949
Hf       0.10446800       2.90005000       0.45385195       1.65569302       0.47156233      -2.63013847
Hf       6.94816003       8.14783999       9.39908005       1.53430379       1.21327540       1.21993455
Hf       4.11509997       6.59866995       4.20762000       0.22070367       0.24029539      -0.71310478
Hf       8.65532000       5.71986996       0.17488501       1.79763076      -0.24459815       1.00204180
Hf      10.93379999       7.76568006      10.92709998      -0.84741101       1.25839050      -1.98718132
Hf       0.43782699       9.54717005       4.46785998       1.15664985      -0.68271192       3.08903012
Hf       6.42681999       3.66329999       7.05164997       2.30658191      -1.00001785      -3.11655198
Hf       7.95674996       3.01661003       1.14151000      -3.61738520       0.60044633       4.69194012
Hf       2.20849000       4.43431004       5.72787003       0.13152045       0.21001893       2.01475446
Hf       9.30676000       2.08959000       4.57560004      -2.56476191      -5.19930334      -2.95707840
Hf       8.82144006       8.54142997       2.88351001       5.35218847      -1.83829208       0.36140111
Hf       1.22599003       1.38705002       6.20415996      -2.60844666      -2.54011357       1.41055040
Hf       5.61405001       4.96503005       9.91024995       0.19768078      -0.75313518      -0.20163050
Hf       4.51477997      10.31650000      10.15729995      -2.83137363      -4.78307760       0.44858551
Hf       9.72846999       4.03362995       6.89289002      -6.90563247      -0.46341073       0.45700286
Hf       7.72404002       5.47419998       4.11953004       2.93400810      -2.93831308      -0.34393969
Hf       1.58662003       1.08339998       3.02764996       1.28169598       1.49099540       0.90164822
Hf      10.17839997       7.87825001       7.80495005      -0.13190045       0.60305721       2.39916445
Hf       0.40401802       4.99258000       8.91725003       0.90776235       0.65577912       1.47842810
Hf       2.20283996       9.02080003       1.66598005       1.35524879      -0.51983082      -2.23775557
Hf       6.71797000      10.33000002       6.72379004       3.93620478       1.57425101      -0.55194107
Hf       0.75088697      10.80239997       9.34102003      -1.37814981       0.69971805       2.22634909
Hf       4.72896999       1.76648996       1.11135995      -0.62605587       1.78607188       1.03408301
Hf       5.65725003       9.72302999       3.75247997      -1.01229619       4.44069867      -4.18133046
Hf       3.52242001       9.68130998       6.47684998      -1.10018885      -0.98904224       0.24036883
Hf       9.33573997       1.27177997       8.60492999      -1.17388388       2.15679343      -1.84778513
Hf       2.84077000       4.99957001       0.54905998      -1.06586766      -1.47741110       1.10529560
O        0.73246904       7.03328002       9.05733000      -0.11430481       0.38111080      -0.85559701
O        7.07102997       8.85581998       2.81401995      -3.54270274      -0.15630092      -0.69388685
O        0.15212503       8.48119999       6.47301995      -0.10179318       0.76276987      -2.02184024
O        3.81163000       5.95102005      10.37590001       0.60659065      -0.15204545      -1.48068293
O        4.83632005       0.03065290       7.49675005       0.27775747      -3.00707443      -0.02954661
O        8.95066005       7.79743996       9.91713003       1.76140526      -0.73057324       1.23388729
O        6.77846997       2.87294999       4.84883003      -0.25481574       1.13497403       0.66117241
O        1.83125995       7.05264995       0.68329498      -1.45278982      -1.15072316       2.24010180
O        9.03190998       9.42410002       1.16045001      -0.10932660       1.92231135      -0.41006835
O       10.18099996       3.30733001       9.05177000       1.01976430       0.30210027      -1.78103938
O        9.96028005       6.86651005       1.46763996       0.42360892       0.91545539       0.11219613
O        2.47550001       2.00867997       7.52264004      -0.65637738       1.38847822      -0.74555276
O        1.00141000       8.10533005       3.13291999      -0.86700601      -1.57653728       0.03449559
O        7.30241000       4.19912000      10.55379995       0.82515377      -1.43221106       2.66611105
O        9.92767003       5.87183999       7.64475002       1.79656114       0.29458341       1.12402362
O        7.81598003       5.11456001       6.65152998      -0.78207870      -1.72826952      -2.18432654
O        3.44490002      10.44169995       0.74463701       1.56119238      -1.11094531      -0.69291174
O        9.83452995       1.81998000       6.48095995       1.36896098       1.22670039       1.05203538
O        2.24015003       2.45633005       4.89740999       0.41906313       1.39063195      -1.63113309
O        3.85002998       8.47702995       3.42567996       1.36613621       0.52142464      -1.54969827
O       10.60650005       5.78705004      10.50410001      -1.04933945      -2.45626724       0.17824337
O        0.38626298       4.21223997       6.63153005       3.15856009      -0.69938580       0.49450027
O        4.23947005       3.61118997       0.17775096       1.36316686       0.30222416      -0.48333902
O        6.35981999       0.62706302       1.37017003       0.40215927      -0.83902980       0.40069463
O        3.17774999       8.90542004       8.24152004      -0.11129959       1.34588756      -1.03160302
O        7.57614004       0.21863797       8.04642998       2.89346121       1.44033429       1.08213140
O        4.74157996       0.42641496       3.54131998      -0.13260589       0.58055202       1.02134509
O        8.40105003       1.72114000      11.08820001      -0.44256136      -3.64936372      -2.76825069
O        3.27432999       2.28661002       2.35895004       0.00224419      -1.16873857       1.23191833
O        9.84988005       9.72254001       4.15304005      -2.18301727      -0.62002418      -1.34249014
O        6.11332003       6.32057997       4.09809998      -3.89470174       1.82499985       0.55904993
O        9.62695003       3.71543004       0.80913097       0.64411327       3.97609133      -1.11488583
O        1.45752004      10.32689998       2.91393005       0.94483248       1.43409115      -0.99461830
O        0.69147299       1.46270996       1.49242998       0.21044457      -1.02727915       0.30168421
O        7.79663000       8.74347002       7.74446003      -0.71429904       0.08342510      -1.97888006
O        7.63430005       5.14452004       2.02669997       1.50209537      -0.01548486      -0.35797368
O        5.66286998       3.14447999       8.84734000      -1.89984739       1.67873340      -0.09345883
O        4.81814996       0.88340598      10.26190004       1.22280055       4.71641314       0.46279185
O        2.57142003       0.30403701       9.17676002       2.11108242      -1.35783263       0.88944454
O        3.94944003       4.49716004       5.01084001       1.71004879       0.86545752      -1.11837662
O        4.92611001       8.00215997       9.75685003       1.52132487       2.25453682      -0.25548719
O        7.33344003      10.74699999       4.80340000      -0.67466214      -0.21281748       1.91108340
O        1.02290001       9.31072000       0.07764156       0.30484023       0.84662766       0.55638287
O        0.14085694       0.29131699       7.51004002      -0.58383608      -0.31946496       3.30337632
O        9.06896002       6.82458000       4.10173999      -0.72680912       0.51470026      -0.56911175
O        5.28722003       6.07833001       7.88631998       1.11270321      -1.32423292       2.22470227
O        3.57398995       7.83016999       5.82836999      -0.44245418      -0.99448092       0.89940514
O        1.60464003       5.90620995       4.47176003       0.63167973      -1.57165138       2.49010325
O        9.56129996       3.84451996       4.53565004       0.46857879       4.35433117       2.33440201
O        3.30859997       5.82690005       2.51710001      -1.22079447      -0.10582506      -0.66504715
O        8.01478996       2.70560000       7.72210000      -0.00233674       1.07529088       0.06912219
O        9.31059004       2.10399996       2.63141000      -2.40795430      -0.87005965      -1.13137265
O        4.79303000       2.27981002       6.36715000       0.75499771       1.04529855       0.38271183
O        5.90141998       2.90517002       2.29372004      -0.93088213      -0.81489174      -0.19532198
O        7.25682003       6.42516003      10.23920001      -4.75097136      -0.91897490      -0.24217390
O        6.71517003      10.04460004      10.42340001      -0.41804720      -0.60921950       0.28657697
O       10.52479996       9.39668999       9.29376004       1.29668461      -0.96091314      -1.54102570
O        1.61751999       3.77236996      10.35280003      -1.58443961       1.68363528       0.27166866
O        0.07379128       0.82226303       4.31935997      -0.10637511       1.57925255       0.72059545
O       10.69099999       0.83165597      10.54529995       0.79789281      -0.02496439      -3.86349189
O        2.84905996       5.23081997       7.84398998      -3.22932343      -1.34339930      -2.23515378
O        1.86257998      10.69459996       5.50676001       2.42899071       0.09818986       1.82460729
O        5.43053001       9.50626000       5.50105003      -4.05664116      -2.31042377       5.35958375
O        1.07735000       4.11699995       1.76298997       0.18309622       2.78097960       0.25921117
96
Lattice="10.98655879 0.0 0.0 0.0 10.98655879 0.0 0.0 0.0 10.98655879" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.1169505 stress="0.058634242598729604 0.003837254401409376 0.010263046861705899 0.003837254401409376 0.06499830509198253 -0.0009175040634820878 0.010263046861705899 -0.0009175040634820878 0.06145203046393124" free_energy=-2717.1169505 pbc="T T T" config_type=quench 
Hf       5.84392003       1.59303004       4.17072997      -4.54684267      -2.29015771      -1.23109663
Hf       6.82374002       9.20810003       0.26937801       1.42745953      -2.85799130      -0.48414309
Hf       1.82130997       6.98403995       9.35065997      -3.60793526       4.97090312       1.89169793
Hf       1.28967995       7.46827001       3.85907997       0.70771057      -2.35107509      -1.33958387
Hf       3.56081995       2.23352005       6.77069999      -3.68668407       0.08841412      -1.19095911
Hf      10.42220003       2.06093000       1.93241000       3.54602457       0.71298213      -0.46637871
Hf       6.67812999       6.33536001       8.58926002      -2.05986596       1.58645968       0.22514154
Hf       5.58186995       4.62645001       5.26235995      -2.98118895       3.09066876      -2.03438550
Hf       8.81927000       3.97758001      10.19970002       1.04127397       2.37744250       0.42058605
Hf      10.68760002       9.33489997      10.50609998      -1.76869705      -3.85887226       0.01036021
Hf      10.63300001      10.58860003       6.07570995       0.93096195       0.44076040       2.45568978
Hf       8.63228998       5.64854002       5.34379001      -0.33253037       3.67650300       0.87035301
Hf       7.14392998       1.35246000       0.86504297      -1.68781552      -1.09710012       2.28578767
Hf       1.74808005       3.60303998       4.07977006       0.14384882      -1.40513974       1.47562163
Hf       8.80462997       2.24013000       4.95148999       1.28383670       2.58504403      -1.76855681
Hf       8.99656999       9.19190002       2.97897004       0.01353098      -0.06994350      -1.30716443
Hf       0.25751099       3.91108001       7.87322995       0.35189311      -0.66921254       1.44609557
Hf       5.11411996       3.94238995       9.63302002      -1.73399014      -0.87977252       4.46487318
Hf       5.23192004       0.44329699       9.28285005      -3.80573213       2.25583268       2.57721731
Hf       2.82499001       6.17100999       6.54870998       2.91380225       0.46030795      -3.46862507
Hf       7.16137004       6.24551996       1.92458999      -2.43813909      -0.07412038       0.46565494
Hf       2.63966995      10.82029996       3.41454996       1.78513146       4.55453780       0.37226852
Hf       8.87244000       7.90093003       8.00148000       7.15460377       1.89225038      -0.60083657
Hf       0.28613097       5.39492003       0.85214804      -3.04556027       1.44365276      -0.41162863
Hf       3.13405004       9.14791006       0.66647904       3.50014076      -0.62742062      -1.11487758
Hf       6.74175997       9.88142996       6.22322999      -1.24992370       0.56746604       2.71642551
Hf       1.51896998       0.77410799       9.38699999      -2.57480195       0.69468592      -0.28868050
Hf       2.63844000       2.06914004       0.99364602       0.11020753       0.45963827       0.89017158
Hf       5.03856001       8.33580000       4.11859996      -0.62769768      -1.52956688      -0.00334776
Hf       2.80295998       9.66246004       6.78699998       3.03402194      -3.98973856      -2.05079324
Hf       8.88493996       1.02157001       8.49683999       0.22278770      -3.80074541       0.24322979
Hf       3.75451002       5.35685995       1.66056002       1.66419526      -1.53133531      -0.13859846
O        0.30720704       7.06318998      10.96335814       1.33712581       2.98561449      -0.97054891
O        4.99394997       8.02992003       1.81324001      -0.52528706       1.52334631       0.45890575
O        1.43402004      10.06120006       5.07090004       0.14615837       1.42301857       0.01746763
O        3.53901998       3.83930999       0.26594119      -1.49866551       0.23679399      -2.09257180
O        4.85519995       8.93047002       6.29093004       1.84915660       1.76767005      -1.19976172
O        8.76087996       5.96908001       7.98686997      -1.19443843      -0.22592590       1.95670930
O        5.48294005       4.87818998       0.90899700       2.90847016       1.42298259      -0.75535241
O        1.65510003       9.86371996      10.48280002       1.39504701      -0.54447259       0.09914659
O        7.57429997       8.22158000       1.81206005       1.47646020      -0.72918972       0.30584164
O        0.76194499       3.78613999       1.61634000       0.31871821      -2.83614461       1.35446866
O       10.88710000       4.70115004       9.83600999      -0.62363192      -0.46677287       0.08619818
O        0.84665103       1.94051995       0.04883536       0.39150016      -1.54467341      -1.12652555
O        2.30413000       7.79861001       5.47051997       0.17064467      -0.51488736       2.43994517
O        7.16706998       0.11564122      10.21669996      -0.42614475      -2.03690968       1.06992725
O        8.90760995      10.12280004       7.14082002      -0.08762225      -0.00624469       0.66603150
O        8.08951003       6.72471003       3.73646998       0.27544456      -1.59355471      -1.80459043
O        3.12229003       6.98881999      10.69195982       0.84830439       0.20860314       2.66202931
O        9.80869004       2.72411000       8.99058001      -0.65196775      -0.06305808      -2.40185589
O        1.56961999       2.60313997       8.25371997      -0.83512353       0.17641171       0.32056490
O        3.35905004      10.98379996       1.34712998      -0.75885792      -0.97857197       1.83106721
O        1.74321004       5.59203999       8.17107995      -0.96934323      -5.10732892      -3.55061225
O        9.51820004       3.98183005       5.85528003       0.61985423      -1.07038458       0.69421561
O        5.59453998       2.06718003      10.67899996       0.61281908       0.45049561      -1.62258053
O        7.58366996      10.62810001       1.83963005      -0.00020200      -0.88274962      -1.36698355
O        2.89090003       7.96304001       8.07329002      -0.39945200       0.82006714      -1.98909988
O        6.55590002       0.38479302       8.03963995       3.22853305      -0.06630545      -4.72866997
O        4.62299002      10.72519998       4.43746000      -0.53558886      -1.16134257      -1.10447716
O       10.36099995       9.76152002       1.36701005      -1.61449556       0.32615760       2.53959176
O        3.46211000       1.76737003       3.55451004      -0.22663943      -3.85625210       1.37002852
O        8.76984004       2.06821002       2.96913004      -1.56368250      -1.66807677      -0.53580674
O        6.87663997       9.41215998       4.39104003       0.12487945      -2.01076725      -0.25954062
O        8.60931005       2.26724999       0.14987402       2.69714185       1.72157240      -0.60092995
O        1.29196998       1.25822004       2.36532997      -0.38774915      -1.90575437       1.11254165
O        1.79633005       2.44990999       5.79016005      -0.55128502       0.12317513      -0.97788023
O        6.94162997       8.26414995       7.91967002      -0.31811117       0.03670158      -0.84522817
O        8.98168002       4.93760002       0.98163398       0.66200319       0.91861255      -0.31462532
O        5.10879005       2.47407998       5.74903000       1.55299803       1.90489471      -0.32985398
O        4.49138005       2.58841996       8.43089998       1.10840777       1.61528809       0.83748254
O        3.12551997       1.21786004      10.09459996       2.22572515       0.25698398       1.33801950
O        3.44187002       4.32863000       5.64304003       0.41449016       1.03798866       1.76338583
O        4.81057002       5.92086000       8.16973003       0.32096149      -2.63329298       1.10332947
O        7.24049996       1.04292997       5.40541999       1.63091037      -1.23182230       0.43460968
O       10.88900002       8.15468998       8.57459000       0.44587797       0.05788431       0.42542441
O       10.35530002       0.01048997       9.56071001      -1.61541105       3.19561119      -2.38043118
O       10.49060004       7.94437000       3.38132001       0.24210893       0.48273501      -0.05269315
O        6.88987998       5.60466003       6.22753002       0.43645355       0.33727320       2.06088883
O        5.62741001       5.91470995       3.38254996       0.51374319      -0.53317609      -2.50719382
O        1.15111000       5.39881004       4.99415003       0.89266387       1.15639300      -0.30553544
O        7.08386998       3.80617002       4.37571005       1.80225291      -2.57245929       0.21296458
O        2.84093997       8.72392996       3.19963002       0.02111625       0.62954002      -1.32685594
O        9.37203003       7.39995998       6.01099000      -0.51895961       0.06609285       0.62142365
O       10.80330002       2.80050998       3.65633995       1.14887609       0.89394539       2.76760810
O        3.72245003       0.34765098       7.48099002       1.02944084      -0.01418963       0.04989150
O        6.14794998       1.91047995       2.37343003      -0.86731219       0.95544071      -0.51760246
O        7.08675999       4.44992996       9.22702998      -0.75834264      -1.71519004       1.25493529
O        6.69988997       7.12043995      10.65460003       0.19928269       0.06142099      -1.39692319
O        8.89196004       8.63507002      10.17779996      -2.91475082       0.55210437      -0.58046653
O        3.22213005       3.67059995       2.73921004      -0.40370961       4.38418218      -1.64243937
O        9.79554001       1.56369000       6.67316000       0.48033880      -2.28074996       0.47375521
O        4.48567001       9.76819996      10.19270005       1.64315921      -0.46787722       1.29767704
O        4.68673996       6.58164999       5.26726995      -2.06806162       1.22102994       1.24107586
O        1.45931999      10.50260000       7.66003995      -4.49309451       1.88472603       1.60049207
O        9.62146996      10.43429997       4.58942004      -1.07307600       0.24733298      -2.82516613
O        1.85471998       6.16836004       2.20087997      -0.97408822       0.81067661       0.73363985
96
Lattice="11.09085414 0.0 0.0 0.0 11.09085414 0.0 0.0 0.0 11.09085414" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.7881569 stress="0.05074273373144455 0.014117294951355717 0.0014744672711679105 0.014117294951355717 0.044566136450266705 0.004325615016488949 0.0014744672711679105 0.004325615016488949 0.065506594808252" free_energy=-2715.7881569 pbc="T T T" config_type=quench 
Hf       4.45635998      10.55650000       4.24585003      -0.93139923       4.43917222      -1.72674722
Hf       7.87782005       7.96883005       1.57366998       3.09834727      -3.69206613       2.24922201
Hf       1.93599000       6.47655995       9.99876003      -2.31997317       3.94741410      -1.56586294
Hf       1.89528002       7.87166995       4.54595002      -2.86499383      -1.35939873       2.30598025
Hf       3.96207000       1.93269002       6.50079003      -1.26891160       2.44341646      -2.66919544
Hf      10.42079997       2.18083003       0.27790198      -3.68487300      -2.45370106       2.69819330
Hf       6.97025003       5.88112005       7.52495000       3.03099557      -0.12237526       2.52825187
Hf       5.17188000       3.11680995       2.40709998      -4.35707619      -1.37990892      -0.70440398
Hf       9.04445003       3.51622000       7.83560006      -2.48180591       0.88207575      -1.11754937
Hf       9.25208003       0.27067496       2.84771000       0.56940393      -1.43044559       1.61419798
Hf       0.49169705      11.06339995       5.62671005      -1.49928279       1.07475950      -0.79683625
Hf       7.98911001       5.29147002       4.13082001      -1.21285676      -0.28802122      -0.67988175
Hf       6.36586003       0.08764581       0.84585497      -0.56164197       0.51674048      -1.76367324
Hf       2.84302999       4.80065004       4.23407997       0.00939878      -0.42581212      -1.33143796
Hf       7.12769002       2.40034997       5.27741004       3.42218772      -1.75713690      -1.15534183
Hf       9.12428000       8.82156002       5.00154999       3.83648142       0.43688887      -0.96267481
Hf       0.12824898       5.55045001       7.33715999       2.43934770       3.29760981       0.18052750
Hf       5.68351996       3.59901999       9.77837998       1.22736645      -2.48721014      -1.20811432
Hf       3.93698005       0.84611306       9.46106000       3.43236126      -3.07019439       2.11144488
Hf       3.80257997       5.71731002       7.24704004      -3.10447255       1.44018120      -1.35380722
Hf       8.13572001       4.93253006       0.36816900       2.70642503       3.82643627       0.88694061
Hf       1.89666005       1.73852998       3.18024996       0.03242288       0.79326646       0.29440380
Hf       9.48510996       7.86191000       9.16145998       2.25436265      -0.76305095       1.92178033
Hf       0.55335299       7.10554003       1.69612998      -2.05713059      -0.70615255       0.09180382
Hf       3.06446999       9.43412996       1.39352002       0.44620398       0.32483585       0.04880873
Hf       6.66702995       9.36479006       7.41644995      -2.20886060       5.48964867       3.60411306
Hf       0.76205702       2.46177002       8.55122001      -0.47443079      -0.31966411      -1.73675945
Hf       2.39012997       4.12905002       0.51611101       3.27411921      -6.66029105       4.89397011
Hf       5.66458000       7.82035002       4.83546002      -0.93840153      -1.97230123      -2.54827711
Hf       3.13350002       9.43830002       7.57975002       0.10139444       3.70430301      -1.22130429
Hf       9.31972004      11.07950043       8.36743002       3.94334418      -5.21490786      -2.93179077
Hf       5.06349996       6.43973998       1.02248004       1.71320292      -0.35750289       2.51697644
O        8.93764000       6.85881999      10.76740003       1.71416106      -0.59325655      -0.03673192
O        4.35146002       8.79845001       3.47791995       0.62546583       0.28784164       1.08239198
O        0.33685697       1.88635998       4.89787003       1.99913444      -2.25036540      -2.14707634
O        4.00817003       3.64152003      10.47579995      -3.11226478      -0.83984846       0.67624036
O        5.38999995       6.77166995       6.81783995       3.04976063       2.34170202      -1.53867240
O        9.20821004       5.91557002       7.83278997       0.14588985      -0.78968198      -1.58137693
O        3.38781996       5.77878995       0.05094584       0.90549553       2.48283759      -1.44991549
O        4.51972004       8.24881999       1.22658004      -1.04017737      -0.92586878      -1.42724104
O        6.10631996       6.81038002       2.89467001      -0.43368355       1.72799085       0.93687539
O        1.84469996       3.71788999       2.82941996      -1.39534238      -0.28106408      -0.73634090
O       10.36379996       3.84534997       9.18943999       0.74553878      -2.06781412       1.57645042
O        1.02663002       2.73648005      10.74210001       2.24077912      -0.15929386      -2.26938343
O        1.76200000       9.68262998       6.17863000       1.72216751      -3.35143866      -0.09205568
O        7.25557001       9.34624005       0.61989501      -2.16907666       4.43604319      -1.17932645
O       10.23740005       9.63768995       6.56680002      -3.62442072       0.84104600       0.39821058
O        8.17764000       5.72111995       2.24854003       1.16172671      -0.03406802      -2.57306053
O        1.04693005       5.45151005       0.40705697      -2.51679048       1.99179050      -0.71024700
O        7.92756997       1.96659998       7.07516995       1.21492557       1.58567185      -1.10180279
O        2.73237000       1.81028005       8.22097995      -3.10926543       1.41501826      -0.95583336
O        2.85087999      10.81680213       3.07244997       0.06601983      -0.21901549      -1.31340607
O        1.67588995       4.96594003       8.66165996       0.76641772      -0.50909986      -0.40381308
O        1.55492001       6.13754005       3.56164004      -0.10206327       0.02004040      -1.69598707
O        5.72808002       1.51147003      10.33140003       1.08464978      -0.58277576       2.78929473
O        4.58059995       9.42498001       5.82954004       0.47510342      -0.92040565       2.49446132
O        3.15261999       7.64593004       7.81317002      -0.01679985      -5.00646306       2.43396543
O        7.53803000      10.95410003       8.53096999      -4.06854629      -3.14869509      -2.29170648
O        6.72885004       6.74275997       0.01683392      -2.22972682      -1.01808661       1.92903040
O        9.59348003       1.16773995       9.63997001       2.86994131       7.02546868       4.88389138
O        0.08731164       1.00346998       1.95044005      -0.39334845       2.03869559      -0.69080393
O        8.52513997       0.88173899       1.08874002      -1.21927672      -0.29333391       0.54142397
O        7.88552997       7.17957004       5.10606998      -0.48052265      -1.94995752       0.15218788
O        9.62379000       3.76832997       1.02965005      -0.46157971      -0.79580526      -1.52538645
O        8.20578005       9.30216000       3.30640000      -0.25844518       0.51795930      -2.30276220
O        3.40167998       4.05431996       6.11728005       1.03991963      -0.77225723       2.13341946
O        3.80161995       6.65332998       5.16763997       0.43403025      -0.33725042      -1.39599147
O        7.59422004       4.38018999       9.02589004      -0.50797405      -0.31298258       0.76963442
O        2.58316995       0.62634589       5.40309004       3.30246814       2.09314401       0.73952775
O        5.01683996       2.35460996       8.25149999      -0.20707726       0.20620018      -2.27847196
O        1.51306002       8.07803005       0.07223695       0.93974942      -0.25802928       1.00204268
O        3.78932995       2.77797005       4.09390000       0.26460775      -0.40491287      -0.60167858
O        5.24130997       5.34458002       8.74725995      -0.41512565      -0.35829175      -1.82881994
O        7.05811000       9.36423995       5.54863998      -0.43988881       0.05699520       0.65264762
O        0.33563198       7.39549001       8.61321001      -0.24167772      -2.39513139       0.74682649
O       11.06828048       0.74243497       7.42292002       1.19549455       3.65101287       2.06379288
O       11.07999996       8.01345998       4.77572002      -0.21724843      -1.65406677       0.38387832
O        6.35093995       3.90215998       3.60854004       2.58038547      -0.51810691       2.63240207
O        6.41234002       4.18557001       0.70840402      -2.21486401      -1.96130942      -0.27915368
O        4.11116003       4.85984004       2.32668996       0.21950872      -0.27252913      -0.24477794
O        5.59016003       1.25927000       5.36643000      -2.29001454      -0.12288477       1.77080755
O       10.57870001      10.18219998       3.94637999      -1.16194336       2.55160887       0.78837911
O        7.75382996       8.02334005       8.21332006      -1.66268653      -1.43376613      -1.11858628
O        9.18347001       3.97253999       4.52181998      -0.61818346      -0.68468845       0.09234678
O        5.15576998      10.45410003       8.47468003      -3.05270209      -0.59941690      -1.60224814
O        5.67243998       0.67084395       2.60021005      -0.10341016      -0.23390262      -0.92088792
O        7.32086997       4.62712997       6.08967003      -1.43026235      -0.96123826       1.57190074
O        9.96511004       7.95873005       1.95433006      -0.21173572      -0.85043223      -0.88516457
O        9.70078005       9.65349996       9.81894001      -0.19949488      -0.49282636      -2.07290951
O        3.28517998       2.10462998       1.50996001      -0.42755978       1.32766143       0.27823470
O       10.79270004       3.72111000       6.86856996       1.05741590      -1.49174310       0.25057109
O        4.31823005      10.59870004       0.26831704      -0.59790868       0.51930680       0.20320145
O        1.60861005       6.07679000       6.04230998      -0.56031631      -0.80423621       1.22163507
O        2.44517998      10.48560006       9.01183006       1.05628795       0.67251816       0.93159803
O        7.84163004       0.76027295       4.15681997       1.67622718       2.99918902       0.55959074
O        1.60972003       8.29828997       2.62467004       3.06687718       3.70999095       0.09180198
96
Lattice="11.32795465 0.0 0.0 0.0 11.32795465 0.0 0.0 0.0 11.32795465" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.38656989 stress="0.0810879316570789 -0.008059549323315155 0.004006650207387673 -0.008059549323315155 0.05567166566533886 0.008336254047528791 0.004006650207387673 0.008336254047528791 0.07087764033986334" free_energy=-2708.38656989 pbc="T T T" config_type=quench 
Hf       5.45896004       0.40579905       3.72586997      -1.45232583       0.66399436       1.79087483
Hf       6.74055997       8.51309997       2.64718996      -0.34652136      -2.00428723       0.34288118
Hf       1.96212998       7.12220997       9.79464995      -3.73064516       0.28663680      -2.33159545
Hf       0.94485099       8.00654998       4.97258003      -0.03345768       0.74731990       4.42237564
Hf       4.67152004       1.87908995       7.27451002      -0.40410322      -1.71264178      -5.41578030
Hf      10.22769998       0.26907698      10.84669998       5.24969075      -5.89503981      -0.15504414
Hf       7.13997005       5.43779002       7.83326999      -2.19673996       1.99799227       3.70596168
Hf       6.25694002       3.27375001       1.20628999      -1.54693041       0.73143185      -0.99569393
Hf       8.47700005       2.94799995       9.47730998       1.18026326       2.38440570      -1.21902892
Hf       9.88475997      10.65490003       3.82500997       0.96929909       2.17056727      -6.58378516
Hf       2.05159998       0.17123404       4.48469998      -0.81907760      -0.97604168      -1.27790393
Hf       8.62860002       5.39579004       3.67777001       1.57262356      -0.59511880       0.06768213
Hf       7.53661997       0.11775896       0.89593099       1.26786270      -3.72345416       1.17638428
Hf       5.16462001       3.94235999       4.75731004      -1.81706025       2.54577102      -1.24959566
Hf       8.59326995       2.59770005       5.04088998      -2.18014155      -4.57438890       3.01665438
Hf       8.34158001       7.71781004       5.90476999       2.34100303       0.23268976       2.31988198
Hf      10.61140001       6.00537005       7.66016004       1.90843278       0.14310087       0.94546897
Hf       3.72893996       3.96847999       9.83140995       1.75343468       0.63902265       1.03324539
Hf       4.73041997       0.53503595      10.00250002      -1.49657265       1.38423271       7.60313525
Hf       1.84790002       4.68109998       5.60670998       0.54309770       3.15522811      -1.13038999
Hf       8.84144006       5.57437003       0.65922806       3.34564878       0.63928762      -2.90343671
Hf       3.13839998       2.95524995       2.28523995      -1.42758040      -0.63764877      -2.31928995
Hf       9.30254003       8.28372996       9.45637003      -0.12210308      -2.66774671       6.24470774
Hf      10.78520006       8.04814000       1.73394997      -1.50190286       1.85323298      -4.46094253
Hf       2.91342997       8.81505000       1.06854002      -0.10849023       2.34901695       1.30949573
Hf       6.12630004       9.58755998       8.69822005       0.70897262      -4.85638537       1.96679027
Hf       0.43388898       2.36902003       7.43944006      -0.61337183       2.45136692       0.18296020
Hf       0.76424703       3.53215006      10.73179997      -3.71978950       0.29474635       3.56204231
Hf       4.89088996       7.82230000       5.77763998      -1.11558022       0.47171052       1.87263128
Hf       2.87885003       9.90986000       7.25647999      -1.07512914      -0.63167570      -0.46131535
Hf       8.56377003      10.95900000       7.65519001       5.42408796      -1.27404374      -1.36472783
Hf       5.46665999       6.83109004       0.01917664       0.08339337       0.06752723      -1.11438924
O        9.46136997       7.39555001      11.31688679      -1.61526215      -1.06178962       2.23595849
O        2.37281999       9.81710003       2.82284995       0.15411080       0.07270036       0.96121478
O        2.78314003       4.03230995       3.88617005      -0.64864079      -0.03972985       4.48016817
O        3.96631997       2.29341998       0.09976054       1.25588825       0.00396632      -2.01071789
O        4.79999003       6.15626996       5.06220001      -0.88661126      -5.34623151      -0.86911087
O        8.53665997       6.76382997       8.42470001       2.08714924      -1.16037625      -0.54721413
O        3.50980000       7.30932003      10.96040002       0.81687330      -0.53718555      -0.02723383
O        4.89159003       8.36315002       1.69700996       0.14775256      -0.69909274      -1.20695811
O        7.82125001       7.16978002       4.11252003       0.91421218       0.51223932      -0.46508806
O        1.62030997       3.50644002       1.33515000      -0.86749647      -0.66606090      -1.52865427
O        7.88564003       4.80584998      10.41650006      -0.51338792      -2.36188525      -0.99650722
O       10.40010001       4.07785003       8.68542003      -1.34755801      -1.61082014       1.14922693
O        1.26095994      10.56940003       6.18068997       1.95291580      -0.54545660      -1.01899052
O        8.21763995      10.60909998      10.65029998       1.68280422      -1.27044464      -0.26419383
O       10.60379997       7.63282999       6.16361002       0.38449822       0.23141265       0.35034904
O       10.01260002       6.28454001       2.38259998      -2.39689199      -0.99759043       0.70451757
O        1.99448001       4.90289000      10.47359997       5.03818079       4.94251618      -1.71767526
O        6.91270999       0.04450855       8.40623001      -2.23921793       0.93706927      -0.34887925
O        1.77164997       1.84249001       6.07988998      -0.88993790       1.46053609       0.79668997
O       11.03789999       9.52179996      11.21090063      -1.81668878       2.31620395       0.18705176
O        2.02774002       3.03567004       9.01219006       0.34270883      -1.01931776      -2.16416401
O        1.02533996       6.26759996       4.41516004       1.75552745      -4.13684801       1.40930489
O        7.23063005       1.70966997      11.29663206      -0.47644066       4.83385629      -1.82676734
O        4.81030006       9.33119002       7.30502005       1.00837371      -0.09537270       0.59774098
O        2.55959995       8.77890997       8.69550995      -1.18190450      -1.31049609       1.44919087
O        7.56835003       9.02480000       7.42206003       0.71129559       3.57438192       0.79872462
O        6.75426996       6.72157001       1.47526004       2.05952146      -0.14478342      -0.24214812
O        9.28945998       1.06702004       9.35986005      -1.62265129       2.40320757      -3.60465936
O        0.42125095       1.67834002      10.55010003      -1.77104269      -2.27265329      -0.71041602
O        9.68457995       0.48733099       1.19463998      -3.18674121       1.83789275       3.02170393
O        6.63312995       7.05649005       6.86111002      -1.50604780      -0.66850925      -2.95422121
O       10.50190003       4.67902005       0.02020216      -1.10258757      -0.88053102       0.47353568
O        9.24956995      10.17599999       5.38745006      -2.77643511      -2.25306957       6.29055463
O        4.24806002       3.67164000       6.77971006      -0.60479446       0.28794603      -2.50904003
O        2.74061002       8.18234998       6.05661001       1.53564926       1.29536125      -1.17640979
O        5.05209004       4.73076003       0.09313958       0.48608620       0.62375614      -0.89410315
O        4.20916005      11.20084163       5.28184996      -1.08159421       0.08791008       0.51521764
O        5.37398996       2.14157996       8.91018001       0.98980777       1.67557613       2.95779644
O        1.02110999       7.53892000       0.75081094       2.62068786       0.30459878      -0.02871997
O        6.02557006       1.58498997       2.24996005       0.52863467       0.96818301      -0.07971401
O        5.23741005       5.16934003       8.75210996       0.02986506      -0.47748026       0.40960265
O        5.88484004       8.66244002       4.45770999       0.64968721       0.97083812      -0.84102819
O       11.01279996       7.32420995       9.39223002       1.55857344      -1.82760685      -2.56411029
O        9.65418999       1.95774006       6.73711004       0.65418130      -0.98645281      -0.93617164
O        9.12754998       5.78285005       6.19829995      -2.74066333       0.23423047      -0.63551747
O        9.69182995       3.91313001       4.53743999       1.18101625       1.86340942      -2.30147568
O        7.88647003       4.09762003       1.96324000       0.43661512       1.37130304       0.43912979
O        4.67448003       4.09268002       2.45338995       4.18177021      -0.80868836       1.60719927
O        5.99925001       1.90335001       5.39189005      -0.62777487       1.63587787      -0.34008419
O        0.22539005       0.47310602       3.79535995       0.90049822      -0.70231915       0.84922546
O        6.52380998       7.79708998       9.75859001      -1.43486226       1.03901450       1.11640285
O        6.94149002       4.57297001       4.38163994       0.02977286      -2.01847215       1.33837393
O        5.81128004      10.51420004      10.95579996      -0.66853530       1.39791898      -2.06665595
O        6.53124995      10.40270000       2.70836998      -0.73220290       2.43283172      -0.97344760
O        7.59025002       3.56182001       7.79790004       0.83744890      -1.90985847       0.62342710
O        8.90672997       9.59834000       2.18968004      -0.37972870      -1.47441430       1.75175587
O        9.90874001       9.52416003       8.29956995      -0.08206006       5.99293160      -2.78630160
O        3.57519005       1.24258997       3.20934005      -0.30537826      -0.87291433       0.97392959
O        0.30776297       4.31611996       6.72998997       0.96171961      -2.45618923      -2.05181214
O        3.17511003      10.09990004      11.06445963       0.44527364       0.64880363       0.44052961
O        1.64193005       6.22184001       7.67279003      -0.92205237      -0.51264302       0.72222034
O        3.74671998       0.41718795       8.39342999      -1.35218744      -1.94709796      -2.53292509
O        8.47337000       0.92493203       3.99696005       0.66586483       1.34430103       0.36633533
O       11.17390002       8.68283000       3.64105996      -1.86787392       2.11079778      -2.37621630
96
Lattice="10.9342081 0.0 0.0 0.0 10.9342081 0.0 0.0 0.0 10.9342081" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2722.88113107 stress="0.05627900004244027 -0.0043219892052490496 -0.008684509297765432 -0.0043219892052490496 0.04602632660010913 3.3924898974533834e-05 -0.008684509297765432 3.3924898974533834e-05 0.05423892174672282" free_energy=-2722.88113107 pbc="T T T" config_type=quench 
Hf       5.52237002       9.62634002       5.54826999      -1.14156223      -0.14740810       2.66650224
Hf       5.10463997       4.10868002       5.31627999      -1.10198807       1.01647725      -0.61024706
Hf       9.57898003      10.40100002       9.26232996      -0.30895874      -1.31880353       1.76644701
Hf       0.09694269       8.78268999       3.42407996      -2.28688275       2.64192977      -0.43562772
Hf       2.70541000       1.07580001       5.94408001       0.92046614      -1.85971799      -1.01900729
Hf       2.91407001       9.22244000       8.02751005       1.47870246      -1.03497458      -1.72631184
Hf       8.56168996       6.55489003       9.90516003      -2.85826114      -1.14110215       1.22274998
Hf       5.72801995       5.34925002       1.90398995       0.98593739       0.74511534      -2.64977536
Hf       8.91888003       2.51738000       8.91336996       3.45475477      -0.05727537       1.26785065
Hf       7.74744004       9.08606998       1.58889002       5.49466821      -1.63693371       1.17495613
Hf      10.32659995       1.06067001       3.44143998      -0.91711952      -0.22351268       0.40174520
Hf       8.88260000       4.32662995       1.60901005      -0.20631449       1.07296928      -0.99598858
Hf       7.37702001       1.17301004       0.42632095       1.11093959      -1.20142043       0.40739229
Hf       6.96564995       1.96719000       3.59943000       1.08575087       1.51522689      -1.93081463
Hf       9.29185002       3.84521000       4.95885997      -0.46013941       1.22974182       0.00227861
Hf      10.71789994       7.46095001       6.88497999       0.04852044      -0.58455533       2.04061299
Hf       0.47005002       5.23462004       9.83722000       1.77886736      -1.43546797      -4.45722395
Hf       3.96704004       4.51096999       9.40192000       2.80003329       1.98362859      -0.23596060
Hf       4.09221004       1.91976998       0.82482002      -1.86820012       1.38381719      -0.67191100
Hf       1.92972995       4.22754995       6.39731005      -2.04439532       2.69379104       2.68871217
Hf       7.79066001       6.86936999       4.67481002       2.24520052      -1.47590378      -3.16563936
Hf       1.36060004       3.63027004       3.47607999       0.48462446       0.24714049      -4.19520954
Hf       5.51270003       1.30827997       7.95315000      -0.43673360      -0.40931127       1.83367009
Hf       1.93822003       9.86907999       0.34548599      -2.70329211      -0.72153408      -0.21243853
Hf       4.75025004      10.51540005       2.89940997      -0.84593751       2.04252715      -2.77969747
Hf       5.38220998       6.84321995       7.43630999      -2.83895208      -0.01366313       1.91928102
Hf       1.46429996       1.84467001       9.02798003       0.35131056      -0.68930540       0.08939595
Hf       2.29060999       6.54906001       1.54819005      -1.32639663       1.68604813       7.25887777
Hf       7.43126998       4.55264003       7.51688001       2.35755960       0.25432517      -0.89527582
Hf       3.59892997       7.27092998       4.63052998      -3.48112861      -0.41087420      -0.96776581
Hf       8.33754995       9.91983002       5.90718001       3.89820353      -0.72387109      -1.41067372
Hf       5.09062002       8.78374995      10.74099999       1.91954931      -2.27961101      -2.14545167
O        1.59591000       8.42160001       1.71202002      -0.18424752       0.14534712      -1.00634620
O        0.25332297      10.67379998       2.47931999       1.52526950      -2.76457416      -1.82838897
O        7.02348000       3.36204998       5.33127002      -1.47250407       0.82029449       0.79969578
O        6.96862996       6.27833996       8.38766996       3.28053980       0.18770202       1.91168827
O        6.66833003       6.70940996       2.79929997       0.46826612       1.83904793       1.97012909
O       10.04980004       7.31920003       8.87705997       0.31816323      -1.77222615       0.77045527
O       10.38990005       5.62906001       0.38100904      -2.53471723      -0.00596326       0.25788210
O        0.35209189       9.79339001      10.08719995      -0.05299480      -0.00418151       0.17852959
O        6.00751996       9.82742000       1.55348997      -2.61992807      -0.61135215       0.04338637
O        7.57430997       5.46697000       0.53452204       1.18379807      -0.40019535       0.74811304
O        2.35344003       4.00340995       8.57130003      -1.31626363      -0.82749704      -0.14841495
O        4.02506996       2.15964004       9.31595995      -0.35453938      -0.22001958      -0.46605538
O        1.73774997       8.11164998       4.19675004       3.30826599      -2.47083982       1.55809267
O        4.21736004       9.09306000       4.10399996       0.91008877      -1.88402340      -0.71146232
O        9.89113002       8.07150996       5.15291997      -0.90772906      -0.62684131      -0.01174958
O        9.22176000       3.70361004       6.83075004      -0.64962720      -2.73439438       2.27171253
O        2.26673001       5.72676995       0.01129187      -1.10713202      -4.34424154      -7.65693488
O        8.80441998       5.87865004       6.12799995      -1.29500801      -0.30667700      -0.64309480
O        4.24172003       2.07175995       6.42420000       2.34823910       2.56308868       1.98008984
O        9.57914000       9.32614998       7.63968003      -1.52980485       0.58279737      -2.24548781
O        4.56534001       0.50629101       4.72640002       1.28242887      -0.71378047      -2.83894210
O        2.89161005       3.56241005       4.77078995       1.01303612       0.64890218       1.33866880
O        6.62981002      10.86040493       6.78403002       3.23479864       0.00042059      -1.44995969
O        1.57909996       8.32541003       6.89530997      -0.65879255       0.37225362       1.59536803
O        4.10111005       8.02017002       6.44195999       0.82279314       3.64428442      -1.80176837
O        1.95147000       0.83502295      10.84229996       0.34796869       3.28695156      -2.45111728
O        7.65874994       8.12039002      10.79649995      -0.38224405      -0.17519146      -0.62218717
O        5.71641001       0.40122497      10.46349995      -2.59247793       1.16343221       1.06780605
O        5.16907996       6.97837005       0.57658496      -0.99167580       1.95325910      -1.00901517
O        7.65562998       0.46379805       9.42573995       4.44970738       1.23840703      -1.50803659
O        7.36562001       9.66754001       4.08097001      -1.74217403       0.80545280       1.77347653
O        0.04588683       3.21227003       9.47955998       1.63445646       1.15220258       0.80933037
O        5.41009003       1.52982999       2.37256997      -1.15859470      -1.43875758      -1.40413536
O        7.29861004       3.19302997       1.92022998       0.32165957      -1.05123964       2.12259616
O        3.90905003       6.04118999       2.52821995      -0.82392300       1.10952308       2.51625533
O        5.42081003       4.04104998       3.41710995      -0.51383599      -0.32537024       1.71816737
O        4.37558000      10.53879007       6.85555002      -3.93897691      -0.05991444       3.25689812
O        5.14440003       3.72832999       0.13112204      -2.39747277      -0.15338778       0.82477844
O        7.12839996       8.11758004       5.96695000      -0.84580789       5.33746259       3.11115038
O        2.67890996       2.76353002       2.09415004       1.17572668      -0.19280824      -1.63222155
O        6.11310002       6.22737999       5.49670000      -1.70162898      -3.86458762      -0.06366984
O        8.52903003       5.23134995       3.47677005       1.38197259      -2.04889094       0.39836124
O        0.65739805       5.66727004       7.58772001       0.33232170       0.19300596      -0.60758376
O        7.12168996       2.54515004       8.21438999      -2.76433233       0.98947696      -1.63565742
O        9.42393001       8.28470996       2.40483999      -0.31525814      -0.27129952       0.47582809
O        0.30168902       4.39426995       5.14328004       1.68110461      -0.63519663       0.44789605
O        7.99798003       0.63072197       2.39815995      -0.91883818       2.09511337       1.14030881
O        1.90295000       0.08109191       7.94332998       1.98781562      -0.25216464      -0.99984174
O        3.90546000       6.50255005       8.68435996      -0.20180037      -3.48902163       0.45387424
O       10.17750000      10.47699998       4.76354002      -1.32845654      -0.57624612       0.59972606
O        8.81888998       4.50311999       9.18087995      -1.57592712       2.76798430      -1.57229114
O        1.04574001       1.75705005       4.25702005       0.90979316      -0.67288795       1.13209856
O        8.63302998      10.42729996       0.54023801       0.71813808       0.72659082      -2.29334572
O       10.33829999       3.19205005       2.72560996      -0.46966951      -0.55914417       0.72369904
O        8.71068002       2.76405005      10.86875221      -0.58462010      -2.13495925       0.53278295
O        3.23645004       8.65596995       9.98626004      -3.12316400       2.88398207       1.95690708
O        8.74616995       1.74491001       4.62703004      -0.17940414       1.47452217      -0.07975223
O        0.98819896       5.57620995       2.70446003       1.93446832      -0.70494373      -0.36738918
O        5.27786997       4.46797996       7.70085998       0.70169032      -0.22140827      -0.60646532
O        3.49252996      10.67719998       1.38781999       1.51600186      -0.14301162       1.54770929
O        1.62156001       2.31544004       6.82979001      -1.21657981       1.41790419       1.54683970
O       10.34229994       1.09128995       8.45435004       0.21859059      -0.22492014       0.83249165
O        5.23644999       8.49533998       8.75017001       1.37094276       1.39130974      -0.06940918
O        3.76873998       5.78563995       5.95074004      -1.51672126      -3.05605249      -0.91752137
96
Lattice="11.10333477 0.0 0.0 0.0 11.10333477 0.0 0.0 0.0 11.10333477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2721.51576113 stress="0.054769262040651044 0.003780866741754918 0.008227759529668954 0.003780866741754918 0.05707198350225734 0.006381125986531435 0.008227759529668954 0.006381125986531435 0.035194585345930424" free_energy=-2721.51576113 pbc="T T T" config_type=quench 
Hf       5.89695001       9.25605997       6.65141006      -1.20352866      -0.27408193      -1.59653880
Hf       3.61755996       4.04568001       5.60583001       0.93692781       2.64948249      -2.35425651
Hf       7.91819996       8.91406005      10.07089996       1.12060823       2.76473895      -1.41490036
Hf      11.10324328       7.25837996       2.18644004      -3.90409332      -1.39965170       2.73780891
Hf       1.13308998       1.01408000       6.14070995       1.86435598       0.04317073      -0.37086625
Hf       4.37196005       0.28897595       8.57562996       1.92814174       3.76661100      -0.08765494
Hf       9.34298998       4.19535996       8.27132997       2.56883698       2.00109674       2.10370699
Hf       5.49888002       6.27122999       0.41759897      -2.68876994      -1.09365159       2.21724078
Hf       8.91740005       1.09688001       6.50111998       0.54505010      -3.59297370      -1.91913265
Hf       7.27415003       8.72380996       2.09197997       0.22828284       0.18607938      -1.83437120
Hf      10.20870000      10.79449995       0.83295496       1.29222507       0.94433802       2.00414715
Hf       8.61921999       5.59220000       0.22777303       1.60673176      -1.08500787       2.34147367
Hf       7.77608005       1.45189004       9.92181004      -2.13470234      -2.56932191       1.74067376
Hf       7.95254002       1.33985995       2.76557998      -0.75009388      -1.15987424      -1.71129247
Hf       0.12747705       4.16028996       5.01693001       1.91172502      -0.02810289      -2.50005037
Hf       0.24593798       9.01221997       9.29023004      -1.20200023      -0.63500914      -1.15405058
Hf       0.94416597       4.63253000      10.81699997       0.42205261       0.09882437       1.50273521
Hf       3.48208995       7.14823999       9.00710999       0.32777645       2.69302521       0.45108171
Hf       5.15587003       3.36354997       1.59505000       2.99965633       0.77226492      -0.04419313
Hf       1.62360001       4.69244004       7.90456995      -2.85711844       1.70027159      -1.41525423
Hf       6.01574003       6.85938995       4.20532997      -0.61104762      -0.88942846      -0.66273867
Hf       1.83276996       1.87459000       2.78415997       1.99614923       2.20737676       0.94939531
Hf       4.92891998       3.76494995       8.93317999      -0.21398813      -3.69197155      -4.96315260
Hf       2.52583001       8.45532000       0.98124300       2.67515449       2.70121474      -0.63966910
Hf       3.05208000       9.74211001       4.35023005      -0.31736804      -1.42603794       0.14696850
Hf       7.23583997       6.59072001       7.87772997      -3.10386717      -1.73682874      -0.91133556
Hf       1.95725999       1.27154002       9.90880004      -1.28558610       0.45390818      -0.30692086
Hf       2.64793005       5.42899996       3.02034001       2.34228137      -1.23406973       2.50085749
Hf       7.61761004       3.89214998       5.01053004       0.60856986       1.59175384      -2.92236631
Hf       0.92549104       7.74394000       6.08400000      -0.89131960      -4.58281719      -2.04571620
Hf       9.22101996       9.30692002       4.92334999       0.73227384       0.76047742      -3.51883365
Hf       5.27834004       0.20256502       0.76373200      -1.40533000      -1.00774574       1.64920091
O        1.59226995       9.01601998       3.33892000       2.48101018      -0.85746904      -0.49251993
O        0.44090598       8.94748997       1.05647997      -0.25503061      -0.21549998      -0.03282467
O        6.85160996       2.93940003       2.92496003      -1.01188675      -0.95446692       1.74609529
O        7.19286995       8.56175002       8.12478006       0.89180838      -1.14814162       1.32156895
O        5.45654001       7.68869003       2.29041000       3.23006441      -0.95527506       0.17388221
O        0.00156524       5.35353004       9.18361005       1.00334693      -0.49839695      -1.65256173
O       10.70380003       5.58928004       0.82128603      -0.85495177       1.10276778       0.40105423
O        0.01315190      10.77690006      10.22779996       1.07049999       0.39415336      -1.54197880
O        6.32514001       2.16783995       0.56224700       1.35288908      -2.32355119      -2.73283393
O        6.94479003       7.56642000       0.07526551       1.35564297      -0.59429161       0.07911705
O        1.90946002       8.35464995      10.07840004       0.67917355      -0.46573571      -0.40197850
O        3.40423003       2.27107998       9.13169996       0.47661638      -0.14957698       0.28802533
O        2.07528000       6.90089999       7.55181001       0.10656534      -1.35175565       1.75145371
O        2.20245005       8.97995002       6.04452998       3.07791152       4.02775240      -1.92506590
O        0.78203396       5.42244000       3.43712999      -2.36384790       0.12639250      -0.35160388
O        8.20704000       1.82174001       4.76728995       0.67536950      -0.60300027       2.78805673
O        1.98475995       6.73589000       1.75301004      -0.26259941       2.34629617      -2.41693233
O        8.37752005       5.78913996       9.23271999      -0.38673542       0.95063950       0.67456287
O        2.21420004       0.48796303       4.48022001       1.36530762      -0.78803390      -0.28417825
O       10.88310001       8.60964003       7.24167999      -0.41092468      -0.23113356       3.07993826
O        4.38705004       1.59331000       1.83084997      -3.45079253       0.74632091       1.24746175
O        3.58291000       4.38609004       7.53750003       0.40071542       0.91977908       0.92815013
O        8.34990006      10.67199997       9.32076999       2.28212237       3.51436313      -1.15964213
O        6.38618004      10.79150006      10.34009998      -0.92710934       0.43980834      -0.29637625
O        4.48259001       8.79224004       8.32081998       0.48127067      -0.75658290      -0.84753064
O        3.58718001      10.88643779      10.10710005      -3.08975252      -0.13144418       5.91840056
O        6.66855005      10.95970003       2.19437004       0.44154549      -0.86002182       0.37521625
O        4.99680999       4.06278003      10.62679996      -0.28325230       1.13288840       7.73633246
O        4.27282004       7.71697000      11.04829998      -1.88720096      -1.31778333      -1.28738755
O        9.18420996      10.71240001       3.36900004       0.15086008      -0.78893324      -0.19954095
O        4.90763000       8.88884005       4.83031004      -0.42439897       0.31723941       0.62982497
O        0.85949205       2.97377995       9.64980998       1.08431036      -0.95188594      -1.21663048
O        6.99453996       4.67824998       1.39524005       0.50961012       3.93445747      -4.23923605
O        9.58705005       4.07996000       4.17668004      -1.33670503      -0.57379530       1.24256366
O        4.18215998       5.93423001       4.45861003      -0.59732948      -1.14745402       0.13626213
O        4.22713004       5.41309999       1.85032000       2.37609359      -1.65916950      -2.34834868
O        5.86382998       1.89696000       8.68421003       1.44196307       0.41762572       1.01154315
O        2.62712995       5.64359001       9.98095995      -1.37047417      -2.10517421      -0.91518918
O        7.65209999       8.21738997       3.79063996       0.16884228       0.19171207       2.55601832
O        2.97371999       3.53596000       3.64653000       1.01845822      -0.94917635       0.51749557
O        7.46791998       5.49269002       4.01684998      -2.37118779       1.60116140       0.21722579
O        8.03211995       4.93020996       6.84830005       0.68380195      -0.11744749       1.23692266
O       10.81660003       4.69656005       6.89221996      -0.32550016      -0.66099764       0.89927330
O        5.85939997       3.99033000       5.74088997      -4.18754185      -1.09040571       0.72671388
O        9.04057001       7.26642999       1.80699001       0.05794378      -0.29253596      -1.41529660
O        0.64128098       2.31310999       4.24702999      -0.90166880      -0.38146741      -0.37094885
O        8.84893999       1.25204001       0.79234696       0.54853233      -0.51145963      -0.24156064
O        2.12619001       0.35522499       8.04861995      -1.27329149       0.88028323      -0.72112428
O        5.46961996       5.74636003       9.06462005       1.35062834       3.36356716      -1.61175369
O       10.52880004       7.62569004       4.21233995       0.19138916       1.81658429       1.64143125
O        8.66332999       2.20283000       8.14217998      -1.00790670       0.54823165       0.76070711
O       10.37149999      10.49969998       5.97329998      -0.18380594       3.25133331      -0.19643274
O        8.66748996       9.66178005       0.75327699      -1.00869561      -0.80050497      -0.41012658
O        0.85663505       1.14161002       1.41523005      -1.77635065      -2.65390241      -2.02878592
O        9.33835001       3.96785996      10.36810003      -1.43042858      -1.37446313      -0.09282023
O        9.71241003       8.13811005       9.77093005       0.04730587       0.27453099       0.36388683
O        7.63241000      10.09359995       5.71769999      -0.59283567       0.71593508       2.26521591
O        1.94568998       3.52518998       1.01365996       0.41020123      -0.41400672       1.78460910
O        6.45767996       7.20247001       6.13177999      -0.15656441       0.24159007       0.77249194
O        4.08467003       9.81454006       1.56141001      -1.97609379       0.06794284       0.24530941
O        1.83874999       3.06001000       6.27926003       0.75793120      -1.62445771       1.24314323
O       10.67110005       1.83414999       6.70050001      -2.00227334       1.45138166       0.21087931
O        4.85663005      10.91007379       6.90007002       1.49211273      -1.15134612      -4.64476893
O        1.86524999       5.39183999       5.58035996       0.90730628      -0.25205378       1.13314906
96
Lattice="11.02068367 0.0 0.0 0.0 11.02068367 0.0 0.0 0.0 11.02068367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.05101306 stress="0.07043893769567605 -0.00746202159286932 -0.007859687700168943 -0.00746202159286932 0.05883151010088688 -0.007102926613869612 -0.007859687700168943 -0.007102926613869612 0.013599183290491815" free_energy=-2717.05101306 pbc="T T T" config_type=quench 
Hf       6.03181998      10.53799999       6.66470004      -0.61192332       0.53134808      -1.81278852
Hf       2.53619004       3.10273000       5.19805004      -4.77568746       0.21773613       0.47052619
Hf       8.14752002       0.51364497       8.69118005       1.04727961      -1.93655571       1.02289824
Hf      10.75279994       7.52992003       2.46648995       2.81656271      -3.73522218       0.32441020
Hf       1.97440000      10.37479997       4.83751995       0.98410535       1.20651682      -1.30163618
Hf       3.28656999       9.71207998       8.08423000      -2.62081276       0.73209742       0.62810036
Hf       8.27271995       4.26324998       8.60712000      -1.04904044      -1.18993885      -0.69922036
Hf       5.03898003       6.59596999       1.75031997       0.65962979      -2.33573854       5.40373947
Hf      10.20080002       0.97521898       6.21950002       1.96327894      -1.01314830       3.87444547
Hf       7.77396998       9.97563996       0.57321000       1.30148870      -0.12846743       1.10618142
Hf      10.93649997      10.61129999       2.12904995      -2.85043038       0.30801114      -3.42777871
Hf       7.58923004       6.35819003      10.68030005       3.44717203       0.97025941       0.90841841
Hf       8.60536000       2.52589000       0.77355799       1.24102800       2.01951937      -0.50552702
Hf       7.81761002       1.51860998       3.53039005      -0.12808866      -4.00436020      -0.01153468
Hf      10.14449997       3.68624996       4.26285996       2.74327180       3.05085900      -0.42199668
Hf      10.80969995       8.71583001       9.68852999       0.29449384       4.08548468       3.95505667
Hf       0.29583405       4.72938004      10.83409997       3.74086259       3.47236628       4.39575856
Hf       3.32597995       6.26429998       9.30405999      -1.12181628      -1.03606421      -0.80623661
Hf       5.47711998       3.38953998       2.88733999      -3.44325579       1.79461652      -0.46234173
Hf       0.81191504       5.51064997       7.17723997       0.68470934      -7.13982942       0.33024634
Hf       7.85523000       6.57978997       4.30119000      -0.90541043      -0.76245000       1.01089400
Hf       2.34329998       1.64971005       2.27091998      -2.12799340      -0.24755734      -0.31562171
Hf       3.87510998       2.79020997       8.25379005      -2.29427012       2.37899067      -0.82850112
Hf       2.88908997       8.79300995       0.56371998      -2.47065812      -0.07984074      -0.78648687
Hf       4.97501995       9.46001997       3.69094995       1.13406766       1.43944323       1.19020379
Hf       6.23024000       7.33120002       7.33820003       0.33978502      -0.93109545      -2.14548575
Hf       1.83627998       0.61938204      10.29759997      -1.50906868       1.89120430       0.43864688
Hf       2.12427998       5.06373998       2.74608998      -2.70401947      -0.70593029      -1.16746131
Hf       6.45222005       4.10146998       5.83515004      -0.56801370      -1.50832963      -3.94395230
Hf       2.64314997       7.03836999       5.45939002       0.74770395       0.98707279      -3.60862182
Hf      10.14440002       8.29727998       6.10632002      -1.33546344      -1.56766717      -1.66667964
Hf       5.37777998       1.15324005      10.95510002       0.03025413      -1.55558452       1.80423252
O        3.32050995       6.45073997       3.62422004       0.23759167      -0.82042072       0.32778062
O        1.04096000       8.60804001       3.32562002      -0.84945568       2.10798383       0.99292360
O        6.32423001       2.52456003       4.54298997       1.11337048      -1.02492185      -1.38451575
O        7.03896995       9.94795005       8.23139999      -0.59479705      -0.93421744       1.27482549
O        6.29365004       7.57271996       3.38371996      -0.25531094       1.10040513       0.43070170
O        1.41008997       5.29165995       9.38251999       1.47799253       1.68470451      -2.39133616
O        9.61914002       6.40469004      10.90949996       0.35761635      -0.38033352      -0.28788931
O        1.13137005       9.75111998       0.91318498       2.14848905      -2.30877724      -1.54960011
O        6.35503999       2.24697997       1.57188000       0.32763070      -0.35192933      -0.34730428
O        7.29320004       8.32797997      10.62019996       0.41063626      -0.94213292       0.88562553
O        1.59935997       8.15888003       9.85022998       2.63163705      -1.95586579      -0.06053648
O        2.37470000       2.37674004       9.52796998       2.44126079      -0.81597335      -1.85046266
O        2.89405997       6.17339003       7.19069997      -1.12046186       1.52590753       1.18552081
O        3.32326997       8.89906001       4.61826995       1.71785375      -0.34756787      -0.79461549
O       10.85179996       5.59552004       3.22194999      -0.40798321      -1.46160872      -1.09329971
O        8.25765005       0.20484905       6.64612997      -0.78668907       0.10906083      -1.52512714
O        1.36037005       6.60929994       1.42121998       0.22581701      -0.72234800      -0.22319125
O        7.11946998       5.91717996       8.76198000      -0.71132204       0.96993178      -1.45399081
O        3.59679000       0.25779704       3.27786001      -0.20933772      -1.78401981       0.87541524
O       10.31390001       8.35775995       8.02732999      -1.01239279      -1.52289370      -2.79614953
O        3.18602003       0.72644501       0.68500602       4.08146611       2.58137682       2.06397218
O        2.11528997       3.75514003       7.03943998      -1.28880671       0.63787938       2.68956779
O        7.57477002       1.13297003      10.86159999      -0.06405322      -1.18772577      -2.50385784
O        5.88276997      10.35689996       0.39867797      -0.99006835       1.49213091      -0.56440961
O        2.14984995       9.29512001       6.48628002      -0.12140204      -0.90990251       3.06313113
O        3.39491995      10.14520001      10.15329999      -0.14309895      -1.13374879      -1.76869429
O        7.26396999      10.63880001       2.82767996       0.61525883       0.95076834      -1.40467076
O        5.47936997       1.80689002       9.08960002      -0.82969172      -0.62948242       1.36325066
O        4.39126999       8.19300999       8.46922998       1.13683049      -2.84739628      -0.26299033
O        9.25078998       0.97007496       1.95490001       0.17150067      -0.64687840      -0.73850430
O        5.91005002      10.93729997       4.85299001      -0.30273439       0.13906312      -1.37797055
O        0.65377495       1.04253001       0.77362995      -0.81378370       0.34714360       1.53407597
O        6.90048999       5.97093004       1.37821000      -1.52296732       0.72499363      -0.73559447
O        9.56676003       1.81748001       4.77236005      -4.99360724      -0.58448128      -5.90978679
O        6.44954004       4.83574000       3.51426999       0.40576250       1.99163581       1.82307134
O        4.18409998       4.66594003       1.79837004       1.24330502       1.94573844       0.48087337
O        7.61340997       4.09511005      10.46020002       1.29380487      -0.71791001       0.42977016
O        3.97176998       6.73418997       0.19964905      -1.33315738       1.88184434      -3.77735330
O        8.00639003       7.22900004       6.33669000      -0.04224954       1.49306621      -1.05758984
O        3.41399003       2.94059998       3.25642996       1.51061110       1.01884238       1.10315423
O        8.51558000       4.80317002       5.19457004      -1.76786026       0.35925246      -0.51892627
O        5.65295995       5.76603999       6.14930994       0.18529681       4.47473170       2.04397073
O        9.75788998       5.25778997       8.10117000       2.83183672       0.50287189      -0.82634030
O        4.16099996       3.53357999       5.94192999       5.79096302      -0.47263640       1.72575818
O        9.69615002       7.45568999       4.21712996      -3.07489829       0.87130878       0.92279875
O        0.91948099       3.07346005       3.52033996       0.50179950      -0.42127954      -0.28162733
O        8.68816005       3.27469002       2.63664997      -0.65469995      -0.82420085       0.09300295
O        0.83205798      10.58929995       9.08892005      -0.46966624      -2.67002278      -1.29228510
O        4.31917003       4.66154002       8.94852998      -0.59854358      -0.42724135       0.23862637
O        0.70278404       7.09044999       5.90823998      -1.12760862       0.24087921       1.35030324
O        6.92200005       3.08784998       7.29790995       2.59635536       0.38371962       3.24152616
O       10.71999997      10.00920003       5.60890003       0.65930293       2.32381252      -0.49572805
O        9.60811999       8.84229004       1.64439996      -1.25524742       2.67072233      -1.12188290
O        1.07952997       0.36572602       3.30150996       0.24037296       0.95412179       1.71362205
O       10.21339997       3.41559002      10.46590003      -4.70008592      -4.18969272      -0.12463230
O        9.25984005      10.28420003       9.93189997      -1.19818798      -0.30101627       0.91792424
O        9.74124004       1.28952998       8.05163005       0.98968123       2.14399621       1.70353718
O        1.66538003       3.58732996       1.08697003      -0.79656609       2.38830779      -0.19199677
O        5.57158003       8.68698998       5.92004997       0.50859353      -0.08513823       2.06540919
O        4.04785997       8.51763999       2.10810999       1.10149527       0.25091369      -1.20582372
O        1.97457005       1.28053996       5.66457002      -0.95131167      -2.83442957      -0.06719486
O       10.70799998       3.28442999       6.07198001       0.23908790       0.34888288       0.92858021
O        4.15036996       0.25381803       7.26747005       0.97809413      -1.19434642       0.80584939
O        1.54088995       4.98591004       4.92904001       2.15699134       1.62679656       0.75942238
96
Lattice="11.10994753 0.0 0.0 0.0 11.10994753 0.0 0.0 0.0 11.10994753" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2722.00033799 stress="0.04899525339522418 0.006162888155907363 -0.016890425230701257 0.006162888155907363 0.07493526401605574 0.002699127177277558 -0.016890425230701257 0.002699127177277558 0.0508591801628666" free_energy=-2722.00033799 pbc="T T T" config_type=quench 
Hf       9.17296995       5.20119004       5.86788999      -0.98249006      -2.76879588       1.19075447
Hf       3.70241001       4.06095002       3.18926998      -1.81482749      -0.17409448       6.60760340
Hf       4.97737004      10.54110000       8.11756004       4.10297304      -3.35706283      -3.78637157
Hf       0.64175901       6.44021005       3.94048997       9.21814910      -1.50498718       0.94500900
Hf       8.53236004      10.65279996       5.70863001      -2.29028097      -0.47617019       0.58906875
Hf       0.99050004       0.11335246       9.35233006      -3.42011083      -3.05163531      -3.78353739
Hf       0.20134102       4.66081997       0.33231297      -0.08034094       0.33492094      -1.46230271
Hf       5.95065999       6.78759000       9.32459996       0.62941848       0.38271483      -1.95570296
Hf       9.87760004       2.35490003       8.53399998       0.01845283      -0.19223914      -0.45259287
Hf       5.36180000       9.40080998       0.48725497       2.13481523       1.43379963      -0.29981570
Hf      10.14119999      10.41330005       3.05328000       0.53417646      -3.94006656       0.46471647
Hf       8.60940998       7.43164999       0.33868497       0.16976777       0.04330587       2.17869279
Hf       1.09103995       1.82598998       1.75123003       1.95664802      -4.98605332      -1.63339693
Hf       7.10782002       1.63293998       3.21596996      -1.01809615       1.01002489       2.29329214
Hf      11.07974892       1.77254002       5.34852005       3.39625499       0.16035960       3.45652068
Hf       9.88590995       5.67887001       8.72398997       0.58454050       2.43739447       0.25267431
Hf       3.77170998       4.36048998      10.51950004      -1.03915222       1.16105659       0.28359461
Hf       2.23418001       7.55263999       9.54182999      -3.61486448      -1.91120223       0.30295124
Hf       7.40183000       3.67426996      10.66480004       1.81438257       0.17648373      -0.34350842
Hf       3.68592996       1.11115996      10.69660004      -1.69982499      -0.87609614       1.56524646
Hf       9.65798004       3.27569004       2.94144004      -1.64965033       3.30307154      -0.14757011
Hf       3.58354002       0.76001396       3.30411995       0.39820897       2.69557461       2.02205522
Hf       3.24075003       2.35649997       7.31886003      -0.69960842       2.69222196      -2.02701379
Hf       2.19643996       9.04593003       1.92832004       1.03100474       0.01175840       0.59420745
Hf       2.90413995       8.73272995       6.10961001      -2.08492318      -2.11643732       1.89538911
Hf       5.25926996       9.28214996       3.93029003       0.85414318      -0.78355337       1.24318346
Hf       8.30563001      10.22580002       9.16237995      -2.60552660      -0.09007234       1.33150799
Hf       5.78753996       6.22246997       2.04426001       0.30779818      -1.01118366      -3.78615856
Hf       5.37211003       5.63310003       5.71930000      -1.48263534      -1.10235959       2.54512015
Hf      10.80646954       8.56709996       7.16573995       3.47412124      -0.53267583       0.79615084
Hf       8.05580996       7.59038003       3.97168003       1.25721770       1.00552211       1.21990815
Hf       7.06107003       2.16257995       7.02231997       1.58120857       0.28719885      -0.04117400
O        5.98355999      10.94400002       3.14172996      -2.05405617      -0.96114887      -0.07592725
O        3.06074999       8.18567002       8.00124000       0.82280627       1.65557872      -1.30723083
O        7.95648003       2.83025002       1.59098004      -0.32601408      -0.43824972      -0.11362544
O        9.16293000       1.47127002       6.95952999      -1.61692571      -0.34226104      -2.14818710
O        9.58325998       9.01076005       4.60753999      -1.48093882      -0.68160750      -0.39883279
O       10.22280000       6.48056005      10.71387957      -0.47975463      -1.18408641       1.68126986
O        2.19817000       8.65843995       0.08806089       1.09650894       0.03640448      -1.03425913
O       11.05241078       4.65566995       2.34281996       0.18537518       1.40422785      -1.14734571
O       10.76990003       2.51842002       0.97406998      -3.36244348       3.53441710      -1.95315149
O        8.22153004       3.05336999       4.31022002      -0.83324113      -0.67497823      -3.28481425
O        0.49655399       9.28007996       9.17518005       0.13249390       1.22289250       1.89696579
O        3.26981999       3.75245999       8.57048005       0.24449126      -0.12855271       0.74675925
O       10.48709999       3.63382997       4.99760003      -0.47343272       0.94341700      -0.75920517
O        3.94172995       6.50776998       9.79738000       1.72469607      -0.97009807       0.79480617
O        0.94514701       7.72860000       2.52564004       0.13869033      -0.01223548       0.27037454
O        7.08585999       0.08555248       7.89996006      -2.80595180      -0.08691620      -0.04217869
O        4.15893998       5.04829005       1.66489996      -0.36472404       0.95926205      -2.43539742
O        0.40670896       6.90614003       8.10711003       0.23577516      -0.05890705       1.77303519
O        4.18817003       7.18605005       5.55306996      -0.14646399       1.89350333      -0.27852355
O        4.52835995      10.25509995       9.95664999      -2.08308609       2.21290368       2.15254861
O        5.90681003       8.72317995       8.49899998      -0.95316444       0.69014570       0.41564187
O        1.68679000       0.74670902      11.07809998      -0.05123416       0.38593292      -0.97001432
O        7.89122997       2.34192006       9.18700004      -1.87534281       1.87258529      -0.00027064
O        5.07521001       1.87862002       7.33290000      -0.32786877      -1.50777992       0.92180947
O       10.24880005       4.24128002       7.39627003      -0.89295045       0.54884898       1.24523188
O        7.02590004      10.27470001      10.95659348      -2.25806827      -0.15825797       1.09629963
O        4.82754995       2.58941002      10.57619999       1.12420276      -0.22033552      -0.40299386
O        7.70356996       3.97295001       6.64776998      -0.27788917      -0.48389010       0.18329988
O        2.75886006       1.02524996       8.76759996       1.87434440      -1.55798105       0.31704995
O        9.08831004       8.91225004       1.97593005       0.19067962      -1.29421438      -0.57928154
O        7.83063998       5.90519997       1.95231997      -0.03027842       1.57400636      -0.59050867
O        1.22033997       7.80679004       5.68884997      -2.49824804      -1.61675462      -2.59768189
O        2.10302997       4.88972999       4.39929003      -1.07832174       2.10109950      -3.55798783
O       10.36030004      11.09348825       5.09881998       0.85147541       0.31617985      -0.04307602
O        7.79673998       5.50809001       9.64238001       1.18599922       0.04948762       1.08827575
O        5.90197998       4.80052000      10.95629996      -1.88996992       0.71564371      -0.24610021
O        1.12225002       9.94665003       7.08968003       0.79273198       0.29653137      -1.28136046
O        3.26275995       9.97692997       3.76599002       0.13844694      -0.91736123       0.40386411
O        6.91511998       9.17633004       5.20373000       1.18495991      -0.36053758      -1.86977257
O        4.96256003       2.36040001       3.16249000       1.20855070      -1.06003857       0.21023303
O       10.02520003       6.32252004       4.19208995      -7.70298694      -0.40759285       2.05609691
O        7.51649000       6.18123995       5.37045998      -0.07205318       1.71154578      -2.41663062
O        1.61662002       5.57796002      10.40490004       0.04371355      -0.86558994       0.99000982
O        5.92554995       5.87804004       7.67048998      -0.93122708       0.20273563       0.35975958
O        7.04123999       1.11390000       5.34900000       0.15909774      -0.84251757      -0.50788286
O        2.47218997       2.53205003       2.78204996       1.61683110      -0.40791349       1.53429752
O       10.69580002       1.80902998       3.40648001       2.44263503      -3.47243064      -2.29852207
O        9.63509000       0.41233104       9.55180005       3.99662947       1.68858993       0.15282386
O        2.08133002       1.15162005       4.89633997      -0.58285872       0.93699517       0.42170529
O        6.14624995       7.60941004       0.40997195       0.64007989      -0.14620338      -1.32287730
O        9.95660999       3.84832995       9.93325999       0.96554276       1.15670433       2.12105380
O        8.60095997       0.21165250       3.49330002      -2.79569817       1.66918765      -1.22695054
O        5.46255000       5.69512997       3.81202998      -0.60133745      -2.31065708      -1.20909592
O        4.28824999      10.05949999       6.16003995       2.18812844       2.14356013       1.43985611
O        6.32307999       7.80147004       2.98369995       1.90838908       3.72765480       2.13964696
O        0.91587797      10.65130001       1.89953006      -1.46178287       1.19259745       2.58149032
O        8.19249997       8.38221999       9.88602005       1.23979307      -1.54393722       0.22095705
O        2.51385005       3.18640006       0.47654198      -1.01843139      -0.23858944      -1.41102950
O        4.13085003       8.22352006       2.17244003       0.60246811       1.53950178      -0.75309065
O        3.84117004       0.07629401       1.42785001       0.01730371       0.11524591      -1.56953248
O        9.13257996       6.89559002       7.38157002       0.54468874      -2.04255138      -1.61551000
O        0.42910695       1.70766004       7.59504999       1.50655398      -0.19890267       1.26480159
O        9.05591999       9.61230005       7.46759001       1.13184115       0.11407626      -2.16085189
O        4.07837997       3.95678004       5.41992002       2.20987122       0.32089243       1.07123519
96
Lattice="11.02339676 0.0 0.0 0.0 11.02339676 0.0 0.0 0.0 11.02339676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2725.57169394 stress="0.04745812071707395 -0.012977588581724486 0.005382113256461269 -0.012977588581724486 0.06667538893225124 -0.00636200620934688 0.005382113256461269 -0.00636200620934688 0.05347741558431808" free_energy=-2725.57169394 pbc="T T T" config_type=quench 
Hf       8.59195996       4.84003995       6.70055000      -3.02989394       0.22475968      -3.74610028
Hf       3.97873996       4.23562005       2.85420005       2.06856944       0.11250822       0.54903573
Hf       4.22005005      10.52970005       7.90869004       3.15382625       2.77429425      -2.05207399
Hf       1.66946996       7.84144996       3.65041999      -3.00442848      -3.82760901       2.04263082
Hf       7.84059995      10.37240003       5.64771001       0.05727777      -1.21776647      -3.03788057
Hf       1.19182000       0.10776296       9.67689998      -0.26569661       0.12105459       2.29943050
Hf       0.60461997       5.48591003       1.08597996      -0.54581570      -4.48231885       5.68074779
Hf       6.17584999       6.97343000       8.95065997      -1.02073160      -2.10788881      -2.86761181
Hf      10.73259999       2.15668999       6.86649005       2.36529368      -1.52179427      -0.56001248
Hf       6.44962001      10.56390002      10.87810001      -0.59065181      -1.83980503      -0.35362904
Hf       9.75323998      10.51949999       1.75861000      -1.80979254      -0.17758324      -2.90199283
Hf       8.56143000       7.62097001       0.45999797       0.28060214      -3.13541618       0.53506487
Hf       0.16786903       2.20447002       1.73887999      -0.62261499       2.54087573       0.12359808
Hf       6.64342004       1.36403997       2.47506002       0.22584339       3.16710419      -0.14420322
Hf      10.97050000      10.41119996       4.46921002      -0.07323028       0.96060159       2.55491472
Hf       9.76949001       4.19000997       9.58239001      -1.17415412       0.07155998       1.39498459
Hf       3.55342006       5.17628001      10.87589996       1.79431050      -0.48811829       1.50557112
Hf       1.72871002       7.76379002       9.40776000       2.35814248       0.90060595       1.95339224
Hf       6.81820999       4.32600000       0.34531297       1.99010570      -0.84927020       0.85193765
Hf       4.27239002       1.80002997      10.43289996      -2.84176177       3.70842928       6.13117755
Hf       1.00241005       4.07881995       4.71695006      -1.94127700       2.40571816      -5.56979821
Hf       3.17049999       1.30844005       4.84180998      -0.83556246      -0.20381286       1.91105227
Hf       2.55482002       2.89739997       7.94420004       1.63997600       2.04896208      -2.96432929
Hf       2.43333999      10.43899998       1.65867001       0.33246707      -0.53643656      -0.14035097
Hf       3.24137999       6.46548004       6.37058006       3.43051974      -1.61829666      -0.04204832
Hf       4.52631000       9.40338999       4.25951999       2.55639798      -3.61048089       0.48355919
Hf       9.35642999       9.69995001       8.84962999      -2.92642972       0.36948223       0.93753369
Hf       4.93300995       8.00346005       1.22318995      -3.67113614      -0.65539459       1.75193987
Hf       5.48566001       3.95482999       5.94617002      -0.35293303      -0.74629914      -1.39353449
Hf      10.65740004       7.40047000       6.79075997      -1.78676887       0.37353327      -0.97601788
Hf       7.31992998       6.81865997       4.15349001       0.32469163       1.45041087       0.58131282
Hf       7.53298997       1.85676001       8.38575002      -0.62486364       1.51376028       0.57800513
O        5.36881002       0.86274097       0.91170204      -0.34641764       2.20271619      -0.96726234
O        2.75981001       9.69689003       8.38548006      -5.46591929      -3.03842624       2.02223655
O        7.30810000       3.25555002       1.84212997      -0.09604999      -2.20587060       1.06381216
O        7.41398997       0.43587205       7.12545995      -0.20511160      -1.33813660      -0.09381654
O        9.61596000       9.31270999       0.10842095      -0.73698525      -0.45999898      -0.39930834
O       10.01600006       5.62900000       7.89706002       0.45222902       1.13032620       0.66668761
O        1.75112996       9.54540001      10.84440006      -1.27943451       0.82048912      -1.37336827
O        1.57942005       6.10435003       2.70027000       0.30576261       2.43424755       0.50458965
O       10.62179998       3.48486996       0.29745203       0.16436451       1.69567220      -1.66559963
O       10.33460003       3.55580001       5.54612004      -2.42761482      -0.07655212       0.82362272
O       10.92700002       8.53488004       8.78334002       1.65215091      -0.68687533      -0.30637252
O        9.62612004       1.29470996       2.53718005       1.77156833       1.05797196       0.26300417
O        9.87331001       0.59516598       5.71427005      -0.54189990      -0.87045319      -0.21692438
O        3.79843004       7.03449003      10.05140004      -1.19835922       1.79592734       0.79760728
O        2.90268998       8.74617001       2.73006998       2.84754547       1.59138624      -3.13131475
O        4.38675997      10.30850005       5.95618004      -0.42202618       1.11957914       0.63055437
O        4.33809002       5.98235002       2.03746997       0.86507645       1.24181966      -2.51631081
O        1.76715004       6.99148004       7.68738003      -1.18481308       0.25810588      -0.81002236
O        4.75460995       7.49739002       7.30842001       0.84324432      -1.00276445       2.18927225
O        5.62831997       1.68401004       9.23477005       2.87081153      -0.24054089      -2.34651040
O        5.58708000       9.99708997       9.17227004      -0.86258093      -0.91635148      -0.84808387
O        3.45147998       3.73706003       9.63717000      -0.63653264      -3.06816441      -1.09978435
O        7.88414005       3.14966004      10.21109996       1.18215409      -0.58520612      -2.58465951
O        3.96893002       4.74755001       7.25072002      -0.65582800      -1.11320028       0.39443144
O        9.11407003       3.29653997       7.89636996       0.61499330      -2.77873393       1.68893055
O        8.05363999       0.02540320       9.80387000      -0.22437300       1.28993265      -1.81306009
O        4.88353001       3.55031002       0.84099401       0.08540934      -0.24579788      -1.11128976
O        7.22011995       2.99987997       6.39942002       0.12410723      -0.31042474       2.81369704
O        2.86234997       1.11747998       9.11126998       0.20284974      -0.22693153      -0.54786169
O       10.29000003       6.69817997       1.06441996      -1.60629587       2.11033817      -0.70007238
O        7.99844000       6.67427001       2.26152999      -1.34952939       1.14138244       1.06362095
O        1.37860000       5.77612002       5.40083002       0.11675281       4.65702621       0.28662174
O        0.06948642       4.01896996       2.77983996       0.76680688      -2.09004948      -0.69388658
O        9.43173997       9.80490002       3.56289003      -3.14671574      -0.64651781       1.63011800
O        8.24128003       5.64482001      10.69450005       1.34815111       0.33001991      -0.71240670
O        5.58157999       5.42151002      10.17999998      -0.01317675       1.66105933      -0.26090598
O        0.45380999       8.72084001       5.38573998       0.60207155      -1.09632559      -0.45626438
O        3.90704004      10.99840000       3.35638996      -0.01290972       2.34343553      -0.37019652
O        6.39664995       8.49402998       5.23329996       2.74158903       1.56510478      -0.10418212
O        5.50733995       3.10171003       3.93125999      -1.76428007      -1.17668475      -0.62522177
O        1.66492997       3.54194999       6.27328998       1.91797541      -2.85417565       5.27337596
O        7.09110002       5.09911006       5.05719998       0.40599323       1.14134232       0.29224183
O        1.30034998       6.02879997      10.45370001       2.37526414       1.09064612      -2.89534566
O        7.06852995       5.33725996       7.84151004      -0.33575185       2.36192475       0.68348652
O        6.99461995       0.22915900       3.98651002       0.18129322      -0.72493665       2.78028908
O        2.76647001       3.13307005       4.10621000      -0.57922179      -1.37584969      -1.24611620
O        1.49487005       0.30280202       3.76951005       1.21296307       1.85672701      -1.05989590
O       10.90862876       0.75516298       0.40793303       0.93840050      -1.73959013      -1.48836400
O        1.63018004       1.06585003       6.42371999      -0.58556280       0.66656594      -0.09121150
O        6.59698001       8.55147996       0.62808702       2.15807278       0.20607024      -2.12725106
O        0.67034599       3.21051999       8.48045996      -1.01090769      -0.75024683       1.32600949
O        7.50320001      10.94260000       1.40654001       3.22287411       0.10846973       1.91129316
O        4.44821000       5.26429996       4.93264001      -1.60089378       1.42307195      -2.14019167
O        3.30960005       7.91588005       4.84339999      -1.41315306      -0.89398926       1.38612438
O        5.57956999       8.20697004       3.01298998       0.13296486      -0.19521526      -0.56394625
O        0.37871596       9.54998001       2.37326997       2.75240227      -0.09214687       0.49876676
O        7.98091004       8.04686997       9.46133999      -0.97963565      -0.15685964      -0.64351572
O        2.61235995       4.11105997       1.33559001      -1.73545370       0.73092349      -0.41470547
O        4.19819000       9.83322001       0.69673600       0.04711778      -1.89067758       0.80819108
O        2.39020995       1.13621005       0.72353299       0.16451476       0.39346117      -0.75560082
O        9.10875003       6.81439998       5.45710005       0.61465896      -1.07953628       0.92308273
O       10.43769999       0.67051101       8.48045004       1.08716511      -2.29464600       1.11420739
O        9.08659003       8.92511005       7.00866001       0.42065248       1.17432055      -0.01983562
O        4.12779999       1.94372998       6.53396002      -0.23279807       0.89644314       0.24848582
96
Lattice="11.08389706 0.0 0.0 0.0 11.08389706 0.0 0.0 0.0 11.08389706" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2723.75119432 stress="0.06477252433516474 -0.007411065363112806 -0.00020045387370565734 -0.007411065363112806 0.05236144732789251 -0.0005688239786852844 -0.00020045387370565734 -0.0005688239786852844 0.06675099220746288" free_energy=-2723.75119432 pbc="T T T" config_type=quench 
Hf       8.57979001       3.98836002       6.79520998      -3.06494111      -3.37893617      -2.47329136
Hf       3.58375998       4.33677002       2.58156997      -1.18389884       0.25336180       1.14359484
Hf       3.99294000      10.41859999       8.17970998       2.60604863       0.25187804      -0.27213848
Hf       2.34162000       7.22614004       4.05805002       2.94751557      -0.52033058       3.40366963
Hf       8.20531001       9.66085004       5.03813996       1.60500124       0.10983344       0.16163912
Hf       0.92743999       0.23411197       9.66150997      -0.34600255      -0.27827700      -1.11323805
Hf       0.56209302       6.42860000       1.64956996      -1.23402716       0.65140743      -3.28995148
Hf       6.41912005       7.10922000       9.04388996      -0.63971061       1.78242443       2.29047132
Hf      11.03079998       1.31263002       6.52255997       1.14799246       1.96211573       0.05742997
Hf       5.90495004      10.38099998      10.75930004      -0.75357604      -2.59224464      -0.95516459
Hf       9.47741996      10.86929308       1.81509998       0.86182416      -0.97144273       1.74911332
Hf       8.42507000       7.42079001       0.44820597       0.43761505       2.31497515      -2.12211920
Hf       0.26315898       3.05361996       0.57438495      -1.23111588       1.05551399       1.15730857
Hf       6.48434003       1.59034005       2.52025995       1.99800639       0.27467277       0.56398115
Hf       0.30723000      10.12589999       4.22663998      -0.00399942       1.05295618       2.01531807
Hf      10.10839995       5.48216997       9.46875003       1.67759524      -0.77407197       3.79748858
Hf       3.44975999       5.64046997      10.44829996      -1.34389177       0.10018789       1.07289697
Hf       1.23121004       8.26902003       9.53628998       0.25276585      -1.92380568       2.74746786
Hf       6.40896000       4.52959004       0.59170298       3.36487330      -0.59499608      -2.01648851
Hf       3.79484006       1.99031999      11.05429563      -2.66950432      -2.22180465      -0.15351717
Hf       0.63982605       3.97882000       4.49029995       0.01173453      -0.92082513      -0.42171345
Hf       3.79798001       1.35124000       4.22635002      -2.53491599       1.75263269       1.43642106
Hf       2.79515999       2.98594002       7.55945998       0.23636684       1.88424846      -2.74061808
Hf       2.45729998      10.07159998       1.90531004       1.28247134       0.43548542      -2.92558071
Hf       2.71964995       6.33714000       7.30566002       1.54158594      -2.97092080      -1.13617555
Hf       4.78019995       9.22051995       4.82259995      -1.48333866       2.07735187       3.29267019
Hf       8.71247999      10.12309997       8.16178000       0.25138541      -1.45070825       3.99238042
Hf       5.57824996       7.76966997       2.24043001       0.32823373      -1.39076222      -3.35167779
Hf       5.54591003       5.73462002       5.41394005      -2.71801634      -3.20830613       4.10848428
Hf      10.56160000       6.92126005       6.36084003       0.27847782      -1.99940723      -2.19127046
Hf       7.97530995       5.18266002       3.31000003       2.35733829      -0.10428877       2.57274128
Hf       8.50968003       1.95197004       9.85372004       2.48311048       0.49221486       1.38529717
O        2.88554995       0.86449797       1.48270998       1.71700494       0.07795172       1.56656544
O        2.42946000       9.47336004       8.45936003      -0.93740183      -1.78918277       0.45502489
O        7.29403999       3.39803000       2.53335003       0.27391560       2.27922574      -0.28854882
O        7.46481004      10.48349998       6.90458000       0.79163110      -0.84374450      -3.13075656
O        8.35194997       9.50587998       1.10166998      -1.15829282      -1.70374645      -1.88751219
O        9.63358997       5.36355997       7.54975004      -0.08884099       1.54837025      -1.34316931
O        1.58996996       9.97216002       0.08429315       0.00804624      -1.33651187      -1.91578716
O        1.63915996       5.62745004       3.22075005      -2.24938455      -1.63538239      -1.29124386
O       10.83499995       5.12789005       0.52410196       1.08351165      -2.51324195      -0.44260377
O        9.67910001       2.89561003       5.73398004       0.56342580      -1.35799868      -0.21522645
O       11.02490003       9.40422002       8.85868003      -2.69693839       2.19261958       0.01638713
O        0.39122200      10.19982803       2.27879005       1.97548965       1.59863615       0.01900562
O       10.07629999      10.62319998       6.01493001      -0.45859951       0.35543579      -0.00783226
O        1.87409003       6.82982000       0.11233297       0.59343533      -0.73183419      -0.58888885
O        4.06533004       8.27205004       3.24485997      -0.44596923      -1.35848110       0.46281727
O        4.92435999      10.30020003       6.41448998      -1.06814398      -0.60660275       0.33145248
O        4.06144003       6.10634999       1.57881003       1.52351669      -0.46263949      -1.46587422
O        0.30899300       6.76392003       8.21333997       2.06618245       1.83580978      -0.42029084
O        3.46274999       7.03115001       9.07515996       0.17502625       0.50405206       0.68923298
O        4.16264001       0.11910102      10.03249998       0.74937570       0.77957036       0.33849075
O        5.45840000       9.27006995       9.02756005      -1.04958927      -0.65753212      -0.28132669
O        3.71857996       2.36993005       9.10074004      -0.03442022       0.71210607       0.49906211
O        7.83771999       3.45690999      10.84510004      -1.99442763      -0.52794236       1.02332023
O        3.88722999       4.71188002       6.63233001      -0.14335176       0.40508369       0.78473078
O       10.29600001       3.42455997       9.83427002       0.07886721       0.86934412       0.85668817
O        7.50858001       0.09940294       9.65883000       2.67344565       0.62343443      -1.16227895
O        4.77325001       3.62887000       0.42214995      -0.87050174      -1.24251534       1.48093738
O        8.13164998       2.58521003       8.16879001      -0.48427070       1.71275971      -2.45721975
O        1.55755000       0.69568900       7.88187004       1.30315786       1.68201247      -1.95476318
O        9.24562996       6.94355996       2.03899005       1.87675609      -1.82676813       1.96752572
O        6.91748000       5.98718003       1.88042005       0.12711572      -0.03846966      -0.69982612
O        1.52269004       5.74069998       5.85413004      -2.87135437       1.06980349      -1.74681704
O       10.82120005       3.51730005       2.43982001       1.40519354       0.33261119       2.60112726
O        9.66759004       9.66982999       3.47998999      -2.46309029      -1.57486784       4.05002492
O        8.24926997       5.75079996       9.96049000      -1.39571713       2.52655736       0.50853138
O        5.51318005       5.47432002      10.21780001      -0.49310975       2.01019830      -2.18683974
O        0.89279294       8.34886998       5.08902004      -0.82531756      -0.52171076       0.13915086
O        5.55632002       0.61269300       3.88320997       1.06900021      -1.29490723       0.03562776
O        6.56326004       8.92092997       4.01440995       1.04267555       0.76322964      -0.07390662
O        4.85937001       2.89295000       3.27312002      -0.13867143      -0.18633621      -1.66313071
O        0.73760697       3.27969998       6.65903998       2.51200903      -1.86820904      -0.89863660
O        6.93096001       4.20790997       5.46467005       0.93922265       1.40260317       0.16854164
O       10.54330004       7.12361998      10.67880002      -1.67167461       2.83417078      -0.34698261
O        6.08856000       6.50368996       7.29780996       0.32085344       0.08361575      -1.10472214
O        8.52824002       0.75855199       3.19122000      -3.72435464       0.29505604      -0.40461933
O        2.38782999       3.14723998       3.98103999      -0.45606379       1.20023418      -0.46726732
O        3.35191002      10.37900000       4.04928000      -2.27195283       1.28141389      -0.72977334
O        9.89075999       1.37631997       0.89337197       1.06848803       2.07720531      -3.67640009
O        0.82811397       1.07182005       4.51797999      -1.08256619      -1.86913532       2.62649648
O        6.29727998       7.63742001       0.30250405       1.09305664       1.35157644      -0.41448239
O        2.29241005       4.85114997       8.57068004       0.50651769      -1.57704000       2.27156632
O        6.06635995       1.05189996       0.55133798      -0.41721004       1.97425479       2.47924628
O        3.99927999       5.75927006       4.06153004       0.90481849      -0.65581347       0.32825218
O        3.62584000       7.58892995       5.93828996       1.29160244       1.12218444      -1.61068153
O        6.76067998       6.47198004       4.21812001       1.21094064       0.90189928      -1.83371324
O        1.91175001       8.10237996       2.41533003      -2.49958395      -0.15568800      -0.56090668
O        7.86659998       8.52045004       9.33290002       1.49645761      -0.29869988      -1.47760804
O        2.44674002       3.80599999       0.97311906      -1.00936019       0.18676429      -0.80301436
O        4.76523003       9.68457999       1.12320001      -0.04683207      -1.74014245       1.90377623
O        1.56094001       1.72214000      10.73039999      -0.02694146       0.67763268      -0.61664572
O        9.79101999       5.57190997       4.68571006       0.44356493      -0.08084210       0.75042540
O       10.45209996       1.16266001       8.78288003      -3.03668109      -1.96298351      -0.42476400
O        9.01655995       8.11259998       6.14562999      -0.27278388       1.38205087      -0.38504042
O        3.77102996       1.78039996       6.09109999      -0.96391054       0.61936362       0.83966435
96
Lattice="11.14194019 0.0 0.0 0.0 11.14194019 0.0 0.0 0.0 11.14194019" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.44878097 stress="0.0461197884557223 0.0019479472921291553 -0.0023227108120837713 0.0019479472921291553 0.04782172034924753 0.023801050979609953 -0.0023227108120837713 0.023801050979609953 0.03741349865039799" free_energy=-2716.44878097 pbc="T T T" config_type=quench 
Hf       7.71201000       4.82874997       8.00048999       4.04849007       0.18797126       1.78303048
Hf       3.07364002       3.78511998       2.27389997       0.64851924      -0.85364770      -0.41620447
Hf       5.32944002       0.97677000       7.85349002      -2.43193962       1.71502993       0.72343520
Hf       4.09104000       7.27644003       2.22358998       1.17512280       1.81225192       1.26856586
Hf       7.90308001       7.97143002       6.01741995      -0.78494579      -2.65131569       1.43304591
Hf       0.08714167       1.58460996      11.08379999       1.87218175      -1.59652029       0.59917343
Hf      10.97419995       5.82268001       4.47502000       1.86573611       0.81574899      -0.07293411
Hf       5.16034002       7.65866997       8.13339005       0.22019946      -1.61269796       0.24852009
Hf      10.34980005       1.00189997       7.18662997       1.21317505       0.50578857      -1.27616069
Hf       5.41489001      10.22599995      10.34389995      -0.85364719      -0.86169936       3.88564910
Hf       7.17913000      10.32519999       2.83194995      -0.10494815      -2.28964226      -0.33776211
Hf       9.76134996       7.38556998       1.07664000      -0.48079770       0.87668639      -3.63595559
Hf       9.60806004       1.94183004       3.07424002       0.27074865       1.13953236       0.56577618
Hf       5.75844995       1.77072995       1.60671000       0.95044565       0.34454754      -2.98971932
Hf       1.03244995      10.88039997       5.04096003       1.91271109       0.69579371      -1.66691601
Hf       0.14021296       4.72364003       9.21951997      -2.67163562       2.49629261      -0.38732231
Hf       2.71339001       7.28648995      10.40489996       0.73029161      -0.91541302      -2.12187652
Hf       2.19751996      10.17419996       8.80970002      -5.38118658      -1.14166200      -1.22917728
Hf       5.23974996       5.05931003      10.86039996       1.80419160       3.29154452      -1.47350623
Hf       3.01667997       2.62996997      10.22430002       0.35405177      -3.60041907       1.10545751
Hf       1.24637999       3.22102004       5.16578999       2.80518314      -1.04396794       3.47635878
Hf       3.97479001       1.36285004       4.51274004       0.27581836       0.50167735      -0.65054428
Hf       4.80456004       3.90022001       7.34961004      -4.04953012       1.07255565       0.20234082
Hf       1.24190004      10.12170002       1.64082997      -0.83843748      -4.20259068       0.56139822
Hf       3.19034995       5.97662998       5.42023001       0.77090370      -0.11736945      -0.65571577
Hf       4.61770001       9.32102995       4.91777998      -0.88467102      -0.50579867      -1.50497269
Hf       9.70159997       9.56332002       8.99002998      -2.03179353      -1.88832913       3.12209643
Hf       7.38591995       7.24983998       2.98619997      -0.18832010      -0.91885865      -0.98984538
Hf       6.38055996       4.13869998       4.52796004      -2.09684807       2.04152975      -2.53047926
Hf       0.13275198       8.26593000       6.49307996      -1.12099520       1.58488252       1.60119233
Hf       8.64784005       4.34408003       0.29775598      -0.23137089       2.18488598      -0.55246806
Hf       8.15996001       1.59483002       9.72171005      -2.76988999      -0.53761104      -0.02338403
O        0.40649798       0.68158100       1.73362996      -1.06162347      -1.03979236      -0.02516480
O        2.06921996       9.79550000       6.30293997      -0.11559362      -1.17436030       1.71889549
O        6.76189999       0.10405982       1.19809004      -0.59715149      -1.80385931      -2.96298561
O        6.84120999       6.49296999       7.85397002       0.66845668      -0.16302652      -1.00174847
O        8.46648002       8.91705005       2.00528004      -1.28476091      -2.59876438       0.08488915
O        9.90161997       5.65130995       8.04529997      -1.34537278      -2.02051159       0.28405919
O        1.91669003       0.74678999       9.96465003       0.81982563       0.33971688       1.58124785
O        1.95512995       5.17072999       3.97046002      -0.24023568      -2.03160152      -1.73193703
O        9.98530997       2.59711996       1.06099003      -0.79094512       1.06491837       1.24923222
O       11.12242920       2.81025002       7.18219002      -0.12752074      -0.52292491      -0.82737036
O        0.13761800       8.74815005       8.37379000       1.01771520      -2.46586556      -2.12535780
O       10.69579997       1.48906994       4.77417998       0.12816518      -1.63063176      -0.40867087
O        8.70950000       8.80380003       7.46976996       0.85629671       0.95957170       0.17619494
O        1.74752998       5.69198003       9.58481004      -0.49534128       0.68588860       0.39622008
O        5.60469998       8.27248001       3.29393000       1.37793470       5.53350094       1.96159503
O        4.96583004       0.32925302       6.05259996      -0.05814147      -0.59892547      -0.19030339
O        3.24740003       6.04492004       0.92765399       0.02208957      -1.77936714       0.86525588
O        1.27719002       6.97092001       5.71366002       0.98164468      -1.20070590      -0.92984985
O        1.66861005       8.83910995      10.07629996       0.23009188       2.05081466       1.74478335
O        3.99520995      10.56669998       9.11594995       3.46519149       1.39783739      -1.36433216
O        5.90902001       8.87641005       6.56728996      -1.49608612      -1.31543068      -1.80292538
O        4.03695000       4.44395995       9.40604997       0.94946593      -1.99023829       0.64804600
O        7.52413004       2.65449004       0.47419897      -1.63966870      -0.85684285      -1.02474071
O        4.63077998       3.15616002       5.54987005       0.26857862      -2.33189264      -0.24237535
O        8.47674999       0.70442800       7.76120000       0.77182617       1.36863838       1.33709438
O        6.27301996       0.51201795       9.52754002       3.06534767       1.69231941      -1.13773435
O        4.70361997       3.51026001       0.75436495      -2.16856076       1.46707886       0.60635079
O        6.25193996       2.97858000       8.24185995       0.71304422      -2.10418789       1.70822930
O        0.28770997      11.05642591       8.48049001      -2.43250707       1.99750152      -0.97247288
O       10.68240000       6.52731001       2.81319996      -1.00441598       0.54974057      -0.89551593
O        8.19678000       6.05133000       1.35238998       0.83048071      -0.31513441       2.36102816
O        4.90111999       5.39052002       4.18354996      -2.62005507      -0.85735350      -0.25940168
O        8.45898996       0.47065895       3.06614996       2.49381983       2.20402439       1.04906319
O       10.67650001      10.21989996       6.06933003      -0.63779982       0.37401656       0.12202938
O        7.30043999       5.43768998      10.32320001      -2.22663168      -2.95818999      -1.11265599
O        4.79391002       6.89307996      10.17490000      -0.55794104      -0.18610621       0.23041096
O        0.58815405       9.78636996       3.45305005       1.53381487       0.32605018      -0.89242267
O        3.27829005      10.51800001       4.12515996      -0.35865361       0.89773615       0.29728015
O        7.99698005       9.00965005       4.49249001      -1.34809737       0.44314820      -1.22056501
O        4.80328997       2.77580003       2.97039000      -1.62224848       0.28828060       2.37089546
O        2.44030997       4.53247999       6.38407000      -2.06664200      -3.57646824       0.51192907
O        6.94314995       3.94698997       6.27993999       1.68805844       1.53444166       3.14789172
O       10.34839996       5.49999003      11.02599995      -0.24012510      -1.35675054      -0.70399495
O        7.34464998       6.10075999       4.58270997       1.14124249       0.84758608       0.19062603
O        5.45689000       0.26624301       3.24889004       0.05063143       0.66799096       1.48914107
O        2.45812003       2.39444997       3.34718000      -1.14226111      -0.03085384       2.66290115
O        3.61504996       7.48445002       4.18044003      -0.97980953       3.80580306       0.23228402
O        8.78236996       3.44745000       9.38169002       0.79256917      -0.37240995       0.58215790
O        2.09579995       1.51393998       5.66902998       1.02078215      -1.98840681      -0.84596481
O        6.12700004       8.90548996       9.21285999       0.51954827       1.49814510       1.39078274
O        3.25922998       7.94196004       8.50051998       0.06017674       0.77891067      -0.71810479
O        4.45829996       1.29684997       0.09723048      -0.04376225      -0.61186892       0.00174047
O        5.86748999       6.49585999       2.08374003      -1.63022268      -2.01701513      -3.55214250
O        4.51684005       5.80390004       6.97188000       0.67014972       1.52554306       0.15754628
O        7.43486995       3.16942996       3.25592996       2.77106423      -1.59996788      -0.85342016
O       11.13641245       8.67442996       0.89624096       3.03917119       2.95054378       1.50055961
O        9.10720999       8.18399997      10.30590003       1.32786690       1.29458446       0.09536592
O        1.87360003       2.36697004       0.93383297       2.23862075       3.76296032      -1.73782038
O        3.42807004       9.00431005       0.92449001       0.29978330      -1.80092323       1.27525100
O        0.57703395       2.90034998       9.82333001       1.06834695       1.50376698      -0.45446567
O       10.83779999       3.79791995       4.32929000      -3.47296870       2.37608219      -1.96911678
O        9.30665997       0.16934601      10.29840005       1.53595090       1.65271680       0.36218724
O        9.87662001       7.00446995       5.65398000      -1.10274033       1.29877367      -0.11262883
O        3.64379995       2.08191999       8.26201004       2.49331864      -0.36743055      -0.37807224
96
Lattice="11.01093156 0.0 0.0 0.0 11.01093156 0.0 0.0 0.0 11.01093156" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2724.7210064 stress="0.03942630663182375 0.0034311406736512533 0.0027989203510914197 0.0034311406736512533 0.06187614163942742 0.0014908758990674197 0.0027989203510914197 0.0014908758990674197 0.039484212494882515" free_energy=-2724.7210064 pbc="T T T" config_type=quench 
Hf       7.95454999       4.93878995       8.06486004      -1.72970217       0.06188596       3.23761277
Hf       2.53225000       4.29233001       1.88485996       1.42921597       0.49448304       2.69983738
Hf       5.67994996       9.19660003       8.72753005      -0.23927643       0.09178124      -0.68765682
Hf       3.02250996       7.21000996      10.87310002       2.27560187       4.33794260       1.04377471
Hf       8.05511999       8.18424000       6.59183996      -4.43988187       0.34908861       1.18223201
Hf      10.72299999       1.37149003       0.79441504      -0.55638791       1.51806209       0.13406362
Hf       1.26105997       2.14452999       3.94684001       0.46297853       2.31472470       1.23495950
Hf       4.84437000       5.84421995       7.46287996      -1.38683881       1.81209031       0.59512076
Hf       9.73390001       2.30480996       7.90795999       0.01199013      -3.36535590       1.15193452
Hf       4.09256000      10.62890002       0.65050899       3.03107909       0.94386258      -3.22090999
Hf       7.50336000      10.77829998       2.37556995      -0.45310595      -3.69513773      -3.20069855
Hf      10.42710004       7.41793995       1.61919999       2.08668687       4.30257451      -2.67366247
Hf       9.33434997       2.79498998       4.64634005      -5.75994266      -0.57165911       1.02246773
Hf       4.86715999       1.80719997       3.01116000      -0.93783270      -0.03497699       1.12457839
Hf       1.78388003      10.00630000       3.18695999       2.09425146      -5.11083357      -5.55334117
Hf       0.57249103       4.57965003      10.31980005      -1.30581751       0.52869565      -1.92809071
Hf       2.00485996       7.54455003       8.00343005       2.20273127       2.96582449       0.18591860
Hf       3.15728002       0.27405801       6.35541996       3.29350630       1.54584439       0.36408880
Hf       6.13819002       4.89471000       0.59777698       0.71158818       1.50956121      -1.60899747
Hf       4.46775000       2.17615999       9.05730998       3.85761786      -2.13918962      -1.82269997
Hf      10.66369996       5.60598997       7.13985997       4.48137224       0.28311430      -2.88512952
Hf       6.47211998       0.57991196       6.22197000      -1.91133591       3.57120256       1.60978751
Hf       2.24061997       3.35969001       7.30455004      -0.50379009       1.64029139      -0.84319636
Hf       1.60767000      10.82549999       9.06375996       0.55173367      -0.66749622       0.54146283
Hf       2.40035005       6.12599002       4.92835004       0.50038025      -1.29016436       0.18054115
Hf       4.55841996       7.76558005       2.74546997       2.74262578      -2.15075905      -5.59895351
Hf       9.22311006       9.81479997       9.69510002       4.26239590      -1.34578112       0.62678929
Hf       7.74422997       7.42435998       3.18565002       1.10054627      -0.98519952      -3.31436941
Hf       6.18949997       4.78520001       4.57751996       1.02212403       1.70743397       2.01818197
Hf      10.96160005       9.89388995       6.32206003       0.20893843       0.46820894       3.15050423
Hf       9.21780003       4.33397005       1.60284997       0.67029211       2.55974861       0.67986326
Hf       7.42606998       1.58436999      10.38270000       2.29618105       4.73102812      -0.04412474
O        8.57149997       0.69552300       0.90207596       1.49218808      -0.60557615      -0.27246468
O       10.48149998       9.40145995       8.19425004      -0.82332961      -1.96393328      -0.99335788
O        5.82727996       0.71577298       1.44026002       0.71001359       0.65079014       2.45872131
O        6.38893999       4.92355005       6.63002995       1.71806348      -0.29903510      -0.07232687
O        0.89021697       7.34216998       6.38849999      -1.79644608       0.38536776      -1.62711921
O       10.18689998       3.21723003       0.09361230      -1.61439062      -1.72613846       0.58404767
O        0.09932345       0.53506840      10.13470001       0.02135150      -0.69874918       1.24880829
O        1.55686997      10.64580004       4.87404997      -1.13805936       2.02883754       3.53812673
O       10.26360004       2.34294004       2.84245998      -0.36740692       1.99342117       0.69152645
O       10.12830002       5.08716996       8.75529004      -3.50377729      -1.47504505       4.81069535
O        0.13890499       0.47115501       7.58305999       0.49176965       1.06284415      -2.50004696
O        9.53873995       3.84026003       6.77088002      -0.93733001       3.29289697      -1.94664377
O        7.58031001       9.06165996       9.19954997       0.10649181      -0.38999232      -0.03978121
O        1.31532999       5.92287005       8.72300004      -0.15477274      -0.86473403       0.39641245
O        8.92895996       8.84759005       2.15383995      -0.81757131       0.19962896       0.64825918
O        5.74302002       6.27895003       3.32353000       0.61614993       0.10837660      -0.05873308
O        2.96133003       6.07821998       2.82032999       0.48688988       0.39284861       1.52250056
O        1.52168002       4.21956999       3.72814001      -0.32499441      -1.30853281      -1.80586323
O        2.78879997       1.48983002       7.97647000      -0.92726564      -0.58847870       0.63610533
O        4.63539001       3.91948996       2.04374000       0.63395641      -0.75970136      -0.97101061
O        6.23961997       7.43697003       7.53991002      -1.52240010       0.20026070       0.55137407
O        3.94956995       5.10001003       5.63306001       1.13992854      -1.12053983      -1.79002352
O        7.52842000       0.93875404       3.72954005       0.44262899       1.25865189       2.83052370
O        0.68317897       0.37236295       2.24645995       0.87733918       0.15267749       0.74973845
O        8.04064997       2.99516002       8.87192003       0.56454119       2.17945995       0.14637696
O        5.04842998       9.28813996      10.58070000       1.97906770       0.10711011      -2.42631187
O        4.81055003       6.77126001       0.66316595      -0.41286108      -2.37793714       0.72141216
O        5.58450004       3.18451005      10.35920003       0.25543902       1.27681848       0.94578897
O        2.55696998       2.31307003       5.66287002      -0.76318869      -2.08941871      -1.88566464
O        1.72368998       5.95899999       0.52446895       0.00965705      -2.82082720       0.15652996
O        9.69518998       6.53022004       3.03167998      -1.84962041      -1.99072677       1.94312756
O        1.13735997       4.64960005       6.16994004       1.51610800       1.22888175      -0.36471851
O       10.86369999       2.33021999       5.50152001       3.27181227      -1.59858602      -0.47073921
O        2.26632003       9.80380996       7.32288004      -1.63294026      -0.15279842      -1.03125093
O        6.94366995       5.94314998       9.58102997       0.12561383      -3.80211854      -0.63613774
O        3.39730005       7.00686003       6.59823005      -0.88429023       1.25086452       0.54145415
O        2.08025995       8.86190999       9.57891003      -0.68106735       0.45637285       0.36097619
O        8.33462995       1.77509000       6.60866004      -0.25277259      -1.78418751      -3.30910797
O        6.41127995       8.92128996       2.72365005      -0.90834594       0.60587264       0.04686818
O        7.80162004       3.50118004       0.78602196      -3.40369384      -0.78336049      -0.39612198
O        0.74543797       3.08886998       8.55023996      -0.43630770       0.45694618       0.21823447
O        8.28053005       4.42978002       4.03578995      -0.28795313      -0.42459613      -0.23568881
O       10.28490002       5.58427003       0.39338898      -0.89876200       1.02208797       2.29464939
O        7.23833998       7.43331000       5.02406003       0.98159784      -0.06327044       0.76084757
O        6.65368000       9.84481995       6.91678995       2.72019972      -1.30112092      -0.66165104
O        4.77852000       0.47438804       5.08126997      -0.07542845       0.54213793      -1.80759372
O        3.39257999       8.42636995       3.85587001      -3.89849571       2.29620833       4.08686482
O        1.39407004       3.20304002       0.48996003       2.60810167       0.30497514       1.60951753
O        5.53268998       2.04255996       7.31530001       0.15347358       0.79022705       1.51902836
O        3.29147002       8.97086998       0.92789902      -3.11297847      -3.66170920       3.37886432
O        3.73515001       7.07929005       9.12452005       1.74964804      -1.37344700      -2.50230980
O        5.96746002       0.69089004       9.91325003      -3.32656894      -1.61957172      -1.80226060
O        7.75201998       5.98287995       1.51902000      -1.31452600      -1.51166068      -0.01072339
O        4.77118001      10.90600002       7.61351997      -1.85485985      -2.08251990       0.52595558
O        5.97993001       3.00605996       4.49863996      -2.07471787      -3.81109294      -2.37314858
O        0.76109904       8.20404999       3.00007001       0.47317874       2.06909527      -0.99149901
O       10.55809995       8.55568002      10.72099997      -2.36949699       0.71733855       1.42876946
O        2.87727996       2.23212999       2.80986003       0.77675105       0.66457712       0.01918527
O        3.64923005      10.95580005       2.47509996      -1.03671987       0.41525933       3.21052455
O        3.05252995       0.64194601      10.38790002      -0.75268653       0.57627872      -1.34716894
O        8.97249002       6.49096001       6.97484002      -1.57303858       0.36076323       0.07890679
O        8.73511999       0.68496605       9.10684001      -0.06716905      -0.30695291       0.92539822
O        9.12242004       9.48239999       5.68352003       2.86819692       1.22750089      -0.54155179
O        3.89201999       4.16868000       8.32347995      -1.06384929      -1.29991517      -0.11698879
96
Lattice="11.113143 0.0 0.0 0.0 11.113143 0.0 0.0 0.0 11.113143" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2725.87194054 stress="0.0710663217099916 -0.010189111885710023 -0.005156421615910775 -0.010189111885710023 0.05288626819912713 0.014550465758487743 -0.005156421615910775 0.014550465758487743 0.04938094620335631" free_energy=-2725.87194054 pbc="T T T" config_type=quench 
Hf       6.33765998       4.02583996       8.53362004       2.23911639      -2.22463370       0.61647441
Hf       2.94587995       6.53681006       1.59591001      -1.86398327      -2.68905294      -1.53117502
Hf       6.31451997      10.05820001       8.13860003       0.43765892       1.04066750      -1.39384641
Hf       5.59913995       6.88900001      10.32239998       2.30176760      -2.07323541      -0.96217098
Hf       8.54026003       7.61785004       6.60930998      -0.29231582       1.36572285       0.64801613
Hf       3.41029997       1.24530002       1.41519997       1.87803700      -0.95606164       1.13162748
Hf       0.72384201       1.76031996       3.31256999       2.02845065      -2.72493613      -0.58153078
Hf       3.79749999       5.91668001       7.33561000      -1.64126858      -4.37639372      -3.55053906
Hf       9.51582995       1.36618001       8.03558998       0.23077642       0.77076310       2.73404175
Hf       3.33648003       9.09080002      10.56419997      -1.44992904       1.61867815      -0.35316655
Hf       7.90419995       9.83425995       2.61585005       1.56204981       0.83290369       0.84324253
Hf      10.58739999       7.67433004       1.40287005       2.59361707      -0.08483420       7.95884203
Hf      10.11019996       4.08502000       4.99514996       0.09068875      -0.53372743       0.60975818
Hf       3.70282001       3.60562002       3.96883998      -0.82009424      -0.81269197       2.87616293
Hf       2.11774998       9.66030003       2.82084998      -1.15759493       0.16724012       1.26986438
Hf       1.45507004       3.96582999      10.11560006       2.79991477       1.42351036      -1.41403580
Hf       0.61080201       6.63285995       7.88699003       0.41533977      -1.59025423      -0.63010822
Hf       3.77065997       0.31160497       5.76761998      -0.23079791       0.51031838      -0.45906071
Hf       6.24595999       3.97701003       1.74099999       1.63077439      -6.28786652       0.03919828
Hf       4.05807997       1.23955997       9.33288006      -1.18854864       2.87395085      -1.86321325
Hf       9.28731995       6.37026005      10.03679998      -3.10793089      -3.41742502      -0.12344048
Hf       7.28071996       1.41355000       5.37909005      -1.68305832      -1.76205095       0.34642835
Hf       1.59330998       2.94005999       6.64200996       0.34229641       1.14143277       2.56465607
Hf       1.11153001       9.91978003       8.24773999       0.11505269       1.86966144      -1.56333943
Hf       1.89858002       6.76287006       4.34982997      -0.31331199       2.58562151      -5.68335262
Hf       5.01030996       8.28071002       4.65662996       3.02666095       2.51227626      -3.79054639
Hf      10.30270004       0.01206487       0.32418405      -1.39555834       1.41101928       1.29217852
Hf       7.23549002       6.84601003       2.03213999      -0.75449025      -0.55924287       4.02153091
Hf       6.98573002       4.94225996       4.99830998      -2.78613995       2.18455403       0.11376945
Hf      10.69078100       9.73210005       5.37839003       0.66795677       1.19496609      -0.49712520
Hf       9.82539000       3.56326005       1.21241001      -0.55940204      -0.86156827       1.59622133
Hf       7.08706000       1.28072005      11.04669996      -1.40458775       0.37951375       0.20859584
O       10.05859997       1.43808004       1.77765002       1.44417567      -1.23431560      -1.96292136
O        7.85687997       8.93460002       8.36728996      -1.00422064      -0.09818366      -1.67846235
O        5.51757004       1.85192004       1.34790000      -1.61014000      -0.27374186      -0.08216789
O        6.95017997       6.80305996       6.33590999      -2.32044408      -1.09407231      -0.03979940
O        0.16961001       4.63983000       6.77639997      -0.40119789      -1.09256852      -2.73852818
O        9.42375001       5.58710997       0.96784896       1.16645048      -0.00153120      -0.85012169
O        0.09871627      10.96140003       9.49351998      -1.60039032      -0.49337266       3.56357856
O        3.63926006      10.17550001       4.10810000       0.23980067       0.35627264       0.37146618
O       10.79720001       3.36579995       2.93708001      -2.22341296       3.61048929       2.20878120
O        7.21740005       5.18640004       9.80022995       1.68913683       2.21926229       0.64067180
O       10.31600003      10.88931196       7.10064003       0.18033523      -1.02764096      -1.89929724
O        8.19919000       3.23293999       8.02659000       0.04982473      -1.27366811      -0.49700789
O        5.33982998       1.82123999       5.24982997       1.17451899      -1.93651968      -0.80851273
O        1.90430996       6.52741000       6.07748997      -1.94804563      -0.78613564       7.30908112
O        8.71532003       7.94969005       2.48400005       1.66428439      -0.67948706      -0.47205915
O        6.11744005       6.71334000       3.93337005       0.55928616      -1.32462016      -0.31840554
O        0.62141895       6.24871005       2.85735999      -0.45929918       0.47740286      -1.27773621
O        7.74289002       2.84261996       1.06360002       2.90985444       0.26346586      -1.95610687
O        0.31442704       2.01069996       8.08718997      -0.99555368       1.74537842      -1.29376453
O        5.28866996       5.35668995       1.10530998      -1.63383797       5.31199962      -1.73328872
O        5.02030001       5.75287995       8.81402997      -0.44644373       1.11672015       0.62059849
O        3.21817996       4.12682998       6.08693002      -0.98101580       1.02907699      -1.41080324
O        8.15438003       0.16253005       3.95698004      -1.58315654       0.76084859       1.35392516
O        1.58433001       0.20795502       1.79807998       0.08026734       0.94456466       0.58195552
O        5.55292005       4.25087999       6.77973003       1.19364957       2.08349102      -2.43321021
O        5.16092005       8.75305004       9.53366999      -0.26264342      -0.61030411      -0.29961313
O        1.76223998       8.26416999       1.01088005      -0.42694721      -0.33175615       0.63379960
O        5.46639001       2.74845996       9.79279004       0.73675759       0.07257314      -0.35996294
O        2.59755004       2.05841002       4.66529999       0.26574540      -2.10770628       2.99530159
O        9.82852001       7.93908000      10.95569999      -0.67537726       1.52081980      -4.94375757
O        8.76500001       5.51223995       5.48308995       2.82345064       0.16154599      -0.63215687
O        0.23435696       2.44400997       5.17011995      -1.98128892       1.07357217       0.67564354
O        0.76933900      11.08389999       4.34753000      -1.06145494       0.02330294      -1.69108953
O        2.12080998      10.54270004       6.51331998       0.84947250       0.49992963       1.25101693
O       11.06275845       5.38250001       9.68521003      -0.42577017       0.58051502       0.14404266
O        0.74177296       8.52968998       3.81557996       1.41307405       0.60613318       0.82707394
O        1.51188998       8.14422995       9.07862001      -0.11604058      -0.25143946      -0.78325402
O        8.10907997       3.11925998       4.86363003       1.52386040       0.37513958       0.71217322
O        6.26174999       8.81086006       2.58563997       0.58648861      -0.06306758      -0.11681058
O        7.64683001       4.83619001       2.82316996       1.04731231       2.53705272      -0.04591731
O        0.43662205       3.20953004       0.42736503      -1.34215123      -0.00702299      -1.02102370
O        9.51559002       6.74850999       8.09481003       1.93245033      -0.32813461       0.63928525
O        0.12858195       8.35518997       6.61884005       0.14389665      -0.61346554       1.89188435
O        4.08486997       7.18470996       5.71031005      -1.63658533      -2.25329032       2.87618697
O        7.57350005       0.65085700       7.34634996      -0.11641896      -0.53633453      -1.99218000
O        5.63331998       3.85558005       3.52811996      -2.34968367      -0.27145400       2.52779311
O        3.40214004       7.95855000       3.06528000      -0.66293944      -1.73174253       0.49224924
O        5.74757998       0.31534899       9.65687996       2.89155814      -2.15063894       1.76777582
O        2.81124000       2.83254000       8.36485996      -0.70008487      -0.85596005       0.67462641
O        3.89825997       7.26338001       0.06332447       0.83964638       0.47765397       0.17290439
O        2.58730005       5.05900997       0.15745801      -1.31887121       0.07711153       0.83398252
O        2.72291996      10.58439999       9.35751001       0.65975324      -0.60859581      -0.38253460
O        7.36706997       7.07894996       0.15870702      -1.09195910       1.51282565      -1.21751369
O        4.65726996       0.72270203       7.55591005      -0.98123573      -1.94263489      -2.39835244
O        2.76592004       5.21874996       3.40809001       1.87998098       0.77037698      -0.55538600
O       10.30099996       9.71282997       1.77705002       0.19820870       0.11219791      -1.67700004
O        7.94102002      10.89890005       0.95328096       0.06690416      -0.12786805      -0.69389316
O        2.56086000       2.72873002       2.46429001       0.39045519      -0.44580952      -0.13927560
O        3.78752005      10.34710005       0.80542404      -0.05861082      -0.23384295       0.65943065
O        2.94251000       1.82048996      10.90980004      -1.19865000       1.39192894      -1.68905979
O        5.74091998       9.54350001       6.01661006      -0.62767369       1.16457002       1.56651057
O        8.88842002       1.17349000      10.04339997       0.62247490      -0.45610695       0.14802462
O        8.93504999       8.83334006       5.06629997       0.67261481       0.38073070       0.24140903
O        2.18869995       5.46535004       8.47641002       0.63470914       1.05725527      -0.76415595
96
Lattice="11.24016035 0.0 0.0 0.0 11.24016035 0.0 0.0 0.0 11.24016035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2725.82788745 stress="0.047593418216229665 -0.0064401338878905205 -0.004898854244971392 -0.0064401338878905205 0.04704709703126384 0.0004612124658460127 -0.004898854244971392 0.0004612124658460127 0.05782303813904211" free_energy=-2725.82788745 pbc="T T T" config_type=quench 
Hf       5.79553998       3.63623998       8.69380004       3.02105507       1.84212932       2.33818196
Hf       2.81040000       6.20696997       0.17873204       1.20439389      -0.79639548       3.60916483
Hf       6.36977999      10.04359998       7.61565004      -0.10277204      -0.80555862       0.25801950
Hf       5.72889999       6.65827005       9.51537000       1.77628635      -1.61668569       1.63985714
Hf       8.50684998       7.09623998       6.99140997       1.81401184      -4.82559648      -2.88112398
Hf       3.35939000       0.92302095       1.24720999       2.58443220       0.26546093       3.54826553
Hf       0.29407306       1.38524995       3.86320995       3.17614593       0.14666767       1.81965851
Hf       3.53345995       6.10484997       6.81456999      -2.14488685      -0.26320908      -1.11626356
Hf       9.07615994       0.68699298       8.17033003       0.81561932       2.99416703      -1.23959675
Hf       4.68876005       9.48415000      10.80680001      -2.71225988      -1.30852856       2.90544975
Hf       9.48096004      10.21019995       2.73784004      -1.16556856      -0.47395549      -2.92224463
Hf      11.12090000       7.53610005       1.65101005       0.00956035      -1.41549592      -0.13097651
Hf       9.57337001       3.73443998       5.36809995      -3.32613735      -5.93827105      -0.41524884
Hf       3.22285004       4.52444004       3.36966002       0.46688228      -3.12189595      -0.58895379
Hf       2.04794002       9.80558003       2.92295997       2.71864351      -0.00441041      -0.16058771
Hf       0.86034300       3.26346995       9.91315005      -0.44785735      -2.65630450       2.00828867
Hf       0.45162605       6.28246001       8.73961999       3.02455077       1.07406233      -1.07654563
Hf       3.55707002      10.72979997       6.19705997       0.48481951       1.74265962      -1.96543702
Hf       5.78484002       4.06180999       1.65763995      -3.81938872       2.30459516       0.53000720
Hf       3.40755004       0.96313697       9.07171997      -3.19789975      -1.61323148      -0.50096929
Hf       8.66927996       5.28800998       9.78406996      -0.02703227      -1.96457227      -0.94598235
Hf       6.83924001       1.75497996       5.73777005       0.51351084       0.52460724      -3.54535706
Hf       1.84438004       2.96767996       6.60263002       0.70903627      -2.71842451      -1.64278545
Hf       1.15090003       9.55552996       8.99408002       1.66200286      -0.28878874       1.48749884
Hf       0.55406505       6.58736004       5.00283003       1.07333618       0.58648799      -0.06176066
Hf       5.75605003      10.18970004       3.80885996      -1.78296247      -0.00102111      -0.74497149
Hf      10.44989997       0.65742596       0.23954400       1.86106847       0.39225291      -3.56626379
Hf       7.35415996       7.52935000       1.49521997       2.10682827      -2.56182509      -0.10371713
Hf       6.45960000       6.09284997       4.29324995       0.22195781      -0.51311017      -2.00959311
Hf       0.28420195       9.82530000       5.70037999      -0.85389227      -0.18997631       1.00698743
Hf      11.08479998       4.46729000       1.91989998      -0.23525754      -3.30907600      -0.34718832
Hf       6.84453997       0.65619303       0.28298104      -1.59489770       1.34208586       0.97202108
O       10.82370004       0.66220798       2.15030000      -2.50445587       0.40587700      -0.22970549
O        7.30872004       5.74811999       8.09655996       0.23891682       0.80362031       1.80256481
O        4.03767995       2.82877002       2.39722002      -0.52106661       0.14700160      -1.62741980
O        5.81963000       9.37450999       5.88403005      -0.53898378       0.71502926       1.22349366
O       10.70909998       5.06988995       5.76813995       3.30878308       3.58738124       1.82658527
O       10.14400002       5.69470000       0.79358398       0.15750649       1.86643328      -1.21635246
O        0.14580500      10.34410005      10.35570001      -1.45420679       2.60706270       1.26295106
O        1.98226005       0.53358300       2.59665003      -0.71604638       1.23964764       0.11541340
O       10.48449999       3.27035995       3.42780998       0.56336308      -0.88582986       1.42086453
O        7.73603002       3.55340000       9.67623996      -0.88085167       1.54929493      -1.01243881
O       10.30999999      10.51959998       7.52547001       0.85419477      -0.29584658      -0.43329958
O        9.24068003       2.32418000       6.94773004      -1.54851294      -0.11898823       0.09560516
O        5.16473004       0.42895700       5.18406997       1.65885022       1.40646104       0.16260227
O        2.05265999       7.31249999       7.47724994      -0.30825582      -0.87986262       0.24311111
O        9.19288002       8.28859001       1.73190998       0.37966676       0.66163512       0.89948552
O        6.75485001       7.97101996       3.24571005      -1.45436620      -2.76272601       3.79102784
O       11.14969999       6.16991004       3.23308005      -0.81647300       0.95235249      -1.41582664
O        6.60191998       2.60303995       0.86878504       2.06239224      -4.91728225      -1.77161162
O        1.73560002       2.09349999       8.50215002      -1.25528142       0.37195889       2.53308195
O        5.35328002       4.75200001      10.57250000       1.05104663       1.28431297      -0.04426858
O        4.71271003       5.38735996       8.32017003      -0.36836745       1.20765652      -1.45593756
O        2.41008000       5.77353995       5.05584998       0.87217459      -0.11323536      -0.24834834
O       10.43140001      10.85340138       4.30916995      -0.60786712       0.23232547       1.63976264
O        2.26313997       1.50033998      11.06949998       0.69048335       0.18274268      -2.64992897
O        6.22790005       3.03847004       6.87095997      -1.21372904       1.21196359       1.64239007
O        5.69767999       8.81028002       9.37047005       2.55749316      -1.66857530      -2.07344117
O        3.35278000      10.01809999       1.35726004      -1.02167152      -0.29594343       0.29262023
O        4.76114005       2.15311004       9.24446999       1.54883985       1.32612397       0.58232087
O        2.31025996       3.08907999       4.70140996       0.58854069       1.07132488      -1.95436870
O        1.85238000       7.43487004       1.43094997      -0.34421910      -0.18376095      -1.06147237
O        8.05851000       5.61628999       5.29964996       0.79057296       0.91982995       1.01266972
O        0.23223970       2.15544001       5.91740995      -1.77101196       0.08474606      -2.22343816
O        1.53086005      11.15619995       4.84890997       0.04549297      -0.47856337      -0.23110017
O        1.72712999      10.13699998       7.01587002       0.38041660      -1.04565292       1.82166471
O       10.87620002       4.68092004       9.31289998      -2.55195374      -1.54191641       0.21623096
O       10.52240002       7.82001998       5.96062005      -0.44158487       1.10513707       0.67128517
O        4.23236998       7.38139003      10.60410002      -1.51653494      -0.52820347       0.57260730
O        7.93040004       2.93487005       4.48623001      -0.83279679      -1.42452817       1.00365693
O        7.66497995      10.11820003       3.40166997       1.96989365       1.93849708       0.40118469
O        7.04850999       5.50571997       2.09210002      -0.09686325       0.80508658       0.60940379
O        0.20383963       2.85589005       0.51027495      -1.13308349       0.66650134       0.93714273
O        9.67824003       6.56456005       8.43153000       2.01134755       0.62193693       0.78395391
O        0.87993404       7.77701996       9.97389997      -0.59887013      -1.00509831      -1.02252028
O        5.15081000       6.54427999       5.56145004      -1.85592846       0.17779021       2.22589616
O        7.54629004       0.23196195       6.69215003       0.68404251      -1.14262030       1.30574117
O        5.28906004       4.46493002       3.85054005      -0.48207580       1.11240569      -1.01625339
O        1.34008002       8.35508005       4.21736998      -1.85604313       0.84053750       1.69162644
O        7.33124004       0.32673966       9.23517000       0.37404992      -0.47838142       1.77101351
O        3.19603000       1.45241002       6.91856002       1.47165227      -2.55778399      -0.53917799
O        6.15433005       8.84319998       1.14035001      -3.09215041       3.16131582      -4.03253009
O        1.82937004       4.97842000      10.23770002       0.49927984       1.28180546      -0.19238411
O        2.97702998      10.08360000       9.76178005      -3.84458940      -0.70912767       0.92006018
O        7.67468999       6.60648000      10.77779995      -1.93938688       0.33136574      -0.81739015
O        4.39146995      10.51832535       8.26797005       2.07103034       2.29859268      -5.17827839
O        4.02442004       5.39173002       1.58905002       0.36335647       0.65917651      -0.17673785
O        0.14733962       9.44373005       2.05758003      -0.15112280      -0.03536040       0.59442107
O        8.70388999      10.86619999       0.64913803      -0.03882880       2.49197299       0.74633957
O        1.68615995       4.73724999       1.85813002       1.44297565       0.22038271       1.00404076
O        5.41326999       0.29422795       2.26757005       1.62210343      -0.71157939       0.16183737
O        4.88072997       0.15907401      11.11920004       1.80138658       1.74486577      -1.77105838
O        3.66951996       9.71336003       4.31152004       0.14415791       0.39255306      -0.22206966
O       10.16249997       1.89923000       9.86470002      -0.26127364      -2.74023761      -0.32185902
O        7.74045999       8.50680997       7.67936995      -1.96509234       3.97520277       1.24620788
O        2.25135005       4.58926002       7.58758999      -0.05379378       2.03235338      -0.44948005
96
Lattice="10.84794244 0.0 0.0 0.0 10.84794244 0.0 0.0 0.0 10.84794244" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2721.34653799 stress="0.04289807685227709 0.015561668393058104 0.025468223353318827 0.015561668393058104 0.062294171681374716 -0.017772923465692356 0.025468223353318827 -0.017772923465692356 0.034880827690579666" free_energy=-2721.34653799 pbc="T T T" config_type=quench 
Hf       6.38859001       2.84277003       8.19057004       2.13511952       4.29212929      -0.57465749
Hf       2.68464999       6.71185999       1.85329004      -0.68323013      -0.79387914      -0.70870601
Hf       5.68762005       9.14000995       7.37354998       1.07385304       2.71239477      -1.27492842
Hf       6.24414000       6.20914996       9.67953996       3.14581679      -2.61179180       1.83152953
Hf       8.88848001       8.04075995       7.34024995      -0.07629309      -1.02371559       0.56353376
Hf       4.52550004       0.88234897       2.42713003      -0.86805916      -4.10781929      -3.83131537
Hf       1.93032996       4.10397004       4.26142999      -0.86057735      -3.52262285      -2.44933404
Hf       3.64166003       6.86810996       6.63097003      -0.50184807      -1.56496697       0.21833299
Hf       8.57046997       0.68514802       7.39811005      -1.66786776      -3.73061662       0.51176790
Hf       3.93407998       8.86111998      10.57429995       1.98056216       0.71718064       1.78228672
Hf       8.42958004      10.07240004       2.75574003      -2.15163474      -1.93587499       0.49933409
Hf       9.86165999       7.33609996      10.67950004       0.10828464       2.44467481       1.60857657
Hf       9.75070995       3.90643997       6.51647000      -7.10503592       1.51935569       1.56579206
Hf       4.95326999       4.95577999       3.62244995      -2.27086181      -2.25755100      -2.02696972
Hf       1.23465998      10.27700004       1.86678000       0.34155998      -1.28812941       0.89618169
Hf       1.25292000       2.69870003       0.55707103       1.29028068      -2.55733681      -0.38314416
Hf       1.82255999       6.15074995       9.39922001      -0.77751084       1.73028285       0.82387719
Hf       3.15957996       1.01541004       5.36276995       0.15512514      -2.53419986      -0.30239850
Hf       6.50132996       3.53750004       0.89505798      -0.15527439      -1.08253837       1.43593503
Hf       3.27860998       0.73595598       8.48600995       2.34344876      -2.24837528      -0.43158517
Hf       9.30943995       3.63298005       9.76124004      -1.50034137      -1.15857879      -0.19404654
Hf       6.88783000       1.97857998       4.54963997      -0.83499789       0.60967588      -1.36131058
Hf       1.84605001       3.35743005       8.16742997       0.74855854       3.26644938      -1.04865029
Hf       1.12651001       8.81812004       6.83530003      -1.27890303       1.08550698       1.67589402
Hf       0.09953421       7.36886996       4.10465997       0.06378344      -0.08288076      -1.09905743
Hf       5.28661002       8.69735000       3.62688003       1.32973857       2.55194512      -0.77171612
Hf       9.50430002       0.08854264      10.56150002       2.88958161       1.00265093       0.42725825
Hf       7.91691995       6.57328002       2.32964001      -0.38202720       3.64905616       0.49307311
Hf       7.02463004       5.58632999       5.90758996       2.56121369       2.53325010      -1.85956315
Hf      10.38050004       1.29094995       4.72604997       2.82915581      -1.51517381      -2.59142948
Hf       9.89982001       4.11386000       2.41978001      -1.85310738       2.33557672      -0.41306261
Hf       6.23984996       0.48795998      10.39480002       1.85061128      -1.95603818       2.11666634
O        0.11768097       1.04209002       1.09395002       0.11790689       0.45917287      -0.28023885
O        7.69333995       4.91282995       9.27131995      -0.24372802      -0.30537428      -0.27658948
O        5.82757000       3.10631005       2.97962995      -0.55537709       2.00118182       1.45445555
O        4.06387995      10.48119998       7.01494998       1.06062893       0.87376798      -0.14815365
O        9.03899000       5.90183003       6.80343995       0.20322312      -2.69397317      -1.31525415
O        9.30461999       5.85266997       1.12192003       0.23650415      -0.12295140      -0.74992547
O        9.79330005       9.89557001       7.51183001       1.13722741       0.57610558       1.49233970
O        1.54184995       1.67075996       4.51390001       0.12160416       1.46838344      -0.75378082
O       10.31269997       3.18654003       4.09418997      -0.18104317      -0.39533893       1.39578950
O        7.61892003       2.37110996      10.33000005      -1.44309264       1.50479601      -0.05414519
O       10.12069996       1.55770997       6.62651001       0.70212707       1.48426696      -1.58356189
O        8.45826005       2.68785002       7.99302998      -0.28704280       1.42996180      -0.78484836
O        4.76820995       1.27987995       4.16492995       0.72018770       0.22772070       5.48512314
O        2.59930998       7.90424999       7.96444001      -1.57014207      -0.69515179       0.69874699
O        8.55973995       8.42519997       1.55993000       1.15716205      -1.54018544      -1.84048196
O        7.52010005       8.41198001       3.72064997      -1.46714243      -1.16480236      -0.61259575
O        9.39464001       6.09571997       3.66303004       0.93243449      -0.85383228      -0.20053121
O        5.79216004       1.68421000       1.15090996      -1.06273547      -1.48759440      -2.07881217
O        2.25938005       2.00508996       9.56625999      -1.30057536      -0.07885041      -0.43791111
O        7.96187003       3.43096001       2.13044000       6.19484928       1.37726299       1.05348441
O        5.51568005       4.08510005      10.26250003      -1.65050310       2.63334850      -4.71102318
O        1.87344996       7.42131998       5.50376999       0.76915737       0.19845352       0.29563453
O        7.48686998       9.54662999       6.85177003       1.60696774       3.08200380       0.30234055
O        2.71065999       0.85836503       1.40980999       0.24907329       1.44344914       0.24807632
O        6.04848000       4.37646005       6.82855999      -1.24404309      -3.64567094       4.78442045
O        5.14548002       7.58240000       8.23225998      -2.30107447      -5.34478230       1.84992882
O        4.42022998       6.87223999       2.81108005       0.11980836       2.23738278       1.34580789
O        5.15725004       1.68637004       9.08790999      -1.76682913      -2.91690179       0.34574456
O        3.88683003       3.32124999       4.52705000      -4.45554717       4.09199825       0.35096709
O        2.66349997       8.67728001       1.28780004       0.17655373       0.77468122      -0.10544769
O        7.05092003       7.37538003       6.83268004      -0.02245927      -1.79657698      -0.07781715
O        0.63360803       3.91398005       6.18151005       7.37134134       0.48426797      -1.76222552
O       10.42200004      10.37709997       3.37817999       0.19050507       2.02184452       0.69229995
O        1.58341005      10.72680000       6.49526997       0.24034153      -1.56754280      -0.10987252
O        2.07445995       4.32898002      10.01290005       0.47895357      -0.16540208      -0.49602021
O       10.26850003       8.23078000       5.82226004       0.51355553      -0.51318760      -0.64968531
O        3.49918000       6.93921996      10.72150002      -0.44950729      -2.58426567      -1.74642126
O        7.89285997       3.56638995       5.43980998       1.21168605      -0.15092082      -1.29758900
O        8.56270002       0.90944995       4.00680003      -2.01313120       2.03345914       1.82889250
O        6.71595997       5.72250996       3.69487005       0.64199145      -0.36003426       1.93199462
O        1.16758997       3.61516002       2.21255003       0.95910938      -0.50241243       3.64085445
O        0.06555759       4.38282996       8.67219004      -1.27506520      -1.21101202      -1.42978571
O       10.74730000       7.41177000       8.61548004       0.47043353       0.37711600       0.46072844
O        5.05901997       8.70639003       5.49819002      -1.31165466      -1.42761975       0.06842405
O        6.61479000       1.51812995       6.49051998       0.79251771      -0.20695318       0.93402789
O        4.96233996       5.97531996       5.57498998      -0.38632032      -0.26400167      -2.71296043
O        0.57386700       8.45170995       2.61101003       0.70880714      -2.93627893       1.92571264
O        7.81948004       0.13345757       9.14500998       0.88571538       0.26162515       0.95448728
O        3.11374003       2.15301001       6.94565995      -1.10602371       0.66578892       1.88011287
O        6.61265003       5.79230996       0.93772695      -0.44898075       0.92108685      -1.06270689
O        0.73028197       6.38520002       0.12035098       2.06864123       0.33203821      -0.11046959
O        2.88788001      10.00140004       9.53753996      -1.14338283       1.52809924      -0.32463073
O       10.46280002       3.79218998       0.58339497      -1.38815989      -1.06043610      -2.67661855
O        5.66540997       9.53266001       9.52426999      -0.34018571       1.86767779      -0.90855481
O        3.46620996       4.77059997       1.97949999       0.46774291       0.90420772       2.14071083
O        0.09275761       9.45228001       0.44195754      -2.66405490       0.21995803      -2.84609091
O        8.13573998       0.27181104       1.00866002      -0.32529738      -0.77228149       0.27579878
O        1.19577000       5.85251995       3.28074996       1.74512062      -0.75448422       1.57936100
O        6.38265000      10.50380004       3.31683998      -0.67680759       1.01122199      -0.11092720
O        5.38148005       9.71233003       1.07951997      -2.03749193       1.30394477      -0.37837428
O        3.22814004      10.05130003       3.47267002       1.77182411       1.01796030       0.54389378
O       10.09129997       1.76647005       9.67066005       0.65451498      -0.21848184      -0.22646267
O        8.17406001       7.38570000       9.67443003      -1.28750641       0.26782612      -1.18165049
O        3.14871000       4.87866002       7.44476000      -2.15243580       2.17720145       0.95384144
96
Lattice="11.22553406 0.0 0.0 0.0 11.22553406 0.0 0.0 0.0 11.22553406" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2722.79975807 stress="0.0620227522109153 0.0077167376801607615 -0.01175150994314147 0.0077167376801607615 0.059435654985685336 -0.015745314082416053 -0.01175150994314147 -0.015745314082416053 0.050795719874731055" free_energy=-2722.79975807 pbc="T T T" config_type=quench 
Hf       6.34533000       4.75051995       8.34808001      -4.42724992      -3.30541788       1.70247354
Hf       2.47848005       6.52034001       1.94071995      -2.44192872      -1.38707373       0.94177496
Hf       6.05977004      10.03020002       8.07034996      -1.08837999      -0.22216800       0.29453150
Hf       6.43565997       7.88380000      10.67250004      -1.49238367      -1.92802012      -1.63201326
Hf       8.70024005       6.80686997       7.08538995       2.67530414      -0.17075098      -0.97880384
Hf       5.63375002       1.66289999       2.10887003      -0.62248155       0.94464982      -1.09225381
Hf       2.54326003       3.07083004       3.79554996       0.28845955      -2.19009443      -0.86855165
Hf       2.97954995       5.42758995       6.84115006      -0.39932761      -2.31703512       1.00011943
Hf       8.98013000       0.84556796       7.71738000       4.51084976       3.58834418      -2.52343541
Hf       3.30467004       8.02846997       9.94717002       0.05172540      -1.56925193      -1.38617318
Hf       8.09265005      10.49920002       3.14793004       0.51200940       0.62703228      -2.49524178
Hf       9.89405999       7.69284996      10.11270006      -0.98733653       0.93958378       2.52665614
Hf       9.00942999       3.69408999       5.37247998      -0.96289439      -0.99052020       1.19025236
Hf       5.16842997       4.75903003       3.53771999       1.43474358       1.95537256       1.88582016
Hf       0.30535496       9.73139999       2.17791997      -1.01186533      -0.50042714      -1.43156730
Hf       1.80681998       1.75194003       0.93402101       0.63272202      -0.29525779      -4.91826569
Hf       0.84236003       5.41711001       9.83070005       2.18766508      -4.56401799      -2.08735185
Hf       3.43895998      10.67060001       5.91022999      -2.49065175       0.56443383       5.67319420
Hf       6.51253995       4.27177001       0.15428700      -0.75968213      -0.77408471      -2.61261146
Hf       4.25976003       1.85025000       8.78148003      -1.53368306      -0.71886044       1.30524757
Hf       9.40015996       2.95985004      10.21780002       1.27130288      -2.59426185       0.15198136
Hf       6.04139003       1.98921998       5.35905997       0.92808774       0.45925861       2.19765893
Hf       1.06021005       2.31596003       7.34709004      -0.16860661      -1.82654842       1.61539121
Hf       0.40700699       8.72488998       7.54558005       3.48254176      -0.68505836      -2.50433325
Hf       0.16979799       6.59305004       4.65305998       0.01539428      -0.80318179       1.23262279
Hf       4.55532004       9.64464996       2.33196999      -2.00717516      -0.57669356      -0.06953565
Hf       0.39449995      10.60529995       9.97911003      -0.47418302       4.62780574       1.27299850
Hf       7.69127996       7.12088004       2.36422006       1.84264195      -0.09257794      -0.24376776
Hf       5.47555003       7.41089003       5.83672003      -4.44876143      -1.05167797      -0.41671020
Hf      11.01770003       1.31286000       4.46857001       0.44423426      -1.64788381       2.70481667
Hf      10.69670005       4.32902001       1.59600995      -0.86226248       0.07571894       0.91794580
Hf       6.89931000       0.17110195      10.94360006      -0.09870721       1.69613362      -0.03301367
O       10.92949506       0.98729695      11.08639996       1.83637842      -1.97101581      -0.16607594
O        7.69294998       3.77178001       9.77185995       1.14449862       0.90702903       0.78870224
O        6.72334998       1.86448005       0.44729903      -1.77874458       6.13810729       2.33120254
O        5.17942998       0.23706105       6.76693996       0.98755697       0.08352228      -2.07207515
O        9.98893001       5.55433004       5.83478003      -0.68530049      -1.21136085      -2.28734975
O        9.22786002       6.01179997       2.53764995      -0.56567072      -1.01744622      -0.09916894
O       10.42570005       9.47115001       8.80524998      -1.05800899       0.77280309       2.21458190
O        1.80529005       1.37457001       4.94275004      -0.45042114       1.02407548      -0.87568871
O        9.69253000       2.95391004       3.81825001       1.13714998       0.13641408      -0.14143991
O        8.18469999       1.35554004       9.38199996       1.04219836       0.09439003       1.32050036
O       10.45509995       2.49984999       6.37283997      -0.65164620       1.51103769      -1.71148534
O        7.86794999       5.04048998       7.38610001       3.40538504       0.44044919      -2.50701065
O        6.85455997       0.96189704       3.78968002      -1.48720909      -0.26864493      -0.63379640
O        2.56759003       6.26046003       8.69219999       0.99419894       2.02718536       0.57110106
O        8.10138004       7.79242000       0.32901400       4.20177378       0.65582748       0.96143335
O        6.29167004       9.53885996       2.92423995       1.49848510      -2.21133180       1.49120403
O        8.97157996       8.71154001       3.07048003      -1.22900574      -0.19116178      -0.43838819
O        5.39826997      11.09849997       1.27060001      -1.11833042       0.52628582      -0.85985351
O        2.55555996       1.56007006      10.08469998       0.01667722      -0.05445219       1.38018967
O        9.22550996       2.94270999       0.94162395       1.30267332       2.84278291      -0.52424504
O        6.50313003       5.86588004       9.92636001      -1.20776004       0.84603683      -0.59807726
O        1.50146996       6.32198999       6.10994997      -2.10493317       2.46843731      -2.22871097
O        8.00094002      10.61490003       7.72936999      -3.57341718      -4.59817039      -1.08536740
O        5.95073003       3.83804995       2.03434000      -0.11306902      -1.29350233      -0.27388394
O        5.34490996       6.10856003       7.33432998      -0.59617366       0.28750032       0.23782015
O        5.08661996       8.26502003       9.09650006       0.21587754       0.37783086      -0.87038316
O        3.62788999       7.88188997       2.51459001       0.43131505      -0.26078901      -0.18659028
O        5.16354002       3.26243004       9.92705004       0.66694861       2.22924347       1.01113483
O        4.45490000       2.48909997       4.16160003       1.07257465       0.89791089      -0.77146354
O        1.75507004      10.93729995       1.45677000      -1.65673915      -1.63649968       1.02304275
O        7.26621995       7.66968001       6.19324995       2.29600666       1.02018407       0.01526347
O        2.16600002       4.09518001       5.22079002      -0.10032043       1.12783559       2.27504290
O       10.05780001      11.06571501       3.28269999       2.68210536       0.03408250      -0.78504507
O        1.82656996       9.64601004       6.61937998       0.31837643      -0.08997928      -0.27910475
O        0.95351101       3.86873999       0.47386504       1.33371533      -1.02202345      -0.32951429
O       10.49939995       7.85516995       6.28702997      -1.32962907       0.09268450      -1.55563347
O        2.18241995       6.55867004      11.17768545       0.55472172       1.07663335       0.75831745
O        6.87108002       3.73286995       4.57255000      -0.77903392       0.18621651       1.25724438
O        7.89188003       1.83270999       6.09350996       1.10721860       0.75884262       1.62217998
O        6.08787002       6.55165004       3.68767999       1.00027748      -0.11402918       0.23791608
O        3.69155998       1.94669002       1.51795006      -0.19024638       0.16470456       1.46909149
O       10.95050006       3.66664996       9.17705999      -0.64461166       0.98737795       0.28258686
O       11.10189996       6.87844005       8.75392998       0.06169404       0.10319496       0.94252713
O        4.39828997       8.95590002       6.86055002       2.31519939       0.08963894      -2.43502716
O        5.04346003       2.98432002       7.33685999       1.82668826       1.37334975      -1.52661785
O        4.21828999       5.93760996       5.26893004      -0.42241255      -0.81615383      -1.28254327
O        1.00663001       7.98157002       2.92624999      -0.96908023       1.77653850       0.21004407
O        7.03237995       9.80146000      10.08049995       0.31067704      -5.67080523      -3.06089524
O        2.82157997       1.31416003       7.47205998      -0.95967086      -0.51481586      -1.20925770
O        6.47590003       6.19149001       0.94762995      -0.61531431      -0.30315097       1.86546628
O       10.57990005       5.43892998      11.06030408      -2.68990377       3.34595675       0.61778521
O        1.85110000       9.20695998       9.34024996       0.35838491       0.25655642       0.65050371
O        1.06699004       2.48391995       2.61302998      -1.90917679       0.00815801       0.87674244
O        5.35429002       0.15117999       9.22631000      -0.43131001       1.35494696       1.17549020
O        3.34509005       4.75498996       2.49559001       0.85072510       0.74416637       1.28420402
O       11.11069999       8.95909997       0.11419298      -0.39060814       1.32195498       1.18005601
O        7.92940003      11.08510005       1.28288995       1.80034751      -1.75237535       2.52530490
O        0.68695498       5.53078999       2.86795995       0.16736472       0.07894698       1.30304718
O       11.02589995       0.05736383       5.94603001      -1.79297014       0.72210765      -1.39005800
O        4.73003997       8.58957997       0.20290905      -1.45026088      -0.04069755       1.70938944
O        3.65419995      10.20599996       4.19459996       1.56368740      -0.59712887      -4.75196946
O       11.04874211       0.97387704       8.45874996      -0.22618427      -1.26648254       0.40878063
O        8.45756006       7.63712001       8.83164997      -0.40574323      -0.40755505       0.07544088
O        1.87039994       3.95901001       7.95485999       1.08190342       1.15115560      -0.45647264
96
Lattice="11.03977556 0.0 0.0 0.0 11.03977556 0.0 0.0 0.0 11.03977556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2724.0777674 stress="0.03922529953571521 -0.006682130378768288 0.01127139135320979 -0.006682130378768288 0.05375901428832035 0.01689447816089366 0.01127139135320979 0.01689447816089366 0.04063691313101952" free_energy=-2724.0777674 pbc="T T T" config_type=quench 
Hf       6.88611995       4.10544005       8.49965005       4.47292311       2.60966979      -2.78020868
Hf       1.35652004       5.96841002       2.02157003       4.05296747      -0.34915525      -2.71762816
Hf       5.10855998       0.16662444       6.86527995      -1.71461485       0.51595356       0.66291800
Hf       6.42794995       7.01746999      10.56050004       1.13313064       4.88816992      -1.25071415
Hf       9.64003005       7.03232997       8.20613002      -0.99040742       1.50668901       0.07976141
Hf       4.45661001       1.42530005       1.56294000      -1.95494354      -6.06320593      -2.80055048
Hf       2.14761998       3.48571000       4.26395003      -1.11739605       1.05693695      -2.28981623
Hf       3.91987003       5.08868000       7.38713003      -0.98287176       1.26047920      -0.04684225
Hf       8.84542995      10.22029998       6.92813005      -0.03693092      -4.05577834       2.22336257
Hf       2.57734004       7.64062999      10.09850001      -0.38541012       0.90320389      -2.25844311
Hf       8.39077998      10.92864256       1.87983996       2.36638729       1.79123847      -0.99613101
Hf       9.70888999       7.51878995       0.56457202      -0.03598927       0.60440324       1.41024947
Hf       9.48001005       4.39006997       6.25088001      -0.19356810       1.27093392       4.53435243
Hf       5.01126004       6.08284998       3.93304005      -1.02013109       1.10511060       0.45605804
Hf       0.93956902       9.66404002       1.39537000      -2.42503279      -0.26076638      -0.38852047
Hf       0.72398705       2.05331005       1.32115003       2.99469214       0.28631373      -0.53948867
Hf       0.87082699       4.58464999       9.72450001      -3.05438586       2.00697460       3.27002341
Hf       2.88206997       0.29631696       4.13937003       3.48445981      -2.24827540      -1.42763553
Hf       6.43595997       3.85599997       1.32229000       2.62254210      -1.39920139       2.43936462
Hf       4.08844001       2.43839000       9.52737996      -3.39581258      -6.02597198       1.36307829
Hf       9.74780995       1.83820002       9.40196999       3.26019129      -3.75075915       2.64292550
Hf       6.48977998       2.64409999       4.47260002       1.54398390      -0.32580075       1.50565359
Hf       1.58737003       2.43539999       7.13231997       0.27778624      -2.28987547       1.27524167
Hf       2.94053000       8.43808001       6.39972996       0.68528558       2.23718491       1.01655057
Hf      10.55959997       7.63956001       4.70967004       2.87613679       0.61134403      -0.54974384
Hf       4.11045001       8.52667001       1.70705003       0.95308687       2.86158661       0.21796158
Hf       0.27357900       9.93514003       9.15547002       3.81162927      -0.17258132       1.49252540
Hf       7.45973002       8.10488998       3.24325996       1.61708342      -0.39183079      -2.30339721
Hf       6.21310995       7.40959001       6.67859999      -0.69689169       1.51392353       6.52525948
Hf       9.99878003       1.54359003       4.16963999      -0.31254778       1.01969963       1.02104120
Hf       9.81668998       4.70642998       2.85269997      -0.42383497      -0.38629145      -1.69594627
Hf       7.03234995      10.85729999       9.67088998      -4.35804516      -2.36398272       1.45642759
O        2.83969998       1.87771999       0.14115799      -0.21343458      -0.01931237      -0.47906994
O        8.28827003       2.91277004       9.28027004      -3.92011350       1.46326671       0.12299080
O        7.95387004       0.63617601       0.11543598       0.80393572       0.93470769       1.13321202
O        5.00445004       1.62692996       5.33619000       1.71597127       0.09310331      -0.49317352
O        9.91960000       6.59167004       6.22651997       0.22501056      -2.71792545      -1.34186972
O        9.28985996       6.74024003       3.24533997      -1.15826513      -1.12600854       0.30600495
O        9.66120997       9.54032995       1.33718001      -0.55089159      -0.82238225       1.07244377
O        1.87954000       1.54990997       5.15749997      -2.01670994       2.42416648       2.73854905
O        8.13260003       1.42878001       3.77369005      -1.27714236       0.38004074      -0.11084910
O        8.93798003      10.71050001       9.05993003       0.74592526       1.46215642      -1.56935364
O        0.49522446       3.54076999       6.00022002      -1.59052472       1.11728632      -0.96918921
O        7.62876002       3.46930997       6.45143000      -0.23298675      -0.80260971       0.08060606
O        5.87450005       2.21483002       2.72620998      -0.40393947       0.63918409      -1.84362462
O        6.12908997       6.11993005       8.65030004      -2.23036297       1.21197114       0.25502554
O        7.78625997       7.62520003       1.07139995       0.04185371      -0.37182293       2.09889844
O        7.05564995       9.99617995       2.79572005      -0.07293783      -2.68306113       1.29111245
O        9.31530996       9.03271997       4.66326997      -1.89522830      -0.30959656      -0.00845661
O        5.27473002       0.00332441       0.45591701       0.47598854       1.96969755      -0.48270394
O        1.43330002       3.85066003       1.48403000       0.48653922       2.75025641      -0.35372670
O        8.48263003       3.55127997       1.96103000      -1.62881494       1.75845135      -0.79962752
O        6.54096998       5.18007002      11.02889995       0.50854537      -3.93885499       0.94618640
O        1.24002998       8.77113999       5.64493995      -1.66019230      -1.88241974      -1.57959263
O        6.47817000       8.97870996      10.20800001       1.05051082       1.81164820      -1.60975565
O        6.31508005       4.56870999       3.59543002       0.07724595      -1.00919262      -1.23057698
O        4.53490995       7.26886996       0.16220698      -2.31600468       0.78620374      -2.47759019
O        5.04044998       9.24741004       7.10127005       1.26290105      -2.59371512       0.83381315
O        2.91606001       7.29391999       2.48884001       0.86780124       0.34610322      -0.44949544
O        5.16162995       2.64863005       0.15306605       3.39949795       3.39606074       0.95158979
O        5.40560005       5.42734995       6.15807005      -1.03087212      -0.81717854       1.04546381
O        1.70516002      10.51000002       2.98845002      -2.58651032      -1.00919079      -1.14736359
O       10.37730005       8.95483998       7.85431997      -1.58237123      -1.71743639      -1.69230935
O        2.99593996       3.83955004       6.11656999      -0.10695309       0.53399061       0.58617458
O       10.36700005       0.81641602       2.42840000      -0.73386331      -0.35712993      -0.24977371
O        3.75309005      10.17259998       5.45963004      -1.13154533       1.36452648       0.24125570
O       10.93749999       2.84029005      10.79460003      -1.11513102      -0.71042463       0.06872487
O        4.18200995       7.33869003       5.23344005      -0.80923512       0.47269014       0.98139212
O        2.14581001       5.78065997      10.84130005      -0.50589210       2.71132588      -0.14260591
O        9.45582003       3.61145999       4.60028000      -1.70281263       0.69558463      -2.38480448
O        7.04967997      10.93390003       7.17528998       0.00770020       0.49467587      -0.22216793
O        6.70827005       7.09873996       4.99200998       2.76969652       1.21455223      -6.12863671
O        2.69362001       2.05933004       2.83766998       1.44953100      -0.19163740       1.35303337
O       10.65630001       3.22459005       8.54813001       2.30451910       2.28377537      -4.23755983
O        0.46133102       6.22245998       8.65582004      -1.91439644      -1.48217574       0.76484878
O        7.98926003       8.23192997       7.44661995      -1.30222733       0.20908417      -1.66718657
O        4.99257003       3.79694004       8.62649001      -0.45823177       2.41199433      -2.04038558
O        8.08363002       5.52938000       7.71635004       3.54722429      -1.12825675      -0.59028322
O        0.55449900       7.72005002       2.14158001      -2.03233407       3.20480810      -1.27791477
O        0.26200600      11.03085675       0.07432441       0.95571905       0.94018993      -0.26236205
O        3.31238000       1.57246997       7.63000995      -0.25676466       0.39304963       1.01891525
O        5.77070000       7.37234998       2.27630004      -0.59468042      -0.45952328       3.98021587
O       10.50730003       5.70977004       0.80764404       0.38776607      -1.35757098       2.08641878
O        2.22977998       9.26189003       8.54759006      -1.74537948      -0.17977817       1.60865796
O        0.17251603       3.10694998       3.14971001      -0.51203932      -1.15072991       1.67854763
O        5.48037996       1.06420997       8.79799999       0.32684343      -0.05179708       0.34424588
O        3.43156001       5.09115997       3.54589996      -1.40209634      -3.14850201       0.43194459
O        0.14121695       8.39251996      10.51370001       1.59648246      -0.64770719       0.35779351
O        2.60628998       9.39684003       0.37498198       0.62814622      -3.13619523      -0.03491500
O        0.71605000       5.88866000       3.78747001      -1.96155134      -2.42030509       1.92337306
O        9.54451005       0.32041800       5.68006996       2.07939448       2.78207639      -1.24584202
O        2.84428005       7.08351997       7.90705002       2.86196499      -3.86318612       0.58109724
O        4.25341996      10.44619995       2.52012000      -1.40965071       0.77842165       1.93343720
O        0.30888398       0.51381997       8.22222999      -0.22470169       4.85175937      -1.53047130
O        8.74123997       7.05423995       9.96047996      -0.12231762      -0.53021229      -0.85172628
O        2.43840999       4.21625003       8.86363995       2.77892007      -3.21730919      -2.85869767
96
Lattice="11.07557843 0.0 0.0 0.0 11.07557843 0.0 0.0 0.0 11.07557843" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2726.55135514 stress="0.05526472245974244 0.00904525719690242 0.0008357081439195098 0.00904525719690242 0.06114545815247487 -0.004004240435612279 0.0008357081439195098 -0.004004240435612279 0.058302162319256834" free_energy=-2726.55135514 pbc="T T T" config_type=quench 
Hf       7.01029999       3.34437003       8.33617997      -0.94494297      -2.20097230       1.05393929
Hf       2.73625000       6.76570005       1.33976000       0.45677010      -1.03849462      -0.13591925
Hf       4.86697997       0.39763099       7.40324003       0.47940387       0.84127129      -0.60378181
Hf       6.50574006       6.95772001      10.54080000      -2.47260922       0.22340676       1.47835555
Hf       9.10905000       6.52843004       7.95768005       3.66173645      -0.63376114      -0.74379092
Hf       4.45531003       3.23425996       1.98192005      -1.54537537       0.70638075       2.37451011
Hf       2.08175996       3.95614002       3.97657003      -1.64372954       1.29668087      -1.22963034
Hf       3.58837998       5.24277003       7.11707001       2.22513848      -0.49596691       1.54587321
Hf       8.84026000       9.95702996       7.44263996      -3.67153303       0.38722456       2.46595983
Hf       3.86391999       8.56166003       9.63468001       1.08845210      -2.20843405       2.18425792
Hf       7.28341999       0.61877795       2.22945003       1.06219230      -2.02563121      -2.51168379
Hf      10.22480001       7.13722003      11.02130001      -0.78820746      -0.56257895       0.02180472
Hf       8.42427999       4.33232005       5.43462995       4.34936133       2.26350767       0.27773367
Hf       5.67063003       5.68283997       3.82849996      -0.99512734       1.10860392       0.54958859
Hf       0.09402158       9.71260003       2.31912999      -1.87494174      -3.28376116      -0.19882036
Hf       1.64996004       1.36172000       1.60242997       0.27633292       3.19474180      -1.40504919
Hf       0.66040695       4.36586997       9.98497996       0.20329964      -0.01235264       0.01618223
Hf       3.21807998      10.99140005       4.01786001       1.91537015       1.32863921       5.46288063
Hf       7.17944002       3.71274001       0.61864305       3.12366496      -0.11146256       1.29094832
Hf       3.99206997       2.69787999       9.61743999      -0.58318764       1.52895158      -1.17184291
Hf       9.85713001       1.40576004      10.48970005      -4.55994781       1.60452918      -0.17501247
Hf       6.55185002       1.88752998       5.00987000       0.69101200       0.39487908      -0.52433361
Hf       1.33151003       2.67927003       7.26146000      -0.59915259      -2.94157686       0.19908512
Hf       2.20645004       8.75707000       6.64934999      -0.53913679       0.44473160       0.33158713
Hf      10.66502346       6.89119001       4.45645004       0.87309341       0.94428301      -0.32848138
Hf       5.14200995       8.68559996       2.05240004       2.03786539       1.73067118      -1.33873407
Hf       0.37254702      10.34269998       9.21593000       2.51249007      -3.28959815       1.17671124
Hf       8.05556003       7.91184001       3.02101996       0.85604859       1.00623595      -0.62116181
Hf       5.84751001       7.92299001       6.39310995      -1.30998457       0.55833738      -0.44413646
Hf       9.71125003       1.12971996       4.63378001       1.52885778       3.56864261       1.96837693
Hf      10.35120005       3.64049002       2.06047004      -5.19399956       3.80035489      -0.26262252
Hf       6.20077999      11.04560005      10.37120000       3.20346294      -0.96484840      -1.88657500
O        0.10952152       0.62450601       0.66913705       0.34329223      -3.35109351      -1.17930725
O        6.68286004       4.88411002      10.35880000       0.19760429       2.40877720      -1.94404081
O        8.15973006       0.23293204      11.02683426       0.12765529       1.19223035       1.72314356
O        4.47616999       0.92096004       5.33753002       2.03594893       0.56469957       0.80710007
O        9.77266001       6.09343005       6.01469000      -1.21624396      -0.36226344       2.32923280
O        8.69074999       6.10113002       3.85172002      -0.43424617       1.06671532      -0.52970957
O       10.09160001       8.58837001       8.10613999       0.50149927      -0.63773590       0.59694454
O        0.32920396       1.95951005       5.68196002       1.47891880       1.20542022       0.78868128
O        7.90408001       0.43345904       4.16938998      -3.86814673       1.72666907      -1.29333684
O        8.16690005       2.65631999       9.88886996      -0.27093229       0.69062998       0.30374804
O        9.35619002       3.44028997       4.09686001       3.18736710      -0.72664334      -4.62578513
O        8.36800996       2.36477001       5.73997002      -0.86865319      -0.24485721       1.31956937
O        6.18522998       2.18779999       2.91981000      -0.99663968       0.46759855       0.63703536
O        5.21537004       5.92904997       5.96844005      -1.27786130       1.56869627       1.14127333
O        9.32380004       7.96091999       1.45158004       0.66577192      -0.89124321      -0.50840444
O        7.23520999       9.64175000       2.34699005      -0.88466161       0.84633997       0.72383739
O        9.81118995       8.86304003       3.78256001       0.78262065      -1.71883898      -0.33472546
O        5.61682000       0.34932153       1.12427000       0.32661691       0.82734173       1.16768294
O        2.92098002       2.24773005       0.16812595      -0.28722140      -1.06543916       1.58977261
O        8.75066998       2.49115000       1.63161999      -0.55030641      -0.56547374      -0.93501655
O        4.08397003       6.49626003      10.61320005      -0.90808566       1.07714318       1.61428386
O        0.72255003       7.73767997       5.91580004       1.23143196       0.43007977      -0.85719208
O        7.14509000      10.54980001       8.40023004      -0.40558025       0.38521290      -0.29569683
O        6.25445999       4.88996003       2.11025001      -0.77731140      -3.14011488      -0.29224714
O        5.64386003       7.89228995       9.08360995      -0.25167869      -2.00121773      -3.53850758
O        4.48198999      10.19650002       8.91690002      -0.36446533       2.74161211       0.28676525
O        4.38948000       6.92903006       2.70190995      -2.30219837      -0.44853905       0.06557632
O        5.39792005       2.90391997       0.38376802       0.19491397       0.49201252      -1.52696276
O        3.94191997       4.56045005       3.93994996       1.91666931      -0.61987865       0.76785418
O        1.85982996      10.72130003       2.70649004      -1.80402710       0.32900682      -2.77678992
O        7.62816000       8.45278997       6.78947002       0.64022827      -1.80439317       0.24178725
O        2.03799005       4.54715005       6.11416996       0.49363041      -2.16564081      -0.69688164
O       10.32780001       0.35584704       2.99017004       0.97019051      -1.40549962      -0.96613602
O        2.02996004      10.51129997       5.70416999       1.28346305      -1.35384007      -1.34413665
O        0.18872154       2.94880996       0.35915299      -0.08905856       0.39151859      -1.71764921
O        3.09270000       6.99678003       7.56886002       0.57384678       1.31786234      -0.05468515
O        0.83659404       6.05120995       0.08934968       1.94235725       0.95859309       0.93094095
O        6.63146005       4.10925003       5.04834999      -2.91471662      -0.90819072      -1.68045565
O        6.49332001       1.76709004       6.96762003      -2.25033148       0.05456155       1.53184936
O        6.39256005       7.68537001       4.47212995      -0.27894252      -0.81004607      -0.59290074
O        3.22617002       2.00631002       3.10993005      -0.61016708      -0.63051406      -0.64784778
O        0.00232155       3.13795005       8.50574996      -0.44869028       0.33541007       0.61521227
O       10.59819996       5.51621997       8.90055002      -2.10589946       3.44069187      -0.18259417
O        4.46377000       9.44692005       6.46382996       0.62313775      -1.53095739       0.17384953
O        5.14785000       4.18733995       8.21716003      -0.45783558      -0.70969081       0.33887986
O        8.37056001       4.48967998       7.61628000      -0.78502774       2.04851231      -0.61861029
O        1.19257996       7.95586997       2.73501995      -0.32595587       0.31007900      -1.10809936
O        9.78411005       0.11765997       8.94568002      -1.79079099       0.60055128       0.14428186
O        3.36769996       1.85395004       7.85483002       0.67463335      -0.42244175       0.06553863
O        6.55534004       7.27944995       1.68616002       1.44400545      -0.07105102      -1.59929002
O        9.57992002       4.98323999       0.52436695      -0.03227276       0.14759436       1.45974530
O        1.93572004       9.20647002       8.64332005       0.99719818      -0.79157184      -1.30564996
O        0.80278905       2.77049004       2.71144004       2.75104592      -1.68283438       1.91035919
O        5.61256997       1.58939003       9.28324006      -1.35501051       0.33514515      -0.61062233
O        2.71630001       4.60787003       1.93864998       0.69920020       0.27863765      -0.56887864
O        0.11046295       8.89798005      10.94830840       0.39019387       1.22033371       0.12024696
O        5.74607001       9.28717997      10.88069997      -0.73500187      -3.61811088       2.17814669
O        0.48202003       5.24575999       3.67038002       1.07626553      -0.86548429      -0.08048529
O        9.34192002      10.99729491       5.99657002       1.33712562      -1.28570425       0.99906946
O        3.56843995       8.57985997       0.86864100      -2.12061106       0.29133687      -0.98874423
O        4.61614005       9.84065996       3.53652999      -0.72776043      -0.12582012      -0.16831942
O        1.07099005       0.93968198       8.67000001       0.60184280      -0.52756503       0.42034982
O        8.21248005       7.19333999       9.67088995       1.95823117      -0.54716904       0.20408592
O        2.53405004       4.12755996       9.00230003      -0.77325125       0.11621643      -0.44335365
96
Lattice="11.10993942 0.0 0.0 0.0 11.10993942 0.0 0.0 0.0 11.10993942" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2723.28519645 stress="0.04997429667898946 -0.006106314998601683 -0.004995018168473826 -0.006106314998601683 0.038834521127222785 0.016784921993539054 -0.004995018168473826 0.016784921993539054 0.051134041313805195" free_energy=-2723.28519645 pbc="T T T" config_type=quench 
Hf       6.96097998       4.70102999       8.88030001      -0.74839034      -2.50737843       1.55459431
Hf       1.33477001       5.91414005       1.88586000       1.83457995      -2.47746422      -0.44906962
Hf       3.65703998      10.08990000       8.00713998       2.55635915      -0.89764221       0.22356515
Hf       7.16023997       7.74785000      10.61200005       0.94383848      -0.58980508      -0.17130617
Hf      10.21620001       7.38157996       7.68341002      -0.80408004       2.67575429      -1.22041174
Hf       4.91448004       1.17930996       2.40770996       1.40325852      -0.30474972       1.48692523
Hf       2.23056998       3.49832994       4.16228003       4.39037182      -0.16395261      -1.65496553
Hf       3.99725999       5.35765996       7.30138997      -3.11828928       0.45079608       0.21574373
Hf       9.95848997      10.85570001       5.97501997       4.26975004      -1.54218412       2.92942328
Hf       3.29954002       7.68676000      10.42230005       2.53859526      -0.31578368      -2.44712141
Hf       8.39791000       1.06208999       0.95461599       0.03713030      -2.27448692      -1.32675102
Hf      10.15940000       6.92933999      10.69317037       1.14130463       0.57784112       4.09608329
Hf       9.91868994       3.70173005       5.78820000      -0.04171261      -0.68971657      -1.69565241
Hf       4.97451004       5.92398002       4.33152996      -2.49570542      -0.18107508       1.83106963
Hf       0.74781402       9.52335997       1.48094004       0.04199376      -0.42459460      -1.50609841
Hf       1.29133003       1.53194999       0.96959697       1.76236051      -0.63882769      -0.12835504
Hf       1.80123004       4.48467003       9.67201996       1.20642939      -0.36222537      -0.81890054
Hf       2.36420000      10.72327342       4.16936995       0.33468155       2.85085761       2.19014332
Hf       6.29390000       4.16507996       1.11068997       1.97007231       4.77032633      -1.51666073
Hf       4.66036995       2.16906002      10.41689995      -1.43642439      -2.88172101      -2.02036756
Hf       9.44846998       2.50706004       8.67551005      -0.87309743      -3.04027421       0.43617122
Hf       4.77685999       2.50819003       6.40351000       4.75633319       0.64240984      -0.60595650
Hf       1.43583002       2.03469997       7.05188995      -2.60217975      -1.11258036       3.94854044
Hf       2.14070001       7.74342002       4.86160995      -0.01274315       1.02809447       3.46802871
Hf      10.23410001       6.75046996       4.65319004       0.99068129       2.51549003      -1.07762331
Hf       4.76565995       8.57734996       2.23812996       0.96569096       4.23356682      -2.22435689
Hf       0.73094102      10.14980001       9.32010996       0.80124243       2.08430799      -3.97057163
Hf       8.17534002       9.35427002       2.64366997       0.11271011       0.63082168      -3.63109206
Hf       6.52267999       8.23122002       7.37576002      -0.94020121       0.15219537      -0.83017495
Hf       7.51536996       1.44860000       4.60373003      -0.34073018       1.22081304       0.51563012
Hf       9.71201996       3.93478003       2.07128000       1.38492994      -2.08600403       0.54813653
Hf       6.55950999      10.64829999       9.98884999       3.44145245       2.08599194      -1.04879707
O        3.83232005       1.22287003       0.86877304      -3.15471984      -1.27696898      -0.39495596
O        8.10824999       3.25116001       9.75906000      -0.20776790       0.70682059       0.66033215
O        5.15652995       3.12468002       1.92059000      -2.96037463      -3.49306153       0.38439102
O        4.98693995       2.07789997       8.30531998      -0.95771365      -0.27050458      -0.57702379
O       10.49989998       5.86786004       6.34771999      -1.19861628      -1.13816645       0.82423898
O        8.70049997       7.96973004       0.87462198       0.28823072      -1.31298786      -0.33443646
O        9.74496004      10.80160005       1.77124998      -1.38882354      -1.84685990      -0.16851801
O        2.86936005       1.87326999       5.96406001       3.80970517      -0.76801638      -2.16703822
O        7.07886999       2.40655997       6.17909000      -0.90622999      -0.73155012       0.97811838
O        8.62923004       0.34569399       9.81602999      -0.65251519       2.66562983       1.19474553
O        0.82665204       3.29745002       5.57304003      -1.61928290       1.40094604      -0.95607122
O        8.86507995       3.84786997       7.41768004      -0.26547423       1.52222117       0.32541491
O        5.67312003       2.02176000       4.27968998      -2.00334056      -1.22021051      -0.45264762
O        4.63976001       8.31050999       8.93320999      -1.34027224       0.39340809       0.16765740
O        7.16069003       9.70666997       0.37898203      -0.94394937      -0.33298592       1.99130782
O        7.18948000       0.26632602       2.60300003       0.92557807       0.33539304       0.90998255
O        9.36095998       8.52743000       3.87119995       1.23075868      -1.47003770       0.97126070
O        6.25174000       1.12725001       0.41275503       1.10624121       0.84451662      -1.36332410
O        2.77405000       2.81892004      10.52810000      -2.99966206       0.62905666      -0.31684409
O        7.95872998       3.16680002       1.37260002       0.77368688      -0.06230923       1.49141719
O        7.31464002       5.69166996      10.88800005      -0.42012815      -0.48576329       0.44500148
O        0.45136062       8.12820999       5.86477004      -1.10360556      -1.98053684      -0.75233835
O        7.34613003       9.10974003       9.01318000      -1.14932037      -0.41953524       0.67828719
O        5.87752003       5.06974000       3.03738000       2.97482527       0.19563467      -2.45456562
O        5.29856997       7.85905005       0.35043004      -2.36495008      -0.64775055       0.25805105
O        5.33649997       9.88536001       7.00170002       0.42073148      -0.16542947       0.67832747
O        4.06132001       7.27526995       3.22113995      -2.41892936      -1.71619441       2.88139940
O        5.28819996       3.97164003      10.24340003       2.81708454       1.71398850       0.64430569
O        3.90379996       4.19069004       5.34587998       0.71163423      -1.35838963       0.52859079
O        1.13246001       0.20532101       2.41125003       0.53148281       1.08381497      -0.40087517
O       10.70610001       9.57442003       7.80330004      -1.33975510       0.29487129      -1.32512808
O        2.39632005       3.83400999       7.80989001       1.33510736       0.44614814      -0.26921583
O        9.25296004       2.46296003       4.36721997      -0.23066205      -0.34055529      -1.07736808
O        1.61359005       9.12269000       3.52329998      -1.70630387      -1.06841307      -2.78421511
O       10.13900004       2.08825999       0.97644002       2.67293826       1.43166608       0.47451436
O        2.98109005       6.30076994       5.94113998       0.52114934       1.48819952      -0.13190077
O        2.40752998       5.25907003       0.35372003      -0.41153837       2.49260501      -1.01603094
O        9.57372999       4.85578000       4.12436003       0.47429915       1.64073196      -1.63586256
O        8.13954002      10.93330005       5.50724996      -0.02217752      -0.60726384      -0.88401925
O        5.78327996       7.16261005       5.76809001      -0.43105261      -1.65608901       0.28235975
O        3.18737996       1.62578998       3.30866995      -3.28806046       2.34107447       1.71552443
O        0.24325001       2.84510995       8.86553001       0.37564644       0.82598282       0.78914916
O        0.32716205       6.04779996       9.28380001      -0.54041914       0.65752805       0.53002055
O        8.52515002       8.09274996       6.90200998       1.18836792      -1.13708453      -0.91329076
O        5.64545994       4.36150002       7.24429999       0.43689990      -0.07814486       0.64546811
O        6.65882996       6.51429998       8.63853995      -1.20822146       2.43866673      -1.26469902
O        0.35452094       7.46636002       1.16586004      -0.09488740       1.03944673       0.89714124
O        1.38176005      10.94962244      11.02059995      -0.51279217       2.44567713       2.76998094
O        2.95121998       9.48971996       5.78258004      -0.47305917       0.00448975      -0.56035642
O        6.53283003       8.41619996       3.04120004      -0.30157524       0.29835782      -0.36077878
O       10.37180004       5.25463005       0.91775099      -1.32340151       1.71576672      -1.28506856
O        2.22607001       8.92505996       9.10105995       0.77239270      -0.82323241       0.72073289
O        0.80864905       4.00425003       2.03484995      -0.49733849      -3.66992606       2.80521916
O        4.73498997      10.99790001       9.63468001      -2.69220950      -0.00080631      -0.89905538
O        2.92534004       5.06004002       3.20660004      -0.70203658      -0.87510337       0.33415480
O       10.98180005       9.09360996      10.49510004      -2.26497340      -4.02440877       3.51372457
O        2.66713005       8.52969999       1.14273004       0.58297830       0.08276122      -1.88184904
O        0.96417298       6.41391001       3.84019000      -2.60661058       0.52910913       0.29404562
O        0.78555304       0.08284682       5.48969004      -0.84370896       0.68096144      -0.92176078
O        3.34023995       5.91570000       9.06555003      -1.21317509       0.43906724       1.53038879
O        4.01315998      10.35229999       3.12943996       2.36860419      -0.94360527      -1.53748640
O       10.21639999       1.60626004       6.67046995      -0.36447986       0.13033949       1.98163865
O        8.92815996       7.13855003       9.25126000       1.42513304      -0.08552977      -0.10523270
O        2.05684997       0.46019702       8.32381003      -0.08957343      -0.33626044      -1.20475801
96
Lattice="11.00820655 0.0 0.0 0.0 11.00820655 0.0 0.0 0.0 11.00820655" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2726.26342859 stress="0.028567470012854156 0.012852833965157809 0.013115791759280179 0.012852833965157809 0.041473177593130434 0.0004209324497964863 0.013115791759280179 0.0004209324497964863 0.032758011282048034" free_energy=-2726.26342859 pbc="T T T" config_type=quench 
Hf       8.04016003       5.54376001       8.04424000      -1.32164716       0.99179821       2.90259905
Hf       1.80728002       6.40500004       1.00317005       0.87352623      -2.31433144       0.63174308
Hf       4.47589000      10.26439998       8.28393996      -4.02550069      -1.07415522      -3.01212404
Hf       7.70774995       8.25752004      10.50320001      -0.91206396      -2.42781964      -1.27699537
Hf      10.73639995       7.88804005       8.56776003      -1.41010118       1.42238003      -0.97213308
Hf       5.16037995       1.63515999       3.01947004      -1.70381789      -1.76773785      -2.92243432
Hf       2.43898000       3.99350004       3.93590995      -2.43495029       0.47352113      -1.20700457
Hf       4.61110996       4.72755995       6.50565996      -2.35692082       0.60709081      -0.67984237
Hf       8.38855997      10.10430003       6.82349000       2.51415036       2.57151095       3.19476944
Hf       4.55684996       6.22445004       9.71127998       2.15502980       1.86485805       2.54969515
Hf       8.78191996       0.48807603       1.49628002       0.31685384       0.06192467      -1.86586985
Hf       9.80479998       5.81350004       0.28290298       0.08620197      -1.22317043       1.64949965
Hf      10.10059995       4.26233002       5.85923000      -0.99237963      -0.47189368       1.80511915
Hf       3.46898002       7.46702997       3.84161002       0.31296408      -4.22743103      -1.06497271
Hf       0.15878799       9.23260001       2.05849995       2.40046315       2.63149592      -0.18954157
Hf       1.56266005       1.29262005       1.91702996       1.85975035      -0.54584686      -0.12583637
Hf       1.55553995       4.78220997       8.63727003      -1.05667883      -0.08204464       0.62035215
Hf       0.87399502       9.91703998       5.34254001      -1.39583121      -0.20620406       0.83408233
Hf       7.11832995       3.84400001       0.31390198      -1.19984251      -1.04443113       0.51346771
Hf       3.73349996       2.77844998      10.17729996       1.06945190      -0.06750998      -0.13052589
Hf       9.05092001       2.59481999       8.86843004       2.48890705      -2.68031775       0.28621134
Hf       6.28437002       1.54360000       6.65540999      -1.71306723      -1.53384152       4.57750489
Hf       2.78178998       1.67194997       6.81431004      -2.41695943       0.02860212      -0.66643729
Hf       2.79897004       7.51251996       6.74653999       0.14450995       2.83758756       1.09652688
Hf       9.51157999       7.36114005       4.88842001      -1.15525045       0.10334654      -2.02644916
Hf       4.13051996       8.94771995       1.06468996       1.16290371       1.03082933      -1.04272257
Hf       1.05080002       0.28074802       9.83687998       2.35195033       0.20191229      -0.64962096
Hf       6.20888003       6.63394002       2.34446002       3.57066964      -1.74258441      -1.39787666
Hf       6.27379003       7.24644995       5.44844997       1.17462480      -0.04642328      -0.19782283
Hf       8.05807996       1.36699997       4.44693996       6.16011780      -3.01458152      -4.34585086
Hf      10.27230002       3.73258001       2.76341002      -1.58672792       0.64306351      -1.60986343
Hf       6.01939996       0.52590001       0.27787895      -3.74392002       3.09399035      -3.57458334
O        2.14280002       1.84767001      10.89930754      -1.88756692      -0.30526827       0.15584238
O        8.52158006       4.28785002       9.92680999      -0.11161740       1.83626216      -0.42994935
O        7.05286998       1.45463003       2.18945996      -0.50213258       0.17266911       1.09218432
O        4.44508001       0.86080003       6.42176003       1.14492181      -1.60378896       0.20420238
O        9.36296998       6.71353002       9.59612996      -2.06354069       0.75163213      -0.68644960
O        8.19927001       6.91848003       1.04823996       0.21787168       0.70823823      -1.42143461
O       10.01679998      10.13659998       0.86693601       0.53734756      -0.80763424      -1.21942646
O        1.51612000       0.54237995       5.85244003       0.61510509       4.28926928       0.65824921
O        8.99550999       3.20912999       4.49106998       1.14300135      -1.10200802       0.68469563
O        7.57343002       1.85895001      10.80309999       0.68046071       1.22721982       0.15344469
O        0.90685595       2.73914000       2.96154001       1.46555956       3.21502330       2.05436051
O        8.40441003       3.70542001       7.37216004      -1.26459142       3.50942067      -1.55832252
O        6.24429002       2.18707998       4.67248996      -0.60009200       0.86540484       0.02176922
O        5.76500999       7.74946004       0.42930905       0.05660958       0.62184803       0.04202389
O        7.36363000      10.14040002       0.10879102       0.81253565      -1.05990515       0.61991688
O        8.85773997      10.60469997       3.12325001      -1.11613999       1.60069352       1.21602327
O       10.80520003       8.62126003       3.95051002      -2.03127160      -1.73288481      -0.14981151
O        3.31598995       2.11579998       3.28207003      -0.63429900       0.49175563      -1.48283479
O        2.47517003       3.11481002       8.35995999       1.28043675      -0.37068944      -0.24726711
O        8.74634000       4.17550995       1.53860998      -0.46996263       1.18425280      -1.84518236
O        6.60823002       6.58579002       9.41514998       1.84678904       1.00584153      -1.02589395
O       10.19150000       9.08249001       6.58753999       2.67463385      -3.30385855      -0.19214812
O        6.23561005      10.59320003       7.94540997       2.84420059       0.31039836      -1.71584915
O        6.05368997       4.76935998       1.73356004       0.13729250      -0.10990287      -0.69851976
O        4.51583999       1.96761003       0.89214997       2.18281938       0.94431447       1.88368403
O        4.14870001       8.11946997       8.15538997       0.12961421      -0.04066163       1.01810773
O        2.52012997       8.25679999       2.00448004      -1.85973748       0.29192362       2.71176952
O        5.35559002       4.47397996       9.83500000       1.88353455      -2.00191456       2.27967791
O        5.22470002       6.15028005       4.12275003       0.46400202      -1.87808414      -0.94766663
O        1.77038997      10.60439999       0.76116795      -1.64334874      -1.44076689      -0.09688848
O        8.16116003       1.36032999       7.75241002      -1.53610978      -1.49920310      -1.11784053
O        3.07812000       3.13500997       5.41416997       3.00240122       1.07086170       3.66812792
O       10.05420003       1.92621004       1.63111998       0.92752785       0.11044359       0.57600573
O        0.97722403       0.15379345       3.32161999      -0.29386570      -3.58506662      -0.23593083
O       10.61629998       1.38675001       9.14270006       0.15161346      -0.76040413       1.45395272
O        4.48556005       7.74170003       5.62419004       0.10046555       2.77620490       0.33446199
O        2.95627005       4.63957003      10.73530001      -1.23618449       2.12373712      -1.14476437
O        9.46751998       6.26011002       6.76839998      -0.26617752      -0.65239728      -1.60178931
O        7.19831998       0.14652495       5.55330005      -2.33701429      -1.00909559       0.34972575
O        7.55676998       7.06878003       3.78984998       1.51457737       0.94296207       2.02393641
O        0.38707904       4.70676005       1.28523002      -0.91343235       2.38457135       0.45749393
O        0.77608495       4.24917004       5.09729005      -0.00173377      -0.09617289      -1.09949043
O        1.31354005       6.61206000       7.77644997      -0.57249777       0.63336840      -0.99680417
O        7.56624001       8.58385997       6.11934996      -0.26958059      -3.20067662      -2.16623016
O        5.34753003       3.18730996       7.18897996       0.10061223       0.33970114      -0.13540147
O        6.27182000       5.79101996       6.85899003       1.54931336       0.17475622      -0.74196779
O        2.08884000       8.15342005       4.88752999      -2.14110065       1.15338180      -0.34101807
O        0.58523699       9.34172997       9.43074002       0.08628164      -0.10873194      -0.18781667
O        2.31207002       9.54710997       6.74689005      -0.05962306      -2.69381439       1.07461282
O        5.07647001       8.13810004       2.71895998      -2.61052618       2.24848942       0.39986178
O        0.42233601       5.81054995       9.88124999       0.80072216       0.02183718       2.22965727
O        2.69927004       0.64873398       8.45635995      -0.86980188      -2.23018340       2.73408812
O        9.75764996       5.55051002       3.82465000       1.02045753       2.23884576       2.93393992
O        4.56034001      10.19090005      10.08869997       0.64971678      -1.12336165       6.72480844
O        2.88891997       5.67263000       2.77557001      -1.31668354       0.92284506      -1.19898002
O        0.01439345       7.57301996       1.04887997       0.71744276      -2.63803736      -0.39201340
O        3.30125998       7.32246999       0.14289346       0.78582362      -1.30857335      -3.15862001
O        2.93283996       5.85282003       5.40203001       1.01195247      -1.41490141       0.41835059
O        9.57822995       0.06429343       5.53323000      -0.39136130       1.75056691      -0.26562777
O        3.77950997       5.38491005       8.20927999      -2.27587814       0.07836655      -3.85624671
O        4.93956997      10.77720000       2.13090995       0.16790088       0.11764410      -0.63833997
O        5.27697998       1.64551002       9.56296003      -0.25576283      -0.76832118       0.11024272
O        8.81348995       8.84750003       8.63840002      -0.73839352       0.22534171       1.41597394
O       10.83330002       3.56186000       7.75116995       0.35006731       2.41262893      -0.40772910
96
Lattice="10.95189628 0.0 0.0 0.0 10.95189628 0.0 0.0 0.0 10.95189628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2728.69778409 stress="0.0373513523809372 0.012919993371057936 -0.001538571402177335 0.012919993371057936 0.034391679134905026 0.012353236798647962 -0.001538571402177335 0.012353236798647962 0.02840628605432713" free_energy=-2728.69778409 pbc="T T T" config_type=quench 
Hf       7.99053003       5.06215998       7.98178998      -2.00419537      -1.56878360       0.91555472
Hf       3.48940996       4.90213000       0.77672404       1.60406817      -0.06430961      -1.43623316
Hf       2.35812003      10.39919996       8.03464996      -0.56886614       1.71250420       1.84224526
Hf       7.96070002       7.85117996      10.87280004      -2.20059519      -0.53925840      -1.82544472
Hf      10.50220003       7.74154995       8.68728003       0.96873899      -0.06348277      -3.26983562
Hf       5.56620995       0.22882104       4.01480999      -0.39241551       2.88776567      -2.34775585
Hf       3.19639997       5.92671998       3.81573003      -4.24921566      -4.59954895       3.00534568
Hf       5.35664004       3.85377999       5.48756000      -2.47247137       3.07153850      -3.05725432
Hf       8.31350003      10.17330002       7.79218002      -1.03832666       2.33692133       1.96322509
Hf       5.02644004       7.09362996       9.31173000       2.16258242      -1.36063988       2.70947048
Hf       8.21331000       0.75233296       1.84676997      -1.44244493       0.04029373      -2.92051556
Hf      10.81340002       6.06325004       0.53811102       1.04468284      -5.21856179       0.28789565
Hf      10.55539996       5.09069000       5.70517998       0.47342616      -1.81646440      -2.13406915
Hf       4.98238998       8.67928000       1.99284001       0.65202350       0.18443614      -2.35253850
Hf      10.65889998       9.08146999       2.01168998       1.41362685      -0.46049445       3.70978151
Hf       2.27936002       0.46565503       2.05782999       1.46015287       1.00971095      -0.71331526
Hf       1.58406005       4.76113003       8.31123003       1.31446422      -0.75479752       2.91164545
Hf       0.59359497       9.97700995       5.36644999      -0.28322761       0.54603844      -0.88727886
Hf       6.50510002       3.63446005       0.14360367      -1.40049870      -0.29060295      -1.61876281
Hf       2.04258999       2.16600997      10.06350003      -0.51028834      -1.68740203       1.12998063
Hf       9.61890002       2.46886002       9.13610002      -2.24281537       2.53074782      -4.69111951
Hf       5.96290997       1.66274000       7.44703999      -0.13394810      -1.09610517      -0.24498287
Hf       2.34996996       2.27223001       6.14537995       0.25916351       2.17915186      -1.51485216
Hf       2.94839001       7.30024000       6.96822001      -0.19122161       1.13455653       0.57408023
Hf       9.11211000       7.78067998       5.39516005      -3.24243699       1.74113442      -2.10173129
Hf       2.11323005       8.31745005      10.68029999       4.30049711      -0.33109528      -0.25055252
Hf      10.26189998      10.93919997      10.37730000       0.16121537      -3.99570395      -2.64589725
Hf       7.47242002       6.11497004       2.78632001       0.09978401       0.45571249       4.77521614
Hf       5.78383004       8.50199005       5.56901002       1.49268763      -0.20389065       1.10955964
Hf       8.86175995       1.57849999       4.98008997       0.59431816       3.61853974      -1.97211933
Hf       0.40761304       3.15893003       2.90973003      -3.95931400       2.93533634      -3.85480071
Hf       5.19555003       0.36200595      10.05079999       0.27701055       0.35793340       2.07993453
O        1.46152004       2.28582996       1.53472997       1.49323215      -3.02832676      -1.06152197
O        0.32363303       3.18170000       9.64419003      -0.16361893       0.65369400      -0.77796411
O        6.20298999      10.21219995       1.88807001      -0.49940631       1.56878232       0.45448489
O        2.41033999       2.30465003       8.20976005      -0.07734949       1.05156048      -2.27151315
O        8.99258002       6.50093995       6.89990997       1.28619377      -1.33331356       0.74696596
O        9.47159998       7.20442000       1.37322005      -2.61725407       1.63335484       1.92565593
O        9.07108004       9.90605995       1.31080005      -1.41078797       0.95724018      -1.39487208
O        2.01408001       0.28618904       6.30146003      -1.16034337       2.74868981      -2.14280077
O        9.88415002       3.43887002       4.70248996      -0.25730900       0.28876134       0.59450436
O        6.80186005       1.50715003       0.35914203       0.38454238       0.39206684       3.39631341
O        1.35532005       2.54377997       4.23281000       3.36723741      -3.38075663       4.54929749
O        7.82716005       3.62659998       9.43327995       2.80009215       1.51292572      -0.60289428
O        5.96949995       2.61521996       4.33671995       1.34556226      -3.51259226      -0.43205448
O        3.21088002       0.77677595       0.06830369       0.56885160       1.35676002      -0.09438645
O        5.90161998       8.65524004      10.24039999       0.04886219      -0.76219217       1.42831860
O        7.63362996       0.64729704       3.63424003      -1.97393747      -0.90359872       2.49666533
O       10.31949995       8.86619996       4.10351005      -0.61642988      -1.07544294      -0.22477500
O        3.76774999       0.84736399       3.36224004      -0.13616290      -1.05595568      -0.64835418
O        1.28792000       3.99703002       6.52012997      -1.29396203       0.51544033       0.48413484
O       10.71609998       4.16507997       1.05377996      -0.92197288       2.86104082       0.70166139
O        7.28953003       6.77694996       9.11834996       0.21050882      -1.32138768       0.66377398
O       10.07029995       9.17293005       6.77295000       0.72536037      -1.03882550       0.85160947
O        6.72924000      10.90456843       9.07469000       2.93044719      -2.11410012      -4.09206965
O        7.35015995       4.93611001       1.32985996       1.15439194      -0.42954648       0.20653193
O        4.91246004       3.56025997       1.21441000      -2.41120616       0.81948983       0.26297519
O        2.99570001       8.67211998       8.82808002       0.55421794      -2.38754540       1.02740305
O        3.31795999       9.50606001       0.87319305      -0.58951747      -1.76998191       1.18388985
O        5.39395994       5.26200000      10.26590005       0.48985517      -0.69450893      -0.23839904
O        6.19229996       5.39906999       4.42442997       0.35699798       0.80574165      -1.26905719
O        0.45819700      10.70230004       0.92400295       2.17813120      -0.92968773       1.32889147
O        9.71483995       0.45061095       8.49179996      -0.21620460       1.85753144      -0.12943404
O        3.29153000       4.09619002       4.76995999       3.00204324       1.65413872       0.61206516
O        9.69662005       1.60945005       2.89965998       0.26109216       0.44332056      -1.40898892
O        1.17053002      10.12780004       3.25392995       0.68759154       0.41517497       0.32138935
O        9.13736004       1.54353003      10.65842127       0.70397675      -1.29950683       3.96478272
O        5.77573998      10.55749999       5.89437005      -0.38293157       0.02194433      -0.39015810
O        2.67585995       3.98274995      10.00420000       1.09527429       1.92018873       2.41479102
O        9.08747996       6.05315995       4.21938002       0.32011940       0.78662105       0.53209134
O        7.97448999       1.39201997       6.74393996      -1.69717119      -1.18685008       0.83156790
O        7.43267997       8.14521998       4.35998999      -0.95012962      -0.60920672       0.95313513
O        2.11271005       4.91230004       2.33067995       1.32911906       0.20452346      -1.78053006
O        0.77226902       6.81702996       7.29802005       0.47866434      -1.66292746      -0.10289068
O        1.06139000       6.15032002       9.72254997      -1.18687867       1.80603486       1.23887674
O        7.54291004       8.84261998       6.74733998      -0.85275266      -1.95746631      -1.74665478
O        4.27191999       2.33488997       6.46886995       1.38827028      -0.83843444       0.11606436
O        6.38603002       3.65481995       7.18495005       1.90415629       1.63534751       0.25858272
O        3.88817004       7.18214998       5.25233002      -0.08126937       0.66185686       0.24420870
O        0.46467899       9.13506003       9.67154995       0.66877849      -1.45340161       0.19776509
O        2.06039996       9.06120997       6.61828995      -1.38116063      -2.36998756      -2.18916690
O        6.75339999       7.67291003       1.80081001       0.47816098      -0.92916451      -1.37675644
O        9.65704000       6.75411997      10.05180001      -2.49894729      -1.22560656      -0.50904723
O        1.01601005       0.47029502       9.09709003       0.17032293       0.65318925       2.71736656
O        1.01627004       5.81303995       4.53019002       0.02775303       0.56342156       0.80678054
O        4.07324996       0.16985296       8.28503999       2.94982109       0.90087036       1.33604070
O        4.11068004       6.74075997       2.42965004       1.76764158       1.11145321      -2.01737423
O        0.89212395       7.66070995       1.10234001       0.80948825       1.34107730       1.53435975
O        3.62151995       6.78644997      10.78450005      -2.63854545       1.67562155       0.40947556
O        5.13572003       7.63795005       7.44581994      -1.15783395       0.64586082      -2.53037423
O       10.22460001       0.48847199       5.50698998       1.87787174      -1.36687899       0.17487474
O        3.27466003       5.74357996       8.14758000      -0.14635632       0.19642859      -1.00547954
O        4.93501000       9.30511002       3.84946998      -0.65175775      -1.58565382       1.10307060
O        5.90768000       2.08697003       9.27281003      -3.23542373       1.35319472       0.20147160
O        8.85509003       9.09589999       9.56098004       0.43979769       1.13708144      -0.58387736
O        9.62831997       3.92763005       7.37777998      -0.99396775       1.38123772       1.57468190
96
Lattice="10.71897904 0.0 0.0 0.0 10.71897904 0.0 0.0 0.0 10.71897904" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2737.35809802 stress="0.017491270591632392 0.006764395116805839 0.0001195213046514079 0.006764395116805839 0.03643277262456482 -0.01271540877923164 0.0001195213046514079 -0.01271540877923164 0.03823929723765945" free_energy=-2737.35809802 pbc="T T T" config_type=quench 
Hf       8.25194995       5.09338004       8.08090002      -0.10178525      -0.42463133      -4.04407332
Hf       3.26905000       4.81767997       0.80671004      -2.08769473       1.03013440      -0.66265236
Hf       2.75651001      10.50149996       7.94247995      -1.88501078      -0.11955865       0.05874342
Hf       8.11298000       8.57977996       0.09692101       0.34089567       1.13723228      -2.00561428
Hf      10.04119999       7.99303001       7.80402997       0.84377715      -0.60739760       1.56925307
Hf       6.21797995       0.55642092       4.87856998      -3.23320762       1.25789247       0.73750059
Hf       2.29137996       5.41455002       3.91692996      -2.78347099       1.70719923      -1.60519877
Hf       5.18345001       3.45417996       3.58166999      -2.85549237      -3.78905190       4.03550716
Hf       8.95252002       0.35977599       7.44575003      -0.35536488       0.24499429      -2.13233583
Hf       5.12977001       6.75741000       8.71629002      -1.20635383      -2.05580950      -1.53337934
Hf       7.94891005       0.43731098       2.02747999       2.23701672       2.26209526      -1.30049943
Hf       9.75838005       5.98518002      10.70749998       1.86180999      -3.39151223      -1.15342660
Hf       9.99900001       5.72433998       5.06519995      -0.27901709      -0.09995124       1.02620304
Hf       4.79586995       7.60420998       3.24098000      -5.11862180       2.55626822       0.69762572
Hf      10.68670001       8.41722000       2.67350996       0.72062801      -0.32572696       1.78896359
Hf       3.21783997      10.70244973       2.77511002      -3.28721039       0.55344807       4.52883501
Hf       1.56146005       4.79103001       8.53760003       0.78157781       0.96803843       1.04033677
Hf       0.65802901      10.38010002       5.36047995       1.37999702       1.82392095      -0.00932315
Hf       6.15183999       3.86837996       0.20219896      -0.23945460       0.52904742      -0.13494846
Hf       3.48473998       1.67683999      10.50210001      -1.49542637       2.19827932      -2.00009687
Hf       8.96556995       2.83355997      10.09419998       2.25577639      -0.56953872      -0.04731360
Hf       6.07620998       2.44098004       7.64697003       0.52752441       0.60468723      -2.64628159
Hf       1.96127003       2.61250000       5.49344996      -0.35035349      -0.19556069      -0.74167631
Hf       2.75734995       7.33317995       6.64242997       0.37911318       0.30802558       0.44082015
Hf       8.15588003       8.71233996       4.94910998      -5.49620039      -3.09681535       2.21821788
Hf       1.77596000       7.81746000      10.61409308       1.39907602       2.01484943      -2.28471154
Hf       0.28875804       0.10305602      10.34830002       0.27869547      -1.41468902      -2.82717702
Hf       7.42534999       6.14359999       2.81440997       0.45889092      -2.52421840       3.43487926
Hf       6.09316001       9.89916998       7.77785005      -0.02410340      -0.83138455      -0.99324134
Hf       8.66928000       2.90908996       4.60848998       1.05097474      -1.55309586       2.86218216
Hf       0.68029201       2.53771003       1.99861002      -1.29691139       0.19570410       1.63650228
Hf       5.03683003       9.31587004       0.37015497      -2.04858234      -3.26578551      -0.30859366
O        2.24999002       1.42673995       1.28298997      -2.09888830       0.20042098      -0.59742965
O       10.28730003       4.66719997       8.81647002      -0.63889027      -0.25416357       1.40956394
O        7.05224002      10.37520005       0.44092895      -0.93167639      -1.94965950       1.33584178
O        4.56612000       1.47927002       3.77615997       0.69277402       0.64037749      -1.38601138
O        9.02501998       7.00400000       6.35244000       0.43839789      -0.90141874      -0.80392516
O        6.36084003       7.07132998       4.16700996       1.20981396      -0.28373456       1.32926716
O        8.00446995       6.58053998       1.17843995       3.43013768       2.18561642      -6.45817148
O        2.66562004       0.96107502       6.38241005      -1.93710098       1.36697202      -0.72385804
O        0.82325200       4.42415998       5.01956004       0.82459269      -0.41989783      -0.04477506
O        7.71286999       2.32497003       0.77286304      -1.90696036      -0.11411275      -0.78674105
O        1.67530000       1.34045003       3.83287998       0.70760993       1.58288646       0.22745684
O        7.92253997       3.09189004       8.18731998      -0.37986107       0.79978612       1.49294619
O        8.79480000       4.75824001       3.83173005      -2.13386257       1.51198220      -1.80927417
O        4.19571003       0.28896695       1.21310995       4.06514227      -0.91172483      -4.46220740
O        8.80642002       6.95179997       9.05032995      -2.29734204      -0.43074871       2.39548141
O        7.27425998       1.89365996       3.42636999      -0.31512786      -0.00612038      -0.07358619
O        9.92378000       9.04464000       4.78420995       3.81465767       2.81125723      -0.76689456
O        4.45116999       9.68902000       3.80604995       1.23597009      -1.68451056       0.54518006
O        1.95112002       3.55707004       7.21144998       0.24036571      -0.85835705      -0.55130724
O       10.00860003       1.15793004       1.07631005      -0.04629553      -0.01861743      -1.29322205
O        6.34745996       5.31431996       7.60742996       0.98430381       0.88306812       1.96642157
O       10.48059999       9.77692999       7.21958997       0.21796751       2.11040290      -1.83606409
O        7.06936005       0.92268403       8.40476004       0.11171350      -3.90929235       0.40444648
O        7.97747002       4.60845997      10.14640001      -0.98386969       0.94212463       0.06409140
O        4.46102995       3.30871998       1.11293005      -0.31928504      -3.45740915       0.49899580
O        3.86976002       7.77508005       9.79203003      -1.45468988       2.68462072       2.74801885
O        3.57912005       8.43404000       1.77456996      -1.64804995       1.91517422      -2.04886543
O        4.87377999       5.52567003      10.54039999       2.00697496      -1.38869248      -0.20228906
O        6.24872005       4.38456000       2.24996998       2.60458831       1.76081632      -0.38864398
O        0.90596897       9.40699005       0.83414205       0.67208930      -0.28588442       1.15181585
O        9.70943001       1.30831002       8.81104000       2.11007544       2.22673168       4.48240940
O        3.33179998       3.94218002       4.33785998       2.07650969      -3.72749617       2.32613079
O       10.06349997       2.52462002       3.44715002       0.26330413      -0.46367727      -1.37528927
O        1.23381998       9.85153001       3.47957000       0.06364764      -2.67196800      -0.74734601
O        9.30614997       9.35848002       1.59439004      -3.52832917       0.68094957       0.17327508
O        6.34933996       8.45666005       9.41742004       0.60317549       0.77210273       1.60256612
O        2.41104000       3.44116004      10.05419997       1.10132131       0.18155607       1.17978342
O        8.81835002       7.39880004       3.51038996       0.46231128      -0.09094012       0.13104959
O        8.05122003       9.05309995       7.17078999       1.01967405       1.93302804       1.18293989
O        7.34139005      10.07850000       3.61616999       1.14280102      -0.13948584      -0.92123161
O        1.74248002       4.07142004       2.40361003       1.07610594       1.85620562      -1.71826845
O        0.61987995       6.69668001       3.94827998       0.52698263       1.45297732      -0.90362770
O        0.92363299       6.63168998       7.26837001       0.55631716      -0.51307247      -1.92800900
O        6.28829999       9.51095996       5.84028997       0.63528270       0.07141060      -1.82844641
O        7.88297000       1.31940996       5.98846999      -1.69921390      -0.18320630      -1.44376420
O        5.59997003       3.07504002       5.60609003       1.73177602       0.27821688      -1.40728434
O        3.30758002       6.89858999       4.83377001       0.14490103       0.11163642      -0.18944697
O        1.48153001       9.32162999       9.01840005       1.05540445       0.07277395       1.66893920
O        2.05927001       9.28849999       6.47337999       0.19528190      -1.95473848      -1.42162428
O        5.89529001       7.83608004       1.66963995       2.32551520       1.34199681      -1.82911825
O       10.13279999       4.02236002       0.75286100       0.09070235      -0.66944540      -1.03937445
O        1.77465003       1.14111003       9.15463998       1.43558033      -1.15401045       1.84824512
O        0.09142099       6.94769996       1.31255002       0.76713384       0.72695511      -0.09140506
O        4.33898001      10.51320005       9.08697000       1.49408816       0.28045504       2.57463538
O        3.92735996       5.72570998       2.59358003      -0.31783887       0.48045421      -0.39215166
O        0.40750000       7.21636999       9.40963002      -2.33078042      -0.35879329       1.91268588
O        2.00316998       5.86338004      10.36280001       1.08967063      -1.08219117       1.64512915
O        4.45376002       8.06545001       7.15785004       1.87549223       1.18223552       2.07355667
O       10.32320003       1.42867998       5.74672003       1.21808265      -1.69097155       0.76230177
O        3.65377002       5.68904003       7.97428005      -2.62436837       1.22896230      -0.70514397
O        5.20680002       0.67807297       6.75526995       0.04006412       1.26052141       0.39030128
O        5.15229005       2.83221999       9.33417999       0.10243185      -0.41391207       1.64257647
O        9.44526002       9.58647003       9.57487005      -1.01359369      -1.11665393       1.48328671
O        9.04873004       4.25474995       6.24824005      -0.22619997       0.44314256      -0.11956822
96
Lattice="10.30288668 0.0 0.0 0.0 10.30288668 0.0 0.0 0.0 10.30288668" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.69288738 stress="-0.001707021201341949 -0.0030783029011728796 0.01793986556591252 -0.0030783029011728796 -0.007460553128051237 0.00016938059542055702 0.01793986556591252 0.00016938059542055702 -0.012313103514236477" free_energy=-2746.69288738 pbc="T T T" config_type=quench 
Hf       7.57299004       5.56462000       8.01243999       4.21057483      -1.45477991      -1.03766562
Hf       5.20935999       5.67020996       0.28708901      -1.10668682      -2.00840245       0.08112930
Hf       2.64465004       0.58360104       8.26033002      -0.64549608      -0.04121437      -2.85512296
Hf       7.86716002       7.97134002       0.24593701       0.94372832       1.16082495       0.44577818
Hf       0.05931331       8.38398001       7.96101004      -1.33063735      -0.45579248      -0.74812643
Hf       5.31419000       0.37566798       5.69641999       0.71663434      -0.58164428       0.27541443
Hf       2.91428998       5.63652004       2.82323997      -2.57961565      -3.30215428       1.92465485
Hf       5.45642002       2.75121002       2.72389995      -0.29809380       2.23598556       3.58901914
Hf       7.58026995       0.18421335       8.60628004       0.34564632       1.55285723      -3.78964253
Hf       5.16298000       5.18172002       5.51094001      -3.14869194      -0.00070553       1.28989194
Hf       7.91882003       0.02881336       3.09921000       2.50353415       1.32975003      -2.14734071
Hf      10.21490003       5.43095004       0.49802702       1.77775490      -2.48419548      -1.47789746
Hf       0.15871329       5.35379997       5.37967999       0.03195886      -1.84063667       2.45461991
Hf       5.23377000       8.00109002       2.88341996       0.71536927       7.28322331       4.41095491
Hf       0.05421327       7.90087003       2.89191005       0.71162140       0.05195391       2.31837831
Hf       2.62511999       0.14251705       2.93013005      -0.19104180       2.48080817       1.83148662
Hf       2.44847000       6.03826998       8.23628999       0.22159074      -5.31141570      -2.52543941
Hf      10.06580005       0.60298798       5.62334996       1.74490846      -0.86898675      -1.07925205
Hf       7.65303996       3.03422001       0.16131333       2.93070788      -1.21993774      -1.50815445
Hf       2.48727005       2.88037999       0.41621334      -3.35570653       1.71823787       1.85194907
Hf       0.36311329       3.21060997       7.89212999      -4.19225396      -0.41912997       0.51919587
Hf       5.19220001       3.20713995       8.23828998      -2.59456389      -1.89952788      -2.10323460
Hf       2.94968998       2.57549995       5.30464005      -3.10775192       4.93200667       2.69545745
Hf       2.70431004       8.15875005       5.62455004       1.71927761       0.69424425       0.55505081
Hf       7.89505003       8.07733004       5.82493995      -2.24561228       0.95003130      -1.47090488
Hf       2.26260005       8.23514997       0.21151332       2.59498525       1.75821337      -0.98664763
Hf       0.10361335       0.40441334       0.50281332      -2.12739196       3.92166367      -2.32601814
Hf       7.69255998       5.84229001       2.95880999       1.12762325      -4.74268414       1.34041184
Hf       5.04945002       7.90145997       8.16091005      -2.08236610       5.19752611      -0.87634945
Hf       7.75649001       3.01025004       5.46484005       1.82860080      -0.60007927       2.51399073
Hf      10.06709997       2.85491001       2.93886999       1.27534623      -0.98496369      -0.08389004
Hf       5.12920003       0.34321337       0.54600498      -0.17648682      -1.95557899      -0.70090051
O        1.64371997       1.25404995       1.50391999       0.51442903      -0.27965827      -0.24807425
O        1.35716001       4.40238000       9.83814005       1.12031806       0.87535179       0.53681182
O        6.16107997       9.05806997       1.55486004       0.17586784       1.65193685       2.08506362
O        3.85882999       1.14929000       4.41861003      -0.82461573      -2.03924138      -3.10330931
O        8.79078001       4.72312998       6.33287000      -0.64706795       0.43654243       0.11075219
O        6.13273004       2.38048001       4.60132998      -2.02323683      -4.00501750      -0.48372334
O        6.99486004       6.59261000       1.22742997      -3.68721815      -2.90278099       0.10623489
O        1.76567997       2.17234995       7.20932997       4.11322066      -4.35085418      -2.40318769
O        1.17985001       3.65456001       5.23155004      -0.96256356       1.25122162      -1.33107040
O        6.72228996       1.42451997       2.01468004      -0.57340808      -0.41820984      -1.47668313
O        0.95806100       1.39705000       4.05565005       2.51556812      -1.16883526       0.20853710
O        6.49547005       4.07623996       7.15206004      -1.43747296       0.18248910      -3.07975178
O        9.28228005       6.35896000       1.97097004       2.30660704       1.51004571       0.60606456
O        4.19204997       1.56892997       1.92742005      -1.50027118      -1.01985819      -1.55620892
O        8.99736000       6.35715998       9.63014002      -2.06377602       0.09357879       0.87391970
O        6.58868995       4.45678996       4.36997000       0.56440582       3.70009098      -1.82993036
O        9.49080996       9.59803004       4.27025001       0.25946334      -1.82453495      -2.65413669
O        4.52981002       9.03658000       4.51141998      -0.68031835      -0.55762345      -0.70202550
O        1.04399996       4.85633003       7.45388001       0.98065041       3.56356171      -1.56782313
O        9.20550005       1.25930000       1.81887996       1.88423403      -0.29527995       0.70537857
O        6.13659001       6.75222005       9.07135997       2.66291053      -2.22405127       2.07809724
O        8.71523997       9.65322003       6.63797999       1.22997627       0.82990838       2.60731171
O        6.66630005       6.49402002       6.40795002      -2.47497970       0.14125076      -0.54040172
O        8.97410999       3.73285999       8.78343004      -3.37364513       1.28388192       1.96974506
O        3.89903000       4.60480998       8.75217005       1.49339735      -0.33201456       3.00795360
O        3.60874998       9.39153000       1.59034998      -0.59912956      -0.64062143      -0.27563876
O        4.29863003       6.84011995       1.92726004      -2.39952217      -5.59671291      -3.30912566
O        6.45946002       4.38931996       9.45247003      -0.20164931      -0.24866137       0.89144290
O        9.24813999       3.74438995       1.08427002      -0.56501097       0.93188307       0.56242446
O        0.82917302       9.09096997       1.25977001      -0.57547245      -0.43020509       3.20136132
O        8.62386995       1.32748996       9.84787999      -0.35245828      -1.11981524      -1.21507149
O        3.85366000       4.03121995       3.91554996       0.85687034      -0.16554834      -0.28707212
O        8.77314003       1.65130000       4.11240999      -2.06076745       1.12852827       1.61101905
O        1.89212998       8.82742996       4.00077997      -1.21414624       0.35048754      -1.81996298
O        8.77830002       8.75547995       1.93619996      -1.04537135       0.57427934      -0.73692894
O        6.55827995       9.19462999       9.74326004       0.40887165       1.26331939      -1.99910715
O        3.57653996       4.15891001       6.52136996       3.15434775       0.60875238      -1.81021737
O        9.15338001       7.17841997       4.67193999       1.11166832      -1.92078334      -1.57570903
O        8.55768998       7.33993998       7.52783001       1.54230044       0.12760548      -0.31178257
O        6.92647998       9.83222001       4.58181003      -1.61780252      -0.61687940       1.87336384
O        3.69324004       4.27296997       1.31056005       1.59776941       1.83065941      -0.87768588
O        1.12241997       6.03409999       3.89494995       1.97763770       2.44834620      -2.73810068
O        1.13916999       7.18624996       6.62094005       1.29106901      -0.49469428      -0.98564683
O        6.09764005       9.23865000       7.21833995       0.60093615       0.63101143      -1.35338236
O        6.12465000       1.57454999       9.40894003      -0.33505258       0.59308437       0.96398596
O        4.29818000       1.84271002       6.67819000       1.55882036       0.12719586       2.85712950
O        3.76087004       6.53000997       4.71123005       0.24508774      -0.25866406      -3.29189657
O        1.40055000       9.77876997       9.35265000       0.23191905      -1.59022933      -0.10031820
O        1.03680998       9.67346005       6.90751000       0.06454540       1.73283650      -1.34984240
O        6.79190996       7.30205997       3.63739005       0.27004680       0.40400201       3.01730136
O        1.35063004       3.78790997       2.22103995       0.98648755       1.05469406      -0.77047901
O        0.90555605       2.08202001       9.43484004       0.91298290      -2.74482525       2.71378728
O        1.69388997       6.96353998       1.55662997      -0.92559863      -2.69571954       1.15102519
O        4.08543003       9.41572005       9.32425998      -0.70378804       0.30571342      -0.08576147
O        6.35672005       4.01539997       1.47259005       0.06961454       1.14183595       1.20895296
O        1.05263996       7.01086001       9.15060998       0.23069188       2.72099409       2.27620478
O        3.64930997       6.93613997       9.70937004       0.66074451      -0.44664489       0.29048102
O        3.49849003       9.83723999       6.66650003      -0.09487611      -1.86401322       0.18340059
O        9.46901997       2.20453998       6.37603003       0.75884545       1.42877551       1.91398661
O        3.92250997       6.80166000       6.95975996      -0.81308441       1.38403831       1.62999334
O        7.22320003       1.54514998       6.92832997      -2.13687927      -0.88590008       0.17002390
O        3.58823003       1.62287001       9.65822002       1.26723570       0.64670927      -0.12858961
O        9.10120001       9.10407998       9.35773004       0.36521856       1.50967536       0.88259526
O        9.13874002       4.44975999       3.66721999      -0.31304247      -0.42190656       1.32349942
96
Lattice="10.29043477 0.0 0.0 0.0 10.29043477 0.0 0.0 0.0 10.29043477" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2747.51279129 stress="-0.004529245643577425 -0.0070103347684550114 0.014604165481029595 -0.0070103347684550114 -0.011476071926963422 0.013479789599735994 0.014604165481029595 0.013479789599735994 -0.023545972541506206" free_energy=-2747.51279129 pbc="T T T" config_type=quench 
Hf       7.96071996       5.46288002       8.08896995       0.18249202      -0.37377626      -0.16109667
Hf       5.02984000       5.65632002       0.87352403       0.81008723      -2.54098668      -2.63169785
Hf       2.58164997       0.61368500       7.72323000      -0.80665719       0.44163683       5.29939773
Hf       7.56782004       8.12870997       0.52706526       1.48838734       2.87452324       0.30246426
Hf       0.22316526       8.15211000       7.98364005      -2.54741285      -2.46041973       2.68630431
Hf       5.22052999       0.24116519       5.72096999       1.52947959       2.55770101      -3.28765939
Hf       2.49981004       5.44357002       2.95766997       4.66014462      -0.65245452      -0.74872582
Hf       4.81108995       2.60442003       2.85925997       2.05092295       0.16911957      -0.65515335
Hf       7.83763998       0.48555602       8.12183997       1.40986422       1.46194197      -0.70636077
Hf       5.15826998       5.77580998       5.27585003      -1.98741163      -3.05309494       4.66717874
Hf       7.57380002       0.78041999       2.82420005       0.07457345      -2.18671762       1.73959305
Hf       0.05386528       5.68385002       0.58897098      -1.76152074      -1.23381074      -1.57968118
Hf      10.16050002       5.35367000       5.15825001      -0.48187207       1.90212415       2.03618267
Hf       5.44499998       8.18398998       2.92511001       0.13660889       1.40425452      -1.35017038
Hf       0.09486525       7.95172004       3.00708999      -0.26209300       0.58796497       0.75969348
Hf       2.73474005       0.18607905       2.99566997      -1.45350757      -4.54078334       1.10126304
Hf       2.64193000       5.53315000       7.99064999       0.44922144      -0.27396835      -0.55968047
Hf       0.10426526       0.21289500       5.53164997      -2.42886803       2.28094015      -0.73461349
Hf       7.79364003       2.94426997       0.40071200      -2.63709062       2.39729936      -1.68045408
Hf       2.29067002       2.99673997       0.57986528      -0.16453359      -2.95469105      -2.34733745
Hf       0.08346520       3.16335003       8.18575005      -2.18221625      -2.41065527       1.27267563
Hf       4.94375002       3.09449005       8.22913000       3.59219574       1.70730561       0.88308343
Hf       2.78853999       2.97972999       5.53180998       0.10313860       1.33419640      -0.68831249
Hf       2.68089000       8.02570004       5.93079000       0.43269132      -0.05219586      -2.51083066
Hf       7.97114005       8.21314998       5.63070003       0.99740027      -0.35694468      -3.45717291
Hf       2.79434997       8.35662005       0.25996520       0.06673788       0.92723151      -0.29734387
Hf      10.21330004       0.11166521       0.33679904       1.38059141      -0.33469526       0.54802372
Hf       7.48033005       5.22329997       3.10544998       2.16454783       2.61172689      -3.90856523
Hf       5.71521002       7.92924995       8.05206002      -3.91922556       0.77098461       4.08287312
Hf       7.78730997       3.07667998       5.67029001      -0.60313056      -2.69660638       0.73976219
Hf       0.12616526       2.72052001       3.05075004      -1.30787206      -2.42255617       0.09545782
Hf       5.17909000       0.59806525       0.05160859      -0.38857774      -1.52496671      -1.18755964
O        0.65190501       1.75415001       1.23103000       1.59848811       0.78391271       0.74120287
O        1.18778002       4.13019998       9.72588001      -0.41826298       1.62445111      -0.09397771
O        6.00443998       9.45987001       1.39581001       1.51443524      -0.83978556      -0.88309809
O        3.53342000       1.46771000       4.23209998       1.52281208      -0.21405608       1.93288125
O        9.23725004       4.33104004       6.74674996       0.05085306       0.11157883      -3.03548813
O        6.10932997       1.77299005       4.11353997      -0.17841477      -0.64907101      -0.03616331
O        6.67659996       6.67181995       1.45137002      -0.67051383      -0.15091116       2.90889985
O        1.70355997       1.32842999       6.04909995      -0.08883497       0.02899141       1.27894717
O        1.19882999       3.93718003       4.55001998       0.74760297      -1.23777087       0.95572621
O        6.22117001       1.66752997       1.50045004       0.29953594       0.55999076      -0.86813598
O        1.09435995       1.04146002       3.74221004      -2.30875985       0.69350449      -0.09727007
O        6.68479001       3.82630996       7.19710003      -0.36877602      -0.23877075      -1.21869453
O        9.15608001       7.10326001       1.51639003       1.79977507       0.30421119      -0.61750314
O        3.38433002       1.54716995       1.74968005       1.35276264       0.09188258      -1.58010792
O        9.77918004       5.83211996       8.94838004       0.92532183       1.59319283       1.89697943
O        6.54337001       4.41049002       4.45287004      -0.72897175      -2.27734296       6.10856161
O        9.61806003       8.87870001       4.61253004       1.90948989       1.04175192      -1.17161241
O        4.66540003       9.22348998       4.30667002      -0.84191519       1.50304984       1.28465984
O        1.67625996       3.72017997       7.26296005       2.13955627       2.51284436      -1.64773371
O        8.65217996       2.37863997       2.10135998       0.16886351      -1.74551053       1.58965703
O        7.31861998       6.93793996       9.26303004      -0.86286549       1.36294251      -0.24598210
O        9.11302000       9.44675999       6.76656995      -0.94318954       1.20390200       2.25770010
O        6.36349002       6.47352996       7.14335998       1.20212269      -2.52906662      -4.53058900
O        8.46578005       3.73604000       8.85912997       1.19801077      -1.61104941       2.84105703
O        4.07311996       4.58502999       9.03761004      -2.85969023       2.65049601      -0.03126863
O        3.73058000       8.87821996       2.03390001      -2.20361986       1.90926309      -1.13153363
O        4.23274004       6.58324997       2.51575003      -0.07676907      -1.90929583      -1.58277833
O        6.21598003       4.20350996      10.10579998      -0.14927115      -0.33685588      -0.71587236
O        8.41842995       4.61289999       1.31282002       2.82032818       1.20692172      -0.19186609
O        1.00306003       9.28829996       1.86153996       0.72856907       0.39684550      -0.97419664
O        8.93250005       1.46877001       9.87361001      -1.68491308      -0.72991666      -1.87682771
O        3.65931997       3.83265998       3.72410999      -1.48807776       2.34024615       3.04542340
O        8.65907002       1.33465004       4.57444998       2.28882658       0.39724900      -0.95455307
O        1.96505000       8.67300996       4.21073004      -1.24381799       1.13823381      -0.03795795
O        8.58664995       9.71180002       1.67239004       1.34669354       0.90519730      -0.60589125
O        6.43246001       9.59246000       8.91796995       1.25254856      -1.73590090       2.12117545
O        4.02608002       4.64308996       6.40999003      -2.68113821      -3.93337219       2.01840669
O        8.93312004       6.68414995       4.19628000      -1.82356201      -1.22350328       0.53201435
O        9.10784000       7.06042001       6.83791004      -1.26864872      -1.39911376       0.07244065
O        7.30751002       9.21523005       3.77557997      -1.59682659      -0.32622515       1.08919586
O        3.51383000       4.32853000       1.33973002       0.42743108       0.24835432      -0.43914756
O        0.87922699       6.11365000       3.59894002      -1.67506915       2.78001540       0.08327834
O        1.24837000       6.65968002       6.66054997       0.99099812      -0.29668015      -0.59757605
O        6.33280003       9.10179005       6.50756002       0.87303645      -1.93816110      -0.05304329
O        6.25619001       1.53632003       8.96969997       0.32534967       2.68401454       0.36899588
O        3.95913004       1.92902998       6.98196995       0.87379971      -0.38173219      -2.83727224
O        3.46143995       6.51523997       4.72166998      -1.61213954      -0.33228963      -0.34183920
O        1.47996004       9.64971001       9.53254003      -0.59785662       0.30529759       1.25819319
O        1.51386002       9.25802004       7.10382002      -1.55862397       1.09548727      -2.34970680
O        6.19459003       6.78236999       4.22589999       4.53841239       3.67431280      -2.92730409
O        1.24920002       3.91456001       2.02741004      -0.66462068       2.80663679       0.31887236
O        1.18086001       1.59137005       8.86412998      -0.55281607       1.25258897      -0.71635161
O        1.71836996       6.55538996       1.22381002       0.14512657      -0.00903940       0.87825116
O        3.96482003       9.63743002       9.45316003      -0.96971693       0.31987348      -0.29939055
O        5.97410995       4.15269003       2.31864004      -0.34753263       1.03021559      -1.32919141
O        1.68953997       7.44633004       9.14567000       0.91344435      -4.29409551      -1.57664188
O        4.65342001       7.38178997      10.02389996      -0.68057330      -1.79392384      -0.27007423
O        3.79842998       9.68564997       6.63937997      -0.52853425      -1.21287102       0.92228056
O        9.33127003       1.65130998       7.03206996       0.89271718       0.84989575       0.17285097
O        3.90117997       7.05586999       7.13923002       1.01646025      -0.40145156       2.11847865
O        6.93505997       1.16692995       6.38478999      -0.46010039       0.89446964       1.63686503
O        3.71863002       1.96929995       9.36049003       0.08712662      -0.18645001       2.18078968
O        9.08944996       9.07231999       9.57380004       0.26403727      -1.04434250      -2.55871151
O        9.03639999       4.09607000       4.06674000      -0.67720841      -0.68289300       0.09003010
96
Lattice="10.37211899 0.0 0.0 0.0 10.37211899 0.0 0.0 0.0 10.37211899" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.26088742 stress="0.015901482613869884 -0.00048225796080721345 -0.012917642450472088 -0.00048225796080721345 0.025739264613291252 -0.0006672788044218102 -0.012917642450472088 -0.0006672788044218102 0.02634654713593484" free_energy=-2746.26088742 pbc="T T T" config_type=quench 
Hf       7.85484004       5.28196996       8.20295003       0.80787235       0.43370101       0.58628211
Hf       4.94364005       5.70966003       0.59853298       1.04711722      -0.59552446       0.28269547
Hf       2.75081996       0.23768105       8.04169003      -1.01523810       1.19458037       1.54126852
Hf       8.17125004       8.21624004       0.32888102      -0.94727857      -1.17066764      -0.96249628
Hf       0.30108104       8.05486999       8.07368999      -5.20758357      -0.61325891       2.20727157
Hf       5.25622999       0.50008103       5.30558997      -1.18450630      -0.04210473      -0.67792172
Hf       2.25349999       5.00391005       3.12589000       3.25096857       3.89999787      -2.39377020
Hf       5.27803001       3.19375000       3.23966996       0.17565208       0.38979084      -0.79130939
Hf       7.66668005       0.21999399       7.78056001      -0.09077116       1.53930270       0.37497895
Hf       5.04279999       5.95819001       5.51130996       0.97485936       0.24956100       1.15282918
Hf       7.83251001       0.29488100       3.04323002      -3.14906065      -0.25822061      -2.25549346
Hf       0.13418099       5.39275996       0.30672804      -2.06259657       0.50159069       1.08986318
Hf       0.25998100       5.51057997       5.78182001      -1.02201228      -0.42859082       1.27063698
Hf       5.07976000       8.36533002       2.97840002      -2.25104557      -5.05380671       0.79718626
Hf      10.35699997       8.03439003       2.89846998      -0.60803533      -2.09919135       0.06641342
Hf       2.44347997       0.56643303       2.91447001       1.72275384      -0.25231492      -0.87416348
Hf       2.76805002       5.70309998       8.23620004       0.64688161      -0.83517526       0.24029432
Hf      10.10340000       0.22578101       5.46279997       1.33366884       0.67562009       1.40569044
Hf       7.18172001       2.82664005       0.25153001       1.10775501       1.42587608       2.12965894
Hf       2.80489003       2.98238001       0.10528105      -0.46655700      -1.57554764       0.91859815
Hf      10.25379998       2.52508003       8.31107004      -0.81635011       2.83569976      -1.45839485
Hf       5.38876005       3.04481000       7.73503999      -1.73715378      -0.38861125       0.65111533
Hf       2.50861999       2.88949001       5.44620998       1.35833026      -1.75567298       1.24908310
Hf       2.62003999       8.48247999       5.44276000       2.24335889      -2.50129619       0.02540389
Hf       7.95319999       8.12883004       5.79785997      -1.46829918      -4.85607324       0.93924427
Hf       2.34709000       7.85346003       0.56746299       0.63163897       0.88854329       1.36163608
Hf       0.15826101       0.32768107       0.35708799       0.91448742      -0.57977682      -1.58245118
Hf       7.69611997       5.81291998       3.15334997      -1.25047823      -0.40404175      -1.03661205
Hf       5.47617005       8.06723998       8.48749999       0.56067339      -1.88177244      -1.58264343
Hf       7.91529995       2.82640004       5.29954002      -1.36406073       2.98181531       2.14484987
Hf      10.05270004       2.76822002       2.56600996      -0.76271824       2.69534969       2.40175218
Hf       5.07132000       0.20668107       0.32328101      -0.56637832       1.65364118       1.21944857
O        0.77559698       1.30155002       1.97832000       1.02835741       0.08258607      -0.25972755
O        1.28697999       4.70065999       9.25640000      -0.38873358      -2.33335334      -0.46425861
O        6.63992999       9.68883999       1.04401995       2.15241381      -1.88939382       0.11299997
O        3.87432997       1.81565997       3.92724001      -0.86098882      -1.31897801      -0.60544483
O        9.56301996       4.14013999       7.09462004       1.38058318       1.34008337      -1.48511575
O        6.69471003       1.65056000       4.03488995      -0.00222183       1.50246841      -0.13288470
O        5.98891005       6.79388004       2.11915999       0.63945506      -2.22301839      -2.63251146
O        1.43543997       1.75720996       7.22103999       0.86599313      -0.12341612      -2.16308773
O        1.38362999       3.48125995       3.89643005      -1.50951582       0.15544742       1.65898334
O        5.75121002       1.65609995       1.60954003       1.32407056       0.43382551      -1.31563003
O        1.36041003       1.25889997       4.44573996       0.11581737      -2.56851073       1.96040574
O        7.15975996       3.66099000       7.36265001       0.23913923       0.63351952      -1.88359434
O        8.79522997       6.82447997       1.73689005      -0.65878644      -0.57480226      -0.48746307
O        3.40972998       1.19690996       0.94937395      -1.73270510       0.01504066       1.70228921
O        9.09094002       6.36926996       9.49357997       0.89640659      -0.30352815       0.06941792
O        6.15134998       4.40304998       4.90123997       2.09422104      -1.15699815      -0.87885096
O        8.38371999       9.66829998       4.71365003       2.68849633       2.81187794      -1.88190102
O        3.54433001       9.49165003       3.87439002      -2.11314207       0.91630038       0.70032280
O        2.09420001       4.57058003       6.51199001      -1.57725122      -0.37601203      -0.85955811
O        8.56440998       1.43575995       1.62351999       1.35867976       1.74407489      -0.76583145
O        6.64717004       6.95265996       9.82622005      -2.41937416      -0.46201676       0.43902398
O        9.19632998       9.43810999       6.98311997      -1.84809454      -0.79659369       0.12531903
O        6.79985002       6.62054004       6.93462005      -0.67602958      -0.01640402       0.64308452
O        8.58676999       3.45206005       9.29809001       1.13898823       1.06508036       1.43704620
O        3.70489995       4.47786003       9.84093000      -0.27397065       1.60741387      -3.04633100
O        4.17491999       8.96325996       1.41573004      -1.79877121       1.19217004      -3.93072670
O        3.29442998       6.28862000       1.57295000      -0.36885356       0.35763124       1.45930577
O        6.19893000       4.38092002       9.72696002       0.77779079      -0.92401465       0.22852061
O        9.18683005       4.12786003       1.59050004       0.88933037       1.28442633      -2.68247194
O        1.39318001       9.30590997       1.91223995       0.01090749      -0.69507358       0.49795794
O        9.41877999       1.15086999       9.28443999      -3.27785774      -3.91152282      -0.25326462
O        3.85329002       4.52375997       4.30608996      -1.51572409      -1.02804571       0.12641368
O        9.22583005       1.77726995       4.28929999       0.96212417      -2.52215916      -2.25927753
O        0.86595898       8.70502003       4.64475997      -2.08404573       2.19926873      -0.93487586
O        9.02941997       9.24636000       1.93910996       0.80542048       1.24917102       0.81935094
O        7.37868998       8.89291003       8.78120002       0.47570267       2.10151216       0.29784492
O        4.52014000       4.80722998       7.28511998      -0.37666669       0.32996899       0.43407936
O        8.76990002       7.20867995       4.14952002       1.07192192       0.13985962       0.76186022
O        9.28582000       6.71424996       6.67489005       0.35151690       1.04068339       0.62122053
O        6.00494005       9.73938001       3.70161002       2.95401417       3.78832233       1.52624166
O        4.29310998       3.86088998       1.63773000      -0.85835918       0.31187917       0.68944619
O        1.11511004       6.27739996       4.04950002      -1.00075196      -0.54895913       2.13263983
O        1.32723004       6.87943000       6.98437997       3.10926086      -2.18745630      -2.23016864
O        6.43826997       9.36279004       6.49191000      -0.40374365       1.87069459       0.60757302
O        6.55241005       1.55587998       9.23983998      -0.63872439      -1.42581143      -0.85259195
O        4.33853000       2.23542004       6.23569004      -3.21334631       0.09848331      -0.41146408
O        3.89792000       7.14017003       4.43091001      -3.29897181       0.96667614       0.00573513
O        1.96148999       9.57549005       9.73867003       0.96148126       1.60972736      -1.56858470
O        1.05581004       9.38641006       7.06923003       4.72227547       3.74620192      -1.83391976
O        6.15537001       7.22916997       4.30506001       4.25012628      -1.47859994       3.42068344
O        1.39447000       4.09585001       1.63174995      -0.49807153      -1.53177140      -3.18618471
O        1.10774003       1.93949996       9.75950005       2.03542031       0.43812978       1.91629451
O        0.88673496       6.71348999       1.72438003       0.37082809       0.44942260      -2.28662663
O        4.45816005       9.77736997       8.77310002       1.80776696      -0.61652491       1.42440829
O        6.86941997       3.96119999       2.40479000       0.20611543       1.19911495      -1.37966718
O        1.28801005       7.04330004       9.44371995       1.27137864      -0.88357087       1.20903107
O        3.77277002       6.90169002       9.70702999       2.28372531       1.68774106      -2.06234798
O        3.63857004       9.86996996       6.34782001      -0.04752883       2.21077014       0.38973999
O        9.02061000       1.55807005       6.67774995       0.07131196      -0.64454793       0.44075508
O        4.25051998       7.47288002       7.03297999      -1.44342791      -1.32732493      -0.14971710
O        6.42633000       1.71546996       6.25975003       2.30909883      -2.25801202       3.67628600
O        3.73835999       1.96619997       8.75426996      -0.26542622      -0.02395947       1.07781954
O       10.06629997       8.98374002       9.86864005      -3.58786540      -1.36266371       0.80473235
O        8.91411997       4.28801996       4.17118001       0.31291585       0.86004806       1.02630245
96
Lattice="10.49155572 0.0 0.0 0.0 10.49155572 0.0 0.0 0.0 10.49155572" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2747.0524669 stress="0.039389892662700376 0.0013280081935895392 -0.003671618836294531 0.0013280081935895392 0.045083686163097964 -0.01374213520791877 -0.003671618836294531 -0.01374213520791877 -0.0046051187329870695" free_energy=-2747.0524669 pbc="T T T" config_type=quench 
Hf       7.52590001       5.76774000       8.01276002      -3.78764331      -2.89442357      -1.07829002
Hf       5.06406999       5.24620004      10.32680000       0.93700509       0.68347910      -1.67436526
Hf       2.24432003       0.56300300       8.12659004      -2.11739069      -1.80233420      -1.61764793
Hf       7.98970000       7.72708996       0.42664205      -3.77670974       1.85237934       2.22657404
Hf      10.23619996       8.21131995       8.77057999       4.32196440      -1.74228021      -3.43762794
Hf       5.28898996       0.49846000       5.31808996      -1.85637990       1.53640270       0.49963167
Hf       2.79302996       5.09606000       2.59613997      -0.94505572       4.22361028       0.35802810
Hf       5.19264999       2.66376004       2.83966997      -1.07362848       0.18103961       0.37051189
Hf       7.85416001       0.57563798       8.12034001      -2.35724949      -0.40083658      -0.54442072
Hf       5.06396004       5.60329000       5.10259005       0.35866316      -0.07834093       1.32000482
Hf       8.24940000       0.28634425       2.99603999      -1.09037358      -1.41800656      -0.19356763
Hf      10.16650005       5.33148999       0.05464432       1.71977401      -1.05536925      -0.05524066
Hf       0.10344433       6.13084004       5.84887004       1.48881269      -2.65828493      -2.09146174
Hf       5.51117005       8.28359995       3.04508004      -1.29399753      -0.35205818      -1.44709675
Hf      10.48349999       7.89454998       2.80623999       0.72653208      -1.60997858       2.88077172
Hf       2.46453998      10.38700002       2.92182000       1.36360203       1.74392686       2.58397354
Hf       2.72953003       5.49224003       7.79001999      -0.34581623       0.62190468       2.13692802
Hf       0.08684427       0.34188402       5.43344000      -0.92632794       0.47816500       2.49421376
Hf       7.67751002       2.71457002       0.68713395       0.70293717      -0.66293975      -1.57117614
Hf       2.99544995       2.27245995       0.39434401      -3.85347377      -1.27428372      -4.05776966
Hf      10.16800002       3.04735996       8.21823000       0.36452971      -2.14881934       0.09993848
Hf       4.85078002       2.87409003       8.00949998       0.25055704       0.05092225      -1.86477490
Hf       2.30551003       3.12998999       5.45390997       3.85233992      -0.13310755       1.69735252
Hf       2.49675000       8.43091000       5.78166995      -1.49859567       1.54001626       0.18954417
Hf       7.80665005       8.27535999       5.72336995      -0.49061628       0.78565518       0.15190639
Hf       2.52671001       8.16144005       0.56352905      -0.66447004      -2.08297793       0.07591051
Hf       0.20844424       0.21594423       0.24684427       1.18035586       1.44045713       0.48980413
Hf       7.84402003       5.59658002       3.07603999       1.70967401       0.87090293       0.40533752
Hf       4.85776005       8.07385004       8.11081001       0.07258727       1.05623916       0.75851789
Hf       8.02109000       3.12197003       5.70585996      -3.00760539      -0.87693944      -1.70235107
Hf      10.42599997       3.21065001       3.13941004      -0.78444446       1.15735706       0.89263424
Hf       5.34136002      10.23770004      10.41499999       1.55632973       2.03077429       0.66237297
O        1.67530998       1.29092004       1.73535000      -0.58920168       0.46834347      -1.34262545
O        0.69150200       4.40823004       9.06993995       1.24010424       2.18539214       0.86004667
O        6.67192997       9.41553998       1.05932997       0.09209135      -1.10996654       0.55155723
O        3.62416996       1.58971000       3.60776998       0.94397195      -0.89036710      -0.15411448
O        8.86020998       4.09487004       7.06092003       2.40281498       2.29423564       2.95605056
O        5.95184005       2.30691003       4.59051002       1.76048420      -1.27570500       1.37531828
O        6.68760005       7.02413999       1.88406004      -0.07726300      -0.71498698       2.25691016
O        1.28471995       2.03915996       7.08860997      -0.79316613      -0.28616975       0.11799466
O        1.39829996       4.41729003       4.10422998      -1.33638786       0.03419052      -1.60685433
O        7.00831998       1.61468001       2.31454001      -1.63695946       2.25152217      -1.82034601
O        1.20880998       1.94707998       4.53869999      -2.97310809      -2.10087984      -1.90930698
O        6.77184997       4.87445999       6.27878997       0.25848815      -0.26102213      -1.63500253
O        9.10645004       6.50448998       1.62641996       1.67046472       0.69386745      -2.29797228
O        4.45021998       1.50695996       1.19933999       3.10452021      -3.49194166      -0.58640697
O        8.84228998       6.72199000       9.21912001       2.28945711       0.57878607       0.99007563
O        6.26852000       4.68201999       3.71371004      -0.47468683       0.12882601      -0.56952924
O        9.07109004       9.55974002       4.98313005      -0.23893387       1.94724722      -0.46856975
O        3.72770000       9.60930999       4.72804004      -0.16956025      -0.03511608      -0.05509423
O        1.54663000       4.53440999       6.69431999      -3.04640996      -0.93276905      -3.27287281
O        9.31875003       0.99513203       1.34980999      -1.35772600       1.42769145       1.33757191
O        6.45301002       6.77301002       9.87726999       0.27670650      -1.26657243      -0.82025277
O        9.36869004       9.58741002       7.85244003      -3.17499823       1.33265348      -0.24063527
O        6.34677997       7.18919000       7.12395004       1.88660788      -0.17336031       0.96754791
O        8.88352001       3.96643000       9.81410999      -0.47847196       0.74920826       1.19350548
O        3.46666002       3.91703995       9.13226000       0.32953817      -1.02783922       2.71451268
O        3.77717996       9.23440999       2.07425999       0.50307974      -0.67112070      -1.09461102
O        3.75975999       6.04192999       0.95501904      -0.98987146       1.21061508       1.06982986
O        6.26944000       4.17767003       8.74805997      -0.21285537       1.47181209       0.12399539
O        8.57928997       3.99163995       2.12505003      -0.10133485      -1.58554759      -1.48288461
O        1.11911001       9.26722002       1.52909997      -0.37480529       0.98072144       1.98046873
O        9.15387995       1.60705999       9.16718996       0.54410149      -0.95429821       1.15856393
O        3.85694002       4.25917001       4.13243002      -0.12805634      -0.30825717       0.22215172
O        9.22237995       1.66669998       4.01319999       0.40073614      -0.35731517       0.28709702
O        1.07348003       9.61197999       4.25904998       1.46514386       1.59502454      -2.36209065
O        8.93074995       9.00822999       2.49227001      -0.65523717       0.27075400      -1.21106858
O        6.27592001       9.45683002       8.84769995       0.07274651      -0.73335722      -0.87788037
O        4.20829005       4.47197999       6.87068000      -0.09381341      -0.47766766      -2.06292720
O        9.14795002       6.79750004       4.23131996      -2.11645701      -0.91197023      -2.42211556
O        9.20218003       7.10813003       6.46922996      -4.07028452       0.77435002       5.26784788
O        6.14217995      10.05190005       3.74840005       1.48017572       0.17497966      -0.71955290
O        3.51756998       3.57539996       1.55876999       0.14327341       3.67847162       2.54481421
O        0.77678996       7.45889002       4.70596004       3.06018456      -0.67870717       0.66527550
O        1.04574005       7.09692002       7.38379996       1.39049562      -1.24257392      -0.24232144
O        6.54876005       9.86783000       6.29902996       1.23347847      -0.27603306       0.63143591
O        6.68884005       1.16388997       9.75701001       0.63788922       1.90559414       1.22742618
O        3.79722995       1.84823002       6.37991996      -0.09715057      -0.41002652       0.66188476
O        4.06980005       6.87147002       3.62193998       0.77720939      -1.15831912       0.30276799
O        1.55479001       9.59936998       9.73458997       0.09862404       0.11108590      -2.73876281
O        1.10361000       9.67898998       6.89466003       0.07493495       1.59028916      -1.97646378
O        6.35680004       7.51351000       4.69358000      -0.38574236      -1.56345757      -1.65773496
O        0.52960901       4.43601997       1.57459996       1.52597675      -1.24207089       0.48256344
O        1.27215999       1.69665001       9.68898003      -0.49694448      -0.70014337      -0.26821912
O        1.64292003       6.91770001       2.21485995       0.28628878      -0.57580327      -0.05875525
O        4.02203997       8.88809999       9.89219003      -0.02342280      -1.66160159      -0.04977261
O        6.10908003       3.88071997       0.84807798       0.43316479      -1.27344023       1.56000531
O        1.22666997       7.05285999      10.11199998      -1.97950220      -1.40086995      -0.78324365
O        4.16042999       6.26991999       8.80161002       1.47782009       3.02957344       1.08155087
O        3.40208995       9.36302996       7.36218001       1.81543690      -0.71369129       0.30327963
O        9.15557004       1.60245000       6.64237997      -1.01329489       0.17831720      -0.56825856
O        3.63289002       6.88339000       6.37302995       0.04321023       0.06138018      -0.10628469
O        6.38690996       1.91066998       7.21094004       2.10967199      -0.90091982      -0.95608817
O        3.77650997       1.08438003       9.05115996       3.25606376       2.06079683       2.20083747
O        9.59062999       8.91697003      10.40610001      -1.42974190       1.12441753       1.50998555
O        9.14808998       4.19521999       4.41316999       0.69454613      -0.00851005       0.85758058
96
Lattice="10.18134004 0.0 0.0 0.0 10.18134004 0.0 0.0 0.0 10.18134004" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2761.40529551 stress="-0.04708829255187195 0.0024232386739368407 0.0032599073861108237 0.0024232386739368407 0.029457495807443508 0.00012737775433154042 0.0032599073861108237 0.00012737775433154042 0.008646188173113556" free_energy=-2761.40529551 pbc="T T T" config_type=quench 
Hf       7.56471997       5.55204997       7.92903000      -0.95246212      -2.61244175       2.03275077
Hf       5.36239003       5.49891997       0.41605995      -1.02039576      -2.54038784      -1.70157455
Hf       2.45437003       0.36995996       7.98905002      -0.35484036      -0.69394174       2.10397696
Hf       7.90852000       8.22276003       0.32876199       1.35096254      -1.21379758       0.64558084
Hf       0.12095992       8.11706999       7.94124995      -1.68839536      -0.20112268       0.52656652
Hf       5.38026001       0.39844104       5.71248997       1.13134046      -0.79342009      -3.61119458
Hf       2.47627997       5.37651002       2.97943996      -0.28600971       1.13164206      -0.28403236
Hf       4.82123002       3.10696002       3.00028004       1.36884504      -0.76037270      -2.34176888
Hf       7.67725005       0.35689405       8.14671001       0.48213767       0.68206854      -1.65405261
Hf       5.34669000       5.52663001       5.44377997      -1.13285261      -1.72617078       1.58628064
Hf       7.68156999       0.44415994       2.90183005      -3.10760906      -0.98143809       1.67800568
Hf       0.33145994       5.38794998       0.51665994      -4.88515329       0.99211453      -0.68273275
Hf       0.18915993       5.30684003       5.47378998       0.57065342       1.09473312       1.25387700
Hf       5.05916997       8.01453005       2.90595003      -0.52894194       4.15194147       1.21309256
Hf      10.07999997       8.07171996       2.99480004      -0.62505068       1.91237305      -1.07824022
Hf       2.46040003       0.21005998       3.21693998      -0.39542270       1.38231345      -0.64843286
Hf       2.54864995       5.46683001       8.04615003      -0.09236836      -0.40961415       2.35515306
Hf       0.12366001       0.47105497       5.58251997       0.51939658      -1.26340282       0.19562466
Hf       8.02537999       3.05769995       0.46338903      -2.39494546       2.43470060      -0.27685078
Hf       2.76046998       2.94004001       0.39105998      -0.44377152       1.73458111       1.65469501
Hf      10.17820001       3.16481997       8.15397001      -1.45525359       0.08964053       0.21072653
Hf       5.13993997       2.96604997       8.21926997       0.18177945       2.45785395       0.25437422
Hf       2.83254002       3.01021001       5.62463997      -0.59038735       0.60793133       0.30513273
Hf       2.79583996       8.13361996       5.56997004       1.21802185       0.33768766      -1.73403015
Hf       7.95969997       8.16012005       5.42244996      -1.03882515       1.52989199       0.82970486
Hf       2.73272003       7.96461002       0.54446396       1.60099898       2.10391465      -2.01615244
Hf       0.33935995       0.34315993       0.54165991      -0.26751516      -1.07848599       0.18836602
Hf       7.45438000       5.44554002       2.98685004       1.20019686      -1.43978738      -0.88323844
Hf       5.03164004       8.20025999       8.04334996       0.47744806      -0.32163102       1.52507664
Hf       7.81789996       3.06667002       5.51188000      -0.93675959      -0.91618437       0.80513399
Hf      10.12859999       3.09708005       2.96883996      -0.39622081      -0.19738181       1.25168653
Hf       5.30711004       0.36295999       0.48741404       1.25904693       0.00871628       0.90703173
O        0.72381498       1.33165004       2.39463000      -0.13481133      -0.73449529      -0.08231540
O        1.26643001       4.01898003       9.46384003       1.69311862      -0.62258102      -0.48606939
O        6.58923000       9.13119000       1.53957001      -0.94207633       0.17391488       0.69633266
O        4.41023997       2.17935004       4.76800004       0.43637955      -0.66594537       1.21132102
O        9.18011001       4.51119997       7.03884001      -0.73611800       1.04832730      -2.74170077
O        7.01496996       1.30145005       4.82983997       0.83067078       1.71099445       0.63071632
O        7.01412002       6.43769002       0.82934803       0.82979428       1.07684001       1.15133893
O        0.70631499       1.44990000       7.46534999       1.25575637      -1.69087295       0.01897215
O        1.37361997       4.00157004       4.27925998       0.75140668       0.36242110       0.95023364
O        5.86415996       1.28087000       2.30612005      -0.18677700       1.10703553      -0.25105144
O        1.89394000       1.25492000       4.97646002       1.02040351       1.75824690       0.98826854
O        6.40109004       3.87000004       6.86182001       0.53164744       1.24268490      -1.93724841
O        9.56371002       7.17005000       1.11563998       0.44241075       0.91621517      -0.04965966
O        3.07754002       2.13982995       2.30326999       1.58269333       0.82762187       0.85285368
O        8.47854004       7.10009004       8.38838997      -0.48151520       2.14084961       0.88471112
O        6.40947997       3.97682999       4.17092004       0.54905769       0.48680903       1.10544391
O        9.05634004       9.76099995       4.30076002      -1.03041642      -1.63654712      -1.42151061
O        3.96467001       9.68527003       4.49579000      -1.82604278      -0.98754968       0.06614933
O        1.40986004       4.06961000       6.83551998      -0.77653249      -0.79233048      -0.15668556
O        8.49199997       2.18745001       2.32884999      -1.60964948      -0.35003671      -0.36130514
O        5.65084002       6.33375004       8.69010004       2.46995747       0.75097211      -1.10858018
O        8.90095997       9.55192003       6.72362002       1.75212402       0.29667702       0.76501867
O        7.12323996       6.25245001       5.97597999       0.33454413       0.50922027       0.69678920
O        8.97102001       4.67193003       9.59113000      -1.40025518      -2.03040399      -1.95522562
O        3.77790005       4.31826001       9.29801003       0.28164265      -0.01765650       0.99677487
O        3.79728003       9.62124997       2.08778997       2.95786550      -1.51856590      -3.65669831
O        4.48460997       7.09750998       1.23243003      -0.47145791       1.30383123      -0.81032439
O        6.49003005       3.85653003       9.39656999       0.65120750       2.12554949       0.18155129
O        8.87728000       4.72868999       1.86990002       2.26384238      -2.22795071      -1.64630038
O        1.51001999       9.02226004       1.73085998      -2.30225492       0.34464276       0.46310038
O        9.71520001       2.12906003      10.14499999       0.31643886      -0.35268697      -0.90135372
O        3.88181997       4.57747000       4.16886005      -0.51338044      -0.61801186       1.60227420
O        9.55650000       2.13944001       4.93584004       0.11963512       1.18708467      -0.48846612
O        1.27205001       9.07823003       4.30076002       0.00943013      -0.32728036      -0.39874098
O        8.97879998       9.60775002       1.75035002       0.65427664      -0.46396711      -1.16781490
O        6.63547996       9.19739996       9.22757002      -2.27610567      -1.01890864       0.09926625
O        4.03899003       4.60710005       6.95301997       0.57482982      -0.89344173      -2.81604588
O        8.28986005       7.27466001       3.66123004       0.40914688      -0.41391338      -1.21479613
O        9.65980996       7.20715996       6.00446005       0.84636740      -0.88660263      -0.36728315
O        6.23510996       9.18661996       4.12046997       2.33095724      -0.37145340       0.43000849
O        3.79459999       4.70128996       1.62933003       0.36478010      -2.42818141       0.81386431
O        0.69423300       6.42600999       3.48144997       1.15673457      -1.90584318       1.34574703
O        2.07978000       6.33929999       6.34552995      -0.75404407       1.96718339      -2.90818525
O        6.59187002       9.16536000       6.65936996      -1.38441863      -0.41254660       1.01012518
O        7.09006997       1.49383004       9.81194005      -0.35498189      -1.91430400       1.58895843
O        3.37467001       2.16277004       7.57848005      -1.58408729      -0.85829944      -1.28076527
O        3.33768996       7.24062002       3.66255005      -1.07579332      -0.74266644       0.53842406
O        1.51847000       8.99600003       9.20268001      -0.59918096       0.84921123       0.75188442
O        1.46729003       9.10474000       6.69421998      -0.43523985       1.39808863       1.27342067
O        5.83184001       6.36771998       3.58247004      -1.13131417       0.15850536       0.97594361
O        1.19065997       4.15758004       1.86300003       0.71455515      -1.18844220      -0.89366689
O        2.06658997       1.09037998       0.02416001       0.11403580       0.82867201      -2.13684454
O        1.98285996       6.21472000       0.91416603       2.18569413       2.32458754       1.10967953
O        4.05060001       9.45727002       9.48715999       0.21442913       0.44694805      -0.34321515
O        6.24432000       4.10866002       1.68784005       0.49794802      -0.07667055       0.75300206
O        0.70056599       6.41627998       8.63898004       1.25304093      -0.74599958       0.72788469
O        3.41825999       7.16009000       8.88206004      -1.00659344      -0.26925541      -0.99262253
O        3.90637003       9.80592003       6.84678003      -0.98342685      -2.21320613       1.98920837
O        8.34896996       2.21481002       7.48643005       0.90795894      -0.64654182      -0.24264177
O        4.60940999       7.29467998       6.23419995      -0.47026151      -0.05480756      -0.45055077
O        5.91436996       1.24815002       7.56323003      -0.85605585      -0.34893376      -0.83766949
O        4.42882000       2.09801997      10.14630004       1.92889500      -1.15449119      -0.77118999
O        9.18669999       9.45111998       9.25659998       0.49827172       0.70312254       1.04963361
O        8.85987999       4.47614999       4.21524002       0.82319549       0.03261048       2.54709083
96
Lattice="10.09558282 0.0 0.0 0.0 10.09558282 0.0 0.0 0.0 10.09558282" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2763.73236818 stress="-0.07670187256173948 -0.00394847956702877 0.0032747932605458724 -0.00394847956702877 -0.006056774043522482 -0.001990406799474876 0.0032747932605458724 -0.001990406799474876 -0.016628290342108082" free_energy=-2763.73236818 pbc="T T T" config_type=quench 
Hf       7.58859005       5.48411998       7.93704000      -0.03417732      -1.14759248       0.80815866
Hf       5.39626004       5.54214000       0.34471721       1.60770425      -2.17196054       2.33868433
Hf       2.49890005       0.34941721       8.04312004       0.07362305       1.12085096       0.11881431
Hf       8.02659004       8.24268003       0.49266898      -3.20751662      -1.08048988      -0.32967405
Hf       0.04061715       8.24538000       8.05937999      -2.60288439      -0.60677183       0.76976120
Hf       5.37296004       0.35919397       5.62027002      -0.68760622       0.13054467      -1.65005199
Hf       2.53578002       5.22616996       3.04159002       0.95447784       0.56809195       0.39495779
Hf       5.11418996       3.15973005       2.92082999       0.45557162      -1.33104716       0.72335079
Hf       7.49376002       0.37407395       8.10433996       0.37865855       1.73986761       0.43198211
Hf       5.42593005       5.37431002       5.49803997      -1.35708607       0.01564493       0.62950436
Hf       7.57807005       0.33581714       3.13521999      -1.82810000       0.65028990      -2.19426732
Hf       0.31101714       5.56695999       0.33761719      -0.01169446      -2.44390790       0.95544893
Hf       0.41571722       5.54249001       5.45545003      -2.32597997      -2.26488773       0.05942074
Hf       4.92408004       8.08186002       2.97256996       0.78748896       0.30900883       0.18393656
Hf      10.03310005       8.11813002       2.97259005       1.13448237       0.18180471       1.38163313
Hf       2.50058995       0.36951721       3.04506997      -1.45670616       0.45910512       0.54885850
Hf       2.60301004       5.54932997       7.91404004       0.47214476      -2.70734162       1.11057730
Hf       0.09381714       0.43196798       5.53072997       2.30784657       1.78678719       0.12458646
Hf       7.97992997       3.07709003       0.49614701      -2.06605867       0.28002813       0.24496445
Hf       2.73347001       3.00018996       0.49131719       1.27248363       1.22368825       1.71993481
Hf      10.05279996       3.12690002       8.06833002       0.54640203      -0.84381245       0.80056759
Hf       5.05435001       2.94977999       8.27889995       0.55553358       2.21812565      -1.15130863
Hf       2.73691997       2.93507002       5.70165000       1.75271627       0.56272508      -2.05438465
Hf       2.79621002       8.11941004       5.48872003       1.35086539       0.11723262       0.06553479
Hf       7.91831996       8.20045001       5.55439997      -1.05597547      -0.69736531      -0.77199563
Hf       2.69221996       7.99848000       0.33588297       1.17828436       2.52519631       2.38413970
Hf       0.33651717       0.47421719       0.51641723      -1.46040033       0.20412216       1.33336081
Hf       7.60047003       5.47279001       3.09136004       0.55457023       0.83987123      -2.09283618
Hf       5.00007999       8.13183003       8.06259997       0.99740436       1.45241235      -0.64327358
Hf       7.83181000       3.03022997       5.61488998       1.12354049      -0.04379863       0.14180343
Hf      10.05190004       3.12743004       3.03875004       0.68287962      -1.07265489       0.57434861
Hf       5.31174002       0.27341716       0.58100301       0.80517420       0.51759842       0.22066095
O        0.77987802       1.37421003       2.38030997       0.06032828      -0.98857296       0.34376128
O        1.49267997       4.13283005       9.50455005      -1.92062395       0.26782737      -2.21346846
O        6.50560003       9.00355998       1.74010999      -0.13046717       0.33921501      -0.13354588
O        4.59876997       2.10809005       4.99693996      -0.01224093      -0.82177311      -0.29132776
O        9.02635005       4.26442002       6.74371000       0.92489361       3.27542947       0.76962109
O        7.27712002       1.17758997       5.13612998      -1.29806522      -0.88291000      -0.88159925
O        7.31082998       6.40190002       1.17890997      -0.86398322       0.31891189      -0.70949406
O        0.75013896       1.30982999       7.45080998       0.17648662       0.99674553      -0.17038034
O        1.48188002       4.00490004       4.39069001       0.84342030       0.21967063      -0.44264302
O        5.81224005       1.26059000       2.41266005      -0.00212315       0.64759085       0.47797802
O        1.91313001       1.26523003       4.96404996       0.73226242       0.06817122       0.14252801
O        6.54146005       3.99167997       6.78542001      -1.92732021       1.16409423       0.33859084
O        9.72617000       7.28046004       1.19377995      -0.10958728      -0.45291416      -1.65461849
O        3.21902999       2.05894000       2.34378001       1.96560450       1.21377942       0.21061662
O        8.29309000       7.25519998       8.61131004       0.91735697       0.45909967       0.38324618
O        6.78036999       3.97421997       4.22101002      -3.03754382       0.37876628      -0.66986751
O        9.00934001       9.47212001       4.22706000       0.57321138       1.08255194       0.64416503
O        3.85609004       9.42492003       4.27334996       0.90760765       0.21795313       0.61136537
O        1.43919004       4.12727001       6.84609002      -0.64092429      -0.03275161       0.97515485
O        8.37279998       2.04638998       2.39191999      -0.23657247       0.51232605       0.46400877
O        5.87304998       6.51451998       8.79010998       0.21449432      -0.45438523      -1.86235319
O        8.90174997       9.73597998       6.79456004       0.71241183      -2.32029489       0.02027836
O        7.04989005       6.42567996       6.02776004       1.23762312      -0.57258886       1.10310033
O        8.86720005       4.55391005       9.33861996       0.57968919       0.63835133      -1.62982624
O        3.80317000       4.31774004       9.41169996       0.99816583       1.64810965      -0.31452111
O        3.74307998       9.47061001       1.88953996       1.90988180      -0.71750940      -2.78560137
O        4.57695998       7.27767002       0.85264496      -0.42711913       0.80186706       0.84029790
O        6.46505001       4.05264003       9.29560005       0.69939546       1.00094232      -0.30995784
O        9.32842998       4.28363999       1.58984996      -2.07062897       2.06848547       0.79245705
O        1.40992002       9.07577005       1.77516004      -0.34719556       0.00626136       0.16798155
O        9.69367999       2.29062000      10.05470005       0.71200525      -1.35290068      -1.26060510
O        4.02183003       4.32856998       4.33329996      -0.87931835       0.30743583      -0.44607957
O        9.58124003       2.31359997       5.01409003       1.65542357      -3.02722212      -0.40349365
O        1.28916999       8.89890998       4.43455997      -0.69954348       0.95991216      -0.74267529
O        8.85108003       9.63354999       1.69519999       1.12416703      -0.52070237       0.79690626
O        6.42801002       9.23911002       9.31134997      -1.13683818      -1.93537065       0.44336436
O        4.16310004       4.55101998       7.03829003      -0.30998391       0.25576556      -1.46183908
O        8.20930000       7.36269997       3.66769000       1.85976049      -1.56340782      -0.67275443
O        9.57186002       7.19823000       6.17924002       0.68981385       0.26099906       0.31869835
O        6.32875005       9.00109999       4.19827002      -0.06134223       1.35006332       1.59805347
O        4.26336998       4.61425003       1.80748003      -2.41649530      -0.64455099       0.68198345
O        0.80018104       6.34633999       3.53777005      -0.00158245       0.25922342       0.10087767
O        2.15929000       6.25776003       5.95519996       0.71616155       1.08748512       1.42119007
O        6.60018999       9.09325005       6.80064001      -1.68110859      -0.47239642       0.51465093
O        7.08789003       1.37159002       9.93318003      -0.01913473      -0.11945917       0.17753809
O        3.28565003       2.21103995       7.44048997      -0.68134609      -1.55985093       1.45706008
O        3.39195995       6.94740000       3.76773996      -0.15079510       1.05925217      -0.65518083
O        1.35343998       9.27221000       9.36347003      -0.21954659      -2.08568006       0.23934456
O        1.43131004       9.02923002       7.02613999       1.66048774       0.05558288      -3.52228749
O        5.90402999       6.44930999       3.58811995      -0.19509289      -2.04749051       0.51351723
O        1.44782005       3.94747000       1.94323998       1.93855935       0.34896934      -1.59430820
O        1.94665996       1.36484001       9.95987002       1.92705012       0.36625478      -1.35272727
O        2.19519998       6.23454999       0.91804495      -1.13883348      -0.11817320       0.80293791
O        3.87829002       9.59185998       9.29187004       1.35769745      -0.21019767       0.81603332
O        6.61277999       4.10753002       1.71258004      -0.75841014      -0.37088702       0.87087207
O        0.75788802       6.40468004       8.56539998      -0.00976426       0.77930767       0.24753736
O        3.17549995       7.39233999       8.58709003       0.06978344      -1.72278936      -1.16145527
O        3.90860998       9.47575997       6.74349002      -0.81317487       0.19490164       0.46836042
O        8.35091003       2.13206998       7.54895005      -0.32802845      -0.22574212       0.42416934
O        4.63438002       7.11995996       6.21993996      -0.64071338       0.26152256       0.60694404
O        5.65534005       1.26968995       7.45267998       1.44582840      -0.83988633      -0.13921432
O        4.71006004       2.08721995      10.03939999      -2.04361346       0.01074531       0.67635453
O        9.07800996       9.64659005       9.30341000      -0.27364495      -0.94401534      -0.21787106
O        9.14578998       4.51468003       4.28061000      -2.02453168       1.62948662      -0.93904695
96
Lattice="10.10197197 0.0 0.0 0.0 10.10197197 0.0 0.0 0.0 10.10197197" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2761.54998303 stress="-0.08255877937724056 0.0005693418803880227 -0.0014106048238748585 0.0005693418803880227 0.0004541163692906135 -0.008562743683745558 -0.0014106048238748585 -0.008562743683745558 -0.031379371429659554" free_energy=-2761.54998303 pbc="T T T" config_type=quench 
Hf       7.54699001       5.43684000       8.12100002       2.02763621       2.08189047      -0.58352074
Hf       5.41154001       5.35383997       0.40782802       1.40258529       1.75933912       1.12510000
Hf       2.54135996       0.40992802       8.00542002      -1.23501682      -2.01342673       1.16092931
Hf       7.90926996       8.21530001       0.40028498      -1.31632003      -1.76147226      -0.02304594
Hf       0.04142799       8.17998998       8.08782999      -0.64130644       1.06627015       1.74562628
Hf       5.35449003       0.36938305       5.52709000       1.77340402      -0.47273564      -1.62030577
Hf       2.57265001       5.47858003       3.01329004      -1.69983772      -0.39153822       0.23990982
Hf       4.88630000       3.13436996       3.11207996       2.73118025      -1.53352437      -1.15253825
Hf       7.56197002       0.40577995       8.10252998      -2.79329199       0.36863327       1.25406719
Hf       5.44900004       5.39366003       5.51737999      -0.65217306       2.75873741       0.51572858
Hf       7.71938996       0.32412803       3.06292002      -2.59975947       1.63392069       0.63374121
Hf       0.34842802       5.27101997       0.40882802      -1.45136627       0.49594086       1.69223920
Hf       0.21232799       5.56192999       5.49594997      -0.05425683      -0.89668816       1.80837824
Hf       5.07077999       8.25175004       2.90723005       1.29332968       0.26693189       0.98788810
Hf      10.04499998       8.03004004       2.76968998       0.95918588      -0.20787721       2.41254469
Hf       2.40567997       0.34622802       3.13949004      -0.31694851      -1.03394661      -2.25739350
Hf       2.54231005       5.40315002       8.05300001      -1.79394107       0.68753623      -1.07569931
Hf       0.39602801       0.49522796       5.56151005      -3.63138975      -2.91140669      -0.12048165
Hf       7.78366002       3.08359997       0.64469098       3.39399610      -1.88902735       0.47193103
Hf       2.83721005       3.04483002       0.56272803      -0.71301908       0.52433217       0.29059867
Hf      10.01309997       2.95930996       8.11421998      -0.95335915       2.68435937      -0.32478409
Hf       5.04213999       3.13273000       8.03620002       0.12454578      -0.54162428       0.44150325
Hf       2.83075004       2.97107996       5.55546998      -0.30550480       3.96349656       0.32652782
Hf       2.78011996       8.00667004       5.42147005      -0.51410005       0.78108650       0.55907017
Hf       7.95558002       8.22381001       5.67539998       0.02658872      -0.18931896      -2.74195809
Hf       2.93306998       8.04683003       0.46572202      -2.37216052       0.42474384      -0.29168984
Hf       0.37132798       0.35552799       0.41702799       0.42761025       1.84156176       3.60898184
Hf       7.46037004       5.39376004       3.06371000       2.15977733       1.58503141      -1.50266434
Hf       4.99282004       8.10339996       7.87172002       1.21689884      -0.47936756       2.18991874
Hf       7.95856000       3.15153998       5.64391002      -0.87724129      -0.70947692      -1.62063080
Hf      10.08590004       3.12713998       3.18441998      -0.06191531      -0.22403155      -1.91259612
Hf       5.21673005       0.38992804       0.36525902       3.74949773      -0.06648461       3.40707298
O        0.57771703       1.22831999       2.45598001       1.94357168       0.91130738       0.84329486
O        1.50681004       3.92969003       9.29865003       0.34491818       0.63315984       0.20674041
O        6.43948001       9.06367998       1.66545999       1.14793888       0.00856195      -0.53091389
O        4.54176002       2.16483997       4.87853997      -0.48069765      -0.09961113       0.66400433
O        8.88462000       4.54521005       6.74162999       0.60692582       0.86951002       1.22298793
O        7.02939002       1.55810997       4.90231001      -0.46732520      -1.88828837      -0.24245374
O        7.15865000       6.34433004       0.98449000      -0.47394363       0.76024186       0.92697728
O        0.68865001       1.30884998       7.38642997       0.78861099       0.66233155       1.81730393
O        1.63742995       4.15687004       4.42771997      -1.95024548      -0.54789633      -1.26349192
O        5.67723996       1.20649003       2.27524997       0.61375747       1.86510086       1.01078334
O        2.02793996       1.32266998       4.99132000       1.38197461      -0.68927035      -1.14790758
O        6.35170004       4.14192003       6.86924002       0.24753516      -0.84103903       0.82718664
O        9.57571004       7.15784003       1.07825004       0.48730016      -0.29494934      -1.06407097
O        3.25865997       2.13674002       2.60094998      -0.80504429       0.38663985      -1.15704252
O        8.35742000       7.39674005       8.56554002      -0.95555640      -1.02531402       1.67699908
O        6.51383002       4.05743997       4.44983996       0.02627722       0.36993777      -1.98388059
O        9.05587004       9.82946996       4.42986998      -0.92355850      -0.57680931      -1.01672746
O        3.92087000       9.45867001       4.26805002       0.46016009       1.03652072       0.22154942
O        1.09314004       4.02726003       6.75412997       2.24867013      -0.00451622       1.33544918
O        8.34325997       2.22440998       2.50339998      -0.40540613      -0.55291752       0.33335047
O        5.90596002       6.32377000       8.78508002      -1.60671819       0.80441455      -1.28969059
O        8.66026005       9.75966998       6.81059999       3.45053093      -0.58887232      -1.13899450
O        7.07552997       6.53060000       6.23616004      -0.57918775      -2.04881669      -0.11798523
O        9.05407997       4.65836001       9.31515998      -1.19449906      -1.14450946      -1.68825346
O        3.94077997       4.43082997       9.34180999      -0.48971031      -0.32568767      -1.12331416
O        3.73982003       9.53651005       1.74744002       2.29810367      -0.45067475      -0.94904052
O        4.55648001       7.09853003       0.97695696      -0.08777227       0.99735968       1.19079097
O        6.71542002       4.08853000       9.48736001      -2.80300177      -0.63445042      -2.71253820
O        9.01883005       4.54864997       1.73961998       0.56257487      -0.67110448       0.42979794
O        1.54799002       9.14299995       1.75186004      -1.66598070      -1.04652724      -0.16238429
O        9.60274999       2.24514004      10.02660005       0.46486562      -0.62908451      -0.53315705
O        3.86171002       4.57566002       4.31945997       2.00369544      -0.96699394      -0.35574200
O        9.78769003       2.34395005       5.06086996      -1.05184054      -0.13449674       0.16199290
O        1.19651999       8.93187995       4.28381001       1.93457451       1.26843039       0.00763376
O        8.99833002       9.51906000       1.83332002      -0.50904406      -0.15199450      -2.06325212
O        6.41233995       8.93645998       9.23186003      -0.11605252       1.81405643      -0.01581203
O        4.02113005       4.65040996       6.78948000      -1.37599533      -2.32356595       1.10729146
O        8.32517996       7.43560001       3.64655004       0.81930337      -1.39928783       0.16016894
O        9.57854001       7.36107998       6.48690998      -0.23901599      -2.50349016      -4.80663184
O        6.50737001       9.15843001       4.26721004      -1.36645859       0.63165337      -0.79391967
O        4.00634995       4.58603000       1.70057000      -0.59128778      -1.73387306       1.40964586
O        0.81238998       6.35849998       3.71948001       0.19649896       0.85347205      -1.32833326
O        1.82522995       6.42397005       6.14901003       2.75853047       0.42769813       0.80872212
O        6.39369999       8.89188998       6.62415002      -1.56380351       2.03524470       1.67865521
O        7.08635999       1.29909996       9.94368003      -0.67347739       0.45589964       0.43856616
O        3.33713997       2.10950995       7.38722005       0.32680369       0.98742226       0.15810605
O        3.49446000       7.20014001       3.58347999      -2.08585820      -1.12116648       0.21186036
O        1.34461005       9.13276999       9.42029999       2.14061926      -0.63903900      -1.31547192
O        1.29521999       9.15778005       6.78415000       2.03435499       0.47450165      -0.00685194
O        5.91692995       6.45019002       3.66677004      -0.73160544       0.11598082      -0.08131507
O        1.37320004       3.92210001       1.91427005       0.61491839       0.21447804      -1.45072036
O        2.13315998       1.29386996       9.97105001      -0.35820279       0.83016643      -0.33675399
O        1.87618996       6.24202000       1.14388003       2.88087004       2.65152056       0.07760292
O        4.02058000       9.62703998       9.21935995      -1.84234545      -1.53689788      -0.80598367
O        6.49164003       4.05921004       1.81523001      -2.43471532      -0.02608481       1.52786631
O        0.83837801       6.52609997       8.58253002       1.04304564      -2.73703200       1.79965951
O        3.28026001       7.16265998       8.66628002       0.39403867      -0.00095776       0.53953561
O        3.76621002       9.39290001       6.79373000      -0.15170397       1.07054887      -0.89453063
O        8.06579001       2.30513999       7.47340997       2.10996059      -0.74172874       1.37685292
O        4.46130004       7.12248999       6.24539001      -0.30195513      -0.98560302      -1.61609197
O        5.80212003       1.17682003       7.27385996      -0.83715308       1.67775615       2.06660339
O        4.54068002       2.18175996       9.98724004       0.52162122       0.46130381      -0.86763756
O        9.11904000       9.72867996       9.34243995      -1.77109593      -1.17138055      -0.66886096
O        8.99452996       4.60848001       4.24860999      -1.26562028      -0.64315234      -0.35267231
96
Lattice="10.12521361 0.0 0.0 0.0 10.12521361 0.0 0.0 0.0 10.12521361" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2763.71431822 stress="-0.06377950298574224 0.008184070881931071 -0.002626003672366157 0.008184070881931071 0.01068255463711233 -0.00158482833729788 -0.002626003672366157 -0.00158482833729788 -0.002111898248964887" free_energy=-2763.71431822 pbc="T T T" config_type=quench 
Hf       7.60220002       5.57695004       8.17899001      -0.66870784      -1.70558204      -2.28857682
Hf       5.51238003       5.50969999       0.45348635      -2.40621029      -1.43396357      -0.29864694
Hf       2.52229004       0.36278640       8.05471000      -2.24496561      -0.83609617       0.74938943
Hf       7.85345001       8.19536005       0.43995805       0.66182818       1.26097857       0.25301053
Hf      10.06100001       8.00458999       7.87344002       2.62862187       2.45750318       1.96270873
Hf       5.50920001       0.33731997       5.46649003       0.34794826      -0.96158289       0.95209225
Hf       2.59556996       5.47600004       2.83776000      -4.08623797       0.61956567       2.30754015
Hf       5.00753000       3.01178002       3.08232998      -0.71625918      -1.00828671      -0.30189143
Hf       7.67860003       0.34157297       8.15314003      -0.81088034      -0.07169275      -1.85734561
Hf       5.29155996       5.30135995       5.48213997       1.47882961       2.54130110       0.84674288
Hf       7.58070997       0.39078637       3.02310001       0.11195404      -0.05820099       0.48441613
Hf       0.28128643       5.44387000       0.55778637      -0.39079271      -1.40052148       0.79761725
Hf       0.34688638       5.42597004       5.53385996       0.86287692       0.54186650      -0.94940991
Hf       5.06366995       8.06572997       2.94532997      -0.82512741       1.90926426       0.81349506
Hf      10.02209995       8.10598995       2.94219996       0.48122592      -0.84858897       0.26194419
Hf       2.32791004       0.37888640       2.92778996       2.47513089       0.96431502       0.13247226
Hf       2.50247003       5.46113005       8.09321001       0.08507605       0.36380742      -0.56345622
Hf       0.34928636       0.23497300       5.44637002      -1.48779989       2.09221690       0.76996682
Hf       7.76066002       3.05682001       0.64873499       3.69586988      -0.06532144      -0.35267275
Hf       2.86216997       3.27015998       0.49478638      -1.02158922      -2.85803673      -0.20446351
Hf      10.00530000       3.07851996       8.08438001       2.79863994      -1.10288215       1.27539910
Hf       5.03684998       3.11693999       7.99151003       0.81574747      -1.16256260       1.94779076
Hf       2.83138000       3.04093001       5.60290997      -1.14833468      -1.16326810      -1.28666509
Hf       2.79375998       8.23768000       5.42195003       0.98353604      -1.42562567       1.10021435
Hf       7.92423001       8.09098995       5.58942005      -2.74696018       0.05511524      -1.53083342
Hf       2.75566001       8.17557001       0.47013098       0.19421455       0.63194278       0.47991537
Hf       0.37428642       0.35468644       0.46028634      -1.32819574       1.33200123       0.15085329
Hf       7.54186003       5.39953999       2.96392999       1.25185688      -0.27860866       3.18774977
Hf       4.86114999       8.16955999       7.97883002       1.24234954      -0.54732262       0.10603879
Hf       7.98081001       3.15984001       5.72126997      -1.89603356      -2.26836120      -2.83786340
Hf      10.06290001       3.03312003       3.31327000       0.76741280       0.11914119      -2.60823021
Hf       5.41346004       0.31658637       0.42369402      -2.50148360       1.28189027       0.57997572
O        0.70540500       1.37199004       2.41252999      -0.85144581      -0.65514046       0.03797606
O        1.38320999       4.22192004       9.33742005       1.59122834      -1.05515655       0.21839759
O        6.45414002       9.16987004       1.67695003       0.58112989      -1.28272577       0.55120274
O        4.65302004       2.00106004       4.93478003      -1.86649602       2.80875831      -0.23476372
O        9.09656997       4.53994996       6.78945004      -0.00043825      -0.03787391       1.95656542
O        7.26483003       1.32024999       4.82879001      -1.07841458      -0.02453470       1.05541045
O        7.12736001       6.40319997       1.28749999      -0.14039101       0.92236597      -1.95277538
O        0.66374896       1.27450002       7.37875995       1.62855272       1.46082900       1.65229077
O        1.36464004       4.08049004       4.32583997       2.04904270      -0.16805293       0.44744825
O        5.71335995       1.22692003       2.53230995       0.69946001       0.51432459      -0.96627924
O        2.04508001       1.19396003       4.79653999       0.69812390       1.79315383       1.14965160
O        6.44560001       3.97217000       6.68537003      -1.88817380       0.55313837       2.92070905
O        9.51443997       7.29373002       0.99047097       0.76516418      -1.07975774      -0.02537446
O        3.12396000       2.21434999       2.40325995       2.27324208       0.66026358       0.50267666
O        8.30459004       7.36978000       8.43744995      -1.09935410      -0.67439676       1.45469882
O        6.38945995       3.97456998       4.33038001       0.51616333       0.25549690      -1.06923033
O        9.09684001       9.45635000       4.20303004      -0.42861619       0.16887046       0.29945836
O        4.10072002       9.42336003       4.33043003       0.06860066       0.07657317      -1.06199390
O        1.48258005       3.91028004       6.83585997      -1.32524469       0.44073525       0.08621373
O        8.36003996       2.20593999       2.57546999      -1.19322884      -0.50070548      -1.17687915
O        5.82850996       6.34978998       8.72981995       0.25563680       0.57846070       0.36815438
O        9.04303999       9.49173995       6.70434002      -3.14118662       0.37371228       0.92159583
O        7.03044005       6.29986002       6.24570005       0.56546356       0.75535496      -0.11161869
O        8.95787996       4.69709004       9.56644995      -2.02844611      -0.63883597      -2.12859161
O        3.98161996       4.52076997       9.30201997      -0.54575731       0.03514876      -0.13051778
O        3.74489004       9.53293003       1.74744997       1.67471326      -0.39456269      -0.78345255
O        4.63206996       7.15801996       1.02071003      -0.86419962       1.17309297       0.71844606
O        6.59130001       3.98943005       9.39632004      -0.38007926       0.34868504      -1.07991650
O        9.17670000       4.49709003       1.94085997      -1.84275562       0.00172197      -0.59348733
O        1.36710999       9.12411005       1.76523004      -0.51476387      -0.60065088      -0.53332199
O        9.75579995       2.28067004       9.99163005      -1.78558489      -0.53816631      -0.37732240
O        3.93401000       4.60367998       4.11056000      -0.75317721      -1.62019618       1.88725555
O        9.68572001       2.08228005       5.17960000       0.31706122       1.16456672      -1.78823546
O        1.39743996       9.03123005       4.20463002      -1.11091954      -0.04707212      -0.15472535
O        8.97841005       9.54045002       1.77088001      -1.57911340       0.24988383      -1.07704331
O        6.41967005       9.10804002       9.27875000      -0.45947507       0.06545134       0.13134392
O        3.87131001       4.46461999       6.81497995       1.79032802      -0.94395829      -1.22431976
O        8.35108998       7.09356002       3.73165001      -0.62459230       0.56534688      -0.20339862
O        9.60964998       7.20598999       6.08550995       1.30791002      -1.30532880      -0.19998436
O        6.52622000       9.10290998       4.27313003      -0.10978525      -0.44249315      -0.98361944
O        3.85162002       4.65334000       1.66149996       2.81290652      -1.04086573      -1.28490150
O        0.49480501       6.25718001       3.48248004       2.02824238      -0.02951313       0.91462059
O        2.11287004       6.40310996       6.20554001      -1.58724450      -0.10852469      -1.00350538
O        6.35069001       9.04052995       6.78348001       2.42129290       0.57242846       0.29544099
O        7.22899002       1.25242999       0.01238638      -0.36954033       0.05188087      -0.28079374
O        3.38567004       1.93831004       7.40305995       0.42675235       2.41151586      -0.84144758
O        3.06719998       7.31318998       3.53152000       1.97973287      -1.17080097      -0.56118185
O        1.33476995       9.08224998       9.43182997      -0.23251608      -0.23703682      -1.48917865
O        1.29027997       9.25071997       6.77685002       3.21451013      -2.62470335       0.39617610
O        5.85547998       6.44313999       3.71007004      -0.82952217      -0.41512072      -0.08096381
O        1.35155999       3.92658001       1.68240003       0.10991409       1.51672638       0.90215858
O        2.07467996       1.28066000       0.05488635       0.46357114       0.83266411      -1.40683235
O        1.89068002       6.46284001       1.14379000       1.46883988       0.86301589      -0.49252746
O        3.91679004       9.59302003       9.29519001       1.18763807      -0.17773975       0.36483333
O        6.35442003       4.05099003       1.80703999      -0.18714235      -0.21504012      -0.41913908
O        0.75338697       6.32052001       8.45836996      -1.53852109       0.70595601       0.63113295
O        3.08408002       7.32091005       8.75163999       1.49208419      -1.16554631      -0.54944173
O        3.85670004       9.44107004       6.75759996      -1.31352620       1.80269277       0.64244730
O        8.45430995       2.06947996       7.40107005      -1.10964709       0.38323359       1.25582938
O        4.51379998       7.21548997       6.21548995       0.09502499      -1.76094057      -0.47254153
O        5.97153002       1.40335005       7.49199001      -0.14510647      -0.52126578       0.01206917
O        4.60965001       2.15213005      10.00439997       0.33911297      -0.03816138      -0.19163180
O        9.04521003       9.53394002       9.30030000       0.22100496      -0.04406289       0.50333761
O        8.78729998       4.39056995       4.34844997       1.27841687       0.47847753       0.57411906
96
Lattice="10.14989622 0.0 0.0 0.0 10.14989622 0.0 0.0 0.0 10.14989622" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2763.21151583 stress="-0.05162434184609468 0.005635200253697274 -0.0014799767885865284 0.005635200253697274 0.012521177970992399 0.004939469817034544 -0.0014799767885865284 0.004939469817034544 -0.0021547577559059587" free_energy=-2763.21151583 pbc="T T T" config_type=quench 
Hf       7.62699995       5.38428000       8.22851001       0.04135627       1.73965069      -1.17016071
Hf       5.46702997       5.39530005       0.34210377      -1.99365702       0.83479007       1.63814229
Hf       2.49859001       0.42970377       8.03949996      -0.54197752       0.50987330      -0.13124218
Hf       7.88516997       8.20490997       0.54503704       0.53719844      -1.21059058      -1.75954947
Hf       0.00820376       8.06197000       8.05036999      -1.83837468       0.65605219       0.37430958
Hf       5.20405002       0.42349102       5.53516004       2.16553570       0.09278911       1.31146779
Hf       2.52416003       5.47872996       2.87752004       1.75837606       1.71888400       3.01860710
Hf       5.02134996       3.07096001       3.01249001       1.52878087       2.03852527       1.03748856
Hf       7.53809996       0.29108898       8.21945000      -0.55798651      -1.33006049      -0.95183441
Hf       5.45337004       5.55001004       5.54636004      -1.13369186      -3.85830773      -1.24197083
Hf       7.46824005       0.21020374       3.12190000       2.01578499       1.16312799      -1.60074419
Hf       0.41720377       5.51064002       0.52030378      -1.47127176       0.55107242      -0.77145621
Hf       0.29620381       5.48248004       5.49160003      -0.64692926      -0.30214782       0.25978408
Hf       5.03376003       8.13297005       2.86756005      -0.08946659      -1.33414698       0.07614827
Hf      10.08429998       8.14993002       3.01723001       0.59867263      -0.25202907       0.03460542
Hf       2.55272001       0.28160380       2.92638002      -1.19286384       1.14577864      -0.62644498
Hf       2.51566000       5.39079999       8.01720997       0.05978709      -0.89354417      -0.15477811
Hf       0.28330380       0.24764803       5.56108998      -1.92847478       1.96577170       0.46994623
Hf       7.90020999       3.04578005       0.64856497       0.41889159      -1.26519986      -1.03158404
Hf       2.85296998       3.01375997       0.57750382      -0.56595502       1.62856318      -2.67528657
Hf      10.01579995       3.12964001       8.25418995       2.02933627      -0.51020272      -2.26669977
Hf       5.08082003       3.00836002       7.94147997      -2.26108978       1.74027071       1.32249865
Hf       2.65331005       3.03766003       5.40637998       1.82395249       0.69863760       1.95542971
Hf       2.91428002       8.16407004       5.46578001      -1.61385606      -0.49349482       0.70454198
Hf       7.79691003       8.12686001       5.59845996       0.93171377       1.65582862       0.39397147
Hf       2.78205001       8.28665998       0.26357098       2.59272168       1.09136672       0.38326703
Hf       0.35360381       0.46060381       0.48420374      -1.73204897      -0.06051409      -0.14862836
Hf       7.64058995       5.44502003       2.96724999      -1.86105567      -0.04233277       0.71820243
Hf       4.97489997       8.04383995       8.00923997       1.44565403       2.61980032       1.51937670
Hf       7.86744003       2.94918998       5.69379002       0.84981482       0.39078359      -2.05729233
Hf      10.08639999       3.06994999       3.03632998      -0.63357264      -0.63727578       1.24980937
Hf       5.23366995       0.52710380       0.47390901       0.87225060      -1.08026996      -0.61758973
O        1.05341002       1.65824995       2.19727004       0.84472115      -1.73763116      -1.11976788
O        1.33163999       4.14872999       9.37067001       1.70431261      -1.24263029       0.68380282
O        6.50776004       9.01394003       1.78680001       0.39080731       0.82948637      -0.00558743
O        4.41647999       2.09711005       4.76800002       1.07625760       0.43758153      -0.18490368
O        9.11796003       4.45604002       6.92521004      -1.61400936       0.18092717      -0.33026200
O        7.12599996       1.25954995       4.85027001      -1.91799323       0.20042785       0.91486058
O        7.22687998       6.19752998       0.99200204      -0.17346563       0.91919679       0.48360446
O        0.77772900       1.32957997       7.47190000      -0.79933203       1.38237197      -0.43094072
O        1.32995004       4.04730004       4.31238996       0.40540415       0.41786081      -1.00334822
O        5.84653997       1.30507000       2.32633003       1.45973657      -0.44013481       0.86344146
O        1.98572996       1.35755999       4.57292998      -0.36183309       0.95267855       1.49657785
O        6.38539999       3.94357003       6.72373998       1.27672852       0.94263558       0.29236884
O        9.62607002       7.20059002       1.13833999       0.56752633      -0.66261700      -0.24354561
O        3.67982995       2.01536999       2.01741002      -2.27012442      -1.38723276       1.12288643
O        8.40768998       7.22632001       8.78780004      -0.69858684      -0.95388681      -0.81298287
O        6.53080000       4.09132999       4.25112996       0.08628726      -0.78471095      -0.19777815
O        9.03648996       9.41840000       4.33170004       0.23104091       0.43082659       0.16049123
O        4.02246000       9.75559001       4.14790998      -0.02081174      -1.86306506       0.32988631
O        1.34824005       3.94745003       6.80724998       0.29306755       0.68917654      -0.05073098
O        8.63711996       1.76895000       2.32377997      -1.23369276       1.62894012      -1.04936486
O        5.82478002       6.52321001       8.85841003       2.15426560      -2.64748224      -0.90082772
O        8.86883001       9.55357002       6.81546997      -0.41423821      -0.37211106       0.21753338
O        7.06559996       6.42318999       6.28925003       0.77903523      -0.48040302       0.47165919
O        8.95864005       4.68900998       9.49975000       0.41578255      -1.60681289       0.76940801
O        3.92801004       4.58970999       9.24794995      -0.10258567      -1.33967887       1.52767353
O        3.94718999       9.47574996       1.65921003      -1.13571166       0.45520074       0.12262413
O        4.74986003       7.24010002       1.04100005      -0.63843723      -0.97172674       0.31435852
O        6.67272001       3.83080996       9.27712999      -1.07692896       1.09165440      -0.32714511
O        8.98862000       4.41676002       1.87180001       2.13262597      -0.88427631      -1.78678408
O        1.43028998       9.24113998       1.52375997       0.41679630       0.50120437       3.81339726
O        9.60611005       2.22514003       9.96728000      -0.21747190      -0.65324051       0.46229160
O        3.87751004       4.57283995       4.27331002      -1.45536168      -1.16012417      -0.57264384
O        9.51911001       1.96251999       4.68644997       0.81791015       0.68914946       1.55989988
O        1.38928004       9.25782001       4.34667002       0.35339596      -1.97199441      -1.90634424
O        8.99259003       9.41067004       1.89095003      -0.92897319       1.21234900      -1.45549168
O        6.30714003       9.13344004       9.30144001      -0.15516815       0.15619795       1.80672606
O        4.01223997       4.51310000       6.87433003      -0.19767580      -0.09497676      -1.60348643
O        8.44587998       7.14894999       3.54801000      -1.71064585      -0.05368772       0.88300909
O        9.65577004       7.34956005       6.06888999       0.23982238      -1.66615437       0.37347939
O        6.44618995       8.99561998       4.27977997      -1.31921100       0.15819403       0.60940783
O        3.95250996       4.60182998       1.69016001       1.54667161      -0.90390757       0.00015443
O        0.65778798       6.33723001       3.57601996       1.43846712      -0.20194743      -0.09118143
O        2.00250002       6.44459997       6.12967996       0.05655944       0.39738288       0.23140362
O        6.30865003       9.04454999       6.89845999       2.75724928       0.76529892      -2.32075828
O        7.07197998       1.22280002      10.09119998       0.33033577       0.86985351      -0.11538472
O        3.40654004       1.99801996       7.20596003      -0.62217665       0.50179082      -0.49186500
O        3.15968005       7.32885000       3.66235001       0.96564707       0.45163642      -0.36422868
O        1.29081995       9.19713003       9.40318997      -0.34815312      -0.81914308      -2.14721225
O        1.32032002       9.21554001       6.89199999       2.17588811      -1.30722854      -0.91895374
O        5.70008996       6.35141002       3.66141997       1.10865558       0.98095128      -0.51609921
O        1.59558003       4.18963996       1.79276003      -3.48935999      -0.64783109      -1.39467000
O        1.96817003       1.41168999       9.89487998      -0.17927199      -0.11142359      -0.18373302
O        2.12227002       6.74346996       1.06478004      -2.16412479      -4.47793229       1.45918366
O        3.83409001       9.71204005       9.29452996       1.24355015      -0.88697022       0.02546467
O        6.42014004       3.87201996       1.65896004      -1.02826891       0.76830058       0.95811705
O        0.60978201       6.20991996       8.60538002       1.41463966       2.31062234       0.21859674
O        3.40549998       7.12557001       8.71626002      -3.12265069       0.11953716       0.05786000
O        3.90936996       9.56829001       6.78404996      -1.48506846      -0.75828882      -1.24575827
O        8.37339003       1.94049005       7.41371998       0.49975032       1.97645240      -0.00289545
O        4.52890998       7.10661000       6.21566998      -0.96914556       1.73794283      -0.28971371
O        5.84783997       1.32395997       7.46930000       0.75454694      -1.12688199      -1.14632344
O        4.39564996       2.09572002       9.72768997       1.11902519       0.42653893       0.34207851
O        9.01352003       9.45519002       9.36562998       0.53310440       1.24602594       1.03575985
O        8.93005997       4.51684998       4.23170001       0.65330848      -0.58371057       2.34037152
96
Lattice="10.16034778 0.0 0.0 0.0 10.16034778 0.0 0.0 0.0 10.16034778" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2764.49085465 stress="-0.04720437534673082 -0.0007915651455248099 0.003608497530761123 -0.0007915651455248099 0.033145409170609215 0.003813248009416966 0.003608497530761123 0.003813248009416966 0.011313090132940231" free_energy=-2764.49085465 pbc="T T T" config_type=quench 
Hf       7.45003996       5.37866997       8.16669003       0.63143646      -0.97203982      -0.37577101
Hf       5.35121996       5.47147002       0.49795224      -1.05820373      -0.42801773       0.50354057
Hf       2.43350002       0.33745218       8.03825998      -0.23807012       0.75260132       0.60642710
Hf       7.83246000       8.20841004       0.55924698       0.37437866      -0.19794728      -1.37894928
Hf       9.91530000       8.18295004       7.99598999       1.77910139      -0.49113183       0.91071826
Hf       5.38911999       0.40143300       5.65188995      -0.82498426       0.52092078      -1.05587622
Hf       2.48195004       5.49797003       3.00025997       1.95184073      -2.16385643      -0.36474685
Hf       5.14721999       3.09642004       2.97604004      -2.35747432      -0.95565089       1.16096893
Hf       7.52185004       0.36748403       8.15194005      -0.36854321      -1.84180087      -0.35746925
Hf       5.23715004       5.27385999       5.61620996       2.01727533       1.66870775      -2.25697875
Hf       7.61493001       0.37775218       3.09303004      -1.38405511       0.64990724      -1.28004922
Hf       0.29315225       5.51388998       0.41115219       0.71549528      -1.20583060      -0.61388001
Hf       0.16475217       5.50428997       5.57274999       1.09816369      -2.48608446      -0.90188009
Hf       5.03983995       8.24609995       3.03337996       0.02280025      -1.64374712      -0.19137410
Hf       0.04955222       8.13412997       2.92889998      -0.90899255       0.45978489       1.02601341
Hf       2.61665004       0.52595223       2.94999002      -0.83136253      -0.91124302       0.56668777
Hf       2.46254002       5.52396000       7.98418001       2.20955030      -1.39961623       0.59576457
Hf       0.30775226       0.28482696       5.53496000      -0.79924357       0.50853723      -0.57146890
Hf       8.07222999       2.85457999       0.53438004      -0.56421172       1.46378804      -0.48963444
Hf       2.76416996       3.14628002       0.47295220       0.77622658      -0.34512773      -1.54613784
Hf      10.10959999       3.12689001       8.06935999       0.44935004      -1.76624473       1.28077564
Hf       5.07804997       3.09901001       8.15401997      -1.84790667      -0.13229835       0.31654449
Hf       2.69531999       3.00696996       5.59854000       1.65381822       0.65332676      -1.03184393
Hf       2.86676997       8.10676999       5.44267996      -1.16913606       1.40529361       0.57160334
Hf       7.88776003       8.07938998       5.47080004      -2.09999409      -0.29706580      -0.80732498
Hf       2.80104999       8.27060996       0.38361704       1.92387526      -1.38394271       0.32967304
Hf       0.34175224       0.32415218       0.51125224       0.92005069       0.16239396      -0.97639890
Hf       7.63583004       5.22955996       2.88051001      -1.02478667       2.73195867       2.28152062
Hf       5.09523996       8.04062998       7.93904998      -0.88436459       0.68906171       0.84331300
Hf       7.93259003       3.03071002       5.49063995       0.28235960      -0.07019937       1.77998872
Hf       0.01795222       3.09804000       3.05311999       2.38358388      -0.61860258      -0.49975739
Hf       5.28952003       0.34595222       0.42847700       0.24621737       1.38371652      -0.96136068
O        1.01185004       1.43454997       2.08172998      -1.18137184      -0.24346501       1.87186815
O        1.47380000       3.94447003       9.15655002      -0.06506112       0.98751174       1.18271366
O        6.40259995       9.13438004       1.69462002       1.84285573      -0.22268012       0.70189735
O        4.70049998       2.24728005       4.85449997      -1.12398004      -1.23010269       0.87966847
O        9.02005002       4.36696005       6.94553002      -0.86587528       1.55050958      -1.63047321
O        7.14365000       1.31141996       4.88614996      -0.23811600      -0.51965446       0.42253912
O        7.18527999       6.40301998       1.12297000      -0.78264080      -0.79735210       0.42077109
O        0.53026601       1.25760995       7.42729002       1.35999315      -0.64101584      -0.32757799
O        1.38257004       3.99473997       4.17104995       1.55255121       1.27203820       1.30974450
O        5.86082003       1.32935999       2.49180995       0.32986018      -0.21482450      -0.50588678
O        1.89816999       1.37086003       4.73314000       0.90628145       0.06716313       0.72680198
O        6.32530998       3.94419001       6.74988003       1.32891756       0.04196022       1.14225852
O        9.60944996       7.12781997       1.18285001       0.23317037       0.94188191      -0.53862734
O        3.31198005       2.18755001       2.19563002       1.44523741       0.16045984       1.44416859
O        8.32140998       6.99422003       8.85806004       0.85216202       1.92022397      -0.26143107
O        6.59902995       4.02617995       4.33084001      -0.31649929       0.11146184      -1.56569466
O        8.93611000       9.52663002       4.18180000       2.29009614      -1.08075031       1.34323531
O        4.06033000       9.75898001       4.33100999      -1.33817316      -1.13746552      -1.36635750
O        1.25864996       3.88565005       6.70455004      -0.31966756       2.05542371      -0.43924692
O        8.64997998       2.03009002       2.53689995      -3.09202071      -1.62718632      -0.95242441
O        5.70337995       6.30036003       8.90124995       2.35826525       0.99573789      -2.30185779
O        8.81392999       9.50259003       6.72490996       0.64550273      -0.39867742       0.64705300
O        7.01944005       6.37257998       6.21481996       0.29250345       0.12079247       1.40084762
O        8.99085995       4.40087001       9.46277000      -0.25260209       0.01680677      -0.34079801
O        3.92565002       4.59471003       9.26167000      -0.65134504      -1.13259686       1.77500248
O        3.96386999       9.77320002       1.68085001      -1.37281554      -1.99613978       0.89367228
O        4.60666003       7.25800004       1.01686996      -0.15024100       0.52085029       0.85546354
O        6.51625004       3.96406995       9.43014004       0.67638638       0.20440923      -0.88082001
O        9.03332004       4.28686999       1.81268001       1.41446180       1.26604971      -1.23507942
O        1.50108003       9.06699997       1.77726002       0.32090273       0.46214307      -0.85802139
O        9.82905999       2.06624002      10.07600003      -2.72218244       0.89770005      -0.75774147
O        3.75515003       4.46786998       4.51240004      -0.30880426       0.90242759      -2.82828340
O        9.69815000       2.08679004       4.98298000      -0.88686367      -0.03069996      -0.03679804
O        1.47904995       9.15582000       4.19970995      -1.86178196      -0.26627799       0.34010730
O        9.02546995       9.69746997       1.71107999      -1.03601956      -1.93125449       0.11493955
O        6.34614997       9.20548002       9.23236004      -0.15118275      -1.69266491       2.00647825
O        3.96960998       4.46156000       6.86543000      -1.16127303      -0.31502257       0.79965581
O        8.55955004       7.01141002       3.65246001      -0.72112092       0.61029307       0.42254582
O        9.57604995       7.17491003       6.17688996      -0.49013331       0.50447708       0.67214990
O        6.28657000       9.05962996       4.38468000       2.20492620       0.07373022      -0.92465549
O        3.91384003       4.48652997       1.75133000       1.74445643       0.66140861       0.26824359
O        0.85100401       6.38447003       3.47129003      -1.35306680       0.80662259       1.07790807
O        1.89006996       6.46399995       6.11792001       0.40458004      -0.94719303      -0.20832473
O        6.43810000       9.11341000       6.78911004       0.94265394       0.04397886      -0.28637533
O        7.12570997       1.19721999       0.04225221       0.63559638       0.05709217      -0.81396420
O        3.15057998       2.18978996       7.43096004       0.43289806      -1.75783157       0.15590793
O        3.30990002       7.27083002       3.60604998       0.43589458       0.08946696      -0.29229784
O        1.35339998       9.00651003       9.36375000      -1.39269635       0.54465878      -1.13849461
O        1.28834998       9.05471001       6.72473997       0.34938686       0.24422376       1.07437925
O        5.88142003       6.33287995       3.67612996      -0.39947617       0.66490467      -1.11488561
O        1.37949003       4.12910996       1.69045997      -1.09024485       0.82459397      -0.66379973
O        1.91651003       1.41775004       9.92696998       2.01910283      -1.57569520      -1.36825680
O        2.17256999       6.42679997       0.87927203      -1.87273514      -0.49471224       0.37160401
O        3.86854002       9.60097004       9.28755003       0.67122807       0.07495784       0.06260876
O        6.53935000       3.78792000       1.71529003      -0.13540005       1.79495611       0.32269348
O        0.76401700       6.24231000       8.52589002      -2.44407106       2.13487492       1.25970136
O        3.46693002       7.14872997       8.60889001      -2.41283175       0.34453563       0.17573280
O        3.74814996       9.45226999       6.77895996       0.54799784       0.69551703       0.20245824
O        8.13090996       2.01343995       7.53240004       1.70740658       2.87337012      -0.78058806
O        4.50444998       7.17257000       6.09500995       0.81645369      -0.97249984       0.38395262
O        5.66380997       1.22514002       7.54120998       0.27946519       0.35408444       0.19058896
O        4.59549004       2.20329001      10.01899997      -0.24169436      -0.69366915      -0.11213216
O        9.03264997       9.51148003       9.31484997      -0.34315895      -0.44608193       0.02687347
O        9.08112996       4.39906004       4.28608998      -1.34024191       0.73266482       0.47202149
96
Lattice="10.08006721 0.0 0.0 0.0 10.08006721 0.0 0.0 0.0 10.08006721" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2765.03014502 stress="-0.09835231956594034 -0.005016797864636523 0.002469848067077724 -0.005016797864636523 -0.01663368189500422 0.0004322748884290798 0.002469848067077724 0.0004322748884290798 -0.02112771638316494" free_energy=-2765.03014502 pbc="T T T" config_type=quench 
Hf       7.49252001       5.39826004       8.10416004       1.79581555      -1.17915770      -2.29596232
Hf       5.33435998       5.38447998       0.45933284       0.95620582      -2.26902501       0.55159655
Hf       2.57531000       0.41653277       8.11947005       0.21194360      -2.48868703      -1.08081027
Hf       7.82302001       8.15420999       0.42609301       0.24928519       0.94824377       0.34358041
Hf       9.98135997       8.11625995       8.04175001       2.17967110       0.41121604      -0.33535286
Hf       5.30965998       0.35700796       5.53065003      -0.41244158      -0.35446848      -0.38263762
Hf       2.41024003       5.48209999       2.97678003       3.23093959      -2.84070554       0.30917756
Hf       5.12156996       3.03299999       3.14214000      -0.80334323       0.80629051      -1.63247770
Hf       7.52348002       0.26905605       8.07807000      -0.78069116       2.75303007       0.80443540
Hf       5.42579999       5.41831000       5.39895002       0.19093894       0.85495321       3.20859751
Hf       7.70867999       0.38363274       3.05044002      -2.03805266       1.20746134       0.03212990
Hf       0.33883279       5.59639999       0.47243279      -1.04406077      -2.73982886      -1.60650906
Hf       0.40413278       5.34148003       5.65948004      -3.01834455      -0.57223476      -1.83027736
Hf       4.96831997       8.12679997       2.78715995       1.27088958      -0.01432010       3.04838912
Hf      10.02029997       8.06797995       2.90532001       0.67346339       2.30911151       0.91813995
Hf       2.48021999       0.37383280       3.10528002      -1.12380655       0.86594511      -1.49480499
Hf       2.61862002       5.42225000       7.98403003      -0.47708195      -2.02354105       0.15344625
Hf       0.35353275       0.48820296       5.72333999      -2.01912190      -0.61478405      -1.46031931
Hf       7.92814997       3.06473003       0.63877900      -1.09435951       2.02573455      -1.02136502
Hf       2.82617999       3.07821998       0.49993283       0.75667169       0.50177438       1.51584779
Hf       0.00853278       3.07756004       8.15877001      -0.52773929       1.63260887       0.36117505
Hf       5.05610002       2.97951001       8.15314997       0.11427735       1.63629635      -0.83726933
Hf       2.82392004       3.02325005       5.47300999       0.14089310       1.99461478       2.15053355
Hf       2.68864000       8.04624995       5.30761998       1.03225520       0.15890236       2.88152503
Hf       7.82789997       8.21790997       5.57456001      -0.30729219      -1.65910983      -1.35512760
Hf       2.83899005       8.13019998       0.45318198      -1.01732595       1.27424606      -0.81963652
Hf       0.36293282       0.46853281       0.47033281      -0.53126009      -0.46707815       1.08151691
Hf       7.54716002       5.53471996       2.91091999       0.01911484      -1.43974708       1.62703881
Hf       5.03944997       7.99143999       7.99017998      -0.44088522       1.31207203      -1.13559423
Hf       7.96466995       3.13309002       5.64924999      -0.40386139       0.12407454      -0.80909160
Hf       0.01453284       3.20368002       3.03250002       0.14541785      -1.18528284       0.37609624
Hf       5.41987997       0.43843283       0.60038997      -1.19426314       0.31671144      -1.73145534
O        0.68449503       1.31399996       2.49396003       0.83791152       0.35038144      -0.35124471
O        1.54584000       4.01777004       9.26750997      -0.50437728       0.10615193       0.35955723
O        6.43235005       9.12087997       1.75809002       1.18739446      -0.39867112      -0.67555751
O        4.41271998       2.05545997       4.78388005       1.29743139      -0.83983277       1.48177903
O        9.20575998       4.39444995       6.86851002      -1.81527295       1.01942171       0.02185010
O        7.05720001       1.60516996       4.76421998      -1.02931631      -1.94487858       0.59372237
O        7.11789995       6.41428999       1.05038000      -0.13986640      -0.43027011       0.59594207
O        0.62700498       1.37027002       7.55446000       2.08123461      -1.63794193      -0.06102841
O        1.45678996       4.01113000       4.32408998       0.56973184       0.62502061      -0.87899070
O        5.72974003       1.28878004       2.37739000       0.91059338       0.38090876       0.62464524
O        1.97051000       1.28999005       5.03096003       1.51246042       0.62475720      -0.24851448
O        6.47058001       4.09811997       6.85418997       0.27415076      -0.84260191      -0.99276411
O        9.62123001       7.37467999       0.92734401       1.09943777      -1.30781431       1.20137160
O        3.23929996       2.13485995       2.57979997       0.32807210       1.32057251      -0.67745305
O        8.33286003       7.29036002       8.66110996      -0.76467255      -0.95117284      -0.12877366
O        6.55186003       4.08761997       4.28791997      -0.08256720       0.22196945      -0.62823922
O        8.98825995       9.66149998       4.28732001       0.89782398      -1.28924210       0.95016069
O        3.87888002       9.31330996       4.27687000       1.68554388       2.08099903      -1.28074495
O        1.41588001       3.95813001       6.81580004       1.07639010      -0.33899398      -0.13513214
O        8.42574997       2.20887003       2.46757001      -1.24227689      -0.12834289      -0.64729919
O        5.95024997       6.31981003       8.63844997      -3.01081528       2.13910048       1.09744088
O        8.84981003       9.51952999       6.90773005       0.08188091      -0.70178095      -1.98426559
O        7.00970001       6.42263004       6.10127004       1.47076066       1.39208742       0.93015317
O        8.81245995       4.54130998       9.31904996       0.91864600      -0.52454358       1.43563400
O        3.89308999       4.54005995       9.43211001      -0.63053733      -0.15785891      -0.91111885
O        3.65234996       9.62634998       1.61223004       2.76872687      -1.27178962       0.95033394
O        4.61701996       7.12215001       0.98442098      -1.43836131       2.26509472       0.34922035
O        6.37372004       4.01585997       9.24348997       1.67022138       0.26665057       1.98311968
O        9.08417996       4.65165003       1.78400003       0.02353954      -0.13705668      -0.02924070
O        1.38548004       9.14969999       1.66529998       0.15745282      -1.52997562       0.58530553
O        9.60382002       2.27505000      10.06609997       1.72796116      -0.94204534      -0.25949339
O        3.94666000       4.61411004       4.48421003      -3.10487997      -1.77102121      -3.32674997
O        9.66018997       2.20533001       4.96887004      -0.11446634       0.02737629       0.09974617
O        1.37820001       9.14032996       4.25220005      -2.21499605      -1.02551750      -0.81435678
O        8.93899997       9.55440995       1.67201996      -1.02385639      -0.11246867       0.91521711
O        6.46191004       9.01841004       9.29647998      -1.23379905       0.84132438      -0.03378950
O        4.09203000       4.42598000       6.85773997      -0.95091114      -0.45056211       0.58778076
O        8.31059004       7.25280996       3.63599999       0.81455162       0.40451181      -0.82035453
O        9.49206000       7.17986001       6.08892004       0.88456341       0.12478825       0.96271362
O        6.35639996       9.17931996       4.22359997       0.41980373       0.17588991       0.48698167
O        4.06700996       4.50790998       1.84200003      -0.63748369      -0.61462596       0.55743680
O        0.87952397       6.43606001       3.65874002      -1.73920104       0.78358015       0.66533796
O        1.92229996       6.30148003       6.23292005       2.22510613       2.03944968      -0.15271668
O        6.32478000       9.06767999       6.78227998       2.17033914       0.14776052      -0.54302250
O        7.07687005       1.49080999      10.03469995      -0.43939220      -2.53519067      -0.68781229
O        3.27135003       2.09309995       7.60162998       0.20797287       2.20270648      -1.14274074
O        3.29305000       7.22922996       3.36262998      -0.92805090      -0.73091713       0.46183433
O        1.40057000       9.29331000       9.18542002      -1.77324632      -3.16370847       1.76128158
O        1.37955004       9.13214001       6.76681998       0.72326007      -0.95338366      -0.07014607
O        5.86889001       6.47709002       3.66113998      -0.58722439       0.61786789      -1.53169692
O        1.40581002       4.08109998       1.66768997      -0.67306008      -0.50385205       1.26249076
O        2.17736004       1.23953004       0.06123278      -0.20433238       1.45062302      -0.84537314
O        2.00659997       6.31195997       1.20090998       0.95013005       2.46471479      -1.34848820
O        3.95794000       9.39997001       9.31494999       1.39886241       0.49281500      -0.48022063
O        6.43850000       4.01412005       1.75412997       0.24769255       0.76281112       0.20808907
O        0.72507899       6.28317997       8.67703001       0.64269107       1.47124714      -0.41710276
O        3.36335998       7.16838002       8.53144995      -1.66615467      -0.44261752       1.60873669
O        3.84418997       9.53961997       6.69470002      -0.50734320       0.13049461       0.59623827
O        8.33404998       2.11709001       7.48268005      -0.70345383      -0.51958196      -0.06281473
O        4.40859995       7.14261003       6.06077004       0.43325562      -0.20417438       0.36240153
O        5.75543997       1.26235000       7.52641000       0.55209697      -0.30138241      -1.02410652
O        4.63537001       2.18358004      10.06300004      -0.89586384      -0.06481649      -0.24874062
O        8.99556004       9.61277999       9.32094995       0.50019882      -0.19276327       0.02848385
O        8.97317997       4.50054004       4.27374004      -0.42596270       0.74500340       0.18055233
96
Lattice="10.0534099 0.0 0.0 0.0 10.0534099 0.0 0.0 0.0 10.0534099" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2766.63015423 stress="-0.09866424277934391 0.0058675062274382685 0.0017441041853455063 0.0058675062274382685 -0.018236468015249672 0.004476359701478426 0.0017441041853455063 0.004476359701478426 -0.03703083861651616" free_energy=-2766.63015423 pbc="T T T" config_type=quench 
Hf       7.64029998       5.32283005       8.11119003      -1.76006233       2.61539032      -1.53532988
Hf       5.30430996       5.33084000       0.41289013       0.99386339       0.56533344       1.51307937
Hf       2.50713002       0.44779014       8.04678005      -0.78145991      -3.03971531       1.67350409
Hf       7.85551000       8.14159999       0.45769003       0.68799780      -0.70626752       0.98722783
Hf       0.06079005       8.05969999       7.99676001      -1.43259723       1.49734752       0.42352804
Hf       5.42859996       0.35847504       5.54242005      -0.04535601       0.32769104       0.63953745
Hf       2.53254001       5.43556999       2.96239004      -0.00753137       1.00480493       2.24835634
Hf       4.99963001       3.01336998       3.14341998       0.17401387       2.00515645      -0.51905903
Hf       7.51975004       0.46840103       8.13818997       1.00200961      -1.12740838      -0.96018842
Hf       5.39802996       5.45110000       5.55625002      -0.26044898       0.86361633       0.09309390
Hf       7.52445001       0.43379006       3.06518002      -0.27071720      -1.35705156       0.10987876
Hf       0.31689012       5.46590998       0.49229015      -0.97638593       0.60162301       1.57951250
Hf       0.47719013       5.43398005       5.42121996      -0.89704206       1.93635748       0.35897172
Hf       5.08876002       8.08512003       2.86436004      -0.21571352      -0.59550584       3.34070174
Hf      10.03480003       8.23696995       3.05552000       0.17170644      -0.95186624      -0.29886912
Hf       2.53171000       0.44119007       3.03017003      -0.96550390      -1.06261361       0.98818624
Hf       2.41768000       5.30536999       7.98795996       1.54682076       1.16603310       0.65400010
Hf       0.30209009       0.53121102       5.50379002       0.93591948      -2.46849259       1.17912561
Hf       7.87624999       3.17388996       0.47988404      -0.50954061      -2.63012302       2.56550771
Hf       2.74656997       3.09469000       0.55239014       0.11576503      -0.80393730       0.45220142
Hf      10.04470003       3.06042003       8.02641998       0.25170601      -1.27485598      -0.37739224
Hf       4.98973997       2.95689997       8.12141003       0.73459288       0.87338837      -1.40240447
Hf       2.86332997       3.14921004       5.58801005       1.30163195      -0.57890002      -1.91863408
Hf       2.88578999       8.15864997       5.60237004       1.16107302      -0.54020069      -0.44344429
Hf       7.90427005       8.20600002       5.47381005      -0.36961366      -0.74986489       1.59854172
Hf       2.85752000       8.03605004       0.60160198      -1.34529185       2.53030408      -1.39715118
Hf       0.22819009       0.35399011       0.42449015       1.19381829      -1.03337566       0.96938142
Hf       7.49373996       5.38856005       2.97195998       0.38088397       1.92825806       0.39135338
Hf       5.04803999       8.09453998       8.12984001       0.50907209       0.47463739      -1.27952970
Hf       7.97961000       3.29977001       5.51222996      -2.15063164      -1.53146249       1.02599725
Hf      10.02960001       3.05622002       3.05421004       0.77525233      -0.31328709      -0.34582941
Hf       5.37632997       0.46579006       0.64421798      -0.35980757      -2.60347470      -1.19722813
O        0.82754905       1.31860997       2.37703005      -0.99465063       0.82742056      -0.17302868
O        1.33300997       4.01816004       9.29825003       0.90795883      -0.29522435       0.35781870
O        6.48570003       8.98424001       1.79355999       0.56738917       0.98575696      -0.40449643
O        4.60166005       2.16208995       4.90179998      -0.96565712       0.12090227       0.72185697
O        9.11700001       4.60252997       6.71557004      -0.58117077      -0.43308458       1.77063551
O        7.05506997       1.39687999       4.89492998       0.73078270       0.61881636      -0.32186938
O        7.13611996       6.31925004       1.01628996      -0.78406284      -0.82796208       0.73513051
O        0.77713401       1.29643999       7.35281005      -0.04383418       1.18225961       0.57973713
O        1.50621001       4.02584999       4.25591997       0.28733815       0.76324159      -0.33436398
O        5.79679997       1.38817997       2.35649998       0.33275556      -0.86250764       0.68954416
O        1.95693997       1.51043999       4.76203003       0.58651612      -0.28519609       0.76258863
O        6.42944999       3.99297001       6.69561000       0.02888229       0.99137343       2.66038934
O        9.58061000       7.23132002       1.23369997       0.52746214      -0.99501608      -0.73389418
O        3.29977001       2.16229002       2.34924001       0.48025733      -0.51422474       0.07422275
O        8.27787999       7.19757997       8.76454998       0.85932718      -1.86274565      -1.64168501
O        6.51796001       4.04018998       4.37548004       0.38059270       0.69689617      -2.63704221
O        9.00081004       9.55884999       4.30018000       0.75715193       0.87395179      -0.36960653
O        4.00071003       9.66876996       4.34636004      -0.13687966      -1.21325469       0.04198440
O        1.40498997       3.92003996       6.69680002      -0.94915301       0.34702690       1.56390979
O        8.33503996       2.03815001       2.47963997       1.39652372       3.47605258      -0.80543906
O        5.93764000       6.33189000       8.70099001      -0.71920257      -0.74390221      -0.02703095
O        8.90936996       9.68953005       6.82465999       0.01861565      -1.24190044      -1.21494568
O        7.09214996       6.49323999       6.10549997       1.04318787      -1.13228718       0.69130738
O        8.92002999       4.38432996       9.36876002      -0.10629755       0.97551622      -1.16511449
O        3.80463999       4.36307997       9.39293002       0.13808899       0.45340029      -0.73652910
O        3.86243996       9.39756997       1.94513003      -0.06657364       0.41732308      -2.50736790
O        4.61592001       7.12049002       0.97743303      -0.52300611       0.59672775       0.63190962
O        6.42706000       3.94330999       9.36669997       0.59403779       0.10466955      -1.54026208
O        8.96800999       4.49045003       1.81685003       0.97088840      -1.12008891      -0.99007171
O        1.40916003       9.02398999       1.77433999       1.41838076       0.28290059      -0.26852555
O        9.52622004       2.03704001       9.85809004      -0.41280427       1.27783036      -0.22064015
O        3.98510996       4.57786996       4.25587000      -1.10169179      -0.73549768       1.40113151
O        9.56915001       2.24748000       5.03359998       0.67062265       0.39845102      -1.59370434
O        1.44250005       9.02893003       4.36991005      -0.77470242       1.42570705      -0.73567921
O        8.92617996       9.61802999       1.76723997      -0.56318694      -0.56552805      -0.48326866
O        6.44873998       9.10206004       9.38506997      -1.81467548       0.34777902      -0.52435671
O        4.00541996       4.46997003       6.83193997       0.26805366      -0.82776576       0.70930656
O        8.28570004       7.25466002       3.67533001       0.49235942      -0.48711583      -0.30748447
O        9.85124005       7.27281004       6.21871997      -1.63973792      -0.79870155      -1.66438384
O        6.49191002       9.11779996       4.22500000      -1.64648030      -0.83705765       1.15406638
O        3.90143000       4.49788996       1.91373996       2.05008305      -0.59829624      -2.67984941
O        0.83008603       6.52720996       3.64584005       0.25918284      -1.55888307       0.22927358
O        2.19378001       6.20122000       6.19857002      -0.45751612       1.24433800      -1.18342014
O        6.43621001       9.13891997       6.85102999       1.14818376      -0.61467795      -0.20974781
O        7.09589003       1.29767002       0.04219014       0.24406798       1.01684745      -0.54443743
O        3.26559002       2.09125996       7.46279999       1.13624393       2.25498488      -1.01815746
O        3.29012004       7.22242999       3.67021001       0.68880604      -0.33962927      -0.67134195
O        1.30526004       9.00572003       9.31118002       0.91933100       0.02611853       0.63623061
O        1.55607000       9.06616002       6.81138004      -0.81983058       0.31607704       0.47859262
O        5.85601998       6.40762002       3.56712999      -0.31601417      -0.82304309       0.32716222
O        1.39937001       3.98042004       1.83554002      -1.38834942       0.36683452      -1.05710228
O        1.98537001       1.40532002       9.87424004      -0.09093230      -0.32665189       0.28008812
O        2.07635005       6.25747003       1.06895002       0.18605295       0.30242340      -0.25537925
O        3.88540004       9.40863999       9.38587997       0.60453190      -0.25725467       0.66576122
O        6.39499002       3.99943003       1.77365997      -0.47775164       0.07197904       0.14550669
O        0.64035305       6.28013002       8.73068005       1.25287513       0.20787146      -0.71935577
O        3.39340998       7.02863996       8.29475997      -1.61955709      -0.19082395       2.48656408
O        3.89692004       9.60113996       6.90608005       1.03424647      -0.64673129      -1.08371899
O        8.33296996       2.21513999       7.43702003       0.24844853       1.02043688       0.14558806
O        4.71853004       7.22622003       6.21037996      -1.05732719       0.42489694      -0.93822985
O        5.97454003       1.41855996       7.37686002      -2.38059735       0.89151061       0.35787151
O        4.54568005       1.99631998       9.92948996      -0.96551461       1.95115356      -0.89445899
O        8.91680998       9.44396998       9.19613995       1.71599484       0.35742136       1.71581036
O        9.01711004       4.67742999       4.25506000      -1.13648691      -1.50338288      -0.47462544
96
Lattice="10.06260162 0.0 0.0 0.0 10.06260162 0.0 0.0 0.0 10.06260162" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2768.15903819 stress="-0.09171556110750609 0.004559650144159687 0.0008067390843305458 0.004559650144159687 -0.005492218495615187 0.00015262520175703215 0.0008067390843305458 0.00015262520175703215 -0.019310830240770422" free_energy=-2768.15903819 pbc="T T T" config_type=quench 
Hf       7.53930998       5.49279003       8.13754000      -0.28937058      -1.04301582      -1.45827649
Hf       5.37739001       5.42161001       0.45199838       0.24275504      -0.35301329       0.15845779
Hf       2.58678002       0.39189838       8.09959000      -1.74051889       0.15670116      -0.87529765
Hf       7.88065999       8.07838005       0.44982798      -0.24518497       0.38043403       0.74238256
Hf       0.06129835       8.14878998       7.96576998      -0.14205328      -0.23032028      -0.60661359
Hf       5.43754997       0.43905596       5.58489001       0.25741310      -0.48264150       0.11849812
Hf       2.62923001       5.48424004       2.98299003      -2.69872430      -0.56705189       0.17715646
Hf       4.97467996       3.12296997       3.15138002       0.64566930       0.11270902      -1.19038395
Hf       7.57687005       0.24801999       8.11763003       0.26754720       1.20202649      -1.69819962
Hf       5.42155003       5.45649000       5.50316005      -0.28238980       0.35954311       1.76131831
Hf       7.51398996       0.47949836       3.07186001      -0.54776379      -0.01655700      -0.27993928
Hf       0.39499837       5.40091003       0.59109835      -0.85529836      -0.41838584      -1.07410714
Hf       0.33069835       5.45382996       5.54969998       0.66070133       1.41415049      -0.14855350
Hf       4.94307997       8.16469000       2.90239000       2.00623380       0.31830668       1.44517296
Hf       9.93957001       8.10747002       2.88624999       1.01813607      -0.27044054       1.33802878
Hf       2.43819997       0.33539839       3.01329999       0.27311491       1.29714631       0.13455592
Hf       2.48836003       5.36762999       7.97671004       1.01195009       1.01112414       0.60333886
Hf       0.31279839       0.35669498       5.47805003      -0.40221846       0.35595522       1.43994553
Hf       7.87340002       3.06731996       0.52704798      -0.30860067       0.57724122      -0.04222549
Hf       2.89585997       3.07537004       0.58929835      -0.53175688       0.34888198      -0.28609034
Hf      10.01610002       3.08305002       8.12530005       0.78687712      -0.35352170       0.13876440
Hf       5.08486001       3.08016004       8.09194997       0.22130805       0.47693578      -0.61029107
Hf       2.79624001       3.00749005       5.49848003       0.47346184       0.98155555       1.62876411
Hf       2.87293998       8.21226005       5.45763996       0.02483146      -1.41745344       1.60376108
Hf       7.83932997       8.14156997       5.44291002       0.35321726      -1.14376507       0.37805032
Hf       2.80307997       8.13807995       0.45406997      -0.61566167      -0.74531847      -0.67269971
Hf       0.32669836       0.41079837       0.46969840       0.60700226      -0.29804013       0.66543957
Hf       7.49445996       5.31392005       3.02780000       0.15015237       1.29487360      -0.96290671
Hf       4.96223997       8.16119999       8.03724997       0.29437893      -1.66670173      -0.61734847
Hf       7.97140996       3.21010999       5.68918002      -1.61102126      -0.89012766      -0.63759134
Hf       0.01749836       3.08713000       3.10062999       0.31242394       1.15658141       0.16165275
Hf       5.34153001       0.45169841       0.46628104       0.88014547      -1.20806870       1.85520069
O        0.67585303       1.30907001       2.55510003       0.72705930      -0.74008533      -0.45162723
O        1.44072003       3.95388004       9.39307002       0.52282591       0.70746737       0.35496011
O        6.37615997       9.09819997       1.76672005       0.92078206       0.16814746      -0.32933601
O        4.59719001       2.10559999       4.95648003      -1.17600797       1.42458069       0.22758616
O        9.07659003       4.58293000       6.84471002       0.05757377      -0.97190304       0.20231291
O        7.15322003       1.39600002       4.99684998       0.16693098      -0.00389320      -0.67665034
O        7.22023001       6.33966996       1.09829000      -1.99878829      -0.42188243      -0.53218846
O        0.76851097       1.32855000       7.59480995       0.94926614      -0.37641288      -0.13258262
O        1.41585997       4.10896999       4.48109003       0.50730797      -0.55519176      -2.06181786
O        5.71324000       1.47089002       2.52208000       1.46614436      -2.86909914      -1.11963730
O        2.05939001       1.29176002       4.93121002       0.20508033       0.62043768       0.10247803
O        6.60051000       4.06517000       6.91513998      -2.12641230      -0.88371298      -0.19644011
O        9.62410997       7.19929004       1.06552999       0.25149075       0.09133982      -0.91752477
O        3.15082999       2.24481005       2.53213999       0.93710687      -1.08543180       0.04909082
O        8.28504003       7.21534995       8.54439996       1.16604233       2.01211997       1.16410617
O        6.51346004       3.95283997       4.37813996      -0.18884218       0.40360649      -0.61478434
O        8.96328000       9.49919998       4.27891999       0.50515960       0.33169140      -1.05352576
O        4.00652003       9.50863004       4.33674000      -0.06345619       0.26663925      -1.95997614
O        1.37467998       3.96278001       6.84892997       0.63690326       0.50842412       0.08644063
O        8.40715000       2.20446002       2.36488003      -1.02377817      -0.47977385       1.17905922
O        5.75484000       6.37016004       8.60224996       0.33954411      -0.03078514       0.81825540
O        8.97198003       9.59721998       6.71922002      -0.77936175      -0.78806223       0.72211112
O        7.16389997       6.26838005       6.12453003      -0.04153322       1.24098774      -0.30138956
O        8.90831998       4.50931995       9.31977000       0.21486076      -0.46727639       0.85197818
O        3.96609997       4.49183005       9.35718004      -1.63080067      -0.35088963      -0.52474634
O        3.74954000       9.53635996       1.72081999       1.46256313      -0.38487620       0.50373340
O        4.45873002       7.14631004       0.93824201       1.71884148       0.38313605       1.58199577
O        6.46155000       4.04244996       9.35751995       0.56953686      -0.16981413       0.04937805
O        9.04242005       4.59269002       1.78269000       0.66963468      -1.45918333       0.16951812
O        1.40757000       9.04270995       1.68860005      -0.34609042       0.42106738       0.48103011
O        9.57337000       2.13926996       0.06749842       1.07348171       0.39757189      -0.89148290
O        3.86221004       4.50970002       4.19100998       0.38352962      -0.54050490       2.51818985
O        9.61579001       2.24116004       5.10987001       0.94170434      -0.17066852      -1.20395167
O        1.41818997       9.08937004       4.27129002      -1.10951716      -0.44403437      -1.32958628
O        8.86878996       9.55505003       1.73720996      -0.53066975       0.13288567      -0.56836053
O        6.48235000       8.99030000       9.29246000      -1.39475996       0.32612522       0.03399249
O        4.07559999       4.53508001       6.87967001      -0.07126535      -1.25863230      -1.12976382
O        8.24101000       7.19995005       3.42697998       0.05551158       0.34829319       0.89624542
O        9.58954996       7.25183996       6.11620996       0.45827528      -0.18873271      -0.40716640
O        6.38536000       9.14784995       4.31022997      -0.21045888      -0.33540988      -1.59051178
O        4.04138000       4.47681000       1.74831998       0.31854614       0.42825505       0.26590207
O        0.73602598       6.43373999       3.50861002       1.15772272      -0.80117369       0.53222895
O        2.19753001       6.41161997       6.06200997      -1.83700663      -1.30051453       0.33763716
O        6.56105997       9.07043001       6.69749003      -0.49973822      -0.46366356       1.83327949
O        7.07667996       1.27279996      10.00329999       0.28925465       0.43640203       0.05045418
O        3.34406998       2.09934005       7.54800004       0.40841070       1.24160020      -1.25820332
O        3.36928002       7.15727999       3.61859003      -0.04020372       1.23552428      -0.03665860
O        1.55701996       8.96066000       9.19470002      -2.44383637       1.31277447       0.38447887
O        1.45692998       9.12462003       6.70218001       0.43193660       0.09077857       0.47585552
O        5.89226999       6.38268999       3.72834997      -1.20255222       0.61848615      -1.13505910
O        1.54902995       4.01732998       1.97266004      -2.42160370      -0.13671567      -1.44956104
O        2.15629005       1.28879004      10.06050005      -1.06411882      -0.23301741       0.20607405
O        2.06169998       6.30973996       1.09092005       0.73352387       0.95552768      -0.06142454
O        4.00308003       9.60806002       9.33374998       0.72114059      -1.17369644      -0.50539843
O        6.43201002       3.89403996       1.76704004      -0.32194599       1.60323710       0.71366114
O        0.77903505       6.38835001       8.52433000      -0.08702061      -0.97475529       0.73330640
O        3.19240001       7.24484002       8.56494004       1.29101535      -0.39882474       0.30035495
O        3.91768003       9.46982996       6.79565001      -0.13525861       0.89320086       0.18347491
O        8.37378000       2.01901996       7.64515003       0.11664566       1.99955390      -0.72378309
O        4.59483003       7.15158003       6.20144996       0.32403982       0.56623212      -0.43705040
O        5.94915005       1.31592002       7.43627004      -1.27765437       0.41496513       0.37031588
O        4.58197003       2.10599998       9.92834005      -0.26442790       1.38663635       0.02139841
O        9.10359000       9.55185002       9.27059004       0.37314768      -1.05130146       0.26450432
O        8.89333999       4.67237002       4.25105000       0.99781186      -1.79751952       1.74483660
96
Lattice="10.06372011 0.0 0.0 0.0 10.06372011 0.0 0.0 0.0 10.06372011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2768.60322918 stress="-0.08317780983688164 -0.0036961979616473507 0.00022985770433731198 -0.0036961979616473507 -0.010666376064997691 -0.0014358788538877177 0.00022985770433731198 -0.0014358788538877177 -0.02116129020973416" free_energy=-2768.60322918 pbc="T T T" config_type=quench 
Hf       7.59702995       5.41700003       8.05303996      -0.72967325       1.12971932      -1.53810038
Hf       5.38336004       5.38176997       0.42287993      -0.25900954      -0.29531634       0.50549888
Hf       2.57198002       0.43817991       8.08993003      -1.63614386      -0.58297145       0.78934253
Hf       7.96862004       8.16138003       0.40284498      -1.31175265      -0.89895430       1.52353542
Hf       0.02977986       8.15399004       8.05894001       0.53612154       0.09205364      -1.77777265
Hf       5.31930999       0.40281096       5.56228000       0.84615162      -0.36389703      -0.94575644
Hf       2.48268000       5.45045999       3.06283998       1.03875829      -0.00711642      -1.37710603
Hf       5.07560000       3.03541996       3.07627001      -0.60073045       0.47019648      -0.42413591
Hf       7.66675000       0.43736505       8.08111995      -2.83447354      -2.40376201      -1.09943851
Hf       5.37854998       5.32625003       5.50629995      -0.80170000       1.52251170      -0.72150304
Hf       7.50582004       0.42347993       2.95872003       0.34557793      -0.16082762       1.81490750
Hf       0.28607986       5.39880996       0.44947986       1.95638700       0.62824203       1.12345917
Hf       0.31287985       5.46735003       5.40795999       0.06974585       0.15617473       2.28234822
Hf       5.07537005       8.10771001       2.97642000      -0.87742694      -0.43251963       0.05716604
Hf      10.01539996       8.18561005       3.07987997       0.45747243       0.13338568      -1.56818115
Hf       2.45582003       0.51257988       3.13624999       0.22191330      -0.76477473      -1.76758162
Hf       2.52512002       5.40776003       8.00248003      -0.30796904      -0.06708199       0.24488030
Hf       0.22537993       0.44193700       5.57610000       1.95822132      -0.20399401      -0.98055201
Hf       7.87223999       2.98473001       0.49638504      -0.27018234       1.74036287       0.96832481
Hf       2.90840002       3.08633001       0.61067992      -0.19575005      -0.14727333      -0.33886559
Hf      10.06189999       3.11241004       8.11829996       1.57026331      -0.61239964      -1.25323132
Hf       5.07394995       3.03991996       8.04269999      -1.18832572      -0.51898774       0.86126503
Hf       2.79162997       3.15025003       5.63347005       1.00930957      -0.77663108      -1.49572899
Hf       2.95499001       8.13693002       5.55875005      -2.30432232      -1.21694647      -1.57523859
Hf       7.86297000       8.09956001       5.43935005      -0.87613440       0.04066402       0.71559907
Hf       2.87560004       8.15844998       0.56284797      -0.12629161      -0.79440909      -0.85904519
Hf       0.33697984       0.43537988       0.54817989       1.44980987      -0.44357838       0.18701136
Hf       7.49214002       5.46800005       2.91884002       0.09297872      -0.90410599      -0.12811408
Hf       4.99687001       8.12742997       8.02775999       0.48690658      -0.48598145      -0.11972220
Hf       7.79007998       3.04827999       5.57958003       0.89719523      -0.25623689      -1.04455236
Hf      10.00620001       3.18449003       3.11662000       1.34272699      -1.18986590      -1.56878683
Hf       5.40499995       0.32767986       0.53862902      -0.90072887      -0.05739175      -1.30116101
O        0.73087103       1.38738003       2.37134003       0.50423477       0.36481002       0.50340788
O        1.51128002       3.92570002       9.39420003      -1.09648415       1.49467384      -1.08430620
O        6.60165004       9.11985004       1.70273002       0.80641905      -1.53361802      -0.78480708
O        4.56196997       2.14299000       4.92384997       0.22181610       0.17492640       1.00577705
O        9.08431998       4.38231002       6.71904998      -1.06902255       0.20879464       0.67701486
O        7.06682004       1.21423996       4.84151002      -0.37153167       1.37667627       0.93534149
O        7.23587001       6.18970997       0.97278304      -0.64486172       1.09440667      -0.15398699
O        0.74322898       1.32218000       7.38656003       0.31016336       0.65281238       0.77770102
O        1.48702001       4.06413998       4.36435000      -0.75244197       0.39877285      -0.96462702
O        5.68712004       1.16813997       2.40158996       1.38739265       1.59880394       0.30447808
O        2.00717003       1.48582002       4.79645002      -0.61953439      -0.38346626       1.43436823
O        6.33750003       4.02343001       6.73700999       1.28321297      -0.37916325       0.43085855
O        9.61934004       7.22344997       1.13599997       0.15974106       0.20694545      -0.36748284
O        3.40743997       2.13777004       2.52360995      -1.29750829       0.31144826      -1.40144265
O        8.27122996       7.26782001       8.62923996       0.28479925      -0.83704819      -0.11150759
O        6.50714003       3.96370002       4.25809000       0.55203990       0.80948697       0.35370277
O        8.91418997       9.50327999       4.33068998       0.96072117      -0.11951018      -0.69339156
O        3.97474999       9.61035999       4.20501002       0.28168259      -0.83399601       1.37888552
O        1.43479997       3.98988995       6.81282996      -1.66175197       0.63483839       1.15385009
O        8.29101997       2.27525002       2.56429003      -1.08764950      -0.87059447      -1.60206836
O        5.75765998       6.33623995       8.61429000       0.72612197      -0.22822854      -0.14494111
O        9.01820003       9.64827002       6.81053000      -0.95196605      -1.59854660       0.53873195
O        7.13628004       6.32278003       6.10770001      -0.52666424      -0.67233944       0.19807571
O        8.99054996       4.46360002       9.25826001      -0.96547119       0.06683067       0.17709010
O        3.88080003       4.40891004       9.30138003       0.65409587       0.19928848       0.01397479
O        4.08975003       9.36776002       1.72604001      -2.39408552       0.56501959       0.03771950
O        4.66912997       7.03526998       1.15163004      -0.57627812       1.21282829      -0.52230957
O        6.56581998       3.98046004       9.15028001       0.32637654      -0.21627960       1.56053143
O        9.05711995       4.49520000       1.67997997      -0.68788934      -0.42682205       0.63908291
O        1.50269003       9.14216000       1.68864997       0.25515767      -0.45055080       1.20173826
O        9.60975002       2.15441997      10.00530001      -0.55357395       0.44295217      -0.78032345
O        3.85810996       4.48113002       4.26062002       0.46931564      -0.43868094       0.74173956
O        9.49444002       2.16428996       4.91037002       0.44667179      -0.21789780       0.50006115
O        1.35192997       9.19278001       4.21915005      -0.88993386      -0.92198376       0.93436560
O        9.02363001       9.69753002       1.84197004      -0.66680570      -1.61037148      -0.64113784
O        6.37799996       9.04846002       9.23734005       0.43697439      -0.16185080       0.14175179
O        3.98802001       4.38616000       6.80147003       0.46333949       1.18087244       0.03584092
O        8.13704998       7.23524002       3.48708999       1.68600034       0.24234056       0.27871480
O        9.55376001       7.19320004       6.10721997       0.59974578       0.07698851      -0.17259229
O        6.42065997       8.92857998       4.14321998      -0.32948714       1.29416300       0.94204198
O        4.03318005       4.50354997       1.75829000      -0.47730193      -0.70304405       0.47013940
O        0.65775096       6.32098999       3.54847003       0.45700489       0.93335495       0.19857392
O        2.05665998       6.31234999       6.10017004       0.28918556       0.45532686      -0.13777886
O        6.56246997       9.10983996       6.59217002      -0.52923483      -0.29537677       2.06725234
O        7.13944005       1.29105996       9.84259995      -0.13272603       0.68148412       1.70333244
O        3.21464999       2.22422998       7.56523997       0.46520098      -0.79024908      -0.71355213
O        3.26831005       7.21722999       3.68497996      -0.10379865       0.07918720      -0.32993102
O        1.38275001       9.05315002       9.25164995       0.02967856       0.39921406       0.93583543
O        1.49040001       9.00539998       6.75099997      -0.58222283       0.63687589       0.18079930
O        5.65945004       6.29576005       3.57753002       1.82220061      -1.20499597       0.19052549
O        1.37937997       3.95536998       1.82336997       0.31315301       1.14544288      -0.13498656
O        2.03309005       1.36175005       9.99698003       0.55158478      -0.29175528      -0.40288209
O        2.11690000       6.37992998       1.15577005      -0.94099335      -0.39460417      -0.39479866
O        3.96841005       9.50644996       9.36348002      -0.16702808      -0.33860144      -1.04911366
O        6.39933998       3.94342998       1.76227000       0.44077756       0.13194370      -1.21817279
O        0.69135201       6.34896995       8.54253004       0.60453039      -0.99080528       0.88982012
O        3.22212995       7.19347005       8.55843002       0.76789868       0.22658109       0.68760225
O        3.80698999       9.45429000       6.81164999       2.04277408       1.03253031       0.00555004
O        8.19347001       2.14285997       7.46448995       1.29511416       1.98968246      -0.47525930
O        4.57652996       7.10848002       6.13175995       0.40914407       0.36556859       0.49913870
O        5.73020001       1.21417002       7.46930001       0.11702574       0.63799740      -0.30226462
O        4.58137997       2.02217997       9.95440999       0.07612417       1.25213576      -0.07220011
O        8.99318997       9.54465003       9.32952000       0.75289327      -0.26734549       0.22218973
O        8.98783003       4.55089998       4.19730000      -2.23299080       0.27343341       0.51949474
96
Lattice="9.98699643 0.0 0.0 0.0 9.98699643 0.0 0.0 0.0 9.98699643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2767.63241546 stress="-0.1291265781775662 -0.004591295388099575 0.00031385690158736336 -0.004591295388099575 -0.05883804587220201 -0.000749028592990439 0.00031385690158736336 -0.000749028592990439 -0.06608556349245163" free_energy=-2767.63241546 pbc="T T T" config_type=quench 
Hf       7.50166995       5.37554996       7.99983002      -0.22647798       0.50685347       0.21700816
Hf       5.33711002       5.39142999       0.51130356       0.74605437       2.11152507      -0.36515769
Hf       2.59150004       0.38290354       8.07009004      -0.61365260       1.99263211      -0.33464303
Hf       7.84173996       8.10870995       0.52235297       0.00119101      -0.60935344       1.85367885
Hf       9.97571003       8.07213997       7.98779000       0.45279001       1.60469888       0.35832621
Hf       5.40660004       0.41290498       5.59072000      -0.40705731      -0.26742920      -0.27581738
Hf       2.54217995       5.43509004       3.04479003      -0.17311901       0.21260284      -0.99675994
Hf       4.99604999       3.10277004       3.16027996       1.24720849       0.89881178      -1.19087254
Hf       7.61063997       0.41512698       8.04654999       0.33146401      -0.34542269       0.00928632
Hf       5.31438001       5.53169995       5.51804004       1.07136764      -1.57218628      -0.44929338
Hf       7.51436003       0.41800354       3.01478999       0.03535624      -0.61287565       1.13189794
Hf       0.32320357       5.40442996       0.50480352       0.40684184       0.76062184       0.77432240
Hf       0.30740355       5.38983996       5.42945997       0.93908570      -0.27231825       2.02914213
Hf       4.97400999       8.20255996       2.97607999       0.65353036      -0.83096223      -0.20297633
Hf       0.12370353       8.08847999       3.01194999      -1.02154630       0.63497296      -0.54426960
Hf       2.54777996       0.54200358       3.09683996       0.48430817      -0.80897731      -1.44182172
Hf       2.50598998       5.45731001       7.95530999       0.44665934       0.27450166       0.13836527
Hf       0.46360356       0.32327398       5.55002000      -1.09216356       1.73875741      -0.49279300
Hf       7.80607001       3.07379996       0.61971899       0.50325150       2.04871092       0.30096614
Hf       2.91732000       3.23722996       0.52540360      -1.98709740      -1.15137205      -0.38534027
Hf       0.03170352       3.08113001       8.08640000       0.03311366      -0.27814528      -2.07508450
Hf       5.09841001       3.05430005       8.08730003      -0.96662103       0.52474744      -1.80596320
Hf       2.85249002       3.15303000       5.55969999       0.83296325      -0.90867852       1.14408026
Hf       2.93409995       8.06341004       5.53620998      -1.63321303       0.39614242      -0.37059128
Hf       7.89684002       8.07022996       5.46216998      -0.48663800       0.59234500      -0.52170450
Hf       2.84776996       8.09351004       0.44727702       0.24470506       0.78988269       1.16475837
Hf       0.36750359       0.49940355       0.62680357       0.24564224      -1.12263513      -0.98542620
Hf       7.52674999       5.43998996       3.06760003      -0.93389652      -0.11633996      -1.42627593
Hf       5.06661002       8.13526997       8.02751997       1.13143214       0.53136849       1.24743757
Hf       7.79716999       3.05066997       5.58413997       0.59535393      -0.43148516      -1.13000696
Hf       0.01790359       3.07500998       3.14903999       0.96996988      -0.06409058      -0.99659389
Hf       5.39302002       0.55720359       0.54542603      -0.37918575      -2.56556682      -0.39388402
O        0.73059303       1.37826004       2.40891997       0.81851566       0.25747371       0.99021414
O        1.51009997       4.14031001       9.27850003      -0.24904070      -0.39513821       0.57330319
O        6.42443996       9.05351996       1.73851996       0.96187769       0.93074771       0.94918182
O        4.64890000       2.23871997       4.94190000      -0.43120554      -1.03045920       0.58276315
O        8.93069998       4.42320996       6.64143003       0.83699947       0.78401989       1.90492239
O        7.04419001       1.25935995       4.87815000       0.56054950       1.01279994       0.01663664
O        7.03520002       6.35444000       1.15319998       0.52419087      -0.03357299      -0.04704409
O        0.84606198       1.34319999       7.41389004       0.07216441       0.22550678       0.11463092
O        1.48030996       3.93649998       4.37687000      -0.16300031       1.13516666      -0.89829867
O        5.78341001       1.48488001       2.27950996       0.75112300      -0.63585660       1.10254361
O        2.19985997       1.29030995       4.90131005      -0.67979053       1.15636879       1.09691288
O        6.41214996       3.92240004       6.78652001      -1.00337810       1.45445259       1.09489674
O        9.53681998       7.16761001       1.24424004       0.99804663      -0.78491100      -1.02779971
O        3.25300003       2.38920004       2.55365002      -0.59557207      -1.47894039      -0.52836757
O        8.23732998       7.24228998       8.71298995       0.71225104      -1.47704593      -1.68983336
O        6.41626999       4.04860002       4.38760002       1.08938138       0.93761664      -0.76445864
O        9.01554001       9.47905000       4.29830998      -0.10105911      -0.38009481      -0.10830032
O        3.98204997       9.44034999       4.39644001       0.75210375       1.06446334      -1.47553956
O        1.42852000       4.12765998       6.84418003      -1.30975270      -1.11949386      -0.47320749
O        8.25304003       2.23784002       2.56042999      -0.63731243      -0.58259828      -0.73813150
O        5.80853000       6.38718996       8.66615004       0.35374922      -0.25995826      -0.59854213
O        8.95784004       9.53045996       6.73597003      -0.68074715      -0.75308656       0.86929461
O        7.16605004       6.25606000       6.18411997      -0.87841090       0.96786634      -1.25827432
O        8.79979003       4.44743002       9.22530000       1.55836877       0.36634350       0.26448190
O        3.96124995       4.53326996       9.02927004      -0.36477452      -0.20405866       2.43841021
O        3.90438999       9.53274998       1.71651002       0.10751675       0.95066287       1.56634427
O        4.56395001       7.23782998       1.12573004       0.02942673      -1.01850603      -0.18695306
O        6.50184997       4.03775005       9.30617999      -0.61733147       0.07020571       0.27266266
O        9.04543998       4.36662004       1.67471004      -0.53286281       0.66881552       1.67615912
O        1.60471997       9.17138000       1.84388996      -1.24565556      -1.45177378      -1.60036036
O        9.55098005       2.17520997       9.80669000      -0.58212544      -0.15624213       1.33234114
O        3.92687002       4.56336996       4.19576001      -0.48172379       0.10424342       0.84052618
O        9.53155004       2.12088999       5.05407005       1.11638078      -0.35861377      -0.93616666
O        1.42507997       9.04719999       4.19009998       0.86411658       0.02323905       1.59135440
O        8.93603004       9.49641000       1.91974999      -0.51454003       0.11715297      -1.72173530
O        6.50518003       9.08812001       9.34771001      -1.85666014       0.57302997      -1.72384177
O        3.98717999       4.48414002       6.69444999       0.75023888       0.69524086      -0.34462725
O        8.29621002       7.20926997       3.47986005       0.27964192      -0.14715860       1.59862759
O        9.61726005       7.20992002       6.02037996       0.30317855      -0.33577935       1.03019779
O        6.43303996       8.97560002       4.28400002      -0.88646220       0.58566257      -0.64554474
O        3.90860999       4.54721999       1.60247999       0.54315083       0.78959671       1.82104153
O        0.86096298       6.34808997       3.72482998      -0.18469153      -0.12706654      -0.84787727
O        2.09669999       6.25681002       6.09769000       0.45972483       1.40347083      -0.44826691
O        6.57370001       8.95248002       6.74715996      -0.33048143       0.66614798       0.88131004
O        7.12496004       1.45815002       9.87590997      -0.54643852      -1.73937266      -0.35688633
O        3.29579002       2.25370996       7.41143005       0.45627426      -0.95448685       0.76479542
O        3.31539998       7.21215002       3.67588002      -0.12972100      -0.59211681      -0.24151634
O        1.50867004       9.13153998       9.19180002      -2.27458046      -1.20338883       0.94467846
O        1.56174004       9.01017999       6.71549998      -0.05502354      -0.37213406       0.84278079
O        5.82650999       6.43406003       3.60178000      -0.17812272      -0.50269267       1.03737974
O        1.46118996       4.11364003       1.90590002      -1.22711871      -0.45336052      -1.19208607
O        1.98829005       1.43681999       0.01144360       1.93024429       0.83791794      -0.37147128
O        2.06019003       6.38897004       1.08989001      -0.23073706      -0.20729856       0.58876116
O        4.03478001       9.48190998       9.33970004       0.53732168       0.75758563      -1.03952983
O        6.30191000       4.18252005       1.88602001       0.80178196      -1.37054180      -0.40193213
O        0.75785104       6.46071003       8.70075997       0.74317178      -1.03190967      -0.42722923
O        3.33874998       7.25400003       8.53439000      -0.90176307      -0.60679859       0.06919716
O        3.96512001       9.56700997       6.85210002      -0.08563843      -0.72097281      -0.41678837
O        8.24446000       2.19584999       7.38059000       0.79385055      -0.52791582       1.09804123
O        4.61448002       7.27014001       6.17390996       0.74100530      -0.80350644      -0.06280509
O        5.89101001       1.30595997       7.45652004      -0.92384942      -0.21536798      -0.07680080
O        4.63239000       2.28774005       9.97374998      -0.62617104       0.06517601      -0.35514474
O        8.98191999       9.45364997       9.35611996       1.28862211       0.51415176      -0.63006142
O        8.94188002       4.40161997       4.24036004      -1.68084707       1.25575690      -0.30296280
96
Lattice="9.9616824 0.0 0.0 0.0 9.9616824 0.0 0.0 0.0 9.9616824" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2768.04923911 stress="-0.14142732774795963 0.003754597153587426 0.0005171293222255962 0.003754597153587426 -0.06518304060500743 -0.0008372507641075173 0.0005171293222255962 -0.0008372507641075173 -0.06865010729908162" free_energy=-2768.04923911 pbc="T T T" config_type=quench 
Hf       7.52444005       5.46993998       7.96212001       0.01325009      -0.79034281       0.33065640
Hf       5.38127005       5.46327004       0.47361763      -0.84778866      -0.60576403       0.98046679
Hf       2.53708002       0.50931761       8.09312998      -0.64141760      -1.79378842      -1.17991647
Hf       7.93308998       8.09481998       0.48963602      -0.25800679       0.04499228       1.70263237
Hf       0.09331755       8.04227998       7.96974997       0.78871878       1.06048560       0.14728804
Hf       5.38864000       0.50144997       5.64916997      -0.66253122      -1.26591802      -1.55325167
Hf       2.57299996       5.43715001       3.11335000       0.20491991       0.31577416      -2.03279945
Hf       5.03738999       3.09406996       3.04760001       0.80147365       0.01002347      -0.69599098
Hf       7.51282005       0.40407005       8.14135997      -0.22925629       0.28426256      -0.96162057
Hf       5.35421004       5.40008000       5.42976003      -0.19514508       0.87429830       0.80072234
Hf       7.58378000       0.37651763       2.99397996      -0.55930433      -0.62790788       1.30948168
Hf       0.43711763       5.44607996       0.47751763       0.12064225      -1.43115372       1.09479310
Hf       0.34991764       5.39290998       5.43216000      -0.23413645       1.00218966       1.50326184
Hf       5.12861997       8.01404997       3.07240998      -1.78872182       2.60021833      -0.64288250
Hf       0.11301758       8.08706999       3.10053001      -0.78600545       0.31933081      -1.55299578
Hf       2.53082997       0.47351762       3.15466000       0.77109425      -1.56276882      -1.06083786
Hf       2.63426998       5.44107999       7.95016998      -1.96521317       0.16622666       1.24961209
Hf       0.30511757       0.56643899       5.59248999       0.28089103      -1.78161961       0.39373298
Hf       7.90222002       3.12949998       0.54670102      -0.60960336      -0.30173580       0.04137070
Hf       2.84377004       3.08849003       0.60771761       0.54751968       2.14760926      -0.19421823
Hf       0.01288763       3.14610003       8.03496004       0.78890548      -0.02467801      -0.33028008
Hf       5.01869001       3.15484997       7.96453004      -0.06379745      -0.07686251       2.52589330
Hf       2.84994997       3.14018000       5.59337001      -0.20672000      -0.64893155      -1.22714842
Hf       2.87625997       8.16076005       5.54655000       0.60302130       0.43479401      -0.04403619
Hf       7.81898996       8.02664004       5.59899995       0.44074532       1.52515440      -1.86187402
Hf       2.79316997       8.04653003       0.55488802       0.93720715      -0.16643979       0.61299520
Hf       0.43761760       0.46711763       0.57361758      -0.31354503      -0.19913961       0.27954564
Hf       7.54696003       5.41481004       2.89733002       1.01742255       0.21695248       1.17069598
Hf       5.00351000       8.13185005       8.11412005      -1.00175617      -0.18564745      -1.21754822
Hf       7.81188997       3.13126997       5.54278000       0.13747359      -0.33754281       0.37453988
Hf       0.00184759       3.13246996       3.07804002       1.63739952       0.17840119      -0.59844698
Hf       5.23403001       0.50851759       0.63074305       0.55633900      -0.63719765       0.10923336
O        0.78034700       1.32861996       2.40857004       0.30784251       1.04882616       1.22852032
O        1.53476005       3.99319000       9.25288997       0.60934521      -0.12514346      -0.58895970
O        6.50927000       8.89115996       1.85223996       1.04935283       0.75419190      -1.32099979
O        4.56230002       2.16607998       4.83389005      -0.12775909       0.31831089       0.93611720
O        8.92047998       4.53853005       6.74844999       0.18623612      -0.50515613       0.08913156
O        7.15432002       1.32647003       4.98258001      -0.13383106       0.30077058       0.09324439
O        7.19067000       6.28787002       1.04060003      -0.17927072       0.64410887      -0.62053715
O        0.74737801       1.34915996       7.49788997       0.11108741       0.71181951       0.21531262
O        1.51876995       4.09894999       4.33961000       0.83908481      -0.70701693      -0.57742196
O        5.88961002       1.32164001       2.39653005      -0.66544075       0.76214720       0.38698089
O        2.05435004       1.35328001       4.96116997       0.22630817       1.01950684       0.20675142
O        6.30370999       4.04734997       6.72211001       0.79072591       0.07277007       0.38668975
O        9.70354004       7.16040999       1.14273995      -0.94067811       0.94766880      -0.01895475
O        3.37769998       2.08140996       2.37847998       0.17933978       0.71765312      -0.03399520
O        8.32357996       7.22054996       8.58034003      -0.74488425      -0.57343892      -0.24808694
O        6.53584000       4.01588998       4.28165004      -0.93520979      -0.07433899      -1.41573378
O        9.07672997       9.49728998       4.28436998      -1.19341144       0.34666216       0.24133765
O        3.97793996       9.56254996       4.39854002       0.35812427      -0.26425443      -0.33203251
O        1.39342997       4.14681000       6.77028999      -0.55611594      -0.90860547       0.07841229
O        8.32629003       2.21599996       2.54688003      -1.01771531      -0.26871429      -0.88621761
O        5.73688996       6.32515998       8.45883998       1.16826332      -0.70737933       0.43502667
O        8.88192000       9.46991996       6.81622998      -1.37359546      -0.25837621       0.09762083
O        7.09817000       6.23127003       5.89759999       1.29716436       0.66024515       1.49735960
O        8.96415001       4.47378997       9.19477003      -1.43991167       0.75699953       0.45776602
O        3.96916003       4.55131995       9.24916002      -0.51124783      -0.65617218       0.10781267
O        3.89657005       9.40564998       1.82002000       0.61065628       0.22610745       0.83141507
O        4.56238001       7.12816004       1.17436003       0.43703957       0.11533705      -0.68594682
O        6.57668997       4.10493995       9.28924005      -0.30429964      -0.19876540      -1.87039154
O        9.06307001       4.56911999       1.75975999      -1.16143762      -1.31121771       0.32465652
O        1.58456995       9.11891002       1.76685998      -0.96087029      -0.90202384       0.89252200
O        9.61759005       2.25020001       0.02896758       0.05895082      -0.36905181      -0.37627009
O        4.01352000       4.50437005       4.29453000      -2.04887606      -0.66960034      -0.33633004
O        9.64217997       2.35913997       5.03808999      -0.19419958      -0.28120219       0.02481326
O        1.45201005       8.98252005       4.27822999      -0.01666392       0.17919998       0.49117439
O        8.96202996       9.40257003       1.77386005      -0.58768508       0.49212131       0.36549928
O        6.36742999       8.92102997       9.27823996       0.25672464       1.27034700       1.24431582
O        3.90771996       4.46046005       6.78437003       1.59971677       0.10902823      -1.19756878
O        8.28265000       7.25552005       3.66296999      -0.06476002      -0.79148356      -0.14830695
O        9.66853001       7.19812004       6.16727000      -1.17806133      -0.70309223      -0.87596496
O        6.35721000       9.09369003       4.29956005       1.27418097      -0.32108693       0.68729841
O        4.00439998       4.50867997       1.87208005       0.37039810      -0.46579747      -0.56615299
O        0.73539401       6.25896998       3.57221000       0.71808165       0.28796769       0.17868963
O        2.11672004       6.42147002       6.09252003      -0.42291312      -0.95681218       0.12802043
O        6.30588004       8.86795004       6.76685002       2.89482811       1.05767266       0.11172230
O        7.01200005       1.33763001       9.93402000       0.88531771       0.45567407       0.32156791
O        3.27333004       2.15869000       7.34122001       0.59456571       0.72863002       0.13298592
O        3.36050004       7.22833004       3.62384000      -1.32239861      -1.19063162       0.07801646
O        1.32419000       8.98739998       9.27575004       1.12970222       0.22060104       0.13896742
O        1.44469000       9.11296001       6.75482995       1.16235513      -0.12648736       0.39752172
O        5.87173000       6.29249004       3.42366996      -0.74056345      -0.99869013       1.26164969
O        1.42267996       3.95653997       1.83743003       0.23758164       0.12511362       0.28930819
O        2.18133998       1.39280996       9.89478004      -0.90934929      -0.59634266       0.13174198
O        2.15658002       6.17166002       1.10433000       0.94826643       1.40213471       0.89292074
O        3.82722996       9.50776001       9.36409004       1.65798961      -0.45742343      -0.23509427
O        6.40790002       4.01853003       1.71998000      -0.04073099       0.05578525       0.90579933
O        0.87319804       6.31075997       8.70658005      -0.08967301       1.20820919      -1.83252116
O        3.35367001       7.12052999       8.65092005      -0.84556721       0.69002288       0.14383766
O        3.94324003       9.43304002       6.90695002      -1.23817936       0.50376900      -0.57150755
O        8.21118997       2.15502998       7.48821001       0.40501658       0.72502363      -0.15541681
O        4.61874002       7.13604999       5.98827999      -0.23268045       0.04381681       0.43463087
O        5.72570000       1.37426001       7.49876999       0.65008519      -0.70567414      -0.26383043
O        4.63192002       2.29358005       9.88590996      -0.17644450      -0.80304423       0.18424893
O        8.97719005       9.60285005       9.33511001      -0.66567528      -1.05956050      -0.99374821
O        8.82131004       4.49954002       4.27433996       0.72169369       0.25506703      -0.37249209
96
Lattice="9.97456871 0.0 0.0 0.0 9.97456871 0.0 0.0 0.0 9.97456871" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2769.05941342 stress="-0.1378836300392981 0.00012375753548381826 0.0011485161286907228 0.00012375753548381826 -0.061151620999861246 0.0048595723211292035 0.0011485161286907228 0.0048595723211292035 -0.06423056670157598" free_energy=-2769.05941342 pbc="T T T" config_type=quench 
Hf       7.55547995       5.37022999       8.05400002      -0.78490118       1.44532556       0.16708512
Hf       5.35541995       5.51516995       0.61713125       1.44563157      -1.58183737      -2.71250546
Hf       2.51308999       0.47293131       8.14444003       0.44095400      -0.61013058      -1.82169356
Hf       7.87954002       8.11331000       0.45903703       0.39476659       0.55097446       0.44060256
Hf       0.08133134       8.04870003       7.98622003      -0.46293403       0.58362286       0.14292683
Hf       5.31040004       0.43279095       5.56139998       0.88289822      -0.76340179      -0.61393099
Hf       2.57054999       5.37555003       3.06219998      -0.69732827       1.20923566      -0.49268899
Hf       4.99009000       3.15279998       3.05482997       1.95716033      -0.70293822       0.54375714
Hf       7.51298001       0.38394698       8.03442004       0.46787658       0.60454819      -0.40061494
Hf       5.43303995       5.49729004       5.58253001       0.05608483       0.55386304      -1.08523342
Hf       7.58865995       0.37483133       3.04431996      -0.94618535       0.73163637       0.05155039
Hf       0.38283133       5.42141998       0.49833125      -0.49797062      -0.35223187       0.82422813
Hf       0.28513133       5.43070999       5.46012998       1.12557028      -0.52697865       0.79031987
Hf       5.10553995       8.10138002       2.95475003      -0.48467168      -0.39147075       1.89345139
Hf       0.12293127       8.00745000       2.98621999      -0.28278668       0.82643370       0.78860953
Hf       2.56418003       0.51253124       3.07227000       0.02907627      -2.28313159       0.80503477
Hf       2.65118002       5.47917004       7.95461002      -1.14803513      -0.05842878      -0.74600971
Hf       0.36273128       0.48510298       5.61996995      -0.62369388      -1.23798102       0.02504536
Hf       7.83551996       3.04022999       0.57238604      -0.05714882       0.98288969       0.20825677
Hf       2.85183004       3.20945004       0.56063131      -0.44177988      -0.78691765      -1.04576504
Hf       0.06133133       3.15103997       8.00886001      -0.13582476      -0.01427473       0.96657993
Hf       5.04985004       3.11128004       8.09388004      -0.27092399      -0.59779464      -1.43388010
Hf       2.81325000       3.15365001       5.53927001       0.86758701      -0.82379489       0.68535564
Hf       2.83513002       8.14716000       5.48487998       0.87618830      -0.01719731       0.42525223
Hf       7.89236004       8.13194000       5.44756003      -1.47219679      -0.56189942       1.37310094
Hf       2.84797995       8.06357999       0.51182305       0.31710210       0.35521479       0.66164941
Hf       0.37153124       0.42783130       0.56523128       0.31750604       0.47535870       0.16227307
Hf       7.52354996       5.40661004       3.00100999       0.51451829      -0.43531397       0.26884086
Hf       5.03703002       8.13887003       8.02150995       0.97240538       0.29303077      -0.96827246
Hf       7.80228998       3.12428000       5.60931003      -0.74946677      -0.87603824      -0.60119802
Hf       0.02420130       3.01030997       3.10902998      -0.73119526       1.52464800      -0.77928272
Hf       5.28339000       0.46603130       0.64603396       1.61422962       0.83992510      -1.65544401
O        0.80256597       1.30568002       2.48540997       0.22417491       0.22590431       0.13656391
O        1.45151001       3.99190997       9.22214001       1.70356814       0.87558267       0.92247036
O        6.53655003       9.01050999       1.70622997      -0.11190671       0.88568040       0.79503672
O        4.49005001       2.07744003       4.93811003      -1.03650528       1.78583879      -0.77955567
O        9.00247996       4.40128004       6.81111001      -0.35363473       1.60486801      -0.90596972
O        6.97526996       1.43897996       4.88592997       1.41839277      -0.52883707       0.18636753
O        7.08077995       6.43211998       1.11510003       0.16002971      -0.97319353       0.81754065
O        0.79995802       1.43465000       7.53341002      -0.04323675      -1.69852873      -1.15334742
O        1.41833001       3.98860001       4.32421004       1.30864832      -0.19552863      -0.71142333
O        5.82963000       1.40935000       2.48637999      -0.32172688      -0.64704475      -0.49800566
O        2.03004996       1.29058002       4.99785002       1.47508093       1.31217375      -0.68879726
O        6.43473003       4.16596999       6.80597001      -0.61594742      -1.53529826       0.45807546
O        9.61608999       7.23749998       1.08201997       0.94423238      -1.42071415      -0.00761521
O        3.32882997       2.17072998       2.39235003      -0.54450619       0.84784512      -0.33468347
O        8.28546996       7.20772000       8.65820004       0.95376652      -0.54807790      -0.83501169
O        6.39543003       3.96535997       4.33398003       0.73709372       0.56189633       0.27390432
O        8.96159001       9.49521996       4.33505997       1.12480754       0.69228528      -0.66728263
O        3.99801002       9.35408002       4.29167000       0.76394845       1.59327710      -0.83890240
O        1.42552995       4.11913001       6.72051000      -0.02419982      -0.06554286       0.85466053
O        8.27094000       2.17413001       2.46099003       0.35964870      -0.22557950       0.15700751
O        5.83202998       6.37231995       8.63645997      -0.42961045       0.02067664       0.41838249
O        8.93308998       9.38279999       6.76968004      -0.83769553       0.93491412       0.86872061
O        7.10488001       6.39872004       6.27558000       0.43156618       0.31950438      -0.79146601
O        8.95819996       4.57107004       9.26159003      -0.91583636      -0.65841630       0.22483095
O        3.91867001       4.57148997       9.22344997      -0.17681572      -0.42606821       0.64325653
O        3.99884998       9.53047996       1.79973996      -1.88956267      -0.92620291       0.99358639
O        4.66691996       7.21292005       1.14107999      -1.24633097       1.07717851      -0.01331152
O        6.42165995       4.02006000       9.28348002       1.55262514       0.31670452       0.70285168
O        8.92229999       4.48856998       1.76657003       1.11082654       0.15498259       0.03176532
O        1.55981996       8.99548998       1.79777996       0.51028581       0.55150111       0.02000436
O        9.58105003       2.24095004       0.06423133       0.41126468      -0.52522841      -0.42923096
O        3.92851999       4.51754002       4.22574000      -0.75706121      -0.64596928       0.83799625
O        9.60993997       2.27160997       5.07226000      -0.39021349      -0.61386682      -0.44213131
O        1.40543997       9.01855996       4.28734004      -0.59189142       0.03887246      -0.16548802
O        9.02634003       9.42222996       1.84413996      -1.42484766       0.54332577      -0.23977884
O        6.46995003       9.05870002       9.19862995      -1.70268275      -0.25532575       0.84577466
O        4.00531998       4.54717995       6.64037003      -0.28955411      -1.10240389       1.62468312
O        8.36177002       7.14041002       3.65937002       0.21648881       0.05519069      -0.60200188
O        9.54764999       7.15409004       6.03562998       0.99555080      -0.16398401       1.06137284
O        6.48663000       8.99572000       4.21789999      -1.21770027       0.34543459      -0.17890407
O        4.00045000       4.53225002       1.73218001      -0.35223029      -0.74125905       0.91696647
O        0.85038804       6.23589997       3.65136004      -0.51046359       1.09873147      -0.68197618
O        2.12114001       6.40808995       6.07422996      -0.26972935      -0.82372339       0.12754209
O        6.45337000       9.07581000       6.73026004       1.23302799      -0.33798018       0.04534817
O        7.03208999       1.33388002       0.02683129       0.57391544      -0.10807919      -0.47098258
O        3.27315003       2.15562998       7.50581996       0.80094070       2.06293272      -0.81268111
O        3.34101002       7.20820995       3.54916002      -0.37764764      -1.24614514      -0.27736130
O        1.40032003       9.03728003       9.27016995      -0.26668343      -0.52605327       0.71226055
O        1.50123004       8.98886996       6.81087999      -0.05397436       0.86928940       0.01230238
O        5.88956998       6.29033997       3.70994996      -1.16495307       1.60982713      -0.68755157
O        1.33236000       4.06270996       1.85138997       1.00392844      -0.62546760      -0.69557284
O        2.11217996       1.39354001       9.91680000      -0.18116678       0.39944626       1.32693824
O        2.16606996       6.24514001       1.12596004       0.04683475       0.97290793      -0.39091965
O        3.92734000       9.52096004       9.27815998       1.58024156      -0.28668861       0.92103037
O        6.43341997       4.07203000       1.86592003      -1.14938799      -0.02664854      -1.00526147
O        0.95442100       6.35938004       8.57097004      -0.94914156       0.08285333       0.49940956
O        3.37494998       7.25718997       8.67097996      -0.98847348      -1.41530164      -0.47835004
O        3.89750996       9.58491996       6.79088996      -0.74708429      -0.70021682       0.26801523
O        8.27298000       2.19936996       7.53471001      -0.27551568      -0.19030977      -0.23327523
O        4.67864995       7.29721004       6.11768996      -0.86072233      -0.68923166       0.12902206
O        5.85266996       1.36848998       7.37763000      -0.72414231       1.27580943       0.61469224
O        4.61034999       2.23619996       9.89742998      -0.70375455      -0.00463380       0.65460605
O        9.01045004       9.54799002       9.29952002      -0.09726898      -0.33134489      -0.76980589
O        8.80212000       4.48210995       4.26868002       0.46040480      -0.26148572       0.81625885
96
Lattice="10.38909082 0.0 0.0 0.0 10.38909082 0.0 0.0 0.0 10.38909082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2749.14003526 stress="0.048837891774334896 0.011657214677539251 -0.00048234427463691526 0.011657214677539251 0.06148051761035908 0.00796051297617337 -0.00048234427463691526 0.00796051297617337 -0.0040365408882141645" free_energy=-2749.14003526 pbc="T T T" config_type=quench 
Hf       8.15563005       5.41513999       8.14539004      -3.73689715       1.53603023       2.27653814
Hf       4.92140998       5.49730004       0.23130916       2.34365055       0.61502212       0.54997959
Hf       2.70229997       0.18210923       8.37136004      -0.89380686       2.01220980      -2.71107946
Hf       7.73208001       8.40905997       0.15030916       0.36759725      -0.76956030      -0.59401838
Hf       0.07080913       8.23744996       7.86194001      -0.75803828      -0.16489091       2.79691543
Hf       5.10179005       0.38410921       5.79104005       2.06573937       0.10709541       1.09770297
Hf       2.44194001       5.63506998       2.87634997       0.28917098      -0.85273895      -1.34733583
Hf       5.11711998       3.24700000       2.85679001       1.31652175      -3.32149233      -1.10937403
Hf       7.80409002       0.52028401       8.23030995      -0.49467020       3.59932947       0.05017413
Hf       5.69196999       5.26107995       5.69518998      -4.56005001       1.17195436       1.73470573
Hf       7.59283004       0.32460922       3.28015003       1.91816039       4.18591867      -0.85148637
Hf      10.22110005       5.41851000       0.42350921      -0.74573258      -1.50936054      -1.00658838
Hf      10.33350004       5.89057003       5.59070004      -0.91462069      -1.95380081      -0.11057557
Hf       5.04181996       8.25470000       2.79294001       1.37279825      -2.94835703      -0.12888268
Hf      10.09319996       8.22706004       2.75467003      -0.10973654      -0.32712635       1.57628266
Hf       2.75444999       0.17300922       3.17059998      -1.27014756       3.12527841      -0.87143756
Hf       2.60063004       5.34980996       8.00543995       0.18794487       3.23630089      -0.50952563
Hf      10.20930002       0.25070923       5.71853001      -0.01977131       1.15877412      -0.86764488
Hf       7.83725002       2.83049003       0.80745302       1.15249478       0.14708624      -4.13832690
Hf       2.42938998       2.96135995       0.54104795      -0.57042784      -4.41573399      -0.59036748
Hf       0.16120918       2.91554998       7.84059999      -2.43316848      -1.88246994       1.75898176
Hf       5.14388000       2.95787005       8.42614005       1.19370650      -2.70166638      -1.03507775
Hf       2.84950996       3.13855005       5.45371001       0.75840786      -2.26324263      -0.24594181
Hf       2.67186004       7.98653004       5.25015998       0.50676631      -1.70936075       4.32191119
Hf       7.49089997       7.85802000       5.31940005       1.04006368       1.45618932       2.44828930
Hf       2.29230001       7.97991998       0.27430919       0.70857449       0.18630553      -0.70403417
Hf       0.05690915       0.22870919       0.49105503      -1.03739040       4.02234962      -2.66717084
Hf       7.61977997       5.60512997       2.66744000      -0.49971401       0.34177516       0.33183601
Hf       5.38492997       7.90181002       8.20620996      -0.79154851       0.23417193      -4.06735686
Hf       8.19945996       3.13417998       5.21550000      -0.11279935      -3.29471921       0.34733891
Hf       0.20890914       2.81939999       2.92091003      -1.28343632      -2.01698959       1.69629428
Hf       5.01283003       0.37340595       0.30860919       0.03035724       1.45063268      -0.18691783
O        1.40039999       1.34733999       1.85943002       1.32124981      -0.81261564       1.40542770
O        0.63642895       4.10485996       9.31699005       2.40697141       1.15461857       0.49046625
O        6.22761001       9.22008996       1.19682004      -0.46480096       1.11726642       0.39581341
O        4.12921999       1.52632003       3.93201998      -0.49001668       0.27467388       1.01475252
O        9.53202999       4.60773995       7.11763001       0.38856698       0.14579604      -1.07402877
O        6.74384995       1.54752998       4.64904999      -1.80869930      -1.44021934       0.75673568
O        5.97570001       6.62900998       2.05632999       0.26958919       0.10606199      -0.74471591
O        1.31582001       1.44983004       7.37315001       0.01719626      -1.12180573      -2.03943405
O        1.93729002       3.79602003       3.63747003       0.81636026      -0.37976357       1.79691860
O        6.67683003       1.65462998       2.01876003      -0.47473185      -0.54623126       1.11757342
O        1.18973001       1.35891001       4.43103004       1.34042352      -0.20405361       0.99712809
O        6.98382995       4.14221996       6.38756003       2.08980343      -0.90602182       2.45683203
O        8.76550002       6.99257996       1.47018995       0.32515843      -0.06263141       0.07968277
O        3.95379998       1.71706000       1.38625005       0.13349809      -0.01885979       1.10786081
O        9.06227001       7.24977000       9.14467004      -0.10429588      -1.59820612       0.74739934
O        7.06716999       4.09166997       3.92048996      -2.18503457       0.10979301      -2.25488324
O        9.22706000       9.15839995       4.65443995      -0.15019259       0.72547405      -0.59856500
O        3.94469997       9.36630000       4.64293996       0.71843414       1.07733175      -2.48921640
O        1.52284000       4.12959005       6.60239002       0.88188924       0.31839636      -0.03655819
O        9.46770999       1.81718995       1.36625998      -0.54714269      -0.74842009       0.16756486
O        6.41547001       7.06913997       9.82603004      -0.92393587      -0.52813223      -0.19441867
O        9.08244001       9.81863997       7.35608998       2.36431956      -1.01991357      -3.01197345
O        6.74631996       6.66943996       7.04290004       0.02610913      -0.08868632       0.06875222
O        8.54937005       4.52205998       9.88962001       1.03844404       2.45685014       0.71532092
O        3.81670003       3.85835000       9.87524005      -0.17417826       2.15820466      -3.09988928
O        3.81258003       9.36165005       1.75992996      -1.50385497       1.51375965       0.92423554
O        3.62991000       6.69285001       1.38991002      -1.39214833       1.11139308      -3.00076030
O        6.15329996       4.50440995       8.74710000       0.79808052       1.72434504       1.21929004
O        9.06836996       4.16226000       2.01579997      -0.82171556       1.75441436       0.18643534
O        0.78087804       8.97989002       1.09532995       0.82336254      -2.48265235       2.81416672
O        8.59015003       2.29458000       9.02588003       1.43182957      -1.55219223      -0.22854730
O        4.41955996       4.08442005       4.48928001      -0.37595762       0.57854797      -0.61043372
O        9.04389004       1.52072000       4.06262997       1.57223774       0.03521188      -1.08294141
O        1.51565002       9.04909996       3.56494005      -0.30329746      -0.93063661       0.85030365
O        8.90227998       9.59359003       2.05629997       0.57297298       0.05117711      -1.42995101
O        6.33848997       9.51648999       8.86766997      -0.07052655       0.56259684       2.48153424
O        4.19705005       4.08133999       6.87926001      -2.03288432       0.04563801       1.17997408
O        8.86683999       6.67237000       4.27010998       1.90041537      -0.87167584      -2.05149350
O        9.27390005       7.20424999       6.67224003      -1.21410435      -1.65384308      -1.85758300
O        6.83354999       9.05257002       3.71765002      -3.27233015      -2.78959894       1.29186570
O        3.78944997       4.25908996       1.71455997       0.15840799       0.54054219       2.24567594
O        1.60933998       6.31901998       4.60914996      -2.24620446       0.09834263       0.63981437
O        1.65721000       7.03415003       7.19557001      -0.41196715      -3.17710672      -0.35166387
O        6.17058003       9.05837005       6.45372005       1.01692199      -0.30610158      -1.94009867
O        6.29083001       2.13697998      10.06080002      -1.66286353      -2.25970439      -1.17408870
O        3.89579997       1.49576997       6.78833999      -1.70413709       1.14912984      -0.93111953
O        3.57575998       6.95339002       3.70752004       2.52354905       2.24667858       0.62271528
O        1.05100001       9.30904000       9.25095003       0.91700151       0.32185417      -0.87309066
O        0.97284901       9.03637000       6.39255999       1.51199252       3.26782965      -3.41483897
O        6.44942998       6.40149004       4.38815000       0.49851979       2.69746324      -0.61816978
O        0.93896904       3.94468999       1.44399002       1.85074906       1.53955757      -1.57485424
O        1.24267998       1.46255003       9.79048003       0.57287329       0.63727788       0.70876729
O        0.90550297       6.51837001       1.93906001      -0.16436409       0.82340927       0.01764538
O        3.49227002       9.41402997       9.66997998       1.99089677      -2.29539076       3.67692208
O        6.51402997       4.31739998       1.31314004      -1.72916296       0.36067966       1.12997766
O        1.53049000       6.44918002       9.64116002      -0.22632323       0.11884939       1.16723004
O        4.12125000       6.32736003       8.91099996      -0.48151565       0.57870059       1.32347035
O        3.81073004       9.25236003       7.24651998      -0.67466822       0.77415426      -0.13912356
O        9.21057002       1.93831002       6.51881996       0.83009384      -0.74558670       0.63498478
O        4.12301001       6.72830995       6.42913998      -0.10437455      -0.47887306      -1.01424433
O        6.41179996       1.32673999       7.17634999      -2.54902103       1.32734353      -0.09960680
O        3.92613996       1.54384996       9.35125005      -0.63275471      -2.20621966      -0.89503071
O        8.70134998       9.94649997       9.64229004       1.90004509      -1.30638713       5.47279701
O        9.78920996       4.11206999       4.58429998       0.86924334       0.57325205      -0.31851878
96
Lattice="10.29921036 0.0 0.0 0.0 10.29921036 0.0 0.0 0.0 10.29921036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2755.81384248 stress="-0.005468042122363242 -0.0031649799367737723 0.00041420174366833454 -0.0031649799367737723 0.0528682090166223 -0.003686650175341268 0.00041420174366833454 -0.003686650175341268 0.048401318271189694" free_energy=-2755.81384248 pbc="T T T" config_type=quench 
Hf       7.49104002       5.39985004       8.09830000       1.47678890      -1.18875122       1.22337366
Hf       5.16596002       5.49192003       0.17798961       0.58654399      -2.43014547       1.49841807
Hf       2.58634996       0.38608969       8.32544002      -2.37478205       1.14528980      -2.88094754
Hf       7.84594999       8.15847005       0.42218966       0.17993595       0.67779961      -0.72502455
Hf       9.97706002       8.02792004       8.09799000       1.27781771       0.36314478       0.92222153
Hf       5.51155002       0.24888969       5.44635005      -0.52303759       0.36214289       2.18889448
Hf       2.51177997       5.43164998       2.93808005       1.43954417      -0.66191849       1.09430189
Hf       5.09975999       2.91802995       2.82402000       0.26560863       2.05338840       1.02426478
Hf       7.66726003       0.31231799       8.03839001      -1.11925054      -1.95223460       1.18699828
Hf       5.45990000       5.39170995       5.46148999      -1.28513790      -0.27086848       0.45375356
Hf       7.65028003       0.24188962       3.09043997       1.22889868      -0.34806756      -1.28318509
Hf       0.21478962       5.22836005       0.37788967      -1.95507374       1.50823262      -0.21336799
Hf       0.30558962       5.40262001       5.47607995      -0.67860792       0.34186412       1.83523415
Hf       5.02511996       8.18038996       2.87592998       1.10231470       0.22775537       3.52491972
Hf      10.26259996       8.09531004       2.64698996       0.29533782       0.43795662       1.65137587
Hf       2.28166997       0.41718960       2.87688996      -0.77296523       0.28292982       0.55010273
Hf       2.45777998       5.45473000       7.98072000      -0.67417057      -0.88343834       1.05286468
Hf       0.30298969       0.39998961       5.57881004       0.19790065      -1.12259970      -0.12068519
Hf       7.91660000       2.90778996       0.40578961      -0.04753106       4.34835266       2.32308704
Hf       2.72562000       2.98981998       0.32677098      -0.82493008       2.86064750       1.09630207
Hf      10.20820005       3.10835998       8.10737000      -0.88646664      -0.93918666      -0.33544235
Hf       5.07433000       2.82539999       8.24111998      -1.07238037       1.63461873      -1.28862435
Hf       2.88953997       2.96282997       5.52358001       0.81728032       0.26598402       0.79542319
Hf       2.74593005       8.32503001       5.50060999       2.49413354       0.10286523      -0.77784709
Hf       7.94489996       8.11868997       5.61520004       1.70126798       1.09765447      -2.76765203
Hf       2.84923998       8.22042001       0.47988965      -1.56220284      -1.26067350       0.88528132
Hf      10.28710003       0.26571798       0.19037802       0.92058010       0.82490438       1.36103599
Hf       7.56011003       5.58302005       3.14061999       2.11969020      -2.27539993      -3.01237601
Hf       4.99759996       8.20422996       8.17053001       0.52161273       0.97922398      -0.92690701
Hf       7.96033003       3.09142004       5.74702004       0.58945242      -0.65224585      -3.39162842
Hf      10.16490001       3.14992996       3.13744001      -0.49141322       0.09143805      -1.48141964
Hf       5.10292998       0.32478962       0.61519398       2.82500479       0.21435529      -1.12440242
O        0.61318604       1.47125003       2.38984999       0.74250019      -0.57879023      -0.73021436
O        1.17898995       3.86864995       9.42569004       0.66368289       0.97147806       0.66582681
O        6.46557999       8.99363003       1.73239001       0.92023839       1.92081959      -0.97028145
O        4.57758003       2.03647996       5.07345004      -0.28262437      -0.90743476      -0.57985918
O        9.22504999       4.63831005       6.87428005      -0.74716413      -1.35247767       0.81458459
O        7.15930998       1.34911004       4.74951999       0.59784576      -1.16849231       0.40580272
O        7.22539002       6.44457001       1.03148003      -1.11242880      -0.87565242       0.44319373
O        0.86701503       1.28240000       7.48905001      -2.42633457       1.80945116      -0.54924599
O        1.44771005       4.04675997       4.24626999       0.97788724      -0.70362771       0.68295069
O        5.72301001       1.09046000       2.29256004       1.28637460      -0.40973323       1.16805654
O        1.93550001       1.41824998       4.58995000      -0.12961104       0.02494078       1.85363286
O        6.71820005       4.02872996       6.81837995      -3.77282852       1.02374140       1.46927060
O        9.81768005       7.41535998       0.75237905      -0.28028915      -0.88714266       1.37298641
O        3.39370002       2.03223998       2.13325000      -0.80438447      -0.86892308       0.22044068
O        8.41489001       6.99652004       8.79992001       0.24330713       2.12538941      -0.33247975
O        6.68312001       3.75214003       4.27920995      -0.28082901       2.10774092      -0.46643177
O        9.27026002       9.64985998       4.04955002      -1.18270657       0.70293026       1.02090706
O        4.10470003       9.69673004       4.46546005      -2.70323168      -1.14484370      -1.92263434
O        1.32960004       3.98301002       6.85864997       0.54311306       1.23743488      -0.98135707
O        8.43472999       1.99083005       2.12626003      -0.19364988       0.29738172       2.15727699
O        5.83219997       6.46005003       8.61456996      -0.01331506      -0.85369430       0.71950190
O        9.09855004       9.56574004       6.70117998       0.92324632       1.60986797       0.78706553
O        7.18408998       6.36849005       6.01565002      -0.31320296      -0.86330949       1.06800641
O        8.83732005       4.33484000       9.50577001       0.99527974       1.65089966      -1.48307791
O        3.66771998       4.38537998       9.25199005       1.08059498       0.73015361       1.88218317
O        3.71843999       9.56627004       1.91346001       1.65459114      -0.57784757      -2.38848267
O        4.66462999       7.15959001       1.14631004      -1.90074281       1.13965108      -1.48906944
O        6.29352004       4.10612997       9.39565003       0.64885968      -0.28956362      -0.59560651
O        9.13393999       4.64148004       1.73992996       0.54148187      -1.02486695       0.73243758
O        1.35656997       9.28016004       1.55588997      -0.69379328       0.77580932      -0.94945917
O        9.51843000       2.10533997       9.96891005       2.86888353      -2.56527864      -0.38077073
O        4.20724999       4.21997003       4.02477002      -2.92937096       2.44862252       2.46496758
O        9.70360002       2.27468000       5.12983997       1.37074854      -1.35985684      -0.59813080
O        1.29874999       9.27029000       4.12753997       1.21304045      -0.84422724       0.56256307
O        8.99004004       9.67059002       1.62117996      -0.13763852      -1.07133117      -0.75493018
O        6.48473003       9.19500998       9.42977996      -2.19466317       0.07540496      -0.04873040
O        4.07370002       4.21422997       6.88000002       1.01563625       2.39040773      -2.18551690
O        8.43570996       7.26744005       3.67951999       1.08472386      -0.08275629      -1.09533454
O        9.82387997       7.31392996       6.22452995      -0.49418206      -1.00451953      -0.11808724
O        6.45199996       9.05915999       4.27384005       1.34355628       0.72863176       0.08592172
O        3.70510004       4.47806000       1.55997999       2.22273216       0.82286884      -1.23003440
O        0.75471903       6.23311002       3.77013996      -0.44375927       2.85136826      -1.20871094
O        1.99691997       6.55038997       6.43042003       0.07530252       0.40055164      -1.87692036
O        6.81979002       9.12809003       6.89391004      -1.98167764       0.03499163       0.08610390
O        6.96864996       1.45251999      10.22239998      -3.54186401      -4.25968303      -2.33810680
O        3.12669000       2.28981005       7.67718002       1.03766376      -2.78813820      -0.16551115
O        3.44808005       7.32397004       3.54261002      -2.24273885      -1.81581824       1.98135951
O        0.99847899       9.45256995       9.11101003       1.19004275      -1.36870171       0.77907241
O        1.70267998       9.53481996       6.69325000       0.26980990      -0.75777712      -0.61786417
O        5.90664998       6.35811998       3.63215001      -1.56587796       0.52017366       0.78368487
O        1.41252002       4.13307003       1.66467002      -2.37158171      -0.39120865       0.04723685
O        1.94552001       1.30180000      10.13260003      -1.84184365      -2.11888370      -0.37670661
O        1.95083997       6.76488997       1.66698003      -1.15194649       1.00808659      -3.70617444
O        3.79088999       9.64645001       9.51632999       1.40836445      -1.37478937       1.59977160
O        6.19335002       4.06019003       1.63896999       0.80783277       0.29006422      -0.44726192
O        0.64971796       6.36084999       8.84855000       1.40250192      -0.44538533      -0.01566378
O        3.27104002       7.17672996       8.93787999       0.53282926       0.34293286       0.74370467
O        4.28402998       9.55345000       6.93967004      -2.35005484       0.65468750       0.23888612
O        8.32408001       2.09603000       7.73718003       1.04458616       1.15703694      -2.14308640
O        4.61096997       7.21486999       6.12042996      -0.36787354      -1.26343450       0.53971811
O        5.81390003       1.21902000       7.32444000       1.01036248       0.59066224       1.34250452
O        4.31713999       2.01418001      10.03230004       2.96884979      -1.39395081      -1.01930968
O        8.92587997       9.62863001       9.30379003      -0.07289396      -0.40304810       0.02238948
O        9.03345996       4.57771001       4.31062996       0.06686960      -0.46401154       0.68469903
96
Lattice="10.21651911 0.0 0.0 0.0 10.21651911 0.0 0.0 0.0 10.21651911" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2757.38337347 stress="-0.03505576727362018 -0.00329420906626676 0.000718817953681627 -0.00329420906626676 0.01427346940600171 -0.00379865921833329 0.000718817953681627 -0.00379865921833329 0.005839374166706103" free_energy=-2757.38337347 pbc="T T T" config_type=quench 
Hf       7.45440001       5.40538995       8.02934003       3.53687763       3.51539667       1.44177562
Hf       5.38037000       5.36778999       0.39968085      -3.72690209       1.16262788       0.52296899
Hf       2.56343999       0.29538092       8.18644997      -1.24639506       0.63081792      -3.84106999
Hf       7.87609000       8.12323005       0.46168092       1.21810390       0.75045389      -1.12972104
Hf      10.11729995       8.18559996       8.10839995       1.29858409      -1.46448670      -1.61693351
Hf       5.44414999       0.19918085       5.53686000      -1.06477703       3.07036519      -1.27190000
Hf       2.34854000       5.46825005       3.01529998       0.52290369      -1.80093649      -0.68356680
Hf       4.92387999       3.23766997       3.01429998       0.47891923      -3.37052442       2.18206633
Hf       7.67924996       0.28695096       8.13037998      -0.83719433       1.51696320      -1.37693026
Hf       5.19223005       5.60933997       5.42484997      -0.12876568      -0.44748484       1.77403644
Hf       7.51621005       0.50668091       2.91403997       2.72750303      -2.25323460       1.45581053
Hf       0.27178086       5.41625001       0.32198085       1.39245706      -1.90645993      -1.63151274
Hf       0.32678088       5.22905998       5.60931004      -2.19123137       0.68815080       0.20752038
Hf       5.05124995       8.15255003       2.97831996      -1.43295775      -0.02776834      -0.08161501
Hf       0.02888087       7.96522004       2.80106999      -0.21684840       3.10566789      -0.79257272
Hf       2.39289002       0.31038092       3.14669003       1.31074211       1.50544467      -3.41761183
Hf       2.60108000       5.69654001       7.90017003      -0.15783573      -4.13550675       1.22536757
Hf       0.05748089       0.28648090       5.36609998       0.13076237       1.41314956       1.63719692
Hf       7.89560999       3.03763002       0.46778090       1.62309615       0.21604843       0.85964018
Hf       2.78569995       2.88759001       0.62801096       0.45774595       0.56600329      -2.34290342
Hf      10.17110004       2.99898001       8.19456005       1.21349611       1.64895856      -2.71335627
Hf       5.20220995       2.96626998       8.39852999      -2.73011750       0.69856511      -1.10330224
Hf       2.92015997       3.00068004       5.65265005      -0.76437608      -1.28014289       1.56738471
Hf       2.75117997       8.22666995       5.37371997       0.09161747      -0.81866318       3.48932309
Hf       7.93095996       8.04610003       5.41502004       1.44887533       2.27838059       1.87289278
Hf       2.85856999       8.10354997       0.28328088      -1.01690977       0.88059524       2.33431711
Hf       0.30098090       0.37764198       0.41781099      -0.49443568      -1.65614942       0.95803088
Hf       7.58720004       5.72218000       2.89433997       1.13923180      -4.72873160      -0.21570667
Hf       5.03390996       8.32818997       8.12970998      -0.00826400      -1.33304773      -2.39364920
Hf       7.76735998       3.05763999       5.59883004       2.20299018      -1.33628881       0.56774554
Hf      10.10379995       3.11955996       2.94115001      -0.92065741      -0.30702963       1.52381961
Hf       5.40418001       0.17228086       0.61452495      -2.11169535       2.26386196      -1.13847547
O        0.70567398       1.29858997       2.41612003       1.00271551      -0.81878438      -1.28754414
O        1.54291997       4.19228997       9.35959999       0.10626233      -2.04319657       1.84677832
O        6.38604001       9.06733000       1.82773997       2.10535093      -0.58209695      -1.69937115
O        4.60799002       1.95794000       4.72566001      -1.25792757       0.90451870       0.88552869
O        9.10710996       4.23608002       6.68424999      -0.95145948       1.62476097      -0.06546379
O        7.19779997       1.18072996       4.74978999      -1.02611785       1.32187546       1.13618156
O        7.01837000       6.32640997       1.05391997       1.32439261       2.15071199      -0.36496819
O        0.84956405       1.30009997       7.60262995      -0.19860198       0.09975635      -0.87578238
O        1.21449004       4.06294997       4.27618997       1.30850092      -0.46672016      -0.21781152
O        5.89314997       1.24100998       2.32408002      -1.77306657       1.63454939      -0.35617530
O        1.89202997       1.35547003       4.76770997      -0.12259699       0.07159635       1.44644570
O        6.38774995       4.19871003       7.19518005      -1.15870463      -2.86545194      -2.58135817
O        9.52912003       7.02736003       1.04293997      -0.49944981       1.83773719       0.88804867
O        3.44783000       1.82513997       2.29348002      -0.53337901       2.56288880      -0.80259356
O        8.43328996       7.28094997       8.63755996      -1.67455652      -0.42413474       1.47403649
O        6.36964995       4.09931996       4.72427996      -1.20862430       0.15542720      -2.09893714
O        8.86746005       9.48447997       4.23340002       3.69137550       1.56955889       0.68016601
O        4.08145004       9.44139998       4.33241004      -1.72281052      -0.16779304      -0.73467732
O        1.37318997       4.08613002       6.91317000       0.36011934      -1.40170907      -0.48601432
O        8.56219005       2.02604996       2.22539999      -1.39239272       0.63196768      -0.60260249
O        5.67506999       6.40956998       8.49019005       1.80061667       0.38217744       2.11450272
O        8.93080001       9.50750995       6.91921000       0.71752521      -0.11875161      -2.40366830
O        6.91771001       6.56806998       6.07106002      -1.20984382      -2.12884696       0.18281406
O        9.09391001       4.56585996       9.20041998      -1.75912111      -0.88729310      -0.28656494
O        3.96379998       4.54355004       9.26989997       0.86655197      -0.31520134       0.86753394
O        3.81408997       9.52269997       1.72961000       0.36488691      -0.85048682       0.26060678
O        4.53540002       7.21045998       1.04636996       0.46997079      -0.56124714      -0.51327618
O        6.61916003       4.24563001       9.64331998       0.70744212      -1.96992006      -0.95690748
O        9.04630001       4.42134004       1.36981004       0.44681489       0.00301799       2.73834869
O        1.34002000       9.15037998       1.69780996       0.09698040       0.06983789      -0.79207909
O        9.76050999       2.15627002       9.95166004      -1.18889170      -0.75747977       1.33791876
O        3.54235998       4.29097000       4.31170004       2.69107645       1.57223368      -2.92219709
O        9.51428003       2.17424997       4.88177996       1.20193704      -1.57688896      -0.84997204
O        1.34752996       9.22562996       4.13543004      -2.09592633      -2.33027496       1.95288395
O        8.90852003       9.56810004       1.71766004      -0.08435003      -1.19775554      -1.77506328
O        6.39106000       9.29233003       9.33887997       1.43359628      -1.28554260       0.99423556
O        3.92996000       4.56892001       6.60808001       0.22168898      -0.48214683       0.79242628
O        8.41491003       7.34885999       3.48440003      -0.49323713      -1.06300885       0.06118398
O        9.55788996       7.00859004       6.14217997      -0.01954766       0.93297181       0.02216973
O        6.45167001       9.03604998       4.35254997      -1.51016694      -0.99247556      -1.96538833
O        3.97728997       4.40658003       1.67297002      -0.89789991       0.29121846      -0.07346497
O        0.86694500       6.49662004       3.72388995      -1.49613138      -0.13839356       0.62238946
O        1.89484002       6.35582997       6.20678004       0.21182321       2.24851750      -1.54079549
O        6.42714995       9.30777996       6.70837997       2.84475746      -2.23870601       3.80954523
O        7.12769003       1.23696996       0.01108084       0.62492465       0.21681966      -1.42692113
O        3.56455997       2.08018995       7.55976000      -1.36484020       0.25819344      -0.81316588
O        3.28970996       7.09893002       3.66250001       1.26460683       0.58083328       0.84123605
O        1.41823001       9.10081995       9.36593004      -1.59346583      -0.53419590      -0.30988965
O        1.42597004       9.22075004       6.75418002      -0.26381735      -0.82198009      -0.92250511
O        5.76009002       6.19345995       3.41257004      -0.95583557       1.73481750       1.00752451
O        1.37743003       3.83738996       1.82353005       0.63104823       1.63549506      -1.33906666
O        2.00376998       1.11669997       9.86600005       0.37083575       3.20608499       3.76797508
O        1.91921000       6.55300000       1.25559998      -0.48276972      -0.93850725      -0.17853261
O        3.98696001       9.62968000       9.33710996       0.91175811      -0.56486667       2.14403901
O        6.45130998       4.00132004       2.04179995       0.93000857      -0.00129542      -1.81987829
O        0.70041799       6.28994997       8.80878004       0.73562557       3.28490913      -1.44381350
O        3.28660005       7.34305997       8.63276004      -0.41389054       1.11287346       2.29230646
O        3.95848003       9.62251996       6.88770001      -0.58838606       0.03081836      -1.31572214
O        8.54978004       2.04981001       7.26297002      -1.25055609      -2.09774155       2.44208920
O        4.27832001       7.15830005       6.43552995       0.38945244       0.58587289      -2.17656751
O        5.98802997       1.54754999       7.37854000       1.87751579      -2.14770513      -0.46011145
O        4.61369002       2.03961004      10.10520002      -0.18541192       0.10819764       0.67496169
O        9.12668000       9.49007996       9.26828004      -0.13403014       1.71515030       2.96585198
O        8.98622003       4.49247000       4.00699000      -1.94689696       1.19021357       0.34005250
96
Lattice="10.46574658 0.0 0.0 0.0 10.46574658 0.0 0.0 0.0 10.46574658" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2746.31764874 stress="0.04634369554894956 0.01376141375661247 -0.010254878767233602 0.01376141375661247 0.04402309320602964 -0.0042340563405629745 -0.010254878767233602 -0.0042340563405629745 0.04996109426439585" free_energy=-2746.31764874 pbc="T T T" config_type=quench 
Hf       7.71737999       5.51394996       8.30193003      -2.66543583      -3.60192177      -2.54712024
Hf       5.09837003       5.29035996       0.09385347       2.17628811      -0.48657408       2.64281772
Hf       2.28699001       0.27539900       8.09862997       1.89025085       0.07489536       0.79757507
Hf       7.96566005       8.19647005       0.23235339      -3.96564550      -1.67144311       1.13178067
Hf      10.32170002       8.13500996       7.86117003       2.45618006      -2.60978041       1.38631922
Hf       5.19535997       0.53485344       5.78880998       0.06078770      -3.27890793      -1.76878048
Hf       2.62671997       5.97587003       2.98017000       4.24993908      -0.79929198       0.00155798
Hf       5.15432001       2.96338996       3.31312999       0.69752326       0.29768303      -1.50460410
Hf       8.44080002       0.37715338       8.14242996      -4.75432682      -1.06489660      -2.09400499
Hf       5.09260005       5.30905001       5.93655001       0.67377560      -0.73277097       0.45656137
Hf       7.69240003       0.25232496       2.80752998      -0.63953026      -3.17168407       1.18297023
Hf      10.31030000       5.32545004       0.35589504      -1.45382644      -0.73383649      -1.87942173
Hf       0.09095341       5.78147998       5.01674997      -0.55581929      -1.05063284       3.56106953
Hf       4.93095000       8.68660995       2.84004004       0.81935787      -3.14703089       2.93745518
Hf       0.05185338       7.89164001       2.37524996      -1.34158764       3.37518611       3.44542673
Hf       2.70027000       0.47670105       2.93788002      -1.99203552      -1.02480294       2.23690154
Hf       2.44246998       5.58435000       8.11057997      -0.05110018      -1.85374421      -1.54695512
Hf      10.43270004       0.03585345       5.30204999      -2.54372254       2.23769736      -4.35985333
Hf       7.51395005       2.96780996       0.66055344       1.71377605      -1.16876242      -1.43775233
Hf       2.40301998       2.89879003       0.50335343       2.83683755      -1.26801935      -1.51677240
Hf       0.07745343       3.17653996       8.31335999      -1.38293229      -0.30700645      -2.88529472
Hf       5.44593004       2.35041997       8.28483999      -0.33356883       1.29032229       1.43757843
Hf       2.19130996       3.04248002       5.54311004       3.16699325       0.73709494       2.64399689
Hf       2.88839995       7.91554001       5.79200004       1.00884027       1.50282070      -2.68821871
Hf       7.62196001       8.02536001       5.51019004       0.31457071       0.52061984      -1.72783145
Hf       2.34721002       7.74584996       0.04085346       1.29753053       1.64443835      -0.55890062
Hf      10.46270000       0.37245342       0.38595340       0.63975079      -1.31100815       0.13664940
Hf       7.81988005       5.52996004       2.91287002      -3.50867382       2.77764574      -1.69826943
Hf       5.34375997       8.43807003       8.29473002      -1.63207999      -0.69297890      -0.66221549
Hf       7.98160995       3.03160004       5.37936004       0.02845581       0.19032060       3.19817082
Hf      10.36199995       2.88631999       2.97609004       0.97242226      -0.15266567      -1.50629854
Hf       5.30721997       0.13495340       0.27154803       1.00900836       0.01263241      -1.96117068
O        1.20272998       1.36253000       1.89315005      -0.42194833       1.48040491      -0.46119890
O        1.43370001       4.08073002       9.48500000      -0.40380058      -0.89370485      -1.46286092
O        6.38538998       9.10944998       1.46585005       0.38053293       1.70856901      -1.21051049
O        3.58380999       1.37084995       4.40561997       0.78708032       2.42849877       0.46010781
O        8.29726001       3.91474998       7.23498003       0.68327161      -0.91559704      -2.14319990
O        6.25939997       1.78110000       4.74508002       1.26548849       2.95963135      -2.17454350
O        6.77032003       6.46776995       1.17890000      -1.15766069      -1.54144037       0.72195338
O        1.58524998       1.95818001       7.28673001      -0.72463455      -0.87940288      -0.04459528
O        1.63590995       4.48333996       4.22467004       0.00816740       0.67516694      -1.07082776
O        6.19353003       1.49843002       1.65410005       1.43004636      -1.06206499       1.65755291
O        0.96786900       1.91636998       4.57571001      -1.89700509      -1.28203496      -1.58192809
O        5.87001005       3.99686998       7.05939997      -0.65549397      -0.42439648       1.10041759
O        9.03469995       6.99444002       1.28324004       4.11037858      -1.27483318      -0.61554215
O        3.77118003       2.50707001       1.90676002      -1.18173334      -2.26087693       0.74596946
O        8.90839001       6.49053002       9.25551004       2.50492243       4.12881119       1.47745346
O        6.82922000       4.48227005       4.47203005       0.50867346      -0.13857623       0.01503518
O        8.87941999       9.49953002       4.50232996       0.99759770       0.60419949      -0.11541737
O        3.84786998       9.44451996       4.42589003      -0.14590333      -0.12704790      -0.86969009
O        0.42881795       4.27060001       6.71521997       1.59713789      -0.11470359       0.17078870
O        9.17385001       1.75738996       0.99670998       0.42967705      -0.24920380       0.63863797
O        6.20885000       7.06095005       9.37110003       0.17342594      -1.56285671      -1.50579038
O        8.93789002       9.08089000       6.97856997      -1.85781072       1.90391682       0.83640476
O        6.63525005       6.50277997       6.55226997       0.77999809       0.31756632       0.75418847
O        9.11383000       4.07693001       9.50951999       3.18251274      -0.46567077       1.47146304
O        4.27600997       3.45528999       9.67516000      -0.13571311       0.50571310       1.34222585
O        3.99006997      10.04080001       1.78248996       0.11474132       1.41990697      -0.54748188
O        3.46110999       7.53263999       1.78342999      -0.36891202      -0.09308395      -0.07585400
O        6.83842002       4.22778004       9.80897001      -2.55167317       1.75714224      -1.42412761
O        9.01544005       4.37740997       1.75061998       1.70529037      -0.97663889      -0.51537998
O        1.10041998       9.01599997       1.06844001      -0.16926579      -0.15795382      -0.73928876
O        9.85851004       1.08788003       9.05655997       2.20337853       2.97237770       0.14829754
O        4.32820997       3.94563000       4.73520004      -1.98704422      -0.27771565      -1.32104749
O        8.95219000       1.66589997       3.47784995      -1.45943283       0.01533029       1.52229639
O        1.09712003       9.75511998       3.60734002      -0.11940952       0.80916628       0.73940681
O        8.93649996       9.40604997       1.73537997       0.51994863       1.49124899      -0.03392026
O        6.49931999       9.60897996       9.23478996       1.26553406      -0.16618793       0.32618029
O        3.13741000       4.15097998       6.99528000       0.05465827       0.77159246      -0.68077838
O        9.48278001       6.50734000       3.54699997       1.09535338      -0.57874030       0.91258262
O        9.31233005       6.48333995       6.40915005      -0.21005405       2.23008549       0.21636599
O        6.41317005       9.84771996       4.10457005      -0.42957974       0.69707371      -2.78407513
O        3.96010999       4.88255001       1.78655004      -0.43105509       1.14046368       0.14507517
O        1.29208998       7.19169004       4.28338999       1.38170462       0.29635575      -1.20556802
O        1.57320004       6.91894996       6.82059999      -2.49581042       0.05782987       0.42025011
O        6.18478004       9.09367004       6.34491998      -1.51208427       0.20293386       2.53899461
O        6.90284004       1.42671998       9.76904999      -0.10459280       1.26717732      -0.58888579
O        4.14024003       1.63464004       6.99446001      -0.43759005       0.05174129      -1.39865056
O        3.99961002       6.95968997       4.17918004      -0.11122501      -1.33656688       1.30354679
O        1.31653995       9.07859999       8.92839005       0.41098280       0.05673535       0.39751581
O        0.87513903       9.57343001       6.58629997       1.78550437      -1.37544185       1.74871570
O        7.23431001       7.39449999       3.66012998      -1.37965845      -0.95004546       1.49892552
O        1.10967997       4.04202999       1.33001000      -1.62596913      -1.01704800       2.50321916
O        1.79496000       1.13835005       9.93381999      -0.70002188       0.88835610       0.77496065
O        1.18677997       6.39026995       1.71320996      -1.10411039       1.14547889      -2.15018881
O        3.97254005       8.79356999       9.88527996       0.18015396      -0.45603483      -1.00318333
O        6.58877000       4.00348998       1.99432996      -2.16600679      -0.71338266       1.67651044
O        1.07484997       6.44455002       9.27801004      -1.92194898       2.33768311       2.52876294
O        3.52635000       5.99879995       9.68372998      -0.09025795       1.92174080       0.38377230
O        3.39599997       9.37716995       7.01474995       1.72205879       0.20800342       0.97690207
O        9.36563000       1.55745997       6.46472997      -0.71205214      -1.52816262       0.04853494
O        3.96603004       6.64586002       7.00603000       0.73539788       1.09677072       0.19799038
O        6.72802000       1.21722996       7.14515002       0.36209730      -0.42107611       0.10734358
O        4.26849001       0.80613501       9.13978003       0.01082622      -0.68450384       1.56190378
O        9.23789996       9.30751999       9.63521999       0.23042506       0.01909971      -1.35118035
O        9.51886998       4.02969004       4.39415998      -1.13951132      -0.17537590       0.15209663
96
Lattice="10.4096951 0.0 0.0 0.0 10.4096951 0.0 0.0 0.0 10.4096951" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2748.12316197 stress="0.06008779019751878 0.0022387578394503058 0.0023829355643035484 0.0022387578394503058 0.05726811604215365 0.004373624810790898 0.0023829355643035484 0.004373624810790898 0.028330354544392068" free_energy=-2748.12316197 pbc="T T T" config_type=quench 
Hf       7.82917999       5.89977995       8.39266001       0.45722447      -0.67211908      -0.44164701
Hf       5.13115003       5.34102999       0.19040488       0.33040520       1.14816874      -1.08069893
Hf       2.68755999      10.37530001       7.69394004      -3.00361948       1.13438984       3.32239434
Hf       7.69188995       8.10095995       0.78067102       2.22472890       2.85499760      -1.30035002
Hf       0.10350485       8.14644001       8.30128995      -0.19064172      -1.21172759      -0.85216554
Hf       5.19854000       0.58386804       5.49798998       1.82436834      -0.11016721      -2.78872143
Hf       2.38586995       5.30623996       3.10923998       0.52540264      -1.72723022       1.58761306
Hf       5.28845999       3.24991004       2.79239998       0.17364857      -0.83313761       1.21383183
Hf       7.66235005      10.31000915       8.16583005      -1.65182629       1.36022154       4.34019184
Hf       5.16481998       5.32904999       5.67289003      -1.43566111       2.44872427      -0.90856568
Hf       7.77276995       0.54290495       2.97735996      -1.10916825      -0.77356303      -0.34437333
Hf      10.18699997       5.17929997       0.36620485       1.52691027       1.20810535      -1.05346352
Hf      10.10629996       5.65110004       5.60440996       0.69826199      -0.70917032       2.75616718
Hf       5.37985004       8.17986002       3.03245005       0.37803126       0.75131043       1.24887929
Hf       0.14050486       8.33436998       3.10634004      -2.54982820      -0.60354859      -1.93649791
Hf       2.69778002       0.48854604       2.90040005       1.95267391      -0.68328703      -0.99267229
Hf       2.55563001       5.55018002       8.34276998      -0.85311719       0.80916513      -3.39077372
Hf      10.37349997       0.68930492       5.69695995      -1.02065431      -2.27806062       0.49250327
Hf       7.57712004       2.74754003       0.23360490       1.39729928      -0.63030593      -1.03246475
Hf       2.72879997       2.84841996       0.22028403      -3.80380578       0.01757058       3.61419974
Hf      10.37330000       2.85354997       8.28737000       0.54910701       0.39769171       0.66016589
Hf       5.10256001       2.70601003       7.97455002       0.61678563       1.07616454       0.03016828
Hf       2.33766005       2.79461995       5.54662001       0.72463019       4.83761205      -0.41881508
Hf       2.77523002       8.30317005       5.13777997       2.84800857      -1.90331944       2.94608720
Hf       7.91903002       8.17797004       5.56997999      -0.58832432      -0.22617413      -2.05266823
Hf       2.58293995       7.86436996       0.66750494      -2.15944108       1.06776723      -1.22765007
Hf       0.06230494       0.45280487       0.17479502      -1.83501655      -2.67505790      -0.03758678
Hf       8.14189004       5.62242997       2.90276003      -0.90211790      -1.50691974       1.10728581
Hf       5.17586998       8.29150005       8.05592001      -2.39561831      -2.37950397      -1.90067583
Hf       7.91656001       3.18586002       5.58825005      -0.04371214      -0.54514446      -1.94964036
Hf      10.26679997       2.86709995       2.60593996      -0.44770238       0.45795128       2.50687966
Hf       4.91776003       0.11690494       0.04759281       1.42118579      -2.78087726       2.24007360
O        1.05808003       1.41820000       2.17204003       1.62369073      -1.70669957      -2.47020425
O        1.30762999       4.40051997       9.30366000      -1.21722895      -1.53221110       0.24434747
O        6.21986996       9.78986001       1.77559002       0.42621908      -1.96018493      -1.37320054
O        3.98772997       1.71124999       3.78348998       1.04688675       1.09090632      -0.25430688
O        8.54168999       4.76229997       6.61625002      -1.79461580      -1.29862745       1.67717165
O        6.61802997       1.53387003       4.46005000      -0.20902617       1.62233588       0.49843456
O        6.87227001       7.00363995       2.31007998      -1.31566224       1.13421570      -0.65013377
O        1.25954000       1.49865997       7.22784001       0.39429500       0.53084603      -1.45036044
O        1.32824004       3.70268004       3.73961999       0.16641559      -0.32176795       1.88058062
O        6.76066996       2.09712999       1.97191000      -0.43848670      -1.41937677       1.31687528
O        1.74234999       1.25746004       4.58218997      -2.76310616      -1.45467948       1.82069148
O        6.01910004       3.73508001       6.43305000       1.62177166      -0.46195918      -0.26488837
O        9.30718004       6.57449996       1.52331002      -0.46587835       0.60043868       0.64435190
O        4.13793000       1.64639998       1.00551003      -1.49489805       1.46003973       1.51704778
O        9.49003997       6.79034998       9.39393995      -0.48881046      -1.55175769      -0.12161428
O        6.52575000       4.49866997       3.90253005      -1.54420675      -1.59819480      -0.28575375
O        9.56480000       9.35929003       4.76802000       1.10154191       0.51285147      -0.06412189
O        4.28614001       9.69453000       3.81983002      -0.72151659      -1.23748407       2.04434873
O        0.62705401       3.94272001       6.41017001       1.63778302      -0.85404024      -0.09100105
O        9.01017999       1.30463001       1.37458004       0.40981519       0.71135352       1.01140308
O        7.13847996       6.45464002      10.23860000      -2.34187004      -1.23136521      -0.66708596
O        9.15919998       9.73905997       7.31755003       3.25606455      -0.41782369      -2.69326383
O        6.20189002       6.78877000       7.40882005       4.02088381      -3.39923288       1.66233087
O        9.04301997       4.06854001       9.61457001       0.32361275       1.07380641      -1.92850984
O        3.82408998       3.62975003       9.42657997       2.79983248       2.51614290      -1.32516719
O        3.51790004       9.54569998       1.23745001       0.32265822       1.32794459       1.53491222
O        4.20946001       6.99984999       1.27017996       2.58047881      -1.19005997       0.15717952
O        6.49100004       4.08405004       9.19365003      -1.07124660      -0.19214715      -1.57009988
O        8.93952002       3.95067000       1.59131999      -0.16682416       1.60273045       0.42234798
O        0.95033802       9.15181003       1.26722996      -0.41055875      -0.36658247       0.80706091
O        9.15985995       1.67160997       9.41300000       0.42941811      -0.86778983      -1.70977917
O        3.66557000       4.21797004       4.44538003       1.93354376       0.57518768       0.78160424
O        9.10582999       1.77389001       4.16475995       1.50873529      -1.24749077       0.17728846
O        1.80329001       9.31959995       3.80240002      -1.88091970      -0.91626753      -1.12585806
O        8.88011001       9.22424995       2.30766004       0.31859563      -0.92578731      -0.26877606
O        6.45191997       8.88967996       9.52499999      -1.35218195       0.93573311      -0.34680312
O        3.67663998       4.27651000       6.97528998      -0.18742961       0.50022710       0.71655254
O        9.05027001       6.82082998       4.15454002       0.65199352       1.55694907       0.47485251
O        8.98333005       7.05585998       6.97817003       0.09316109       1.29720620      -1.05782918
O        6.86559001       9.47776996       4.15210998      -0.22347415      -1.63473331       0.65297569
O        3.73572999       4.34879003       1.77111000       1.38919155      -0.55289917      -1.43803076
O        1.06165003       6.35273004       4.44309000       2.49550608       2.26221435      -0.70794676
O        1.09777001       6.49605999       7.28167999      -0.28553564       0.40251307      -1.49107095
O        6.67604997       9.16305999       6.73940004      -1.59846076       0.84226505       1.65877835
O        6.71990997       1.19897005       9.68924000      -1.55849847       0.41316020       0.83191852
O        3.90577996       1.78086003       6.47749003      -0.20385100      -0.18769144       0.40218491
O        3.75700001       6.91328005       3.98629999       0.03429508       0.49631471      -0.84779081
O        0.94469701       9.81130002       8.90494005       0.65555828       0.36235520       1.49275361
O        1.30191995       9.31410998       6.53628003       1.12305632      -0.57795909      -1.30726605
O        6.59016998       6.78911997       4.83583000      -1.02964277       0.91165069       0.44679858
O        1.18297003       3.99747001       1.42517002      -0.58977995      -0.04528749      -1.64656530
O        1.18998003       1.85775000       9.73600004       1.59469403       0.59318481       0.73804733
O        1.50391998       6.52394996       1.95475003      -0.32310781       3.17313855      -1.99975101
O        3.51283000       9.20607004       9.20235004       1.24677325      -1.78903621      -0.70735313
O        6.29505003       4.13075002       1.15907999      -1.09184698       1.55903824       1.11497982
O        1.72173005       6.94339998       9.53210003      -0.69341974       1.83427809       1.71055980
O        4.17058001       6.50180999       8.89216996       1.91302907      -0.93413487       3.06371569
O        3.89874998       9.66813996       6.39576997       0.77876340      -0.80377415      -0.36629630
O        9.20276996       2.11614996       6.75295003      -0.59863510      -0.93508218      -0.76636251
O        4.17479000       7.32450995       6.53274001      -2.37917851      -1.09229282      -2.07299662
O        6.42983996       1.19471998       7.12660000      -1.28762433       1.19333457      -0.34325665
O        4.18952003       0.95804702       8.94826999      -1.00050568       3.66920357      -3.53727309
O        8.85434997       9.31872002       9.83818004       0.84918365       0.53197741       0.54377822
O        9.11317996       4.26875999       4.19159999       0.32216329       0.09035126       0.54783464
96
Lattice="10.44887254 0.0 0.0 0.0 10.44887254 0.0 0.0 0.0 10.44887254" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2744.93932144 stress="0.047914305235379456 0.0071895842571016505 -0.009943901591851264 0.0071895842571016505 0.02441006874165468 0.0031253732921778014 -0.009943901591851264 0.0031253732921778014 0.04864899675734927" free_energy=-2744.93932144 pbc="T T T" config_type=quench 
Hf       7.77261003       5.67255999       8.37861005       0.85126184       2.13409411      -3.81095350
Hf       5.27296000       5.76663004       0.23332750      -0.54934669      -1.50603317       0.96644750
Hf       2.50684000       0.16932743       8.06174997      -0.79617120       1.69414829       0.57748265
Hf       7.79687001       8.27124997       0.37366203       1.23179693       3.34562483       0.13478202
Hf       0.11092743       8.19134003       8.04237003       0.01513223      -1.31329513      -2.41393239
Hf       5.24143000       0.20482747       5.14219999       3.42989317       3.24201191       1.99326805
Hf       2.43149997       5.40757000       2.64271996      -2.58277720      -2.26684077      -2.29377426
Hf       5.33883000       3.11987002       3.02174999      -1.24760748      -1.26757918       2.50945500
Hf       7.96110999       0.28452750       8.13839005      -6.68066819      -0.52658160       2.02017620
Hf       5.18514005       5.29050000       5.81087997       1.64073402      -3.00674977      -0.96546348
Hf       7.95762999       1.00709995       2.76759997      -2.79399842      -4.96986404       1.13172804
Hf      10.28780004       5.80648998       0.20532745       0.61376397       1.26178897       2.20337165
Hf      10.42319997       5.55225000       5.42549003      -1.51071580       0.35551178       1.47789115
Hf       4.95455997       7.91193999       3.23249999       3.97152761       0.26386517       0.13548892
Hf      10.27890000       8.30868995       3.03764001      -0.24846218      -1.22864491       0.95942686
Hf       2.67219999       0.04392748       2.93069005      -1.57976543       1.77276832      -0.50686568
Hf       2.68620002       5.10794001       8.20588998       1.95370855      -1.76340188       0.55315232
Hf      10.23819997       0.54416600       5.80090005       0.63083610      -0.54875850      -2.24599269
Hf       7.82209004       2.88723998       0.13822751      -1.90637016      -0.10409999      -0.29003940
Hf       2.65105001       2.63687998       0.44328600       0.76937046      -0.07286584      -1.50556396
Hf      10.42960001       3.08401002       8.18722003       1.80314604      -0.19679183      -0.79211935
Hf       5.40241004       2.92991004       8.52285997      -4.14454104      -3.08694727      -1.78416329
Hf       2.35126005       2.59938995       5.50071000       1.59270325       0.34905459       0.31754018
Hf       2.65390997       7.57126004       5.12782997      -4.36919357       2.95300319       2.06734743
Hf       7.88318000       8.25640003       5.79308000      -1.70921359      -0.70423569      -1.99681466
Hf       2.54376997       7.87933000       0.02482746      -1.05512282       1.40964170      -0.29629298
Hf       0.09092745       0.21752745       0.34638399      -2.12086804       0.64044042      -1.12207165
Hf       7.84247996       5.75646998       3.03369002      -0.21798624      -1.24507657       0.80847317
Hf       4.95444002       8.44806005       7.91810002       3.46838981       1.36841789       0.37208644
Hf       7.70143001       2.98313002       5.71547999       0.19742657       0.70962602      -0.53413197
Hf      10.30119998       3.08688001       2.72602004       1.91393668       1.40613444       0.92684232
Hf       5.17406999      10.19300003       0.49679603       0.30962337       2.46835162      -0.55476865
O        1.10270996       1.78523000       1.70768996      -0.08102114       2.63262738      -0.23196799
O        1.54288000       3.84022000       9.34385997      -0.49850453      -0.22241159       0.05228442
O        6.89249000       9.93994004       1.60750000      -1.22955186      -0.71056961      -0.77065322
O        4.42263002       1.18503004       3.65310995      -2.81423897      -0.88752797      -0.85707578
O        9.48768002       3.99356995       6.40632005      -0.39335226      -1.57463662       1.78800808
O        6.63769999       1.58253002       4.13967998       0.92990611       1.73662809       1.17030148
O        5.99759004       7.01910003       1.91278001       1.10707792       0.01858134      -1.93415056
O        0.97218097       1.93097004       6.81291003      -0.43417413       0.31426391       0.80303895
O        1.44975003       3.65618004       4.19414996      -3.11943748       1.61900647      -3.48845926
O        6.60480004       2.25375002       1.67706996       2.00545419      -0.76745703       0.07207212
O        1.47756002       0.95059705       4.36791001       0.41856864       0.34258106       0.49474688
O        6.80365003       4.59951000       6.95330996       1.05868268       1.12712921      -1.77638144
O        8.77161001       7.17607000       1.80309997      -0.40565501      -0.95474991       0.60236169
O        3.91219998       1.22170004       1.17000999      -0.86020448       0.09069141      -0.28225022
O        9.62435002       7.55449002       9.61273997      -2.72050093      -2.45674223       1.94835939
O        6.73561000       4.19357004       4.30050997      -1.37566268       0.10809039       0.12589109
O        9.37464997       9.64507996       4.72236000       0.67817199      -2.30301325      -0.71111777
O        4.22199004       9.10525996       4.73118000      -2.51617714      -2.02434168      -0.59778206
O        1.64654002       4.37850004       6.79875003      -1.22335409       0.45398833      -0.92134589
O        8.95675003       1.69589005       1.21694999       2.49657158       1.15704575      -0.58222627
O        7.00376004       6.74090998       9.92396005      -0.15242734      -2.76373193      -0.50874295
O        8.71701998       9.22989996       7.25686005       3.17604071      -1.89252484      -0.12835267
O        6.60767996       7.31271001       7.22464001      -0.68153500      -0.85128373       0.23937792
O        9.48539005       4.68172998       9.24253004      -2.01831262      -0.66758512      -1.18759643
O        4.24659003       4.14216002       9.98839000      -0.34776343       0.85202953       0.36617576
O        3.91145999       9.09441999       1.80454996       0.90714369      -1.14178959       0.31101260
O        3.38014998       6.20725001       0.85468799      -0.04464327       0.56157748       1.86088336
O        6.61510002       4.19063997       9.20737000       3.31856343       1.62341727       4.51630610
O        8.86756995       4.68283004       1.40416003      -2.23734621      -1.84064442      -0.60838485
O        1.46987999      10.09330002       1.32136003       4.30225385      -3.44940114       2.86095752
O        8.83023999       1.96864000       8.78824002       0.61234207       3.45771497       4.74486343
O        4.05879996       3.71532995       4.91572997       1.56424576       1.26843170      -0.97219904
O        9.32655005       1.79191999       4.06187005      -0.13747328       0.86164139      -0.76063652
O        1.64905005       8.86374002       3.74537005       0.86039981       0.44619367      -0.51795471
O        9.44378003       9.62005000       2.00024000      -0.60604283       1.89302379      -0.91956570
O        6.17769997       9.03608999       9.60052001      -1.08682475       0.49893655       0.78209691
O        4.36840998       4.13835005       7.37430998      -1.39026567       2.09911279      -0.24983625
O        9.01315002       6.91555003       4.47093996      -0.18805937       0.84516570      -1.26256464
O        9.20046998       6.61936002       6.99223995      -0.38418301      -0.41696573       0.84016856
O        6.84313997       9.52689997       4.42980996      -1.00926651      -1.02968830       0.17877751
O        3.35114004       3.75878002       2.17673995       0.69783449      -0.94543735      -0.28901802
O        1.21713002       6.34866996       4.03247999       0.24029472      -0.59829557      -0.58305544
O        0.98043798       7.34462995       6.23016000       0.06512008      -0.66998517       0.97383650
O        6.34321001       9.92659996       7.05546002      -2.16536873      -0.09668564      -0.57336659
O        6.22862997       1.49477004       9.71232002       1.53910519      -0.33762698       0.38333452
O        3.43148999       1.09725000       6.21868996       1.51180735      -2.27315818       1.98736990
O        3.62205005       6.55830998       3.63999003       1.92451188       0.84759486       0.02530538
O        1.19337002       9.08254996       9.59641998      -1.43899823      -0.31779452      -1.83310433
O        0.76127497       9.84737003       7.14758000       0.40252261       1.44235319      -0.07662489
O        6.25458999       6.87442996       4.62697998      -0.57467637      -0.56543801      -0.76276099
O        0.76533300       4.52666997       1.49582998       2.26234530       0.36596637       0.77067001
O        1.04360998       1.24823997       9.40154004      -0.39647081       0.47920507      -0.30085076
O        0.82536302       7.30836996       1.35292002       2.10697589      -0.22696656       0.04216475
O        3.53378999       9.59932999       9.56937004       2.13813891       0.11094826       0.38044955
O        5.95129997       4.51977998       1.91948996       0.55349618       3.50806152      -2.57214275
O        1.55972995       6.36924996       9.24179005      -0.65213486       2.64096690       0.73091163
O        4.38836002       7.06779000       9.04826000      -1.48282413      -3.47849221       2.82145396
O        3.12879002       8.73886001       7.28926002      -0.14091441       1.17594277      -1.62034152
O        8.63616002       1.33311000       6.74133003       2.98451090       0.96847150      -5.48370100
O        3.59207004       6.34200003       6.20578999       1.17617599      -0.84096426       2.16860272
O        6.36272004       2.16775998       6.82859995      -1.25994745      -0.37827628       0.71098536
O        3.41215999       2.04557003       9.03445997       1.09346565      -1.79026001      -0.78780451
O        8.62008997       9.81929997       9.71382999       2.16126703       0.34485290       2.46700209
O        9.18501997       4.44777001       3.97093999       0.89387577       1.01548669      -1.10976708
96
Lattice="10.25094784 0.0 0.0 0.0 10.25094784 0.0 0.0 0.0 10.25094784" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2754.83160833 stress="-0.014103443937858265 -0.004443367764563501 0.002201091236894424 -0.004443367764563501 0.03294581354809893 -0.0002964048431582257 0.002201091236894424 -0.0002964048431582257 0.018375850407366025" free_energy=-2754.83160833 pbc="T T T" config_type=quench 
Hf       7.51280999       5.53626005       8.12914002       0.14287547      -3.18781676       2.52066474
Hf       5.47679000       5.48862000       0.49495215       0.21821275      -1.57314935      -1.40124490
Hf       2.43902996       0.32135215       8.15246995      -1.61534046      -0.77156425      -0.05636351
Hf       7.95394999       8.07843002       0.34095298      -0.70479632      -0.13337881       2.46590417
Hf      10.13019998       8.13476000       8.06598998      -0.13954642       0.52605179      -1.27248935
Hf       5.09815996       0.66195219       5.81511002       4.56480930      -1.63879075      -0.61010448
Hf       2.85860002       5.66957004       2.64070003      -1.60346609       0.10139628      -0.26603875
Hf       4.99524998       3.08965003       2.90105996      -1.00738254      -1.02675839       2.62891133
Hf       7.55424001       0.20705213       8.28167997       1.64216392       2.62502760      -4.79951735
Hf       5.53639003       5.56016003       5.49742997      -3.29099682      -2.76232031       1.81297355
Hf       7.66153996       0.30945213       3.10931002      -1.57783334       0.60497696       1.52071689
Hf       0.18775216       5.37676996       0.09046318       0.18104999       0.44690917       3.01254879
Hf       0.35155216       5.31088005       5.53418003       0.44204622       0.31021195      -0.52755521
Hf       4.98017001       8.28716003       3.02836002       2.33850767       0.68764868       0.10995429
Hf      10.23640000       7.88658005       2.81220003      -0.43996364       0.13848381       0.34021468
Hf       2.41697002       0.32285217       3.00158004      -0.24884543       1.90736497      -1.47711783
Hf       2.49975001       5.41881002       7.90577997       0.62015579       1.79223712       0.84881911
Hf       0.17565214       0.07795221       5.53373996       1.18730577       2.36476417      -0.43856217
Hf       7.93648996       2.99881003       0.54005212      -1.56329547       2.83197089      -0.72009549
Hf       2.76477002       3.16054999       0.52130898      -0.06475122      -2.84412493      -1.33563550
Hf      10.23549997       2.99915005       8.21677005       0.36305497      -1.74456737      -0.57713318
Hf       4.75897998       3.00102997       8.19453000       3.69575402       1.01206902      -0.42000427
Hf       2.74672999       2.96828998       5.55942002       0.05795619       1.61878758      -2.71197555
Hf       2.75136998       8.41782004       5.30460995       1.05175467      -2.94391056       3.04035596
Hf       7.99049995       8.21351998       5.35560001      -0.75175955       1.21210360       2.10693993
Hf       2.73817004       8.27899996       0.26315218      -1.55563872      -1.65602472       1.01802937
Hf       0.05575214       0.27255220       0.48325295       1.47139653       1.15397240      -0.27132413
Hf       7.41624995       5.34900998       3.05186001       2.85855852      -0.29740950      -0.36878863
Hf       5.01280001       8.16057005       7.98310000      -0.68639567       0.31818039      -0.36597815
Hf       7.98473000       2.99716998       5.79411003       0.29184596      -1.23597106      -0.12922359
Hf      10.07010000       3.03965995       2.93140000       1.42943938       0.88188072      -0.22396313
Hf       5.50258005       0.20385219       0.59951602      -2.15289211       2.37984238      -0.08675529
O        0.65587399       1.18433998       2.38298997       0.01515323       0.61134909       0.18768489
O        1.44089998       4.00145001       9.45361005      -0.33143637       0.43320873      -2.28318854
O        6.36092000       8.96167998       1.73854005       0.58884543       0.97039832      -2.78650185
O        4.61548998       2.20692000       4.88425005      -1.88607528       0.88527419      -0.24166979
O        9.32152003       4.11941002       6.84478995      -1.11062686       1.47789943      -2.71630716
O        6.94562002       0.91959797       4.94672004       0.70666658       2.34115315       0.65067782
O        7.22965000       6.18179002       1.13326996      -0.61055381       1.75479230       1.15971209
O        0.71630804       1.15275004       7.49469000      -0.06613704       0.82953290      -0.10029657
O        1.26765999       3.66039000       4.33459997      -0.51379072       0.05413099       0.19998161
O        5.72862995       1.29378996       2.42797000       1.91826511      -2.16354972      -1.66774397
O        2.04107002       1.11239001       4.97593002       0.50481375      -0.53310921      -0.80885581
O        6.44322998       4.06662000       6.86501999       1.68023104      -0.55577585       0.86133132
O        9.74186004       7.18125005       0.98068799      -1.07289549       0.43663202       0.55506735
O        3.32835001       2.11486003       2.30044001      -1.74762927      -0.89944904       0.26432459
O        8.48806005       7.11697005       8.98590000       0.27015596       0.33624442      -1.70716973
O        6.38641001       3.93017004       4.40258005       2.19218021       1.57376204      -0.73199980
O        9.26809004       9.51337000       4.11262000      -1.01853955      -1.51909923      -0.06336499
O        4.01643002       9.67773995       4.28806999      -0.07233466       0.38999906       0.01413713
O        1.41029004       4.07636004       6.83411000       0.27704449      -1.26680963       0.65222672
O        8.12845998       2.25295004       2.39369001       1.84674412      -1.88451793       1.91948175
O        6.07104995       6.56075003       9.18386005      -1.17904204       1.77725315      -2.30608407
O        8.99646001       9.56741997       6.62050004      -0.46185807      -1.19471625       2.41078324
O        7.03101995       6.43246997       6.50140001       0.47789242       2.06197244      -2.26879660
O        9.03581996       4.43161996       9.09469997      -0.53631853       0.40830162       1.97510084
O        3.88932996       4.51274002       9.13098002      -0.55821350       0.22314475       1.29686166
O        3.80797003       9.87700997       1.54603996      -0.39791724      -2.32244559       1.43298266
O        4.24739003       6.92919001       1.38138995       0.75466954       0.92071350      -0.09648904
O        6.48324005       4.04087003       9.55420998       0.35096626       0.53663994      -0.68391659
O        9.06322003       4.49806004       1.61589002       0.52857973       0.18985355       1.07843455
O        1.20689996       9.16044002       1.50479004       1.09625837      -0.29612075       0.92357239
O        9.74974005       2.37825004       0.27245215       2.59496279      -2.00139042      -1.45625194
O        3.83796000       4.44971996       4.08386998      -0.92296780       0.97942409      -1.11123553
O        9.56188999       1.68236998       4.90583004      -1.74230444       3.50678007      -0.97109778
O        1.40118002       8.96191001       3.99954005      -0.43825146       0.91205366       0.36652863
O        8.80233002       9.54465005       1.73048003       0.87092028      -0.32006718      -1.48079963
O        6.53452001       9.33284999       9.46862000      -2.55341099      -2.48348928       0.46471403
O        4.12452002       4.46985005       6.58956995      -2.27811589      -0.28398096       0.97396821
O        8.34130000       7.25276999       3.68318001       1.85264001      -2.88776780      -2.01561872
O        9.75119004       7.02338002       6.32508996      -1.97498775       0.37604731      -1.24049653
O        6.58646002       8.96203005       4.08544002      -0.44704729      -0.04114116       0.30569792
O        4.04804999       4.33673996       1.42279004       0.11731616       0.92633735       1.23413751
O        1.08862995       6.23971997       3.51389002      -1.77915093       0.99083616       0.21280051
O        1.91274004       6.45119999       6.28451999       1.25396466       0.55267625      -1.31646682
O        6.61851002       9.18586995       6.66819001      -1.65539466      -0.87174196       2.43419711
O        7.58783995       1.29845004       9.99601999      -2.96997434      -1.41499474       0.68964300
O        3.17203997       2.02813998       7.32076996       1.44225157       0.39745063       0.44012854
O        3.38004995       7.37634998       3.59406001      -2.03861113      -0.95510854       1.41049749
O        1.18381000       9.13935002       9.24786000       0.56281537      -0.53204073       0.47692345
O        1.35889004       9.11212002       6.65808995       1.65191087      -0.80346778       0.92560534
O        5.74494997       6.48344999       3.73327998       1.65442371      -0.97555018      -0.87080830
O        1.39417996       4.01134996       1.63180000      -1.04434772       0.31345412       1.80571474
O        1.95849002       1.11545996       9.87600999      -0.80482173       1.96332943       1.90062042
O        1.88265002       6.37610001       0.80626298       0.41993641       0.40587494       0.52862006
O        3.79989997       9.47190000       9.40542004       3.38206972       0.58064760      -1.05785665
O        6.42471995       3.93646997       1.87323002       0.33126868       2.10011439      -0.99316508
O        0.59731002       6.45005004       8.61576000       1.86658349      -1.92760763       0.76566439
O        3.27383998       7.16183004       8.89513001       1.14143266      -0.21864816      -1.68628644
O        4.04913003       9.75342003       6.96879998      -2.48363188      -2.30382032       0.33788403
O        8.60929996       1.94564999       7.57634997      -1.83316392      -0.03548316      -0.45710808
O        4.46614997       7.23466005       6.22574003       0.19738299       0.56894001       0.69097982
O        5.86223999       1.29434997       7.71874999      -0.19463900       0.37113816      -1.02721724
O        4.53406998       2.12522999       9.96018001      -0.10899982      -1.33933692       0.71882139
O        8.99302000       9.56866997       9.43729003       1.41130565      -1.11820684      -0.66034681
O        9.08991995       4.56176999       4.32020999      -2.28044541      -1.10601550      -0.82452953
96
Lattice="10.28945696 0.0 0.0 0.0 10.28945696 0.0 0.0 0.0 10.28945696" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2753.32577306 stress="-0.004551418454950907 0.006416411209936936 0.0002031757895939459 0.006416411209936936 0.03989429279531277 -0.004792223728845964 0.0002031757895939459 -0.004792223728845964 0.027789569746541645" free_energy=-2753.32577306 pbc="T T T" config_type=quench 
Hf       7.57058001       5.32070001       7.97982999       0.93275952      -0.97232987       1.30819015
Hf       4.96729997       5.87535000       0.20954304      -0.80554434      -2.54909158      -1.25576508
Hf       2.60705998       0.23374302       8.06984000      -1.49023655       2.02594863       1.04636019
Hf       7.79075998       7.86657003       0.30334307      -2.07275074       2.68697523      -0.95102891
Hf      10.06899999       8.11022005       8.22043001       0.34410472      -0.29801322      -1.67019289
Hf       5.56917002       0.18964303       5.77081004      -2.22765837       0.48726669      -2.26556816
Hf       2.47509996       5.50869003       2.86124002       0.51344214       0.20511949       0.86866222
Hf       4.97092000       2.96514996       3.10212002       1.09847155       1.76973146      -1.50519270
Hf       7.65118998       0.44614303       8.36781002      -0.58394969      -0.01699861       1.40314124
Hf       5.37960005       5.51252996       5.40867003      -1.26570542      -1.62308774       2.93594167
Hf       7.57348997       0.28304300       3.04225997       0.44543700       1.01777751      -3.02568195
Hf       0.23214301       5.61989005       0.39212802      -1.02250052      -1.06022399      -0.97199795
Hf       0.29124308       5.47863998       5.56011005      -0.53347318       2.14678175      -0.76268028
Hf       5.28527999       8.02889002       2.92643001      -1.23383033       3.48045163      -0.37499773
Hf       9.96297002       8.26692004       2.95400997       1.12825678      -0.05953729      -1.05990193
Hf       2.77386000       0.24474307       3.04530997      -0.31345457      -0.14084766       1.53082302
Hf       2.52436999       5.20709000       8.11383000       0.98485644       4.00964020       0.64933351
Hf       0.19634301       0.36904300       5.70054004       0.21971985      -0.78028321      -0.55511303
Hf       7.80229004       3.19246999       0.47680099       0.15472479      -1.75585571       0.28758693
Hf       2.65099997       3.06339997       0.46932405      -0.06297611      -2.76757412      -2.20131099
Hf      10.17420002       2.99165004       8.13607004      -0.14482185       0.63976509       0.45065437
Hf       5.08896003       2.99019995       8.22755000      -2.46912483       0.49787566      -0.39023363
Hf       2.63386998       2.98652003       5.44432999       2.36963445      -1.18671146       2.71205996
Hf       2.77863997       8.18890003       5.26682997       1.07025872      -0.28916910       1.36889165
Hf       7.98495002       8.18944002       5.60032999      -0.39340251       1.21761698       0.71143296
Hf       2.62824998       8.36614004       0.50323100       2.24455791      -0.14911654      -0.32903729
Hf       0.15754301       0.14744308       0.29841905      -1.08524326       2.15316703       0.45822747
Hf       7.54724002       5.40727005       2.84799996      -0.46052682      -0.78232459      -0.63701525
Hf       5.10156997       8.07694003       7.89277995      -1.69524585       0.30695547       4.22255411
Hf       7.96559000       2.99242998       5.45235999       0.92767582       0.74413939       0.57732555
Hf       0.19324300       2.84380999       2.97133999      -1.61172358      -1.43654887       0.38112450
Hf       5.33454005       0.27954304       0.40794301      -0.41124570      -1.11958675      -0.70692409
O        0.63066695       1.58628000       1.53090996       2.39815527       1.52319584       1.33332540
O        1.45329000       3.96973999       9.34111002      -1.98067728      -0.88862441       1.00307631
O        6.43741004       9.35983004       1.81179001       1.41311564      -1.27790794      -0.65971605
O        4.23898000       1.63113997       5.09388004      -1.04548971       2.38604696      -2.12462965
O        9.12386995       4.54852997       6.70242004      -1.02619191      -1.51850125       0.49267728
O        7.00444997       1.17816001       4.67171000       0.65067449       3.74655509       3.94817835
O        6.66081998       6.43138999       1.11305995       1.15156199       1.04952249       0.78839618
O        1.06608004       1.64802003       6.92405999      -0.59743430       0.81226263       0.38490229
O        1.58774995       4.15887997       4.06295002      -1.10477130      -0.31257266       1.90597187
O        5.86784003       1.40240997       2.53207999       0.83100384      -1.02135532      -1.19818646
O        1.46612003       1.51741997       4.11835000       0.80215088       2.54542154       0.35159114
O        6.43664996       4.00217998       6.86576003       0.00689695       0.29969365      -0.57820201
O        9.43493999       7.26879003       1.08028998       2.50490351      -0.49330521       0.82637847
O        3.44078998       2.04939004       2.30468999      -1.98489008      -0.94973109      -0.16151439
O        8.53190000       6.96499001       8.97806999      -0.75941322      -0.01320369      -0.53991149
O        6.58085999       4.06489000       4.33550004       0.86894357       0.03706719      -1.03285852
O        9.30655998       9.40013004       4.45395999      -0.66320127       0.04667545      -0.26290423
O        4.34078995       9.36365998       4.19436995      -1.70652253       1.15267049       0.16342881
O        1.28745997       4.41260995       6.89182003      -1.19811395      -3.50212802      -2.21884802
O        8.59208005       2.15351996       2.18213000      -0.83173210       0.90717160       1.32680645
O        5.95442005       6.40917999       8.79026003       0.67269188       0.26852203      -0.65920585
O        8.75758000       9.70513002       7.00005998       2.36185638      -0.88718819      -1.14497954
O        7.09600999       6.53415995       6.31830999      -0.44895208      -0.76518920      -0.81995960
O        9.08396003       4.46412998       9.26996995      -0.01645610      -1.49625681      -0.02760876
O        3.75431005       4.33572003       9.34577999       2.29970731      -1.05265491       2.29936085
O        3.93236004       9.66907000       1.66659003      -1.61959135       0.98401941      -0.02111091
O        4.39931999       7.51043999       1.16465005       0.18769912      -2.02852272       0.18697678
O        6.49978997       3.91323997       9.50938997      -0.41679044       1.21674752      -2.69187264
O        8.71017997       4.67353000       1.38227001       1.80371166       1.91228562       1.78115594
O        1.36439002       9.36465003       2.02184002       0.75853642      -0.70735885      -1.15536703
O        9.58820999       1.68515005       9.62015001      -0.73646746       0.89479149      -1.40075780
O        3.92442996       4.46423998       4.38752004       0.06553229      -1.11208984      -0.97531815
O        9.54864003       2.01393000       4.80731002      -0.63831993      -0.38831222       0.24624721
O        1.58023000       9.63102000       4.73133000       1.18067363      -1.06958364      -2.46432994
O        9.15070002       9.94466004       1.79653003      -0.48935411      -1.97022103       1.10825582
O        6.28847005       9.13554005       9.40946000      -0.11691359       0.29952412       0.34656073
O        3.89273997       4.46491003       6.86281004       1.36961070       0.38297503      -1.27024185
O        8.09477002       7.44253996       3.22442997       0.51544089      -1.74464291       1.39249821
O        9.63478995       7.11900003       6.39734001      -0.38935985       0.78591751      -0.50216092
O        6.64984997       9.24418004       4.33725995       0.50957379      -2.22750184       1.12550756
O        3.65124004       4.32734997       1.58104997       1.31573074       2.96258310       1.54496319
O        0.72598601       6.75437995       3.77090005      -0.22076444      -0.24403749       0.27793869
O        1.99933996       6.76495998       6.25241003      -0.64424969      -2.02012713       0.31304578
O        6.51856000       9.08195996       6.93143002       0.24179684       0.21011340      -0.91254294
O        6.99468003       1.31357996      10.27729997       0.54665777       0.00282583      -1.11482306
O        3.38967001       2.16862005       7.45564997      -1.03490176      -0.61136702      -0.59673667
O        3.38907003       7.22610998       3.52724005      -0.86168995      -0.44166093       0.69181729
O        1.05069997       8.94213005       9.45760005       1.36683729       0.58478768       2.37399911
O        1.20797000       9.24746001       7.02525999      -0.76758515       0.82295361       1.05610913
O        5.72090000       6.30541997       3.61647001       1.61496423      -1.28000109       0.64836372
O        1.20849003       4.20576995       1.63460999      -1.43584416       0.11691648      -0.30815896
O        1.95605005       1.19610996       9.64370999      -1.51644333       0.07713867       1.73514687
O        1.81480997       6.66197003       1.36443004      -0.69314432       0.00069569      -1.93229104
O        3.83833005       9.37685004       9.43962005      -0.69914219       0.69863640      -1.49409164
O        6.11668005       4.12497003       1.55630002       1.04654677      -0.99487633       2.89061732
O        0.84616800       6.39370001       8.94524004      -0.42857182       0.82452905       0.00287772
O        3.62256003       6.93027997       9.21236998      -1.25713235      -0.70427940      -0.52021873
O        3.76632998       9.78449003       6.74039997       2.83835117      -2.69029905      -1.64156934
O        8.42702996       2.08760004       7.40709001       0.13468478       0.48166792      -1.18229151
O        4.56733005       7.24316002       6.21705998      -0.06618254      -0.63516608      -1.18686247
O        5.81802002       1.25706995       7.59145999       2.02985508      -1.36023948      -0.86877741
O        4.33166002       1.73901001       9.82303001       0.52536245       1.86611738       1.05248542
O        8.66724001       9.45951996       9.59863002       3.17404290      -0.20652372      -0.59414000
O        9.35296996       4.45663000       4.24384001      -2.34146147       0.31348675      -1.58613997
96
Lattice="10.43757549 0.0 0.0 0.0 10.43757549 0.0 0.0 0.0 10.43757549" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2749.25404263 stress="-0.041437060963260317 0.00025362713119424896 0.004033673226846277 0.00025362713119424896 0.05785267324879442 0.018717970185475323 0.004033673226846277 0.018717970185475323 0.04152877331138248" free_energy=-2749.25404263 pbc="T T T" config_type=quench 
Hf       7.90642001       5.28364997       8.13227996       1.49771618       1.48452898      -0.83146087
Hf       4.78844004       5.46286001       0.04026670       0.76937157       0.03340127       2.31510996
Hf       2.68190997       0.54684702       8.17575998       2.83374549      -3.01388041       2.10873359
Hf       7.42729000       8.02556995       0.29692449       2.68163965      -1.73333098       0.07135447
Hf       0.03465202       8.15550002       7.93217995      -0.16616977       0.21590384      -0.21336496
Hf       5.10262003       0.41184805       5.71336005      -0.06458672      -1.42511567       2.18459118
Hf       2.80149004       5.87019005       2.99841995       0.12973376       1.29061208       0.46876257
Hf       5.54077996       2.93987997       2.92113002      -0.32343114       0.83148036      -1.67701589
Hf       7.81303002       0.34332453       8.20127004      -0.53635257      -3.53456708       1.08600709
Hf       4.92718996       5.44692997       5.77097004       0.00491358       1.28212194      -0.33459445
Hf       8.01141002       0.00562450       2.86722996       2.11044555      -0.20740984      -0.83269670
Hf      10.16269996       5.41804002       0.30330697      -0.15443191       0.66734801      -2.55597260
Hf       0.10222447       5.65274999       5.58966998      -1.01366036       0.29805353      -2.47075342
Hf       5.55809005       8.14600997       3.01917998      -2.52674739      -2.04897334       1.52328676
Hf       0.14642447       8.24671002       2.72384001      -0.89755300      -0.30076410       0.96592240
Hf       2.95704999       0.15492452       3.07095995      -2.68833974       0.35719990      -2.08428935
Hf       2.67379998       5.34171003       8.11048004      -1.09020244       0.19017839      -0.72801626
Hf      10.34020001       0.49352447       5.52874000      -1.63190557      -2.88247852      -1.69783328
Hf       7.71736995       2.80389997       0.50452453      -2.54201868       1.59731016       1.63646871
Hf       2.14244002       3.02863997       0.54992454       0.39553909       0.10884735      -1.54769437
Hf      10.40829997       2.90469000       7.88990996       0.41871108       0.75249115       1.03894696
Hf       5.76022998       2.81335996       8.25913001      -4.87371735      -0.65099790      -0.00978228
Hf       2.43844997       3.00098999       5.15852995       0.56869521       3.24198834       2.78579583
Hf       2.35861004       8.36779999       5.46657996       0.98206379      -0.80492440       0.23608222
Hf       7.59392005       8.03295996       5.62683004       0.79789032       1.08977408      -0.28166295
Hf       2.22929004       8.19595001       0.15601503       1.20997023       0.93718030      -1.07511445
Hf      10.19970001       0.22632453      10.42350000       0.91214750      -0.20293456       3.03185426
Hf       8.22202996       5.61555005       3.02499005       0.87880332       1.38363938      -0.78419297
Hf       5.31961003       8.11464996       8.05979998      -1.08975583       1.57245724       2.35325165
Hf       7.52313001       3.03335003       5.26729001       2.55017651      -2.12533272      -0.02267327
Hf       0.09352454       2.78036000       2.88169999      -4.73919781      -1.28037996       0.09151708
Hf       4.92449999       0.07902455       0.58222456       0.57797498      -1.18588564      -4.47671545
O        1.74834003       1.79880999       2.35963000       2.07427442       0.63897348      -1.28101644
O        1.62215997       4.37650995       9.54835000      -0.27880541       0.00692645       0.27074298
O        6.18572996       9.38334999       1.66941995       0.82599889       2.50416049      -1.96486309
O        3.49148997       1.43665002       4.91667995      -0.47278545      -2.14473563      -1.51380881
O        8.67331002       4.02791998       6.35281999       3.65859715       1.22851230       4.15553081
O        5.87365000       1.98121998       4.81341997      -0.11901469      -0.51132936      -1.87497616
O        7.10242004       7.20538996       2.11567996       0.37499294      -2.06701849       0.27965774
O        1.50407999       1.69448005       7.26127003      -0.43723193       2.00785956      -2.80663711
O        1.81076999       4.67536999       4.34638001       0.29218591      -1.99669481      -1.15677302
O        7.13282001       1.71030999       2.23965998      -2.20200015       1.90483262      -0.59922061
O        0.70194303       1.97027002       4.49225003       2.33011371      -0.32617498       4.90192592
O        6.34889003       4.16169995       6.47634003      -2.29904657       0.91290136       1.59269653
O        9.70702996       6.60099996       1.91783999       0.01679070      -1.11135765      -0.10457924
O        4.40808998       1.42373999       1.89066002      -0.49481446       1.03697925       2.51322157
O        8.44551004       6.22426997       9.84660999       0.50504703       1.55893243       0.34439492
O        7.09961004       4.19383996       3.71162001      -2.04348522      -1.53243140       0.02670080
O        9.38653001       9.36183001       3.86004995       0.34720834      -0.10467518       1.60520749
O        4.22082996       9.55083999       4.10130000       0.62483167      -0.26947208       1.47377953
O        1.04558997       4.59374001       6.88626005      -0.52497885      -3.33760143       1.16804721
O        9.55159995       1.21531998       2.06928003       0.95219030       0.82255311      -1.28222922
O        6.12488004       6.67538000       9.60515995      -1.42681723       1.25916420      -0.30721204
O        8.91596997       9.05873002       6.84901001      -0.74049767       0.54820619      -1.09603998
O        6.76007999       6.80170003       6.95796003       0.07214166       0.33382565       1.00519252
O        9.59473000       4.26122004       8.95177002      -1.37478511       1.20586567       0.54558421
O        4.35581996       4.21494996       9.12849999      -0.36284967      -0.40898126      -1.61088628
O        3.46677004       9.26242003       1.44696005       0.85369285       2.87057228       2.33821969
O        4.43559999       6.68930999       2.20419999       0.77698482      -0.11147393      -0.42269676
O        7.06083998       3.84045998       9.20700997       1.47052519       0.28643876       0.19958711
O        8.68580004       4.24640996       1.26304005       0.95167614       1.12003462       1.32396149
O        0.82456502       9.46174996       1.45907995       0.91058652       1.72140821      -2.63076326
O        8.45803001       1.33600998      10.06580001       0.58978537      -3.37502938      -3.52751762
O        4.39622998       4.03123996       4.22964001      -0.66293717       0.40497023      -1.36521662
O        8.65334001       1.28410005       4.58128005      -0.27296384       0.76959227       0.64819029
O        1.32736996       9.67957997       4.03809996       3.17858489       0.20332153       0.44872148
O        8.79132998       9.07569995       1.32095002      -0.03048717       1.44368792       0.26448699
O        6.74476003       9.25069999       9.45259997      -0.41211729       0.91195778      -1.32321719
O        3.46359002       4.19704002       6.54732003       0.37149110      -0.53612978       0.12702087
O        8.63095997       6.66004000       4.69323995       1.56275400      -0.64075943      -0.84987530
O        9.50833004       6.53905003       7.13897995       0.20920969       0.12162821       0.72854931
O        6.88850997       9.59096996       4.22748997      -1.97008151      -1.13012158       1.77432012
O        3.44613004       4.51144995       1.19597998      -1.98993461      -1.22584717       2.54410510
O        1.06856996       6.90232003       4.17208002      -0.61980185       1.77507616       0.92140273
O        1.73811997       7.03691998       6.86074999      -1.18521287      -0.41029079       0.88321680
O        6.26112996       9.56749001       7.00700996       0.74937518       0.07529905      -1.46121458
O        5.90809003       1.38467997       9.67410003       0.97680137       0.79510169       1.32292265
O        4.50479997       1.25686998       7.68618999      -0.86854184       0.62944800      -2.88814096
O        3.57968999       6.88272004       4.86832997       0.28213049      -1.35670304      -1.40554088
O        1.60658001       9.73995999       9.43974995      -2.13000113       0.62995906      -1.06434421
O        1.12424002       9.42087996       6.59095004      -2.24734588       1.68083918       1.15935965
O        6.13653004       7.03217996       4.48733999      -0.16572185      -1.04715221       1.59678583
O        0.53098598       4.01603002       1.54707998       3.46116054       1.78315292      -1.86445137
O        0.31295504       2.16704003       9.83294000       0.85751095      -1.68438122      -0.48041222
O        1.95905005       7.28873995       1.88231998      -0.95119913      -1.93287625       0.80206627
O        4.18622001       9.30494000       9.49668004      -0.03445444      -0.63264793      -0.00456626
O        6.24078003       4.16742997       1.05536998      -3.03221036      -0.94423603       1.90736175
O        0.57908097       7.21649001       9.70598996      -0.65226792      -0.33498368       0.08116183
O        3.05518001       6.59864003       9.70227001       2.04000007      -0.19549739       0.72331446
O        3.70042999       9.43122997       6.97356995      -0.37842019      -1.04820766      -2.31186162
O        9.44031995       1.14458004       7.16118005       0.28467291       1.63490034       1.39334725
O        4.31005005       6.42559003       7.47152998       0.57589263       0.35808918      -0.99378603
O        6.93330001       1.77773997       7.15466001       1.80481866      -0.82345372      -1.71471745
O        2.90861004       1.61571999       9.88047000       0.88802644      -0.46450713       0.14112895
O        9.29030997       9.48789003       9.16910999       1.08172399      -0.06394865      -0.27514986
O        9.71180995       4.29267002       4.12403001      -0.55243263       0.64600791      -1.30404989
96
Lattice="10.45960625 0.0 0.0 0.0 10.45960625 0.0 0.0 0.0 10.45960625" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2745.47394225 stress="0.011119457592075234 -0.009689163322236391 -0.0049185932797253815 -0.009689163322236391 0.07960805108135555 -0.004495529878849173 -0.0049185932797253815 -0.004495529878849173 0.07326901338217305" free_energy=-2745.47394225 pbc="T T T" config_type=quench 
Hf       7.89325996       6.13921003       8.27048001      -1.21716107      -3.54846254       0.00180458
Hf       4.99450999       5.31156995       0.34219376       1.46279248       1.60918946      -2.95239613
Hf       2.58491000       0.37582903       8.23405997      -0.84684867      -0.36608396      -1.93364562
Hf       7.59575999       7.92532001       0.63296098      -2.58670774       3.10411240      -0.78793975
Hf       0.03509376       8.25143997       8.45518996       0.64825309      -0.73089797      -1.61601668
Hf       4.83179000       0.68269379       5.52620996       1.53483573      -1.21538686      -0.41224878
Hf       2.99178000       5.42674998       2.86278001      -1.46522341      -0.91325860      -0.40785412
Hf       5.37099003       2.81265004       2.52838001       3.29426428      -0.67687010       3.35859882
Hf       7.63068002       0.24149379       8.50242000      -0.02091793       2.08411247      -1.46196207
Hf       5.23550999       5.27766001       5.42818002       0.19620833      -1.05068954       1.47395728
Hf       8.05260003       0.19379370       2.70851995      -0.82964837       0.92672575      -2.59407922
Hf       0.12219372       5.40494996       0.53439373       1.48128866      -1.98932584      -1.86900374
Hf      10.28819998       5.55960999       5.43514998      -1.41580389       2.47881929      -1.13622643
Hf       5.28256002       7.92335005       3.22490005      -0.90449514       3.46353584      -2.37292935
Hf       0.01979376       8.19530002       2.89093999      -0.66416859      -0.25858610      -0.27637196
Hf       2.72866003       0.39239370       2.94348999      -0.94388418      -1.24276085      -0.22889425
Hf       2.40045997       5.51498000       8.20604999       1.18157967       0.18248495       0.77042676
Hf       0.17259375       0.23312098       5.47028004       0.94507540       1.63266277       0.88850338
Hf       7.87780997       3.12015995      10.44259998      -0.41632089      -0.54734077       0.82039301
Hf       2.51785001       2.79232002       0.19049370      -1.27734719      -0.81166803      -1.29886197
Hf      10.10120000       3.02414004       8.01809002       0.96558862       0.88344932      -0.35532377
Hf       5.37444996       2.81711002       8.31146995       2.60750694       0.41800981      -0.25848984
Hf       2.32938998       3.23538999       5.41141003      -0.06353134       0.06689369       0.07252267
Hf       2.65155004       7.87970002       5.72693995      -0.70681968       1.83464548      -2.69262835
Hf       7.36182996       8.73916001       5.54597997       0.66570224      -3.29155622       1.55860392
Hf       2.62097002       8.04864002       0.33256904       0.61661465      -0.47290903      -0.07478339
Hf       0.16439374       0.14864502       0.02399371       2.30342738       2.54113428       3.47974791
Hf       8.03626997       5.35079002       2.84759004      -0.19734238      -0.70667039       2.71215587
Hf       5.00551998       8.24651998       7.88453999       1.96288435       1.26176523       2.50921191
Hf       7.83898004       2.81737004       5.50384000      -1.51106483       0.63608765       1.08443691
Hf      10.26670005       2.66517995       2.95096997      -1.99110830       1.50648992      -3.02240893
Hf       4.95734001       0.00288852       0.37329603       1.76603311      -2.55355899      -1.84084600
O        1.49499999       1.07700997       1.35586004       3.48152856       1.08474373       0.97195751
O        1.51366004       3.95188002       9.13469995       1.05455594       0.79691723       1.23763968
O        6.45103004       9.53405002       1.53891998      -1.20341289      -0.02736980       1.03193746
O        3.38668003       1.73263001       4.39818002       0.47032713      -0.23441900       0.82139771
O        8.37149000       4.18712995       7.08765000       1.57629291      -0.54110034      -0.96173138
O        6.18580005       1.77917003       4.43861999      -1.41386837      -0.84868228       0.78724308
O        7.16949997       6.98152997       2.26361004      -2.59956945       0.23897106      -0.74620346
O        1.57552003       1.43906003       6.74199003       1.52492747       1.21922227      -1.91350163
O        1.54259999       4.42574004       3.88007995      -0.32305507      -1.64651315       2.54245613
O        7.12564002       2.03377002       1.60711996      -1.31614489      -0.76616690       1.85289463
O        0.94514697       1.68882999       4.01983995       1.47669219      -1.25578567       2.05632677
O        5.88065003       4.03247003       6.76049998      -0.30704149       1.14316211      -1.60039246
O        9.73638002       6.48452002       1.76651003      -1.11519975       0.91468122       1.89428372
O        4.28083997       1.09804999       1.81116000       0.96743105       3.25651897       1.41453464
O        8.79963996       7.10438003       9.76952003       1.27026398      -0.13212882      -1.94328243
O        6.81207996       4.20133996       3.98456995      -0.04274810       0.89839222       2.77999663
O        9.56074995       9.92536000       3.88934005       0.91532930      -1.77897307       1.42319844
O        4.31008001       9.59946994       4.20073999       1.21715738       0.07396557      -0.28762925
O        0.79516500       4.24708002       6.80053998       0.28757971       0.84913897      -2.81898336
O        9.53248997       0.92707998       1.49524004      -0.56259204       2.00658175       0.93437366
O        5.97456004       7.31952001       9.76480002       1.27005105      -2.71159414       0.56308012
O        8.30179000       9.71763002       6.90666000       2.93563993      -0.33589216      -0.58556981
O        6.73192004       7.29623996       7.14564998       0.78669543       0.39911706       0.08718460
O        9.38145995       4.41559997       9.45159004       0.57792782       0.58347769       1.03863411
O        4.24203996       4.00565003       9.38708000      -2.77928488       0.76731224       1.95102838
O        3.69157002       9.23096996       1.56535005      -0.45385021       0.41648533      -0.06307627
O        4.25340997       6.70992004       1.67664999       2.05062860      -1.10943355       0.39563953
O        6.69794003       4.42703996       9.48924002       0.36676281       1.33687925       0.35694255
O        8.89235998       4.03996999       1.63177001       1.16736443      -0.10641921      -1.31795472
O        1.00710999       8.97971003       1.24147002      -0.47786522      -0.87903332       1.37925408
O        8.99443005       1.92469997       9.18112000      -2.64530825      -1.66413462       1.44346286
O        4.30146998       4.08666000       4.10828000      -1.04786324       1.29319684       0.74326387
O        8.67281996       1.88546002       3.87107004       0.14336050      -1.21412283      -0.76179582
O        1.87364004       9.60147003       4.22282995      -2.36230574      -0.65983921       0.72284052
O        8.95522995       8.92835996       1.58996998       0.14130490       0.94993494       1.40685827
O        6.62179995       9.65775997       9.74973003       0.05718488       0.37833518      -1.87220933
O        3.31378003       4.67521001       6.59277998      -0.65443028      -2.32649661      -1.82474859
O        8.80504005       6.94241000       4.37032002       0.96611547      -0.67367416       0.18419156
O        9.36047003       6.54194002       7.09511000       2.01559886       1.67964672       0.12708473
O        6.85343996       9.47285997       3.87054999       0.01510218       0.03059995       1.30061794
O        3.76551996       3.73245003       1.69343996      -0.74852641       1.20519578      -2.40589376
O        0.99820196       6.99326000       4.21476999      -1.18978153      -0.36907831       2.28033492
O        1.57897003       7.04472001       7.07086996      -0.70290093      -1.46089132       0.67297438
O        5.92104001       9.90727001       6.88637004       0.40842904      -2.45850048      -1.41750226
O        6.25001000       1.85753005       9.85280997      -0.07698611      -0.78608637      -0.80582203
O        4.48019996       1.40873000       7.42460004      -3.83086243      -1.07752659      -2.63516036
O        3.40591995       6.93927002       3.96589997       3.04690502       0.84006993       2.80811173
O        1.60178002       9.47358001       9.41527000      -1.56109905      -1.74966534      -0.67256020
O        0.82710895       9.43340999       6.87358997      -1.19658367      -0.67009748       0.17522599
O        6.21837001       7.10780001       4.66225997      -1.94688674      -1.45247135       1.08125976
O        1.14642995       3.57594002       1.32333003      -2.23299062       1.95635994       0.34502515
O        0.99856595       1.50924002       9.15933996       0.46935554      -0.38086663       0.74181740
O        1.82187995       6.38158003       1.65436998      -1.29976122      -0.11299414      -2.11134248
O        3.91837999       9.15489996       9.38221995       0.95650064       0.86793431       0.44068896
O        6.20000001       4.44203004       1.79665995      -0.29743917       1.62116074      -2.84130087
O        1.04079002       6.83029003       9.53487999      -1.08147108      -0.40868941       0.46528775
O        3.58066002       6.55090003       9.67274001      -1.44850019      -1.67698929      -0.92277819
O        3.56848002       9.32797999       6.68665997      -1.11016719       0.47663192       1.11357999
O        9.52146000       1.85745003       6.27739995       0.29156393      -0.25389074       0.46634128
O        4.25741997       6.76904004       6.92795995      -1.40620515       0.12731210      -2.20096085
O        6.90103995       1.72373997       7.30080004       1.44648944       0.80560974      -1.03067044
O        3.54303995       1.27842004       9.63535999       0.64535639       0.86954797       2.32282674
O        9.37424000       9.76371003       9.37739001      -1.33960588      -2.55442287      -2.64452183
O        9.28150001       4.18321001       4.25584999       2.20022338       0.98275392       0.88634191
96
Lattice="10.26444618 0.0 0.0 0.0 10.26444618 0.0 0.0 0.0 10.26444618" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2752.56151915 stress="-0.04035700865346193 0.009272352790032674 0.008793833905131465 0.009272352790032674 0.053210720312116044 0.0034384687858253888 0.008793833905131465 0.0034384687858253888 0.02730959785704046" free_energy=-2752.56151915 pbc="T T T" config_type=quench 
Hf       7.57736003       5.58299004       8.07124997       2.34339135      -0.92198178      -0.57060397
Hf       5.46594005       5.59548003       0.19015379      -3.07787275      -2.54275213       3.73506828
Hf       2.36802005       0.17785380       8.08786996       3.98620959       0.16744280       0.64166038
Hf       7.90422998       7.98388003       0.54125379       0.40262532       4.72316259      -0.12783631
Hf      10.14900000       8.19704004       8.11726004      -1.40692626      -0.36760955       0.16327923
Hf       5.35352003       0.26935200       5.38281004       1.81079093       0.54952383       0.32798531
Hf       2.37728998       5.30998995       2.94416998      -0.35290177       1.56105103      -2.02752587
Hf       5.03214002       3.17286000       3.10369005      -0.27916864      -0.14382725      -1.86975563
Hf       7.64650996       0.30025383       8.32937996      -1.21228666      -0.89137456      -1.78841037
Hf       5.44550004       5.54561996       5.51044001      -0.76221380      -0.18327815      -0.25744766
Hf       7.54682997       0.15639803       3.07658001       0.06912204       1.49146541      -1.53060861
Hf       0.07715384       5.28588996       0.32925387       3.36100674       3.99671324       3.50575745
Hf       0.16715384       5.44891000       5.57459999      -0.12601590       0.39546316      -1.12014602
Hf       4.84038005       8.10233995       2.75404001       1.45389655       0.68497193       0.28796504
Hf       0.05715387       8.29155003       3.10702004      -1.58217563      -1.30051287      -0.67030937
Hf       2.47754005       0.26405195       2.88277997      -0.05304626      -0.69604468      -0.21666763
Hf       2.35426005       5.38869999       8.02785004      -0.16191043       1.15178334       1.93567925
Hf       0.33325382       0.68285378       5.64432001      -5.38757797      -7.96320981       3.22208070
Hf       7.94154997       3.01969003       0.39069397      -3.14022009       0.65332303       2.91754581
Hf       2.87050000       2.85022998       0.30521300      -1.43769185       4.27559852       3.14276455
Hf      10.15169996       2.98087995       8.20264997      -1.66722771       0.68594972      -0.43230077
Hf       5.08926998       3.10395005       8.05807001       0.13547640      -1.21284907      -0.28674704
Hf       2.84623998       3.05151002       5.54296999       0.88985590       0.02978667       1.65450480
Hf       2.78401999       8.27307998       5.64698999      -0.45885201      -2.36266910      -2.99303837
Hf       8.01450000       8.22421003       5.42202002       1.17950452       1.16609680       2.06304820
Hf       2.83219001       8.09139005       0.15734801      -1.63042270      -0.07333852       4.89883261
Hf       0.35185382       0.20345385       0.36835382      -2.55692152      -1.80733773       3.34661580
Hf       7.56358001       5.27778998       2.98183003       0.07543398       1.94815657       0.12393623
Hf       5.01411996       8.21210004       8.00329995       1.69234500       2.58888008       1.54220940
Hf       7.91761000       3.02937002       5.54601001      -1.09009420       0.24189758       0.66938886
Hf      10.06060003       2.95398998       2.99987996       1.23987200       0.20555969      -0.96182423
Hf       5.24853004       0.58445387       0.63807595       0.93173478      -3.58768111       0.14196014
O        0.89715796       1.28536999       2.11320004      -2.34076674       1.12644881       0.99940536
O        1.19326999       4.00086002       9.60548003       1.44924823      -2.52987348      -3.05138956
O        6.39408997       9.10242999       1.71440999       0.09511192       1.13793319      -0.12254073
O        4.71564999       2.15978995       5.00214998      -2.39329236      -0.18658174       0.46327360
O        9.14123001       4.66277998       6.91937002      -0.60618186      -2.16492668       0.87436330
O        7.05334999       1.43959001       4.81985998       0.21901972      -1.82609383       0.16632997
O        7.07315996       6.35966999       1.08375995      -0.63927730      -1.31355817      -0.17034610
O        0.63500001       1.00208996       7.78771004      -0.73762923       3.95136590      -0.86691150
O        1.17181997       4.03690999       4.12360001       2.56690451      -0.44016002       2.69400103
O        5.71711997       1.41001999       2.64433001       0.94825772      -2.43805493      -1.85400436
O        1.84032005       1.34515003       4.95814003       5.00411860       2.20864166      -1.87661984
O        6.53518001       4.02984005       6.79869001      -1.90643808       1.57087955      -0.76110706
O        9.56981005       7.31173002       1.11075000       1.92174095      -2.65951084       0.48824473
O        3.31860004       2.02981004       2.39904003      -0.02032265       0.63129334      -1.08186402
O        8.39368004       7.24649002       8.98365002      -0.67822273      -0.70802970      -1.81220135
O        6.56836004       4.06112998       4.22150004      -0.57734895       0.49642414       1.59813909
O        9.21534003       9.74311999       4.42985003       0.32984686      -0.41715475      -0.42159577
O        3.87099004       9.58752997       4.00561000       3.04163500       0.56706661       2.11432511
O        1.25940998       3.97768003       6.95249000      -0.03251654      -1.16457433      -0.77468630
O        8.37874999       1.97074996       2.42505003       0.62663567      -0.58838372       0.37112343
O        5.70488003       6.25224004       8.62490999       0.92760487       1.31863165      -0.65709672
O        9.01703996       9.73709999       7.01626999       0.29892245      -2.51694459      -0.34575173
O        7.25572001       6.54285002       6.21129003      -2.32798696      -1.37910849       0.11035142
O        8.93373002       4.63060997       9.49341999      -0.62898643      -1.84365126      -1.26366756
O        3.80306004       4.37410003       9.27437999      -0.56941198      -0.02687125       0.52718709
O        3.73407999       9.63050998       1.51901999      -0.24159196       0.18307736       0.76041702
O        4.50026998       7.41462996       0.77911499       4.03741338      -3.54556339       1.27619923
O        6.75129998       3.95729002       9.21419000      -2.11807409       0.40771110       1.27813884
O        8.89323996       4.21978003       1.86690004       2.05155746       1.24202297      -2.37763290
O        1.29006003       9.13037997       1.78207004       0.52485866       0.63581422      -0.97567383
O        9.40105003       2.03883002      10.01700005       3.19735754      -0.82673389      -1.92511822
O        3.85364005       4.38645000       4.49138005      -0.12852515       1.35074626      -2.40930158
O        9.64773003       2.13810005       5.10767002       0.17836507       2.61032830      -2.66337550
O        1.55397998       9.12655996       4.35194001      -2.18801819       0.75765841      -0.84279616
O        8.82867998       9.40199005       1.96963996       1.00801823       0.54022493      -0.72413205
O        6.32837996       9.27503004       9.27649005       0.28364376      -1.19967790       0.92548766
O        3.72968999       4.51903000       6.90495002       2.82436165      -0.97066551      -2.07263819
O        8.62691997       7.09633996       3.82476000      -0.90812536       0.35053865      -0.18549420
O        9.77026996       7.13270001       6.36026995      -1.31783337       1.68422956      -0.19219489
O        6.52793999       9.00928999       4.24055999      -1.27559832       0.80176045       0.39619715
O        4.07889004       4.34183004       1.47662003      -1.84348094       0.29180900       1.17389543
O        0.87866800       6.48525005       3.49997999      -0.64099251      -0.17808453       1.08450355
O        1.86950002       6.44258999       6.17530001       1.53882393      -0.08888641       0.77025249
O        6.61562997       9.33267004       6.80818996      -0.91691941      -0.68050744      -0.98148201
O        7.02801005       1.22116999       0.20685384       0.87319779       0.60452351      -1.02368512
O        3.54201998       1.89495995       7.35788995      -3.15305843       0.01307641       0.07341690
O        3.40013998       7.17830002       3.61421004      -1.70032389      -1.32468542       0.94238573
O        1.32655003       8.77070998       9.50840002      -2.93799750       3.59996871      -2.81631008
O        1.28015001       9.15265002       6.82925003       2.54216584      -0.06017913       0.77788376
O        5.71300003       6.30550995       3.32557001       1.25575677      -0.09130016       2.22159716
O        1.33167999       3.97351000       1.72569000      -1.56750912      -0.62397963      -0.14734210
O        1.86707002       1.08769996      10.00709999       2.92367260       1.91806298      -1.90659741
O        1.95766997       6.30722996       1.06548996       0.34347433       0.67658811      -0.53419549
O        3.86805995       9.67839999       9.34868996      -0.24723443       0.20606957      -1.67943521
O        6.31859999       4.10941003       1.80730004       1.94894997      -0.62661914      -1.83547784
O        0.61885383       6.31985000       8.78333997       0.61035351       0.11727042      -0.17954297
O        3.31237004       7.31728000       8.75855996       0.14303139      -2.32764247      -3.53817648
O        4.02215003       9.59120003       6.53898997      -2.10150335      -0.26344100       2.58046474
O        8.36265000       1.87979998       7.17712002       1.86715255       2.42916749       2.39355335
O        4.57334001       7.17698997       6.31347999       0.08231278      -0.81677789      -1.32446613
O        5.93225004       1.32554996       7.76324001       0.13660435       0.92534789      -0.13277799
O        4.57655001       2.16461003      10.02810002       0.12158599      -0.06368219      -0.77127733
O        9.25946996       9.62143005       9.51206997      -1.74892674      -0.40544264      -0.36927593
O        9.01119005       4.46290996       4.30995996      -0.61534844      -0.51969435       0.13998486
96
Lattice="10.22040418 0.0 0.0 0.0 10.22040418 0.0 0.0 0.0 10.22040418" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2759.66032511 stress="-0.02120948322977801 -0.00702162333662234 -0.0005508636304774621 -0.00702162333662234 0.04239525240736804 -0.005200122066342413 -0.0005508636304774621 -0.005200122066342413 0.026058972436604915" free_energy=-2759.66032511 pbc="T T T" config_type=quench 
Hf       7.52643002       5.46227999       8.13629002       0.41865641      -1.06275419      -2.09337123
Hf       5.37751002       5.40852996       0.30519578      -0.81208548       0.88441292      -0.57264161
Hf       2.36521002       0.35499583       8.23327001       1.96980452       1.75102908      -0.71746316
Hf       7.94243001       8.17234004       0.37659583       1.01738861       0.73486042       0.22553789
Hf      10.19169997       8.04508998       7.86622003       0.13522535      -0.49778464       3.65920701
Hf       5.40244003       0.40554196       5.79724004      -2.20312528       0.53748816      -0.96648034
Hf       2.40682996       5.43842005       2.77069996       0.85454145       1.23933826       0.04637747
Hf       5.23596999       3.17716002       3.11682999      -3.22319547       1.09082783      -1.29732976
Hf       7.70797005       0.23269581       8.20098998       0.25458007       0.07739833       0.93345456
Hf       5.43037005       5.73199002       5.42691003      -1.55036654      -3.87180074       1.81163221
Hf       7.39138997       0.31789586       3.23813996       2.35696903       0.62146079      -2.01766815
Hf       0.00829580       5.31625995       0.40809583       2.55843474       0.65152216      -1.87173409
Hf       0.40119583       5.66465002       5.38693997      -0.27868163      -3.41831543      -0.13865300
Hf       5.11747002       8.09765005       2.89498999      -2.18321671      -0.32937645       0.15067125
Hf       9.98539999       8.27048996       2.95983999       1.21175433      -0.92611494      -2.35768348
Hf       2.37061999       0.26549585       3.08907996       1.96975562      -0.87009588      -3.42230143
Hf       2.45935998       5.13402003       7.92534997       1.44110615       1.43632005       2.23790020
Hf       0.44729578       0.45049579       5.63276001      -1.99013081       0.12571517       0.77241269
Hf       7.67116995       2.79543998       0.62066205       1.65626814       2.25245012       0.02297753
Hf       2.88967998       2.90849002       0.71159585      -2.09424117       1.07964522      -2.97781686
Hf      10.01789995       3.11489997       8.20787005       0.98246735      -0.20927365      -0.18132236
Hf       5.13895004       2.98925002       8.12235000      -2.83047642       4.20078290      -1.00339827
Hf       2.89285995       3.11202998       5.34224001       0.98286242       1.77696941       1.51865657
Hf       2.72724004       8.26194999       5.57579005       2.04900267      -0.36541574      -1.78247512
Hf       7.83567002       8.17554005       5.52983001       0.03468981       0.56188171      -0.10154274
Hf       2.83245001       8.06340995       0.21588396      -1.54917524      -0.25903474       1.39025810
Hf       0.28969582       0.38989585       0.55599581       0.69506640      -1.80398458      -1.34428562
Hf       7.72880997       5.36278998       2.93770004      -1.52887641      -0.22460178       0.06385223
Hf       4.95021004       8.19636004       8.06440000      -0.11872780      -1.06651314       0.70278079
Hf       8.08954005       2.98302998       5.61471998      -1.10376044       2.69646420       0.81572104
Hf      10.04019996       3.04824004       2.94761996       2.05552496       0.34471681       0.93762817
Hf       5.23703005       0.34539580       0.51044000      -0.33484259      -0.83668978      -1.15288705
O        0.74039602       1.36836995       2.29832003      -0.45453982      -0.10660078       0.27692650
O        1.30758001       3.75944997       9.37270004       0.16699235       1.22612360      -0.55423265
O        6.58223995       9.31419998       1.89568997      -1.58821995      -0.81551761      -1.68436171
O        4.68620004       2.08198004       4.70684004      -0.42090548      -0.21100745       1.04923223
O        9.10408002       4.51344005       6.90414998       0.26499075      -0.72563629      -0.00902273
O        7.11138002       1.30818997       5.02228004      -0.42412848      -0.31445340      -0.24339240
O        7.18742003       6.48340997       1.08532996      -0.66297110      -0.71313983      -0.14239407
O        0.67463805       1.32457000       7.54561995       0.45301970      -0.35891229      -1.40388679
O        1.53966996       4.04128998       4.02330002      -0.78875682      -0.98454336       1.19244287
O        5.89231004       1.63863004       2.14021999       0.06679147      -1.68000943      -0.41087646
O        2.13394997       1.29211000       4.81674005      -1.32857643      -0.76320901       1.10435219
O        6.54930000       4.05801005       6.73415001       0.18913782      -1.02456386       0.27997681
O        9.74253998       7.14513004       0.84199584      -1.35153511       0.58319836       1.42576070
O        3.14496002       2.06043001       2.44394005       1.40097838       0.79059396       0.11578906
O        8.55410996       7.16257004       8.66679001      -1.73460122       0.27929293       0.25215920
O        6.61417003       4.01096001       4.14537999       2.00985899       0.22284338       1.61385035
O        8.87150001       9.47538996       4.17071995       0.52330324       0.56645268       0.68812575
O        3.82773003       9.42209004       4.05641004       0.47768775       0.35395459       1.76919052
O        1.36050004       4.07525003       6.65042998      -0.68608098      -0.81499881      -0.68422835
O        8.32786996       1.99221995       2.41453001       0.38846604       0.30100374       0.34649600
O        5.72466005       6.32221999       8.58347001       0.90195821       1.27064143      -0.00656643
O        8.94046004       9.57276997       6.74101005       0.85576573      -0.89096458       0.33153434
O        7.12346003       6.43112004       6.24136995       1.61811524       1.41659503      -0.01181875
O        8.77070996       4.29518996       9.40387003       1.56834789       0.49112621       1.00552801
O        3.85917996       4.54340004       9.32203004      -0.13631859      -0.88385596      -0.38088021
O        3.73304003       9.72558004       1.54003002       0.73463075      -0.46104675       0.71606251
O        4.72213999       7.36396004       0.68209996      -0.27767016      -0.44709270       1.03356874
O        6.52429997       4.07494996       9.29100999      -1.58752093      -1.14870185       1.46802385
O        8.97127997       4.30968004       1.73958996      -0.27977788       0.53143618      -0.43997923
O        1.29448001       9.03937996       1.63659996       0.61336285       0.42905354       1.01383712
O        9.55507999       1.90634995       9.98739000      -1.46571741       2.00627937      -0.04660244
O        3.84915997       4.81729001       4.30781001       0.64750649      -2.31898725      -1.74563085
O        9.82220998       2.04169999       4.83239004      -0.99112822      -0.00490809       0.30915128
O        1.19218000       9.18877999       4.19258998      -0.21144443      -0.29397821       2.24414223
O        9.01107005       9.65419001       1.59132000      -1.18138659      -1.42887834       2.93086716
O        6.41274998       9.04460003       9.43691995       0.15057861       0.41254244      -0.31498324
O        4.09660005       4.52726999       6.70399001      -0.54054614      -0.66382778       0.63689130
O        8.34043002       7.07376004       3.51515001       1.00747907       2.57367801       1.17808041
O        9.73386000       7.30434002       5.99730997      -0.24284734       0.27696265      -0.00198041
O        6.28973004       9.16321998       4.34660002       0.21107849       0.24094169       0.79251212
O        4.00919004       4.42966002       1.50374002      -0.29351043      -0.01735798       2.65937388
O        0.62474898       6.35185998       3.46148001       0.68344078       1.25823239       0.48840015
O        2.25818001       6.33775000       5.90245001      -1.02287525       1.60055725       0.32223213
O        6.57667004       9.35114000       6.87327997      -0.39590580      -1.72499123       0.10604610
O        6.91697005       1.31135001       9.99302001       0.23088301      -1.37120606      -1.40183633
O        3.28104000       2.10409004       7.14154002       0.79311711      -0.18902734       0.69997029
O        3.35517002       7.19561005       3.14844998      -0.05376771      -0.28924630       0.21354500
O        1.44469000       9.18117999       9.24556997      -1.68170376      -1.44141467       1.60106415
O        1.36734996       9.15521005       6.93517003       0.92484454       0.32318931      -3.44661450
O        5.93647005       6.36612000       3.65727996       0.10072289       1.41415630      -1.96323965
O        1.07533001       4.12669995       1.67525997       1.54406532      -0.80315264      -0.44058744
O        2.09071000       1.28219999      10.01669998      -1.54839582      -0.54895782       0.47124176
O        1.99899005       6.35213001       0.88427601      -0.08495844      -0.35747444      -0.01284957
O        3.96023001       9.61978997       9.27581000       1.11541333      -0.65597048      -0.24802249
O        6.43668995       4.18004004       1.68915001       0.17339189      -0.46829091      -0.85147900
O        0.76230704       6.27727004       8.54085000      -0.42420493       0.18644726      -0.72898648
O        3.18586003       7.10089000       8.52611003       1.43195861       1.67210132      -0.29692040
O        3.74180996       9.55352005       6.80259003       1.14014467       0.27491289      -0.19298690
O        8.41482997       1.85842004       7.32763999       0.20296363       1.73053667       0.00827120
O        4.83161002       7.50985999       5.84120004      -2.28285815       0.81541142       1.61071411
O        5.81187004       1.31699004       7.62454999       1.20400581      -2.49176631      -1.64014778
O        4.35042000       2.06850995       9.82732999       1.85632566      -0.60155916       1.18233144
O        9.14922999       9.59045996       9.57044003      -1.13250624      -0.64643490      -4.02700394
O        9.15746998       4.49806999       4.38390000      -1.21916347      -0.90810858      -1.09619369
96
Lattice="11.38871357 0.0 0.0 0.0 11.38871357 0.0 0.0 0.0 11.38871357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.78978555 stress="0.045034410859130174 -0.01119503554548435 -0.014510599916500793 -0.01119503554548435 0.03221932356884882 -0.004815788321856407 -0.014510599916500793 -0.004815788321856407 0.04482746908648438" free_energy=-2698.78978555 pbc="T T T" config_type=wetmd 
Hf       8.45808005       9.13238995       6.80197000       1.69851156      -2.97447385       0.53942772
Hf      10.12459996       0.41315406       7.51629995       0.30535492      -0.93407807      -0.21930898
Hf       6.60547004       7.62183005      10.15710005      -0.51159706       3.65931947       0.80476503
Hf       8.10897999       5.64706003       1.34521002       1.14462374      -3.13187476       2.94758253
Hf       0.33789698       0.61815295      11.16060003       0.92272471      -0.58373242      -0.39708918
Hf       6.46940999       3.13793999       3.29965005       1.35890385      -1.70568783       0.30371353
Hf       6.67234001       5.11314005       7.77325996      -1.59318439       0.91401458      -1.87445496
Hf       8.55880001       6.22028997       4.69331005       2.55115758       0.06034103       3.12551599
Hf       4.82764004       0.28473504       3.98407996      -0.07833988       2.54834476      -8.52784842
Hf      11.23010000       4.51257002       6.39057003       1.00618284       1.51881337      -2.40328877
Hf       4.05703002       4.90490995       9.91350002      -1.31881917       4.03185671      -2.15670595
Hf       6.11305999       8.70513997       1.83346000      -0.99452653      -2.31782344       1.54229105
Hf      11.16340006       6.67087998       0.63506804       3.26785870       1.00298483       2.50681521
Hf       9.52419006       9.61485002      11.03420000      -1.60429894       1.20174052       0.10542747
Hf       9.01658997       8.91712003       3.22741998       7.42010267       6.19341051       0.69117281
Hf       3.02988001       5.51496997       1.87490000      -3.14191523       1.82521929       0.99354090
Hf       0.62864902       3.63070002       9.45689005      -1.47051127      -5.44641834       0.10389222
Hf       3.32242998       8.22168999      10.77370003      -4.10938780       0.30261551      -3.97975784
Hf       1.30170001       9.39470004       2.35054005      -5.87599448       0.16610772      -3.66773760
Hf       9.94927003       0.90988601       4.33757002       0.96378342       8.03808662       4.26559806
Hf       3.95425998       1.15926000       8.90534000      -5.50134358      -4.32654101      -7.23457522
Hf       0.79736598       8.84369996       9.12217997      -0.63095980      -0.65373057      -4.68697218
Hf       6.87260997       1.35177003       6.77276000       3.16641836       1.19021024      -2.85594791
Hf       1.78586998       1.77878996       4.99434005       0.26611378      -1.89472335       2.90764915
Hf       0.20247197       3.56838998       2.55481998      -2.26262749       0.76070606      -0.05825713
Hf       5.26729005       6.29883998       4.55728997       0.03182121       2.69603638       3.42905270
Hf       7.63028002       2.46852997       9.65610006       4.02258665       0.54441138       1.01642340
Hf       7.47971997       0.38178703       1.56010001       4.03227827       0.25654190      -0.59754702
Hf       4.78920005       9.21149003       6.64200002      -0.34960513       0.16615417       3.19096707
Hf       4.91507005       2.59350004       0.45885696       3.37153909       0.37489666       4.76210672
Hf       1.46387005       7.87464001       5.17356002      -0.56356569      -0.63005762       2.08318727
Hf       9.47055001       5.42495005       9.67873000      -1.60932336       3.34161436       4.89735774
O        9.32998003      10.83909995       3.62734001      -2.44202406      -3.68985914      -2.75626496
O        1.51582001       8.43241000       7.07168002      -0.71553689       1.03587787      -2.01757604
O        6.98015997       1.02050003       3.29655995       0.37797412       1.63100486       0.38044427
O        5.88756005      10.19290001       2.94309995      -1.22194670       2.63547456      -0.78171299
O        9.41798996       2.32707999       3.12980003       1.38274489      -0.29894342      -0.49057957
O        7.78077002       9.23064995       9.96337006       0.18427546      -1.17286731       0.66081839
O       10.57872856       8.24276002      10.22170002       3.16548259       0.05205019      -2.50467554
O        4.19565003       7.55128995       5.91871000      -0.54499814      -0.71442652      -1.27336765
O       11.38860002       0.48739606       5.98738998       0.58690152       0.74645940      -1.96270198
O        1.76098997       7.71901996       0.69432294      -0.08902698       1.36676499       1.19181473
O        4.79465001       8.86925999       0.36596401       2.77077768       1.23131920       1.90732188
O        5.61666002       1.82678997       8.24506999       1.27461672      -0.49204121       1.60562302
O        4.15221006       5.31193005       3.42304004      -0.94265389      -0.37218224      -0.79692051
O        8.31433000       7.37561995       2.73835001      -2.87335779      -6.83860911      -1.35708371
O        2.01219003       7.37174995       9.23219005       0.61741590       0.92626143       2.79736575
O        7.12741000       2.05921004       0.31600503      -2.15143026      -3.69493802      -1.75082303
O        7.75383002       9.58354006       1.19493002       0.54836966       0.79301099       0.99813957
O        4.92222000       7.72802001       9.22435006       0.11337658      -0.03905826       1.24628633
O        1.23896004       1.54036998       9.57389006      -0.21792474       0.64943297       0.23463117
O        1.23054002      11.25899999       1.64097001      -0.81430536      -0.55887557      -1.42561809
O        4.90551002       1.84793995       2.34766998       0.94865831       1.38298101      -0.03183254
O        2.44764000       8.47392995       3.38863997       2.60426565      -1.44207352       2.90599075
O       11.21390001       5.13039999      10.72680006       0.31952221       0.12972912      -0.54511588
O       10.47939996       4.77542996       8.38166998       1.97278183       0.10236841      -3.48311654
O        9.97622996       4.81312000       5.01923999      -2.68680669       0.94544422      -1.15940224
O        3.75987001       6.46226995      11.24408351       0.72117391      -4.82798542       1.88660072
O        7.65460995       6.35053995       9.21578005       0.09230768      -2.76688750      -2.57336403
O        7.58456003       3.27696999       7.67999995      -1.45677886       1.82238203       1.75035248
O        3.82177997      10.61739996       8.08612000       1.86638658       1.71276057       1.26358706
O        6.76764999       6.68810006       0.62602597      -4.50560987       4.59665745      -2.63310785
O        2.86516003       0.23574500       3.89630999      -0.21252889       1.95726998       1.04939685
O        6.31844997       2.63057998       5.34862995      -1.11040988      -1.08034089      -0.63185341
O       11.19400005       8.49322995       3.78196002       0.80921509       0.47587033       1.19493695
O       10.65360001       8.82422002       1.45091004      -0.36794942       0.36668470      -1.02595170
O        0.86887297       5.59888998       2.08548995       1.80933471      -1.89085260      -0.40844436
O        8.85277004       1.54785999       6.05945001       0.37919259      -1.63768650      -0.18370792
O        0.41870002       2.44679997       0.31639600      -0.90066223       2.19338552       1.59785980
O        9.43522997       6.98727006       0.10441104      -6.11912595      -3.04996434      -0.56607645
O        9.39429005       1.71763997       8.82516995      -4.28809511       1.83083312       1.98519511
O        4.72257004       5.03272002       8.07617002       2.37423890      -0.15833570       0.62168371
O        0.01601891       2.95399997       7.43232003       1.56044284      -0.65774619       1.16573048
O        5.61056000       7.92299000       3.78238003       1.06554585      -0.37832171      -3.14221850
O        5.54753998       3.89113997      10.46860004       1.25918169      -0.80207104      -0.70538208
O        4.79983005      10.86970005       5.48800001       1.73338692      -3.39022999       7.07187060
O        1.98191997       3.29821997       3.02833000      -0.05496231      -0.50255970       0.55313731
O        0.08266623       2.87363995       4.72869000       1.61862593      -0.17161467      -0.98554427
O        3.90899998       4.02475999       1.35338996       0.12904602      -1.18208347      -3.59676215
O        9.48279003       6.95774004       6.34709999      -1.96471320      -0.24883272      -0.16878867
O        9.78007999       5.12005004       1.91643999       3.98597995      -0.40570242       0.73127252
O       10.29700003      11.04520002       9.61548996       1.14801578      -1.77955674       2.20739425
O        2.40719002       4.10659997       9.33530995       1.39422698       0.20908523       0.50016877
O        4.03692006       1.45830997      10.71300001      -0.90494976      -1.49384823       1.03495731
O        7.15814996       3.91585997       1.71789998      -1.29924283      -0.24997825      -0.87143179
O        6.58615000       6.19990998       6.11897005       1.91940152      -2.37732803       0.69609216
O        6.59381996       8.76925000       7.08414997      -3.43862113      -1.07955963       0.90000154
O        9.41220996       0.27301104       0.83184804      -1.15716288      -1.16234991      -0.73005695
O        7.72428997      10.88379996       7.08842006       0.13525683       3.83402014       0.45135356
O        1.60340001      10.13630004      10.22150003       0.95313585      -0.09039271       1.32604573
O        8.55792001       3.98216996      10.63050006      -0.66056713       0.05301544      -1.84676912
O       10.29269999       9.60809003       7.19726997       0.10084905       2.58437846       1.51274350
O        8.16787000       8.82081001       4.96655000       0.32953192      -0.96047433      -2.58069916
O        7.23608999       5.09504999       3.71334996      -1.88279176       0.62778692       1.54882116
O        1.49410002       5.99470996       5.36523002      -1.84974684      -0.93802663       0.77945780
O        2.57017003       1.77562003       6.81163002       0.70832828       0.51000969      -2.32714102
96
Lattice="11.389346 0.0 0.0 0.0 11.389346 0.0 0.0 0.0 11.389346" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.6914705 stress="0.046076106055735054 0.007549943472499334 0.01514714041194927 0.007549943472499334 0.07428468290878708 -0.001511081124621039 0.01514714041194927 -0.001511081124621039 0.08065691556245183" free_energy=-2698.6914705 pbc="T T T" config_type=wetmd 
Hf       8.29692000       8.62657995       7.12282000       3.00018925       2.58021924      -2.55448354
Hf      10.44479997       0.66920597       7.86606002       1.80421653       0.09645690       0.07743431
Hf       6.43802999       7.70166004       9.61842001       1.22226346      -1.08334633       3.34416890
Hf       7.87067999       5.64705004       1.10491998      -1.88640035       1.03262201       1.17082219
Hf       0.24767602       0.85559296       0.00057835       0.20175143      -0.28217594       0.12353221
Hf       6.29721997       3.40065997       3.62107001      -1.10051320       0.65779383      -4.89694086
Hf       6.15623001       4.71848999       7.10098001       0.02735411       3.44950046       3.70457517
Hf       8.54636000       6.18561998       4.72034998       2.24312257       1.00428013      -0.73830018
Hf       4.92562996       0.38892897       3.71164003      -1.65408905      -2.69572364       0.90111907
Hf      11.28042205       4.96035004       6.13394003      -4.05449834       0.40487554       1.27514346
Hf       4.00617000       5.15145996       9.84111999       0.26418193      -0.99985352       0.53418701
Hf       6.10748998       8.70421998       1.74318997      -0.69888759      -1.85759497       1.42729556
Hf       0.09294925       6.72112995       0.50725903       0.97808938      -0.11749210       0.92202069
Hf       9.28966995       9.57266001      11.08550000       1.83128087       0.93626437      -1.21045995
Hf       9.56944001       8.94195003       3.18260001      -2.22759466      -1.71197824       1.43801292
Hf       3.09707001       4.97621005       1.87432998       2.39291511       7.70236692       4.77252776
Hf       0.88090099       3.26133000       9.37318005      -0.82837803       2.03088822       3.03292138
Hf       3.32231995       8.64194999      10.39100001       0.41542749      -0.18648629       1.90495017
Hf       1.02778996       9.83339004       2.88465005       3.50996435      -3.20125618      -2.07219585
Hf      10.11259997       1.09876005       4.62179000       1.98792193       1.91859501      -3.79930711
Hf       3.68070998       0.60296997       8.69695005      -1.02332206       0.95016662       2.68989446
Hf       0.56729797       8.75560996       8.89746005      -0.56791650       3.39057569       0.25344781
Hf       6.96366004       1.25183001       6.49001996       2.61304262      -4.05580167      -1.24571588
Hf       2.10105997       1.77046996       5.27060004      -1.89894544      -1.05995707      -1.70073683
Hf       0.62399300       3.47226001       2.77217001      -0.35926906      -0.91935231       3.22224126
Hf       4.90902999       6.64939005       4.83500995      -3.32406699       0.77494420      -1.64944204
Hf       7.35486004       2.61675999       9.60998005      -3.15058389      -2.87303964      -1.74543216
Hf       7.87650997       0.43657402       1.66835001      -0.99579227       0.76268196      -2.18543805
Hf       4.68690995       9.39894002       7.02194000       1.78554037      -1.20887409      -4.79914882
Hf       4.98261997       2.20363003       0.48882002      -1.09244972       3.18779966       0.96148534
Hf       1.51886997       7.75950004       5.64095002       1.20000931      -5.57879140      -5.27724945
Hf       9.42295001       5.87927004       9.48971994       4.66076134      -4.84081483      -2.92110440
O        9.85264999      10.93750001       3.42450004      -0.12230579       0.32912477       0.81314457
O        1.53248001       8.86432002       7.10812000      -0.25744158       2.30586764       3.78356792
O        7.67421001       1.87643997       2.94595001       0.10848799      -1.97152323      -0.45845466
O        5.82610002      10.64760004       2.40157003      -0.13374272       1.67350934      -0.23384476
O       10.74580000       2.19917998       2.65766004      -4.67517644      -4.23460317       1.45185549
O        7.74761002       9.29972002       9.74927995       0.69942609      -1.05317736       0.68205227
O       10.52430000       7.82334997      10.39540005       0.49916163       0.13177063      -2.14013092
O        3.81384005       7.76841004       6.18060002       0.24883226       1.62673317       0.54756608
O        0.44647899       0.84638103       5.70118998      -1.01376701      -0.98015034      -0.96400819
O        1.29866004       8.16399995       1.70899005      -0.11854201       2.32076151       0.50175875
O        5.25781003       8.79597996       0.01939469      -0.84183097       1.79342376      -0.67744805
O        5.86697000       1.17427005       7.91042004      -3.94804120      -1.99801209       4.10065508
O        4.42920003       5.06908003       3.79874996       1.95451172      -1.86901319       0.26200029
O        8.27439996       6.77963998       2.79968997      -1.02600884       0.72047953       1.22089230
O        1.88491000       7.51374005       9.76604005      -1.51988074       0.61558370      -0.29719651
O        6.41117004       1.00460000       0.08969611       4.48130133      -0.11053551       0.85551114
O        8.06145005       9.80535004       1.78678998      -0.86175403      -0.99545764      -1.12481824
O        4.49657997       7.22745995       9.62830004       0.31003155      -1.52571368      -0.94601219
O        1.32705004       1.26792999       9.38476997      -0.80496904      -0.48218325       1.34670009
O        0.91627095      11.12110002       1.55871002      -1.20378594       2.39188847      -3.00429418
O        4.82091996       2.10334000       2.65581998       0.65121914      -1.07795745      -0.60146256
O        2.37097995       6.59594999       4.17290000       0.65688459       2.13791183       1.44889923
O       10.99069998       5.06601003      10.55769994       0.49258861       1.54901602      -1.33533823
O       10.04080005       4.79474998       7.94012003       1.44468103      -0.33936740      -0.61155224
O       10.57520001       6.08648996       4.39069003      -0.90037204      -2.30704405       2.74505644
O        3.16496998       6.46404997       0.59877801       0.33627453      -0.85215267      -1.27621509
O        7.00933997       5.65542998       8.65254003      -1.20011783       0.09207183      -1.30807213
O        7.08195001       3.05502999       7.23980999       1.42879266       1.68863968       2.08813026
O        4.13983001      10.05780002       8.72059000       3.44880427      -0.24128777      -1.79909483
O        6.33002004       6.85478996       0.94681399       1.84280114       0.06707907       0.05191127
O        2.82384996      11.21329997       3.81087005       0.30667317       0.79650715       1.02120880
O        5.99692996       2.01953002       5.03632996      -2.14714977      -0.85440299      -0.93101253
O       11.30578374       8.68548998       4.11866997       1.08774296       1.18669814       0.56138813
O       10.26919995       8.76274995       1.32938998      -0.06806685       0.29379715      -0.05115237
O        1.25445002       4.92623998       1.86832996      -2.53999376       3.84840469      -2.88297679
O        9.03024001       1.52644001       6.12907997       1.22411678      -1.10387557       0.35746148
O        0.85155703       2.86643006       0.21764801      -1.64115857      -3.82916177      -1.40814154
O        8.13062997       6.75807004      10.48129998      -3.05264880       1.25036905       3.03979813
O        9.21195999       1.31760998       8.94367005      -2.45174377       1.29542688       0.69499139
O        4.31919000       5.01513997       7.89105997       3.44478603      -0.24635673      -1.35853507
O        0.13673001       2.70695996       7.73236003      -0.94729196      -1.60873974      -1.54483075
O        5.11846002       7.86290995       3.47152995       1.72386169       1.23782990      -1.96873073
O        5.42067005       3.38750004      10.13870002       2.46246228       1.47013366      -0.60483646
O        5.41682000      10.36339998       5.10363997      -1.36937961       1.02076869       2.81606938
O        2.13105005       2.40731003       2.98905003       1.22367666       0.02708465       2.90919913
O        0.47458300       3.39203994       5.05796995       1.59887098      -0.81063660      -1.24007279
O        3.93092002       3.90836000       0.79904895       1.36083430      -3.80920478      -5.09557938
O        9.37225000       6.70522997       6.83575996      -1.62067499       2.38472571      -0.57648033
O        9.92154996       6.06710997       1.25266998      -0.79477927      -0.81843465      -0.31063399
O       10.80210004      10.60250005      10.00959997       1.54688207      -0.97770979      -0.24191410
O        2.42957005       4.36754005       9.12026994      -0.85984917      -0.62662124       1.36563370
O        4.00715996       1.52509003      10.42100000      -2.08624954      -2.62556624      -1.75397293
O        6.30952001       4.22447005       1.62594998       2.96183440      -0.44735752       0.63258808
O        6.80281001       6.24328003       5.85475003      -2.52937409      -0.99699313      -0.54343727
O        6.12651998       8.36209997       7.82535996       1.37292411       0.20225184      -1.85602644
O        9.35307000       0.32947795       0.04275595      -0.60233856      -0.01317219       3.56653020
O        7.75522995      10.46759996       6.71850004      -0.05950933       0.34520325       0.42538010
O        2.38989002      10.24070005       9.70754995      -3.97843217      -0.91023486       1.68256773
O        8.45472998       3.80270001      10.23149996       1.69519838       3.33315021       1.67460005
O       10.26059997       9.48819001       7.72794005      -0.68900815      -0.30712132       0.03689717
O        8.57059995       8.46879001       4.95894004      -0.28357739      -1.16826931      -0.07101139
O        7.91074999       4.16849004       4.09554003       1.54124095       3.08687574       2.03370643
O        1.31276996       6.03770997       6.58282001      -0.02511000       1.20140813       0.67024536
O        3.22821001       1.18509004       6.83452000      -1.05615623       0.56004891      -1.13050333
96
Lattice="11.3872562 0.0 0.0 0.0 11.3872562 0.0 0.0 0.0 11.3872562" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.63965633 stress="0.03435516758602798 0.003263822790891145 0.007518663325635766 0.003263822790891145 0.05370063038807763 -0.011885405430826768 0.007518663325635766 -0.011885405430826768 0.039792043244374874" free_energy=-2695.63965633 pbc="T T T" config_type=wetmd 
Hf       8.34359999       8.96253005       7.14417005       0.69838652      -0.52554160       0.12745703
Hf       9.41670996       1.00695001       7.87461004       3.07078236      -3.21743717       3.31010511
Hf       6.41321000       7.32013003       9.22522995      -1.09225281       3.54356416      -1.35491234
Hf       8.34796996       5.79871004       1.42296998       0.09712559       0.10889586      -3.19723533
Hf      11.15689998       0.86467604       0.05650630      -0.51101621      -1.76584199       1.22946048
Hf       6.61220002       2.97224001       3.53760999       4.16282550       2.49120430      -7.51073848
Hf       6.02506000       4.43196999       6.52063999      -4.08758992       2.80798959       3.39783098
Hf       8.34669004       6.13312996       4.61101000      -2.82794528       2.35398775       1.45166779
Hf       4.96883995      11.27824918       3.67027995      -0.30077252      -3.02223476      -0.72071205
Hf      11.16120003       4.29897003       6.66577000       1.31513328       0.80182824       2.16833335
Hf       4.24905000       4.76931996       9.27922000      -0.08282710       0.13927294      -2.78881263
Hf       6.00305003       8.55352998       1.47854002      -1.29883446       4.10459386       4.31078441
Hf       0.75019301       6.82276998       0.56223803      -4.50034110       0.03588748      -2.36686362
Hf       8.81127005       9.06134000      10.64040000       4.19554220      -2.70745617      -2.93662730
Hf      10.07779997       8.71217997       3.18640002       0.97098835       3.65835084      -0.95672770
Hf       3.62279999       5.69100004       1.51223001      -1.78861876      -4.88143077       6.28866238
Hf       1.02398000       3.72401994       9.95829003      -1.19162999       4.30056418       0.07234638
Hf       3.81128003       8.52130997      10.44129997      -2.91412062       1.47833498      -1.92574507
Hf       1.85704000       9.92333002       2.99550998      -3.71292514       2.07043718      -0.64515552
Hf       9.92860994       0.71449703       4.12849005      -0.48634021       2.56263442      -4.85780670
Hf       3.24688002       0.19838297       8.69830995       2.53453401      -0.75895823       6.04406679
Hf       0.33579105       9.25630998       9.50205005       2.20508844      -1.65802839      -1.13700733
Hf       6.32548998       1.41846997       6.72890004       1.46838279      -2.30708907       2.04123425
Hf       1.47665998       1.31048997       5.12321003       6.15176339       0.21326209       1.42554561
Hf       1.16854998       3.36884994       2.94398003      -1.81392410      -2.59646312       0.81554667
Hf       4.59403000       7.17437998       4.70630004      -1.07399370       2.23959875      -1.70264596
Hf       7.32533002       3.28786002       9.83640995       0.17359739      -0.47709026       0.41003277
Hf       7.72980001       0.30734899       1.22669001       1.78498852       2.94478750       4.69094933
Hf       4.96846997       9.81664999       6.80872004      -1.13635494      -3.41573168      -1.53577432
Hf       5.09713003       2.23009995       0.50945195      -2.20547085       1.05930631      -1.70161905
Hf       1.36922999       7.92577002       6.05762004      -0.10869548       1.52404642      -0.00220006
Hf       9.61250005       5.99161005       9.44683996       0.10557907       2.03532361       2.47079799
O        9.36875003      10.60480002       2.95531001       0.71822774      -0.16734558       1.55097994
O        0.64085998       8.99953999       7.55944005       0.93516332      -1.48226369      -1.42381197
O        7.88514997       1.30052999       3.22787002       3.42109818       0.91754891       0.67281500
O        5.98483998      10.75959998       1.86754999       0.04145171      -1.06473614       1.95687898
O       10.82820000       2.27196998       2.98080004       0.48805035      -0.45498911       2.13605530
O        7.69710002       9.15642997       9.16403996      -1.32820373      -0.62490631       1.60057721
O       10.68430004       7.53205996       9.98902002      -1.18887268       5.80758723      -0.87005285
O        3.58591997       8.07577002       6.42388999      -0.15590437       0.03927325       0.09617447
O        0.22275398       0.08126470       5.00839005      -3.70064479      -2.33632733      -0.64886190
O        3.43796000      10.42550004       2.32742000       3.26181890       1.36121336      -0.20674791
O        5.79225996       8.57723995      11.01930002      -2.28322021       0.75289711      -5.00565969
O        4.65426005       0.48218095       7.24217002       1.61026339      -0.34094230      -0.46136731
O        4.51472995       5.52463997       3.54509005      -2.92015069       1.02088360       0.68912319
O        8.71770996       7.57833003       2.64021005      -1.17711272      -4.81076141       0.49763514
O        1.47187996       8.01934001      10.61630001       3.57899303      -0.38654831       0.47210124
O        6.69773005       1.31025995      11.31729996       0.10395972       2.16921254      -1.96825992
O        8.07550002       9.88474999       0.70935797      -0.90105339      -0.92237296       0.72294057
O        4.37436995       6.72998001       9.34708999      -1.81410846       3.67211953       2.09806086
O       10.81420005       1.39292004       9.40343003      -0.94758753      -0.54406119      -0.46291106
O        0.61936402       0.11354381       2.16773002       0.43593964      -1.13112676      -0.22902841
O        5.95001001       1.75956999       2.42292002      -6.88825059      -2.94475449      -5.08774159
O        2.50549995       8.68850996       4.23488004      -0.33857340      -3.58765319       1.47012952
O        0.15885496       5.52719003      10.39240002       2.10290704      -3.25006846       0.42392764
O        9.99380996       4.42960998       8.58237003       1.42727788      -3.87889558      -3.33251202
O        8.89848003       5.03233996       6.00701997       0.85571542       0.05258862      -1.65697103
O        3.94222004       7.14702995       0.56041004       0.18751935       5.54646957      -2.44720748
O        5.95826998       5.64213003       8.45680002       3.35400803      -4.24752252      -3.12699560
O        5.93146996       3.02397004       7.97723996       0.55263329       1.06299847      -1.00511429
O        4.29168002       9.78063004       8.72532997       0.91291570      -1.43899048      -1.12384277
O        6.80533996       7.00233004       1.19533998       3.05859128      -5.18481084      -0.26661683
O        2.91424995      11.12672717       5.19886002       0.48587871       2.41440281      -2.57395384
O        6.12945996       1.02926995       4.90943001      -4.03075547      -2.83715487      -2.97408292
O       11.30443839       8.40279994       4.55706002       1.33983073      -0.69701190       1.66202993
O        0.14746201       8.58243004       1.58034004       0.50506289      -2.20126140       2.10482418
O        1.54644997       5.02511998       1.95123004       0.80303284       2.64485709      -1.19905880
O       10.11849996       1.99693996       6.45191005       0.36215017       0.61921298      -2.06179249
O        0.60627005       2.58511999       0.06928713       1.74230140       0.92388269       1.12779011
O        7.85106005       6.71420001      10.22400004       1.66065080      -0.28164679       2.28755722
O        7.93761003       1.96865003       8.54344998      -0.00895369      -0.86887974      -0.38441580
O        4.00543002       4.40439996       7.07251004       3.19548755       0.84804529      -0.09174306
O        1.39315997       3.96577003       8.05356999      -1.85136119      -1.18126031      -0.78336468
O        5.04959006       7.86004995       2.97905995      -0.62724177       0.23261990      -1.35970700
O        5.61124996       3.89827002      10.58789997      -1.03926089      -1.21749815      -0.09289747
O        5.39838000       9.30373005       4.77944004      -0.52255134       3.59354765       1.54122625
O        2.66775002       2.22965004       3.36752003      -1.88687945       0.03511755       0.90612372
O        0.69607496       3.35277000       5.03036996       0.66828503       0.43396827       0.18378825
O        4.74300002       4.29953005       1.60262000       2.58493660      -5.30890805      -2.42626002
O        9.01282004       6.95034995       7.84939000      -1.22484482       2.83885205      -0.73579425
O        9.95145995       6.39176005       0.52473103       0.05665214      -0.14996715       2.30069911
O       10.88940001      10.14649997      10.95199997      -2.84837527       1.40537483      -0.01526332
O        2.80189998       4.97728997      10.62870005      -0.47791411      -1.95669988       0.01229133
O        3.98417001       1.38482996      10.42280001       0.47857549       1.86521740       1.13076073
O        8.18915999       4.45244997       2.93184998      -1.03650171       1.93644144       1.46833441
O        6.21332995       6.14402005       5.10914996       4.44796592      -1.65625589       1.97836914
O        6.36848997       8.47269003       7.44799001      -0.52341504       0.00434681      -1.48142178
O        9.50428001       1.35419995       0.74546502      -2.18261688      -1.70293691      -0.28645322
O        7.56903996      11.17790001       6.61690000       0.13624622       0.42483081       1.37729839
O        2.63397997      10.33240000      10.30020003      -0.93610989      -1.35816806      -0.41324052
O        8.41803996       4.05016998      11.14120003      -0.23797538       1.61575150       0.40797481
O        9.47357997      10.25910000       8.30505003       1.85901591       0.62032523      -0.75931124
O        8.46695005       8.41812002       5.12278005       0.93661955      -2.22697931       0.95614197
O        6.79025002       3.00689997       5.23731000       0.46507749       3.59954880      11.44190769
O        0.62708196       6.11164995       6.49333005      -0.58398290      -0.49902045      -0.98284614
O        1.82720995       0.14161704       7.67860996      -2.91294530       1.34302296      -2.24344503
96
Lattice="11.38207092 0.0 0.0 0.0 11.38207092 0.0 0.0 0.0 11.38207092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.44569531 stress="0.038073623605580455 0.003056078016888761 0.014725205987726768 0.003056078016888761 0.024258752315704745 -0.016271627835252458 0.014725205987726768 -0.016271627835252458 0.026531753289955388" free_energy=-2693.44569531 pbc="T T T" config_type=wetmd 
Hf       7.99034001       9.45599005       7.00265000      -0.12753011      -3.81081637      -0.43787605
Hf       9.82824000       0.61395403       8.00631999       1.69489680       9.69577176       0.10525215
Hf       6.88034999       7.49149002       9.06102001       2.50265995      -1.20002676       1.23800101
Hf       8.05911003       5.47889005       1.66918002       1.48014001       2.29538313      -3.72099255
Hf      11.06959995       0.49611397       0.25403701       1.48965932       1.77785366      -0.39515517
Hf       6.47702004       2.49362997       3.42889997      -1.74059968       2.74129145      -2.99610835
Hf       6.50711003       5.21866996       6.50964003      -4.00858611      -4.14579388       2.89141941
Hf       8.40284004       6.12583000       5.03235001       7.38887126       1.47902485      -6.05325582
Hf       4.65447003      10.72349997       2.96375002       0.57808116      -1.76571417       5.27093483
Hf       0.16445704       3.95278004       6.58481998      -1.69837022       0.36911110      -1.86034439
Hf       4.11598005       4.61383001       8.36264004       1.15211962      -4.11849306      -0.27530904
Hf       5.68741995       8.26264001       1.25177000       2.70764655      -2.47132026       4.48341639
Hf       0.68730897       7.06070004       0.85131403      -2.46940237      -1.52955559       1.19038541
Hf       9.07359003       9.45859996      10.11320004      -0.55824606      -0.00537138       1.83757622
Hf      10.08240005       8.57769004       3.87782000       1.58947297      -3.56446028      -4.09574469
Hf       3.66187002       5.42620995       2.39528000      -3.17942351       2.28655843      -7.90335589
Hf       0.94951205       3.70017000      10.35339998       1.86768913      -2.88142158       0.61429577
Hf       3.39809997       7.91094005      10.13050000      -0.02378535       2.85204838       2.77842294
Hf       1.50214005      10.16020003       3.30216994       0.53717201      -0.29598101      -4.88327889
Hf      10.18499997       0.82519798       3.38244997       1.65017167      -0.09303255      -4.42987801
Hf       3.49609004       0.55681296       8.86899002      -4.85034009       0.16206621       1.30898485
Hf       0.64243094       9.37650996       9.04982005       0.39828401       1.00799553       4.53744450
Hf       6.45759005       1.50637998       6.90352001      -1.31038324       1.52378461       1.84233316
Hf       2.14371005       1.22858995       5.37690999      -2.34590734       2.61611144      -6.05821995
Hf       1.08193004       3.52635998       2.83395002      -0.17145154       1.37846497      -4.10106523
Hf       4.40205998       7.45384997       4.80110002      -0.71995353       2.70691664      -2.61272882
Hf       7.64808000       3.53459001       9.75902005      -0.90365536       0.67127668       2.25898059
Hf       7.31657002       0.31212905       1.44077998       0.10899635      -0.62415553      -2.96795123
Hf       4.36239005       9.57818000       7.14785005       2.63368612      -4.32719555      -6.38455086
Hf       4.51862001       3.17879000      11.31708419       4.21856292      -4.58059383       2.16627870
Hf       1.37241995       7.27159001       6.06305003       1.55292367      -0.44150502       0.67163319
Hf       9.82313002       6.05824998       9.85723002      -0.22878485       2.06921027       6.81931902
O        9.83790998      10.16540004       3.00715998      -0.19102556       3.49472007       1.39095856
O        0.87390801       8.03918002       7.78147002       2.34999469      -0.67096943      -3.88743645
O        7.62856999       1.05030996       3.30812004       5.08393772      -0.76551794       0.61460706
O        6.46748995       9.95211005       2.47496997       0.85950626       1.74446970      -3.43482459
O       11.05000003       2.33478998       2.37224997      -3.68337027      -2.10924583       1.80163350
O        6.92865003       9.32226995       9.12758999       1.01220502       3.77829604      -1.11582223
O       10.86359995       7.45347004       9.35780000       0.46293432       4.17393322       0.62458292
O        3.39111002       7.88364994       6.70113996      -1.62592714      -0.90092772      -2.07097265
O        0.53067403       0.09533361       4.67637005       0.53511224      -0.12501702      -1.20830432
O        3.13370004      10.35199999       2.04617003      -3.22634467      -1.50803823      -0.24197987
O        4.78226997       8.96168003      11.20929996      -2.79023500       0.75250651      -6.08970124
O        5.08129997      11.23142796       7.71537001       1.50129551       4.69339795       0.19707180
O        3.92125000       5.72171003       4.02407005       2.80129745      -1.94589119       7.49883721
O        8.79125002       6.66245003       3.02201996       0.79643249       0.58145285       3.90502112
O        1.58913003       8.63818996      10.78100003       2.44710920      -3.12202156      -1.23875491
O        6.57959003       1.96991004      11.18719996       1.44738772      -0.26602101       1.48695764
O        8.00428999      10.54300002      11.27065490      -0.03932175      -0.87481171      -0.30751258
O        3.88736000       6.26978998       9.02757994      -0.37868047       5.13891546       3.02363939
O       10.37700003       1.40497996       9.95372004      -1.50303817      -0.75873870      -3.31121977
O        0.66326002       0.01034653       1.83750002       0.32361651      -3.18092586       5.29454858
O        5.41546004       0.99206995       2.49042000       1.19463923       3.02151504      -2.11350100
O        2.74477001       7.65128997       3.57832994      -0.82178956       2.23474520       3.87119157
O        0.58387201       5.52420002      10.64930002      -0.27268643      -0.80061165      -0.01566548
O        9.29150000       4.66723002       8.83801997      -0.68411427      -3.01347458      -2.40205362
O       10.07200002       5.58233998       5.85217997       1.58430444      -1.05949502       1.07813262
O        4.02787997       7.13522005       1.24025999      -1.90552497      -2.65479617      -1.64958546
O        6.61131004       5.45130002       8.56073998       0.32377224       0.54966549      -2.39285096
O        5.14690998       2.97330003       7.68773002       1.55839012      -2.27553912      -1.52163563
O        3.25817995       9.47122996       8.68860002      -0.65146012       0.21636827       2.76940741
O        6.79177995       6.73289002       0.79814803      -0.47366228      -0.08222570       0.54165092
O        3.43897003       0.41335299       4.23477996      -1.54311879      -1.05510247       1.99040526
O        5.88228999       1.98620996       5.11700997       0.09136325      -0.67991704       4.46221982
O        0.14425500       8.58159000       5.15417004       1.37402246       0.11547432      -0.46742058
O        0.33921405       8.35520004       2.14484996      -0.22603502       2.35598304       2.75689771
O        1.39372002       5.78274001       2.36904000       1.53878733      -2.79693544      -1.81565943
O       11.06939997       1.88867995       6.70162996      -2.19856001      -1.45439975       1.40513062
O        1.25573995       1.91049995       0.55450797      -1.37666013       3.34972619      -3.38043054
O        8.38504997       7.72901996      10.43779998      -0.68401063      -2.22464655       0.67520088
O        8.08754005       2.46204005       8.17385997      -1.30938797      -3.15599625      -2.24643580
O        4.56561999       5.37124001       6.63187995       1.33770300      -0.19600046      -0.52696158
O        0.86039203       3.70980003       8.43353998       0.40718790       0.07869939       0.56335620
O        5.32861996       7.98038002       3.14832999       0.10833369      -1.14242067       1.32800306
O        5.67227997       3.80542001       9.92004004      -2.06925758       1.91507696      -0.26980198
O        4.47340997       9.57105994       4.89076000      -0.31234234       0.67486139       2.33010116
O        2.47900002       2.55276005       3.42394001       3.19729769      -0.84140437       0.16411525
O        0.69531899       3.24940005       4.54809001      -3.01096219       0.49344525       8.27080820
O        4.81382005       3.92245001       1.82273998      -0.34861439      -0.38998341      -0.72467792
O        8.59374002       7.76556995       8.09666005      -1.39399677       0.20314602      -2.26282811
O       10.16540004       6.35796005       0.86695402       1.02893400       0.34627731      -1.14741003
O       10.98840003       9.98628995      10.94099996      -3.13367051      -0.62609952      -2.34219364
O        2.99457005       3.94612005      10.61170004      -3.08776147       1.85930942      -2.32434342
O        3.87522000       1.38820005      10.50239994       0.25015405       0.01980796      -1.48248017
O        7.49628996       3.91371996       2.49486003      -0.45120011      -1.37175712       0.57752943
O        6.67542001       6.76631996       5.49987005      -2.61711193       0.15014983       0.71474472
O        6.23166004       8.64697999       6.87605997      -1.30545910       0.93730846       0.95712144
O        9.33123003       0.65674003       1.27502004       0.36813118       0.79736302       2.29745125
O        8.06532999       0.09371496       6.70872998      -0.06011998       0.05357449       0.90282508
O        1.39102998      11.29209997       9.42896002       1.50073706      -0.89887691      -1.87289380
O        8.29122005       4.80492997      11.20629999       0.54407140      -1.28308061      -1.79151882
O        9.89303004      10.13869998       8.09152002       0.23391935      -2.26047884       1.23630399
O        8.73044005       8.21996999       5.08017997      -2.25703045       2.01524894       4.23270476
O        7.72363999       4.30147001       4.97272002      -2.42114296      -0.12922556       2.41944202
O        1.61229004       5.22230004       6.30699000      -0.41088298       1.98962818       0.15939823
O        2.36808003       1.43080997       7.18973004       2.98731428      -0.89190480       3.27601396
96
Lattice="11.37638695 0.0 0.0 0.0 11.37638695 0.0 0.0 0.0 11.37638695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.2928295 stress="0.05893742964670778 0.0028102515362830593 -0.005445530603014027 0.0028102515362830593 0.0691184485981984 -0.0072235421674179505 -0.005445530603014027 -0.0072235421674179505 0.07800169192182985" free_energy=-2693.2928295 pbc="T T T" config_type=wetmd 
Hf       8.68575995       9.57191997       6.70225002       2.19672711      -0.55177951      -0.31727823
Hf       9.82425005       1.37458995       7.90296999       3.13480743       0.94929428      -0.58358152
Hf       6.48762004       7.10560995       8.62576998       2.05254150      -1.08985002       1.90459425
Hf       8.17479999       5.78147996       1.75353001       0.42203838      -1.07748756       1.76138516
Hf      11.34140001       0.75665897      11.01110004       0.03415572       2.26603990      -1.69031225
Hf       5.99505001       2.89270997       3.51889998      -0.27118945      -1.24419631       1.88658739
Hf       6.67000001       3.79411003       6.86588001      -2.94907292       6.31498625      -6.65157271
Hf       8.91008000       6.33435997       5.58344005      -1.55555274      -3.06603793      -1.77565759
Hf       4.75466002       0.03851305       3.42405004       0.69486496      -3.66725333      -1.03846148
Hf       0.54920100       4.41121998       6.79506996       1.07790461      -1.79124567      -3.20966048
Hf       3.42517005       4.33656995       8.01337998      -0.63901681       0.05087116      -1.21701074
Hf       5.48710002       8.19052000       1.58180003       2.02802647       2.38945588       2.19293494
Hf       1.07307997       6.93757002       1.51987005      -2.12754025      -0.30299368      -0.76871037
Hf       8.81200997       9.58893995      10.00939995       0.22633737      -1.86310894      -0.39763543
Hf      10.10269998       8.71562001       3.42092995       1.52132328      -1.67069728      -1.92062825
Hf       4.07301001       4.86506000       2.55445996      -3.35263206       1.31267370       0.90857524
Hf       1.00073002       4.26022995      10.17360001       0.24999652      -4.01592854       1.25711646
Hf       3.04144998       6.93698004      10.39409999       3.27733514       3.37877348       1.15465918
Hf       1.46008998      10.74870003       2.75415002      -0.89732654      -1.80860547       0.80690875
Hf       9.87907002       0.66196101       2.91860001       0.71442447      -0.76958739      -2.07151321
Hf       3.28124999       1.04763998       8.79769995       0.76247497      -1.74790925       0.25865277
Hf       0.81852001       9.73667997       8.99215005      -1.18607910      -2.55511737       0.40942447
Hf       6.66324995       0.96274597       7.83725998      -2.73997692      -3.39092308       0.58358859
Hf       2.37826998       1.42436005       5.09626004       0.17847093       2.22729888      -0.36560246
Hf      11.30721488       3.62528001       2.59380997       4.36043922      -3.76802003      -0.60187126
Hf       5.04587004       6.33417999       5.43233000      -4.83866110       0.65702646      -3.26543395
Hf       7.17894999       3.76652002      10.10510005      -1.10683174       2.90727000       0.35840334
Hf       7.30306000       0.31495300       0.67956802      -2.90887253       1.08687012       1.37670602
Hf       4.26648003       9.52452003       6.66155999      -0.00831654      -0.46631890       1.77428497
Hf       4.60338001       2.59420996      11.36665764       0.86937400      -1.06486246      -0.65115799
Hf       1.47871006       7.56865006       5.81459003       3.21643509      -2.55401949       1.64669151
Hf      10.28980002       6.28849003      10.19550001      -5.95770994       5.86725266       2.22195289
O        8.87687995       9.88891002       2.75480996       0.20311478       2.63235476       0.05015320
O        0.93736798       8.62401995       7.39093997      -0.96124926       0.36714452      -0.50329368
O        6.78159998       1.26163995       2.68433996      -0.97236033      -0.49578708       0.18080799
O        5.74433003      10.36180003       1.71758005       0.88021671      -2.11305613       0.12149721
O        9.68750998       2.66995998       2.85716002      -0.85382234       0.19306096      -0.01269410
O        7.70366001       0.26331307       9.54869997      -0.24296412      -0.10052185      -2.28892695
O       10.55449999       8.37794996       9.93769004       1.20270813      -1.37976814      -2.14336259
O        3.56397004       7.74017002       5.76829996      -1.17214544       2.65608328       0.66945969
O       11.07137691      10.94916596       4.03350004      -1.05507265      -1.03883856      -0.81885696
O        3.19672002      10.63780006       2.04925998       1.15077213       0.98951802       1.35119309
O        5.07518995       7.55891995      10.48849999      -0.82287449      -1.11964953      -0.09318960
O        4.89162000       0.04464208       7.78190999       0.29336345       0.97280525       0.12355913
O        5.14307000       4.44865000       4.77428997      -0.57906077      -0.45949705      -3.39422933
O        8.84737006       6.81940997       3.15966998       1.80611922       1.96201291       5.31338831
O        1.93059004       8.31720995      11.09310593      -0.05328218      -0.26951251       0.67427704
O        6.55528997       2.30719999       0.23241310      -0.14630561       0.20315275      -2.69811150
O        8.00500002      10.00199995       0.19853399      -0.54564872      -2.42010802       0.38698220
O        2.58245997       5.27572004       9.64917997       0.89067688      -0.79625069      -3.53449771
O       10.45890000       2.02664998       9.75422998      -1.76077087      -1.19756843      -4.00723048
O        0.26743201       0.12860596       1.36430001      -0.73711555      -0.06083679       2.76822087
O        4.40966005       1.64724998       4.45867999      -1.49860009       0.67040176      -1.06384846
O        3.07635000       5.97740000       3.94903003       2.98372179      -1.23156795      -2.00545390
O        0.63374803       6.24885004      10.87480000       2.10468019      -1.71439055       0.43913026
O       10.65919995       4.65083001       9.39709004      -0.65472800      -0.04914698      -0.76534098
O       10.41160005       5.65468000       6.62216003       0.93555950       0.90549804       0.59237749
O        2.84884001       5.59171000       0.60916900       1.91540355       2.09359843       2.26528165
O        7.56703996       5.32562996       8.60283997      -2.31177156      -1.92510457       0.18445979
O        5.14452004       3.18517003       8.03624004       1.51585111      -2.93704270      -2.57970661
O        3.34257998       8.99675999       8.41848004      -1.78181672       1.47485100      -0.57856074
O        7.05470005       7.08600001       1.29405002      -3.04311158       3.27555783      -1.14436402
O        2.43219997      10.79210004       4.71483004      -0.21716322       0.55101520      -1.31649990
O        6.60628997       2.43302999       5.38472995       0.90007829       0.27912968       1.97649466
O        0.36341004       7.10739001       4.36781997      -0.79696490       1.27909611      -0.08533681
O        0.63270299       8.89627999       2.21813004       0.06622065      -0.60378225       1.27664079
O        1.24154003       5.15159001       2.45297997      -2.24794124      -0.49453879      -0.49242523
O       10.75840000       2.14063000       6.27870998      -1.49233153      -0.25496474       4.13265513
O        0.61314505       2.75469995       0.21981296       0.25260264       1.89609070       1.18125158
O        8.16147995       7.37864995       9.90060006      -0.94516692       2.48396804      -1.28553635
O        7.63334996       2.75317995       7.99601996       4.52651138      -3.92829779       4.08769064
O        4.83403000       5.47453003       7.30142999       0.79763328       1.75131864       0.86669605
O        1.15429998       3.50198000       8.28656003       0.69090573       0.23573574       1.24677882
O        5.45951001       7.70204001       3.54556999      -0.62073458      -0.59202821      -3.12216737
O        5.19016995       4.21471997      10.11199995       2.72568243      -1.08040696       2.93072144
O        5.19761000      10.53519995       5.06261005      -0.50953594      -0.94423194      -0.48560344
O        0.80595900       1.86244003       3.26826999      -0.00764908       1.68961060       0.05171865
O        2.18971001       3.27691001       5.65818996      -1.80437758       2.37735840       0.65441419
O        4.14552002       2.74291003       2.08503997      -0.62589813       0.85588862      -0.93567549
O        8.16067996       7.75274002       6.97989996      -0.57793116       0.32621446       2.23502840
O       10.32610002       6.72176997       1.22529000       0.36034367      -1.25959795      -1.08230671
O       10.38260005      10.57749997      10.35039998       1.94475679       1.68291829       0.25790132
O        3.18313002       2.94497002       9.38696995      -0.35570037      -3.50500830       3.38091904
O        4.61478996       0.53684396      10.53660004      -1.27263186       4.63863043      -0.25841245
O        5.94682005       4.27722002       1.77892005       0.58877546       2.22855970       3.10781494
O        6.74948000       5.93262004       5.86209998       5.41264662       0.59761501       1.54795307
O        5.71012999       8.49648997       7.44381002       0.96205758      -0.32396747      -0.32871395
O        9.09121006       0.80516299       0.92024800       1.73722697       0.66509014       1.34110340
O        7.59056997      11.18640095       6.56228998       0.84606703       0.63808110       1.01501017
O        1.56760002       0.18819001       9.65596997      -0.48621289      -0.38902790      -0.09005007
O        8.13699000       4.83073995       0.12521307       0.90186397      -2.25360427      -4.21441361
O       10.50200001      10.72040002       7.84032000      -2.20376991       0.30588594      -0.74863312
O        9.57080997       8.67861000       5.29260999       0.14472570       0.43653895      -0.08101658
O        8.63654001       4.40226005       5.19017996      -0.23372175       2.09559006       0.24840761
O        2.11388002       5.74857001       7.05663995      -2.52717684       0.23053006      -1.40224784
O        2.48400997       1.22688998       6.95641000       0.89842400      -1.64467182       2.92434066
96
Lattice="11.37078804 0.0 0.0 0.0 11.37078804 0.0 0.0 0.0 11.37078804" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.38633341 stress="0.02915768728835517 -0.012074010716958778 0.015486928299834045 -0.012074010716958778 0.017104100493188272 0.010138198535121205 0.015486928299834045 0.010138198535121205 0.012593851225918476" free_energy=-2692.38633341 pbc="T T T" config_type=wetmd 
Hf       9.63859005       9.72801004       6.66573004      -2.95741610      -3.61369510      -1.98883020
Hf       9.78641996       1.25921005       7.74831002      -0.22847269      -0.29201394       7.96074093
Hf       6.21508001       6.79117996       8.61968000       1.50735429       3.20457271       0.64161013
Hf       8.04045001       5.49072999       2.26292998       2.59701160       0.18734559      -3.64569862
Hf       0.14771597       0.76129700      10.80900004      -1.80700878       1.95783604      -0.35509225
Hf       5.81480996       2.88422995       3.89053002      -0.96705432      -0.77633415      -3.07596142
Hf       7.29698002       3.60820996       6.66072996       1.36568009       3.98491731       2.92971309
Hf       8.88607005       6.54712999       5.67295995      -3.87893846       0.95786419      -0.16157242
Hf       4.67553000      11.15590004       3.42485998       1.62055256      -0.90581222       3.59137514
Hf       0.13220895       3.88787006       6.15576998      -0.66368336       0.52141062       2.23753324
Hf       3.01867997       4.80562000       7.36642005       0.64692322      -0.63019658       3.88441167
Hf       5.79551999       8.20635003       1.93645999      -2.57719796       0.33586250      -1.41931801
Hf       1.03867998       7.38156003       1.24403005      -0.87369665      -2.89645697       2.64413415
Hf       8.84390000       9.40824995      10.06960000      -1.46416422       0.50111611      -3.70672678
Hf      10.32750004       8.55722003       3.16871001       1.20087358       3.53034932       1.26049603
Hf       4.02885998       5.48678001       2.61895003      -4.56841026      -3.31311305      -2.87223366
Hf       0.85885199       4.02971995      10.31540005       1.11520891       1.99554174      -1.76513610
Hf       3.43220005       7.06758995      10.89979999       0.02094922      -2.93782861      -4.16511222
Hf       1.75227005      10.91250003       2.80074995      -4.68062260      -3.83570220       0.30620310
Hf       9.87363004       0.60704305       2.65225996       3.31588957       7.49315479      -0.09830988
Hf       3.54084998       0.63489000       9.05397997       0.15037072       0.14871298      -0.00815459
Hf       0.67792195       9.38819995       8.54207005      -2.04255734       2.92545655       4.38426418
Hf       6.57012002       0.28845802       7.89095996       1.10428763      -3.03620653      -1.34393362
Hf       2.35593995       1.70717998       5.32343000       2.89822817      -1.15705779      -0.00098028
Hf       0.12291697       3.54252001       2.36327002       5.01876425       2.14568573      -2.08089379
Hf       4.83062004       6.65788999       5.16571000      -0.13595160      -0.62188723       6.53230991
Hf       7.23780996       3.75655997      10.41220002       3.18688620      -2.20298145      -0.97585018
Hf       6.76447999       0.15792296       0.69382604       2.34461639       3.39948534      -0.24606438
Hf       3.91633000       9.57744000       6.75885997       3.10019674      -1.07731027      -2.58628295
Hf       4.34358998       2.65494995       0.18713599      -4.04892844       3.93638246       0.80914776
Hf       1.22249002       7.45257003       5.64853004       4.60274871       1.47159265      -1.12980820
Hf       9.98243006       6.90059002      10.70220003      -6.43934138      -2.26209513      -3.98821214
O        9.01296997      10.67139998       3.08937000      -7.86828850     -10.32093188       1.30737159
O        0.33822398       8.89693006       6.78881995      -2.35743979      -1.18323696      -2.42929758
O        5.62922995       1.18578000       2.60035004       2.87454921       1.94528903      -2.68045932
O        5.64012998      10.09139996       1.58770996       1.25757064       0.80411213       1.17752615
O        9.81523001       4.08107998       2.49762998      -5.43293456       0.81485566       1.55456642
O        7.74729995      10.00309999       8.31617001       2.68810514       1.31825566       1.36322653
O       10.66260001       8.24216995       9.45196005       0.41148699       0.56610715      -1.26473308
O        3.42625995       8.27365998       5.32403003      -0.84507760       1.57703836       0.27399157
O       11.06675500      10.39200004       3.79206002       2.52465849      -0.43081779       0.49451851
O        3.49044998      10.77810504       2.00128996      -1.40706562       1.18499386       0.71373324
O        5.03933996       7.89322002       9.86985005       0.02642882      -2.75582127      -0.76122585
O        5.01261997      10.44150004       8.28752996      -0.62662067       0.94072960      -0.47204466
O        4.53637998       4.29977003       3.95286002       0.55503287       0.48052911       5.16272652
O        9.28334002       6.90141998       3.39077002      -1.83346516      -3.33704143      -0.89979728
O        2.29158004       8.35410001       0.15831196       0.52737171       1.68434569      -3.30407051
O        6.73472002       1.61680996      10.60810005       0.99186690      -0.38189605       1.77678842
O        7.76646996      10.05500002       0.01724425      -2.11116388       1.35406348       1.88855088
O        2.87158995       5.38956000       9.26634001       2.16547721       0.85428256      -1.47260487
O       10.76380002       2.09830996       9.55937000       0.00630994      -1.65626493      -0.14074768
O        0.41549098       0.85924895       2.15460003       2.01380043       0.73580360      -2.28349906
O        4.42366000       1.61532005       4.52716998      -3.06625776      -0.01264642       1.78118913
O        2.34645001       5.87523001       3.36025003       2.79528313       0.94319803       0.08951173
O        1.64730005       5.93511006      11.30550005       1.21134623       0.92654424      -2.33041987
O       10.32240002       5.46887000       9.78396000       2.90247439      -4.96320220      -0.50616169
O        0.60502303       5.74314000       5.77211004      -3.70829422      -1.92385703       0.15817765
O        4.13424001       6.94667003       1.30382004       1.75220855       1.95715668       0.08474443
O        7.16992999       5.09616001       9.03286999      -1.39358354       0.36771862      -2.19801050
O        5.41728005       1.50654004       8.49913998      -2.76759577       2.61559545      -0.19064207
O        2.43505005       9.70780995       8.14950997       4.21360433      -0.18315948      -0.98881594
O        6.71200005       6.94158001       1.07675996       4.00256653      -2.51207020       1.02898825
O        2.47730003      11.08729997       4.70053004       0.51764280       0.79249840      -1.36778136
O        7.35794995       2.67659004       5.02425001      -0.02657518      -0.23310109       1.24840468
O        0.73692201       7.77817005       3.90506996      -3.06936595       0.47784617      -1.47356270
O        1.32385002       9.16498001       1.96875996      -1.21746012       2.39714385       2.10305063
O        0.56810401       5.37300004       1.71034004      -1.97279705      -1.30680275       2.01735153
O       10.67229997       2.03221999       6.52447995       4.17301707       4.46967755      -5.48059940
O        0.14785299       2.86515000       0.43198704       0.34479369      -0.82419265       0.34341430
O        7.96432997       7.67626004      10.04769997       1.32033245      -1.60296994      -0.19226599
O        8.06388998       2.28926995       8.11331004      -1.85543527       0.22526089      -1.93799503
O        5.21985997       4.63188005       6.88409999      -0.21371174      -0.37672977      -0.05944513
O        0.69814296       4.40118995       8.34507001       0.72106518      -1.60601663      -3.00276279
O        5.36308005       7.59862997       3.66780994       0.25219919      -0.37082660      -0.91032623
O        5.60783001       4.01980997      11.15168398      -1.89429549       1.64044594       0.53160744
O        5.62183996      10.20570003       5.28641001      -2.85640204       1.47466833       0.36166817
O        1.07677997       3.01279001       4.26633002      -2.57197168      -1.21720863      -1.15835120
O        1.99475995       3.44178995       6.21641005       2.64244313       0.67035104       2.71109460
O        3.52488005       3.66231001       1.73530006       0.82856730       0.16058287      -0.61073978
O        8.28301996       7.71026996       7.14226998       1.68126344      -0.48356186      -0.69681536
O       10.40460001       7.99318005       0.74652100       2.80786779       1.74102086       6.58601071
O       10.34739995      10.40579997      10.78289999       2.75992366       3.42722006       0.35798941
O        2.58736994       2.81147999      10.35339997       1.09517048       0.75006669       0.25173831
O        4.32432002       0.94616202      10.94869995      -0.13748605      -4.95631372      -1.45252996
O        6.61851000       4.49482999       2.83703004       0.18294088      -1.23249977      -0.32895006
O        7.00609001       6.01440004       5.22465003       1.15700688      -0.10324864       0.45416646
O        5.31305995       7.59445996       6.93242004      -0.16909349       0.07386027       0.52419756
O        8.65424003       1.13955002       1.31158003      -2.15933318      -0.32335201      -1.31478794
O        8.99302004       0.09335542       6.44865999      -1.62770566      -1.36595831      -1.42405125
O        1.74487005       0.43461699       9.83464995      -0.27619692      -1.57184454       0.65076014
O        8.26907005       4.88899005       0.13749500       0.63995733       0.90828755       3.52325970
O       11.15669998      11.12930002       8.18669006      -1.70144392      -2.53621518      -1.06595998
O        9.15914998       8.59586002       4.87635995       2.13378309       1.48946281       3.23558379
O        9.15312005       4.64865003       6.56290002      -0.73908075      -0.40927892      -1.31686625
O        2.85342000       6.41397999       6.44987996       0.58873370      -0.75425086      -0.13652963
O        2.78692000       1.00813998       7.11512996       0.67619426       0.02770993       0.52917391
96
Lattice="11.36905272 0.0 0.0 0.0 11.36905272 0.0 0.0 0.0 11.36905272" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.3265121 stress="0.05035945742967616 0.010371158912369519 0.004393622381335899 0.010371158912369519 0.05980956555972734 0.014301860932509748 0.004393622381335899 0.014301860932509748 0.03208459581337064" free_energy=-2698.3265121 pbc="T T T" config_type=wetmd 
Hf       9.45154999       9.69340999       6.67673997       3.60712626      -4.42423506      -0.26629876
Hf       9.71389998       1.12377004       7.76490998       1.84869624       1.40027475      -1.35247885
Hf       6.31119002       6.82048004       8.48395004       0.93922923      -3.59859944       5.56640322
Hf       8.28675996       5.16647001       2.40138996       2.64376123       0.46445555      -1.62747325
Hf       0.18276105       0.88511702      10.79500003      -1.07150984      -2.36515704       3.75129751
Hf       5.76421000       2.87887994       4.09272005       2.60031358       2.08454433      -2.49781655
Hf       7.40956001       3.98154004       6.85390995      -1.85819583      -4.47057358       0.64826587
Hf       8.62984000       6.60916005       5.57287999       3.73170670      -0.52206604       5.63938832
Hf       4.60927000      11.05959995       3.71053001       0.75980479      -0.16940817      -0.74066504
Hf      11.31378935       3.93887005       5.96809998       0.38696767      -0.02611593      -0.54693915
Hf       3.05599000       4.96284004       7.39488995       3.78971847      -0.65827071       1.74804394
Hf       6.08018997       8.16523002       1.93830002      -3.81622365       2.91700758      -1.21061170
Hf       1.17643001       7.31814998       1.35977997      -2.85176506       1.53577722      -0.08034474
Hf       8.87418004       9.52571999      10.14679997      -0.40016469       2.30309648       1.40649500
Hf      10.06410000       8.61151002       3.06800004       4.07270103      -4.49804992       0.20309764
Hf       3.84338001       5.64447000       2.60844997       0.30669861       3.14014608      -0.65379852
Hf       0.89884004       4.17849000      10.00240004       3.79834470      -1.64454152       1.67286916
Hf       3.47193998       7.06217996      10.46789999       0.96461197      -1.06051766      -0.13055847
Hf       1.49736996      10.97490005       2.92718000      -0.94099554      -1.86024234      -4.24838839
Hf       9.68750002       0.51048002       2.68607002      -2.40223063       3.24892661      -2.48225860
Hf       3.59789999       0.27475101       9.12354998       4.22397780       2.49229552       0.15870450
Hf       0.74018297       9.46281002       8.63115005       0.58183497      -4.02024500       0.73148801
Hf       6.67194996       0.15494097       7.66312001      -1.24942072       2.27035147      -1.47153874
Hf       2.46825000       1.74737997       5.51983995       0.28466184      -0.17098992       1.40170971
Hf       0.26890402       3.73285997       2.24518998      -1.35831615      -3.63733607       0.76053920
Hf       4.93687005       6.69334004       5.48551996       1.13543484       0.82665564      -0.73024101
Hf       7.58160004       3.82597001      10.61820000      -6.01580499      -4.17917280      -3.59734796
Hf       6.71431003       0.47969603       0.64575105      -1.83413343      -0.12089416      -1.02280607
Hf       3.86077000       9.74588999       6.75706006       2.05334091       1.26761888      -0.64561863
Hf       4.03963999       2.59174997       0.19913498       3.64004286      -0.54810784      -2.44649285
Hf       1.30421998       7.22132999       5.35658001      -3.81072419       1.41057017       1.30551971
Hf       9.64696002       6.56007996      10.73589994       1.01349125       4.44804101       3.75725405
O        8.82270995       9.65031003       2.44880005      -2.27531101       5.49540704      -1.06186476
O        0.31437398       8.23396003       6.82947001       1.80078180       0.50670453      -0.47625241
O        5.61693996       1.79166005       2.19724998      -0.35425665      -1.32311247       1.58044089
O        6.18102995      10.15860002       2.69101999      -2.08058095      -0.80398321       0.60335029
O        9.85194995       3.27934005       2.85034999      -0.56942476       1.55485622      -1.27050628
O        8.61927997      11.00440002       8.65379004      -1.55317291      -3.84978262       0.39267011
O       10.57220002       8.30701995       9.99185001      -0.12860850       2.06054733      -1.73737642
O        3.40735001       8.79638002       5.15607994       1.26999660      -1.75819629      -0.08679944
O       11.03909996      11.08319995       3.55747005       1.24689076      -5.25963147       5.72156489
O        3.26818996      10.36509999       2.36171003       1.83939076       0.92535619       0.40988015
O        5.55614997       7.32780003      10.13050004      -0.20496470       1.34376127       0.10850123
O        5.42794003      10.22940000       8.24510000      -3.20619158      -1.42223408       1.32050593
O        4.30896000       5.16562006       4.62444996      -0.80158220      -2.85504021      -3.31945188
O        8.78221998       6.38023997       3.79612000       0.68684458       0.20780306      -3.14363060
O        1.92316997       8.14260003      10.15489996       0.47722767      -0.62874179       1.60039147
O        7.67963003       1.87207995      10.80880001      -0.96455855       2.41798464      -0.83350490
O        7.05349003      10.08320001      11.21869995       1.81224372      -0.69447447      -0.55287287
O        4.03361996       6.14087002       8.79814996      -1.11873954      -0.98043786      -1.11595330
O       10.88979997       1.68558997       9.30897002      -1.36471625       2.59541532      -2.80089399
O        0.02645363       1.12152999       1.81255000       0.93913070      -0.52120080      -1.03317323
O        4.29182002       1.97042999       4.70335005      -3.60523050      -1.91815072       0.27155810
O        2.35605996       7.14775005       2.87826999       3.40637710      -4.09085236      -0.30986804
O        1.91318999       5.42541996      11.26499997       1.09567111       1.46586928      -1.98312081
O       10.85420005       5.24723996      10.34890000      -0.20081689      -1.85978634      -2.16966583
O       11.12279995       5.72516004       5.15883000       2.53693631       1.01321712       1.00560763
O        4.20971999       7.34311005       1.02516999       0.43589024      -1.41269794       0.67853409
O        7.34245997       4.77182995       8.66937997       1.44363007       0.30377153       2.43367656
O        5.24315995       1.30808000       8.54149996      -1.19456041      -1.33866239       0.28498767
O        2.60324999       9.04463000       8.02290005      -0.33302970       1.88934576       0.38361705
O        7.55874005       7.22431005       1.83585997       2.98701081      -2.95219389      -1.20828445
O        2.68161005      11.27380496       4.51958000      -1.54105763       1.52561095       0.77390714
O        7.03055001       2.51550001       5.43183995      -0.53976046       0.59052327      -1.27165514
O        0.42561595       7.69149000       3.80628995      -0.83400458       2.35498609      -1.70111536
O        0.77533097       9.50730997       1.58701005       0.45001200      -0.96620821       2.24471517
O        0.20778103       5.53723005       1.82975001       0.62388367       0.04705498       0.69920778
O       10.95179996       2.01034002       6.31806000      -1.02179935      -0.29668103       1.53115099
O        0.54050500       2.81858997       0.17019995       0.10173978       2.27490543      -0.14056253
O        8.25769998       7.35870998       9.83054999      -3.47909552       1.49945561      -1.60571089
O        7.85474005       1.82179997       7.69519995       1.18337762       2.56473835       0.76512114
O        5.24919999       4.14120997       7.20509998      -1.48945226       1.53462454      -0.59580879
O        1.10145998       4.52399995       7.66998999      -1.42825231       0.98941914       2.87422593
O        5.52727997       6.76658005       3.28413995      -1.31110393       1.26910029       1.53398498
O        5.51239003       3.70112997      10.76319999       1.58434266      -0.40064895       1.24906073
O        5.10174997      11.03560000       5.83099000       1.36313808      -0.13168487      -1.85400775
O        0.84762700       3.07181004       4.26313999       1.56140691       0.21436437      -0.81426454
O        2.62706998       3.42093000       6.40662003       0.05234203      -2.80042427      -2.20145620
O        3.64572005       4.02879005       1.37637004      -0.76725621       2.19731279       3.89566962
O        9.20717005       7.70610003       7.24721005      -3.05940007       0.54779133       0.58903979
O       10.38079997       7.55840001       1.06260999      -0.31170255      -0.48853270       0.85986194
O        9.98576996      11.01739996      10.83670001       0.57426573      -0.91406453       0.20201519
O        2.83802002       2.68486001      10.07350005      -0.95970918      -0.83264460      -0.65257166
O        4.56195996       0.48919601      11.22050002      -0.96044296       1.81697346      -1.21361383
O        6.83580996       4.18721996       2.79864001      -2.09598342      -0.57101221       0.85163582
O        6.75451998       5.55465005       5.97206005       1.06919250       4.45910830      -2.19083750
O        6.01877003       7.98889999       7.12047001      -2.36489587       0.67764727      -4.15064355
O        8.39576996       0.80178698       1.32113998       1.51086115      -0.24499759       2.37991549
O        8.45422997      11.19152076       6.19056995      -0.98053193       0.16299683      -0.46714385
O        1.28355002      10.88940000       9.88214002       2.12066564       1.66443248      -0.27988922
O        8.63089004       4.97503005       0.33219497       0.04973959       0.71842851       1.95488846
O       11.04009998      10.85770001       7.54213999      -1.62391556      -1.72554603      -0.26830978
O        9.64631005       8.36486001       5.10350001      -1.65551038       2.33611418      -2.30254433
O        9.32968000       4.41535000       5.99247000      -2.63909414       0.66983671       1.73288961
O        3.02417996       6.48299005       6.18305000       0.39897734      -0.20361818       0.40875033
O        2.92002000       0.51123003       7.20444001      -0.37623379      -0.48546019       0.47262944
96
Lattice="11.363793 0.0 0.0 0.0 11.363793 0.0 0.0 0.0 11.363793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.18880894 stress="0.06087129470239241 -0.006142602589648273 -0.00723951687312001 -0.006142602589648273 0.09158951423016545 -0.002899219343046352 -0.00723951687312001 -0.002899219343046352 0.08505441093127204" free_energy=-2696.18880894 pbc="T T T" config_type=wetmd 
Hf       9.14152998       9.65575002       6.46553003      -1.99649014      -2.74487612       0.08437714
Hf      10.17730005       1.25044996       7.94073002      -1.96085974      -2.62058421      -0.53118261
Hf       6.59460999       7.23606997       8.76774006       2.48523132      -1.83642920      -3.30100829
Hf       8.66286998       4.41273003       2.79791004       3.19088714      -0.05067054      -0.32344913
Hf       0.45070405       1.24119995      10.75430005       1.01825285      -3.28364676       1.40248322
Hf       5.43101997       3.00482005       3.82528000       0.50854163       0.38595225       3.52900317
Hf       6.97937995       3.76066002       6.95016000       4.93869379       1.24764288      -0.78545661
Hf       9.19773996       6.37201999       5.68289004      -1.37606737       4.19604531       0.75808836
Hf       4.49570004      11.06740005       3.47566995      -3.63454744       1.95403177       1.80414977
Hf      11.05850004       3.90347005       5.82270003       3.20110906      -1.47473686      -2.53288037
Hf       3.51470004       4.53475001       7.49001006       0.27646039       5.25255440      -1.83793998
Hf       6.25985003       8.39000996       1.55309004      -3.19032192      -1.32733196      -0.33877673
Hf       1.17618996       7.37902001       1.49458003       0.58282874       1.85491846       1.09749233
Hf       8.67211999      10.37699997      10.42240002       2.53962755      -0.03974650       0.08542708
Hf       9.39123002       8.35643996       2.56958996       1.97656081       2.11331760       3.15467679
Hf       3.98819997       5.78669999       2.46807004       2.12058452      -1.32232879       1.68852658
Hf       0.91436101       4.03171000       9.48387004      -1.82413452       3.86914629      -1.10457546
Hf       3.69269999       7.21999997      10.01459997      -4.17437268      -1.44436040      -0.37455791
Hf       0.81636603      10.43970004       3.10944002       2.16308769       1.34728829       0.57625062
Hf       9.33340001       0.64198703       2.82091002       3.18779880      -1.18290670       2.14072208
Hf       3.86947004       0.18742395       9.29583995      -4.02308558      -2.59821355       0.13833194
Hf       1.00748002       8.96340003       9.18412000       0.51530443      -0.65832339      -0.28882069
Hf       6.66068999       0.36456696       7.26764995      -0.69816999      -0.78709762       1.17096615
Hf       2.27649002       1.39963997       5.86626995      -1.55744780      -0.65432029      -3.89664821
Hf       1.09955004       3.41555003       2.35941002      -1.86359533       1.24751787       2.21404435
Hf       5.19323999       6.79311000       5.57355001       1.58266506       1.03986871      -0.01918679
Hf       7.34810003       3.31911995      10.55869997       5.33446057       5.93069308      -5.53947488
Hf       6.22648003       1.11552004       0.75910399      -3.04949586      -4.75173796      -4.38949035
Hf       4.03797998       9.62416004       6.81142002       2.15843378       0.48051387      -1.31394450
Hf       3.59959996       3.03376000      11.30915634       0.68320607      -2.11549669       1.31803029
Hf       1.53624004       7.49074996       5.07261003       0.62035286      -0.83203150       3.79612539
Hf       9.50584000       6.59659002      11.02199999       1.65492516      -2.38314178      -0.28059573
O        9.05860998      10.28090001       1.68412003      -1.31833191      -0.06494666      -1.12641231
O        1.35890998       8.07644996       7.34159006      -0.87315736       2.78690074       0.82017913
O        5.66201998       1.66421998       2.34786998      -1.57097729      -0.75956785       4.37204536
O        5.93840004       9.87555999       2.67398004      -1.25071507       1.52331651       0.36504259
O       10.65390003       3.20300995       3.04440003      -4.49201338       1.93341950       0.40624352
O        8.06716006      10.63259997       8.64788000      -1.11101064      -0.10680771      -0.07214077
O       10.61010000       9.34883000      10.21169996      -2.24863626      -1.09230126      -0.49416390
O        3.18847997       9.05610005       5.11923999       0.25781635      -0.41718347      -0.14660196
O       10.30269997      10.35969996       3.67810002      -3.31724251      -0.18611710       1.25074165
O        2.66071997      11.30169999       2.63988002       5.08942186      -0.89724007       1.73951971
O        5.43008996       7.92030997      10.12139997       2.29490395      -0.07825195       0.73829454
O        5.22217005      10.46729996       8.36328005       0.22584208      -0.58464324      -0.49350587
O        4.28474997       4.62917006       4.09079002       2.38958822      -0.16581093      -0.10930751
O        9.07574998       6.34065001       3.56004998      -0.76963178      -2.70703132      -1.77325061
O        1.44165999       7.20623001      10.17869996       2.40293846       2.47029887       1.79851203
O        7.88056999       1.79702000       0.11830697       2.20845701      -1.78499553       0.65358264
O        6.76713998      10.30580001      11.31167774       0.45894727       1.42959276       0.96704502
O        4.80314996       6.74529002       7.56103002       0.20800132       0.83304878       2.83427267
O        0.05320698       2.31927004       9.15641996      -0.54553074       0.69952649      -1.94830428
O        0.00480166       0.81587500       2.52975998      -1.05667674       0.78965380      -1.89739632
O        3.95931003       1.59660996       4.68386002       0.99486329      -0.61725185      -1.72867645
O        2.58708998       6.63058003       3.31144996      -1.62976566       2.00755669      -0.33347027
O        2.84829006       4.65240004       9.57892999       1.61451108      -0.16352300      -0.09257366
O       11.15099995       5.56749004      10.03929997      -2.44986122      -1.58852559       0.62128225
O       11.19319997       6.37153998       5.53311002      -0.86042684      -1.32909989      -0.55160521
O        4.01841005       6.67368006       0.69928998      -0.66901162       1.16401959      -1.58649734
O        6.49579999       4.71336997       8.80954995       1.91666025       0.54714976       2.01294252
O        5.15944998       1.38065005       9.18168997       2.80652063       4.08561017      -0.17420645
O        3.31158996       8.88713000       9.22734003      -1.44620518       1.79834839      -0.64155886
O        7.96488001       7.82470001       1.12270002       2.77036317      -0.36838378       1.95321493
O        1.30313001      11.20919996       5.03702000       1.01581226       0.91390418      -0.51270638
O        6.67408995       2.62992000       5.39662995      -2.87604524       1.09759554       0.82929616
O        0.51232899       8.34567004       3.53930004      -0.22657123      -1.08270695      -1.72505100
O        1.30964998       9.51614003       1.28319996      -0.27663418      -3.49483784       0.70969673
O        0.70405198       5.25801998       1.78219002       1.24244282       1.55490441       0.06992957
O       11.10610002       1.90064995       6.34286004      -0.52647474       0.67224438       1.61071165
O        0.45533003       2.89315999       0.54059802       0.93123828      -0.33608440      -1.40462314
O        7.97107999       7.27568006      10.16989995       0.36083839      -0.16661810      -1.12376446
O        7.88774997       2.13385998       7.93434005       0.64875644      -0.37418073       0.68277000
O        5.31770000       4.43418998       6.71518995      -5.86039044       0.18726627      -0.40252584
O        0.56846397       4.47148004       7.31943998       1.26337002      -0.64457557       4.31367481
O        5.90282000       6.95266004       3.10071001      -2.36581022       1.25983507      -1.93501757
O        5.80951996       3.24527996      11.35489004      -6.47753171      -0.93205473       2.50845500
O        5.59116002      11.00978403       5.85314000      -3.58982168       1.01509994      -0.98962385
O        1.38263997       3.29042001       4.58169997      -0.89627498      -0.19229887       0.06783310
O        2.84364999       2.97413997       6.99591995      -0.69301060      -1.97928411       0.67444881
O        3.22329000       3.84605995       1.94051004       0.59482270      -0.93361125      -3.47299138
O        8.61901005       7.55165000       7.54907996      -0.90789747       0.69698224      -1.38778556
O       10.62840002       7.52965004       1.20073996      -2.33309343      -0.46523367      -0.43346943
O       10.07259998       0.66907604      10.04759997      -2.63107475      -1.29749811       0.27019915
O        2.28165997       2.03380997      10.32129999       1.07881786       2.37762805      -0.94327267
O        4.06784005       1.06152997       0.35780698       2.15990864       1.64895661      -1.21659393
O        6.90460006       4.17077999       2.47500002      -2.01650920      -0.95241573       1.29539271
O        6.90967001       6.00604006       5.69236005       1.31200409      -0.49385369       0.29888767
O        5.89079995       8.74584998       6.00725996      -2.60810135      -3.76297458       1.05992841
O        8.06397002       1.74226004       4.02165998       3.44122829      -1.38483036      -4.96312340
O        8.01198998      11.13330005       6.07851004       1.69130681      -0.24233990      -0.25105764
O        1.46562997      11.09220005       9.86187003       0.55483016      -1.02889938      -0.58367720
O        8.50634998       4.72996997       0.20322405       0.54313572       0.66598471       0.35717411
O       10.35560001      10.57730000       7.53855005       2.44520573       2.70963441       0.46582838
O        9.21799001       8.29008995       4.95805005      -0.09164649       1.40291038      -0.75700126
O        9.12067004       4.45675995       6.29569996      -0.35575878      -0.97923196      -0.44581152
O        2.60694002       6.22916995       6.14127999       2.72706788      -2.15335078      -0.12025538
O        3.00219002       0.16789095       7.22987000       1.30179582      -1.27433630       1.99017150
96
Lattice="11.36083048 0.0 0.0 0.0 11.36083048 0.0 0.0 0.0 11.36083048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.91298276 stress="0.0886152303664922 -0.0048501606122050836 -0.010518637596637185 -0.0048501606122050836 0.1071269782692862 -0.0027085849298144997 -0.010518637596637185 -0.0027085849298144997 0.09629354430534955" free_energy=-2698.91298276 pbc="T T T" config_type=wetmd 
Hf       9.09710003       9.91569001       6.53209001       1.49563502      -2.89859617      -2.20144305
Hf      10.05399994       1.15957997       7.97537003      -1.20480023      -1.20249095      -0.27738244
Hf       6.73938995       7.44955001       8.76426996       4.03591658      -1.01039574       0.67757238
Hf       8.66015999       4.21957001       2.74497001      -1.94914417      -0.00823155       0.04214156
Hf       0.65864903       1.14975001      10.64730000       0.00223944      -1.42796878       2.23536246
Hf       5.42702998       2.97240997       4.12298001       0.83253044      -0.65814252      -1.70570856
Hf       7.08576997       3.65718005       6.82569999       3.77157924       1.68982049       1.48769556
Hf       9.10184999       6.30593995       5.63085998       1.00311124       2.71804152      -3.29366458
Hf       4.29975998      11.16250003       3.42237997      -0.48748986      -1.72757633       1.33283025
Hf      11.25479996       3.73788000       5.90174001      -4.28615627      -0.66266377      -8.20378159
Hf       3.36990998       4.42247002       7.41324000       1.92508940      -0.42450029      -1.92734978
Hf       5.95267004       8.40983000       1.22472002       2.03545166      -1.21440555       0.04561178
Hf       1.34954999       7.30926999       1.37464004      -2.09916529       4.67647011       3.99155767
Hf       8.64116002      10.57099998      10.55190004       0.75490969      -2.24456358       2.66090404
Hf       9.34479999       8.44175995       2.75609998      -0.01624255      -0.28270552      -0.26036076
Hf       4.05564005       5.69023997       2.41866003      -0.85429205       2.91454246       0.74480539
Hf       0.58324504       4.07240000       9.38221995       1.60775321       0.97064364      -0.40018237
Hf       3.67948000       7.33674003      10.02800000       1.80923747       0.49708649       0.70338286
Hf       0.89005904      10.37049996       3.38013995      -3.26179366      -0.40242522      -4.32417036
Hf       9.41331000       0.64223502       2.73403998      -0.87767571      -1.11194374      -2.13083400
Hf       3.81851997       0.22087295       9.22793999       0.46702711       0.61887124      -0.17464703
Hf       0.99750102       8.85594004       9.39287005      -0.88766334       4.21037900       0.64237268
Hf       6.73455000       0.54333104       7.37698997      -3.00275341      -0.24725625      -0.80468021
Hf       2.20339001       1.35669004       5.79285997      -0.97437913      -1.17223173       1.81969216
Hf       1.33096003       3.40997997       2.45404004      -1.52394700      -0.32480362       0.97452054
Hf       5.40614003       6.63828003       5.53176002      -1.47799176      -0.47582760      -0.12732861
Hf       7.41374998       3.45724000      10.37480003      -0.80055660      -1.22095532       0.28679389
Hf       5.95457003       0.92047505       0.72783001       2.05620069      -0.21870254      -0.19461848
Hf       4.19316994       9.43798004       6.90033997       2.97245680       3.80162621       1.19392151
Hf       3.52858999       3.20197997      11.11387045       1.05240733      -3.05377504       1.26583916
Hf       1.71342000       7.62932004       5.31647001      -2.24834127      -1.12433123      -1.93547288
Hf       9.65063002       6.57713002      11.05300003      -3.72123599       2.30638101       2.73439457
O        8.61960001      10.26009995       1.27982005       1.59936557       1.62018112       0.07223691
O        1.25644003       8.51192001       7.55174999      -0.12463588      -1.99383199       0.02759469
O        5.48578002       1.25573997       2.95889001      -0.02857097       0.62155699      -2.22196709
O        5.66042995      10.01159996       2.22101998      -1.67072211       2.69241925       0.78518742
O       10.24859995       3.81099002       3.57897005       2.68851627      -0.65651831      -1.22716159
O        7.88427003      10.40600005       8.05160995       0.93382535      -0.49952380       2.94470049
O       10.12090001       9.00388998      10.21719998       1.31931964       1.21983601      -0.26142885
O        2.94322002       9.05082998       5.58383000      -2.14659392      -1.39706691      -2.22578549
O        9.81775999      10.43660000       3.88383998       1.17115186       3.23239713      -1.81632217
O        2.52917001      10.66140652       2.46856997       5.52010256       2.54048088       2.40850595
O        5.81484999       7.98304995      10.41390003      -0.71099474      -1.06654364      -1.03517758
O        5.40298001      10.64109994       8.35317001      -1.27637450      -0.98294309      -0.03842505
O        4.74623005       4.92967997       4.06545001      -0.38872320       1.31480706       0.42612210
O        9.03773003       6.33043004       3.51220995      -1.07094028      -2.94480688       0.86886914
O        1.83044996       7.50909996      10.85330003      -0.86256861      -0.57258988      -4.03951224
O        7.90386996       1.98929005       0.50283501      -2.79501306      -1.23072445      -1.19383885
O        6.53749004      10.56250004      11.12216852       0.50205637       2.04907191      -0.16132510
O        4.84906000       7.27569999       7.92973005       0.38467021      -0.71338686      -0.17252275
O       11.21477951       2.36354001       9.21022004      -0.59423500      -0.22388930      -0.06948018
O       11.09938551       0.71627105       1.60934003      -0.89594123      -0.03454216       1.57234626
O        3.49851003       1.70602001       4.49024998       2.23455112       0.27731933      -1.49309246
O        2.46983000       7.09531000       3.19326997       0.35971928      -1.24493377       0.71709040
O        3.03748003       4.76460995       9.78373999      -0.57751386       0.20476864      -1.93879760
O       10.65770005       5.18951001      10.29959997       3.47113098      -1.01294174      -1.90492485
O       11.05489252       6.11836003       5.66684995       1.26681988      -0.02370708       0.06698209
O        3.99218004       7.02700005       0.62826495      -0.20872924      -1.16345118      -1.34061737
O        7.25918998       4.82549002       8.83241994      -1.55497636      -0.18915019      -1.35697601
O        5.48139996       1.75276994       9.10536003      -0.80494191      -1.13614921      -1.19786853
O        3.28864005       9.09764001       9.25969998       0.04249011      -0.67728570       0.39775073
O        8.01266002       7.56976997       1.49081998      -3.30727163       1.27476352      -1.27301739
O        1.38867998      11.13500001       5.02812998       0.45110558       1.45320499       1.17274168
O        6.26621999       2.15767006       5.76895996       1.48730399       0.27233666      -0.02632102
O        0.25014901       8.61274999       3.76187999       2.20745794      -2.20893353       2.52571887
O        1.13803995       9.36589001       1.31338005      -0.57132077      -4.11456045       0.24334290
O        1.27765002       5.14534001       1.93022998      -0.53423243       3.07548089      -1.04750600
O       11.18190001       1.84775001       6.59021997       0.73649385       1.25524018      -0.83351892
O        1.09221002       2.67210005       0.65067498       0.58936712      -0.38537504      -2.85106967
O        8.51241000       7.28131996       9.69436002      -2.60691492      -0.56089004      -0.55849444
O        8.14405995       2.26328999       8.17048002      -0.61339709      -0.83793316      -1.14793381
O        5.22710004       4.11419002       6.44058000      -4.46714152       1.52371943       2.23791542
O        0.43137301       4.44490005       7.44420996       2.59253875       2.35917201       7.34564256
O        4.96220001       7.56746997       2.64652000       1.63167635      -2.76186490       1.70852080
O        5.56280997       3.32171995      11.23198253      -1.73164212       0.36578390      -0.11209030
O        4.93126004      11.18450005       5.91938997      -0.00296137      -1.45401702      -1.00841114
O        1.29466002       3.21303997       4.48078005       0.30515197      -0.89623078       1.89193928
O        2.41582005       2.75916002       7.26489004       1.62517422       2.79879399      -0.61962680
O        3.23652996       3.65992005       1.93895998       2.74643483       0.29649031      -1.72069610
O        8.58930999       7.82696997       6.88022005      -1.13267713       0.34741536       2.02829690
O       10.52679999       7.44488002       1.49103004       2.53053237      -2.32879748      -2.78551929
O        9.63225002       0.85719602      10.08040001       1.09258524      -2.29483641      -0.37071509
O        2.27279003       2.05634997       9.73524003       1.02012458       0.94530759       1.85924575
O        4.03962003       1.04998999       0.16851304       0.67481703       1.00143864      -0.69566753
O        6.48604002       4.09723000       2.49345996       0.01535542      -0.76596447       2.36549410
O        7.06676000       5.68533005       6.01115003      -0.49616193       0.47552909      -0.19138479
O        5.54429000       8.62783002       5.57967001      -0.29886636      -3.20986750       1.20696526
O        8.23247005       2.18571995       3.37088996       1.22260624      -0.21934968      -1.01996576
O        8.19048996       0.17186948       5.99731004       0.26819584       0.62655951       0.39450445
O        1.52808998      10.86969996       9.83303997      -1.18311522       0.19402578       0.82026083
O        8.52810999       4.67516999      11.26938091       0.31937565       1.68098204       2.15482362
O       10.81700002      10.69920003       7.42613999      -3.47262639       0.75864050       0.31814424
O        9.04197001       8.43386997       4.61828995      -1.01260209      -0.68650734       3.13396070
O        9.13597997       3.95708996       5.71017005      -1.24987173       1.41503342       2.58705313
O        3.28580995       5.94398003       5.94256004      -0.98998655       0.71358268       1.67412399
O        2.91466003       0.01960107       7.56184000       0.22433094       0.59340602      -0.87669264
96
Lattice="11.35578725 0.0 0.0 0.0 11.35578725 0.0 0.0 0.0 11.35578725" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.4216842 stress="0.032510337545676914 0.004639525320428393 -0.013435026563583221 0.004639525320428393 0.03779217512846135 -0.01122684171425403 -0.013435026563583221 -0.01122684171425403 0.035026956323940386" free_energy=-2696.4216842 pbc="T T T" config_type=wetmd 
Hf       9.02406995       9.99630999       6.46452002       3.83192623      -3.66311469       2.19019490
Hf       9.78138002       1.02869999       7.95824994       5.47583030       0.84396144       3.79317202
Hf       7.06676000       7.63049001       8.67153999      -6.17298247       0.31297408       1.03019415
Hf       8.54170995       4.10462005       2.59154997       5.65221004      -1.30943911      -0.14052126
Hf       0.80854795       1.06080995      10.71240003      -4.32440953       9.31675379       3.92711253
Hf       5.36078997       2.78456997       4.41306004      -0.07409459       4.18453809      -4.33119471
Hf       7.40457003       3.67175004       6.85293996       1.51232215       1.88583316      -0.73987834
Hf       8.99254004       6.48497997       5.47425994       3.87331750       1.25783055      -3.10493671
Hf       4.27074999      11.25590004       3.62732995      -1.61894701      -0.03477237      -8.16546310
Hf      11.29495611       3.62823001       5.67759996       1.13112729       0.64005371       0.39076729
Hf       3.23807003       4.39716000       7.43435002      -1.72339935       0.84684620      -3.39015825
Hf       5.62573002       8.41889995       0.96179805       1.96177437       2.36306637       2.05315914
Hf       1.51979997       7.31367002       1.52440997      -0.78831117      -3.90762846      -1.76061017
Hf       8.60462998      10.60770001      10.79900006      -0.93702885       0.73822867      -2.38789247
Hf       9.28953998       8.49510001       2.97845005       1.50797186       0.28688027      -5.01246410
Hf       4.02413000       5.77837996       2.41890998      -0.10197442      -1.18496346      -4.27365765
Hf       0.44213406       4.09099004       9.36547999       6.39659527      -3.25529730      -3.39465498
Hf       3.81343995       7.40270996       9.97570003       0.45442051      -1.16521493      -2.27344024
Hf       0.83664296      10.18569999       3.40474005      -0.21638250       0.28074994       2.74635521
Hf       9.45522001       0.60461005       2.40275002       6.40787477      -1.26638674       0.92890309
Hf       3.79879995       0.31854800       9.12509002      -0.87369915      -1.04955014      -1.12479547
Hf       0.88856105       8.92958004       9.49192998       0.91026771      -1.55475308      -1.63500267
Hf       6.64402004       0.68757702       7.48308997      -0.90928053      -0.23720558       1.53778406
Hf       2.17307002       1.26096002       5.86922002       1.92922843      -0.16021600      -1.53523738
Hf       1.47816999       3.52566000       2.61750998       4.32316052      -0.96529099      -5.35985624
Hf       5.43774995       6.40456998       5.51522004      -2.06007784      -1.45762471       0.48081595
Hf       7.44627995       3.60345997      10.21399998      -3.37202144      -1.51487560       5.04714152
Hf       5.65452001       0.77407996       0.75039905       3.87294508      -0.48324679       0.76519762
Hf       4.39430005       9.41168999       6.94215000      -3.65107284      -4.10956292      -6.04780312
Hf       3.52441995       3.25160000      10.71900001      -0.37044935       0.54409728       1.91643680
Hf       1.78346999       7.67530994       5.62330999      -0.60978146       0.74227196       0.52697746
Hf       9.60099005       6.58950000      11.16800000       2.99202023      -1.97454000       0.94661778
O        8.99642997      10.41150005       1.42708996      -0.06425365       1.26368049      -1.68313467
O        1.03925996       7.86025995       7.43956005       0.72456657       1.94386482       1.15388852
O        5.58014006       1.33204997       2.70514997       0.80945100      -1.04230581      -0.23627882
O        4.86133996      10.44979995       1.25194000       0.50205570      -2.59421166       1.65418342
O       11.12039995       3.82522998       2.87429999      -6.75176850       0.48970841       1.49326772
O        8.28206998      10.62169999       8.65208003      -1.02058215       0.23414981      -2.64003930
O       10.69129995       8.29264994      10.42509997      -0.41975233       0.46463913      -0.27936188
O        3.00455995       9.20004003       5.48433003      -2.16595130      -1.99741062       0.27192127
O       10.20499995      10.50100001       3.98405997      -2.34459425       1.38405899      -2.65824174
O        2.45227999      10.98120003       2.77429003       1.83343863      -0.15417233       0.60759017
O        5.72430995       7.57945995      10.61349998       1.43246291       0.87935538      -2.03460481
O        5.28926997      10.24200005       8.20977995       4.83474235       5.40496400       2.89951413
O        4.86232996       5.25618000       3.95564995       2.06275343      -0.33879303       4.26803158
O        8.62987004       5.69564999       3.64203002       2.20453171       4.64193596       2.40911670
O        1.93690996       7.20492996      10.58869996      -2.25962324       3.03089529      -0.50049726
O        7.21538001       1.85413002      11.10123626       0.86574839      -1.06179375       0.63721512
O        6.60399998      10.57619996      10.55939999       1.81320725       0.59312982       2.59562407
O        5.05281999       7.21712005       8.18500003      -0.05375890       0.52049670       0.35793157
O       11.15960001       2.23144002       9.32946001      -0.83477672       2.32532682      -0.95879713
O        0.13001275       0.85753000       1.20560998      -2.49711628      -0.34278419       2.03590491
O        3.81468000       1.66037996       4.14038998      -2.60416284       1.17948260       3.41504597
O        2.71148003       7.00673002       3.07290998      -1.48892904       1.55200791       0.93804143
O        3.49783003       5.03284005       9.17831005      -0.06004962      -0.69212793       3.18072743
O       10.82839996       5.28889000      10.13589998      -5.06572078       4.12500254       3.15299046
O       10.72880006       5.69684995       5.62671003       1.15055001      -0.38846278      -0.00293552
O        3.90576000       6.82034998       0.50244396      -0.41870827       0.93650248       1.74313250
O        7.37460995       4.61297004       8.64937996      -0.22247068       1.18498800      -2.91666824
O        5.19015995       1.55764994       8.31329000       0.62363338      -0.49276534       0.00381000
O        3.22272995       9.59482999       9.38587999      -0.01375313      -2.55468171       0.02191206
O        7.73194001       8.61546999       1.75397004      -0.34222354      -1.99870133       0.42399763
O        1.14175003      11.33940005       5.19174999      -2.63409353      -3.47595625      -2.76191655
O        6.52207002       2.09617999       5.73619004       2.26259206      -2.32066558       3.12273196
O        0.34769002       8.36417005       4.27009999       1.13534467      -0.36459387       1.47315096
O        0.59126904       8.93338003       1.89930005      -0.29504713       0.73461253      -1.19237522
O        1.65794006       5.16741999       1.50595999       0.70177289       3.65682997       1.59997826
O       11.28653330       1.91487996       6.63554000      -1.80543831       0.35799894       0.24151658
O        1.60920999       3.08268005       0.42396605       1.49015568      -1.50572726      -2.57111191
O        8.30628995       7.08860002       9.85667003       0.50738377      -0.37873542       1.35626820
O        7.87845998       2.11737000       8.39963997      -0.31371946      -0.10272014      -1.44686203
O        4.97078999       3.86251001       6.37117000       0.77727230       1.67785280      -0.11415581
O        1.17782998       5.06922002       7.71992002      -0.43912198      -2.45274256       0.59879991
O        5.52299001       7.32477996       2.42475004      -0.93545616      -1.30192383       1.47865943
O        5.48860003       3.82215994      10.76620000       1.21443273      -0.45504181      -0.83435180
O        4.67454998      10.93689997       5.30069003       3.07288939      -1.66857125       6.91448722
O        1.43370005       2.78856005       4.43136000      -0.64820700       0.45828493       2.22261247
O        2.19200000       2.82571005       6.85520998       1.21722836       4.90481967       2.26787521
O        3.83968999       3.64978000       2.26767997      -0.55201569       1.42909214      -0.47821600
O        8.05368001       8.02248997       7.21968998       3.72024813       2.15916602      -3.06822025
O       10.46539996       6.78189997       1.47907005       0.41211495       2.00134580       1.64551377
O       10.16169999       0.36951402      10.05979997      -2.78628546      -1.42454735       0.96690795
O        2.47627999       2.24656002       9.37470998       1.18765829      -0.48321046       1.21687641
O        4.23490000       1.18638997      11.01160004      -2.92929681       2.05843880      -1.75186593
O        7.11412000       3.96290005       3.56179002      -7.47271848      -2.39588851       3.76689026
O        7.42357996       5.75946997       5.97952003      -5.80873075      -3.37672973       2.53897986
O        5.68965004       8.23289000       5.96304005      -0.12841921       1.06937047      -0.94110971
O        8.34701998       1.96377003       2.80194001       0.16587597       0.70824841      -0.58906013
O        8.74102003       0.45609804       6.44291995      -3.53776170       0.89640951      -2.53222185
O        1.17012996      10.86050005      10.16820004       2.81014833      -9.02340712      -3.13461890
O        8.41855996       4.91636000       0.91757600      -0.70584648       0.71733884      -5.87271780
O       10.67449997      10.62330002       7.65129995      -1.99583849      -1.43827204      -1.98461549
O        8.74251002       8.54774998       4.74211998      -0.55224013      -0.81620515       2.66997470
O        9.32616001       3.78447997       6.28124000      -2.55291294      -1.25990682       0.60351845
O        3.43540999       6.38247003       5.99872005      -0.17464992      -1.08807238       0.83340786
O        2.88327004       0.24136998       7.43499003       0.93465623      -0.94327257       0.79872005
96
Lattice="11.34189398 0.0 0.0 0.0 11.34189398 0.0 0.0 0.0 11.34189398" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.04699533 stress="0.044079364598852096 0.009559735238398506 -0.018885795627757548 0.009559735238398506 0.048697953232547886 0.009914878948906457 -0.018885795627757548 0.009914878948906457 0.048193492195289435" free_energy=-2695.04699533 pbc="T T T" config_type=wetmd 
Hf       9.32929996       9.74156998       6.54181005       0.06068879       2.41568569      -3.49502089
Hf       9.96021005       0.94131403       8.22088002      -2.69076541       1.27416026      -1.47478013
Hf       7.05021997       7.68697001       8.59835005      -1.35786554      -1.31495890       2.57050607
Hf       8.51616000       4.05440998       2.67038996      -2.54287816       1.15444626      -0.74722116
Hf       0.57414301       1.31246004      10.83990005      -0.02309222      -2.42175666       3.58047994
Hf       5.45236998       3.05911999       4.76466002      -4.69035480      -3.89431938      -0.21082443
Hf       7.67332004       3.92655995       6.85682004       1.92931100       0.18210572      -0.01663331
Hf       9.20751002       6.61656005       5.42610000      -3.16855617       0.67934353      -2.33042916
Hf       4.33799997      11.03250004       3.91551998       6.15793681       4.05701754       0.45934791
Hf      11.24909097       3.66788005       5.45756003       3.34344370       0.10907997      -0.87816217
Hf       3.00837001       4.49099997       7.36294003       0.03899626      -1.54626200      -0.39994195
Hf       5.69747001       8.54531002       1.24105998      -0.92137185      -3.07528814      -5.31602778
Hf       1.61102995       7.55358003       1.54157004       1.77383502      -2.34573038      -1.15164203
Hf       8.31510995      10.56350002      10.50190004      -0.47510537       0.32280051      -0.64760410
Hf       9.24551002       8.40613001       2.55467996      -3.38701333       1.99961759       3.04153485
Hf       3.99907004       5.85699001       2.46128003       2.41951519      -0.16238400      -2.94116373
Hf       0.68471003       4.06368005       9.42840997      -0.77634675       4.88214951       0.18897487
Hf       3.98259004       7.19595004       9.50404996       2.26964848      -3.37398111       6.86161727
Hf       0.75774105       9.89050005       3.84317004      -1.55153918       5.04951068       6.66327618
Hf      10.13909996       0.90064494       2.05950999      -0.18476939      -5.33404591       2.56765473
Hf       3.68166997       0.36325103       8.91659997       5.15839518       1.43245350       1.50984456
Hf       0.48164101       8.85987995       9.44629001       0.68252389      -0.22129130      -2.71183580
Hf       6.57419002       0.95149905       7.63445999       2.21689362      -0.46143533      -0.19889389
Hf       1.83311002       0.98595402       6.19653002      -0.49250648       2.14516357      -4.60158103
Hf       1.73460000       3.52432002       1.90854995       1.73617020       0.58475499       3.79678729
Hf       5.20955001       5.92854000       5.74436001       0.39387155       2.39266796       0.21904734
Hf       7.24013001       3.62243001      10.25309995      -1.53559421      -0.06027574      -1.12679582
Hf       5.68480996       0.34652503       0.72289297      -1.55911844       6.42122628       1.38477210
Hf       4.61878001       9.22769995       6.65653002      -1.26235027       1.41211232       1.20764322
Hf       3.56272005       3.31427994      10.20380002       8.34879882       0.74127854       9.02636380
Hf       1.55888004       7.48402995       6.04567999      -1.94547614       1.15143485       1.72349758
Hf       9.49395001       6.67207000      11.26577978      -4.13323813       1.70874614      -0.03158603
O        9.52406001      10.48609999       1.23395996      -0.58406267      -0.00556034      -1.43372889
O        0.54074101       7.78525999       7.75300002       1.54292548       0.37177843       1.48456974
O        5.34969000       1.41134003       2.45126003       0.63703871      -1.72484003       0.16419046
O        5.20474003      10.06040003       2.21707998      -2.29399037       2.15512788       1.31681262
O       10.11620000       4.02203999       3.41344995       1.73065813      -1.36865094       1.18695408
O        7.70450004      10.63120001       8.61185995       2.38275208      -1.15136771       2.56681332
O       10.13710004       8.43701002      10.06429994      -0.19983155      -0.94296374       1.76623570
O        2.99936001       8.84989001       5.75410995      -2.66123970      -0.11045774      -1.28702642
O       10.07290005      10.83470002       3.58359004       0.22879938      -1.06833770      -1.70334393
O        2.58150002      10.89909997       3.87881001      -5.02212268      -2.25321707      -0.78871804
O        5.31922000       8.41991994      10.24899996      -0.29269836       0.21365017      -0.39131970
O        5.49686003      10.89519995       8.40411002      -5.87532612      -2.79130150       0.36975332
O        4.49748005       4.70621002       4.28415002      -0.40493981       2.48629087      -1.45133715
O        8.45058003       6.38055996       3.58926995       1.75630701      -1.28911836       0.98269215
O        1.77507004       8.08187003      10.66399998      -1.77494978      -0.00491468       0.69848984
O        7.04832996       1.12734003      10.56559997       1.01179546       0.52018334       1.74024184
O        6.81303001      10.29140005       0.26267702      -0.17962257      -3.85680322       0.96985398
O        5.51776995       6.26415005       8.52020996      -0.13156273       3.06112770      -0.21734351
O       11.04590004       2.50030998       9.71375001      -2.32176139      -0.30221597      -1.96180791
O        0.70951498       1.57272997       1.66999998      -1.07666322      -0.49411755      -2.97050859
O        3.87171997       1.54722999       4.78530000       1.47411009      -1.53350560      -0.49115608
O        2.89894001       7.38976997       3.19140005      -2.01951771      -0.11917228      -1.42522621
O        3.10622004       5.09238995       9.44432003      -0.13430962       2.67164893      -1.27393982
O       10.70730004       5.56196999      10.73220003       4.18048867      -3.45093949      -3.45156914
O       11.03969999       6.32489995       5.28980003       2.56410340      -1.41258659       0.04339758
O        3.74277001       7.34523999       0.61917804      -2.87503383      -0.31566703       1.83850694
O        7.73949999       4.80047999       8.53010996       0.53066900      -0.08697634       4.70329400
O        5.23152005       1.94378003       8.68863005      -3.98404276       0.66088149      -0.38071693
O        3.50375002       8.22938996       8.18699997      -1.58683997       3.77023274      -3.82972403
O        7.35607002       8.21379996       1.99265996       6.13632343       1.24025675       0.76540633
O        0.29435198       0.26676203       4.88973004       4.06292038       1.27652705       3.14756965
O        6.47021003       2.57779995       6.32149001       0.22366223      -6.43264451      -0.59693432
O        0.07793798       8.74545997       5.49408002       0.88282325       1.94860456      -2.43085616
O        0.45302802       9.10640997       2.19796004       0.75391640      -2.67629444      -2.93127922
O        1.22050994       5.32995998       2.03282002       1.34832606       2.71901283      -0.30246592
O       11.25320003       2.17138995       7.13179995       0.38984402      -1.19939806      -1.48749899
O        1.43565002       3.67767003      11.33297505       0.40087211      -2.57122185      -3.49735672
O        7.64843002       7.96078000      10.34899997       2.20625112      -1.34964168      -0.45214850
O        8.00844998       2.29020003       8.28913997       1.82576380      -0.36506988       0.99420734
O        5.37875995       4.27619005       6.78697994      -5.70701493       0.43853593      -0.35555555
O        0.90067001       4.68488001       7.53439000       0.61134314       0.24210592      -0.92254493
O        5.67353997       6.67908995       1.83507002      -2.08498548      -3.00843370       2.72423315
O        5.41584001       4.14080005      10.73269999       1.19091857      -1.22284640      -1.99391719
O        5.45993003      10.67110000       5.67157000      -0.91395099       1.25726482      -1.10586805
O        1.39396005       3.04423001       4.05203000      -2.02798625       1.40362636       0.25089545
O        2.79650003       2.77276995       6.48012999      -1.45447006       0.64179101       0.94979170
O        3.74892003       4.04800997       1.39373004      -2.72134301       0.52666438       1.43989417
O        8.63688005       8.29309001       7.45466998      -1.11759796      -2.91735378       0.43892841
O       10.27839997       6.91246995       1.72192997      -0.47500107       1.61633235      -1.31313382
O       10.07700003       0.20526900      10.28129998       2.65396278       2.11555084      -0.96240280
O        2.34825000       3.10482998       8.89892998      -3.20539489      -4.49257743      -3.15287448
O        4.37195999       1.41593996      10.94690005      -2.63742736      -1.27907727      -0.61847764
O        7.05919005       3.85030001       4.30646996       4.30812592       0.73193932      -3.42500629
O        6.98525996       5.66137999       6.50237995       3.92510348       5.34499180      -2.97252552
O        5.42775002       8.03975996       5.50217995       1.33566209      -3.50214540       0.55528735
O        8.91285998       2.15967003       1.45775004      -1.34170964       2.58241120       1.56966446
O        8.41010002       0.24990105       6.71160002       2.93444444      -0.12794520      -1.19361079
O        1.87165999       0.15086500      10.08630004       0.11167857      -0.09887138      -0.88990446
O        8.14383000       4.75945999       0.21227296       1.04969932       0.55840848       1.10342068
O       10.67859994      10.52670000       7.81738001       0.95605385       0.01420186       0.49441445
O        8.64722000       8.65262997       4.75840996       2.50890960      -1.00779178       0.41779510
O        9.56066995       4.27985995       5.87110998      -3.66905189       0.78302895       1.74593627
O        3.17557005       6.17069001       6.22778998      -0.24932102      -1.29459962       0.60944693
O        2.84909999      11.08700000       7.29842995      -0.66456924       0.57242373       0.10192638
96
Lattice="11.30108351 0.0 0.0 0.0 11.30108351 0.0 0.0 0.0 11.30108351" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.99341692 stress="0.044506711428852735 -0.006183055233357204 0.015507302333243484 -0.006183055233357204 0.0596368270573631 0.016023578297616862 0.015507302333243484 0.016023578297616862 0.0614041082879344" free_energy=-2696.99341692 pbc="T T T" config_type=wetmd 
Hf       9.60022004       9.58257995       6.72741997      -2.72801866       0.78564894      -1.24102583
Hf       9.76196996       1.88936995       7.37846996       0.45835272      -1.54284014       1.10274803
Hf       6.66362004       7.63396995       8.55208003       2.21869580       2.83339806       2.78193793
Hf       8.37550003       4.15070998       2.89291001       7.88550992       2.60255793      -2.51707302
Hf       0.26762198       1.33835997      10.35439999      -0.16145862      -2.75461634       0.89345686
Hf       5.42660005       3.32915997       4.63092997      -4.96287231      -5.53178145       4.93312225
Hf       7.45456999       4.23814997       7.50829998       0.70207475      -2.96353123       2.33695904
Hf       9.32300005       6.54502003       5.16195998      -0.46977088      -0.47832766       1.73563621
Hf       5.12721999      11.04589996       3.76030004       0.58534808       5.42816645       0.31767012
Hf       0.16709703       4.11313998       5.29562004       3.37771176      -2.93119110      -1.66880560
Hf       3.27945001       3.56884002       7.41691998      -3.58397802       0.68057200      -0.48267055
Hf       6.37528001       8.07433000       1.09497001       0.31260363       3.53456198      -2.86825823
Hf       1.10205997       7.50414005       1.23668005      -2.13818951       0.04081425      -0.75692558
Hf       8.61421000       9.92803000      10.68380002      -3.40410964       4.31043484       0.05400886
Hf       9.76594003       9.01608003       2.42915999       2.33726701      -3.07060747       1.21113194
Hf       4.33284005       5.42570998       2.16085000       0.89206588       1.93236606      -0.51952937
Hf       0.68106895       4.71614003       9.33998999      -3.29985785       0.79817849      -0.60788711
Hf       3.77437000       6.76841002       9.59008003       2.25561121       1.78455302       1.69247344
Hf       1.37424001       9.63217996       4.46957005       0.01495884       0.88230122      -1.55289476
Hf       9.72371997       0.80665699       2.18753005      -0.85476543      -1.43060827      -1.43232173
Hf       3.19320997       0.39180495       8.98896003      -0.87742459       5.06406685       0.65143511
Hf       0.41375504       9.43832998       9.33066004       4.04358016      -0.02583509      -2.67152962
Hf       6.47532003       0.27424204       7.40646998       2.03273544       1.08938535       1.50616713
Hf       1.73659004       1.07973004       5.86689998      -1.03624595       4.06548609       0.64456222
Hf       1.30055999       3.87927005       1.38384005       1.14303885      -1.21646071       1.10184783
Hf       5.14910002       6.44908999       6.16162003      -2.51624832      -4.06657937      -0.75523465
Hf       8.15632004       3.39082004      10.81400003      -0.11320361      -3.58440060       0.28556254
Hf       5.72819003       0.62791803       0.78522200       3.67120359      -1.48911345       1.68711919
Hf       3.35960995       9.30266002       6.93712999       2.50242414      -0.24097723      -1.10789838
Hf       4.34295000       3.58056998      10.65249997       0.28768525      -2.05807004      -1.32780373
Hf       1.30316998       6.98578003       7.01857995       0.29954378      -1.64407200      -3.09474249
Hf       9.07336002       6.46483997      10.67419998       3.66734473       1.47912895       3.75095456
O        9.64381996      10.30660003       1.06306998      -1.35404684       0.63952597       0.78931516
O        0.01251346       6.74365996       8.29207996       2.92319122       1.86073890       0.58787512
O        6.29451999       1.29456002       2.92863002      -1.45528186      -2.00004100      -0.65308051
O        4.57007002      10.73079998       1.93064004       0.93415948      -0.89415040       0.38394358
O        9.61024998       4.28794006       4.58300999      -1.65442781       0.71556111      -0.66657023
O        7.09847003      10.24470004       8.77454999       1.30158879      -0.59277135      -0.58096235
O       10.08859998       8.77672003       9.86048998      -3.06216201      -0.96390156       1.00999605
O        2.39064002       8.15265001       5.45802994      -1.01954993       2.26267882       0.34637385
O       10.56659999      10.56630006       3.38095996      -1.28888175       1.48890104       0.22258507
O        3.38805003      10.30559999       4.21322000      -4.30372613      -0.94182877       2.14598534
O        4.95593998       8.24144003      10.02099995      -0.71118610      -1.63037775      -1.54062659
O        4.50706004      10.75800000       8.24386004       3.47357808      -3.18730357      -3.48796293
O        4.65913002       5.07581995       4.20541005      -0.38882990       0.90780400      -1.43937152
O        8.59456996       6.38751005       3.51591998      -0.40127804      -1.49053838      -0.71111642
O        1.64232996       8.39402997      10.98150006      -0.62336232      -1.31159471      -1.99966007
O        7.58485996       1.11030998       0.23392305      -0.15084906       1.40937500      -0.76015236
O        6.68142998      10.10980002       0.34778203      -0.53173035      -0.27679233       0.94633905
O        5.22717005       6.34083002       8.22364997       0.09639274      -1.20408631       0.87064043
O       11.24429997       2.86835004       9.29517000      -1.59404780       1.05671270      -0.37936634
O       11.10202555       1.33708001       1.19121003       3.09297900       1.07459176      -1.84737968
O        4.09919004       1.66693005       4.44808997       1.83768310      -0.38242512       0.72081382
O        2.61579004       6.33746998       2.07405000       0.31540250      -0.93475083      -0.15837478
O        2.92227000       4.75691005       9.44896001       0.42188235      -0.66759377      -0.93897819
O       10.17539999       5.60538997       9.48347996       0.80547120      -3.19632964       2.24120587
O        0.31811002       6.12196001       5.45485005      -2.76204415       0.95769096      -1.17566368
O        4.72322005       5.84983998      11.21259162      -1.91690321      -0.23767113      -0.25349422
O        7.68889005       5.79576000       9.71691005      -4.27219211      -1.64848389      -4.27066269
O        4.17532996       2.07425997       8.71837999      -0.49864039       5.53189712      -3.34837442
O        2.28084999       8.50381005       8.26700003      -0.02236136      -1.93245331       1.37561572
O        8.00001995       8.48909999       1.93803004      -1.85424457       0.00137294       0.55679024
O        0.40863396      11.07443553       5.49910000       1.08626427      -1.78744863      -2.61353432
O        6.96956998       2.53172998       6.51716998      -0.75005962       1.07789832      -0.21679720
O        0.02340884       8.88286003       6.78506996       1.10867056      -0.89584491       1.74348009
O        0.84911403       9.25287999       2.05528997       0.36445152      -2.27482067       3.11483149
O        0.55447297       5.20845004       0.29198802       0.98629320       1.24278241      -0.98504262
O       10.89268552       2.10878004       5.63342999       0.10664448       1.30207380       2.71064502
O        1.81703997       2.72152998      11.19500001      -0.85337635      -0.99283711      -0.97064764
O        7.37977004       8.04829999      10.65580000       2.61125511      -1.31812727      -1.44260987
O        8.27531005       2.65166002       8.90306004      -0.68295752      -1.02386509       2.05922998
O        4.83337001       4.25890000       6.56894001       1.92696869      -1.34981008      -0.35310864
O        1.09983004       4.54734999       7.28983997       0.91653655      -0.70234603       1.41511589
O        5.92649003       6.78196996       2.44498998      -2.62666600      -1.79513421      -0.45884363
O        6.28747003       3.71485002      10.76430001      -0.64943477      -0.21177529       0.08631157
O        6.29887000      11.13680000       5.65467999      -1.71236618      -1.88282472      -1.62056806
O        0.49497299       3.61125005       3.10704000      -0.06250320       1.05067001       0.27260191
O        2.17493997       3.17661998       5.09743994      -1.03887339      -0.48422649       3.47148252
O        3.91994005       3.59816995       1.16707001      -0.79276243       1.84950284       3.51709537
O        8.09980004       8.12497004       7.19936000       1.73622394       1.30400247       0.88134497
O       10.19290005       7.36815999       1.17789001       2.60378317       1.34157172       0.15838019
O        9.91624003       0.26429302      10.55009995       0.81724596       0.04750657      -2.19602693
O        1.66139003       1.62990996       7.80770003       2.97256141       1.37674136      -0.83870154
O        4.59347005       1.30526000      10.72110004      -1.62749345       0.58012534       0.75777798
O        6.81004004       3.68808001       3.56169005       0.40772702       0.85226692      -1.59196237
O        7.30053001       5.88288005       6.51187000      -1.65945383       1.35232701      -2.22874643
O        5.18174004       8.24932999       6.66627998       0.37364335       1.42697308       0.17447827
O        8.90249001       2.54636002       1.59588002      -0.95372246       2.78369396       2.73417789
O        8.64668999       0.37335299       6.74718003       0.42172476      -0.83957935       0.83086544
O        1.82038000      10.74485153       9.83759003      -3.20381986       0.95236854       2.48867159
O        9.09280998       4.88980005       0.67810795      -2.54737448      -0.39569161       0.01759915
O       10.93149999       0.18261647       8.20954001      -0.97401563      -0.51143440       0.32409234
O        9.54711998       8.51038999       4.93766997       0.22351026       0.28676584      -0.16908493
O        9.27985997       4.20835997       7.70329000       1.68168311      -0.12786851      -4.19751455
O        3.20921005       6.03590000       6.76734003       0.10311887       0.90736981       1.00052985
O        2.20139999      10.76329998       6.96385005       1.80837806       0.16262953       0.05660221
96
Lattice="11.22281277 0.0 0.0 0.0 11.22281277 0.0 0.0 0.0 11.22281277" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.44341672 stress="0.07080420812991058 -0.008186695498933597 -0.014505588340438729 -0.008186695498933597 0.03752980912926825 -0.009523666543318468 -0.014505588340438729 -0.009523666543318468 0.05241999616625538" free_energy=-2702.44341672 pbc="T T T" config_type=wetmd 
Hf       9.38451997       8.94354995       6.60221005       0.64778801       2.05845569       1.85838113
Hf       9.85479005       1.94463995       7.78471003      -3.32814324      -2.11355263      -1.19401497
Hf       6.79654001       8.00650995       8.78317001      -1.66204869       1.11144440       1.49911839
Hf       7.95286996       5.27919003       2.95027996      -0.21570710      -4.35956812       0.97992712
Hf       0.75905303       1.07292997      10.34830000      -0.60261056      -2.44659276      -6.18211653
Hf       5.63767001       2.83011999       3.99138999      -1.08532610      -2.75080946       0.81927609
Hf       6.16977005       3.44602998       7.28599000      -3.34537285      -1.81373858       2.83343978
Hf       8.46269002       5.41836997       6.38187998       6.07998589       3.62233115      -3.46137769
Hf       5.40472998      10.69029996       3.61714005       1.18449540       0.35977340       1.24303214
Hf      11.10017380       3.78620005       5.05555001       1.31286685       3.05155874       0.20814422
Hf       2.55003001       4.01044005       7.03371003       3.61849811       0.75626725       3.95453796
Hf       6.06720005       9.30306995       0.71773097      -1.37290326      -7.24882782      -1.27966253
Hf       1.09975002       7.05233003       1.20994996       1.59913735      -0.32684702       0.07059717
Hf       9.20442996      10.12839998      10.16709994       0.28236819      -0.19876896       0.08076537
Hf       8.80069005       8.84394996       3.04567005      -0.98935751       0.78216155      -1.01833793
Hf       3.84028997       6.05269995       2.50782000       1.87664119       3.31340428       1.06456231
Hf       0.34055300       4.52821001       9.81390995       0.46588941      -1.51528154      -1.61607260
Hf       3.60708003       6.86371001       9.65017000       3.60907826      -2.84892398       2.00857521
Hf       2.01119000       9.14023996       4.22023998       1.93094804      -0.20479646      -6.58115954
Hf       9.67013000       0.43472104       1.50784999       0.05594427      -1.37600418       1.61160885
Hf       3.55512997       1.47698995       8.52125997      -0.55685044      -2.40492128       0.84480313
Hf       1.39683998       9.41788000       8.90715998      -2.32102033       1.41804336       3.08427954
Hf       6.96690994       0.42307602       6.99203995      -0.63507613      -1.72377720       0.58820033
Hf       2.15466996       1.43873003       5.05079995       3.45887695      -2.61978238      -0.05437464
Hf       1.68137005       3.32358000       1.78621996       2.43722628       4.17435936       3.23000230
Hf       4.96732995       6.26730999       6.22969998      -2.82271883      -0.96052141      -0.45304378
Hf       8.09081999       3.64215997       0.31537799       1.86650489      -0.28019882       0.77972488
Hf       6.16553995       1.10243003       0.64445397       2.01702574      -2.03913055       0.81889119
Hf       3.80810003       9.61816995       6.86268997       1.68022337       1.95182900      -0.51170578
Hf       4.79660998       3.82452001      11.01009995      -0.83077730      -1.90240420       0.00516344
Hf       0.91996202       6.54508998       7.42275995      -1.63250771      -2.19291087      -0.94971224
Hf       9.35722003       6.53232998      10.74620000      -1.40152673       8.40851463       2.50757455
O        9.18990001       9.33958001       1.10070003      -1.37518822       3.03339396       0.67090256
O       10.78100004       6.29231004       9.22669995       1.66946732       1.11437731      -0.36669301
O        6.48617997       1.30584003       2.61572005      -1.82598346      -1.17519769       2.44794758
O        4.90546004      10.67650005       1.29560000       0.72898258       1.83633143       1.35755549
O        9.76276994       4.81606001       4.09048002      -2.16641670      -1.61312632       0.34669137
O        7.80318996       9.70466002       8.23941003       0.76190129      -0.80922833       0.59255624
O       10.64029997       8.98339004      10.19850003       0.66528568      -1.09297347      -2.05684190
O        1.97829997       8.68388998       5.88807004       0.35038378      -2.32315332       6.66516588
O        8.87175998      10.67809997       3.19510000       1.85613500       3.37970875      -0.97395582
O        3.93689998       9.73219002       4.47063002      -0.29302252      -0.85458499       1.01031178
O        5.31366000       8.62209998      10.01900000       0.21217642      -0.64353287       0.31051300
O        4.74996000      11.04069996       7.94389003       1.13314039       0.76275928      -0.30617060
O        4.39448997       6.44847996       4.40405001       0.69069478       0.71818356      -0.45190616
O        8.08379002       6.67275003       4.08959006      -0.11974421       3.65323292       1.72496240
O        2.15903002       8.15711000      11.07050001      -1.20794509      -2.32721207      -1.04426740
O        8.74236005       1.29794995       0.05313766      -1.37327083      -0.19986871       0.38871723
O        7.18190997      10.46610003      10.90970673      -0.50712946       2.69205749       0.83674027
O        5.12164003       5.63274005       8.72676999      -0.79555704       3.36553190      -0.81379323
O       10.60039995       2.53217003       9.34075997       1.87770671       2.03830882       4.27677087
O        0.94012201       2.02080997       0.65086299      -0.03589795       1.94025724       2.23209137
O        4.06770995       1.55072001       4.30123996      -0.32020741      -0.63229743      -0.54575967
O        1.82309004       5.54089996       2.79230001       0.42480861      -1.77462152      -2.35109647
O        2.39661001       5.38530004       9.05903000      -0.94373669       2.28859861       0.35844225
O        9.32990998       4.80167999      10.31799998       0.21729987      -5.28676593      -0.31788335
O       10.94399994       5.78111002       6.06148001       0.29110686       1.51582277       1.16338345
O        4.20873997       5.57168997      11.16685953      -2.13571911       1.60997770       1.13794224
O        6.43462001       3.77603005      10.28380003       4.90076788       0.40641944      -1.73827531
O        4.59249002       3.16258999       8.65589995       0.44625123      -0.49748081      -1.16546627
O        3.08504001       8.46443999       8.57585997      -2.19782282       1.20738893      -2.76735720
O        6.77899999       9.43460996       2.97836998      -0.47814957      -0.89351949      -1.12002226
O        1.83128999      11.00719998       3.98985999      -1.43196589       2.55734006       0.70568185
O        6.81217003       2.26567996       5.74602997      -1.76999844       0.45229022      -1.58741860
O       11.03599996       8.71859002       7.62630002       0.99184641      -1.24842574      -0.92502432
O        2.60072996       7.74040999       2.76351002      -1.86162973       1.41737385      -0.79743370
O        1.09438002       5.15046998       0.43856003      -0.54282703      -0.97422701      -1.06118726
O       11.15750004       2.42392005       6.48489002       1.48874773      -1.29716057      -2.52814530
O        1.91227998       2.69596002       9.10747002       0.96768005      -2.24756969       1.20556633
O        7.61169005       7.92224997      10.61609999       3.25754915      -1.71593262      -1.13118142
O        7.38727005       2.01021002       8.09481003      -0.03170293       1.20002035       0.97438747
O        4.48888000       4.05232998       5.71202002       2.86005402       0.49855940       1.93545620
O        0.67200598       4.48533999       7.91333996       0.21653796       1.06262115      -2.20960632
O        5.09236005       7.31426004       1.41918000      -0.46027053       0.63380267       1.88194218
O        6.51813996       3.40791001       1.44544004      -0.93999612      -0.90722215      -0.78588783
O        6.12257004      10.52960005       5.61849999      -0.30582847       0.61773528      -2.31906140
O        1.31259998       2.52841005       3.61762005      -1.79554314       0.90458183      -0.01148277
O        1.73849001       4.32878994       5.44760999      -1.91007821      -1.56414652      -2.46514304
O        3.66699998       3.21617005       1.81538996      -1.55040236       1.19068667      -1.07024029
O        8.43737001       7.28589000       7.23923004       0.11428190      -0.67464896      -0.21074154
O       10.35770000       7.42862005       1.01755998       2.33674788      -2.90948839       1.00826021
O       11.18200000      10.87992778       0.47221399      -1.42596277       2.56635796      -0.23666101
O        3.40696999       2.15556004       6.71595999      -2.56691023       0.36397305      -0.95256508
O        4.87939999       1.68660998      10.72150005      -2.22357151       0.08824865      -0.65754988
O        5.97350999       4.59664998       3.58974999       2.43731077       2.16703304      -0.63955604
O        6.70316004       5.24072002       6.87204003      -0.96543164       0.75369110      -0.93624676
O        5.44741999       8.18752001       7.39603001      -1.99146949      -0.96269604      -3.45097268
O        9.46802005       3.28259002       1.75635999      -1.15916513      -0.34166909      -0.54553893
O        8.84519995       0.23804304       6.93732998       1.82640836      -0.48971611      -1.57395162
O        2.38550997      10.98220004       9.55096000      -2.37396843       1.49354569       0.95337803
O        8.01453999       5.79024000       1.17467004       1.11991248      -0.18434126      -2.65166761
O       10.66970003       0.13727599       8.83167994      -0.22313640      -0.42996381       1.73100984
O       10.01209999       9.07706001       4.78782005      -0.80043818      -1.49117725      -0.01088859
O        9.22668996       3.96301996       7.19286994      -0.83721361      -1.26382041       0.13462991
O        3.07977000       6.04635996       6.61176998      -1.88914424       0.82598063       2.08106534
O        2.45351000      11.14269996       6.90673996      -0.33229101      -1.21120774      -0.14345756
96
Lattice="11.25204072 0.0 0.0 0.0 11.25204072 0.0 0.0 0.0 11.25204072" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.26807824 stress="0.04272380620921866 -0.011384015028812984 -0.0024976228451029964 -0.011384015028812984 0.04591379258378453 0.007759016377228615 -0.0024976228451029964 0.007759016377228615 0.06174011702318307" free_energy=-2697.26807824 pbc="T T T" config_type=wetmd 
Hf       9.68000000       9.48015002       6.69542995      -2.64453798      -1.67265358      -4.79176862
Hf       9.51727006       1.88259997       7.24739003       2.02081742       5.61865998       4.16584225
Hf       6.46390999       8.38154004       8.40891997       0.41223932      -4.07060415       3.78904409
Hf       8.32551995       5.50112001       2.80568004      -0.85911141      -2.92751710       2.63425122
Hf       0.34925299       1.36019000      10.22849996       1.85836778      -2.05214169      -1.95429069
Hf       5.64244001       3.08041999       4.72782002      -1.51880959       1.20828496      -2.22063361
Hf       6.68130999       3.42409996       7.84597002      -1.94946872      -0.72002637      -2.72989916
Hf       8.87946006       6.13843998       5.92620995      -5.13461602      -1.89640788       0.56763847
Hf       5.15305006      10.95980002       3.67116001       1.48726744       1.71213312       0.46954807
Hf       0.30204899       3.96762000       5.06731997      -2.70639224       2.59322222      -0.88386685
Hf       2.88348002       4.12178004       7.22883002       1.20494595      -2.42098453       0.71317102
Hf       6.16420997       8.74458004       0.95111104       4.80005396       9.24855666      -4.65063227
Hf       1.08538996       6.63306000       1.08443995       1.01332761       0.81948058       2.31760091
Hf       9.21715000      10.15589999      10.18870003      -4.10097766       2.48133374       1.54058612
Hf       9.13600006       8.92976996       2.94996001       0.85954444       0.85958008       2.88324367
Hf       4.24838002       6.28147997       2.27969000      -4.50772476      -9.36434799       0.95913511
Hf       0.31805997       4.23707003       9.45451000       2.86854175      -0.39254113       2.44681258
Hf       3.53723000       6.63146998       9.61190006       4.31794271      -0.34964482       0.03678511
Hf       2.07942000       9.00395995       4.07913999      -5.03621784      -0.78054595       1.67194731
Hf       9.44598995       0.47187998       1.68374997       3.19023155       1.48757158       1.83617840
Hf       3.58489005       1.44236006       9.22873004       0.20435446       0.21018607      -3.03214525
Hf       1.00070002       9.50217004       8.90209995       4.22210103       2.39320048      -0.79229798
Hf       6.96541997       0.02715928       6.76595999      -1.23400643       2.12078813       1.23453307
Hf       2.07608995       1.15491002       5.44323996       0.33261356       2.07000623       0.56284430
Hf       1.48996001       3.62351999       1.89205000       2.54499873      -1.82295771      -2.20253873
Hf       4.84314995       6.41113004       5.99078001       1.05606883      -1.97478363       3.05637554
Hf       8.14066997       3.22866000       0.01879305      -1.67858259      -3.95990771       3.19565909
Hf       6.05339998       0.65543902       0.87069000       2.79761984       1.36077622      -1.91955125
Hf       3.67639997       9.71880997       6.98499998      -0.22120537       1.01359436       1.49204253
Hf       4.92989002       3.50055004      10.87800004      -2.77193606       4.90756482       0.60952058
Hf       0.69474701       6.62383997       7.45663996       1.49626228      -1.76724504      -3.38713943
Hf       9.16132998       6.27313996      10.99419998      -0.13314964       3.11343546      -2.01541631
O        8.97599998       9.97235997       1.09975994      -1.25197367      -3.01143391      -1.50105411
O       10.93289999       5.96448006       9.06014004      -1.96364841       3.94766820      -1.18854901
O        6.33972999       1.15612997       2.77275004      -1.05170855      -1.22678762       0.75191549
O        5.06266005      10.37630002       1.63699999      -0.52974532      -1.94390077       1.07859910
O        9.25702003       4.52089004       4.87016002       0.55114949      -0.04739806      -2.89314733
O        8.01764004      10.07640005       8.34019003       0.60062005      -0.54963414      -0.77073561
O       10.76359998       9.06075001      10.06080000       1.21204443      -1.24096976      -0.81794374
O        2.43544998       7.39727003       5.52316996      -1.34576956       3.47014287      -0.32136438
O        9.84501995      10.77880003       3.38548003      -1.99823450       0.45362229      -2.73495581
O        3.84671997       9.28972004       4.14701995       3.49482568       2.32395857       0.13166554
O        5.00183996       8.16164996       9.78418995       0.48107824       1.50203842       1.56929921
O        4.54094005       0.12205932       7.84395995       0.99524496      -4.05748825      -1.65389446
O        4.22259000       6.36728005       4.14025004       1.20921799       0.35587759      -0.33065152
O        7.99398004       6.89546997       4.45778995       0.61741629      -0.78935916      -4.81697725
O        2.44117997       7.46889005      11.02249999      -2.01390432      -1.43475676       1.41820263
O        8.10489005       1.18480996       0.43905800      -0.46787274      -0.07495014      -0.96912428
O        6.49974999      10.42260003      10.76869997       1.61176252      -1.70516271       1.68147737
O        5.65936004       6.57181998       8.19998003       0.28365948      -0.10914692      -2.16944786
O       11.12540001       2.61343003       8.48826002      -1.95531460      -1.91011830       1.29589611
O        0.47252405       2.56232000       0.32854800      -0.68751863       0.94639371       1.60973000
O        4.30147997       1.39918001       4.59345997      -2.04399812      -1.41402368      -0.55087812
O        1.85790996       5.34062000       2.68614005      -0.24131432       3.64509807      -2.71500465
O        2.10906001       5.12666998       9.42722999       0.65348601       1.16797309      -0.86574772
O        9.55438998       4.43407998      10.78229998      -0.11807618       0.56653213      -2.69086761
O       10.77969997       6.17037001       5.88504999       3.45101330       1.32671730       1.78088461
O        4.81430996       5.59738999       0.00642424      -2.50462355      -0.33117335      -0.56031230
O        6.72867005       3.62496003       9.66560999       1.63028797       1.49689535       2.84829291
O        4.42721005       3.66412005       8.86010002      -0.47808710      -1.38253221      -1.46293978
O        2.76541000       8.59990997       8.56798005      -2.05295633       0.39891602      -0.94275373
O        7.22060995       9.05835996       2.84271005      -0.23279160      -0.64245280      -2.46433094
O        1.36862003      11.18970003       4.20478005       1.53263044      -1.17654779      -1.52805873
O        6.24782996       1.81450004       6.07357005       2.44018553       0.16846097       1.17890775
O        0.10992501       8.75372998       7.24416002       1.54326463      -0.86888613       2.98152202
O        1.51658999       8.24779997       2.30621005       0.32860115      -0.87115392       0.69682026
O        0.34492996       4.93706004       0.30878795       2.15887365       2.57587217       1.39242872
O       11.24647299       2.43979000       6.01667996      -1.82419571      -4.01155470       1.13365575
O        2.15813995       2.60594000       9.71978001      -1.33022530       0.44215260       1.54361502
O        7.96563997       7.58750997       9.77275000       2.05082467      -0.18083181       1.60543001
O        7.33526003       1.44957003       8.35790997       0.59557116       0.14988792      -2.96377556
O        4.52676001       4.15803997       6.01428001      -0.25378339       0.82362154       0.02322059
O        0.89822701       4.63440997       7.19567003       0.31363649       0.51706329       0.80980002
O        5.40736002       7.44679003       1.76147997      -0.31342110      -1.37720517       2.35707800
O        6.34271999       3.03690002       0.63898798       1.87302936      -0.35038456       3.69537058
O        6.57643996      10.56070004       4.87652001      -0.21666170       0.85880154       2.37464292
O        0.53561897       2.92863998       3.36566001      -0.24925873       0.19242119      -0.27369093
O        2.12623996       3.65907003       5.22761002       2.91859144      -0.99889435       1.46298839
O        3.65406005       3.40653001       1.73932999      -2.72486463       0.49543909      -1.51518503
O        8.35936002       8.02123000       6.71775996       0.92138282       0.61429952       1.49577298
O        9.98046999       6.67075996       2.23256004      -0.76740133       0.64871398      -1.92678024
O       10.84960001      11.20974655       0.34026396       0.43990563       1.31606043      -0.35250338
O        2.88839998       1.79698995       7.38721003      -0.80303813       2.77034745      -3.00710521
O        5.02676998       1.46859002      10.74760003      -3.60846563      -0.22816176      -2.08932299
O        6.10766002       4.32846000       3.23500998       1.01893417       1.37388557       0.52463357
O        6.77738003       5.11516005       6.14124005      -0.71926222       0.40646950       0.40586196
O        5.53489998       8.76256002       6.71537003      -2.55824821       0.95154682      -0.87848455
O        8.62702997       3.21113000       2.01878995       0.55506935       2.86755565      -1.31033284
O        9.20899002       0.27218698       6.43655999      -1.94410611      -3.59501951      -1.47177820
O        2.11362001       0.19633405       9.15118998      -4.83176860      -4.70925646       1.94603146
O        7.68038004       6.10994003       0.81458001      -0.12588300      -1.03687688       2.47568583
O        9.71957995       0.72671204       9.56585997       0.79854035      -0.74461504      -2.32929713
O       10.14610003       8.96212002       4.78899995      -1.09627029      -0.57559530       1.97877183
O        8.49599006       3.63337003       7.40900996       2.90513759      -0.64623007      -0.37232907
O        3.27436995       6.18397001       7.37724004      -0.16919341      -1.33788928       0.62776860
O        1.83033998      10.58020005       6.39167999       3.09703781      -1.24010701       1.96077551
96
Lattice="11.20144805 0.0 0.0 0.0 11.20144805 0.0 0.0 0.0 11.20144805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.6798428 stress="0.056411146571887366 0.01741780849109242 -0.005241287471668991 0.01741780849109242 0.04479091007093043 -0.005556138333584652 -0.005241287471668991 -0.005556138333584652 0.038949660255833886" free_energy=-2697.6798428 pbc="T T T" config_type=wetmd 
Hf       9.25990005       8.82257995       6.60469996       2.67601349       4.18950726       4.36272878
Hf      10.11099996       1.90004002       7.99337999      -2.86838211      -4.93248667     -11.06764660
Hf       6.81466998       7.73423001       8.81239996      -0.69736913       2.39994447      -2.03905300
Hf       7.84105004       5.04212002       2.96430999      -1.98287654      -6.19998064       2.26173421
Hf       0.88566904       1.12637001      10.23390001       1.38580013      -0.87795314       3.09386918
Hf       5.45573002       2.62495002       3.61761003       1.23181562      -1.13815799       2.79197092
Hf       5.88685001       3.55217005       7.26707003       4.03330434      -4.70716518      -4.28659572
Hf       8.77595000       5.38431003       6.33198995      -0.04947164      -2.30999203      -0.74526700
Hf       5.71597998      10.59459997       3.57928002      -3.14929008       3.01924167      -0.43508544
Hf      10.94060004       3.76734998       5.29229999       3.43543253      -2.76754379      -1.72736385
Hf       2.59024995       4.01174004       7.18057995      -0.03337194      -2.57804776      -2.82289247
Hf       5.90432001       8.94672000       0.63560298       0.74092613       7.78273298       3.85154460
Hf       1.19548003       7.13337996       1.07450999      -2.40956833       0.57105719       7.34031404
Hf       9.15053001      10.06989995      10.28770001       0.11773113       1.28635686      -2.93339008
Hf       8.51825005       8.79072001       3.10374998       9.24754394      -0.32776365      -0.17323826
Hf       4.03071999       6.21255003       2.77897005       3.59587979      -0.55178526      -0.28870331
Hf       0.34453604       4.52893005       9.85527998       0.24186117       1.06074711      -3.59405546
Hf       3.64457998       7.03127003       9.90448996       0.09737910       2.44496240      -4.39683049
Hf       1.91492003       9.20473998       4.36002005       1.11174835       2.70931371      -2.17957145
Hf       9.80088003       0.82708703       1.65914000      -2.27220010       0.13440142       2.74618068
Hf       3.28122998       1.12495997       8.18096997       0.22180809      -3.92836752      -0.61508613
Hf       1.27681005       9.40549995       9.25706004       0.08017718       0.58219900      -2.45352635
Hf       6.98757004       0.33912003       6.97762999       1.00487267      -0.06736495       0.64236928
Hf       1.99590997       1.54271002       4.78615999      -1.55916204       1.47956452       0.97732765
Hf       1.86507000       3.52896995       1.85288002       0.32153275      -3.98173422       4.38518444
Hf       4.85528995       6.18815003       6.23558995      -1.77506125       0.37243896       0.58800305
Hf       8.29541998       3.91053999       0.26557603      -1.80429716      -0.06204135      -2.00210131
Hf       6.30239001       1.27552995       0.62941900      -4.47391101      -4.53185889       1.74426273
Hf       4.03499995       9.40335005       6.81440999      -3.62472901       3.43206054      -1.62882481
Hf       4.76609002       3.97046001      10.90159996       3.34042385      -3.82202445       0.21321267
Hf       0.93185306       6.56212997       7.26891995      -0.89717984      -0.33346648       0.65840947
Hf       9.69555999       7.03079005      10.83239999       1.16287307      -2.30553336       0.41746342
O        8.48040999       9.39825003       0.73834300       0.09684040      -1.28264141       2.83745565
O        0.01165197       6.44934999       9.34989999      -1.84407029      -0.71412478      -0.65725532
O        6.81039002       1.16758999       2.97363004      -3.59641226       1.44037015      -0.54484112
O        5.14759005      10.83619997       1.59815999       1.44195898      -0.10274206       0.76984332
O        8.81110003       3.98574999       4.52362000       0.28507170       4.13541925       0.24271555
O        7.94323995       9.79217001       8.31233002      -1.11759780      -1.48792658       0.35784076
O       10.41400003       8.62265998       9.89408000       0.37853462       1.73362610       0.92086399
O        2.85838002       8.14489996       5.73369003      -2.43321636       1.78797904       0.17402308
O        9.10811998      11.09430004       3.34314005       1.61027954      -0.92309380      -4.32862036
O        4.04873002       9.71145002       4.03302996      -2.72323512      -0.38698387       0.99680575
O        5.50837996       8.08025999      10.33519997      -2.43355631      -2.43403623      -2.50738401
O        4.99587999       0.56278002       7.89503004       4.61050726      -2.05553772      -1.37417843
O        4.59321000       6.79744002       4.53378005      -0.42217666       0.27144848      -2.80142329
O        7.98103006       6.77184001       3.16352002       0.55002346       6.32187337       2.71313571
O        1.57386999       7.96090005      10.57730000       2.49585133       0.48951231       0.95724244
O        8.17825003       0.89256801       0.41590002       2.49471346      -1.11656824      -1.09351826
O        5.79015003      10.62730002      10.58470002       2.51525238      -0.91115537       0.93636622
O        5.16461995       6.72038000       8.48609999      -2.08979304      -2.87922132       0.55393189
O       10.54840004       2.45766995       9.66028002       1.83461522       2.32086834       4.90344734
O        1.54428002       1.59819001       0.97147101      -1.32514291       2.12552634      -1.35923005
O        3.80495996       1.32887001       3.90403005       1.14094286       2.05515381      -0.59089178
O        2.23236996       5.85162000       2.50127002      -2.98719896       1.09099540      -1.32989893
O        2.11422000       5.83345001       9.13192003       2.08811983      -1.23771018      -1.26100105
O        9.69927999       5.04748999      10.46449997       0.03292616      -2.23531894      -0.65354151
O       10.84060001       5.88882000       5.73690003      -1.70495063       0.58043085       1.93100708
O        3.87002996       5.63674004      11.07949004      -0.68365417       0.69815412       1.98009342
O        6.57398995       3.96966000      10.13750001       0.73799016       0.24767339       0.01884134
O        4.43998999       3.38674001       8.34548003      -3.91128512       0.33269759       2.87167504
O        3.27258000       8.72792995       8.43003999      -2.54935602      -2.47411549       2.65251440
O        6.93753004       9.34886005       2.79717005      -5.49353750      -0.57529207      -1.17141441
O        1.11809998      11.03970004       4.49466997       1.56136283      -2.35319254      -0.29663769
O        6.33839001       2.06342995       5.60964004      -2.04462960       1.67348713      -0.92046724
O        0.01585195       8.55604004       7.37602999       0.29023856      -1.40259722      -0.30435223
O        0.84391900       8.66032003       2.57669004       2.51060624      -2.40235806      -0.92858188
O        1.19636999       4.37178000       0.42433404      -1.43743830       2.66953688      -3.21869491
O        0.08294392       1.94630996       5.98006006      -0.33106158       0.55770287       1.99276729
O        1.94596999       2.34018995       8.92428002      -2.45600355       1.62267810       2.49048855
O        8.05115997       7.68514997      10.28700003      -2.61361157      -0.16662316      -0.72214492
O        7.35241006       1.99035002       7.72924995       1.42151683       4.05211467       2.65739541
O        4.23545995       4.05340001       5.77035999       2.82388265       1.58905370       3.43294078
O        0.52108195       4.24119005       7.57419996       2.05013638       1.85225122       1.88984907
O        4.39766005       7.84897002       1.68558998       0.24775338      -1.41526354      -0.25676653
O        6.63463997       3.25879998       1.41929000      -1.13219030       0.52469673       0.09815981
O        6.51915999      10.60260004       5.37756004       0.09912655      -1.49183358      -0.09712008
O        0.24531799       2.95062003       3.51628005       2.43196201      -0.20644870      -2.35464273
O        1.86504995       3.81939000       5.25848999      -1.46829277      -0.39910185       0.03399426
O        3.82840000       3.92899001       1.89161004       0.32384949       0.20830375       0.42024546
O        8.22363998       7.22553002       7.49794005       2.78148710      -0.62891900      -2.51800388
O       10.33220000       6.52645000       1.49709997       3.95351185       2.51418922      -2.25739471
O       10.91580004      10.90840002      11.17785052      -1.41502541       1.23934287       2.47494999
O        2.78606000       1.91974998       6.50467002       0.60618447       2.04300720       0.69353705
O        4.49233996       2.11571002      11.11849998       0.78667057      -0.22111135      -0.21910871
O        5.92256997       4.64019997       3.98706000       1.73665202      -0.16104690      -3.10467200
O        6.72964998       5.36477997       6.92831001       0.35879655      -1.28777891      -1.31489336
O        5.33052001       8.17896995       6.66617003       5.76601280      -3.74323229      -0.17853987
O        9.22531995       2.83500003       1.52659002       1.85526596      -0.57622342       0.62023350
O        9.40460999       0.15868195       6.84088002      -2.89924918      -0.14047476      -0.41836517
O        2.67357999      10.74310003       9.74479001      -4.47894044       2.13703443       0.04979265
O        8.07117998       5.62172999       1.11626003      -0.56721276      -1.17973526      -1.44607020
O       10.49939998      11.10509902       8.82697002       3.05823686       1.68024735       1.55561878
O        9.81579006       8.57827995       4.86188995      -2.38062342      -0.28649144      -1.71258731
O        9.61494003       3.65488005       6.83117005      -3.70722041       2.06844823       2.31779120
O        2.61853003       5.91713995       6.46313998       0.51613768       0.10279373       2.03310439
O        2.67550003      10.79430006       6.98101003      -1.69658886       0.67102272       0.67822743
96
Lattice="11.13923861 0.0 0.0 0.0 11.13923861 0.0 0.0 0.0 11.13923861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.44549037 stress="0.05648772072632656 0.004204004017133141 0.017045779313870763 0.004204004017133141 0.027507260409276348 -0.0031559964827568153 0.017045779313870763 -0.0031559964827568153 0.050589980828410805" free_energy=-2705.44549037 pbc="T T T" config_type=wetmd 
Hf       9.28442004       9.31944002       6.97003001       4.25533633      -1.68364747       0.95607177
Hf      10.32289995       1.56498004       7.58789005      -1.42568941       3.37913655       0.77048615
Hf       6.70356996       7.45201005       8.41629996      -1.20591257      -0.14762159       0.42688084
Hf       8.24494004       5.00808995       2.79586000      -1.86902255      -0.31178354      -1.63546409
Hf       0.89062000       1.64115004      10.49979997      -1.34682961       0.91998214       4.49909163
Hf       4.93473005       2.88426000       3.22873995      -0.87318974       2.00816921       0.56870633
Hf       6.27108000       3.21402000       6.93981995      -0.46567537      -4.03655022      -0.93220177
Hf       8.55282002       5.70763002       6.30770002       1.66886826      -4.15575288      -1.17188617
Hf       5.53062005      10.31409996       3.57460996      -1.75507906      -2.32169349      -0.61669675
Hf      10.94500003       4.32225004       5.53102997       1.76941991      -1.99002230       0.40542144
Hf       2.92921997       3.71115999       7.60227003      -1.73809881       0.22420420      -0.60850710
Hf       5.70387999       8.62812996       0.68591800      -0.95551348       1.69645868       2.78934200
Hf       1.67231005       7.52103000       1.82371002      -1.52403798      -5.92991052      -4.35298923
Hf       8.39482997      10.68380003      10.95890002       4.56809959       1.88689428       1.52840367
Hf       8.96526002       8.70037996       3.06994999       2.44909654      -2.25888992      -1.79433530
Hf       4.60256998       6.08915005       2.84711999      -0.43685475       0.39634607      -1.95548240
Hf       0.49823497       4.76452994       9.47610996       0.34329903      -0.99060941       1.32846640
Hf       3.81475000       6.52755005       9.96890999      -3.58077133       2.65402724       2.68181892
Hf       1.59283003       9.54336000       4.11574003      -0.51975442      -0.77327127       1.50667750
Hf       9.80804000       1.61823005       2.43791995       6.22227825      -4.98048055       0.00272015
Hf       3.35712001       0.62966295       8.67413001      -0.02040854       4.76797208       0.66620433
Hf       1.23430996       9.47884999       8.98087000      -2.45101347      -1.20929889      -0.05283574
Hf       6.63196003      10.84019996       6.86712996       0.69998819       0.21372319       2.14512920
Hf       1.93961001       1.66321999       4.96905004      -0.78883055       0.42625741      -1.75899893
Hf       1.77686997       4.14510997       2.56064996      -2.26626207      -2.80517427      -4.95578164
Hf       4.43688996       5.92258000       6.22045004       3.65402708       4.55990799       4.93548875
Hf       8.50103003       3.70995996      10.73529996       1.45273841      -1.35522141       1.94089882
Hf       5.53162002       0.84692701       0.86699601       2.70867747      -0.91180096      -4.80723329
Hf       3.55571002       9.10242994       6.70043994       2.79225014      -3.18900287      -1.17469761
Hf       5.50113003       3.25637996      10.22380005      -0.54558276      -1.60195993      -0.38003314
Hf       1.29942995       6.88626996       7.13882000      -1.16489439      -1.61946680       0.80661995
Hf       9.70047004       7.29830003      10.58969998      -0.66494510       0.36056027      -0.74578353
O        8.56383005       8.75457001       0.62070299       0.09044076      -2.20264136       0.84387294
O        0.01769902       6.54660995       8.86422000       0.26435800       1.03415681       0.65991098
O        5.58958995       1.02410005       2.85729000       0.22127119      -0.86096270       1.59501603
O        4.72280002      10.29169995       1.53946004       0.59467650      -1.72945798       1.79608481
O        9.08693003       4.18996000       4.44101003       0.81083053       1.29881763       1.64991850
O        7.56530001       9.35704999       8.21723999      -0.21160572       1.84177355      -2.02431175
O       10.06169996       9.09499005       9.73447001       1.48967081      -0.45208871      -0.38328865
O        2.23373002       7.86540001       5.72132003       1.08121313       4.76877821      -1.65511539
O        8.51120995      11.00340005       1.79946001      -0.09698441      -0.60618883       2.30460954
O        3.38753002      10.53679996       4.79462003       1.27122379      -1.48283088       0.25461624
O        5.70439997       8.13423005      10.03620001      -0.08904216      -2.68400266      -4.42629737
O        4.85860003      10.86240001       7.81525996       2.51968114      -0.92448876      -1.52885219
O        4.86565997       6.74145997       4.67458003       0.41324848       1.21032941      -3.87441179
O        8.67150995       6.78546998       3.53535005      -1.33370903       0.27906125       0.20053282
O        2.53683004       7.88237999      10.78680001      -2.97790129       1.85328776       1.19412411
O        7.55629995       1.59390998      10.85079995      -0.21301821      -1.34475993       0.25594079
O        6.62431004      10.34290001      10.98380000      -3.89728327      -0.05809199       0.39212115
O        4.80228996       6.02814000       8.51076995       4.20061420       3.15096485      -8.43182740
O       10.39639999       2.79526995       9.54484998       1.07449147      -0.31721283      -0.40047574
O        1.72898995       2.67288002       0.87320001      -1.25783573      -1.27819535      -2.25661997
O        2.88921005       2.54980001       3.48218001       3.87691753      -2.54549078       0.15944608
O        2.32421004       6.01220999       2.99564002      -0.65260016       5.66677687       0.85380619
O        2.40785002       5.43129001       8.83511005      -0.67181913      -1.32918230       0.43752493
O        9.97141999       4.99892002      10.51610002      -0.01842834       1.77831716       0.99265350
O       10.71629999       6.36228998       6.16923995       0.28321987      -3.34915359      -1.84996122
O        4.70569003       4.88594998      10.12510005       0.34951617      -4.08767011       4.87353324
O        7.24148000       3.56543001       9.29833997      -0.89350482       1.12524418      -0.46257988
O        4.84185999       2.85049997       8.23186002      -0.64914149      -0.23177115       0.47579102
O        2.87723002       7.86432997       8.26659005      -1.28517329       2.54383714      -1.19012232
O        6.08335999       8.20273002       2.51025995       1.47885279       1.82656098       3.12822041
O        1.02938005       0.07097555       3.59968005       0.15138488       1.67756526       1.63583485
O        5.71381998       2.17126997       5.12495995       0.92109757       0.74924839       0.37021886
O        0.23056141       8.86475000       7.19345997      -0.65671933       0.47363386       1.33629934
O        2.60733997       8.91158995       2.63250997       0.02672493       1.01924468       0.98526020
O        1.49041999       5.25146004       0.68710199      -1.29389849       1.69873188      -0.64692109
O        0.22589596       1.96894998       5.92102998      -0.52449186       0.18549428       0.06816758
O        2.04800995       2.34229995       9.08384000       2.05575506       1.25491162      -1.39537152
O        8.31952003       6.71223996       9.49384998      -2.30800462       1.08282783      -0.59990233
O        7.58548999       1.30616005       7.41991000      -3.34858933       1.33352032      -0.76410876
O        4.38548003       4.15696000       5.84514002       1.71654357      -5.25940104       0.90568044
O        0.87126602       3.95773995       7.47930999       0.10012641       0.93642986      -0.79008589
O        4.44788996       6.96925004       1.06841996       0.29405583       0.39566925      -0.73457993
O        5.68502003       2.81490999       0.99755101      -0.90559298       0.75396578       2.86357481
O        6.91909005       9.64165999       5.10514001      -0.71626028       3.14735711      -1.13621621
O        0.17129899       2.79457999       3.10446002      -2.21195186      -1.24320621      -0.48730969
O        1.52454995       3.99563999       4.49729994      -1.82118021       0.97921133       5.33399020
O        3.63373002       4.48739994       2.26965997       6.36793735      -2.71684971       0.37398510
O        8.62437003       7.37473003       7.04203996      -1.88572733       2.35983851       0.64345759
O       10.78790001       7.67893996       2.33887998       1.61057316       1.27290645      -2.16700562
O       10.47219995       1.10572995       0.60253701      -0.12143423      -0.57823194       0.49754113
O        2.92287004       1.77193996       6.81352004      -0.59969978       0.40047682      -1.47735460
O        4.17083002       1.28688003      10.68769999       1.16254612      -0.07972668      -2.22331397
O        6.24966002       4.81228999       2.92753003      -0.73389663      -1.01853614       2.08180334
O        6.78914994       5.02617996       7.09311002       0.82184180       2.89419492      -1.72614080
O        5.42016002       8.13268002       6.69348004      -0.76927777       0.51540996       2.28992589
O        8.83000004       2.84454995       1.78259999      -4.52523869       6.93190327      -2.31783263
O        9.36650999       0.07898756       6.81625995      -0.86000700      -2.58988249      -2.32295538
O        1.96560999      11.03515958       9.89625999       0.15433410      -0.94367558       0.87578638
O        7.69894002       5.17622996       0.89448699       1.97770079      -1.00922299      -1.05280763
O       10.83995166       0.23697004       8.73900995       2.67669507      -0.99675283       1.37091841
O       10.32090002       8.92382996       4.37915996      -0.92794481       1.90756463       1.10222568
O        9.44116004       4.09044995       7.13975001      -0.46544564       0.98416398      -1.68527392
O        2.65493003       5.65993001       6.19087001      -4.61299894      -1.07675950       2.27425442
O        2.50604998      10.42049996       7.49492998      -3.50684941       0.44277817       1.91889498
96
Lattice="11.07357375 0.0 0.0 0.0 11.07357375 0.0 0.0 0.0 11.07357375" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.83495587 stress="0.0337122180718317 -0.01725213318628897 0.003009375712643029 -0.01725213318628897 0.011713922582785452 0.0019591984486907825 0.003009375712643029 0.0019591984486907825 0.026919726383514586" free_energy=-2706.83495587 pbc="T T T" config_type=wetmd 
Hf       9.35963003       9.34138998       6.37705995      -1.75739291      -2.51114026       2.70724905
Hf       9.56714006       1.83504000       7.60395999       1.70327189       0.49152018      -1.16189504
Hf       6.49966999       7.68147999       8.01919996       0.80252847      -2.30317517      -1.17522549
Hf       7.95117001       5.12797999       2.74858005       0.93945804      -0.12711450      -0.29933884
Hf       0.77162101       1.68354997      10.49040005       0.87229151       0.21545358      -0.16614293
Hf       5.51023001       2.43625001       3.25092995       1.11405380       1.55532907      -3.27245365
Hf       6.67526996       3.30128005       6.51153998      -0.36113097       1.36843988       0.98824618
Hf       8.71263999       6.10518998       5.84254995       0.66875182      -1.03045672      -0.46647848
Hf       4.98995000       9.52838000       3.83376004       3.10029230       3.42604394      -0.02869718
Hf      10.91800001       3.93024996       5.35205995      -2.33181494       4.06596554       1.09303456
Hf       2.62000999       4.15410004       7.47555005      -1.08810170       0.18856315       4.51397980
Hf       6.30148004       8.24483997       0.61440096       0.83879574      -1.48722097       1.66416929
Hf       1.33531996       7.47088996       0.89687698       3.37316050      -1.78456900       0.33182946
Hf       8.96466002      10.82550001       0.54750905      -2.86197456       0.95301964       0.95669039
Hf       9.89530996       8.42973997       2.55647004      -3.96525029      -0.98057038       1.96939388
Hf       4.46160997       5.88505996       2.71342001       0.48111645      -0.64815263      -1.32195624
Hf       0.64550198       4.82061003       9.84833995      -0.14149630       1.97444637       2.72069134
Hf       4.16522998       6.26398005      10.12009996       0.86544277      -1.63258091      -0.35874244
Hf       0.71937501       9.69876997       4.60647003       0.83411968       0.22291729      -2.21276760
Hf      10.57510004       1.59031003       2.66533999      -4.50093147      -4.02072853      -3.62258079
Hf       3.08758998       1.17545996       8.55783995       6.66168219       3.54548798       2.81858889
Hf       0.54538702       9.96898001       9.29287001       0.07648337      -1.85019311      -1.36252607
Hf       6.47417995      10.72199996       7.06145996      -1.89332132       1.54579492      -4.76744167
Hf       2.52810995       1.78376005       4.96651997      -5.09027750      -0.03528703       3.50232912
Hf       1.57206997       3.98133003       2.40475001       6.25349712       3.22752621      -3.24246899
Hf       4.48383995       5.93021999       6.18343995       1.43225825       4.23662348      -0.09411224
Hf       8.88999999       3.43506997      11.01020002       0.95437567       0.77737228       1.05431398
Hf       5.44113002       0.27464002       0.96076098      -0.87145369      -3.73727626      -0.22811158
Hf       3.29326998       9.73169004       6.76850004       0.25077146      -4.38261449       3.59022148
Hf       5.98439999       2.66362004      10.24880002      -3.45596104       4.03367563      -1.79056987
Hf       1.08872000       7.00147995       7.36545005      -1.22268555       0.13160409      -0.93966457
Hf       9.18480001       7.29846998      10.63770006       3.07047613      -2.47982092       4.68732510
O        8.28520004       8.44549999       1.09622998       3.50616288       1.32455747      -0.03854254
O       11.03656487       6.90723996       9.92111005       1.60950830      -0.97029190      -1.85204057
O        5.66619997       0.34770800       3.16985002      -1.47153380      -0.36219708      -1.36982950
O        4.16997002      10.06099997       1.42112997      -0.50858458      -0.01861964       0.65914215
O        8.90485995       4.51718004       4.58953001       0.65749272      -0.68586279      -3.70482777
O        7.68330004       9.66397005       8.00328003       0.30729826       0.30691259       0.61189596
O       10.74250003       9.23813997      10.95690003      -1.61449597       1.31474317      -0.24689746
O        1.25735004       8.21422995       5.65081002       0.62484975       1.23482723      -0.26593324
O        8.82352001      10.99139997       2.47780005       2.84414228       0.02857059      -2.36748562
O        2.73794000      10.53859999       5.17242998      -1.06020570       1.54576675      -3.43153028
O        5.65370001       7.79593002       9.88458996      -0.24219795       0.44507816      -2.31838079
O        4.46838002       0.10219801       7.35104000       0.75232885       2.08764364       1.06992846
O        4.94140998       6.80899998       4.45744996      -0.74274645       1.21268185      -1.36629153
O        8.96716996       6.79352997       3.79981998      -0.73357136       1.07307824      -1.85057300
O        2.94145003       7.59152004      10.95080004      -1.95522680       1.68505989      -0.26459555
O        8.17069995       1.58707998       0.18522623      -1.62693906      -1.79056195      -0.84943215
O        6.85295996      10.07560003       0.18302624       0.82066505       3.97527534      -0.59032436
O        4.74905005       6.01186002       8.09146997      -0.28905730       2.27374773       1.59450660
O       10.37070003       3.04700001       9.69774998       1.27852822      -0.56396730      -0.52915822
O        1.16548002       2.52264005       1.20465002       1.65546712       0.73236286       0.89161792
O        4.08656995       2.17094003       4.41083996       0.56791562      -1.06700151       0.64966442
O        2.63658004       6.51891996       2.76580997      -1.37524607      -1.28908003      -1.45998692
O        2.64373002       5.33847002       9.12074005      -1.18225917       0.09725701      -0.20425983
O       10.35189998       5.04593998       0.55141204      -1.68374936      -3.27203778      -3.15944276
O       10.79079997       6.22535000       5.82187005      -1.02164220      -1.24971192       1.32341752
O        5.07216995       4.55540004      10.64309998       0.75168752      -2.19709933      -0.58654552
O        7.64705003       3.24006002       9.38213995       1.61468103       0.64711339       1.38090131
O        5.46260002       2.98013999       8.12147006       0.40772338      -1.37810709      -0.30183221
O        2.49125001       8.17957000       7.92924001       0.47095474       1.01225179       0.10141302
O        5.97836002       8.82912003       2.56448000       1.47323156      -1.96532870      -0.19073348
O        0.62294500       0.69451605       3.87845000       1.72996573      -1.40393716       0.76645601
O        6.52291996       2.28200997       4.77702998       1.98528399       1.23892131       3.42672877
O       10.88279999       8.86554999       7.67876995      -0.39304287      -0.79570367       0.77537991
O        1.04545997       8.96411996       2.66403995      -2.89502268      -0.10403904       1.42590273
O        1.82868997       5.38460995       0.24901500      -0.28623839      -0.41789658       3.89300230
O       11.06950000       2.36312002       6.34443997      -0.64003361      -1.15647114       1.04423329
O        2.07768005       2.90354995       9.28929003      -1.17317688      -2.70210917       1.00305319
O        8.13003004       7.25395001       9.19748999      -1.63751219       0.06413067      -2.16754608
O        7.82284002       1.59605999       6.81531003      -0.24140941      -1.63463036       1.80739599
O        4.94077004       4.25211002       5.88666995      -0.24223760      -3.39326944      -0.54553518
O        0.66365500       4.67580998       7.90387001      -0.48754061       0.20107543      -2.44908618
O        5.06517998       6.85033995       0.93971299      -2.79976803      -2.78110130       3.57119958
O        5.62807000       2.17193997       1.17154003       0.80896208       1.89301076       0.12982721
O        6.63509005      10.06130006       5.20559998      -0.62483368       0.98912717       1.00294813
O        0.22212626       3.04785999       3.37753999      -0.50740057       5.78406444       4.18022468
O        1.97661996       3.82026999       4.97303998      -1.71981065      -1.43632066      -0.81303315
O        3.78388998       3.62553001       2.53267005      -3.61273238       2.63483380      -0.23621035
O        7.99781998       7.88065006       6.45492002       0.54634661      -0.46929258      -0.26121847
O       10.50470002       7.13503002       1.36733997       0.43885642       0.17543868       1.23256579
O       10.41590003       1.36537995       0.67602496      -1.46901828      -3.14092365       0.67688129
O        2.98029004       2.38389005       6.92508004      -0.32603615      -4.49066668      -1.82637935
O        4.67786003       1.01978999      10.10550001       0.03528456       0.29714529      -0.46782383
O        6.08568997       4.57134001       3.26435001       1.14991212       0.52549174      -0.97507513
O        6.71678999       5.93841997       6.90637002       1.23765480      -0.81239695      -1.56319610
O        5.14786004       9.00019999       6.76415997       0.31144994      -2.39010328       1.19604335
O        8.73573005       3.42895005       2.03545995      -0.09175972      -0.07271913      -0.40350833
O       10.12209996      10.98861541       6.33469002       0.46776244       4.73800936       1.02763126
O        1.82307999      10.96180673      10.47569999      -1.31149878       2.91019274      -1.18090528
O        7.52367004       6.09032006       0.98213497       1.87325413      -0.11316399      -0.06840861
O       10.47550000       0.46791397       8.98840996       0.57138986       0.44333938       1.05833079
O        9.64283004       9.32411000       4.47700999       3.77223741      -0.91673455      -1.83687593
O        9.02966002       4.18081005       6.67683997      -0.07275736      -1.93295411       3.16525908
O        2.41783997       5.71551004       6.55001001       1.61688419       3.98238382      -3.13554333
O        2.16639997      10.84959998       7.94978005      -4.59963087      -2.84867423      -0.87345093
96
Lattice="11.0348498 0.0 0.0 0.0 11.0348498 0.0 0.0 0.0 11.0348498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.26363174 stress="0.0422710212224812 -5.134930127673475e-05 0.006957809448270287 -5.134930127673475e-05 0.020839344899021513 0.004859941756054365 0.006957809448270287 0.004859941756054365 0.019880912077031354" free_energy=-2713.26363174 pbc="T T T" config_type=wetmd 
Hf       9.02969003       9.40443000       6.56227996       0.94524089       1.19307256      -1.51367740
Hf       9.64853996       1.71563003       7.85743002      -3.74653611      -1.45670381      -6.74071812
Hf       6.84435003       7.74596005       8.12962004       1.34305872       2.45208979       3.30771411
Hf       8.03827995       5.03831004       2.71615997      -1.07384343      -1.13305054      -3.22781603
Hf       1.04586000       2.04371002      10.42249994      -1.90710941      -4.24767662       1.57957723
Hf       5.64989000       2.51583000       3.29179004      -4.02923664      -2.05470007      -3.04152271
Hf       6.53550003       3.61820995       6.76301999       2.35461518       0.10315495      -1.85299667
Hf       8.53519998       5.91441002       5.38054995      -0.76391077       1.15117250       5.97084366
Hf       5.10325002       9.46806003       3.88452998       1.48617218       2.40019612       0.75527847
Hf      10.83570000       4.18937002       5.55392002       0.77834234      -2.88849281       1.06287236
Hf       2.86609004       4.31595001       7.53798998       0.86834179       0.77441259      -0.21985390
Hf       6.98300005       7.95989996       0.88226504      -5.98817743      -0.24399459      -3.92594856
Hf       1.62304003       7.17857003       1.14457997      -2.30494490       4.63305455      -3.40728163
Hf       8.63579003      10.91499997       0.15543303      -0.77002509       0.30565071       3.48311546
Hf       9.59128002       8.06769003       2.77289003       7.41103968       5.78876153      -2.94250268
Hf       4.43063995       5.95322996       2.68980003       2.06447538       0.49210561      -5.16987729
Hf       0.64822702       4.89194004       9.55583001      -0.69115948      -3.40343760       0.62928798
Hf       4.41939996       6.41810998       9.90963996       2.15944918      -0.46425717       1.63831167
Hf       1.04557001       9.93432999       4.27936000      -1.45242337      -3.83110482       0.84279220
Hf      10.29009995       1.64574004       2.82704002      -0.31439943      -0.71245166      -3.41114354
Hf       3.34380005       1.06422001       8.66865998       0.72759519      -1.06211441      -4.30191990
Hf       0.36722899       9.70398004       9.01194996      -3.50618659      -0.19879541       2.27479004
Hf       6.17843999       0.32615021       6.91149996       0.37176083      -2.55920125       0.68958602
Hf       2.25881996       1.82583000       5.30075000       2.10057283       0.98997216      -0.42784223
Hf       1.89811996       4.30394994       2.13717001       0.56445730      -2.47246834      -0.58349423
Hf       4.73694995       6.51688005       5.91307999       0.35841993      -4.40372388       6.48862731
Hf       8.84941998       3.00806000      10.98681102       0.59708943       1.43395137       0.34154659
Hf       4.75911995      11.00463539       0.98966900       5.03139470       2.34098229       0.16132939
Hf       2.90151996       9.37420996       7.18801001       3.50378748       0.27069642      -4.06169568
Hf       5.83437999       2.81675995      10.01790000      -0.26992109      -2.08973334       2.82547170
Hf       0.84737605       6.96189998       7.48657994       0.16626535      -1.89863363      -2.92206508
Hf       9.82696002       6.75073996      10.78740002      -2.91189277       3.06519420       0.28225373
O        8.82888997       8.43715997       0.96492501       1.65681676       3.12747938      -0.05108927
O       10.88890001       6.55206003       9.11344995      -1.40469510       0.47391977       0.74391306
O        5.95428997       0.51226896       3.10553999      -2.92537829      -1.03227170      -0.40489582
O        3.63159997       9.85148001       1.97919002       0.81797622      -0.10665201       1.50878983
O        9.26513003       4.45407003       4.18805003      -1.28851223       1.46403501       0.13423339
O        7.43465998      10.00410004       7.65972998      -1.16091726       0.28036318       0.50528441
O        0.30958205       8.34447000      10.75920002      -0.41566939       0.96297423      -0.90140493
O        1.05632998       8.17335997       6.13430004       2.96378001       4.77182166      -3.51912254
O        9.64012004      10.83920004       2.14561002      -0.60384608       0.35874377       2.56773785
O        3.22419000      10.08899997       5.20918999      -0.99391825      -0.83114057      -3.36782391
O        5.47620996       8.15472995      10.15840001       1.66808300      -0.75897287      -2.63918990
O        4.54137997      10.49853282       8.04274995      -2.11000325      -0.05284302      -0.92423512
O        4.70604001       7.29671995       4.28720997      -0.79125907       1.17370460      -5.32891659
O        8.46855997       6.99720002       3.61733996      -4.05019045      -5.54311018       3.24347154
O        3.04093999       7.25354996      10.81999995      -1.67826383       1.05970509       1.44129562
O        7.93209998       1.52236004      10.06000005      -0.86044610       0.21274587       0.62026410
O        6.54486994      10.17340002       0.62989196       0.69809893       0.19668902      -1.20976285
O        5.98476999       6.12427002       8.05910999      -1.40544453      -0.01203914       0.07320428
O       10.41120004       2.39758000       9.40635999       0.66403754       2.47964117       1.82580904
O        1.55325001       2.57377995       1.09441003       0.46782466       0.21764699       1.15377798
O        3.67463003       2.35912995       3.93329000       0.26007092      -1.42610471       1.63651136
O        2.36637995       6.32802996       2.58843997       2.85038459      -1.72903750       3.84727355
O        2.32376005       5.61548002       9.02668998       1.60898095       1.97064099      -0.76517809
O       10.03249999       4.70065997      10.79939998      -0.22766421      -0.59496915      -0.35703462
O       10.56469998       6.26821997       5.86560001      -1.88272451      -2.02759114      -0.39826140
O        4.64816995       4.19691996       9.65347000      -1.18478769       1.42120136      -0.28197415
O        7.24852998       4.10835999      10.42239997       1.15634034      -1.69996915       0.29336651
O        5.00772000       1.88946003       7.98494002       5.00977888       1.41697708      -0.13820314
O        1.80253996       8.44153000       8.47947995       0.61530224       0.66998805       1.53790069
O        6.31183003       8.59445999       2.55274003      -0.56923365      -0.73302469       1.63025776
O        0.81224395       1.09502997       4.01031998       0.47269819      -3.47121389      -0.04724957
O        6.57603997       2.85053001       4.84641996       0.58786343      -0.59267884       2.38358080
O       10.20120000       8.66346003       7.82447002       1.60643002      -2.07470191       1.30731720
O        0.70319602       8.69558998       2.77456004       0.93021815       1.68910176       1.70775686
O        1.42913995       5.29730999       0.54164704      -0.66591699      -0.14052347      -1.75107101
O       10.25660002       2.19450003       5.88050004       0.87957078       1.81999621       1.13002097
O        1.97599996       3.33363000       9.41788998       1.26035605      -2.20369570      -0.88364982
O        8.29356999       7.45308001       9.52401003      -1.05102923      -0.09201528       0.28722591
O        7.54327998       1.77135999       7.08966004       0.50863240      -0.90661372       1.10837757
O        4.74144996       4.39733004       6.82162000      -2.98644399       0.14399314       0.08782766
O        0.18885196       4.39716000       7.63175994       2.41841715       0.51736439      -1.02424234
O        5.34771001       6.40402995       0.70281003      -0.42238005      -0.92663090       3.11514298
O        5.85746998       2.03708999       1.09187996      -0.76787414       0.88641185      -0.87743292
O        6.43794004      10.13899997       5.26251998      -1.69590578       0.62415703      -0.08384457
O        0.49898796       3.71806000       3.24803995      -2.27594581      -0.94195493       1.21465750
O        1.76738999       3.66362001       5.33176002      -0.35862481       1.50406462       1.59041397
O        3.92578995       4.18615005       2.08448004      -1.73503840       0.33510787       0.83360360
O        7.96944003       7.68953996       6.41643003      -0.48439935      -1.86681230      -0.00232424
O       10.68370002       6.68875997       1.62783997      -1.15011204       0.60863499       1.57574155
O       10.22279995       1.27313995       0.60679502       0.45519065       3.15659500       0.00916734
O        2.98063001       2.44886998       7.13193995      -1.62646921      -2.77831651      -0.57961093
O        4.36296995       1.04073001      10.24840003      -0.22226238      -0.23616582       3.01085875
O        5.97486996       4.82413001       2.99638005       4.66819297      -0.40821195       0.26933733
O        6.48283996       5.18925994       5.53464997       2.86030499       3.45316576      -0.91541395
O        4.80639005       8.27192998       6.53180998      -0.03463334       1.09150981       2.32472272
O        8.91043001       2.98006999       2.08184999      -1.55190329       1.57287906      -0.60779395
O       10.14719997      10.94499997       7.19833002       0.27879974       2.13667765       0.64145379
O        1.57513002       0.29098899       9.41426999      -0.37600690       1.04875915       2.24199462
O        8.20432001       6.24937002       1.10846997      -1.22270344      -2.58646085       1.88393965
O        9.60043001      10.79817578       9.69019001       2.81181341      -2.27616946      -2.18377701
O        9.99560000       9.07786995       4.78284002       0.71131158       1.35779143      -1.68320304
O        8.66605995       4.14311999       7.04633998      -1.70721960       1.42781916      -1.81692099
O        2.86125997       6.26075997       6.81332996       0.05855368      -0.14975866      -1.75145637
O        1.96978999       0.01261449       7.00122002      -0.16031744       0.29341659       0.42580902
96
Lattice="10.99858604 0.0 0.0 0.0 10.99858604 0.0 0.0 0.0 10.99858604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.60950228 stress="-0.013210973419042416 0.007112368419350736 0.01862817997250357 0.007112368419350736 -0.010940076120476618 -0.002198008299635276 0.01862817997250357 -0.002198008299635276 -0.01701718933858007" free_energy=-2702.60950228 pbc="T T T" config_type=wetmd 
Hf       9.16840999       9.61894002       6.59940998      -3.96193617      -2.12512839       5.19780369
Hf       9.60685004       1.68818001       7.62408995       3.15916546       1.55531143       2.24369751
Hf       7.08054995       8.17958003       8.51045995      -2.12303017      -0.51351569      -3.52533471
Hf       8.27753002       4.92091994       2.28434000       0.78629803      -2.78209742       3.78705670
Hf       1.21437995       1.43158003      10.80809999       0.03147877       0.52848718       2.03380528
Hf       4.94494999       2.44669002       3.37989002       2.28478486       2.01161587      -1.85069215
Hf       6.31335996       3.73360003       6.63578000       0.88034120      -0.08183338      -0.06062289
Hf       8.29154002       6.05000003       5.80706997       0.14133787      -2.60494702      -1.68215343
Hf       5.23644001       9.63311004       3.90680005       2.52907046      -4.38153928       3.48395976
Hf       0.15392697       4.17491005       5.48378996      -1.13706973      -0.98721973      -2.97841266
Hf       3.06512995       4.64546003       7.35673005      -0.65481780      -8.56417243      -0.33770317
Hf       6.78638000       7.92861000       0.57366997       5.45862035       1.15987120       9.29616175
Hf       1.69998996       7.71278002       1.22917998       3.03741893      -0.18945245      -0.68138123
Hf       8.43792999      10.63670000       0.42786402       7.46314506       7.89734611       3.46711894
Hf       9.60394003       8.58974997       2.93159997      -0.49659042      -2.82409859       0.07909022
Hf       5.02306997       6.05390002       2.45428003      -3.03480703       0.80756387       2.03086198
Hf       0.59821595       4.51711005       9.36361004       0.49529011      -2.14584459       3.23903966
Hf       4.52031999       6.41918000       9.86938002       4.16388871      -3.98028859      -3.82691148
Hf       1.47591005       9.53277995       4.22994994      -0.37785454       3.27765503      -0.43818458
Hf      10.05760003       1.81738997       2.99482996       3.62756771       0.98981473      -0.40674280
Hf       3.13696997       0.80205605       8.41095002       0.40825363       1.30796081       0.40233056
Hf       0.04520155       9.31316997       9.21081999       1.50462595       1.55612070      -0.60727948
Hf       6.16948999       0.75838000       6.89749003       0.84603231      -3.00873393       1.61478361
Hf       2.17749995       1.80647002       5.55003005      -0.24511958      -0.14741375       0.42775568
Hf       1.74460001       3.99380997       2.13472997      -3.54201513       0.78986343      -4.30918077
Hf       4.89903001       6.56901000       6.18015004       3.58222416       2.83452107      -0.03483099
Hf       8.84461998       3.08462000      10.84490005       3.15115662      -5.42722415       1.81060214
Hf       4.73252000      10.88219999       0.93992398      -1.95716508      -0.16664800      -3.57215045
Hf       3.19806997       9.05932998       6.74709998       5.67441107      -0.26845124       0.31190248
Hf       5.73335998       2.83630998      10.41370004       0.21014773      -3.14606201      -1.47651161
Hf       0.91138100       6.95771004       6.88108003       0.88534172      -0.86655529       7.45419663
Hf       9.76965001       6.72563998       0.01361394       2.28643148      -0.26801697       0.18584955
O        8.64401996       8.80918001       1.21423004       0.85466733       0.27082460       1.44125842
O       10.86749994       6.16670999       8.94624999      -1.58419245       1.91557301       0.48699561
O        4.55620001      10.87559996       2.80980999      -1.92367160       5.20214308      -1.20488400
O        3.01327998       9.77486004       0.55786797       1.50485562       0.07443940       2.05823457
O        9.08980002       4.01311997       4.39747997       0.91251310       1.59760240       2.19353744
O        7.47305000      10.00940005       7.66558003      -0.41475611       0.81170108      -0.05690006
O        0.69328597       7.84790997      10.68130004      -3.30910747       2.55003657      -4.88035608
O        1.04502999       8.04505005       5.45127000       0.78765587       6.06581679      -4.51190692
O        8.69725004       0.74727297       2.40175001      -0.89228212      -4.71131598      -0.40412709
O        3.54174004       9.38229004       4.77289998      -4.38655057      -0.79053184      -2.42108363
O        5.93629005       8.09438003      10.11730003      -6.58740479       1.70162732      -7.73280888
O        4.78396005      10.82390001       8.06474005      -1.64122891      -0.59019241      -0.09710693
O        5.05846001       7.03481002       4.27823000       0.03507736       2.64143563      -3.16010276
O        8.87524994       6.68224000       3.83380001      -1.01466367       1.17271449      -0.19606141
O        3.21353002       7.10894995      10.68810003      -4.14474422       2.69130943       3.36426472
O        7.41706005       1.60433999      10.13929995       0.79369655      -0.06448668      -0.26300681
O        6.75004002      10.48350004       0.30651695     -10.31977244      -2.29855598      -0.89884906
O        6.08090001       6.34346002       8.11599005      -0.72063574       0.12546467      -0.26603311
O       10.00019995       2.98762996       9.33889996       2.39102594       1.29674967      -5.19784677
O        0.80927299       2.24855005       1.53289999       1.73077331      -0.11734725       3.46079390
O        3.96132004       1.75016001       4.73035998      -2.30805796      -1.68668271       1.20103987
O        3.04123002       6.56957005       2.18023002       0.66579615      -0.77208223       1.12569603
O        2.70072997       5.97259000       8.42446003      -0.38074182       4.90644778       5.28221435
O        9.74604001       4.78613997       0.50577999      -1.62176339       1.42440842      -0.41293612
O       10.62110005       6.19880001       5.77688996      -2.32256460      -3.83007246      -0.32343715
O        4.57029998       3.99945005       9.49217999      -1.35669059       3.84619865      -0.41715513
O        7.20184004       3.81936998      10.94579998      -3.30543016       5.40808724       1.80520879
O        5.35664004       2.17043996       7.95468996       0.29283957       2.17663074      -0.72306905
O        2.06385002       8.80353003       8.11645001      -4.18204159      -0.76849029       2.68185617
O        6.22619001       9.06269994       2.31975996      -0.35858389      -2.59692551      -1.64173497
O        0.73257402       0.57697098       4.31924999       1.80727255      -1.75859572      -0.20373517
O        6.30098997       2.65449004       4.99063998      -0.81621596      -0.93921789      -0.30839756
O       10.30460001       8.42487995       7.58424999       3.20563336      -1.91334427       1.08674029
O        0.54718197       9.18939002       2.42440996       2.65423991       2.84738570       4.31994275
O        1.10394997       5.14835003       0.58302900       1.14122057       1.02313159       0.02844908
O       10.97110002       2.23278996       6.15748998      -0.86305161       1.53809222       0.53761076
O        1.78195000       3.10563994      10.27439998      -0.50083300       1.38851520      -1.70717842
O        8.45767004       7.62803998       9.77239999      -0.28280664      -0.72008192       1.52769988
O        7.88929995       1.81156996       7.01074005      -0.79434932      -0.95924948      -1.01124828
O        4.51175000       4.67489004       6.29039998       1.96158173      -2.04179500      -0.25637413
O        1.15620997       4.44957004       7.44772003      -5.18846677       0.63821990      -2.03740930
O        5.75538003       6.20022004       0.58010601      -2.64016656       0.75379043       0.58451394
O        5.17796999       1.99806000       1.14252003      -0.61364911      -1.67288884       1.68868824
O        5.91708003      10.46549997       5.49620000       0.43514525       0.02889782      -2.17018248
O        0.19551999       3.74185997       3.17932002       0.71484916       1.37195902       4.58354771
O        2.35839997       3.85040997       5.26513004      -4.11631818      -0.22894969      -0.04612034
O        3.46490997       3.67058001       2.81912997       3.75788559      -0.31275019       0.68859556
O        8.14035995       7.65993995       6.89776005       0.18293533      -1.12005001      -2.45273951
O       10.74999996       7.42050997       1.72844000      -3.12280392      -3.85874946       0.80806499
O       10.09480000       1.48880996       0.21841597      -1.01202351      -2.47466034       0.23057004
O        2.69877002       2.54149002       7.41434999       0.25101996      -2.75301256       0.16738474
O        3.27069001       1.10593004      10.33709995       1.89279738      -0.95095467       0.49732713
O        6.19062003       4.56846003       2.45905001       1.70401887      -1.56282107       1.27943138
O        6.16640995       5.32218004       5.21540995       7.55235404       0.53281487       1.31548222
O        5.04519000       8.37939002       7.27051005      -1.32876437      -0.32380882      -1.09997427
O        8.95908996       2.99340003       2.12964995      -2.82935505       4.01577466      -3.00408706
O       10.19290002      10.79369998       7.64636000       0.38980627       3.52798074      -0.03433536
O        0.91654605       0.41523105       9.23957997       0.62140629      -3.29603188      -2.26927594
O        7.97531000       6.48149997       1.24959995       1.86109094       0.16945160      -0.66056179
O        9.38634995       9.98271000      10.02219998       3.05040952      -1.75632326      -3.23320580
O        9.42978996       9.54445000       4.87390000       1.76117049      -0.71767546      -8.62687812
O        7.99555004       4.31489994       7.47411004       0.27489154       2.03717368      -2.82827022
O        2.99400001       6.85128002       6.16236995      -2.13345888      -0.14040592       0.64141703
O        2.57241002      10.93160003       6.45794001      -1.24810911       1.73876286       0.39489033
96
Lattice="10.95859281 0.0 0.0 0.0 10.95859281 0.0 0.0 0.0 10.95859281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.88636237 stress="0.011041633069871343 0.000383997221038466 -0.005806853338900001 0.000383997221038466 0.03010272095090105 -0.015016952361960219 -0.005806853338900001 -0.015016952361960219 2.841545645402542e-05" free_energy=-2703.88636237 pbc="T T T" config_type=wetmd 
Hf       9.12858003       9.58632001       6.35189003      -1.36491649      -2.34657047      -2.51845096
Hf       9.68319003       1.99502004       7.33574997      -2.18938416       2.28961701      -1.29069065
Hf       6.51907005       8.49376003       8.34553005       0.26441646      -0.60173869      -3.19503794
Hf       8.47307996       4.91047004       2.53313999       0.37275746      -0.06654493      -1.41956469
Hf       1.04663997       0.66714697       0.76219698      -0.99743890       0.80608681      -1.50573268
Hf       4.63225000       2.16507000       3.34562003      -1.24265891      -1.30521517       2.57696611
Hf       6.60704004       3.53808996       6.41560000       1.42166946       2.28177369       2.13070803
Hf       8.77030999       6.32875995       5.90601995       0.17203869      -0.42461623       0.99447509
Hf       5.44213998       9.43457002       3.55078001      -2.23845828      -1.67331041       1.27562529
Hf      10.90589995       4.32916995       4.84155003       2.34391669       3.07742636       4.43046358
Hf       2.79776995       4.12480995       7.16705000       1.31751981       2.85459677      -3.07548744
Hf       6.64826002       8.27325002       0.69352003      -2.99262645      -2.45744666       0.09454237
Hf       2.06312002       8.09329996       1.05830002       1.51673670      -1.61721866      -1.11824379
Hf       8.47972997       0.08560721       0.72266101      -1.80555171       1.50765999       1.42181860
Hf       9.52776003       8.34511001       3.08094996       0.49287733       1.67122665       1.48627273
Hf       4.73649000       5.81989999       2.71474995       4.20808638       0.72655651      -1.25750868
Hf       0.83679102       4.73779999       9.86419004      -0.98532962       2.64573112      -5.02386234
Hf       4.26102997       6.35906002       9.65695000       1.34559301       0.90079138       0.69732605
Hf       1.56138995       9.90374004       4.21390999       2.11593368      -6.91968556       2.59826747
Hf      10.30389996       1.69621998       3.16847997      -2.30947182       2.24587020       2.15376536
Hf       2.83578005       0.56249197       8.41856995       0.55564708       1.10204412       1.50369362
Hf      10.86939995       9.27226997       9.12392997       1.96079856      -0.90609472       0.19835297
Hf       6.32818999       0.50105799       6.63982004       0.03072030      -1.00786440      -0.02802909
Hf       1.68448004       1.61548003       5.83692000       1.85555378      -0.08512673      -3.56678441
Hf       1.87002995       4.31038999       1.78326003       1.94848174       1.17227085       1.91146670
Hf       5.55277004       6.56683998       5.93491996      -6.99508943       2.80036752       3.67895000
Hf       8.89423995       2.94047998      10.86349995       4.22501435       2.59244405      -0.79038710
Hf       4.37738995      10.74479998       0.67479004      -0.17337404      -1.94910079       3.66127118
Hf       3.73480996       9.07269997       6.77986998      -2.99360333      -3.36460395      -2.66737989
Hf       5.66977998       2.78433997      10.64079997      -0.82453065       2.44970891       0.51713651
Hf       0.98923404       7.25188002       7.07429000      -0.59090210      -3.30173456      -2.90491338
Hf       9.80288000       6.94068996       0.36801903       4.97324947      -5.00713371      -3.30273506
O        7.34326998       9.18809001       2.39223002       2.51569395       0.32813767      -0.33026019
O        0.05770718       6.65135999       9.09026002      -1.16152559      -0.77850755       1.45101035
O        4.61415999       0.06236678       2.79374004       1.49377340       2.07971530      -1.24795006
O        2.43673999      10.00609998       1.34220001      -0.14020291       1.96366893      -0.77286037
O        9.22645001       3.53930998       4.42907002      -0.09266792       1.02396948      -4.37795014
O        7.86830997      10.17260001       7.68688005      -6.00576896       0.42564806       1.10474310
O        0.26360720       8.33711999      10.82263678       1.03763739       2.36539055       1.02487170
O        1.26405998       8.60755998       5.77938004       1.50085523       1.16591196      -3.81873326
O        9.82841998       0.04639605       2.51986004      -2.03619232      -2.85331384      -1.34166622
O        3.56878005       9.65976998       4.38159005      -0.84481091      -1.22050690       1.08209239
O        4.58354004       8.44872000       8.46277001       0.45154050       2.31200871       0.86583624
O        4.37894005       0.26420718       7.19488997       0.56861362      -0.94486999       0.54041314
O        5.37095998       7.22284994       4.09668001      -0.75703446      -0.94126006      -3.86103205
O        8.70047997       6.76093003       3.86005999      -2.98661216      -0.56736969       2.76694501
O        3.14067002       8.03524999      10.09820005      -1.09388012      -3.02260392       5.04329005
O        7.69965996       1.58594004      10.45800002      -3.28495094      -4.03769442       0.29398744
O        6.05378003      10.16009999      10.92449997       3.34477207      -1.01200677       0.45127893
O        5.60036003       6.41891004       8.00130005       0.64681315       0.11919343       3.27960049
O       10.01049996       2.93986005       8.99775996       0.34574947       0.38794894       1.09932123
O        0.94435104       1.95516999       2.30846999       2.81957582       1.89547175      -1.34148396
O        3.06588003       1.71421004       4.39993003       2.30309685      -0.25680166      -0.78190834
O        3.15137996       6.25301996       1.92265004      -4.56606198       1.11357389      -1.39401123
O        2.70496995       4.71008001       8.96828003       0.25411482       1.79947356       5.29774945
O        9.59253003       4.75833004       0.40570595       2.32624685       3.65790900      -1.30427012
O       10.71379998       6.40091001       5.27547995      -0.71238284      -3.49002724       0.83947297
O        4.56657000       4.50342002      10.68560002       0.88593324      -2.97519471      -0.86517132
O        7.23276002       3.83174003       0.40408803      -2.76013427      -0.61659755      -0.75225536
O        6.11193005       2.33244004       7.89536005      -0.92752586       0.13897027       0.93567455
O        1.99653002       8.42013002       8.05645005      -0.63240398       3.78183762       3.31124742
O        4.81867002       8.56634000       1.63470995      -0.26075697       2.47577330       1.07672879
O        0.74129598       0.61669897       4.38418998      -2.89748943       2.08958219      -0.37978580
O        6.12869998       2.59026998       4.93507997      -2.67949360      -2.48052293      -3.72715827
O       10.07319999       8.07875999       6.99785995       1.31097292       0.10863506       3.35175644
O        0.92430700       8.56526003       2.81486996      -0.45696910       0.52556889      -1.15998252
O        1.12280000       5.91701000       0.49134297       0.65493022      -2.72837964      -0.40550750
O       10.89239995       2.57324000       5.83956003      -1.77859961      -2.51838020       1.79546606
O        1.49842998       2.16434005      10.66379998       0.80491071       3.67287799       1.00486858
O        7.48531997       7.91318003       9.81636005       0.70081667       0.39452723       1.50370207
O        7.94141003       1.48251997       6.47815000       2.93293633       0.85079463      -0.16586726
O        4.68954996       4.64404002       6.47126001      -0.01889868      -1.78987854      -0.21966162
O        1.12355000       5.26671998       7.44322001      -0.09916763      -1.98308101      -1.15250652
O        5.48528002       6.57399999       0.57921697       0.01374771       0.26843926      -0.92516623
O        4.68644002       1.83271002       1.31837000       1.47147621       1.78645898      -2.32680201
O        6.33452997      10.58600000       4.84770996       1.42961625       1.34313233       1.20879151
O        0.68404698       4.73455000       3.15298002       0.81712486      -0.70129787      -2.33900255
O        1.98058001       3.63213003       5.46187005      -0.70922264       1.21660442      -0.80835165
O        3.60598995       4.00522003       2.88970005       0.60442722      -0.57145529      -0.67253995
O        7.81335996       7.72675004       6.98443995      -0.16922748      -1.25787461      -2.28482502
O       10.18159998       6.74701995       2.28501005       2.11665424      -0.61722480      -3.06158209
O       10.07379997       1.23276005       0.44972005       0.32151370       0.31994832      -0.61548428
O        2.00137000       2.38028000       7.70434005       1.44694049      -3.15670061       1.73265130
O        4.30358000       0.61934405       9.96033996      -1.93161131       2.70806625      -3.31277515
O        6.63509996       4.83044996       2.77863997      -0.83013173       0.00777049       0.33932207
O        6.96117004       5.47727005       5.66667004       5.05021892      -3.25216878      -1.51428892
O        5.50963001       8.54877995       6.16448998       1.67759054       2.54834687       0.69115995
O        9.23339995       3.01457004       1.87195000      -0.58303703      -0.99073876       3.00742009
O       10.10819998      10.76499995       7.33494999       3.87960687       3.46071604       3.09017371
O        1.67100996      10.90833035       9.93009994      -2.35500341      -2.89978363      -2.52363712
O        8.15606004       6.83387995       0.97121197      -5.07212756       0.64095164       2.97462650
O        9.38523005      10.08519998      10.51019996       1.82564501      -3.72545370      -3.36710665
O       10.17649996       9.29661997       4.64923998      -2.21363246       0.23152822      -0.85857183
O        8.71095003       3.95241003       6.67586000       0.05363013       0.79678614       1.44367456
O        3.55130997       7.04372002       6.23582998      -1.77474506       0.43304749       0.76583910
O        2.07796004      10.65979998       6.42121003       0.80741851       2.86114353       2.97014683
96
Lattice="10.92921462 0.0 0.0 0.0 10.92921462 0.0 0.0 0.0 10.92921462" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.66911959 stress="0.033468805220254035 -0.000772150388377456 -0.0051365000107733445 -0.000772150388377456 0.0380416139136812 -0.002252371756740591 -0.0051365000107733445 -0.002252371756740591 0.03611490913599031" free_energy=-2703.66911959 pbc="T T T" config_type=wetmd 
Hf       8.80638998       9.87197999       6.60890002       0.26684942      -0.66196798       0.74879531
Hf       9.43464999       2.17476999       7.25787995       2.49410022      -0.65083764       1.62778981
Hf       6.10892003       8.56920996       8.38170999       1.86408997       4.77585632       2.87385240
Hf       8.33977001       5.06532998       2.35587003      -1.01754963      -2.66527399       2.16464954
Hf       0.64742099       0.70094802       0.91194197       1.67328609       0.91949232      -1.40991303
Hf       4.54524997       1.86437997       3.38621999      -0.38425532       3.31830604       0.80802671
Hf       6.87428004       3.36565995       6.31578995      -0.83463952       1.75697612       0.57933392
Hf       8.92902998       6.35605001       6.07460995      -1.12850372      -0.72035265      -0.45023395
Hf       5.64891999       9.38905997       3.70956004      -0.14776732      -5.23700770       1.06734499
Hf       0.48399502       4.72227003       4.87467005      -2.45416080      -0.21880737      -3.12729219
Hf       2.93637996       4.11249001       6.89344004      -0.21139450      -1.66089411       0.59351696
Hf       6.43183996       8.04269002       0.83301599      -1.08011326       0.50380903      -1.29650771
Hf       2.17000999       8.16408004       1.33184000       4.58145881      -3.14164506      -4.75745345
Hf       8.38403999      10.66230003       0.58466905       1.08600669       1.21644724      -2.12462718
Hf       9.35699005       8.10648002       3.10197002       0.75440861       0.08028965       1.60583437
Hf       4.76991998       5.74841005       2.27549003      -0.34450611      -1.41889166      10.49432691
Hf       0.85191195       5.13492996       9.60617996      -0.04219761      -7.21827355       4.48078867
Hf       4.33923996       6.10231999       9.74283001      -1.70679068      -0.03835685       0.44995204
Hf       1.61417997       9.62400999       4.22846002      -0.06212051      -1.36368825       1.58767559
Hf      10.17819998       1.74135996       3.50046001      -1.03261526       2.42919288      -4.19229005
Hf       2.85227998       0.33199500       8.76678000      -0.11821931       0.95926104      -0.83631345
Hf      10.87759998       9.46108000       9.28262002       0.94308468       2.20711150       0.95648746
Hf       6.20137999       0.49653400       6.28953000      -0.80288408      -1.99800497       4.19250405
Hf       1.48510999       1.55645995       5.52230996       8.23817036       2.85625984       4.94703119
Hf       2.22857998       4.50565004       1.79992001      -4.98558949       0.91854330      -4.75644175
Hf       5.42681004       6.57104996       5.99476001      -1.55710163       0.57095574      -0.30812889
Hf       9.11368999       3.15325995      10.68090002      -0.11118716      -2.18346342      -0.13008967
Hf       4.59915002      10.91889996       0.81052302      -0.31632841      -1.23722262      -1.15114685
Hf       3.33879004       9.11059003       6.72186001       1.69418113       0.81137629       0.21540236
Hf       5.65900995       2.78330003      10.37530006       1.75846611      -1.77648109       2.13357396
Hf       1.17702002       7.08572995       7.09064001      -0.37099932      -0.14156762       2.22833968
Hf       9.98497999       6.83271000       0.10028899      -0.01770987       1.97237061       2.73614477
O        7.64870998       8.93507001       2.14675000       1.78339496       1.18388963       2.17911409
O       10.63770001       6.54035001       9.11981997      -1.71183154      -0.23859166      -0.33563544
O        5.36356005       0.16263699       3.30471996      -0.69502012       2.13896675      -2.94486274
O        2.50816000      10.41560000       0.97147800      -0.56989249      -0.05975207       1.26165961
O        8.94137999       4.82661003       4.46550004       1.77658416      -1.15727797      -0.47438531
O        7.30585002      10.12720000       7.99222000       0.09021102       1.11598341      -1.76294272
O        0.62483304       8.22882001      10.78557458      -0.65301405       2.16104538      -0.16434145
O        1.68284003       8.17856005       5.63517005       1.75853057       4.18467613      -2.14349974
O        9.95358002       0.08528536       1.95845996      -0.06271990      -0.36329891       3.01180925
O        3.82511003       9.22431998       4.53444000      -2.34063615       0.78884418       0.43333938
O        4.83388004       9.33444996       9.59908002      -1.04909617       0.83532409       0.06238485
O        4.39109996       0.05048543       7.38717004       0.85387743      -1.01856426      -1.10299553
O        5.50609996       6.62973001       3.95060999       0.39949005       1.76006951       1.73872945
O        8.46395004       7.05420005       4.36461006      -0.72658570       2.25131747      -2.82091696
O        3.22726002       7.35554002      10.77404863       3.02829246      -1.15784169      -1.17960860
O        7.55352001       1.79128997      10.49760004      -0.29585538      -1.43437368       0.43933011
O        6.43980998      10.34329997       0.60157796       0.52538211       0.00313258      -0.53613762
O        5.64192999       6.73750999       8.44190997      -1.86507041      -4.04246691      -0.72308578
O       10.36580005       3.14640996       8.71130002      -0.40256708       1.30217200       2.79042718
O        1.15097996       1.80970996       2.62467002      -2.82276573      -1.78425157      -1.53971681
O        3.07146997       0.95100605       4.38504004      -1.20383706       0.05931778      -0.66540205
O        3.07192998       6.79806002       2.85603996      -0.17444213      -1.56405320      -2.65834190
O        2.27416999       5.89256005       8.75812996       2.73293791      -0.27186758      -1.20448981
O       10.14049998       4.95056001       0.47935404      -1.74561325      -2.41223441      -2.38580222
O        0.05668536       6.63125999       5.47767996      -2.64751146      -0.70593304      -0.15312444
O        4.21613995       3.89125003       9.73212004       1.32465312       2.75334721      -0.74299762
O        7.48011001       4.12361005      10.79090005      -0.69734791       0.51727922      -0.06170130
O        6.94367006       1.92726995       7.76644002      -3.32172691       2.62598108      -0.28799592
O        2.24643001       9.01955000       8.42674000      -0.26308396       0.22947916      -0.83960707
O        4.69530995       8.99016003       1.81416001       0.69639395      -0.98588022       0.40222087
O        0.26330795       0.64213704       4.62992002      -1.58865305      -6.84428353      -0.74227563
O        5.76263005       1.85485002       4.93919996       0.30224719       2.58647470       1.11926585
O       10.55059996       8.47438001       7.71653996       0.40671917      -0.18322482      -1.63302700
O        0.88800404       8.57956998       2.55927998      -3.32345630       3.64124146       6.72347022
O        1.32579996       6.26888002       0.88090005       0.15517991      -2.84441863      -1.12559828
O       10.61910001       2.96332004       5.50139996       0.48066589      -2.32963066      -0.18885843
O        1.63102003       3.42000000      10.76650758      -0.40119908       2.29376367       2.08892763
O        7.01146999       7.97209997      10.04330002       1.32957950      -0.44213837       0.14674836
O        8.12160004       1.26413001       6.08659995       1.12189991      -0.41919304      -3.49195294
O        4.77793995       4.29564999       6.45561997       2.07373757       0.39202707      -0.20677189
O        1.11488000       5.01334998       6.62416004       1.97939456       0.03712649       4.63397026
O        5.40424001       5.82982002       0.65514598       1.63620421       2.35562229      -7.47586378
O        5.20614996       1.89516002       1.41254000      -0.48645501      -0.51594382      -0.29026008
O        6.94972003      10.07170003       5.11033004       0.73475901       0.09657120      -0.80804778
O        1.03669000       4.09953999       3.10812000      -1.82723460       0.98636716       0.69024696
O        2.44394999       3.67168003       5.02335000      -0.35238155      -0.99842778       2.49519701
O        3.93122003       3.91684002       2.42350995       0.26241668      -0.49501951       0.61990469
O        8.11811996       7.95588003       6.72149005       0.41831880       0.42482313       1.02658651
O       10.29649998       6.47937997       2.26422004      -3.48526184       2.83088010       1.34891263
O        9.83849004       0.93843199      10.74230002       0.27338236       1.22745912       0.25271614
O        2.32173995       1.90870995       7.47207999       0.66039507       4.35446602       0.04606487
O        4.07979997       1.25348999      10.24799995       0.43042739      -0.93541488      -1.82280495
O        6.47750998       4.38303999       2.84791999       1.86502673       1.90195856      -0.90441306
O        7.06674995       5.70127005       6.37125998      -0.51216293      -2.35405315      -0.30836682
O        5.57157000       8.64952002       6.47662001      -3.36875557      -2.25961666      -1.67652078
O        9.13453004       2.84000997       2.22719000       0.01964539       1.18978228      -1.12272621
O        9.89331000       0.27558539       7.81426004       0.32337407      -1.22319582      -0.26816190
O        1.10178997       0.37778535       9.84990998       0.97932210      -1.83737242      -0.72354554
O        7.87405005       6.68681001       1.17833000       2.00986541      -1.17382644       1.08516640
O        9.21084000       9.09577001      10.50990000       0.56837633       1.10897091       0.47736190
O        9.83673000       9.41392000       5.04405004       1.22015378      -1.01361598      -3.45961514
O        8.49500999       3.86102999       7.20074999      -0.77159348       1.62954163      -1.23456145
O        3.48692002       6.77564005       6.88469995      -0.62825240       0.83456178      -1.61490198
O        1.99410996      10.78050003       6.70075001      -0.85428414      -1.70021184      -3.19862208
96
Lattice="10.90426453 0.0 0.0 0.0 10.90426453 0.0 0.0 0.0 10.90426453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.71831416 stress="0.015731746864097045 -0.01917660236775813 -0.007559503205053883 -0.01917660236775813 0.04864081654810776 -0.005251805931232822 -0.007559503205053883 -0.005251805931232822 0.0052457768331455115" free_energy=-2706.71831416 pbc="T T T" config_type=wetmd 
Hf       8.74645005       9.82966998       6.67407996      -2.12341843       1.82696360       3.12981540
Hf       9.72414003       2.34115999       7.25964998       0.00936422       0.15852927      -2.55620701
Hf       5.94360001       8.99361003       8.53074995       0.80970006      -2.40900100       2.85081934
Hf       8.49979002       5.03379997       2.48108002      -1.06500007      -0.70689584      -0.31528702
Hf       0.68354603       0.58682804       0.90669897      -0.57162237       2.95471141       2.43086587
Hf       4.46365000       2.11324003       3.41369004       1.13816782       2.17117988      -3.04779439
Hf       6.81606995       3.68429005       6.04813995      -1.31428011      -1.71171349      -0.24432265
Hf       8.56262999       6.29291005       6.02822997       0.05537623       0.53568117       1.24660840
Hf       5.86067002       8.93431002       4.05697000       0.10937768       2.01968169      -3.64646044
Hf       0.73068201       4.79994995       4.98692003       0.44823413      -2.39548558       0.75352201
Hf       3.32919005       4.33055004       7.11450996      -0.99591707      -4.69327635       1.92627370
Hf       6.51859005       7.89827001       0.81295501      -0.97728784      -0.45912773       5.82145341
Hf       2.38691003       7.97548997       1.27679004       2.26943444      -2.02950097      -2.28711801
Hf       8.45324996      10.65180006       0.38160204      -3.01232657       1.41912541      -0.14793592
Hf       9.31456997       8.31213995       3.30312003      -0.22289544      -0.57656491       1.02393949
Hf       5.11566003       5.71482995       2.61140005      -3.46094405      -2.16364310      -2.50612269
Hf       0.62399098       4.68349000       9.35579005       0.33871256       0.28213364      -0.96712151
Hf       4.34398998       5.94228997       9.57931003      -0.10678340      -1.22218664       6.40593720
Hf       1.60379999       9.61216000       4.24427005      -2.56482844      -1.54213639      -2.14101026
Hf       9.75955000       1.98115995       3.72373001       2.75252487      -0.60486965      -2.49063613
Hf       3.14227995       0.40594102       8.81339002      -1.04593133       0.83283033      -2.07774855
Hf       0.08913549       9.74986995       9.26360006      -1.18946358      -0.24347491       0.43840807
Hf       5.85631998       0.50974100       6.40546005       0.44470344       1.53776701       0.70735160
Hf       1.84336995       1.39778005       5.45789997       0.37830430       3.75043784       3.55602562
Hf       1.77377000       4.60121002       1.57816003       3.48316931      -0.72237190       0.21914595
Hf       5.09100003       6.45238001       6.12857995      -1.50532602      -0.46895876       5.81576225
Hf       9.14091999       3.07019000      10.55570001      -0.88670581      -1.34893686       2.94542893
Hf       4.71834996       0.02573548       0.71074105       1.18853227       1.00459753       1.35709764
Hf       3.09661005       9.06128997       6.49280005       1.57663527       1.77753568       1.42557755
Hf       5.78133005       2.63820001      10.32279997       3.25239008       2.84285705       1.11040168
Hf       1.20078001       6.83147004       7.22352001      -1.73730603      -0.13046282       0.73234573
Hf      10.04880001       7.00991004       0.17636895      -0.31257726      -0.24665975      -1.91597731
O        7.59161003       8.89482001       2.82079998      -1.56544031       0.87974580      -0.85545722
O        0.04773549       6.39654996       8.73292003      -1.55408701      -0.18600327       1.87927737
O        5.41786998      10.71059999       2.60023005      -0.59231050      -0.08229123       2.32808808
O        2.99102995      10.37949996       1.47313997      -2.65109200      -1.52491437      -0.83678196
O        9.21602998       4.72325001       4.25078000       0.68341498      -1.05643125       0.63668592
O        7.16151999      10.52630004       7.86464006      -2.15422439       0.10817615      -0.56939577
O        0.63385203       8.62782004       0.05403543       0.98290444      -0.12396059      -0.13796062
O        1.38254996       8.09356996       5.49595999       1.86792331       0.68554142       0.74871743
O        9.51493005      10.80599999       1.95875005       1.11313395      -1.12766407       1.67152974
O        3.51501999       9.45382004       4.52997999       1.58233802      -0.06471118      -1.29051658
O        4.55076002      10.05560002       9.36607997       2.35837618      -0.65698015       1.08271460
O        3.91478003       0.15893543       6.80227998       3.83619664      -2.73467284      -0.29399764
O        5.03033002       6.59988004       4.38890999       0.77614992       3.53393436      -3.88125418
O        7.92458003       7.05348000       4.27935005       1.08389555      -0.67866398       0.62628037
O        3.79612004       7.46994003      10.70220000      -3.82664858       2.07807682       2.13732407
O        7.19436996       1.31720004       0.00803546      -0.53292289       1.06196370      -0.60880955
O        6.41345005       9.96796997       0.38288002       1.57622253      -2.68840441      -0.36177614
O        4.90184997       6.96215002       8.27074006       0.95015162       3.20718695      -5.36533185
O       10.39179997       2.93305001       8.92960003       0.81066863       1.56794006       0.50364815
O        0.04313553       1.95143002       2.08527997      -0.30423483       0.26337971       2.70170392
O        2.69928995       1.56418000       3.81020998       1.94268038      -0.44934881      -1.34254813
O        3.02942005       6.24881004       2.28195005      -2.16996187      -0.12248075      -1.31402430
O        2.41072004       5.31091004       8.81804995       3.20563109       1.08497625       1.34031684
O        9.60815999       5.01203004      10.54690005       3.07977417       1.13534188       0.61172071
O       10.54359998       6.28335999       5.92196998       1.57824736      -0.21978416      -0.04813587
O        4.88206996       4.21882996       8.65733996      -0.78013570      -1.29161960       0.53845391
O        7.54226998       3.68709997      10.02709998      -2.69118159       0.25818745      -1.52016904
O        6.36074995       2.30176005       7.29417004       0.75394734      -0.88580684       0.99696603
O        2.80564000       9.15556998       8.32190995      -2.13244952       0.04319480       0.26907632
O        4.94006997       7.68660002       2.29236002       2.88203550       3.74516217      -0.14849016
O        0.50204597       0.48122504       4.16421999      -2.16770402      -0.42788730      -0.09428013
O        5.52638998       1.97501997       5.08165999      -0.07924204      -0.17016940      -2.17543784
O        0.32684595       8.59616998       7.84080998      -0.49694594       0.41218545      -0.28657322
O        0.85956605       8.37016001       2.69251000       0.66866716       2.41693777       1.90571695
O        1.36461996       6.03170995       0.26350602      -2.01826189      -0.90990127       0.34456925
O        0.33362797       2.72938005       5.59813001      -2.91791175       0.16322523      -0.81937803
O        1.64316002       2.72131002       0.47853103      -0.32875081       2.18139635       0.03201666
O        6.24555000       7.56986006      10.06380002       0.98769458       1.76447666      -8.41320436
O        8.67430002       2.08164002       5.57318999      -0.39228910      -0.92533700      -1.73796972
O        4.92943002       4.42582998       5.73722001      -0.00547367      -0.13017699       1.91509029
O        1.07249995       4.54311003       7.24850996      -1.62118253       0.38246591      -0.58957032
O        5.56422004       5.81009005       0.43857704      -0.72634009      -2.35745558       2.83489630
O        4.79141006       2.09810001       1.12423000       0.60690895       0.05908598       2.89735060
O        7.02477997      10.39199996       5.04937998      -1.08734106      -1.23500898       1.07450097
O        0.56786204       4.86526998       2.95923998      -0.12333087      -0.93572011       2.11483756
O        2.56979003       4.10614998       5.38506002      -3.29408039      -2.16497734      -3.49539014
O        3.94795004       4.07628996       3.04506996       0.07286074      -2.17244715      -1.05530580
O        8.27422004       8.18797996       7.45881997      -0.69003097      -2.31143573      -0.64033365
O        9.95682003       6.69518004       2.01757005       2.43574352       0.35417028       3.82544753
O        9.69556999       1.06599000      10.53819997       2.37606087      -1.56023521       0.64435187
O        2.68814001       1.79711003       7.37157996      -1.53853507       3.35499277       1.07599264
O        4.50287002       1.37946001       9.92936996      -3.39609511      -1.98221920      -3.12662978
O        6.59389000       4.63509001       3.31609000       3.12918937      -0.13789303      -0.84602982
O        6.69566997       5.63790004       6.63939000       3.22135535       1.26642151      -0.23661095
O        5.42896997       8.69029003       6.66013995      -1.76668586      -0.00441447      -3.64247113
O        8.87658001       3.10558001       1.70854995      -0.79694748       2.18876236       2.62791252
O        9.78483001       0.23553004       7.92506996       0.91026502       1.03132803      -1.20959318
O        1.34220996       0.34874400      10.03200002       1.53676555      -1.18443906      -3.25956958
O        8.11261001       6.75561005       1.09325000      -2.53944960       0.09775218      -1.27392047
O        9.23716005       9.06122999      10.35059995       0.16917644      -0.47003480      -0.54550137
O        9.42225002       8.94045000       5.26712004       2.88557038      -1.74008192      -5.95033478
O        8.53792005       4.32987005       6.95328005       2.04579812      -1.50331136      -0.24225093
O        3.00896005       6.09487999       6.40043995       0.27872522       4.90936502       0.42599680
O        1.69079999      10.60979999       6.26930003      -0.60919827      -3.45725453      -1.12921717
96
Lattice="10.84220738 0.0 0.0 0.0 10.84220738 0.0 0.0 0.0 10.84220738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.64950627 stress="-0.016978992270163577 0.008677577483971737 -0.013867191270651702 0.008677577483971737 -0.007986516001969115 0.004971500917310103 -0.013867191270651702 0.004971500917310103 0.02425807844493046" free_energy=-2704.64950627 pbc="T T T" config_type=wetmd 
Hf       9.08998003       9.68364000       6.58931998      -2.95325399       3.37778209       0.06695149
Hf       9.21909001       2.40279004       7.25292000       3.62246963      -0.29304085      -0.02190475
Hf       5.82207996       8.76911000       8.52609005      -1.34009747      -0.49624380       1.71328591
Hf       9.13469004       5.33042001       2.57098000       0.03981243      -4.41744123      -3.16403789
Hf       1.39131997       1.36985002       1.02473995      -3.09489290      -5.51744819      -0.04801947
Hf       4.88276999       2.04456004       2.50034996       0.72024877       0.60576416       3.58456963
Hf       6.46124001       4.18974997       5.27205001      -0.64774009      -2.03903181       1.50847950
Hf       8.49996998       6.19678003       6.33038997       1.89782403      -1.30585065      -2.47195316
Hf       5.36044002       8.87344001       3.91319995      -2.02139501       2.65939250       3.13382119
Hf       0.50447197       4.30496002       5.12368004      -1.53815737      -0.09883475      -0.36854680
Hf       3.32536995       3.59409005       8.03392995      -2.25503899       3.74633893       2.59910449
Hf       7.09959004       7.14226996       0.94731499      -0.23810919       4.89130525      -2.13801893
Hf       2.17580995       8.02950004       0.77734702       3.64436349       4.14118146       0.61015929
Hf       8.50000999      10.24570003       0.54790900       1.24620642       0.90125970      -2.74429151
Hf       8.77992000       8.86636005       3.35589998       0.31045690      -0.37289851      -1.11111895
Hf       4.66586003       5.70580000       2.80329002      -3.88779453       1.59109357      -1.38396548
Hf       0.18102496       3.97167003       9.32881998      -0.21069664       1.61477295      -0.24628608
Hf       4.42566003       6.38929004      10.41800005       3.34893425      -3.17255337      -2.91980570
Hf       1.11433996       9.42952002       4.02036997       0.51768866       3.74053707       2.74602858
Hf       9.94141999       1.45920000       3.46048998       1.28766719       1.15128230       0.29865963
Hf       3.01268004       0.77484301       9.13948999       3.03160177       0.39698021       4.18799567
Hf       0.26264597      10.24499995       9.08564998      -3.60993293      -0.10338420       2.60674178
Hf       6.70131999       0.95803002       5.99632996      -1.44826730      -2.81981270       2.02074039
Hf       2.94035005       1.86090996       5.48268006      -1.79157303      -5.22030754      -1.33252888
Hf       1.78696004       4.53441995       1.61685003       1.84786806       1.79249624      -2.92664864
Hf       4.44030005       6.04945005       6.59330005      -0.78127692       4.27230183       1.95165943
Hf       8.91824001       2.61495003       0.47984097      -1.07657871      -0.55824339      -2.31610152
Hf       4.68370001      10.27629999       0.92630605       3.11094982      -4.94910126      -2.04027716
Hf       3.16859000       9.72719998       6.30311997      -0.68439846       0.06592852       0.08158267
Hf       5.81263998       3.08940004       9.87838003       5.08926975      -5.00911262       0.80331743
Hf       0.76986796       7.24422997       7.31879996      -0.40762678      -1.58561052      -1.46528843
Hf      10.22349996       6.99588997      10.59450002       2.72449389       1.70433293      -0.63295591
O        7.00574000       8.40118999       3.08948005       1.14822839      -2.06816788      -3.96427757
O       10.69040000       6.09573001       8.79860004      -0.48661633       3.01391315       1.17256579
O        5.82039996      10.82209996       2.38339995      -1.89282545       1.13783914       1.37335692
O        3.26826003       0.60541899       1.19990004       0.59461816       2.57383209       1.31301510
O        9.80803004       3.90327998       3.59864995       2.37556335      -1.60884147       2.46903210
O        6.98483005      10.03170001       7.67876005      -0.02694782      -0.57505775       0.23041263
O        1.01867005       8.45454005      10.18340006      -1.81403931      -1.91130082      -2.41842530
O        1.78151996       8.49199998       5.52225997      -0.20680439      -2.62827110       2.31924462
O        8.72563004      10.77099999       2.57185995       0.05762978       0.47970391       1.41125827
O        3.74177002      10.00659998       4.53585003       1.27728892      -0.75154299      -3.03410982
O        4.66035002      10.46589995       9.84319002       0.52580265       1.63678611      -2.38099387
O        4.48894003       0.76104695       6.32390004      -0.33963408       0.76620070      -0.16207807
O        4.17897997       6.42692996       4.71274000       0.79591559      -0.34321571      -2.03708219
O        8.49461003       6.49265000       3.84804002      -0.86694416       1.79372084       3.33914681
O        4.16113001       8.21733001      10.31585442      -2.56397339       2.10074000       2.24227118
O        7.87324995       1.08891997      10.60909537      -0.28587122      -1.43005780       1.87146392
O        6.64001999       9.34375003       0.34153203       1.36640461      -0.66927168       0.76252756
O        4.65320999       6.53999000       8.42680004       1.56811941      -0.05650631       1.17477266
O        9.61804996       2.39196995       9.30266999       2.15899362       2.09251435       0.25012492
O       10.65469997       2.43166002       1.62492997      -0.48382515       1.61208625       3.42549517
O        3.23183000       1.98035997       3.60772998      -0.57093670      -1.32028633       1.29598463
O        3.24698003       6.31564001       1.27271999       0.89452416      -3.13110811      -1.13460042
O        1.99991996       4.47061995       9.36300004       2.10926044       1.44015750      -2.23583287
O       10.24420001       4.75478998       0.25661000       3.26288501      -2.06832873      -0.11210357
O       10.70169996       6.13252001       5.61232000      -0.63764723       1.65323346       2.28501958
O        4.55460001       4.31663003       9.68769997      -2.77186520       3.58475725       0.29047227
O        7.59353998       3.59557998      10.46230001      -1.59078777       2.43099950      -2.02689037
O        7.44819997       1.94979004       7.63238002      -4.02511488       0.02947646      -1.18185222
O        2.36669005      10.30330002       8.13049997      -1.95881421      -3.03382899      -2.21693457
O        4.69470995       7.73310998       2.50683002       0.91035220       0.52204990      -1.41537707
O        0.47814395       0.28787101       2.69031996       0.34538469       0.52856687       3.67248196
O        6.34454002       2.11038005       4.41263995      -0.44954423       0.98364807       1.47162748
O       10.56719999       9.15090001       7.58009998       4.75418482      -3.76166349      -0.16075211
O        2.05969999       8.76328004       2.60509999       0.83743855      -0.39511195      -2.58621045
O        1.10601000       6.70026005       1.20099001      -6.63769539      -4.96287699      -0.52645479
O       10.82359944       2.44634004       5.47107998      -1.80612274      -1.42436334      -1.60969044
O        1.84296004       2.90468005       0.02285971      -0.23670049      -0.87636998       1.78424855
O        6.49497999       7.22499004       9.84857003       0.53157542       0.55445993       0.16142237
O        8.63303000       0.77269799       5.65074999      -0.45364746       0.08558359      -2.70102292
O        4.96604996       4.09232005       6.95222005       1.07886532       0.71762769      -3.67088510
O       10.59226241       4.27978995       7.43546005      -0.70640838      -2.86436145      -1.47273432
O        5.91274001       5.74344002       0.89398499      -2.78019067      -1.48853942       2.11393592
O        5.69818996       2.42256005       0.89254396      -1.18749739      -0.15195690      -2.07513605
O        6.73236003       9.31356001       5.28330997       1.13765675       2.00915613      -0.38245202
O        1.31882995       5.04607998       3.27694995      -0.99485246      -0.62676055       2.28425252
O        2.25733999       3.61840999       5.65607005       2.09391604       2.23546475       1.95634666
O        3.68109995       3.87112005       2.33776000      -1.57164542       1.91752493      -2.27809855
O        8.54351001       7.85832999       7.07113998      -0.00140647      -0.24418885       0.92400817
O        9.61113003       8.28021004       1.63582996      -1.30420566       0.65774450       1.22557644
O       10.35379998       0.43496605       0.44479267      -0.77375854      -0.22557780      -2.32316161
O        2.15653998       2.10215005       8.02698996      -2.76732774      -0.34040159      -1.45694918
O        4.44399995       2.14906005       8.47473995       2.44670395      -1.43690743       2.84331775
O        5.64384004       4.34365001       3.56171999       2.46397025      -1.04202912       1.56200210
O        6.55407002       6.26188001       6.30624003      -0.86600869      -2.07492581      -1.56755574
O        4.35761997       8.29353999       6.81129998       2.64887806       0.67147272       0.92956977
O        7.78479998       3.91915005       2.26262003       2.06407144       0.84021926      -0.79913896
O        9.79495000       0.53498899       7.61373001       1.69686757      -1.81702621       1.96494678
O        1.63750996      10.53665836      10.48490005       2.53513882       4.37451906       0.03262060
O        8.71365005       6.15600997       0.57658501      -3.44163999       1.70379009       1.35254324
O        9.45106001       9.02370997       9.80063999      -0.50538573       0.22369541       1.72217368
O       10.08580002       9.08549006       4.85147005      -0.79027144       0.34912243      -0.42781291
O        8.16817003       4.10836999       6.31831001      -0.44718190       0.58135434      -1.54360174
O        2.49075005       6.59723003       7.63393002      -1.48741157      -0.76070083      -2.12683357
O        1.53010999       0.08969259       5.64444004       1.59828698       2.09375264      -1.77953757
96
Lattice="10.83458478 0.0 0.0 0.0 10.83458478 0.0 0.0 0.0 10.83458478" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.91971681 stress="0.013719492161247746 -0.002859917071884414 -0.007374639940820188 -0.002859917071884414 -0.004684004779855542 -0.0023499285291780484 -0.007374639940820188 -0.0023499285291780484 0.010958024023115243" free_energy=-2706.91971681 pbc="T T T" config_type=wetmd 
Hf       9.04392998       9.69332997       6.72975997      -0.51377277      -0.75210956       0.20086905
Hf       9.16265006       2.36332002       7.44520000      -1.14681891      -3.07032035      -0.29237985
Hf       5.86731998       8.76270003       8.49686005      -0.13810480      -1.25627590       0.20797326
Hf       9.23609998       5.17910000       2.58044998       1.14107489       0.88289429       0.73507278
Hf       1.54976005       1.33219996       0.98353500      -4.14965514       1.85711264       4.98411702
Hf       4.99915998       1.96138001       2.42419002      -0.54420699       2.61456313       2.21221157
Hf       6.28063003       4.28107003       5.27074000       3.38710691      -5.06725904      -0.70024765
Hf       8.52855002       6.14515004       6.32476005       0.26347792       0.03240345      -3.65406798
Hf       5.25808998       8.91151001       3.97268004       1.86311853      -0.59276249      -0.70534413
Hf       0.46193404       4.27263996       5.16030005      -0.77536680      -0.97173567       0.55276958
Hf       3.27263996       3.67026002       8.07641001      -1.18040397      -1.08199629       0.97759353
Hf       7.17203000       7.28413003       0.94318603      -4.81220321       3.46060673       1.81775372
Hf       2.04210005       8.17841005       0.76409999      -0.61022311      -4.95447831      -4.53010483
Hf       8.56948005      10.27909995       0.54425402      -0.88101562       2.53030967      -0.64775738
Hf       8.69571000       8.90492995       3.46502004      -3.08112031       0.19308167      -1.50331960
Hf       4.50599005       5.69571998       2.80806001       1.33806704      -1.97585694      -1.94601044
Hf       0.06701527       4.01668005       9.19558004       5.56620102       4.19603980       1.04846363
Hf       4.36681005       6.43577001      10.38840000       3.85081577      -2.52545847      -2.27796853
Hf       1.18725001       9.37452004       3.97970995       0.63419112       2.48433887       2.81107056
Hf       9.92353001       1.40479005       3.55791003       1.82280362       1.25993477      -2.09053891
Hf       3.14681999       0.69914904       9.32875995       1.92718720       5.15079517      -9.97250507
Hf       0.16449803      10.26540005       9.15633999       0.49185103      -1.26414701       0.15284677
Hf       6.77964001       0.76856005       5.98747997      -3.77019587       2.05136554       0.45317217
Hf       2.98599997       1.85310003       5.48681001      -0.64706875      -0.10698967       2.65421546
Hf       1.93553996       4.46719996       1.65400002      -4.28701046      -0.18404122      -0.13694946
Hf       4.35235000       6.03332998       6.59830005      -2.03938297       5.31500372       0.72164898
Hf       8.82607996       2.64515000       0.45871801      -0.45500943       1.90940920      -4.03523145
Hf       4.78852005      10.11869999       0.78767204       3.36392293      -1.86713797       1.55523221
Hf       3.10016995       9.85933000       6.31858000       1.15870246      -0.83025326       0.43345736
Hf       5.93922002       2.86907996       9.90050001       2.44868162       2.11618648      -4.07282214
Hf       0.88602905       7.28356002       7.28380001       2.32760385      -4.50030181      -2.64085540
Hf      10.28430001       7.02588001      10.41590002      -5.31991378       1.93480501       2.60775317
O        6.89447004       8.14677002       3.05699001      -0.00942592      -0.66414083      -1.35719415
O       10.67280005       6.51523996       8.71854996      -1.48875543      -4.42597658      -2.09222429
O        5.76574000       0.18182405       2.39783999      -1.06744899      -0.70314615      -0.72521745
O        3.63336002       1.16025997       1.12755004      -0.59706279      -1.36443185      -0.34830671
O        9.98995999       3.69710996       3.69599996      -2.45738444       3.55411843       0.43043455
O        7.10035001       9.98022002       7.74352000       0.85293320       0.51119468      -0.88924048
O        0.81931401       8.35627005       9.89407001       1.59092212       1.92363144       2.08166166
O        1.92600996       8.37426001       5.64949997       0.52888281       0.40332840      -1.22758557
O        8.78375997      10.74149999       2.82988000      -1.37250573       0.24941230      -1.66331663
O        3.78863002      10.01439999       4.25287995      -1.39897519       0.18905209       0.75779002
O        4.80754005       0.09401527       9.78944996       3.13314970      -3.63674593       1.05742900
O        4.66609000       0.64755399       6.56582003      -2.03584682      -0.11703190      -2.65282529
O        4.06140001       6.51499997       4.52512999       0.70961874       1.36893690       0.41906333
O        8.50364001       6.43817995       4.10119999       1.24575320      -0.58989810      -0.08612826
O        3.55957997       8.51356005      10.37349996       1.19225031      -0.46043435       0.43069207
O        7.81227996       1.13573004      10.46690004      -1.13416003       2.11966636       1.73574417
O        6.73354005       9.42964998       0.20561398      -1.65571650       0.75762741       0.90064855
O        4.97638005       6.59855997       8.36045003      -0.24000862       0.28931489       0.04921760
O        9.96420997       2.46456001       9.35248997      -3.08656157      -3.10836122      -1.03948794
O        0.29649296       2.59127005       2.24942004       1.51162985      -1.85510975      -2.74619092
O        3.17718001       2.22835003       3.69013996       1.64447894       0.00356667      -1.30182610
O        2.99091996       6.09312995       1.05635999      -1.00395095       3.27305894      -0.38514580
O        1.96940995       4.60535002       9.06900999      -2.44264695      -2.21956536       2.61147276
O       10.60919996       4.46146001       0.26127005      -1.59872826       0.55531688       0.42251807
O       10.51100005       6.43358999       5.91231005       0.09693226      -2.22074662       0.05998037
O        4.38713996       4.42244998       9.75304001       1.70752452       0.53981603       0.51752091
O        7.81920997       3.89808002      10.02029997      -0.38814832      -2.29219607       0.16818401
O        7.24865998       1.86710005       7.65198000       1.48743970       0.84140366      -1.09972947
O        2.24027999      10.29329998       7.97296996       1.17124588       0.91206695       2.86104755
O        4.57727002       8.41338001       1.96061996       0.39821904       0.70882865       0.59510019
O        0.59259101       0.13508799       2.97125995       0.36538015      -0.33949359      -0.12080492
O        6.48954000       2.21310002       4.59149995      -0.57788110      -1.43975771       0.81836592
O        0.45427399       9.01278998       7.44200997      -5.89099711       5.73173890       1.56287743
O        2.11837000       8.74172004       2.43116002      -0.92178549       1.47583973       3.37212681
O        0.39073305       6.62703998       1.09733996       3.69765576       0.89224754       2.64995166
O       10.54120004       2.10053996       5.09092003       2.07750455       0.97617027       5.66214876
O        1.33399005       2.69587005      10.58569996       2.21544329      -0.16378830       0.87574261
O        6.33326000       7.33898997      10.03069998      -1.04717645      -0.04106599      -0.38527613
O        8.66103002       0.22548905       5.34548997       2.96013190       2.15838374       2.32423256
O        4.90676004       4.21687999       6.61034995      -1.97037416      -2.05866473       1.29392030
O       10.28269996       3.86060005       7.15069995       1.89642988       2.32368040       0.58480181
O        5.68551001       5.78816001       1.21519999      -0.01563436       2.98407850      -0.97384074
O        5.81811005       2.73393997       0.84909102      -0.25161949      -1.43591605       3.54100661
O        6.93673998       9.91225998       5.07416001      -3.67095714      -5.02560093      -2.67252483
O        1.35245998       5.02039999       3.54920000       1.19451880      -0.29574765      -1.61160478
O        2.29239997       3.91992005       6.24824004      -0.59799429      -1.09030933      -3.11865118
O        3.78816002       4.08358003       1.74736001      -1.23815248      -1.72093469       2.00356146
O        8.15270998       7.79428003       7.25822995       0.63268779       0.17933229      -0.32234441
O        9.08744005       8.65655999       1.44065004       0.23625020      -3.32514749       2.96765805
O       10.14320002       0.68936400       0.30050999       2.04362151       0.22122097       0.60712945
O        2.03652999       2.02888998       7.84272005       2.29279770       0.17093572       1.25331125
O        4.71329000       2.14439998       8.55428996      -2.45562435       1.23880448       1.19573860
O        5.80766996       4.28987995       3.44281001      -2.70109917       1.60263993      -1.51139998
O        6.30431995       6.07651999       5.77955995       0.82802795       3.31400344       1.23593326
O        4.45877000       8.53184005       7.04325001       1.14447252       0.96118701      -0.66872184
O        7.85999005       4.25276001       1.89198005       1.05663177      -3.39722193      -0.09647076
O        9.78034999       0.32555500       7.86337997      -0.00895516       0.27671185      -0.47881367
O        1.83475004       0.12871519      10.36600004      -5.38608012      -4.97180871       3.08980899
O        8.52667997       6.19226998       0.65237397       4.37897071      -0.89481768      -1.19018140
O        9.33345003       9.29174998       9.90467003       1.33060693      -0.89674204      -2.06105308
O       10.16400004       8.96457998       4.68339998       1.18408488      -0.21427456       1.14895936
O        8.14004001       4.18227996       6.06783001      -0.53617981       0.01772997       0.67955388
O        2.35003997       6.12405998       7.77674999       3.66810842       2.36178150      -3.73354841
O        1.71249995       0.39856699       5.42620004       1.54019917      -1.10547704      -0.32579638
96
Lattice="10.78937026 0.0 0.0 0.0 10.78937026 0.0 0.0 0.0 10.78937026" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.8645979 stress="0.005420416043559334 -0.01346359523036176 0.0045311049579384805 -0.01346359523036176 -0.02839811247356831 -0.010736125266520928 0.0045311049579384805 -0.010736125266520928 -0.007303495231479039" free_energy=-2696.8645979 pbc="T T T" config_type=wetmd 
Hf       9.25843997       9.61294005       6.91039000      -0.13250070      -2.28791507       4.72858305
Hf       8.94539999       2.23431998       7.51336000       1.09560223       1.23736812      -0.37814547
Hf       6.15749997       8.45813002       7.81026998       5.99502436       4.61661110       3.33556965
Hf       9.76721003       5.29934000       2.39601002      -3.95315505      -3.34738950      -1.72802646
Hf       1.69218002       0.57035503       1.45622998      -1.46942949       4.39823083       1.66652723
Hf       5.60629996       2.56525003       2.33425005      -2.79239785      -1.80681690      -1.84980252
Hf       6.13177002       3.64203005       5.28882997       1.11063165      -0.38002012      -2.53338866
Hf       8.24164001       5.83072998       5.71315001       0.27917499       0.04767036       2.47701426
Hf       4.74632004       8.78784001       3.59265001      -1.62034538       1.45751436      -0.77087768
Hf       0.12129302       4.11979998       5.82332998       1.63013253       4.06609337      -4.53058436
Hf       3.45248002       3.81692002       8.34213004      -0.03086337       1.53406076      -2.84475560
Hf       7.01498000       7.39249995       1.62624002       0.34551523      -4.52198113       1.45051497
Hf       1.78150003       7.71522998       0.79663197       0.10045507      -0.14984153       0.98235415
Hf       9.05091000      10.64610005       1.19444004      -5.79858612      -7.40736357      -1.97133110
Hf       8.26078995       9.26981003       3.95688005       0.82229826      -0.70243545      -1.83479101
Hf       3.82749997       5.92142003       2.52332998       2.58750787      -0.94077978      -1.18738731
Hf       0.03732971       4.83910000       9.17902999      -4.49790393      -3.33148864       0.80293485
Hf       4.66975997       6.65926999       9.85982998       1.78962825      -5.21124109       0.92991570
Hf       1.33278998       9.54058999       4.37018005       0.81899465       0.18263178       0.32256756
Hf       9.80811998       1.41067995       4.30639998       0.23365315       2.59810184      -1.46820890
Hf       3.27781996       1.03216003       9.62795001       3.16047091       0.59714623       1.00826880
Hf       0.41624905      10.77450003       9.31138999       1.13796780      -1.28618976       2.69491015
Hf       6.33549998       0.59990700       5.67967998       1.00461613      -1.35950531       2.92745732
Hf       3.16050002       2.23659999       5.59215003       1.95213196      -2.20327870      -0.16389409
Hf       1.78397997       4.18667001       0.95296196       0.40468099      -3.45778406       1.71520370
Hf       4.53518998       6.80751001       6.25625001      -5.69985172      -5.98456845      -1.44554704
Hf       9.17208002       2.75205999       0.13612970      -4.29343980       1.90102364       1.82464724
Hf       4.90053003       9.54358005       0.33524796       1.99335234      -0.84364340      -1.14373934
Hf       3.27611999      10.03219998       6.95769998      -2.62680320       0.66020653       0.87355320
Hf       6.55042996       2.06630003       9.33513999       0.11594763      -1.77635340       2.19629951
Hf       0.97882699       7.03070000       7.37032996       5.09389786       2.49504486      -0.83516821
Hf       9.29669002       7.43662999      10.09560005       4.15462172       0.72869436       0.22507714
O        7.04539998       7.85612998       3.54816997      -2.70178459      -1.17913236       1.55864749
O        8.83803000       6.14549000       8.99241003       0.08557618      -4.04841320      -2.44330795
O        4.93270005       0.05272970       1.55018996       2.09954538       1.18793515       3.71722637
O        3.08476997      10.72110570       0.40227703       0.81231912      -2.37119093      -0.65015369
O       10.09220000       3.79721000       3.95336002       2.52301670      -0.69262449      -0.75565207
O        7.49010998      10.22189999       7.44392004      -3.31060970      -1.87481774      -0.05668328
O        0.71142496       6.56284000       9.25621995       0.41209023       3.06812228       1.80409215
O        1.62283004       8.65539002       6.38589001       2.98373345       1.87802730      -1.67464209
O        8.66498005       0.23407895       3.18132998      -0.28117195       1.46943626      -0.65150215
O        2.97881997       9.94613005       3.65154001       2.51304576      -0.00223155       0.85522936
O        5.24341999      10.58480002       9.25991995      -1.88317696       0.26143071      -0.03494944
O        4.58967996       0.99725696       6.41576998      -2.26101390      -3.01670054       1.58175757
O        3.95529003       6.96444000       4.23225996       2.25293355       0.74787219       2.93025567
O        8.65050999       5.90754997       3.91507998       0.62200654       1.72783819      -0.19078836
O        3.53038002       8.01618004      10.21910004      -3.47540399       2.56591178       2.63843604
O        8.17192999       0.92725100      10.05710002       0.98544922       1.31709215      -0.98359506
O        6.90514000       9.04346004       0.97015396      -0.42347547       5.08999032      -1.55542016
O        4.34418996       7.78663004       7.92358005      -0.52673658       0.41122086       1.03550171
O       10.24610000       2.89603001       9.30919004      -0.99670108      -2.92299220      -1.95130716
O        1.12428000       2.53315004       1.82236003       1.56767753       0.54494382       0.41075550
O        4.11429999       2.01920000       3.99482001      -1.05424243       0.74521160       0.15272567
O        2.69645999       5.86997005       0.68273905       5.97599918       2.39376695      -0.16035273
O        1.95260995       4.55661001       9.39601005       1.17938991      -2.11098148       0.87603586
O       10.53579999       4.40455002       0.35913897      -2.02457866      -3.76515087      -0.83444402
O       10.49370429       6.85847996       6.15310999      -4.32222140      -5.03007730      -4.01538572
O        4.62066002       5.40825999       8.15771004       0.73153995       1.28352891       2.06178923
O        7.70159006       3.51331998       9.34145997       1.11630122      -0.74626556      -0.00103645
O        6.98355002       2.19025997       7.10064997      -0.04039974      -0.48366501       1.75797980
O        2.18132000       9.88300004       8.93074997      -0.38481877       2.77281893      -2.12771080
O        4.84101004       7.78628996       1.87780002       0.19606163       2.58181949       0.23886933
O        0.73446599       0.25441799       3.15089004      -2.95491036      -0.11770626       5.27165142
O        6.53357006       1.71963001       4.27577996       0.61650012       4.52158575      -1.70510678
O       10.47019997       8.28384997       8.06713004      -2.66298341       5.34421006       1.32137843
O        2.48381996       7.93993998       2.63019999      -2.00356925      -1.95289204      -1.85103742
O        0.51942974       6.15701995       0.93371696      -0.26755872       4.42213913       3.83481242
O       10.36500005       2.38839003       5.95729004      -2.22560144      -7.12472493      -0.31374425
O        1.39372996       1.59742000      10.34479998      -0.07390181      -3.67897256      -0.85496239
O        6.07886996       7.95251995       9.78221999       1.54508233       0.25824148      -2.60349791
O        8.45852998       0.67372205       5.70453998       3.02160568       0.07119497      -0.91425291
O        4.79673003       3.37940998       6.56855998      -3.89432554       0.16744312       0.00279569
O        9.72319997       4.09103001       7.25878998      -0.14182952       3.39567829       3.91199760
O        5.94064000       5.90672998       0.91336001      -2.70635142      -0.11396642      -1.90380129
O        6.96618000       2.07203005       0.97672598       0.30871946       0.07407241      -1.35350654
O        6.15142006      10.01539996       4.34143004       1.29135750      -1.30261967      -0.83426813
O        2.69860999       4.52157002       2.83301997      -2.90347881       0.08018747       0.17535295
O        1.64597001       3.22638002       6.37754001       2.37095509       1.17414361      -0.32298840
O        4.03557999       2.98140003       1.24908000      -0.37221401      -0.23978143      -0.85761824
O        7.95131003       7.58365005       7.24015998      -2.65288704       1.14585249      -2.27963977
O        9.18138995       8.66972003       2.33310001      -0.34069224       1.89867452       1.39255015
O       10.07229997       1.28859995       1.14684996       2.39660009       2.46230617      -0.74702041
O        2.57616995       2.02331000       8.22080002      -0.71705745      -0.68946218      -2.64433860
O        4.61699002       2.70132999       9.43335001       0.66736072      -0.71718514       0.51809935
O        5.41014997       4.23523998       3.26481996       0.92427273       2.13058614       2.99165143
O        6.09980004       5.57675996       6.01383001       1.73668951       1.64929119      -1.20260159
O        4.63932995       8.99877997       6.01513995       1.47152096      -1.56311557      -1.02585697
O        8.23329001       3.96414001       2.04488000       4.14179827       1.42610961      -1.53593688
O       10.14209997       0.37834502       7.84690000      -0.63980469       1.15548739      -1.32551289
O        0.88983001       9.57558995       1.13792003      -1.41348793      -0.44456492      -2.46363019
O        8.69043001       6.63521002       0.88340699       0.07021384      -1.63868416       2.21540173
O        9.14766000       9.32917001      10.32040003       1.85708595       3.83114760       0.02588147
O        9.92681999       9.28066996       5.19915002       0.76038678       0.17683872      -3.22095803
O        8.23428997       3.83078004       5.51238000      -2.97641268       1.75952013       0.38551264
O        2.57246003       5.68973999       6.67085001       0.43910998       1.84898241      -0.15310352
O        2.06623000       0.38227505       5.90704999       0.04642801      -0.73454330      -0.94182353
96
Lattice="10.76398209 0.0 0.0 0.0 10.76398209 0.0 0.0 0.0 10.76398209" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.1057991 stress="-0.010138262248446361 0.007942021999825702 -0.018620390125967317 0.007942021999825702 -0.024075606402707034 -0.006379280827913078 -0.018620390125967317 -0.006379280827913078 -0.02602167222311774" free_energy=-2706.1057991 pbc="T T T" config_type=wetmd 
Hf       9.30403995       9.84701998       6.78616995      -0.89656564       0.67715192       1.23204311
Hf       9.28427997       2.64758998       7.66195003       0.11361983       0.73619327      -2.54212878
Hf       6.45733998       8.67438994       7.46318998       0.08306257       0.73583719      -0.13539705
Hf       9.44221999       5.31861003       2.33132998       0.19634130      -3.49123363      -2.29114320
Hf       1.30178997       0.31560900       1.97308000       2.58281851       2.33803612      -2.30263033
Hf       5.35180001       2.71310001       1.93953997       2.55184523       0.36741532       0.53914353
Hf       6.09848001       3.77357000       5.00786000       1.75223085       2.91127269      -1.87696181
Hf       8.19223997       6.10456995       5.71522003       0.07464786      -2.53679159      -2.77744593
Hf       4.83615995       9.33930997       3.46649996      -0.67982254      -2.59815593       2.56107370
Hf       0.50921794       4.17508999       5.56352001      -2.95094664       1.13837700       0.69131773
Hf       3.62540002       3.94722995       7.92861003      -1.65478105      -1.63777007       1.31700560
Hf       6.84560004       6.87056000       2.13762997       1.37799288      -1.28256119      -1.31457488
Hf       1.80935004       7.31053001       1.05275997       0.25272719       0.23995171       0.27434453
Hf       8.86658999       9.82292998       1.13027000      -3.17611544       5.89288642      -4.14550456
Hf       8.23613000       9.44927997       4.02449995      -1.01042174      -1.68743624      -1.05345461
Hf       4.03080000       5.87630001       2.54369000      -2.32192569       0.11371486      -5.64269575
Hf      10.59109994       4.65601998       9.58390004       0.24422631       3.71953067      -0.78325356
Hf       5.08487995       6.57029000       9.96861003      -3.07989710       1.28707421      -1.81883467
Hf       1.27326003       9.62046001       4.67245001       2.13120089      -0.10129517      -3.03378899
Hf       9.49807999       1.94364999       3.94951999      -3.41541071       0.40581461      -4.44910938
Hf       3.21284995       1.52679002       9.91452996      -1.86644824      -0.65297081      -7.63752117
Hf       0.07559351       0.69541793       9.50253004       2.61968662      -3.41385972       2.26212234
Hf       6.50208994       0.93547400       5.67392003       0.37411636       2.54685041       1.73020508
Hf       3.04985000       1.77583003       5.60934002       5.86975349      -5.34733449       2.00898530
Hf       2.36666996       3.57531004       0.81467801      -6.83366529       3.74531250       3.95059052
Hf       4.25850999       6.42020004       6.16103005      -1.81265559       2.52320603       1.05098848
Hf       8.79193005       2.56988996       0.19105196      -0.85393958      -0.03590411       4.32277595
Hf       4.95595005       9.72311998       0.41549100       6.07418562      -6.92911230       1.75494237
Hf       3.36133004       9.58989999       7.22040997       0.36464869       4.51729772       0.15657820
Hf       6.69132000       1.38876004       9.21689001       1.54467695       2.30676057      -1.31428680
Hf       0.62564903       7.33075995       7.44307995      -3.20190443      -8.23392085       3.33932133
Hf       9.12940004       7.80585995       9.91645004      -3.84534920      -7.20992275       3.37512076
O        6.68141003       8.22305994       3.58074004       2.35850075       0.93444016       1.11541705
O        9.03244003       5.80156999       9.36246997       0.96446165      -1.21688478       0.06599038
O        5.77846004      10.49770001       2.34903996      -1.93921853       0.41462847      -1.47885860
O        3.89351004       0.28741791       0.39951800      -5.51451529       5.13482500       2.51998375
O       10.28129995       4.07839004       3.75637001       1.34707026      -0.62191321       1.71937669
O        7.31028998      10.60130000       7.35453995      -0.01359608      -4.06662405       1.00448392
O        0.61853501       6.64159998       9.36508002       0.60996373       0.81512785      -0.32292036
O        1.88079005       8.40565002       6.81092000      -0.09737031       3.67485012      -2.31501752
O        8.31624998       0.17969198       2.82557996      -0.15835568       2.66365706      -1.10592131
O        2.55132005      10.16849998       3.22821995       1.86484231      -1.25754976       0.34562118
O        5.78072995      10.57739998       9.74099002       0.07446218      -0.64529576      -2.57236527
O        4.55022995       0.38548102       6.28554005      -0.50654050       1.12410078       2.57430360
O        4.10932002       6.17355997       4.29751996      -0.68052620      -0.26803634       6.50341883
O        7.69945002       5.57415999       3.62867001       2.12639703       2.83209722       0.02982705
O        3.99137002       8.29753002      10.33150004       1.07918489      -0.85138909       0.12034410
O        8.41326005       0.61577598       9.95913999      -2.03671952       1.09169109      -1.48221623
O        7.31148004       8.63947998       0.46857304       0.71468320       1.20112438       1.70806054
O        4.52543996       8.19039998       7.86383002       2.43731613      -0.62330456       0.92642053
O       10.23200005       2.52245998       9.40225999       1.70024712       1.28565712      -0.89932786
O        2.19807005       2.08381996       2.47097004       0.71688584      -0.20478905      -2.18277533
O        4.84342995       2.33488995       4.30871999       0.18646064      -1.19048335      -1.41070619
O        3.34326001       6.07342997       0.41370504      -1.05645670      -1.07363310      -1.53847830
O        2.26376005       3.65299004       9.33917003      -0.27022821       1.59507406       1.90768408
O       10.28379999       4.01342004       0.69640295       0.16236933       0.45330176      -0.41235582
O       10.39040001       6.18849995       6.03093000      -0.15387846       0.77554885      -0.93540832
O        4.72360002       5.50354999       8.13127999       1.28011875       1.88046943       2.06019686
O        8.06492004       3.04664998       9.22472996      -1.42383759       1.94749800      -0.96868183
O        7.61093004       2.05312001       7.12198003      -3.51890147      -0.84944232      -0.63729057
O        1.99508998      10.58099999       9.21878996      -0.64673118       0.43409309      -0.14705889
O        5.03325998       7.64242997       2.30237002       0.71987952       2.45456203      -2.55913379
O        0.61088903       0.70807304       3.70405997      -4.04265228      -1.34571460       1.41357328
O        7.39459004       2.30433004       4.38288996      -0.11371389      -0.58388966       0.43834750
O        9.45892999       8.20095998       8.19920997       2.86008013       2.05148648      -8.01625371
O        2.89918999       7.59191999       2.66445004      -3.65735266       0.36521979      -0.08735230
O        0.11249502       6.39259000       1.48728998       1.70921064       0.41795446       0.72673111
O       10.25189996       2.19861998       5.53277000       2.00066826       2.79837095       4.69036074
O        1.45196000       1.97753005      10.75350002       0.78914443      -2.93082924       0.57742728
O        7.00628003       7.68984004       8.94801005      -0.48309637      -0.38151045       0.12506402
O        8.65163995       0.09144261       5.25447004      -1.24971742       3.27278270       1.49837687
O        4.83572003       3.50488001       6.43696000       0.13864915      -0.22921154      -1.29578851
O       10.56680004       4.27015996       7.57127995       0.35559228      -1.64170106      -1.43371360
O        5.65111998       5.69495996       0.72719504       2.70874756       0.51943098       0.82296008
O        6.75036001       2.21875003       0.41626504      -2.95026150      -0.25455103       1.52929809
O        5.95274000      10.10189999       5.07562002       2.24579935      -5.12482284      -4.09659981
O        2.55163005       4.67115995       2.45775004      -1.21118046      -0.83451045      -0.49971898
O        2.22365001       3.31785001       5.51214998      -3.40032276       6.15149079      -0.08094501
O        3.98905997       2.91256004       0.51862803       5.67953655      -1.11685413       1.06451944
O        7.91646998       8.00746998       6.12463003      -0.73606338       3.50075041       0.93293539
O        9.43930994       8.99959998       2.57211003       2.82124403      -5.22730086       2.31336719
O       10.05950002       1.07319000       0.59872605       1.75887337      -2.38702458       4.55012308
O        2.73302005       1.60234004       7.71046997       0.68873674       1.81021474      -1.46688022
O        4.79368001       2.67512005       8.92527996       0.82070039      -1.58789563       1.06020149
O        5.46187002       4.57792998       2.84072004       2.17373320      -4.85163544       0.89978824
O        6.12822003       5.90193002       5.69295000       0.97043009      -0.22451979       1.45806733
O        3.98520000       8.48210002       5.69785999       0.44407161      -0.65669201      -2.94664630
O        8.24857004       3.47895001       2.11192999       1.27342174      -0.35673338      -0.97741866
O       10.27939999       0.59547598       7.55271003      -1.04168033      -0.48870994       0.18652711
O        1.37983002       9.15682000       1.08005000      -1.09370702       2.45370704       0.06363021
O        8.51240999       6.59748003       1.02863002      -1.12872194      -0.49269566       1.47397590
O        9.86129001       9.52830999      10.12980002       2.22225435       1.14410405       1.38487815
O       10.17480003       9.17251001       4.91310004      -0.14561349      -1.18593084       3.08640354
O        8.26415995       4.22956995       5.81741995      -0.34088963      -0.53183045       1.77695063
O        2.34041995       5.81829001       7.19920999       0.22790463      -0.16544158      -2.06111929
O        2.20922003       0.02857536       5.71821996      -1.22772529      -0.77332268       1.80849030
96
Lattice="10.7567051 0.0 0.0 0.0 10.7567051 0.0 0.0 0.0 10.7567051" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.40438788 stress="0.012561615585147352 -0.009042632867009315 -0.023313470266061696 -0.009042632867009315 0.0019226037254631248 -0.024434113731139524 -0.023313470266061696 -0.024434113731139524 -0.011689340480232778" free_energy=-2702.40438788 pbc="T T T" config_type=wetmd 
Hf       9.25834997       9.99137995       6.76714999      -1.48160646       4.74557391       1.71866924
Hf       9.40511004       2.79642998       7.56700998      -4.02066453       0.81923921       2.57490516
Hf       6.49638996       8.71220000       7.32932003       1.34132631      -1.36411237      -0.80398841
Hf       9.30234995       5.09723004       2.31687004       0.80060672       4.52677451      -4.40578874
Hf       1.32341001       0.30415702       1.97879002       0.44650253       3.01126521      -1.49929736
Hf       5.34477001       2.65460003       1.94820000       0.76941743      -5.32636357       1.73010293
Hf       6.20882999       3.92256999       4.75083004       0.15193126       1.96662071       5.91780446
Hf       8.25028998       6.24871004       5.69635001      -1.05090835      -0.10234302      -2.86855315
Hf       4.84280998       9.40961000       3.53970002       0.47386086      -0.86515572       1.02106019
Hf       0.55428699       4.15288997       5.41811998       1.72412600       2.33376572       1.48265656
Hf       3.60832995       4.04387001       7.87962995      -0.51542093      -3.04576912      -0.08364527
Hf       6.88300003       6.72037995       2.15043003       2.19876235       4.98214499       1.83186332
Hf       1.83644999       7.38262005       0.99365698      -1.21730693       1.15587489      -1.24698061
Hf       8.81776996       9.78574003       1.01484995       5.20568543       4.24141462       4.69196693
Hf       8.32909005       9.44911002       4.04902000       1.43968888       0.80067671      -0.81938621
Hf       4.04442000       5.84442004       2.45424005      -3.12256855       0.42863367       1.77187792
Hf      10.65760003       4.62253998       9.77712004       7.36621045       4.61747701      -2.87739375
Hf       5.09294995       6.49429003       9.94333996      -0.87529360       4.49489547       7.75693153
Hf       1.16464997       9.62431997       4.60182999       0.00846028       0.79437682      -0.14777024
Hf       9.36681004       2.18045996       3.70047995      -3.52167381      -3.61875464      -0.23270290
Hf       3.25815004       1.52624995       9.75387997      -2.18922965      -2.58362456       1.64812755
Hf      10.74239997       0.76664296       9.67860002       4.28840251      -3.10118902       4.52583479
Hf       6.55626995       1.07269004       5.75679000      -4.35958915      -3.10154190      -5.45236676
Hf       3.16626003       1.54283002       5.53176995       0.19307801       1.31724333       0.10966831
Hf       2.34883004       3.43801000       0.97912403      -0.72644245       1.57748408       2.89471079
Hf       4.24313002       6.47446005       6.25465001      -0.60886036       0.12596078      -5.55309061
Hf       8.69505004       2.48819004       0.26475704      -3.26057981       0.21051454       0.49750531
Hf       5.09505998       9.78064996       0.54984296      -1.82291104      -1.71941244      -5.11239267
Hf       3.44869001       9.64838003       7.31989996      -1.14991093       0.19173962       1.01441556
Hf       6.64414997       1.28507000       9.11478001      -0.46614893       0.94821026      -0.44998709
Hf       0.36344497       7.21350001       7.53126997       6.26234865      -2.37274675       0.17557980
Hf       8.94579002       7.62649004       9.83953001      -0.17424956      -1.27545326       1.38538661
O        7.14168997       7.96853003       3.73151003      -0.23518023      -0.48680865      -1.41881663
O        9.28224997       5.75294996       9.29924998      -2.70156882       2.44829883      -1.52126984
O        5.71466997      10.49000002       2.08642000       1.52560803       1.25596118       5.41587641
O        3.63719998       0.53018197       0.95639403       1.83486691      -1.13346657      -2.81279680
O       10.24159995       4.34353999       3.63019005       4.15205019      -4.60435330       5.12334637
O        7.42888001      10.13440002       7.86690003       3.28216099       4.82203442      -0.10323842
O        0.76676795       6.88139997       9.41902997      -0.64715880      -0.30692523      -1.43551210
O        1.67864998       8.96729999       7.20643995      -1.36420129      -4.54712082      -0.17291215
O        8.35600999       0.58216805       2.79600004      -1.25533252      -0.35695422      -0.26484570
O        2.90043000      10.40590001       3.73513999      -0.24897546       0.07710460       0.10928185
O        5.88968995      10.15789998       9.41608995      -2.99310202       2.07074188       1.92552292
O        4.74711005       0.34153195       6.82427003      -0.10645788      -0.37424399      -1.87440141
O        3.68484003       5.39712999       4.53787998       3.22339831       3.64053270       1.44227133
O        7.86759997       5.59333003       3.65223000      -0.73093770      -0.23658578       0.52230604
O        4.09057003       8.21747998      10.46730004       0.46805111      -0.78390290      -1.93268833
O        8.36700001       0.67492602      10.16520002       0.93667121      -0.45843307       0.67919379
O        7.35430001       8.88785000       0.47887001      -2.08613909      -2.45522219      -1.34188491
O        4.72301998       8.10135995       7.67867996      -3.89320575      -0.18231061      -0.49240693
O       10.19550004       2.82137005       9.56678999      -0.77508938      -5.81706458      -0.41153771
O        2.20247001       1.98395002       2.38250003       0.48237328       2.05883535       2.43519771
O        5.06430000       1.78080996       4.08495998      -0.32498900       0.27387272       1.72714817
O        3.40511998       5.91783003       0.37661505       1.00021045       0.09983014       0.42756819
O        2.13937999       4.01489995       9.79423998       0.18638606      -0.73141305      -1.90062495
O       10.06650004       4.25362996       0.70180799      -0.18622231      -2.42685985       2.08597271
O       10.21369996       5.93127000       5.79988997       2.68494299       1.26667445       1.66823122
O        4.65822998       5.60652001       8.47058999      -0.89082322      -2.99571795      -4.68517966
O        7.71179996       3.08854003       9.31753003       1.93560316      -0.49624855       0.58278613
O        7.24446996       1.94879000       7.11812999       2.26448117       2.01207571       6.09027782
O        1.93603997      10.69779998       9.66801005      -0.78642551      -0.39005803      -3.00097707
O        5.18598996       8.04467997       1.85219996       0.68605700      -0.91374491       2.78160473
O       10.48329999       0.44578701       3.66211003       4.60369311       0.14848577       1.51875518
O        7.54472004       2.58446997       4.67969003       1.28004702      -1.33023013      -2.22162801
O        9.87024998       8.46396999       7.67331000      -2.32133846      -1.88307587       5.35739141
O        2.78365005       7.49496996       2.61366001       1.70587488      -1.71691479       1.10210501
O        0.25604798       6.59703001       1.65734999       0.03838949      -1.98481907      -0.34568467
O       10.03800004       2.75993001       5.81973996       1.26835618      -1.78372382      -4.29549522
O        1.58773001       1.70768997       0.25438295      -2.20482560       1.35142342      -2.35355908
O        7.18398996       7.63460995       8.88563003       0.21831941      -1.17565325      -0.10805729
O        8.28363996       0.35350696       5.41831005       3.16741038      -0.38784772      -0.60262498
O        4.96975997       3.48336995       6.28506997      -1.30571887       0.38651806       1.16338720
O        0.23761400       4.07071004       7.76230000      -0.97014818       0.22066372      -2.67421978
O        6.12640997       5.62391995       0.89549796      -3.63723869      -1.60576905      -3.37509134
O        6.44766004       2.00819004       0.55769203       2.24520042      -0.46586842      -1.16940865
O        6.35956004       9.72209003       4.94231004      -3.94468881       2.74403590      -0.12402047
O        2.65732997       4.58673005       2.54329997      -0.98232497      -0.08338409      -1.08411015
O        2.39453001       3.39547003       5.27698997      -1.70817757      -2.85658332       0.95349395
O        4.22237001       3.18612002       0.62690400      -2.31252523       0.66544555      -1.45620715
O        8.00914003       8.64663003       6.07246003      -0.51808554      -4.56627833      -0.24739848
O        9.74684002       8.72222998       2.77473995      -2.86310171       1.95169339      -0.84511195
O       10.22269998       0.69612404       1.14009005       0.12893476       2.19182641      -2.63182235
O        2.78048005       1.58676997       7.71951005       0.17885137       1.93796849      -1.04172539
O        4.80841004       2.51824997       9.05396999       1.20951608       0.00661463      -1.07420107
O        5.47067004       4.21503996       3.11375999      -0.51659235       2.33488562      -4.12804479
O        6.30909001       6.30025004       5.77873002      -3.32199421       0.36711798       1.52178037
O        3.80041996       8.27759996       5.03776999       0.18656872      -0.26394928       2.89445781
O        8.29025996       3.39026002       2.02399002       0.08759418      -1.46895959       1.76001511
O        9.79750002       0.77621503       7.99448004       0.72167880       1.62396782      -1.53334449
O        1.40535997       9.27754004       1.48968996       0.87557108      -1.18865509       0.00872141
O        8.50774999       6.63348997       1.11221997       0.01592194       0.66749294      -1.38609953
O       10.31309998       9.22362001      10.57399999      -3.63330493      -0.75040767      -2.14617721
O       10.10330002       9.08416998       5.36564996       3.49658388      -0.42410394      -3.21257864
O        8.02611002       4.43154995       6.07077005       0.22940708       0.32262288       1.64736396
O        2.58312000       5.50979002       6.90705998      -0.10595464       0.13925749       1.00745677
O        1.71159003       0.08059494       5.98819997       1.14400646       1.73425592      -1.72153345
96
Lattice="10.71084817 0.0 0.0 0.0 10.71084817 0.0 0.0 0.0 10.71084817" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.43340352 stress="-0.0020782253197137654 -0.001835640610291447 -0.02535490408648959 -0.001835640610291447 -0.03392566474528849 -0.027145702480843494 -0.02535490408648959 -0.027145702480843494 0.005802102545572234" free_energy=-2708.43340352 pbc="T T T" config_type=wetmd 
Hf       8.80120002      10.25250002       7.53045000       2.11404338      -0.06005874       2.23289691
Hf       8.58589997       4.01398000       7.44591998       3.04965859      -2.33644288       1.31209054
Hf       6.31992000       8.64028998       6.90463999      -2.15001034       0.33128673      -0.76704920
Hf       9.53657997       5.19054000       1.84028995       1.62572852       0.85533309       2.18959397
Hf       2.52188002       0.42559898       1.84369996      -2.17890895      -4.26420721       2.04033313
Hf       5.41449002       2.07629995       2.54117004       3.89210692      -1.63296026      -2.54620371
Hf       6.07268000       4.54752002       4.94153003       4.29637147       0.34684765      -1.04014338
Hf       8.77056999       6.63790998       5.08225001      -1.83339884       2.65547141      -0.85184930
Hf       4.85695996       9.45338999       4.05367997      -1.53040083       1.33471043      -0.56662044
Hf       1.12150999       4.43356002       5.19874001      -2.26398101      -2.84617147      -0.60338274
Hf       3.69792997       3.37369996       7.43547005      -1.12712522       4.83500301      -2.10971806
Hf       6.80581999       7.27379001       2.15567002       3.32612212      -1.09902720      -0.65426508
Hf       1.42609995       7.65550000       0.88793403      -1.56689881      -5.73724414       0.04981177
Hf       8.99430997      10.07360005       1.16417001       1.15985414      -0.26744899      -0.55572149
Hf       8.87085995       9.66459999       4.25560003      -1.43214789      -0.89161597      -0.84478590
Hf       4.16928998       5.58688005       2.84323995      -4.70107404       2.86630091      -6.29150747
Hf       1.36494004       3.98268001       9.66052001      -5.68733893      -0.18892219      -0.17861622
Hf       4.38035999       6.66716002       9.69903997       2.02462439      -2.31606087       0.43312036
Hf       1.34339999       9.15626003       4.00544999      -2.18149854       1.08357121      -0.46438096
Hf       9.39528996       2.25518997       4.15621000      -1.87554820      -0.94632403      -2.48871885
Hf       3.37836003       1.49672000       9.71166999       1.60091555      -3.78543046       0.12177539
Hf       0.19125183       0.64553896       9.62809999      -3.39634673      -0.58057536       0.85129781
Hf       6.57713995       1.18622997       5.83424002       0.07180570      -2.45772297      -5.23899462
Hf       2.76804005       1.18225003       5.33001999       4.40528184       3.47916951      -1.44965682
Hf       1.82481995       3.30066001       2.30618003      -1.57472157       1.74455532       0.27393398
Hf       3.78666999       6.79928005       6.23004003      -2.10778829       2.67302689      -0.85577769
Hf       8.66145001       2.87717995       0.03065188       1.11298912      -2.85802399       0.75319606
Hf       5.16805997       9.36420001       0.37830202       6.15319311       7.32932171       1.72731004
Hf       2.62378999       9.64668995       7.69552998      -0.44008144      -1.00756868      -4.31899818
Hf       6.58210004       1.68150998       8.72674998       0.86508212      -3.45115243       4.84700396
Hf       0.56635495       6.62251003       7.74028997      -0.25293016       0.84109264      -0.59889837
Hf       8.40028001       6.82506995       9.54714001      -1.89107131      -0.80322711       1.57922551
O        7.81319004       8.06179000       3.68025000      -1.50012462      -0.72085260      -0.28523531
O        9.47612002       5.62096004       8.46062996      -0.91624766      -2.31876298      -1.03378052
O        5.16450996      10.62169996       2.12404999       0.64690830      -0.24735032       2.04888307
O        3.81152001       0.00555186       0.16135186      -1.98004214      -0.83924403       0.55701321
O        0.10005185       3.77403001       3.32697003      -1.57906085      -1.34544137      -0.63057098
O        6.62213997      10.49149996       7.38122003       1.21417778       4.57552594      -0.46329386
O        1.08600996       6.86021996       9.56693997       1.02051203      -0.19402045       1.51959969
O        1.17895998       8.28084998       6.98143998       1.32117537      -0.71068981       1.19051940
O        8.80689005       0.63365699       3.16861003      -0.69057945      -1.88054588      -0.28149641
O        3.09405996      10.51450001       3.74823004       1.35299460      -1.06708240      -1.51141705
O        6.18129999       0.00445186       9.67117002      -2.49429774      -0.91355791       1.78831035
O        4.42547001       9.21638002       6.05052000       1.55511189       0.39868599      -0.07546436
O        4.56274003       5.74390001       4.62570000      -0.34035099       2.60909407       1.61435218
O        7.70786995       5.61659002       3.68126003       0.56050984       0.09937066       0.18775094
O        3.88216995       8.26757999      10.53530005      -3.80224295      -2.38450010      -0.70439729
O        8.57659996       0.30561702       9.54837004       0.16214970       0.89648293      -4.15874627
O        7.21408999       8.95714997       1.13166998      -0.74773902      -1.25215689      -0.65098065
O        3.75396998       8.14596002       8.09347998       1.40902892      -2.81751017       0.56677301
O       10.56000001       2.71683995       9.06664997      -2.25160357      -0.33199160       0.63130094
O        2.39900999       2.20502003       3.78688003       0.05547580       0.31016617      -2.64346849
O        4.87104001       1.13687995       4.70445001       1.14974557       0.63515379       0.05036092
O        2.30194004       4.23887000       0.60290904       1.67443349      -0.99776292       0.16634415
O        2.23057997       2.56155000       8.55817998       1.89375169       0.03846115       0.61336740
O       10.29979998       4.41467005       0.29556896       1.37344061      -0.99597141      -1.94585246
O       10.43109999       5.92340997       5.59892001      -0.71800099      -2.15186285       1.91849066
O        4.25615999       5.56891999       7.73566995      -0.89121579      -1.87422690       1.50221161
O        7.45401995       3.52610001       9.27727001       1.67692252       0.07484185      -2.54137387
O        7.17379000       2.66529999       6.87854997      -0.71348376      -1.66983005       1.87450170
O        1.99164998      10.60660002       9.14016998       0.72512735       0.91825028       1.39472996
O        5.06956997       7.93729996       2.62444003      -0.69695991       0.33336246       1.37436630
O        0.77422702       0.36663501       3.28563001      -0.16194269      -0.04854529      -1.21372489
O        7.30531996       2.61096000       4.13047001      -0.83921725      -0.52118181       1.57741092
O        9.32161999       8.02658998       8.51468001      -0.59754513       2.14371608      -0.47668212
O        2.90477003       6.45433001       1.56412005      -1.94643714       1.64725378      -0.72053749
O        0.27065178       6.46972996       2.15765998       1.20225329       1.47569254      -1.38188156
O        9.80310004       3.20691995       5.69589003       0.11830570       2.64575662       3.58805477
O        1.56198998       1.57681005       0.08935182       1.52757695       0.82219610       3.20858205
O        6.33445998       7.03177004       9.37538995       0.57644336       1.20722621      -1.41908860
O        8.89798003       0.87385205       5.88217000      -1.52746218      -2.08186122      -0.67295050
O        4.63808002       3.71867999       5.67063996      -1.78993099      -4.03067083       3.51207731
O        1.55001000       4.73594001       7.84443005      -0.14645113       2.28997656       0.27939286
O        5.16389998       6.02577998       0.85372497       1.44772611       0.29030418      -0.22836689
O        6.77994001       2.16888003       0.72365104      -2.59150414      -0.64989705       1.25110161
O        6.67325000       9.95442001       4.82804002      -0.21505643       0.91044209      -0.18490997
O        2.34701996       4.64906004       3.60889005       2.40615782       0.25761026      -2.69766600
O        2.06720998       2.95091001       6.18011002       1.36436836      -1.20682824      -0.26473589
O        3.72834996       1.84749996       1.55400001       0.59154379       5.12211487       0.42056875
O        8.23617000       8.82226997       6.21496997      -0.54985926      -2.22657718       0.89595573
O        9.85156995       8.84227998       2.40019000      -0.57434685       2.41360142       0.64141600
O        9.43676000       1.16744004       0.76980901       2.22135320       3.02472333      -0.27498428
O        4.14222998       0.48695597       7.87080005      -2.20527008       1.80828122      -0.84440151
O        4.96609000       2.66567005       8.79850999      -2.64045877       1.46355926       0.61982809
O        5.44513997       4.16341004       3.07745996      -0.02603689      -3.43480533      -2.08172961
O        5.75032995       7.13385996       5.96731995       1.87585205      -1.18822924      -0.24625330
O        2.71151002       8.21643002       4.74519001       2.95871081      -2.66375684      -0.14080516
O        8.38165995       3.69930996       1.61847996      -0.93498624      -0.29979220       3.78728805
O       10.57269997      10.38350001       7.93520995       1.50003691       0.91719412      -1.04937816
O        1.99626999       8.92923996       2.03899000       1.43586327       4.30328345       1.72321359
O        8.28640002       6.24397002       0.83556805      -1.32555978       2.73974742      -1.37771909
O       10.58590002       9.64961005      10.67859995       0.26004440      -0.52350432       0.85430353
O       10.00989995       8.08593001       4.70199005       2.57007330       1.80733068       0.21565365
O        7.36801998       4.95755003       6.48928004       0.26170161       3.52864226      -1.70001134
O        2.12454001       5.84688996       5.60379002       3.37457345       3.30737519       2.90934932
O        1.74564996      10.51899996       5.64640998      -3.59654134      -4.27191834       3.43253118
96
Lattice="10.67710305 0.0 0.0 0.0 10.67710305 0.0 0.0 0.0 10.67710305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.49829902 stress="0.008717979440385054 0.007636030685487831 -8.37474459794589e-05 0.007636030685487831 0.007283875965043667 0.014022217618418516 -8.37474459794589e-05 0.014022217618418516 -0.02136877008784773" free_energy=-2703.49830122 pbc="T T T" config_type=wetmd 
Hf       8.69932997       9.45641004       8.06557995       1.99672690       2.13488155       2.77048323
Hf       9.23963004       3.73073996       7.18596999      -2.08681473       0.87646947      -2.05476598
Hf       5.98661004       8.86431001       7.00520001      -0.55683824      -1.85817686       2.39966142
Hf      10.13180001       5.15684997       2.64144002      -2.67964689       0.17076715      -1.60406848
Hf       2.00349005       0.03143638       1.97353000       3.96845118       3.79008102       0.60626737
Hf       6.22617999       2.06572998       2.26902000      -1.27982102       4.03470725      -4.45557749
Hf       6.03686001       4.60473996       4.38415005       4.18669140      -4.09683845      -0.69987498
Hf       8.14346995       7.02383999       5.42762003       2.44983491      -3.61758368      -2.25311277
Hf       5.14900999       9.50248996       4.02534003      -2.75675447       1.87848859      -0.08223625
Hf       0.90095296       4.51117000       5.33908004      -0.13986029       0.87075303       0.40507769
Hf       3.75690004       2.90857004       7.55006005       0.47131011       1.99236588       0.00982733
Hf       7.04484997       7.21324998       1.93092996      -0.26287859      -0.31596078       1.51419363
Hf       0.89277099       7.75427001       0.67397099      -0.44632643      -1.22727142      -2.39158055
Hf       9.12125001      10.11980002       1.15576000      -1.65390857       2.14975278      -2.38449919
Hf       8.69701998       9.78623995       4.27247001       0.65900401       0.33351233       1.89524473
Hf       3.88754998       6.42167999       2.08266003      -2.55061690       0.41703268       2.76782771
Hf       1.19461995       4.24675998       9.55552996       3.09507577      -2.46477544       5.80234060
Hf       4.30792002       6.31474005       9.78128001       1.70140488       0.48985977      -1.93194770
Hf       0.82038301       8.65948996       3.65990005      -1.54498995       1.08721015       6.73983981
Hf       9.19639001       1.95701999       3.62454005       2.82229090      -1.53901568       2.43232126
Hf       3.72028003       1.31301995      10.09979999       1.09579167       0.82591609       3.30913330
Hf       0.40039692       0.75325403       9.83445999       0.13147231       0.32834286      -1.94476214
Hf       6.58131998       1.21674003       5.96810000       1.43424302       2.91683322      -0.51322333
Hf       2.90664004       1.21150996       4.86307002      -0.61438251      -1.16105433       1.56284829
Hf       1.82010003       3.23447003       1.97274000       4.26727716       1.67024873      -5.18033047
Hf       3.47081005       6.93473999       5.75739004       2.32712948       2.51798617      -1.12729772
Hf       9.14997003       3.08961003       0.66182397      -2.43818131      -1.89501736      -0.95359365
Hf       5.85046000       9.85362998       0.80527704      -5.38306372       0.02808807      -5.97782332
Hf       1.85142996      10.07529999       7.45932005       1.92066858      -5.71271871      -1.25250511
Hf       7.12530002       2.04154998       9.35952996       0.33589331      -1.20050556      -0.19047835
Hf       0.26862203       6.61995999       7.76965005       0.41330594       2.76689160      -3.05840010
Hf       7.82793999       6.65422004       9.68748999       2.56263389       0.24040029      -3.01284669
O        7.64586997       8.13998996       3.64227995      -1.41417802       2.55921134       0.86574803
O        8.51172996       5.12429004       8.21685005      -1.64749169       2.55932490       3.67248585
O        5.90629004       0.18515495       2.29256995       0.39375990      -1.55388109       4.99626606
O        3.84811998      10.28290003       0.40685603      -0.04378931      -0.99474402       2.02313140
O        0.29261904       3.23465997       3.12380997      -0.91941094       2.56720349       0.24142263
O        6.64590001       0.01319701       8.01186003      -0.08868440      -1.58725282      -3.78570242
O        0.67597796       6.35733005       9.57855001       1.68337613      -0.34111495       5.61170993
O        1.55421998       8.04649004       7.58375998       0.86059498       0.21403818      -0.62244095
O        8.50681999       0.21681502       2.73482997      -3.50426753       2.16884612       3.12832973
O        3.67307005      10.52149997       3.10395002      -1.55771518      -0.95667168       0.77171753
O        5.98474998       0.83267705      10.25589998       0.00231498      -2.98395128       1.67981512
O        4.27058999       8.83393002       5.97135000       1.39100821       0.52845897      -0.17047330
O        4.73071003       5.86338997       4.49651001      -5.19215256       2.27583764      -0.66928106
O        7.77770998       5.95681996       3.25976003       0.41006379      -2.74690692       1.03380464
O        5.77020000       7.67686998       0.23679700       0.62146463      -1.27168594      -3.07010543
O        8.86766998       0.05489697       9.60372000      -0.56953159       1.91463206       0.20273096
O        7.51660997       8.95883995       0.73012999       3.45774014      -0.44437961       0.87081665
O        4.70928001       7.67490998       8.40693996      -0.54865244      -0.83259698      -0.74859807
O        9.75942003       2.84242004       9.44049998       1.03047302      -1.12554370      -0.96531119
O        2.72155000       2.00966996       3.09960999      -1.00995498      -0.00315897      -0.24273715
O        4.78477002       0.64583298       5.23472001      -0.66156251       0.33793989       0.31518580
O        2.98771000       3.95904002       0.02399700      -2.42759985       0.60646163      -0.94417737
O        1.91321995       2.36712005       9.01507999      -0.20931995       0.61198375      -0.84606853
O        0.22879697       4.34278002       0.69656801      -2.58687282      -0.56488127       1.79029544
O        9.99470996       6.03906996       6.15233000       0.67254402       0.11367143      -1.19612582
O        4.13084998       4.74251004       8.49466005      -1.28818422       0.62340580      -0.86583467
O        7.34618995       3.65381998       0.01329694       0.72251973       0.00640969      -1.64992939
O        7.91374001       2.18306003       7.23724005      -0.62993790       1.83443216       2.34519589
O        2.42832003      10.38459997       9.31208999      -2.75903937       0.85645916      -0.03691953
O        5.09636995       8.11741996       2.61019999       0.42230347      -0.35277313      -0.34755136
O       10.61887120       0.42689695       3.49944999       2.27552566      -0.21489385      -0.51769975
O        6.83974004       2.45188001       4.04583003       0.63253082      -1.53148880       3.57640685
O        9.37447000       7.68572002       8.58753996       1.43482399      -1.00259942       1.45852720
O        2.99419997       7.02725997       0.32184600      -1.85221167       1.28598935       0.45316647
O        0.46830500       6.77806002       3.03745997      -1.26630273      -1.19673298      -0.66883828
O        9.99233997       3.47912997       5.22598998      -1.11964462      -0.56945113       1.21797654
O        1.79826001       1.49104997       0.54762103       2.58626788      -0.33473072       1.03394340
O        7.20697996       8.02779998       8.44358997      -1.60010011      -0.10160342       1.34514079
O        8.75089002       1.02712002       5.27202997      -1.47981687      -1.21060163       0.18625576
O        4.76918999       3.18562004       5.89973995       0.58269472       0.04870926       0.40300309
O        0.54404399       4.52409997       7.86697996      -1.37559643      -0.57429446      -5.31866998
O        5.36812005       5.79769002       1.32487004       1.17830964      -0.86137032      -1.46879914
O        7.98874004       1.50266996       1.11771000      -1.14560856       0.82499443      -2.68806238
O        6.76082002      10.23100002       5.05345002      -0.70274484      -2.28014297      -1.08226863
O        2.09390003       5.24532002       1.85379002       0.97586703      -0.26264451       3.72499135
O        1.81609996       2.95895998       5.56646006       2.82338817      -1.21374372       0.63685775
O        4.48475997       2.06278001       1.08997004      -0.10756383       0.03273471      -0.05626403
O        8.06943001       8.93820004       6.35758001      -0.46017980      -1.09724867      -1.48419233
O        9.70000996       8.91015001       2.56142997       3.05182627      -1.91823270      -1.51672111
O       10.41760001       1.07290002       1.05839998      -1.50264510       0.96167457      -0.95618843
O        2.73844001       0.95748000       7.17439996       4.27535661       5.50345104      -2.75116597
O        5.22440998       2.40712000       8.79207001      -1.77836332       0.03523278      -2.09014206
O        5.41547002       3.94139995       2.62233996       0.49983424      -0.38312898       2.90930701
O        6.31497997       7.01105000       5.75625998      -1.33777302       2.12856703       2.32203044
O        2.75416001       8.00811002       4.27224996      -0.46174146      -2.55028681       0.21451216
O        8.50455997       3.44536000       2.56047000       1.72209532       3.42254441      -1.21618294
O        0.11943504      10.27130000       7.88796997      -5.19883086       1.84276929       1.38343255
O        1.95521001       8.72990001       2.02851003      -0.77256210       0.02042661      -3.03409109
O        8.83249000       6.65604999       1.01240996       0.11858513      -1.03899168      -2.43831217
O       10.52860003       9.47866998      10.60939997       5.48085842      -3.87531584       0.62904567
O       10.02550006       8.59286004       5.02536999       1.64873853      -1.47500917       0.37693210
O        8.08352998       4.89281995       5.60524997      -3.38766357      -0.27627682       0.08945212
O        1.96195997       5.98234005       6.27244997      -0.76282122      -1.82613074      -0.18299503
O        1.70135996      10.38010000       4.91269004       0.97052812      -0.76261837       0.97607057
96
Lattice="10.64978832 0.0 0.0 0.0 10.64978832 0.0 0.0 0.0 10.64978832" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.89774985 stress="0.01093890106900254 0.0020200689412032146 0.008264857817852888 0.0020200689412032146 -0.018494534638262526 -0.00072922079553041 0.008264857817852888 -0.00072922079553041 -0.024889347236941035" free_energy=-2708.89774985 pbc="T T T" config_type=wetmd 
Hf       9.17340998       9.48921997       8.26523000       3.10838228       3.38182223       0.59951025
Hf       8.78771000       3.84386005       7.41623005       1.55036796       1.14206066       0.16088571
Hf       5.88596995       8.86278004       7.70351000      -0.83925176       0.21976297      -0.77277997
Hf       9.60712005       4.91456996       2.33061001       1.18167031       1.63148348      -0.72830554
Hf       1.68481004       0.23921171       1.75928997       1.09408136      -0.03954066       0.20892367
Hf       6.38974999       1.81232996       2.08944001      -1.18135303       0.57343027       3.30029501
Hf       5.90462998       4.07320004       4.53931998       3.83049369       2.54921321      -3.05015842
Hf       8.05884999       6.70710995       5.56266996       0.67629234      -2.72210053      -0.63146903
Hf       5.16778997       9.64743003       3.86621001      -1.47901146      -0.06432028       3.15803705
Hf       0.85773800       4.13362002       5.60205000      -2.06824986       1.30439352       0.82533342
Hf       3.82810997       3.00706997       7.15730004      -4.27936349       1.95866527       3.26326698
Hf       6.85759998       7.05180004       2.21299002       5.42189188      -4.74162156       7.05632637
Hf       0.39387795       7.80712999       0.46643400      -1.03036050       0.36299342       3.39041658
Hf       9.12683004      10.51899997       1.44588001      -1.77724765       0.95411695      -0.88492702
Hf       8.12033005       9.51205003       4.94360000       2.27798078       1.38442000      -3.12142215
Hf       3.43800002       6.79663005       2.37057004      -1.77705996      -0.76214379       3.33538515
Hf       1.74536995       4.57289003       9.39874001      -1.85928069      -2.27898108       0.83990758
Hf       3.94446998       6.62281997       9.60304001       3.87568011      -2.84832001       1.92002066
Hf       0.85084599       8.56312002       4.27823999       1.13848361       1.66357127      -1.11664340
Hf       9.69454001       1.88050000       4.06456999      -3.43298091      -1.65883107      -0.63979787
Hf       3.99294995       1.06801999       9.57424000      -5.87320563       1.04798789       3.66449153
Hf       0.74187799       1.30028005       9.63889998       0.41989603      -1.28357272      -0.42294244
Hf       7.02885997       1.28786996       5.90798999      -3.40131859       1.65741310      -0.40048877
Hf       3.22797001       1.44456998       4.39930998       0.81762894      -2.22707634       2.57994729
Hf       3.26131002       3.57142004       1.76525002       0.15319793      -5.91592253      -3.35619996
Hf       3.95119000       6.69920003       6.28789999      -2.87627715      -0.03666532      -0.38776074
Hf       9.24459998       2.97704002       0.05541170      -1.48332747       3.15602891       0.30529527
Hf       4.79614996       9.36604005       0.84417901       1.54573557       4.55820763      -0.72839942
Hf       1.79677999      10.43690001       6.97473998       0.24114519      -2.60963053       3.42652444
Hf       6.85367000       1.45718998       9.26391997       2.62736878       0.05707773      -1.24859926
Hf       0.25321171       6.78073002       7.41648000      -0.67307409      -2.92657992      -0.18834381
Hf       7.88796998       7.03264001       9.92490995      -0.04688009      -3.30135794       0.03127405
O        7.19160003       8.04241002       4.16069998      -1.86355344      -1.17301280      -1.01728241
O        9.26446002       5.93739000       8.25058995      -2.63571727       0.41206464       1.90319846
O        5.37559003       0.15691164       2.27345004       2.67698067      -1.64383553      -3.95822003
O        3.05318004      10.40350004       0.46588798       2.84964599      -0.58902668       1.03421141
O       10.37699996       3.50428995       3.77660003       3.38364187       4.67365385      -0.48334170
O        6.98406004       0.04525841       7.87050997      -0.16497549      -3.37294645      -0.61359217
O        2.06900999       6.69536994       9.41378997      -6.04772894      -0.56651270       0.15297607
O        1.06157995       8.58381000       6.35452997      -1.24223077      -2.47483771       1.59514828
O        7.68163001       0.06471163       3.14110001       2.70658251      -0.07369964      -0.93333059
O        3.50292997      10.64060000       3.09183004      -4.14167723      -2.62698350       1.00273007
O        5.31429996      10.35709997       9.84108003       2.19219829      -0.13688962      -1.15148477
O        4.41849004       8.54670998       6.29633995      -1.23709660       1.80613425      -0.54097972
O        4.47996999       5.43329005       5.06680996       1.60496266       0.69214018      -1.30897075
O        8.62081003       5.64535002       3.72893999      -3.27590510       1.73226894      -0.05618642
O        5.99710997       6.58255003       9.66005003       0.46649368      -1.44459042      -2.15014644
O        9.00463000       0.30737802       9.73624000      -0.38633907      -0.00543933       0.42168472
O        6.65024999       7.82000996       0.72489797       0.44567400       4.94488498      -7.69624987
O        4.05686998       8.23893003       8.77885002       2.00044383       2.40380544      -3.10973628
O       10.10630002       2.81897000       9.01700005       0.49101184      -2.30789387      -0.78216688
O        2.11697003       2.00537005       2.99157996      -0.79876023       0.91584940      -1.65229885
O        5.30829998       0.80243695       4.42256997      -1.14330009       5.15974256       2.23010108
O        3.32365995       4.73072000       0.21311164      -0.63591321       1.71595834      -1.42106077
O        2.46939996       2.78192003       8.78243005       0.37005839       0.45911796      -0.32176925
O       10.60797651       4.57437003       0.04117059       0.72787824      -1.12413573       0.88545789
O        9.45768999       5.45070000       6.04711999       3.12195661       1.04120404      -0.63602117
O        3.42221001       5.09292004       8.08628001       1.80489742       0.66382032      -1.31798385
O        7.58644998       3.49097995       9.66017996       0.20953577      -1.66977560      -0.73261114
O        7.75373004       1.96112998       7.50683003       1.68975711       4.95084894       1.05532340
O        2.30689996       0.23481164       8.87253003       2.27448488       0.47753646       0.80920192
O        5.55336002       8.36634995       2.47529995      -4.42343350       2.97408777       1.64498989
O        0.18191170      10.33140001       3.31940004      -2.27773051       2.47595740      -1.46775180
O        7.40264997       2.59147998       4.26081002      -0.80259434      -1.46371166       0.71759329
O       10.32229998       7.90377001       9.16673000      -0.81662922       1.92592699      -0.76339045
O        3.76853995       7.85649996       0.66103002      -2.69325396      -4.30794238       0.42509503
O        0.28788699       6.47096996       2.15411000       0.58684541      -0.43899316      -0.87497682
O        9.93950995       2.78906997       6.10548999       1.27244009       0.53168111      -1.17392438
O        1.76021001       2.32508000       0.41415003       0.57465517      -1.15911480       0.32243412
O        7.66867998       8.70876003       8.99118997      -2.70143878      -1.62116655       0.74582391
O        8.84516997       0.84576103       5.44962001      -0.71606745      -4.37640732       1.14082595
O        4.98833998       3.21652000       5.75422004       0.70566043      -4.43158223       0.38345013
O        0.47528301       4.46294002       7.64457003       1.73826139       1.41828839       0.46180444
O        5.21737997       6.13259999       2.15105000      -0.75791736      -3.16278368       0.63506834
O        7.29097001       1.19347002       0.55580702       1.56623830      -0.60734556      -0.70198058
O        6.25559002      10.00379996       5.79308005       2.58838677      -1.67847846      -0.44019871
O        2.77693997       4.94974003       2.80896005      -1.06811445       4.27380549       2.21094088
O        2.51909997       3.21233995       5.37335996      -0.40955849       0.04640043       0.51945847
O        4.42015002       1.97712000       0.78375200       1.92345134       0.25817917      -2.71133220
O        8.72230997       8.45067998       6.48180995      -0.18857528       0.57073210       4.32287765
O        9.02007997       8.68300000       1.18531004       2.08697854      -1.29694053      -1.33498493
O       10.17620001       1.62640000       1.17900005       0.35903786      -1.95704647       0.80305527
O        3.06189998       1.29838002       6.80506000       0.58099821      -0.87297418      -2.76747774
O        5.11305997       1.78461996       8.04501996       1.22519313       0.71454723       2.13455483
O        5.05082995       3.25334995       2.74145999       0.30386222       0.75674945       1.93541670
O        6.34830996       7.25771998       6.51591004       0.14828685      -1.15394739       1.83648186
O        2.92251001       7.74845999       4.25174002       0.47550086      -0.84640935      -1.78233527
O        8.25584999       3.15283000       2.19425001       1.30124512       0.79245248      -2.34115606
O        0.18921170       0.09348800       7.98159003      -2.33144226       0.25706440      -1.76242310
O        1.28344997       8.61806995       2.08860997       1.82215068       0.87976878      -0.72239047
O        8.84567999       6.10012005       0.80574105      -2.91943944       0.25781373       0.12829747
O        0.73169797      10.10510000      10.60557242      -2.05970873      -0.38645787       3.01043445
O        9.54874994       8.18824002       4.49747004       2.87642170      -0.64821696      -1.56466774
O        7.31212996       4.33958000       6.05121004      -0.63876250       1.50683610       0.48040338
O        1.66768997       5.90073002       6.07658998       0.48199266       1.75152920      -0.11469906
O        1.76685995      10.45459996       5.14775996       0.86199876       1.99226334      -4.92952023
96
Lattice="10.63459476 0.0 0.0 0.0 10.63459476 0.0 0.0 0.0 10.63459476" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.73793736 stress="-0.0038858407675998467 0.012668778308514438 0.015506034483011725 0.012668778308514438 -0.011955422898653745 -0.007726248073585671 0.015506034483011725 -0.007726248073585671 0.002674622931309722" free_energy=-2714.73793736 pbc="T T T" config_type=wetmd 
Hf       9.45306002       9.94736002       8.04918004      -4.94811307      -6.80808259      -6.42736923
Hf       8.92662003       3.89558999       7.53268000       0.34776434      -2.26704362      -1.21392930
Hf       5.93410005       9.07519000       7.81402001       2.10248220      -0.00781110      -0.86591392
Hf       9.31566999       5.31820004       2.16677997       2.24938363      -0.11149143       4.12856029
Hf       1.65958998       0.27260529       1.98935005      -3.00985191       4.91783806      -0.03057128
Hf       6.47719998       1.53450003       2.51561998      -0.95056877      -2.26090010      -2.51712775
Hf       6.18577996       4.43359999       4.38907996       1.18025709      -0.69412225       3.83835198
Hf       8.14168995       6.50153001       5.59727999      -0.04550239       1.02295291       1.81291971
Hf       4.60674002       9.30565996       4.21349004       2.55353311       3.23906089       1.52075672
Hf       0.86034499       4.72801002       5.17459005       0.65143914      -1.29196722      -0.60348821
Hf       3.92267003       3.14099998       7.05601002      -0.54491900      -0.03510156       1.46109465
Hf       6.34083001       6.66755997       2.37846998      -0.92132428       0.71259185       4.16179336
Hf       0.40894600       8.08169999       0.32542498      -1.00802409      -1.82175101       2.37007928
Hf       9.04952000      10.51999998       1.01362002      -2.47211621      -1.10769246      -0.18607610
Hf       8.86724996       9.28193003       4.41386005      -6.58690981       3.22160761       2.90907623
Hf       2.98706997       6.42089001       2.78596000       2.60759587      -4.27845736      -1.50999276
Hf       1.14354000       4.14548999       9.79166998       3.05483256       0.30214192      -1.90002976
Hf       4.18903005       6.15966002       9.61796004       2.23601741       0.55776025      -0.76177349
Hf       1.42470996       9.13367995       4.28588004      -4.28637391       2.04360670       2.77700366
Hf       9.34496000       2.03364005       4.25822000       2.96942558       0.87411963      -1.62047161
Hf       3.74799000       1.19957995       9.71912003       2.60871779      -3.04329830      -1.53058630
Hf       0.64291400       0.94325197       9.52492999       2.49773921       1.94483413      -2.46648597
Hf       6.69504997       1.19379005       5.64550001      -2.22666180      -1.75015670       4.88246009
Hf       3.26095002       1.73498001       4.38265996      -7.04765370       0.59288528       3.97979112
Hf       3.88279998       3.39865005       1.38499996      -1.50201454       2.01008414       4.15129861
Hf       4.18603003       6.99260997       6.42781005      -1.79096919      -4.41137445      -0.98738060
Hf       9.05193001       3.02606001       0.32220525      -0.96061376      -1.28688603      -0.11020735
Hf       4.43900002       9.04688996       0.94680297       3.87081179      -0.64124816      -0.79111836
Hf       2.37875998      10.15380005       6.87748995      -1.94948515       0.48755994       0.76066905
Hf       7.29042999       1.56315005       8.97950002      -4.47859585       0.67283511      -0.17086575
Hf       0.33340295       6.72475005       7.77643001       2.67835397       1.57789903      -2.40972794
Hf       7.38859995       6.95896998      10.09809998       1.89179830       0.39519974      -0.83915184
O        7.47470997       7.71933000       4.17177999       1.40631509       3.54184277      -0.63915108
O        9.30471997       5.80706003       7.84787003      -1.51303974       1.70496657       1.09593232
O        5.70666999      10.04339998       2.15148997      -0.13831179       2.15379599       0.44397815
O        3.15269995      10.35190001       1.18996000       2.36748310       0.19570079      -2.99580975
O       10.07870003       4.11648999       3.70481004       1.62781552       0.79065654       0.40892699
O        6.92012000       0.18870525       7.60144999      -0.60928080      -1.95925742       1.11036874
O        1.13063002       6.41395998       9.69340005      -0.76545774       0.97576357       1.91136626
O        1.50507995       8.31151996       6.32367003      -0.98430053       2.96550758       0.42729993
O        8.16009003       0.36560524       2.88695004      -0.66003013       0.06374647      -2.18190399
O        2.99106996      10.24689997       3.63745998      -1.07363136       0.12994164      -1.75822988
O        5.12757004      10.01079995       9.98435001      -0.47190128       0.02223954      -1.80524673
O        3.91736996       8.95401996       6.26867004       0.96843648       0.66288666      -0.26845445
O        4.90590000       5.86803997       4.69807002      -0.69896033       1.01180156       0.84302495
O        7.74852005       5.64615999       3.71190002      -0.67663863      -3.55604897      -0.70565445
O        6.36245004       5.42180003       9.66889996      -3.41691220       2.56698790      -0.65233984
O        9.07813004       0.50377203       9.42513995      -0.86274956       1.35602008       2.83974100
O        5.98053005       7.49536001       0.59160304      -2.95501492       2.54714060      -1.43683918
O        3.67706002       7.90300998       8.68694998       2.68859827      -1.76239257      -0.31913705
O       10.27319996       2.66345999       8.88783003       1.63728402       1.53540842       2.82264622
O        2.45548996       2.19610997       2.75468004       0.54001746      -0.75980168      -3.70017869
O        4.78112004       0.84582802       4.06774005      10.31653605      -0.93148802      -1.19358837
O        3.47677998       4.53663996      10.46409998      -2.37452144      -1.30852558      -0.58099412
O        2.61863996       2.42507003       8.58968002      -1.34950060       2.27189638      -0.96128358
O       10.55179997       4.21369997       0.72882696      -1.26479338       0.98294107      -0.78536765
O       10.08230006       6.23186998       5.43106000       1.23519320      -1.12928974       1.05016993
O        4.22308000       5.50798002       7.64885997       0.16548710      -1.70116359       2.49690934
O        7.93703005       3.81447005       9.33566005       1.58064256      -3.24800593       1.74582499
O        7.78662997       2.22292999       7.30846998       0.12245022       1.03640536      -1.62025564
O        2.40909995      10.37724171       8.84438005      -0.00337869       1.57985705       1.00712936
O        5.15256995       7.98483000       3.05184996      -2.93743066      -0.29742273      -1.09721370
O       10.54500000       0.43364995       3.84955996       0.31180490      -0.36874444      -2.61959713
O        7.34479999       2.45787998       4.32663000      -1.08977189       0.47954464      -2.73681546
O       10.43659998       8.48529998       8.75549005       1.14856864      -1.62846741       2.28692295
O        3.17636001       7.09198005       1.04143002      -0.18342396       2.91167773      -2.93343190
O       10.50030003       6.80472997       1.88287999       1.25204884      -0.71440479      -1.46480728
O        9.89091000       2.67966999       5.92368995       1.27530821       2.93223638       1.76884967
O        2.18395005       1.67163004       0.07880522      -3.41771018       1.80543538       2.74566229
O        7.58822002       8.66081004       8.98873000      -2.05973439      -0.47876756      -1.22806532
O        8.46384001       0.57830203       5.29676995      -0.28962644      -1.56005293       1.44058224
O        5.50751997       3.22585001       5.80925001      -1.29708574      -1.13918231       0.43760695
O        1.02783996       4.84497004       8.05716002      -0.78984831      -1.79396023      -1.59546717
O        4.82704001       5.60389003       1.97455998      -0.89383497      -1.82140274      -0.01338294
O        7.38986005       1.18637997       0.40223600       1.63112088       0.94462374       2.41086932
O        6.09506995       9.63488000       5.65323997       0.09580403       2.38548802      -0.94414542
O        2.23905001       4.62901003       2.66526000       0.78168450       1.94462508      -0.04814639
O        2.37766004       3.36801998       5.15630004       0.87227306       0.61523560       2.24217926
O        4.86379997       1.88223001       0.67238799       0.23938664       1.43057358       1.62469491
O        8.99460997       8.65846000       6.35664004      -0.19914649       0.29524127      -0.53560107
O        8.96080005       8.37025004       0.74806398       1.86798391       3.55487108      -1.39813649
O       10.25280005       1.45554997       0.81481297      -0.86251596       2.32613249       0.85234666
O        3.80292003       1.32473998       6.45839004       0.17090141      -1.27532073       0.00867329
O        5.07831996       2.14068001       8.51598004       1.97474238       0.36072236       0.65490635
O        5.38408997       3.54246997       2.96124003      -1.31215193      -4.60971696      -3.27009656
O        6.45113001       7.27326001       6.64217997      -2.77317403       0.99674704       2.15217317
O        2.60514998       7.77406998       4.05082998       3.27819276      -1.50947640       1.08325293
O        8.44585999       3.37252000       2.18861002      -1.57106903      -1.42617296      -3.14806261
O        0.25340527       0.25499504       7.49155995       3.06448279       1.44152579       0.78780325
O        1.24568996       9.06050001       2.09453002      -0.82600956      -2.18165320       0.32671064
O        7.79858996       6.33507000       1.31413995       4.96220241      -3.17973711      -2.63224190
O        0.38555500      10.17770003       0.23564996       0.21119408      -2.92249896      -0.14379104
O       10.30230004       8.47146001       3.92211001       3.21967272      -3.30346356      -1.54290886
O        7.65428999       4.53001003       6.22084998      -0.34296628       2.34185849      -1.92225592
O        2.18103000       5.91278002       6.15024000      -0.13205991       0.25135098      -1.21119141
O        1.74029996       0.53756398       5.31246002       1.01189712      -1.30257051       1.25165371
96
Lattice="10.63150117 0.0 0.0 0.0 10.63150117 0.0 0.0 0.0 10.63150117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.59127636 stress="-0.01020106965600281 -0.012723277749379078 0.0017611433117723848 -0.012723277749379078 -0.0026656180938824997 -0.010616095154045579 0.0017611433117723848 -0.010616095154045579 0.006566886405286885" free_energy=-2715.59127636 pbc="T T T" config_type=wetmd 
Hf       9.32575997       9.94151005       7.74761005      -0.09234294      -3.12700485      -0.04694081
Hf       8.97546997       3.95379001       7.44051000       2.72102892       0.83653094       1.86275150
Hf       5.80966004       9.02105998       7.73173998       1.03105691       0.96465696       1.69998854
Hf       9.28779998       5.25559000       2.24055995       7.00585395      -1.70273613       1.76959275
Hf       1.55088001       0.45223302       2.03665999      -1.20036657      -2.52539862      -4.00891128
Hf       6.44932004       1.40252996       2.56871995       2.73796057      -0.08173922      -7.48940755
Hf       6.27845003       4.41322002       4.45641995      -3.45314316      -6.17994451      -0.87093775
Hf       8.00644001       6.51848997       5.64089995       3.22211402       5.19581354       2.45794533
Hf       4.57157995       9.19693998       4.21686002      -0.12978173       3.84743987       0.10440188
Hf       1.02939000       4.78660004       5.14812998      -1.27057469      -0.79036725       1.04560252
Hf       3.84952996       3.22518995       7.12636997       1.18461659      -0.49257232       2.32972701
Hf       6.17776004       6.56315004       2.47231998       0.09391733      -0.32473478      -2.29637618
Hf       0.46616602       8.03706001       0.37111402       3.14638107      -1.31551132       1.06767266
Hf       9.03283001      10.56199996       0.81162305      -0.89669247       3.58728406       2.57010448
Hf       8.90995005       9.33335001       4.37398000       2.16746363       4.11227372      -0.19008556
Hf       2.92958000       6.24536001       2.87851998       2.16754336       4.64083909      -3.17911765
Hf       1.26779004       4.06710002       9.87296004      -4.01015216      -0.12637243      -2.93927242
Hf       4.27266998       5.98380999       9.56315002     -11.74600487       2.59207394       1.23654348
Hf       1.37729003       9.16948998       4.31126998       1.14375955       0.34814793      -0.72160730
Hf       9.37272006       2.19303002       4.25216000      -0.05011099      -1.54701730      -0.63020319
Hf       3.71279004       1.29610002       9.68354996       2.65679052       0.55166723      -0.63519092
Hf       0.73696301       0.96534105       9.39201995      -0.84216797       0.00775355       1.00938646
Hf       6.59376004       1.28379002       5.80180995      -2.18357082      -1.54079731      -0.20895829
Hf       3.19910003       1.88542997       4.50136005       1.61018144      -3.76026221       0.51448134
Hf       3.85480999       3.42579000       1.38340995      -1.31669694      -2.12118249       1.48684882
Hf       4.13103999       6.90704997       6.40406004      -2.80252855      -0.68007725       1.28866651
Hf       8.88107001       2.93888001       0.51653999       1.95407075      -1.01774979      -4.49628501
Hf       4.50953004       9.04022996       0.92003299       2.20358427       3.28855391      -1.54031696
Hf       2.48177000      10.17920001       7.03049999       1.00557968       2.38122965      -0.69618272
Hf       7.27917005       1.62847998       8.93995002      -2.80324216       1.01354797       0.63189832
Hf       0.43830501       6.74243999       7.80877999      -0.25574252      -1.67077540      -0.33024432
Hf       7.42453999       6.83994000      10.09339996      -0.76254462       2.88315500      -2.36227010
O        7.74437999       7.95345005       4.21367004      -2.87965263      -3.53416326      -1.22260644
O        8.93709004       6.18271995       7.85168001       0.34252456      -1.79003430      -1.59645164
O        5.96075005      10.18770000       1.97273001      -1.11678309      -0.02529097      -0.06261749
O        2.94693996      10.06850003       1.13444996       0.41256720       2.35138247      -2.72575676
O       10.36070004       4.25231002       3.72219998      -1.96130386      -2.19340511      -0.75083294
O        7.02702997       0.08079888       7.56200998       0.86232712       0.54427470       0.98565755
O        1.29183998       6.43012997       9.71211999      -0.17325229      -0.23764252      -1.36933742
O        1.73373003       8.62568997       6.22172002      -2.37054215      -1.18606284       0.33892913
O        8.34704003       0.65931903       2.70987003       0.33892096      -1.97378010       0.90564495
O        3.07988997      10.37050005       3.41307005       0.81055457      -1.22229667       1.82052346
O        5.36220004      10.06600003       9.83142999      -1.99021602       0.11268972      -1.65459748
O        4.06696000       9.13770998       6.60829001      -0.07444859      -2.30190547      -0.22443134
O        4.98786999       6.21592000       4.31422001       1.88946279      -3.38838561       0.22049441
O        7.67593002       5.48794997       3.68185003       0.52404005       2.41208260      -1.59170657
O        5.90672001       5.70901003       9.60149997      11.47533467      -2.60459858       0.12472189
O        9.02760005       0.43629002       9.54908996       0.39452348      -0.21315081      -4.33949370
O        5.84529003       7.59596997       0.53906899       5.13922051      -3.00976846      -0.36976541
O        4.06978000       7.58124003       8.47340998       0.85359013       0.83516075      -1.26529009
O       10.41439996       2.58437005       9.04909004       0.12512754       0.92214380       0.22082148
O        2.50794997       1.99800002       2.51759997       2.70609565       4.13783452       2.39258156
O        5.47741000       1.06992004       4.02286999      -6.21314854      -2.13915845       4.74041036
O        3.22454005       4.13059995      10.12369996       1.83654971       1.01916039       2.54659777
O        2.43387998       2.54094005       8.48146005       1.03775177      -0.45163084      -0.86770808
O       10.21419997       4.40898996       0.42218201       0.31994704      -0.09937370       0.74541937
O       10.47900005       6.35091997       5.32504996      -2.04481350      -1.12074495       2.29649802
O        4.24983001       5.22953995       7.65159005      -0.04538687      -1.42633774      -1.25297093
O        8.19554996       3.56325000       9.30690001      -1.88977208      -0.67197082      -0.27196952
O        7.71747995       2.56298000       7.09734002      -1.06030615      -2.50227753       0.37100807
O        2.53736999       0.00409887       9.01785001      -0.22269924      -2.35746785      -0.88530011
O        5.30131003       8.13042000       2.81135005      -1.15138782      -0.15803772       0.00905767
O       10.54119996       0.43879905       3.92785000       1.26383885      -0.02039467      -0.69362442
O        7.25166998       2.38718005       4.11204001       4.40173754       2.54636344       3.94635813
O       10.28250003       8.20923004       8.84916997       0.55129697       1.85830145      -1.29429489
O        3.52577002       7.30443996       0.77388504      -2.07279095      -1.29469241       0.65193887
O        0.28605702       6.43419004       1.53797996      -1.30122028       0.38164115       1.58422240
O       10.15929996       3.07251000       6.04752000      -0.45275176       0.23813565      -1.86338855
O        1.66318003       1.89586000       0.25191703       2.92689696       0.99314993      -1.05249544
O        7.46414000       8.39433001       8.81636998      -0.16574434      -0.50587173       0.54764525
O        8.39419998       0.51168905       5.46565996       1.97834688       0.34386718      -0.48273932
O        5.49177996       3.00898997       5.72009996      -0.62101720       3.76935168      -0.22727910
O        0.68309702       4.59868996       8.00698997      -0.92279812       2.14040713      -0.50756263
O        4.39929998       5.20478004       1.79893005       0.91688490       3.70900926       1.34066960
O        7.44444004       1.37970997       0.42988996      -0.43578546       0.78587863      -1.63033715
O        5.87706004       9.61138003       5.54051998       3.05697506       1.54844543       0.00946715
O        2.10548003       4.68416999       3.21141004      -0.04614840      -0.94043921       1.11298765
O        2.70927998       3.51929002       5.53602997      -0.37645327      -1.00507010      -0.67914291
O        4.47211003       1.78031004       0.68775096       2.19118736       1.00893939       2.15358539
O        9.18819005       8.67090000       6.24634002      -0.38702305       0.09163680       0.42871936
O        9.36280001       8.82517000       0.36627999      -3.86685789      -5.44925416       1.37307935
O       10.13440003       1.68848003       1.17865000       0.74054270      -2.49452408       0.78459751
O        4.08746997       1.32070004       6.30079000      -0.42364717      -0.73820387       1.32813128
O        5.28410996       2.29059998       8.55031996      -0.11114420      -0.86164024       0.71581144
O        5.84159005       3.43767996       2.48736005      -3.05986222       0.38670019       0.54225490
O        6.16229003       7.26790003       6.79316002       0.89477848      -1.45901222      -1.89233288
O        3.17708996       7.65729003       4.40582996      -0.70079621       1.30901753      -0.79499809
O        8.21543002       3.36039001       2.12204997       0.69240495       3.08739234       3.44073145
O        0.63693005      10.63039996       7.53052001      -5.32845023       0.30896401       0.91558433
O        1.37498002       8.81129004       2.22694004       0.14747736       0.23266648      -0.31055649
O        8.02295998       6.08684996       1.21319005      -4.12619137       2.58667162      -1.90473984
O        0.47328998      10.14740002       0.20889879       0.82643352       2.04145440       0.66379615
O       10.46679997       8.29325005       3.69982003      -3.64141246       0.81128093       2.28026678
O        7.64452999       4.69231000       5.80876997       0.55341057      -1.23180035       2.71259641
O        2.26512999       6.00789002       6.17060004       0.51731897       0.55332854       0.39731988
O        2.10607997       0.49488702       5.30183002      -1.73050084       0.29433104       0.70289505
96
Lattice="10.60520659 0.0 0.0 0.0 10.60520659 0.0 0.0 0.0 10.60520659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.39029124 stress="0.00023034745059238352 -0.020924908449394347 -0.013116540447024354 -0.020924908449394347 -0.020970811004109743 0.005888455915234387 -0.013116540447024354 0.005888455915234387 0.00775193724509502" free_energy=-2712.39029124 pbc="T T T" config_type=wetmd 
Hf       8.51735999      10.00099997       7.07422002       2.14195895       1.55094495       2.65207983
Hf       9.01152996       4.11581005       7.64372004      -0.60238883       2.65144829      -2.31067164
Hf       5.62522004       8.96137995       7.92452004      -2.35038166       0.29223875      -1.24147864
Hf       9.82345004       5.86798001       2.52575000      -0.47564364      -0.60842051      -3.93208990
Hf       1.46739005       0.62491095       1.89217004       2.82051330       2.22134225      -5.40532796
Hf       6.51941002       1.54367998       2.41354002      -2.15427816      -0.81595198      -2.71144727
Hf       6.44257000       3.96635999       4.64335003      -3.08148971      -2.36562230       4.12960432
Hf       7.78047005       6.70532003       5.61933002      -1.96516219      -1.42015051       2.22525261
Hf       5.09438003       9.22555002       3.82377002      -0.71288980       4.70188950       1.40272539
Hf       1.00339996       4.25097998       5.39258996       4.38043800      -0.41087101      -1.03372990
Hf       3.63623995       3.43721003       7.83752998       0.60762846      -4.89745240      -2.91403148
Hf       6.57554995       6.58416997       2.43414000       0.49072419       0.21664882       0.03264800
Hf       1.15609998       8.18508996       0.17586296       2.19494358      -0.03023683      -0.36541280
Hf       9.03414004       9.59903995       0.37821497       0.13706415       3.10498108       0.00318336
Hf       8.31021995       9.31215999       3.93376998       4.31060129       1.06739568      -1.57293941
Hf       2.92123003       6.94600000       2.89325997      -1.14500461      -1.94382410      -2.76668328
Hf       1.22834996       4.23338997       9.69908003       1.28402985      -0.31828070       2.12919735
Hf       3.94491001       6.16650003       9.77017002      -1.18424267      -2.11911568       2.03024545
Hf       1.23849999       9.47847996       4.30688002      -1.81877109      -6.96781629      -2.66269237
Hf       9.81858003       1.84346997       4.37191995      -1.92396416       4.03107000       0.23864512
Hf       3.56087999       1.09040995       9.98848997       0.23166959       0.94995326       1.47732248
Hf       0.38265197       0.99382600       8.90501996       2.11985045       0.75190804       4.61152055
Hf       6.36118999       1.10944004       6.11551995      -5.13626863       5.62966540      -1.41799280
Hf       3.10090005       1.28127005       4.67623996       5.71994385       4.77531357       2.36060039
Hf       3.77325997       3.80011998       2.03623997       0.09959058      -3.46853780      -0.35469445
Hf       4.12979004       6.27456995       6.00688997      -0.20263611       0.95509412      -0.22531391
Hf       9.34250997       3.36951996       0.62394598      -3.70649137      -1.85745752       4.68054559
Hf       4.79647999       8.88375005       0.61698197       0.40161895       1.78523416      -1.13726811
Hf       2.39057996       9.59588002       6.91371001       1.28885152       0.73732060       3.39677971
Hf       7.12948004       2.23608999       9.24540997      -1.88631695      -1.77906547       0.29248957
Hf       0.47783296       6.80233996       7.42621998       3.85171512       3.96235715       2.37685611
Hf       7.66163001       6.74805000       9.72850004       1.28934497       0.05066805      -0.18575139
O        6.81177998       8.13325002       4.09918999       0.71809357       1.51669724      -0.54439456
O        8.49106003       6.27839005       7.78123998       0.52880075      -0.52995741       0.68230809
O        5.50621001      10.12809998       1.93397003       1.06988355       3.28873431       4.96529905
O        3.16834004      10.37869995       0.76818103      -1.16463714      -0.09664245       1.52858276
O        0.15639339       3.48059996       3.83909995      -0.04388608       1.23248707      -1.60646293
O        6.77634003       0.20289340       7.77564001       0.95066788      -0.61628013       2.67683089
O        2.02270995       6.26470997       9.34393998      -1.37078731      -0.08784086       0.26914499
O        0.97403605       8.44248002       6.09774998       0.39908654       0.19032879       0.48370116
O        8.18051997      10.23161061       1.97681995      -0.48741804      -0.14793807       3.28804256
O        3.30503002       9.98152998       4.33260995       2.31589936      -1.74661246      -2.17682675
O        4.90319000      10.11279995       9.74716997       1.98200200       2.05917881      -2.44206428
O        3.85752003       8.31252000       6.71620999       1.34706567       0.26919614       1.03518561
O        6.06660004       6.10775005       4.57269995      -2.94365677      -2.76471186       0.10630844
O        8.34169005       6.44794005       3.59275002       0.25377371       0.24137297       1.21659712
O        5.88202003       6.38304000       9.76571000       2.80103647      -2.27977842       1.40868719
O        8.52976002       0.57866801       9.56962004       1.63457465       1.22027193      -0.46997813
O        6.53480995       8.05972995       1.28226005       0.39144039       0.08311501      -1.59728072
O        4.58876005       7.89378000       9.09094005      -1.70585972       1.40781562      -0.13963413
O        9.80440999       2.90374003       9.36316997       1.70771526      -0.64683136      -3.39210696
O        2.85251996       1.91270999       2.82669999      -1.20610745       0.30619102       0.04584043
O        5.58861002       1.17187999       4.24057002      -1.71629283      -0.07491392      -2.51633305
O        3.19487003       4.01282999      10.03999998       0.67506864       1.96798359      -1.35130547
O        2.04614003       2.33660996       8.70514002      -1.88351528       1.08184693      -3.08037539
O        0.17299340       4.68252005       0.76125605       0.68430145       0.34269767      -0.57092507
O       10.43989995       5.53450003       6.33061995      -4.14165405      -2.20863754      -6.01292339
O        4.20228999       5.19667998       7.82336005       1.32568543       3.88586172       0.68792175
O        7.51550002       4.17715003       9.02311996       1.23488289      -0.87613133      -0.08778080
O        7.55577000       2.57449005       6.73594002       1.13190800      -0.18227407       2.31471406
O        2.30692005      10.35420002       8.80077003      -1.30269437       0.83326868      -1.46242831
O        4.80152998       7.81730999       2.68012999      -1.51773521      -2.70869376       0.07079182
O        0.29319345       0.54839704       3.51505998       0.53071731      -1.69019445       0.48049637
O        7.84212002       1.82608995       3.90488002      -0.06885925       2.76112072      -1.75369657
O        0.52039346       8.20417997       8.82849003      -0.35442820       0.52010762       2.43201394
O        3.32376995       7.70129995       0.71145304      -3.78756022      -1.66955293      -0.92504511
O        1.10973995       6.56468004       2.19367001      -0.78099286      -0.41557660       0.24715156
O       10.32260000       3.08690998       6.18880999      -2.38839879      -2.85395622       1.90089486
O        1.92368998       2.05797003       0.31507899      -1.60512207      -1.30594298       1.98262353
O        7.83954995       8.85823997       9.74006003      -1.77510895      -3.71789280      -3.05315639
O        8.66822998       0.38612497       5.29929999       0.47776301      -3.71799515       2.38987501
O        4.75242002       3.58126999       5.85169996       2.58004337       1.34492382      -0.39296905
O        0.03598219       5.21764997       8.47599004      -0.53651440      -3.14555522       2.20155218
O        4.05922003       5.51469003       1.31872000       1.42233213       1.03257999      -0.20611598
O        7.25568996       2.52892997       0.54260702       0.31921533      -0.89725851       0.19442869
O        6.10241998       9.93873999       5.78639999       0.14253363      -6.15437093      -1.77330489
O        2.95243002       5.09934995       3.73407998       0.41670948      -0.74088987      -0.55797139
O        2.34671004       2.72868996       5.73889004      -1.92994739       3.00809406       0.81700998
O        4.70220002       2.14591997       0.93251497       0.30471143       0.84461295       1.48628995
O        8.65278000       8.35613996       6.24796997       1.11076802       0.62706662      -1.47176918
O        9.98386005       7.89613000       0.84860297       0.53508944       0.74995831      -0.52581184
O        9.88854003       1.80915004       1.44276995       1.48642385      -0.51375538       0.83293791
O        4.03680995       1.02724004       6.53227997       1.56220152      -1.30009176       0.05798061
O        4.90398996       2.25790999       8.68792003       2.36915302       0.19092764       0.87444632
O        5.44439003       3.68749004       3.14221995      -1.61539166      -0.75028528      -5.65077569
O        6.34032997       7.38324005       6.99639997      -0.53128505      -0.12965222      -0.48748825
O        2.95987000       7.65260996       4.64073002       0.92652565      -0.75332072       0.06874578
O        8.48976005       4.11913001       2.34249002       1.22680637       1.85447298      -0.07019491
O       10.34527860      10.31179998       7.75010999      -0.69028310       0.48387212      -2.15259764
O        1.82392002       9.01721997       2.43982004      -0.92671976       1.41325696       0.06219668
O        8.11330003       6.47873004       1.09986004       1.41735577      -3.06079568      -0.82952333
O        0.57156305      10.37810001       0.32069339      -2.65017342      -2.55578561      -2.52716872
O       10.06939995       8.36515004       3.76551997      -2.16892789       2.08666312       0.56607630
O        7.72450998       4.73426996       5.65298002       5.59820886       2.06459816       3.58447292
O        2.33414001       5.81091997       6.33086005      -2.31037903      -0.89159040       0.80029480
O        1.79245002       0.21277502       5.50542999      -4.99866535       1.88973322       4.26679506
96
Lattice="10.55538594 0.0 0.0 0.0 10.55538594 0.0 0.0 0.0 10.55538594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.08051002 stress="0.004367325754950874 0.005807285919172988 -0.015014633641319951 0.005807285919172988 -0.009033572118143344 0.017989380007060955 -0.015014633641319951 0.017989380007060955 -0.026360304882561424" free_energy=-2712.08051002 pbc="T T T" config_type=wetmd 
Hf       8.57477997       9.57305000       7.13858999      -0.67768125       0.49568176       1.41922316
Hf       8.63220000       3.44139000       7.50335003       2.54469780      -1.90505009      -2.03801874
Hf       5.45146998       8.56158996       8.28016997       1.65348195       0.64271888       1.49243537
Hf       9.82361998       6.63641001       1.85859996       0.12726936      -0.36160738       0.10448414
Hf       1.77049003       0.76843801       2.15760997       1.04558631      -1.26670688      -1.46507132
Hf       6.68025001       1.62799000       2.47371001       0.52722743      -1.94584805      -3.37399286
Hf       6.64892004       4.43488002       4.36283002      -2.31256123      -1.75334792      -1.35043368
Hf       8.16939995       6.48236998       6.20627001      -2.04803927       1.86356295      -7.83793918
Hf       4.51117995       9.18914998       3.99072997       3.60802658      -0.85754242      -2.07546558
Hf       0.84415401       4.79210996       4.38471999       0.42559921       2.05428987       0.93571700
Hf       4.26498000       4.07396003       6.87267997       0.94885186      -4.46634978      -1.96455540
Hf       6.57510000       6.53895002       1.99959996      -0.78702754      -0.44987952      -2.62607438
Hf       1.48097997       9.01587995      10.54770004      -0.72247234      -2.66084600       1.96469022
Hf       8.47715004       9.20110997       0.38090503      -0.87443390       3.01725651       1.50000772
Hf       7.86079995       9.28644003       4.06459001      -1.13984238      -1.66384262      -3.11766300
Hf       3.07918003       6.75219995       2.72899001       1.75311608      -7.07840687      -3.82167563
Hf       1.11535998       4.15777001       9.31308003       3.37179350      -3.32205060       4.47189816
Hf       4.02194995       5.86653995       9.72671996       0.49784113      -0.54163541      -1.73424835
Hf       1.05645997       8.88545000       4.33987997      -0.08086130       1.88892193      -5.64812466
Hf      10.19679995       1.49687005       4.63332001      -4.22004569       0.47508569       1.08224308
Hf       3.93347998       1.44878995       9.69387001      -0.41688075      -1.94202787      -2.00570139
Hf       0.19731405       1.12781998       8.82232003      -2.45110487       1.25214520      -2.09260882
Hf       6.36022000       1.03188999       6.25301000      -1.76294014       0.54111730       2.38887117
Hf       3.29082998       1.64390003       5.11239003       1.14840139      -0.89057897       5.97109093
Hf       3.80849999       3.53741002       2.32115998       1.30297837       1.56632869      -0.58894389
Hf       3.67328001       6.75318002       6.29461004      -0.14401460      -0.06209780      -2.48075250
Hf       9.81635999       3.43376004       1.61614000       1.83996139       0.80275294      -0.94148498
Hf       4.63271002       9.25656998       0.67555705       1.70504150       0.05808888       1.68112375
Hf       2.10851001       9.67399000       7.27743005       0.91723809      -0.61632770      -0.43830578
Hf       6.94276995       2.39763998       9.74122000      -0.82613152      -4.77529749       2.51122278
Hf       0.51859698       6.40127000       7.56764004       2.24053522       1.50403152      -1.14967162
Hf       7.85119001       6.19974995       9.54003001      -0.88084345       1.66003905       4.61640418
O        6.19564000       8.14631997       4.35707997       0.57579688       0.73979417      -0.70727603
O        9.01415002       6.34636004       7.74283000       2.65540412       0.53273444       6.01169323
O        5.32487998      10.52060003       2.25766004      -0.43847672      -1.88624788      -0.26957888
O        2.93261998      10.20509997       0.59833205      -0.67178003       0.10229935      -0.51436475
O        0.85694397       2.93666005       4.26246001       0.22493903      -1.67128016       1.24136756
O        6.57759002      10.21380003       7.73967995      -0.89384338      -2.61854270      -2.46135910
O        1.99453000       5.87130001       8.83375003      -2.84418749       3.00548679       0.62513956
O        1.70275000       7.81658998       5.81095001      -0.12620442       1.40421777       4.69150422
O        7.92439995       0.24735798       2.95619997      -0.11463353       1.33987713      -1.03149731
O        2.84947003       9.68612004       3.22454997      -1.09070880      -0.18506825       0.76388592
O        5.42772005      10.39669996       9.87498998      -2.19778833      -1.37710152       0.68436118
O        4.19600003       8.55332995       6.87894998      -2.65963390       0.25151490      -3.25036713
O        4.93580001       5.32206000       5.21848000      -0.16504238       1.16214231       2.50524302
O        7.65581002       5.73655998       3.32449005      -0.19021905      -1.84205521       3.69098852
O        6.05369001       5.94446002      10.07579997      -1.95438909      -0.65268960      -0.37265424
O        7.57103001       0.35741402       0.20431406       1.05943226       1.91897283      -0.47771458
O        7.03704000       7.85861002       0.41413001      -1.59090451       0.15785170       0.78067796
O        4.01083998       7.78721001       9.74753000       1.27141174       2.80743996       0.66867377
O        9.83257000       2.59640001       9.62768004      -1.19170890       1.27734258       0.21988535
O        3.23974001       1.63984000       3.27843996      -0.67038680       1.24950367      -4.64582027
O        5.54857996       2.99407998       3.42691002       0.59146053      -2.13920757      -0.44305448
O        3.10279000       4.10877000       8.40106999       1.62937354      -1.04785693       0.86702620
O        1.75990003       2.10596004       9.01270995       1.42281194       0.22338218      -0.29438536
O        0.22001404       4.98229004       0.50386198       0.65093502      -1.25749166      -1.55645767
O        9.87470995       5.57740999       5.24036005      -1.21368687       2.19989885       2.63075613
O        4.93932002       6.29271999       7.87774999      -4.10607625      -2.52945200      -1.48875770
O        7.64504005       4.17582003       9.16279002       0.85151894      -0.79009822      -2.42007025
O        7.75232003       1.55255002       7.67707997       1.55831488       4.57800445       1.88087641
O        3.43514005      10.01379996       8.55000996      -1.70476703       0.62351629       1.58612025
O        4.85249004       7.58595005       2.04414000      -0.41394463       2.59611006       0.10398178
O        9.98524004       9.98547004       4.28414004       0.85776525       0.34417109       0.87994834
O        8.49576995       2.73336997       4.34374999      -0.35965788      -0.84767183       0.03215195
O        1.23854999       8.44474005       8.64184003       1.91753907      -2.63231914       0.17756044
O        2.34186996       7.58699999       1.29973998      -1.31660289       3.09364528      -6.82873023
O        1.21101996       7.06587003       3.11056995      -5.32536491      -0.28386051       3.25506859
O       10.06409996       1.82106004       6.78078996       0.08555765       1.24798354      -0.39610523
O        2.70162000       1.95914001       0.68137697      -0.11804411       2.15429185       2.46818687
O        8.06458001       8.75826002       9.16280997       0.60256230      -0.57350852      -5.50903818
O        7.94111999       0.10796904       5.48360005      -0.15115583       1.07764797       2.60407350
O        5.47422001       2.79386003       5.91581999       1.85800786       0.00875421       0.30139225
O       10.43740396       4.47390001       8.01253995      -2.14021625       0.49291240      -2.16091237
O        3.73006999       4.85454000       0.69404502      -2.34920977      -1.93028314       1.44093910
O        8.22056001       2.63955000       1.45398003      -5.31461944      -0.78679585      -0.70326325
O        5.26286001       0.14141409       4.84595995      -0.79223919       2.13066880       1.58176661
O        2.62891999       4.77310995       3.49041998       1.07297911       0.86417224      -4.02221070
O        3.16013995       3.49645998       5.24163999      -0.01470705       0.49227866       3.28087426
O        5.46847999       2.12647000       0.60172899       0.40375751       1.37261826      -0.02438791
O        8.70965997       8.30959004       5.45963004       2.24547943      -1.81588165       4.73175000
O        9.73297001       7.60390001       0.13001407       2.02406121      -0.88901954       0.12411747
O       10.54519514       1.75240000       2.40069998       1.54886620      -0.65403478      -0.30499990
O        3.68159005       1.34043997       7.16085995      -1.25338635      -0.19628952      -2.18583538
O        5.34306005       2.27435001       8.52849999       1.63321163       2.05817797       1.58575252
O        5.18011001       5.02264001       2.44464997       1.39572190       1.55117764       1.11594144
O        6.60878002       7.27509002       6.99131998       1.62169079       2.76612505       1.60892132
O        3.49221999       7.39308995       4.35718996       2.25660106       2.57185120       5.17114959
O       10.02439999       4.95948999       2.84240003       0.78339766      -1.47531415       0.63050785
O       10.50899998       9.84442000       7.72667002      -2.29582247       2.25208556      -2.88688951
O        0.78145100       9.54402997       2.27245004      -0.79410871       0.43752582      -2.37514563
O        8.09013998       5.39160997       0.88806304       1.76040786       2.11889807      -0.24698281
O        0.07131409      10.50270000      10.29079999       0.89246580      -2.28730419       2.08285754
O        8.24709002       7.87422998       2.55736999       2.56204436       0.92894299      -1.24535253
O        7.67662999       4.63769005       6.03730995      -0.65974743      -2.80428568       2.74631739
O        1.57010996       5.45229003       6.30966001       3.17573183      -0.00488838      -0.87025786
O        1.72261999       0.22821409       5.16781003      -0.37874992      -0.21804722       1.53333122
96
Lattice="10.5306088 0.0 0.0 0.0 10.5306088 0.0 0.0 0.0 10.5306088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.08744794 stress="-0.016923857194009555 0.006569912700850716 0.010291893506576376 0.006569912700850716 -0.017387674041885508 -0.020113847987563896 0.010291893506576376 -0.020113847987563896 -0.030814852719139117" free_energy=-2716.08744794 pbc="T T T" config_type=wetmd 
Hf       8.36189005       9.32659996       7.22660996       0.86637189       1.15400219      -0.86218286
Hf       9.16397998       3.96358004       7.71496000       3.67908057      -1.70839279      -1.88857272
Hf       5.68247004       8.88786005       8.27387996      -0.45017101       0.66161506      -2.51467527
Hf      10.24280000       6.26619001       1.80951000      -1.95389628       1.67638372       1.61518891
Hf       2.03703001       1.05691003       1.78896004       0.17886928      -3.59873213       1.75425474
Hf       6.21965999       1.42775005       2.10718998       2.06129548      -2.14233306       0.37451618
Hf       6.20275004       4.38228000       4.22682999       0.49699462      -0.63594969       0.23424168
Hf       8.09500999       6.38761004       5.88925003       1.41813619       1.32497938      -1.13577418
Hf       5.06408995       9.45156996       4.18492996      -3.49365598      -0.50397028      -0.21072339
Hf       0.79748300       4.73772996       4.68871998      -1.71644689      -0.96470576      -1.75018271
Hf       5.32405003       4.13428005       7.26249996      -1.64518983       1.99402512      -2.46354363
Hf       6.61565005       6.85889996       2.05427999       1.99682384      -6.34918385       4.70458538
Hf       1.45064001       8.64013000      10.30870002      -0.37917239       1.14800764       2.47348328
Hf       8.59319003       9.56763001       0.40284202      -0.03212786      -2.42497687      -0.28938399
Hf       8.72572995       9.42962996       3.70358005      -0.94558688       0.35604864      -0.14684170
Hf       2.94458000       6.67659995       2.56332004       0.25428560       1.17828307      -1.01976428
Hf       1.49953995       3.60586000      10.03099997      -4.44922481       7.66388073      -1.82345800
Hf       3.89868001       5.97918996       9.77613996      -6.26605979       0.94872669      -0.46546507
Hf       1.30385997       8.78670997       4.25407005      -2.20926617       1.35155594      -1.53979721
Hf       9.28192996       1.74777999       5.02804999       2.80605227       0.35048541      -1.46594939
Hf       3.33845004       1.42800005       9.33190002       4.35790288      -4.85742765       1.58035234
Hf      10.37410005       0.77072599       8.87397997       0.37507324      10.58338263       5.45880029
Hf       5.78306000       1.45169002       7.10462002      -0.99273584      -3.64659982      -6.85550517
Hf       2.64642002       1.68398999       4.98200996       0.87597560      -0.68836641       0.01125535
Hf       3.85847003       3.66625999       1.81023998       4.56986991      -1.57689540       0.92143074
Hf       3.60287004       6.64797997       5.73006998       3.52820168       3.36224400       1.68463581
Hf       9.52073005       3.12245999       1.51864995      -2.19595435       2.32590266       0.66344940
Hf       4.76302995       8.93765003       0.53742204      -1.24352190       1.91182992       5.83569350
Hf       2.21250997       9.46741000       7.23594998       1.15761126       2.34749814       2.66098844
Hf       6.90027998       2.08807998       9.70846006       1.84269849      -1.24666265       1.66947085
Hf       0.74750600       6.48239004       7.70762996       2.98021674      -1.18889897       0.31482559
Hf       7.62086996       6.34436999       9.70965001       5.06380992       0.88037100       1.48385666
O        6.90166002       9.36108002       4.47311998       0.10690488      -0.44492339      -1.56543030
O        9.32743999       6.66373997       7.63792996      -0.90811877      -0.26895882       0.44256395
O        4.93384001      10.22849996       2.26075996       1.68212365       1.80950132       1.29587968
O        3.08456001      10.25660004       0.39545701       0.40906181      -0.20713153       1.42920385
O        0.90585002       2.56451000       4.97784005      -2.72783479       1.85034899      -0.22743724
O        6.50789002      10.12950002       7.01538996       1.32535101       2.06923670       1.63949420
O        1.75409004       5.68465999       9.28799001       0.97489664       1.47433305       2.38899104
O        1.45706000       8.02444996       6.12868996      -0.23323130       1.22354914       1.03697748
O        7.86452002       0.11289118       1.85889002       0.07723576      -0.40753936       0.78558792
O        2.10467001      10.39830002       3.34291997       0.28559389       0.91808866       0.44409431
O        5.83213000      10.22720006      10.17769998       0.62170128       1.70090389      -2.44575735
O        4.82669001       8.56622998       6.33665000      -3.11294038      -2.03221222      -0.57343215
O        4.93213005       5.37425998       5.27462999       0.25970177      -1.94019220       0.06111717
O        7.37556995       5.93915005       3.99721997       0.21283325       1.41708749      -0.31748335
O        5.76868003       6.29964997      10.25190002       2.74823234      -1.47886550       0.96539268
O        8.34722997       0.45262399       9.30420999      -0.73948905       1.31706690       0.51888668
O        6.93773999       8.24282003       1.02235004      -0.54089607       3.87087097      -4.04349965
O        4.40979995       8.01674998       9.42034997      -0.16573553       0.33546131      -2.27657684
O        9.86021003       3.09169997      10.01690001       1.03805510      -0.85303656      -0.63716672
O        2.92586005       2.44963001       2.90212005      -0.85497491      -2.42898756       2.21044246
O        5.69397000       2.94850001       3.07795005      -1.94908539       0.22017186      -0.02816554
O        3.40569998       4.14955997       9.71118001       3.72322596      -2.00161972      -1.46832842
O        1.87183004       2.20740000       8.75309995      -4.13603410       0.12929099      -3.20350680
O        0.54729122       4.79090995       0.94827901       0.68002759      -0.95780667      -1.26562205
O        9.30766003       4.77443997       5.66621005       1.07306243      -0.72732406       1.18256444
O        4.06631003       5.84756998       7.51215006       2.12273843      -1.69592034       2.77150861
O        7.91213996       4.42156001       9.01662001      -3.54065952       3.39324109       3.73209505
O        7.41307998       2.37815003       7.83485003      -1.09151016       0.47542350      -0.23264343
O        1.73347005      10.31709997       9.21190004       1.73132771       0.57238250      -3.03234645
O        4.94841005       7.75735002       2.43987003      -2.50521811       1.11387142       0.48146494
O       10.31379999      10.44680000       4.51333005      -1.60439484      -0.42690578      -2.10961631
O        8.42663002       2.23409003       3.17850999       0.57513937      -0.51259315       2.94951985
O        2.02244997       7.85054001       8.62775001      -1.09571227       1.37621975      -0.99308716
O        2.98351998       7.41752000       0.63528604       0.71135261       1.07004262      -0.44029557
O        0.52239202       6.59018999       3.98733004       0.31801521       1.81132200      -2.68574014
O        9.85728999       2.16568004       7.51142997      -0.54458775       0.46967536      -2.68597752
O        2.66817005       2.41172003       0.50999896       0.37837327      -0.12497368       0.48095833
O        7.81094997       8.66727002       9.28468003      -1.43749665      -1.51507960      -2.61485270
O        8.22767997       0.41869121       5.74139996       0.63467641      -0.46599758       0.88509899
O        6.20468999       2.72474996       5.58172002       0.11387471       1.57978694       0.99184893
O        0.66719126       4.57824999       7.91860997      -3.91681301      -2.39782445      -2.38991262
O        3.13294005       5.24762003       1.22977998      -1.43137142       1.39468132      -1.30529196
O        7.47758997       2.70397001       0.90794698       1.14151094      -0.16498920      -0.70318513
O        4.20275997       0.51404798       4.85534001       2.93994750      -2.11111536      -0.72525450
O        2.48413997       4.72496001       3.77562005       2.19773434       1.33841356      -2.70950670
O        3.95264000       2.31180003       6.38323004      -0.27009795       2.85977165       1.70966606
O        5.09693997       2.20883005       0.76970705      -0.59234047       0.04823796      -2.09172681
O        9.07022997       8.08866003       5.12032003      -0.44306860       0.01893785       2.07445714
O        9.64631999       7.51621003       0.07349122       2.56996998       0.47348355      -1.78523632
O        0.31458298       1.83371997       1.67901996       0.77321167      -1.02127886       0.49819974
O        4.06070995      10.52959997       7.91402999       0.34813588       0.26929679       0.68953087
O        5.10451001       2.44645998       8.66352996       0.06535550       1.00246326       0.97729560
O        5.17711002       5.39521999       2.49801005       0.40790657      -2.22596098       0.81941433
O        7.08218003       7.79805998       7.20239999       0.38512476      -2.20320651      -0.75917874
O        3.14844995       8.00938002       4.21923005       1.51735075      -0.61886378      -0.10026283
O        9.92560005       4.52050003       2.94538001       0.07874747       0.04466443       1.34292888
O       10.48890001      10.00580001       7.84162995      -2.20280967     -10.43428592      -8.88857685
O        1.42078005       8.29017997       2.15936999      -0.69282837      -2.13840087       0.16521504
O        8.36631996       5.81836997       1.14933002      -3.06061643      -1.02078052      -1.59107232
O       10.43140004      10.29459995       0.00649117      -0.12812246      -2.68458745       3.86190653
O        9.04594997       8.11529004       2.22639005      -0.14730275       1.80668649       2.95727738
O        7.05941001       4.87314000       6.64054999      -1.65452843       0.03752046       0.96852779
O        2.00643996       5.89051001       5.77474998      -4.31018000      -3.22946302       3.69616789
O        1.68912998       0.22279125       5.94359997       1.27323920      -0.43733569       0.43268313
96
Lattice="10.52483915 0.0 0.0 0.0 10.52483915 0.0 0.0 0.0 10.52483915" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.03597556 stress="-0.027396764401719075 -0.0033788711367520167 0.015614406542462513 -0.0033788711367520167 -0.02119870549792509 0.002420552746590172 0.015614406542462513 0.002420552746590172 -0.03433431238843852" free_energy=-2709.03597556 pbc="T T T" config_type=wetmd 
Hf       8.44172004       9.20254004       7.13161996       0.99943818       3.31165091       1.30018625
Hf       9.15921001       3.90035004       7.71552004      -1.64081581      -1.53567933       3.29504410
Hf       5.80025001       8.96979995       8.29184002       0.49334300       0.22472574      -2.39368503
Hf      10.22770000       6.21904999       1.92142000      -1.97041389       5.75641065      -1.57603584
Hf       1.96598996       0.86587904       1.83243996      -0.19679642       1.75167258      -0.19848325
Hf       6.18534998       1.46984999       2.18335999       4.52096583       2.84757921       0.97042909
Hf       6.11213004       4.30628004       4.29146001       1.42298578      -1.05550670      -0.35492034
Hf       8.05019003       6.42410996       5.73354000       0.23819016       0.16157588       3.30908596
Hf       4.97485003       9.23333003       4.16550000       0.43455066       4.27226195       0.44743688
Hf       0.66444604       4.59576995       4.58096003      -0.67206795       3.13045916       1.59842332
Hf       5.46926003       4.10697000       7.34360001      -0.97065751       4.66139393       3.60347615
Hf       6.69314000       6.84336998       2.21119998      -3.46586451      -0.69485754      -1.80498173
Hf       1.31538998       8.76612000      10.47239998       9.73735031      -3.70862611      -1.39816005
Hf       8.72361997       9.40690000       0.30865101      -2.99228245       2.61784860       1.37481207
Hf       8.80506001       9.43019999       3.65931996      -3.12082263      -1.71264749      -1.31941192
Hf       2.92818002       6.66873995       2.49999999       2.46334212       1.36021166      -5.08523806
Hf       1.41651000       3.98488997      10.04249998       2.72391311       0.42665819      -4.19737744
Hf       3.92074002       6.24086998       9.71892001      -3.61407558      -2.89612081      -1.74018309
Hf       1.24380002       8.77067000       4.16408999      -0.36507395      -0.63511741      -0.99032425
Hf       9.27293995       1.76364003       5.02191995       1.59975627      -2.30172853       6.63347815
Hf       3.32594000       1.39434995       9.46910001       0.58525400       1.87544860      -2.69999559
Hf      10.45200000       0.96757204       8.86784005      -1.90639989      -0.69239753      -2.93589688
Hf       5.50812005       1.54365995       6.95964998       0.88255733      -5.05490589      -3.71320386
Hf       2.46841000       1.76104998       4.98337999       3.98419271      -2.09184224       1.29831604
Hf       4.07459002       3.48679996       1.71441999      -3.71832128       2.46545895      -1.22700004
Hf       3.73791999       6.61019995       5.80461003      -5.27878338      -2.55096888       2.34958188
Hf       9.52098999       3.14291999       1.59423001      -3.41143254      -3.52701461      -0.16089464
Hf       4.80566997       9.04985998       0.49817295       0.44131710      -0.11887746       1.13894015
Hf       2.15478000       9.39981004       7.33172999       0.48672181      -0.01591111       1.66771728
Hf       6.96273997       2.04565005       9.54734998       2.62256349      -1.53850680       1.23800008
Hf       0.77891303       6.39988999       7.84040999      -2.61418083       0.99301332       5.89140196
Hf       7.65799000       6.47886996       9.71667001      -2.00489511      -5.04030994      -1.39295817
O        6.98436998       9.69855003       3.98086001      -4.65167707      -1.70722837       1.57602273
O        9.24112999       6.06381998       7.79612999      -0.19561124       1.88030199      -0.10804410
O        5.36896999      10.46329999       2.33093002      -3.49617790      -5.10494616      -0.79142520
O        3.59253997       0.06926081       0.55389503      -2.79370832      -0.12071973       1.09767504
O        0.61094397       2.71991997       5.03795002       2.41507943      -0.99141594      -1.61130887
O        6.53340999      10.36359998       7.36374002      -0.57910621       2.01824033      -4.24445915
O        1.82739004       5.87328997       9.61475999      -0.55380472      -0.96351709      -1.77241488
O        1.66463003       8.12121996       5.89017003       0.62300548       0.02756259      -1.30087779
O        8.12492996       0.09446085       1.91824003       0.64757823      -0.42930961      -1.46656163
O        2.30084003      10.44459999       3.69264003      -0.30120143       0.13481806      -0.89803110
O        6.12641004      10.49409999       9.55994000      -0.80030953       0.24638809       4.38266402
O        4.25091002       8.31908999       5.96131005       3.21538787       4.82336218       2.08004654
O        5.02527001       5.30395996       5.45658002       0.73220281      -0.76861283      -1.07209006
O        7.51117997       6.01842003       3.80858997      -0.35731908      -0.02522605       1.10932015
O        5.64796001       6.33460999       0.05966089       3.30247802       0.47871675       1.06734840
O        8.54351997       0.02175642       8.95844997       1.53075351      -0.30374487       3.23692991
O        6.87032998       8.67805004       0.66705799      -0.19446153      -2.97831062       1.24309097
O        4.35847998       8.08071996       9.04592001       0.17056052       0.43494632       1.97981117
O        9.67218004       2.47707004       9.74768997      -1.85759388       2.13894307       1.85671054
O        2.50527998       2.38427001       2.94349997       0.66579325       0.16396471      -0.30257808
O        4.93572004       2.88777000       3.38659002       2.33286892      -1.09250650      -1.08335323
O        3.63218998       3.77307001       9.13375000      -1.55570816       0.78734589       1.78382541
O        1.40429003       2.02661998       8.77442000       4.44028358       3.00884083       0.29382810
O        0.25403804       4.57887000       1.08531005       1.13895832      -1.13563185      -3.24323717
O        9.40026998       4.18698004       5.90224002       0.82868600       2.24570370      -5.19884680
O        4.43739996       5.84274005       7.81875997      -0.25576829       0.69683275      -2.13361579
O        7.41140997       4.54407004       9.33494999       0.77166880       0.18689518       0.04214264
O        7.23036000       2.60684005       7.63037998       1.81671367      -0.43303216       2.36229941
O        1.84834005      10.32660002       9.25889003      -1.81663931      -0.82056883      -1.02592866
O        4.82522997       7.83818998       2.31303001       1.82513973       0.67595143       0.44855849
O       10.29079999      10.42889998       4.01841000       2.77429189       2.86873090       1.94256946
O        8.47320005       2.47734001       3.52052996      -1.87533856       1.01440022      -2.49066890
O        2.06631999       7.76493005       8.40562995       0.01604704       1.43605690       0.82419886
O        3.20945003       7.69627000       0.43840796      -0.25080855       1.53911884       1.93526242
O        0.28748903       6.83419000       3.61183000       0.85809166      -2.08936259       4.71442161
O        9.77673000       2.02093004       7.10080996       1.47626264       1.02548885       1.41018006
O        2.37173998       2.41927005       0.39327903       1.21266782      -1.10330943       3.82040669
O        7.68043001       8.14475002       8.73062004       0.05217882       0.28283192       1.68596296
O        8.41291998       0.43512295       6.37320005       1.03445303       0.74882705      -5.58105379
O        6.33330996       3.05561003       5.76445998      -0.76580451      -1.13872032      -2.97450347
O        0.49899904       4.40817995       8.29083995      -1.29877786      -0.70174018       0.57200630
O        2.96486003       5.13768002       0.82179596       1.98499047      -1.56216532       4.06532952
O        7.48033998       2.59373999       0.96341599       1.17193216       0.26523934      -0.10567444
O        4.51801002       0.69382897       4.74398000       0.16952964      -1.85986004       1.42432136
O        2.80125004       5.25823995       3.70539003      -2.66832744      -3.18577687       2.61620879
O        4.02498003       2.92617998       6.66970003      -2.21756890      -1.68881403      -2.50407910
O        4.99683999       2.14969998       0.61792299       1.00800214       0.36402085       1.81614470
O        8.79807005       8.33898004       5.51949003       3.12743121      -2.24264972      -6.11303466
O        0.20426082       7.39878995       0.02316086      -6.27601603      -4.03652916      -0.29407186
O        0.22526797       1.70772998       1.51903004      -0.20154275       0.21176560       1.55926143
O        4.05721003      10.39480003       8.23088005      -0.25992115       1.12480273      -2.00628565
O        5.30148999       2.40070002       8.71278001      -2.09113709      -1.56637878       0.31615543
O        5.40153995       5.16025001       2.66483002      -0.15981717       1.44667606      -2.79906759
O        6.84125996       7.73859996       6.44466002      -1.37928212       0.30893632       0.83251518
O        3.31501995       7.70318998       4.07499996      -0.65238006       1.32468545       0.07350552
O        9.84715002       4.64484001       3.05281001      -0.08663008      -1.62566706       2.45563649
O       10.46569997       9.08534995       7.22026005       0.75035395       1.38312137       2.78635599
O        1.48344998       7.99758004       2.21047997       1.05872489       1.63242775      -1.36610257
O        8.06937997       6.10541004       1.07181005       3.13644154      -0.12226043       1.00459186
O        0.07276084       9.93002997       0.45556082      -2.73023354       5.06871261       1.63349005
O        9.53053002       8.33940998       2.25656004      -2.34245055      -1.34238194      -1.37360983
O        7.06821001       5.22300995       6.93534002       0.86752971       0.02850486      -1.69319691
O        1.44643001       5.70248004       6.36460999       2.89639232      -3.17911886      -7.28338085
O        2.18915002       0.59389499       6.46110003      -1.08091419       1.61099291      -2.13887525
96
Lattice="10.50886809 0.0 0.0 0.0 10.50886809 0.0 0.0 0.0 10.50886809" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.51647555 stress="0.0035479368667617 -0.006209665707787116 -0.014461553201563232 -0.006209665707787116 -0.005531464343534628 -0.011882033187136619 -0.014461553201563232 -0.011882033187136619 -0.028580776348574716" free_energy=-2714.51647555 pbc="T T T" config_type=wetmd 
Hf       8.92575997       9.25961000       6.93927999      -7.49779511       6.68656472       6.62027644
Hf       8.59252996       3.99817999       7.69977997       5.23955001      -1.57373481       1.00663390
Hf       5.79294996       9.28806003       7.79884003      -0.85968977      -2.55170750      -1.60130195
Hf      10.03369995       6.44052995       1.90727002       3.26997396      -0.34204071      -2.59337348
Hf       1.62958001       0.79778902       2.21760005      -2.74204172      -3.55486759      -5.75484441
Hf       6.79781002       1.27213001       2.48245999      -0.45844265       0.53179852      -2.70050832
Hf       6.23461004       4.04727995       4.18457001      -2.79340853       4.59364461       1.99415058
Hf       8.29083003       6.44220002       5.72214005      -1.41750724       0.86614462       0.78518988
Hf       4.64027005       9.09602003       4.06112002      -0.26353078      -3.51740937      -0.68960301
Hf       0.52570896       4.81618997       4.48400003       4.56461625      -1.23992624      -2.30908351
Hf       5.59351003       4.39310998       7.80151002      -2.03039006      -3.41899301       0.09361739
Hf       6.64580997       6.54828000       2.12895995       0.36899317       3.81492132       2.77553571
Hf       1.53799996       8.57291001       0.02023188      -1.50865091       0.40568092       0.77369529
Hf       8.55503001       9.21803997       0.32100000       3.42962905       0.68987839      -1.09229136
Hf       8.46858995       9.46175995       3.54833003      -0.27618553      -2.42060575       2.47739447
Hf       3.21753997       6.63932999       2.33720001      -2.54888893      -2.74835080      -2.95839423
Hf       1.82518998       4.25933997      10.15219994      -3.78564121       0.07505667      -1.38944124
Hf       3.98403001       6.62068001       9.64597999      -4.62537831       0.71066279      -1.35360149
Hf       1.16112000       8.45370004       4.01873996       2.89110820       4.74541262      -0.97276533
Hf       9.52730997       1.80958001       5.14266004       1.60986944      -3.22145381      -0.96243160
Hf       3.55614001       1.62155996       9.66035003      -0.24276366      -0.30651362      -2.61428785
Hf       0.10633188       1.52213997       8.54020999       1.15205528      -0.14718821       2.67525390
Hf       5.04141004       1.35405998       6.30604996       0.91216239       1.68890070       2.99329496
Hf       2.52364004       1.65321004       4.95043004      -2.48576267       0.00606435       7.51294288
Hf       4.09486000       3.32453002       1.67124000      -1.35709193      -0.38241570       2.76450079
Hf       3.28829996       6.55511003       6.15342998       3.90637027       0.47440070      -2.41787199
Hf       9.16484996       3.13205001       1.72209000       4.82342468      -1.55797673      -3.88021355
Hf       5.17078997       9.38976002       0.75493995      -2.71753390      -0.66348019      -0.72356090
Hf       2.37107997       9.50770998       7.43247998       0.38985917       1.54110034      -2.86466388
Hf       7.21263004       1.69480005       9.50858999       2.51504474       1.58795817      -1.79181989
Hf       0.37611397       6.60180997       8.09103995       1.50013975      -5.54109858       3.50140986
Hf       7.56447998       6.25944996       9.74921995       1.08116626       2.04587931      -2.10591760
O        6.58803000       8.45291997       3.74353005       1.46683308      -0.78562205       1.35946334
O        8.80919004       6.14957995       8.09806996      -0.48020293      -0.04959112      -1.75375627
O        5.60521996      10.24569997       2.64457000      -1.18322093       1.58697890      -0.88382112
O        3.44475000       0.00423192       0.26473194       0.18223468      -1.26814889       0.23264576
O        0.94795602       2.77073001       4.90989996      -2.48808786       1.20918028      -1.26091572
O        7.00158002       0.19463191       7.33268997      -2.11360512      -1.51847339       0.95508311
O        1.16556000       6.41589001      10.20069995       3.27329898      -1.36983812      -3.57031887
O        1.83298000       8.47908001       5.78690998       0.37672625      -1.43822840       0.58261335
O        8.21221004      10.35479999       1.87983999      -1.35577291       2.23332404       1.44001836
O        2.64780999       9.42673999       2.94653003      -0.41482152       1.89721491       1.45702986
O        6.41900999       0.12633194      10.30040000      -0.64933592      -2.06478052       0.73409165
O        4.41875004       8.47908999       6.11005999       0.55161429      -1.56309039       0.68847089
O        4.45992999       5.05878004       4.97812995       1.68396215       0.38345422       0.27411029
O        7.63830005       5.94739995       3.97482004      -1.07777921      -0.89166228      -1.06306249
O        5.65917995       6.02697005       9.79572001       4.06725411      -2.08076863       2.28488435
O        8.87311002       0.42293192       9.48103994       0.42774089      -3.24411431      -0.95671707
O        6.75048996       8.12739002       0.83317196       0.46916630      -1.76784072       1.51758821
O        5.12546995       8.40277995       9.39960998      -0.16920556       0.51223621       0.62342353
O        9.31339996       2.57698999       9.86762999      -0.25831098       0.98035549      -1.38264870
O        2.91058003       1.77097000       3.15863997       3.74033634       2.77943998      -1.47350133
O        5.51100995       2.44981997       3.31394003      -1.52439134       1.27014040      -1.99612711
O        3.33317998       4.01129002       8.88984003       3.42147665       2.91150065       1.57162983
O        1.93251001       2.36960000       8.79628000      -3.71229635      -2.22979333       1.17378283
O        0.11433186       4.13773997       0.72317795      -0.69152023       1.07982466       1.77181626
O        9.85239003       4.77496000       5.97773001      -4.39490591       1.84264451       0.60978822
O        4.64353000       6.02960000       7.72842998      -1.61153876       1.05916630      -2.36581095
O        7.16736005       4.28004003       9.20546001      -0.21297028      -0.23642601      -2.28812470
O        7.70215004       2.29484002       7.61087001       0.30876397       2.73757946      -0.20819305
O        1.44988005      10.13270000       8.97095998      -1.43983844       0.54824555       1.45608045
O        4.66286002       7.95520999       2.27456999       3.29718747      -1.12820003       1.29017592
O       10.20519995      10.32259998       3.70606005       3.32343998      -1.34108401       1.03514438
O        8.25815996       2.15680005       3.51505002      -0.76155424       1.20715086       1.60214389
O        2.84468996       7.93045005       8.55287002      -2.29589181      -1.00929256      -1.16316406
O        3.31888003       7.78872997       0.57949398       0.07574102       0.79592046      -1.37646953
O        0.05405415       7.01377998       4.03274997      -2.91546405      -6.58651752      -0.46801475
O       10.02069996       2.37960003       6.93035995      -1.39695452       0.50574080      -0.09780781
O        2.45704997       2.40230003       0.79015402       0.18903676       1.35716762      -0.26498443
O        8.00341995       8.15022999       9.42451001      -1.20405160       0.07646657      -4.31671775
O        8.38117004       0.12233195       5.42309003       1.04586746       2.64783070      -1.44598519
O        5.77867996       2.93975002       5.57224996       0.83610767      -0.91045614       2.22194902
O        0.25360000       4.58064998       8.45675003      -0.71666173       0.34436411       0.88702180
O        3.24725001       5.10532004       1.05023999       1.37329137      -1.32985606      -4.15376808
O        7.34958004       2.40702996       0.99747296       0.58043400       0.46519787       0.51553883
O        3.97274002       0.06233188       5.08398998       0.23070620       4.37578264      -0.07945751
O        2.14391996       4.81522999       3.01216001      -1.75992085       0.41281423       2.83484180
O        3.22158998       2.61597001       6.53809995       2.48747804      -2.55901871      -3.41398321
O        4.94531002       2.08875996       0.46854997       0.75040434       2.30708180       0.76401809
O        9.17795000       8.46913999       5.47144995       0.68421944      -7.02879883      -8.39091235
O       10.02989994       7.65688004       0.16293191      -1.06687565       1.62578353       0.24658690
O        0.05812444       1.77615003       2.38084996      -1.92288480       2.78904039      -0.58278498
O        4.12890001       0.10763193       7.50768995      -1.26681071      -1.80547841       3.62966047
O        5.33821001       2.21418004       8.21484997      -0.84316502       0.93199005       1.55957821
O        5.49802004       4.95634002       2.23716000       0.35497586      -0.25823910       0.73556839
O        6.99643005       8.07985998       6.78487003       2.86666362      -1.58787689      -0.31042143
O        3.07223995       7.04348004       4.09903003      -0.76565977       2.37701891       5.51686892
O        9.70318995       4.36437001       3.13466000      -0.18190412       2.35116244       0.84549266
O       10.39930000       8.38590996       7.55462003       3.12232862      -0.72422258       2.05824231
O        1.43559997       7.48793002       1.97455999      -2.70915149      -0.55247330       0.96771359
O        8.06588004       5.62098998       0.95181403       0.89416728      -0.31469642       3.17110539
O        0.49652899      10.02259996       0.98075504       1.12611939      -0.82449552      -0.31253994
O        8.87735003       7.91749997       2.20052997      -1.12887953       0.68561401       2.06409656
O        6.99343996       4.86465004       6.30753003       2.07998594       1.07129338       1.22560978
O        1.65550003       5.77954999       6.71507003      -0.62104022       1.05624602      -0.88897777
O        1.13929003       0.39997204       6.47146995       0.00385248       0.77782614      -0.63281145
96
Lattice="10.48854776 0.0 0.0 0.0 10.48854776 0.0 0.0 0.0 10.48854776" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.60138304 stress="-0.03649060100552929 -0.007524981293248441 0.013371202632642985 -0.007524981293248441 -0.060957183497805795 0.019836492024288065 0.013371202632642985 0.019836492024288065 -0.055391903662710094" free_energy=-2710.60138304 pbc="T T T" config_type=wetmd 
Hf       8.65114005       9.54722997       7.40002999       1.07920635       6.46620069      -3.14001589
Hf       8.80483996       4.06750004       7.36126998       4.79024722      -3.33142672       3.18979004
Hf       5.84786002       8.19003003       7.48460996       0.56495744       3.66635481      -4.23965217
Hf      10.10229996       6.36759997       1.73057000      -2.94799554      -3.21891665       4.04725282
Hf       1.34566002       0.68666099       2.22152004      -3.67688997      -4.36602216       2.03944410
Hf       6.99574000       1.43953996       2.44609002      -0.40764135       2.69524192       1.48183967
Hf       5.79775004       4.43680999       4.91054004       4.60842220      -4.08604400      -6.26188606
Hf       8.24555997       6.56251001       5.75606005       1.88061720      -4.45671781      -2.78937256
Hf       4.45902001       9.18289998       3.81889996       3.06144803       4.02516394       2.07183957
Hf       0.80574104       4.80084000       4.41827001      -1.01037114      -3.73865801       1.46531562
Hf       5.52413005       4.38574996       7.99631998       2.63501141      -9.02241058       1.79908240
Hf       6.78140999       6.72516001       2.20016001      -0.69259088      -5.43969426       5.43660451
Hf       1.37270002       8.40156002      10.48079997       1.78065120       4.32711285      -0.17672392
Hf       8.58859002       9.19523000       0.12305227       0.55910788       2.97997207       1.80695613
Hf       8.10164000       9.03112000       4.31367003       2.03871461       2.74689441      -5.46569761
Hf       3.48175996       6.36103005       2.15681000      -1.89135587      -2.70836731       1.39138312
Hf       1.83521005       4.36244996       9.80139999      -1.66060942      -2.30323143       1.43197413
Hf       3.90663005       6.52196003       9.41357996       0.35211428       5.36057243       1.23169867
Hf       1.21099996       8.25259002       4.04170996       0.24956586       2.34867641       1.17933746
Hf       9.56394001       1.78648004       4.39514004       0.19802340      -1.04501642      -0.11083514
Hf       3.71216000       1.83518005       9.84025996       0.11707265      -2.30147937       1.85279038
Hf       0.27335222       1.51530000       8.40674996       2.50044483      -0.01942735      -1.08666717
Hf       5.55734004       1.29087004       6.96645000      -3.51608296      -1.18206048      -3.89150073
Hf       2.25971996       1.39761000       5.16478002       1.57775395       1.50241599       0.10173006
Hf       3.60496001       3.18217001       2.38798997       2.73692429      -0.72129152       1.42133965
Hf       3.49303997       6.85954999       6.02352998      -5.24019839       1.31268927       1.43824922
Hf       9.53438999       3.38059005       1.01989999      -2.27349047      -1.88636954       3.19564974
Hf       5.06858997       9.00753996       0.68664002      -0.62725425       7.04209604      -3.97742869
Hf       2.39055002       9.81510999       7.41195002      -1.46609962      -0.91862267       5.65647561
Hf       7.67475002       1.78772996       9.33446998      -6.20448884      -1.28825075       0.04834393
Hf      10.38599997       6.67626996       8.41101996       3.16332253      -3.43186677      -0.98104404
Hf       7.37587004       6.54079998       9.69098999      -1.45114108      -4.87224346       2.11852615
O        6.40764996       8.00130005       3.76013000      -0.33944998       2.89389130       0.51113819
O        8.56153995       6.29986000       7.72676997      -1.54893997      -0.41337552       2.30505970
O        5.63902999      10.38680004       2.39368001      -1.26726091      -1.26450319      -1.20627459
O        3.70520997       0.06707374      10.30113671       3.23232107      -4.21551595       3.01662219
O        0.90361702       2.71822997       4.66935997      -2.05143719       0.95136580      -1.31073450
O        6.75416001      10.21989997       7.44509005      -2.48565034      -0.55167999       1.08697342
O        1.65488002       6.09187996       9.37927003      -0.24780410       7.27346296      -1.68669466
O        2.44256000       9.85883004       5.59848000      -0.69918547      -0.95129396      -5.14890030
O        8.34792998       0.07965223       2.90866005      -1.61175829      -0.64454971       0.40541079
O        2.18783995       9.06487005       2.37576001       1.39595104       2.10803428       3.55511857
O        7.12691996       0.12285226      10.39970001       0.91818573      -0.45595952       1.46826974
O        4.58463002       8.48573995       5.91004001       2.92233739      -0.67986212       2.75584594
O        4.47539998       5.61856001       5.10506001      -1.13768784       0.44161007       0.61072147
O        7.31829998       5.74812001       4.13126003       0.61942801       0.25826936       1.29472959
O        5.55600002       6.02905996      10.36780003       1.98416150       0.40309811      -0.02230654
O        9.43833000       0.07859121       9.23553005      -2.56127500       0.56334863      -1.03931113
O        6.91526001       7.99310996       0.85323497       1.18425039       3.72066523      -4.63825870
O        5.46324004       8.26382997       9.24297996      -2.07278147       0.23721731       2.63972340
O        9.22946997       2.72304999       9.38971002       3.47138158      -0.04086454       1.29041469
O        3.13636998       1.51585002       3.26525997      -2.40143573      -1.43600510       1.90863088
O        5.16761004       2.94351999       3.69845000      -0.05613656       0.67007688      -1.34092351
O        3.72461998       4.92624999       8.60777001      -2.29993842      -6.46164373      -2.42197112
O        2.15511002       2.57296002       8.93327999      -4.51967302       1.83760098       0.16007387
O        0.40292197       4.74898997       0.89014396       4.05914709      -0.07344269      -5.33874709
O       10.01009996       5.20913001       5.94749000      -2.48373078      -0.22632493      -0.03203004
O        5.53159003       6.14167004       7.80148000       1.17608207       8.43644898      -2.34744618
O        7.32592998       4.33539003       9.08800002      -0.80889589       1.14272901      -1.16426565
O        7.15064002       2.20613995       7.40388999       5.32773346       1.05762032       1.27706871
O        1.43022005       9.91336000       9.29391004      -0.76500647       0.54345417      -1.53725050
O        4.57546995       7.91388996       2.08259996       1.87836469      -0.44848374       2.71309632
O        0.26297002       0.18881704       3.97800997       2.75868064      -1.62514733       0.09905023
O        7.84093005       2.60685995       3.93982001      -0.94020913      -1.50856900      -0.28436096
O        2.88382002       7.85193002       7.75883000       2.39944554      -0.60325981       2.30243923
O        3.37540000       7.98556995       0.15509101      -1.61112787      -0.50897241       0.09723446
O        0.69075226       6.43377001       3.55108003      -0.81241609       3.28534179      -1.68396109
O       10.04449999       2.53697004       6.87664003      -1.54979569       0.35631212       0.25225658
O        2.27578999       1.67967002       1.07920003       1.17140929       5.47318361      -4.00558174
O        7.79537996       8.38017996       8.84684995       0.36323645      -0.48360121       1.65533257
O        8.92964005       0.35195224       5.62794003      -2.96052722      -3.40050490       0.93058030
O        5.29888995       3.31690999       6.38349001      -0.52513578      -0.48058153       1.49831793
O       10.41870001       4.58911996       8.56406004       0.86676364       1.69437829       0.67460001
O        3.30863998       5.21363998       0.56036199      -1.52630659      -0.51375740       0.82923932
O        7.60722999       3.09734996       1.25724995      -0.45889570      -3.67089737      -1.18045813
O        4.84404999       0.18340600       5.04385997       1.09569904       1.21874633       0.72908516
O        2.54294001       4.70124002       3.44474996       1.41155828       0.42084687      -2.03496182
O        2.98166999       2.76285004       6.16407998      -0.39100720      -1.33976751      -0.39569595
O        4.65851995       2.78999996       0.79432405       0.34048170       0.60843739       0.69367120
O        9.61027998       7.75976001       5.03429001      -0.45580120       2.13509648      -1.30935655
O        9.89175999       7.24906004      10.46970005      -1.98058633       2.31805399      -5.52230794
O       10.02730003       1.87162995       2.26637998       1.19717565      -0.17785623      -2.00563326
O        3.33295002       0.81511403       8.10561002       1.72143682      -2.08008153      -4.58062888
O        5.34871003       1.91116003       8.75695995       1.65254217       2.19930928       2.33092318
O        5.14438997       5.41467995       2.63617995      -1.01658579       1.02332514      -0.77367904
O        7.41374996       8.43863997       6.01705005      -0.55622766      -2.03255295       3.28368653
O        3.18957996       7.76573996       4.27310002      -2.62430684      -2.87122168      -1.99261719
O        9.93970996       4.22688999       2.71544998      -0.06334733       2.62190546       4.84396179
O        9.98521997       8.38220005       7.73491999       3.68121750      -1.66637036      -0.13139464
O        1.21403000       7.26737000       1.41644995       2.42074180      -3.28589238       3.18346172
O        8.08644996       5.56667999       1.06929003       0.28537380       1.57766575      -2.20873566
O        0.31255222       9.73556002       1.20377996      -2.83555231      -0.86058360      -2.62512404
O        8.64045002       7.61547001       2.48123998       1.37831748       1.66673635       1.02176332
O        7.39113004       4.60985005       6.38337002      -4.52788243       2.56670099      -2.92877177
O        1.49443996       6.74618001       6.07974996       0.81289620      -0.40526443      -1.68707169
O        0.54549395       0.32269402       6.94086004       1.64004301      -0.46182053       0.87615485
96
Lattice="10.47729121 0.0 0.0 0.0 10.47729121 0.0 0.0 0.0 10.47729121" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.03834273 stress="-0.03217593284082454 0.006360889153975602 -0.013945820878876228 0.006360889153975602 -0.05775697208950311 -0.025070204719342265 -0.013945820878876228 -0.025070204719342265 -0.0505817390029912" free_energy=-2706.03834273 pbc="T T T" config_type=wetmd 
Hf       8.66349996       9.74774998       7.38158997       1.26017501      -2.25740457       2.73381370
Hf       9.04806003       3.70710001       7.33796997      -0.49461378       0.73226569      -0.68558316
Hf       6.12237002       8.36555000       7.54751998      -2.16180758      -1.34553640      -0.29037275
Hf      10.10699996       6.28149000       1.93990997      -2.08517022      -1.02893483      -3.26997448
Hf       0.98585705       0.50661496       2.23156004       3.94614067      -0.24326508      -1.81740947
Hf       6.30817001       1.69788003       2.55749002       2.29054676      -1.23541698       0.51293433
Hf       5.77028002       4.16231997       4.73153004       1.51981326       1.99186460       2.80757735
Hf       8.45985002       6.24581001       5.72587003      -2.19959000       0.69460469      -0.00942875
Hf       4.48990003       9.72579000       3.71281998      -3.87339214      -9.98252806      -1.17129716
Hf       0.91971601       4.32602996       4.53465996      -1.02660443       0.65677996      -2.35197761
Hf       5.80526003       4.23158000       8.24724996      -2.38116652       0.47341618      -4.88486435
Hf       6.61133996       6.76450004       2.44892003      -2.37073283       1.31969504      -2.68391581
Hf       1.38865001       8.54221002       0.25270881       5.32826311      -8.49536021      -0.65876913
Hf       8.76956001       9.45340002       0.34670876      -2.35091031      -5.97488244       0.28442111
Hf       8.15165002       9.22682996       3.99950999      -2.67631222      -0.62195974       0.89641068
Hf       3.29384002       6.48744002       2.24646000      -0.31593297       0.63483361      -2.67956627
Hf       1.79293002       4.41517997       9.22211005      -0.48000942       2.09973469       1.55463902
Hf       3.92947004       6.65450996       9.47333003       1.12228923      -0.16887963      -1.77843104
Hf       1.20758000       8.57606005       4.24811998      -1.93923032      -3.43151712      -0.38070307
Hf       9.29048998       1.62605998       4.03365004      -0.65312821       6.85597797       1.76065557
Hf       3.56992995       1.82415004      10.28560005       2.22439392      -4.37464992      -8.16175463
Hf       0.48123697       1.26773998       8.23833002      -2.85745902       5.72331478       8.19165898
Hf       5.62990003       0.98793302       6.86349997       1.41569890       0.64310631      -2.22659044
Hf       2.20106001       1.24566003       5.14544999      -0.52532729      -1.15527916       5.02112764
Hf       3.31530003       2.89133005       2.62990005      -1.40526894       2.84127191       2.31056642
Hf       3.43267995       7.12951001       5.90094001       5.54190738      -1.67717347       1.44690620
Hf       9.60354002       3.37552999       0.89769903      -2.79155514       1.20693387      -3.69314463
Hf       5.21946996       9.29563004       0.38966104      -0.74632353      -0.90651063       1.18080858
Hf       2.48894004       9.46485002       8.00702003       0.55190682       0.00171665      -2.62110418
Hf       7.46772001       1.79163995       9.64536003      -1.03985290      -3.28653272      -0.99696441
Hf       0.04150883       6.88664996       8.14128997      -0.11108067       0.66936578       3.39099845
Hf       7.12145999       6.44287004       9.68433995       8.06585050       5.57865498      -0.00212552
O        6.57554000       8.52376003       3.51261005      -5.25122095      -0.33641772      -2.40979796
O        8.58871002       5.93824001       7.76701001       1.66516419      -0.07674562       0.63660093
O        5.11451998      10.35789996       2.06822001       1.50079390       2.16949229      -0.71587023
O        3.76143995       9.94717998       9.51101999       1.95929452       3.13415713       1.57365889
O        1.24596995       2.23901002       3.69117997      -0.50381453       2.77560623      -3.38011633
O        6.57029004      10.35739999       8.26094996      -0.06634061      -1.15178863      -0.46832243
O        1.89706005       7.49908001       8.94890996      -2.10504822       0.19869646      -0.95344695
O        2.66480001       9.36418002       5.21642998       0.49058860       0.07649160       1.32431601
O        8.11856997       0.43968696       3.19972000      -1.87402765       3.27023152      -1.31993423
O        2.44561005       8.90824005       2.20589004      -2.76997015       2.94210089       2.30395706
O        7.04389996       0.01510878       0.28070874      -0.61698754       1.32978561       0.59504672
O        5.26425001       8.46421004       5.77615998      -1.06506675      -0.13084594       0.65993563
O        4.70204998       5.23696002       6.03301999      -0.48453250       0.63134695      -2.18234613
O        7.51345999       6.66467000       4.05851003       2.12927234      -3.44231222       3.34810264
O        5.70398004       5.39139005       9.83631002      -5.67905965      -4.15790121       3.19944117
O        9.33417997       0.13950880       9.41171004       0.62128190       2.43664946      -4.22156679
O        7.27998005       7.85512005       0.56780904      -1.74002058       1.82469518       3.77991546
O        5.57629004       7.97020000       9.62968003       0.14390418      -2.99995355      -3.34392804
O       10.06300005       2.73062003       9.55218998       0.48546001      -0.71153361      -1.94109393
O        3.07612002       0.78442704       3.53318996       1.64939942       2.15115871      -3.29100718
O        5.05038995       2.86214995       3.50436002      -1.09056429      -2.25578632       1.42360441
O        3.40029003       5.11103995       8.35058005       0.49692708      -0.12643617      -0.65517621
O        2.55031999       2.80220004       8.62682001      -0.55288041      -3.67091991       1.08672225
O        0.19770879       5.03305999      10.43469997      -0.97207457      -1.00256086       2.35646772
O        9.59526998       4.89958003       5.13190998       1.62715005       1.03097064       1.00848955
O        5.89617997       6.38789999       7.79969005       1.73981960      -0.99736215       0.17422734
O        7.49683996       3.71771005       9.16705000      -0.25127986       2.51455426      -0.50330220
O        8.24499996       1.92332997       7.77925996       1.33765081       0.57456778       1.15419049
O        1.68772000       0.26700884       9.27024000      -0.90148974       0.48367487       2.06126726
O        4.81063003       7.78314997       1.95918001       2.70496746      -0.54230988      -0.62521604
O        0.79994401       0.13200884       4.03795002      -3.26135238      -2.14112662       1.68904870
O        7.61113998       3.05718001       3.83150998       0.01752043      -3.00678814       0.13650572
O        3.85847004       8.17077003       7.79362998       1.07643296      -1.21421976      -1.28617186
O        3.36086996       7.95812000       0.16969000      -0.08835781       2.94187342       2.65292916
O        0.15070902       6.79958996       3.62253999       1.30892308      -0.04868291       2.81435864
O        9.90688998       2.67962999       5.78322995       0.11564006      -1.79239185       0.04481293
O        2.47380004       2.80187001       0.86582805      -4.53616951       1.21819890       1.74720860
O        7.94669996       8.20987003       8.92654000       0.96556204       2.19701745      -3.12722341
O        7.75128004       0.36490876       6.24365996      -0.28156626       0.75247752      -5.25242066
O        5.55648000       2.87374999       6.34452003      -0.07896798      -0.45784116       0.94415216
O        0.54090881       4.99721005       7.77113995      -0.02007588      -2.09507088      -0.45626865
O        3.00658999       5.60750996       0.42530877       0.50636673      -3.19742667      -1.27028223
O        7.42875999       2.54348995       1.22679996       1.90459880       0.41247920      -2.63963452
O        5.43509995       0.24000802       4.68533001       5.19403318       7.08112404       4.64859536
O        2.44143003       4.88941999       3.18631996      -1.75839049      -3.23455282       0.75872199
O        1.96154997       3.18152000       5.51429004       3.06664206      -0.42233780       3.37628567
O        4.66398997       2.05650996       1.35936001       0.58227401       0.92547565      -0.64674329
O        9.71191000       8.80040002       4.76400001       5.98883026      -1.27062141       3.39525285
O        9.99088003       7.75137004      10.21740001       1.03283189      -0.31227738      -0.43474831
O       10.09590000       1.76476004       1.96384995      -1.44363508      -1.97413621      -0.39891636
O        3.77864000       0.75369997       6.76891999      -3.25472542      -0.98192146       0.08355317
O        5.34946004       1.96035996       9.06277999       0.80305708       2.26117153       0.31138965
O        4.91526003       5.09287998       2.93169999       2.05881134       2.31963604      -0.49230765
O        7.78478002       8.28998002       6.37395000       0.75833195      -1.20621639      -0.78588218
O        3.54335996       7.20523002       4.02110002      -1.46878950       1.48427735       1.18804326
O        9.83654000       3.97768999       2.54525003       2.88608192       4.64339633       5.21933839
O        0.13990882       8.54909004       7.32385999      -1.42926902       2.35118862      -0.14696242
O        1.32926001       6.96306001       1.46460000       0.47477904       0.37720099      -0.21242094
O        8.16855995       6.01058005       1.33288002       0.01067488      -2.82167105      -0.22611702
O        0.32990884       9.84987005       0.72007499      -3.70780472       7.20990020       3.86596521
O        8.96813003       8.79982000       2.25158004       1.45874139      -0.66612036      -0.14130392
O        7.48754996       4.32041999       6.27060001      -0.95661202       1.56433563       0.20591748
O        1.59460003       6.89287002       6.12404000      -1.70964939      -0.14888922      -0.91579266
O        0.93569304       0.31980884       6.88455000       2.37641915      -2.62647232      -7.05224294
96
Lattice="10.45861929 0.0 0.0 0.0 10.45861929 0.0 0.0 0.0 10.45861929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.41852414 stress="-0.019019141194798292 -0.0007041448210851337 -0.016898867152661926 -0.0007041448210851337 -0.044446076921558844 -0.01585371291794099 -0.016898867152661926 -0.01585371291794099 -0.019219964746847965" free_energy=-2710.41852414 pbc="T T T" config_type=wetmd 
Hf       8.83596995      10.00909999       7.20059999      -0.87209230       0.14191918      -1.21579650
Hf       9.39901996       3.69647003       7.17975000       2.06929552      -0.81108238       0.43340527
Hf       6.25167995       8.32460004       7.33160999       1.34349412       2.96691769       1.54404914
Hf       9.67259004       6.48955999       2.23912000       4.46358334      -3.88527864      -2.21279367
Hf       0.89418800       0.76194200       2.37920003      -0.83655843       4.85622172      -0.79720520
Hf       5.86945998       1.81766996       2.22258001       1.56756448       0.85325892       0.62368602
Hf       5.99272997       4.44049997       4.93126002      -2.38525559      -2.60585585      -1.42365299
Hf       8.47119004       6.40800001       5.65679002      -3.26591451       2.15644454       2.48420070
Hf       4.24401996       9.20599004       3.71813998       2.05035490       5.10192587       1.47012379
Hf       0.85824905       4.15858005       4.80122999       2.31412091       0.77754366      -2.92508330
Hf       5.98841004       4.34913996       8.01025003      -1.82320172      -3.43402938      -2.58419726
Hf       6.48780995       6.55501003       2.32581997       3.05173621      -2.93773140      -2.91596532
Hf       1.48044005       8.81784003       0.79307898       2.54959026      -2.94275649      -2.81848917
Hf       8.59126001       9.12126999       0.44964805       3.64315745      -1.02532724      -2.13871372
Hf       7.96792996       9.58203001       3.96571997       2.12954056       1.04127587      -3.40999541
Hf       3.35182998       6.05468003       2.21212003      -3.40480461       0.42745916       2.37524986
Hf       1.93504004       4.60868995       9.35413000      -2.34352719      -6.92697512       0.31218905
Hf       4.16707998       6.58093998       9.64844005      -0.41349110       2.21792445      -2.59202328
Hf       0.57504804       8.20039003       5.00964998       0.19418444       2.58272065      -0.65622796
Hf       8.63824996       2.14627999       4.00879003      -2.56535391       0.57529222      -2.40729205
Hf       3.82932995       1.50620998       9.83309000      -4.75881777       1.87939202      -4.26634437
Hf       0.44005697       0.95271401       9.35834995       1.94450188       1.76076883      -2.52224252
Hf       5.57125995       0.88277304       5.77614995       0.74599594       2.39356668       2.79738720
Hf       1.97155997       1.20694998       5.52433997      -0.11127527       3.32518794       1.15091389
Hf       3.10327001       3.12303000       2.46612998      -2.05289665      -1.01614586      -4.77648725
Hf       3.76575002       7.04818998       5.86960995      -2.27753245      -5.45421495      -1.71849427
Hf       9.19365995       3.68632998       0.74665997       4.06833862      -0.15636223       2.54790361
Hf       5.37834999       9.12803996       0.57958698      -0.05720467      -2.55962539       1.37179074
Hf       2.69334997       9.71270000       7.78632001       0.01256250      -0.61584398       1.54379648
Hf       6.98243999       1.46462003       9.42614000      -1.15590400       1.12833683      -0.21535985
Hf       0.66322801       7.05693998       7.83437004       0.53980641      -0.84635943       2.68912515
Hf       8.09490000       6.45761999       9.53854004       0.49360784       1.47376226      -0.51917703
O        6.12433005       8.24199002       2.75182003      -0.35165573       2.71584117       2.04280142
O        8.85115000       5.41385000       7.96003998       0.76185326       3.02571831       1.49409148
O        4.88013996      10.16790000       2.24104000      -0.38612729       2.78926873      -1.70668141
O        5.31752998       0.28238073      10.09039996      -1.23312810       2.42789178      -3.23173383
O        1.95560995       1.98037000       3.48496004      -2.39331303      -1.21890663       4.28147513
O        6.77206999      10.40850002       7.19617997      -1.29117777      -0.55367291       1.59872806
O        1.99297995       6.44179003       9.34679004      -0.82164017       3.68928993       0.04732238
O        1.81982998       9.33393002       5.88557002       3.47339660       0.99559362       0.84916022
O        7.52781003       1.02168997       2.75096996       1.82809486      -3.71442593       0.54989459
O        2.34485999       9.96865996       2.38036000      -0.35108934      -2.91089790      -0.55066243
O        7.05443995      10.07000001       0.63771400       0.41396754       2.64299639       1.33221721
O        4.91922999       8.53730002       5.87745005       0.28842781       2.89190418      -1.60167680
O        4.22965996       5.16581003       5.72286005       1.99558764       0.71305353      -0.81184328
O        7.84634004       6.18618995       3.87472005      -1.46554927      -0.17506822      -2.43863493
O        6.08496004       5.61308000       9.40922005       2.53357718       1.96980491       1.92093236
O        8.70337996       0.43328073       9.10913998       1.38728985       0.73537064       1.49825159
O        7.32313997       7.49673998       0.51952804      -2.62950243       4.07860547       1.12024946
O        5.80538995       8.47495002       9.24431000      -1.57689968      -2.90331139      -2.77477080
O       10.26780000       2.98431001       9.63212000      -2.62418021      -1.56521631      -0.11650867
O        3.66325001       0.56373903       4.90195999       1.98014646      -2.28011540      -2.68165646
O        4.61167003       2.74424998       3.50233003       2.94565675      -1.22128596       1.49996612
O        3.99693999       5.02677001       8.49360004      -1.06006257      -2.04997519       0.27731570
O        2.14437997       2.59627003       9.32386004       1.68118962      -0.87425262      -1.88267627
O        0.29898065       5.06142998       0.54498066      -2.04972871      -0.51337829      -0.91710339
O        9.84393998       5.22341004       5.56206003       0.75956021      -3.10281372       1.98191668
O        6.35093998       6.51204999       6.84383003      -1.18663035       2.23518440       0.91634407
O        7.88953999       3.09774002       8.16232996      -2.14090352      -1.21517110       2.17698865
O        9.88132997       0.97831295       6.77393999       2.44236042       1.87355583       2.87456327
O        2.09841999      10.44089998       9.98099004       1.38966332       2.38475240      -0.65753476
O        4.57630002       7.18019000       1.13662998       1.16467148      -0.36683119      -0.77431240
O       10.26620004       9.91471001       4.07550002      -0.16162141       0.62672515      -0.14551622
O        7.04018998       3.18040003       3.59304998      -0.07890174       1.80422435       0.55330187
O        3.34421997       7.38434998       7.61683997       1.41966711       2.84789318       3.54530149
O        3.22424005       8.47914999       9.83684998       0.64585068       0.21392191       1.75960187
O       10.42250003       6.77405995       4.00419995      -0.71356380      -0.34441889      -0.94537783
O       10.10140002       2.62195996       5.09539999       2.67238564       2.02842029       2.28356575
O        1.96456995       2.20659997       1.09332001      -2.25559706      -3.05031586       1.63082441
O        8.32916000       8.56091997       8.51546995      -2.02775634      -3.84634565       1.38891026
O        7.99264995       1.01028003       5.57200001      -0.72816278      -0.81323153      -3.82220220
O        5.93499996       2.95149997       6.23140999      -1.60099804      -1.72610498      -2.20998613
O        0.88243795       4.62024996       7.55222003      -1.55955785       1.01319791       2.46813607
O        3.31749004       4.66886999       0.92398074       0.73448236       0.58095486      -3.33925299
O        6.89616004       2.82484002       0.56383902       1.78822821      -1.88396286      -0.68373491
O        6.25731003      10.04467634       4.33140999      -6.11074972       2.11466831       1.31492380
O        2.16187996       4.66747000       3.04121003      -0.10843333       1.73666582       3.71772958
O        2.22396003       3.32351996       5.98405005      -1.28512124      -2.98560494      -2.73493262
O        4.37957005       2.10119999       0.97557603       0.90786745       2.19519205       2.94303726
O        9.78412996       8.01472004       6.52575999       0.96789465      -1.08640023      -0.48599089
O        9.93725001       7.67020999      10.37049998       0.16283835      -1.85253585      -0.09157673
O        9.69315995       2.20732005       2.21765003       0.24307480      -1.65165575      -1.31149272
O        4.07807995       0.79778599       7.16239999      -0.36245477      -3.19177457       1.74873499
O        5.36867995       2.35889996       8.48449999       0.63861204       1.05465079       3.41832052
O        5.25898995       5.31754996       3.06972002      -1.65515653       0.33815771       0.06116907
O        7.73665997       8.57688003       5.50630001       0.70802409      -2.35348219       2.35794841
O        3.46644002       7.50652004       3.71106002      -1.01869781      -1.42261326       1.96807090
O       10.20870002       4.39610000       2.90955003      -2.54570209       2.02181152       0.04394295
O        0.62180403       9.32240002       8.44768000       0.32605788      -2.03999173      -0.67581280
O        1.53790995       7.17527999       1.91683995       0.13498645       0.54867217      -0.72270926
O        8.04154996       5.56738995       0.85057305       2.35878062      -4.11991208       2.19114917
O       10.43239995      10.07980005       0.88596700      -0.55507378       1.93264413      -0.80001696
O        9.05335005       8.38261997       2.28771002      -1.86736705       0.62960554       1.52167807
O        7.26239997       4.80082995       6.35373996       4.25645466      -2.11565452      -2.49155406
O        1.65383004       6.70552002       6.27286995      -1.08016479       0.84584629      -2.97331219
O        1.68210001       0.82546002       7.36418995      -0.59158489       1.00491425       2.97241929
96
Lattice="10.44381356 0.0 0.0 0.0 10.44381356 0.0 0.0 0.0 10.44381356" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.23161577 stress="-0.056800724994076755 -0.002740235472795635 -0.019126071515573075 -0.002740235472795635 -0.06578046997551096 0.003368941594781758 -0.019126071515573075 0.003368941594781758 -0.04083295022575829" free_energy=-2714.23161577 pbc="T T T" config_type=wetmd 
Hf       9.20340997       0.00908643       6.86737002      -3.56982311       0.01179543      -0.08931692
Hf       9.35693998       3.40431998       7.48493998      -4.16295904       3.52538505       3.73912787
Hf       6.02316002       8.61161002       7.21189002       5.04865620       5.76863847       2.81975823
Hf      10.03049995       6.39025004       2.10669004      -0.84585494      -4.00645519       5.42934787
Hf       0.52823504       0.52988996       2.85027996      -3.05528609       3.45081171      -3.78833284
Hf       6.26342998       1.67673996       1.87308000       0.18063286       0.28372922      -0.96490194
Hf       5.78008997       4.07267998       4.07814001       1.85690243       0.21197414       0.76526724
Hf       8.23304998       6.61051999       5.55694004      -0.11198588      -1.37073755      -0.26354539
Hf       3.84131003       9.43050996       3.43422000       5.51647211       3.12277241      -0.41023623
Hf       0.81148097       4.99001997       5.08350996      -4.76089707      -1.79592182      -3.30190143
Hf       6.00998003       4.11411999       7.58619004      -0.06961306      -1.17228425      -3.33832728
Hf       6.52370005       6.43032995       1.85246005       3.26115414      -1.29936693       5.17416349
Hf       1.79271997       8.46658002       0.61101500       0.52130473      -1.66566546      -2.82164341
Hf       9.05204005       9.24852996       0.41413303      -4.43717157       1.02092995       0.33796524
Hf       7.13283996       9.42666998       3.76461996       2.79692766       1.33175960      -1.12879524
Hf       3.09882998       6.49812001       2.51585004       1.81485108      -5.67800417      -1.45588631
Hf       1.83999003       4.41353002      10.31009995      -0.42101467       0.60325808       0.25681708
Hf       4.54626995       6.29331004       9.22495002      -3.61006854       1.62461088      -1.80235005
Hf       0.97615600       8.67396001       4.77264995      -2.01548506      -3.89558140       3.09158189
Hf       8.69694997       2.79638998       4.27584996      -1.08915225       0.94047698      -3.49044837
Hf       3.77297000       1.58227003       9.22455002       0.22927728       1.50271213       0.35503048
Hf       0.66846798       1.16602996       9.83885002       0.06568077      -0.06646171      -1.00484102
Hf       5.02864996       0.97894397       6.14051997      -0.29348622       2.82822863      -0.63395385
Hf       1.36382002       1.95522999       5.68933000       2.44465443      -0.93197594       2.81291923
Hf       2.83289999       2.50077001       2.28101003       2.83311740       3.59069905      -1.82742891
Hf       3.55338997       6.65944999       5.72265004      -0.17462780      -2.42099441       0.62806799
Hf       9.09452998       3.45864003       1.06528998      -0.92825825       1.93805453       1.50038595
Hf       5.47851003       9.10087000       0.59856597       0.77738379       2.43342489      -0.64464205
Hf       2.87186001       9.22339003       8.10418000      -1.25184830       0.31516500      -2.92233584
Hf       7.10683998       1.17431002       9.23813001      -0.94933299      -0.07311792       0.30065650
Hf       0.97043195       6.68135004       7.66557002      -2.38919959       3.87000391      -6.39386483
Hf       8.27351996       6.61942000       9.30727996       2.46281318       2.66270179       0.89292405
O        5.84760996       8.29193001       2.69350996       0.74837788      -0.71635075      -1.04110801
O        9.47036001       4.00172001       9.52884996       0.19589576       0.16371381      -0.83798594
O        5.05694998       0.11258640       2.12813996      -0.84822271      -2.42753585      -0.86128780
O        5.27927005       0.68588649      10.02460003       0.29192526      -2.30699056      -0.06765157
O        1.69946998       2.29064998       3.87958995       0.59898891       0.58233384      -0.91597530
O        7.12225996      10.39560001       7.49546995       0.28280781       0.13866186      -1.79035164
O        2.41459998       6.51260997       0.25078646       1.73566046       1.58594696       0.76475659
O        2.46804004       8.58945002       6.02129998      -1.37528031       3.28463915       0.20864499
O        7.85071001       1.19727001       2.76371004       0.06634974      -1.22036578       1.43046434
O        2.08850997       9.94025005       3.63107001      -0.85429876      -0.79085436      -1.05349949
O        7.28131005      10.40960004       0.50582198       0.43401005      -2.12623706       0.58668485
O        4.84586004       7.82896003       6.24497001      -0.92368935      -0.22827656      -3.97765961
O        5.05473005       5.41054002       5.88506001       1.37401933      -3.64435465       0.80060388
O        7.50721997       6.24280000       3.71371002      -1.81544045       0.41419815      -1.34313872
O        7.12822004       5.33269998       8.68588997      -3.37958812      -1.52636704       0.19368039
O        8.99085998       0.50256696       8.88289998       2.99581123      -0.36051238       0.32612471
O        7.40510997       7.91416004       0.67093095       0.00213827      -1.21029885      -0.21491177
O        5.29821001       8.39321996       9.01757004       0.10734339      -0.97185900       1.64430109
O        9.62874002       1.79279005       0.44938644       1.92441691      -2.73277442      -1.64885113
O        3.17776996       1.12134996       5.55420000       0.19354274       0.03979559       0.56257271
O        4.67971996       2.44406000       2.82683997      -0.25108715       2.25256756       1.36807696
O        4.45147000       4.42944002       8.78122998       0.17112946       1.76755897       0.21885915
O        1.96235998       2.58124001       9.65159004      -5.60210816      -0.51174046      -1.45216931
O        0.47478642       4.51316996       1.25114004      -1.78439147       1.54637369      -0.61850034
O        9.75293002       5.56423995       7.13430001      -0.84757401       0.19768166       0.17822725
O        7.37990999       7.37499002       7.34138005       2.99438651      -4.45949415       3.02386490
O        7.34490995       2.65345000       7.91124005       4.75126315       2.25849499      -0.91899698
O       10.29970000       1.78252002       7.33697004       1.18208464      -4.07441292       0.34209451
O        3.11949004       9.76878999       9.89331002      -0.88306024      -0.23732645       2.99025107
O        5.31076995       6.84582005       0.36781399      -0.92517366      -0.54434523       2.95006805
O        0.32522203       0.33248643       4.70457999      -2.00843197      -1.54302006       5.84630517
O        7.20912001       3.56909997       2.61483995      -0.25227756       0.60907655       1.96023923
O        3.30059004       7.27502998       7.92282997       0.34291953      -3.81498034       0.24189072
O        3.51495997       8.58774998       1.61381003       0.55499254      -0.98598992       0.63047095
O        9.76409999       6.80522004       4.51710999       3.47953275       1.41662139      -2.42588069
O        9.90210997       3.31017005       5.70445003       2.07617330      -0.37323534      -4.00342720
O        2.05073000       0.89652902       1.55619005      -0.47555174       0.49297306      -0.90970830
O        8.71942997       8.57211998       9.10461995       0.43301517      -1.69122983      -1.06737212
O        8.23424005       1.23142995       5.21588999       1.51171252      -2.80192823       3.50346224
O        5.60358002       2.44801998       5.06943003       0.78106643       3.24782651       0.91581866
O        1.52337997       5.41725998       8.67537002       1.97452441      -4.98351178       2.68894666
O        2.95442003       4.41098998       1.36456999       1.12345345       2.95377261       5.07063470
O        6.89535997       2.50635995       0.25098646       1.93753800       2.30250714      -0.92938588
O        5.70544000       0.08788647       4.55380997      -1.18462774      -3.02601697      -0.12294885
O        2.35736997       5.45595003       4.06228995       3.27610368      -1.52717494      -3.68888740
O        1.60600004       3.77362002       6.34473997       2.20927477      -0.36068447       1.04550020
O        3.60592005       2.66920000       0.36889398       3.69941568      -2.57572859      -0.04115524
O       10.09879999       8.19311001       6.32151001      -0.01042645       4.69029537       1.19699493
O       10.05439999       7.47122997       0.52912798       0.97327329       0.36358794      -1.33123559
O       10.21989997       2.44512996       2.70910999      -2.43360151      -1.56994304       0.32169646
O        4.40152998      10.06380005       7.33873996       0.83536267      -0.14223382       1.38443112
O        5.19712998       2.33920996       7.88784998      -3.00721984      -2.86557067      -0.07549856
O        4.95402996       5.53434996       3.10599997      -0.70840548       1.59494986      -2.79548336
O        7.47499005       8.46398003       5.39452004      -0.44533100       1.97526352      -1.51263556
O        3.66455998       7.65756003       4.08849996      -0.02439968      -0.06004028      -2.15813549
O       10.02480003       4.74402001       3.51222996      -0.34201146      -0.31317023      -0.46845096
O        1.26232004       8.07417002       8.81756996      -0.88282192       4.63330438       4.03799456
O        1.42190997       7.45843003       2.53405998      -2.80197479       1.38445126       0.08945753
O        8.42540998       5.51309001       1.22794997      -1.72487987       1.26392159      -1.42826691
O        0.40518644       9.88217002       0.98468295      -0.18666995       0.10721457      -1.39220945
O        9.06250997       9.18015995       2.99226997       0.83098395       0.12106520      -1.22110409
O        7.72982004       4.24926001       5.61301997      -1.90593110       0.89028120       0.09058600
O        1.59862002       6.61595004       5.61345997      -2.59508710       2.14931362       4.57749825
O        2.15000001       0.85365205       8.16219998      -1.28369369      -2.36440212      -0.69859080
96
Lattice="10.43610295 0.0 0.0 0.0 10.43610295 0.0 0.0 0.0 10.43610295" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.23499389 stress="-0.01931991955078215 -0.012662396122014365 -0.039160117558494835 -0.012662396122014365 -0.0209226794754138 0.017026233316511017 -0.039160117558494835 0.017026233316511017 6.12747675415337e-05" free_energy=-2715.23499389 pbc="T T T" config_type=wetmd 
Hf       9.45414999       0.00769704       6.49158999      -1.81663003       2.28816800      -0.07244192
Hf       9.42802999       3.69210997       7.86209002       0.64478322       0.44899539      -0.46272456
Hf       6.38505001       8.74574001       7.49810004      -2.47506610      -1.53706827      -0.77442104
Hf       9.84115001       6.29444000       2.51609005       0.64825469      -1.07441724      -8.01168643
Hf      10.39959997       0.72808704       2.45999005       2.08408221      -1.47121346       3.28658643
Hf       6.20747001       1.77744001       1.68270002      -1.41534706      -2.50183331      -0.01545913
Hf       5.73186998       4.07766000       3.91532005      -0.33259927       3.36644357      -0.08475623
Hf       8.25138996       6.43725995       5.46495997      -1.29972023       0.96520472       3.29675910
Hf       3.80910004       9.67220996       3.60523003      -0.45008848       0.64650279      -2.88439193
Hf       0.75389197       5.00428001       4.89760999       0.94368367      -0.63099694       1.03763373
Hf       5.91806999       3.89391999       6.96657001      -0.02696352      -0.63180360       6.94783997
Hf       6.74241004       6.56019996       1.97691004      -2.34727203       0.04962246       0.09001588
Hf       1.74984998       8.23387004       0.64209397      -1.82015841       1.01065287      -0.40005792
Hf       8.95863004       9.12671997       0.24089709       0.43238006      -0.07192443       3.67535722
Hf       7.26990996       9.61749003       3.69700001       0.33578421       2.74900126      -2.12358866
Hf       3.44297003       6.33063001       2.23475004      -0.44543448      -1.21309571       3.18067796
Hf       1.61804001       4.70415001       0.12369704       0.71520407      -0.94935964      -3.39224343
Hf       4.56352999       6.03500996       9.38791997       2.70813880      -3.30684245      -2.28479456
Hf       1.03692002       8.67674005       4.84468998       1.58227101      -0.59652009      -1.44737346
Hf       8.38090001       2.93769003       4.58434000       0.12960506      -1.23494506      -1.00666360
Hf       3.84451005       1.33341002       9.14131997      -0.23062527       2.88931581      -0.04623985
Hf       0.63429204       1.10567996       9.84021003       2.13850490       1.79254647      -0.57289587
Hf       5.10727996       1.02218998       5.98100000      -2.17157262       1.43290068       0.76497835
Hf       1.35451005       2.30024003       6.06786000       0.76569362      -2.50092825      -0.43283541
Hf       2.95973995       2.61913999       2.43189001      -3.92845350      -3.17670514      -1.52748911
Hf       3.88853005       6.39810004       5.30935997       0.06327523       0.26832162       2.76010645
Hf       8.89452002       3.53991996       1.22411000      -0.97782373       3.28545171      -1.75974972
Hf       5.30442995       9.23108997       0.34976004       1.40713680      -1.63815565       3.20934870
Hf       3.02597998       8.66102004       7.90566002       1.53482140       3.35571659      -1.67513295
Hf       7.52841003       1.01720998       9.13348997      -0.19449898       4.73037426      -0.92716137
Hf       0.61409004       7.01457995       7.86629995      -2.91718606      -2.84247248      -1.61966024
Hf       8.08610004       6.63234004       9.37268003      -0.75407672      -4.12096528       1.65296536
O        6.10288001       8.34862000       2.62509003      -1.18475869       0.61047387      -0.29304760
O        9.09616003       4.06236996       9.75071001       0.97851837      -1.11955391       1.28618901
O        4.16260998       0.55519702       1.98530004       0.73290259      -3.26486378       2.69041751
O        5.88767995       0.02079707       9.44236001      -2.06000926      -0.27925287      -1.26141621
O        1.68707995       2.46984997       3.99013000       0.24465925       1.56079510      -0.55676937
O        7.71616001      10.21099997       7.59182001      -1.60265821       0.30942372      -1.45762448
O        2.86019998       6.41954999       0.28149300      -1.53680488       0.08266818      -2.65790143
O        2.46452005       9.27223995       5.92224004       1.08426521      -0.22140135      -0.31365279
O        6.30171000       0.90259600       3.46676998       0.46903449       0.03413017      -0.68960762
O        1.60831002      10.02590003       3.01549003       0.86975966      -2.34137679       3.06641774
O        7.13030005      10.31319999       1.07551002      -0.60556550       0.64187397      -0.51788272
O        5.36395999       7.39248000       6.25383000      -0.00207777       0.66840048      -1.19946851
O        4.63524000       4.61959002       5.75517995      -0.08275931       0.31099219      -2.30826530
O        7.37225995       5.95989997       3.85389002       1.31341336       0.14514140      -2.08187571
O        6.79991004       5.17254005       9.25795000      -0.79710599       2.46509519      -1.33579006
O        9.30128999       0.18070801       9.37528999       0.22989086       1.43872292       0.84626641
O        7.42215997       7.89208996       0.47638598      -1.76767192      -1.82313033       0.06651479
O        5.71329998       7.73820002       9.20014996      -0.31605267       1.62015001      -0.27110947
O        9.94458995       1.99879998       1.12308999       0.98163265      -0.69373900      -1.64302163
O        3.21621000       1.62924004       5.98048999       3.40062295      -1.37651038      -0.96657361
O        4.73140003       2.77848999       3.03853002       1.14222746       0.79645561      -0.09266716
O        4.53496001       4.37626998       8.38493002       0.21848610       1.86556610       0.54629790
O        2.36611000       3.14032002       9.50004004      -1.30015697      -1.26060015       1.00903217
O        0.37359704       4.77453004       1.44127998      -4.47828858      -2.74542776       0.94149545
O        9.82556995       5.87274004       6.44917996      -0.76231510      -1.28691547       2.45538951
O        7.48473004       7.20363997       7.37672003       2.46374386      -2.60690644      -1.62461425
O        7.74424002       3.02428005       8.05269000      -3.21406876      -2.77044062       0.27746234
O       10.22889997       1.90580000       8.01827998       1.28644857      -0.08235528      -0.47781266
O        3.51888996       9.00487001       9.88660999      -0.71640949       1.34547301      -2.38484837
O        5.22443002       5.76870003       0.80200001       0.26727044       1.40716411       3.62299732
O        0.19749709       0.82261496       5.14066996       0.06162423      -2.69416211       0.78753702
O        7.19094998       3.39051003       2.53506998      -0.49765996       1.00798303       0.79816348
O        3.52213997       6.73048001       7.71485999      -2.83256491       1.82904946       0.35507058
O        3.46658996       8.51771002       1.59787997       1.08371651      -1.43881758       3.03597710
O        9.97797003       6.85347000       4.22163000      -0.13058169       1.80925021       5.64031249
O        9.96008996       3.44782000       5.75065997       2.80369456       1.32686441      -0.42376321
O        1.78813002       1.47152005       1.21301997       0.05689535       0.83200041      -0.49130318
O        8.87249995       8.35819001       8.88895998       1.55509366      -0.73334496      -0.75761286
O        8.41324995       1.86192997       6.01124998      -0.55809311      -4.93605526       2.33499699
O        6.13692999       2.76246995       5.22023001      -0.57630268      -3.06754975       1.56093574
O        0.03981175       5.76848004       9.53013995       2.51720797       2.64015105      -5.12136553
O        2.72447001       4.39459004       1.75958999       1.98734312       0.10248348      -1.40544050
O        7.68407004       2.20769997       0.22524304      -1.74473858       0.68509020       1.60393222
O        5.47265002       9.82505002       4.96093001      -1.53185220      -1.17393607       0.24922035
O        2.70511000       5.29775001       3.89664997      -0.25395405      -0.49092158       3.10810765
O        1.70615005       3.92689003       6.91277002      -0.92588687       2.57370857      -1.45964005
O        4.56189997       1.97964002       0.38405902       0.92954898       1.18769684      -1.65929611
O        0.20079709       8.84017005       6.52804998      -1.68274873      -1.25747173       2.55716550
O       10.17340004       7.54127003       0.67302804       0.54087283       0.78160436       1.46848462
O        8.72701003       1.24311999       3.42989996       1.15231645       0.52052227      -0.99941961
O        4.50233999       9.87348001       7.30235997       1.06576557       0.47706741       1.31186590
O        5.21111001       2.04912996       7.86178999       0.74272267      -1.25663252      -1.56328866
O        5.15527999       6.04373997       3.51597005      -2.24441990      -0.95128052      -1.23231467
O        8.38563998       9.26905005       5.28534002      -0.52420122      -1.15550181       0.51665612
O        3.37211004       7.83230998       4.06765000      -0.89371207       0.28260760      -1.82341761
O        9.57667996       4.24259999       3.55139999       1.17688496       2.46804554      -1.07728768
O        1.25680005       8.40646001       8.97659997       1.08621424       0.01031359       0.82307733
O        1.32829998       6.50401000       2.45767000       2.27702278       4.30984103      -0.56933016
O        8.33981996       5.67764002       1.22353998      -0.42129311      -0.09505569       0.41510287
O        0.35765203       9.99449998       0.75716797       0.56686549      -0.95312707      -0.63443428
O        8.83696001       9.01181002       2.65861998       1.89726148      -0.28570811      -1.27088140
O        7.47836996       4.47371000       5.94610000       2.34296597       3.65095169      -1.53202377
O        1.41536004       6.70084001       5.88150000       2.85110410       0.89888904       0.04675240
O        2.04455999       0.54885699       8.34723001       0.33661297      -0.11457855       2.35242798
96
Lattice="10.42151488 0.0 0.0 0.0 10.42151488 0.0 0.0 0.0 10.42151488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.30969058 stress="-0.018313604024098866 0.002296311100934023 -0.032483039007280966 0.002296311100934023 -0.04046157520862509 -0.003284891054877637 -0.032483039007280966 -0.003284891054877637 -0.0586589884535157" free_energy=-2713.30969058 pbc="T T T" config_type=wetmd 
Hf       8.81345002      10.22039996       6.87008000       1.99034776      -6.15083580      -0.51183571
Hf      10.04470000       3.63063995       7.14758004       0.44920048       2.59971566       3.85953261
Hf       6.26299998       7.97805003       7.30502995      -2.58619810       4.22523476      -1.33395038
Hf      10.00279998       6.31143001       2.45557997       2.65466145       4.20077826      -0.23106796
Hf       0.61648513       0.23044804       2.83778997      -3.55452277       5.56474990      -2.89040601
Hf       5.51924001       2.02987005       1.77982998       2.62916313       1.83475693       1.41310143
Hf       5.79495005       4.13021997       4.30329997      -0.57918603       1.04046094       0.62827858
Hf       8.31941998       6.64179995       5.35289002       1.42330362       1.66627268       0.05873173
Hf       4.11574000       9.21775998       3.16779005      -0.20355399       0.53427142      -0.92028658
Hf       1.01773002       4.68143004       4.83502004      -2.82585018       2.58632116       0.62363899
Hf       5.95589002       4.10606998       7.78065997      -0.30505133      -1.77496190      -2.13080434
Hf       6.67447004       6.63015005       2.11245003      -1.51819735       1.19484533       3.31165962
Hf       1.55803002       8.31963998       0.14905101       1.90892342       1.57405520      -0.35310384
Hf       9.05384998       9.32379004       0.54128796      -1.67395492       0.48696399      -1.19105631
Hf       7.66179999       9.89121995       3.53298004      -0.16684137      -0.59263800       0.16504273
Hf       3.25468995       6.25442005       2.13900999      -3.33150615      -0.37488656       3.14540034
Hf       1.12370995       4.74598997      10.35449995      -1.03579576       4.76236727      -1.22138691
Hf       4.30917999       6.01212004       9.68730999      -1.32210082       1.07168824     -14.09260583
Hf       1.50544004       8.61895996       5.17164998      -1.97205432      -6.52081451       0.81018242
Hf       8.26999001       2.43848004       4.73907999      -2.20615551      -0.22943857      -1.20167276
Hf       3.99681999       1.81092997       9.51806000      -2.37577871       0.27795207      -0.27788822
Hf       0.36696499       1.52881998       9.57466998       3.95120758      -0.35958480       0.43792466
Hf       5.47271003       0.76150999       5.50085000      -0.49775371       0.22008461       3.02364751
Hf       1.91406003       1.54643004       6.02225996      -0.39633653      -0.25699976       1.80768943
Hf       2.43300999       2.67923996       2.36034004       0.24651440      -0.34408036       0.29437064
Hf       3.74516000       6.42971003       5.55339997       3.55630716      -1.98830760       1.48444298
Hf       8.58670995       3.47695002       1.32718002       1.63083581      -0.49006161       1.63708393
Hf       5.35612996       9.15660997       0.21311102       1.02856178       3.06931589       0.44668408
Hf       3.11679997       9.39810003       7.80390005       0.77504239       0.28150548       1.27749653
Hf       7.63389002       1.68936998       8.91390998      -2.44144197      -0.10023652       3.13882254
Hf       0.04248508       7.30078996       7.51966001      -1.34564848      -1.58004821      -1.96989599
Hf       8.10259005       6.63245998       9.65872002      -2.04440201       0.74855447      -0.56027375
O        5.84592001       8.48933997       2.37994999      -3.06485862      -1.84021530      -1.44174092
O        9.41095997       2.86221998      10.01869999       0.28671114      -0.74607827      -3.65747475
O        4.57143002       0.61584004       2.38806002      -2.49484091      -3.35975877       1.75598556
O        5.40562997       1.02327000       0.14508510      -1.08192516      -4.13430413      -1.31758552
O        1.57179997       1.73714001       4.12881004      -0.46946978       0.00642120      -2.62388602
O        7.03835995      10.27439998       8.79401004       0.44632139      -0.95903295      -0.12491497
O        2.42774004       6.50104999      10.26960004       1.50277529      -3.03189708      -1.74238842
O        3.19341999       9.56854005       5.91532000      -0.84859299      -1.13151008      -3.77796597
O        6.84134997       1.28350002       3.79312002      -0.47073558      -2.28312075      -1.57708765
O        1.60447996       9.32267004       3.52400003       2.98082420       0.45207981      -3.41493386
O        7.33488999       9.99994001       1.65887996       0.51105108       2.82109901      -2.84278298
O        5.72077002       7.00718003       5.78533995      -1.13989311       0.91945530      -0.68637891
O        4.86046000       4.80079005       6.42971003      -0.86474620       0.10145414      -3.83089000
O        8.39305997       7.21349997       2.98688995      -3.67364405      -1.48098400       3.31593191
O        6.37284003       5.51448999       8.96267996       1.62559756      -0.44517389       0.86712382
O        9.33333000       0.48419202       8.80224001      -0.51673655      -0.03249600      -1.16764738
O        7.59741003       7.89821997       0.96874703       1.81977983      -1.70578488      -6.06984936
O        6.17751000       7.69554996       9.30576999      -1.35125953       1.79747003       2.86450705
O       10.04320003       2.24323004       1.90828005       0.01309715      -0.82191639       0.63108791
O        3.72587999       1.64895003       5.69464005       2.89693385       0.24220299      -0.41914042
O        4.42411002       3.26265001       3.06225001       0.83968850      -0.32587592       1.24439614
O        4.18690999       4.35529999       8.68706997      -1.34514898      -1.36935104       2.57773810
O        1.62705005       3.04167002      10.24929997       0.47435156      -3.27118807      -1.37396468
O        9.75640004       5.06810003       0.63206196      -0.98710911       1.01683223      -0.26342123
O        9.85661000       5.46055000       6.41540004      -1.02763118       1.75554204      -4.74936768
O        7.73520997       6.82589997       7.28800005       1.45213487      -3.43223049       0.08365852
O        8.17304001       3.16717997       7.60106996      -1.01593061       0.44330881      -0.21138592
O        0.68373100       2.02062002       7.53537002      -4.83356777      -0.06229803       1.76125333
O        3.55774000       9.86007004       9.78721000       1.59474313      -0.75474909      -0.74876943
O        4.78719998       6.13829999       0.87472099       3.38058800      -0.31958747      10.37317369
O        0.92969803       9.92738292       6.30282996      -2.82926978       5.64804529       2.98418729
O        7.37017005       3.39326004       3.10034002      -1.03081408       1.12754870      -1.25133800
O        3.96059001       7.48106997       7.84758996       0.42382165      -0.09710270       0.18449761
O        3.63183999       8.36006003       1.14047004       0.25965453      -0.36473135       2.33963033
O        0.12853605       7.09500995       4.25613000       0.83309066      -3.43229535      -2.18897692
O       10.00029997       3.15129998       5.33743002      -0.45325596      -1.07047576      -1.82962050
O        2.07132996       0.81207998       1.58649003      -0.49162499       1.74998372       2.30549594
O        8.94757002       8.24720003       8.43266996      -0.59178977       0.76904249       3.10154190
O        7.55498998       0.99105897       6.18445000       0.95217810       0.38420330       1.40837316
O        6.25443995       2.65309998       5.46230999      -0.72360401       2.03005534       1.78516417
O        0.37888512       5.55382996       8.29037001       1.00145664      -2.58165081       5.36166638
O        2.00630002       4.61161996       1.80038996      -0.19599863       0.65853473      -2.33282887
O        7.22609000       2.26843999       0.43918515       0.69146673       1.46341838       0.52625159
O        5.62152999       9.74559002       4.18642997      -0.81593979      -0.66399453       1.98443283
O        2.63352004       4.89397997       3.90299999       1.35061312       1.45087573       1.16457207
O        1.76345997       3.61951999       6.26897005       0.28229186       1.29189560      -0.65258777
O        3.69751002       2.76572998       0.93879997       3.39485299      -0.71920847      -3.19934705
O        9.58303002       8.23224995       5.85314003       2.72118754       1.15789303       2.78435799
O       10.22080005       7.57674000       0.15371505      -4.32056405      -0.05632369       0.16398910
O        9.22361000       0.65983102       4.17900996       0.82041571      -0.18651844       0.67203141
O        4.96106003      10.02010001       7.24052004       1.93479721      -0.10169088       0.25200175
O        5.59971995       2.19094999       8.43402997       1.45612401       1.25486930      -1.17563503
O        5.03789004       5.93235001       3.68180000       0.30618475       0.11203480      -2.23008927
O        7.50804002       8.94658998       5.64528000      -0.99370036       0.62162987       1.13214914
O        3.08024005       7.56426003       4.12056996       2.31607290       0.83973169      -3.39288172
O        9.79555003       4.62994995       3.12840996       0.77655097      -2.13971809       1.97298106
O        1.08353001       8.47696004       8.50536002       4.72383291       1.46629726       1.60000809
O        1.37099999       7.11951000       1.76449003       1.39658949      -0.07508986       2.53939052
O        7.12866999       5.30696001       0.90918901       2.74034236      -1.72315651      -1.23023910
O        0.60308515      10.13750004       0.18605895      -2.30632953      -0.56128922       0.40966015
O        9.52351003       9.22055003       2.35955999       1.92459948       1.42382088       0.81334030
O        7.64002996       4.90036002       5.11703999      -1.63024857      -1.95220185      -0.84806321
O        1.87961004       6.77379000       6.00910999      -1.05096571      -0.84389287       2.45359276
O        2.40828995       1.21707005       8.42190995       2.62773526      -2.10585280       0.28151577
96
Lattice="10.41406289 0.0 0.0 0.0 10.41406289 0.0 0.0 0.0 10.41406289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.90297894 stress="-0.01819242142320493 -0.007447476791941964 -0.00460394942370139 -0.007447476791941964 -0.031143154594956878 0.026567866493237 -0.00460394942370139 0.026567866493237 -0.017062111308521224" free_energy=-2713.90297894 pbc="T T T" config_type=wetmd 
Hf       9.31448000       9.71979002       7.07618005      -0.03993742       1.49006644      -0.00702905
Hf       9.79833996       3.59041002       7.48556998       1.15219878       0.00410848      -2.84654757
Hf       6.25347002       8.31838999       7.36179999       1.16633835      -0.36493877       0.63598481
Hf       9.64922995       6.96216001       1.90739998      -0.65663147      -3.73511018      -0.74190816
Hf       0.31439504       0.83663707       3.02755002       2.08989346      -0.17329377      -3.08446191
Hf       6.12993997       2.07472002       2.19438000      -3.67828756      -1.64529490      -2.87743021
Hf       5.51865999       4.08762997       4.52888996      -2.66105029       0.02320879       3.19497478
Hf       8.07529004       6.60731998       5.31449999      -0.11711102      -3.99005145       5.69394374
Hf       4.22307996       9.54283999       3.43294001      -0.44844107      -0.85277219      -1.09581429
Hf       0.62980597       4.55790999       4.29354005       2.15487671      -1.60407022       6.13371009
Hf       6.17744996       4.14119002       7.58841000       1.48842623       0.48375570       2.47417766
Hf       6.21053002       6.08316000       2.12397000       1.68394249       0.24204965      -1.37385242
Hf       1.82380005       8.30391996      10.37909996      -2.63555324       2.62368159      -1.46348920
Hf       8.58794998       9.15483002       0.11671196       5.67617750       6.44285832      -3.03375763
Hf       7.64997002       9.25575999       3.16589001      -4.30407316       5.62702568       3.33371888
Hf       3.21442996       6.37353000       2.61939998      -3.10878028      -1.39012300       1.49383453
Hf       1.39737000       4.86242000      10.13869997      -0.04687728       0.14438314       0.58239910
Hf       4.30557996       6.57313999       9.49262004      -1.18758920      -1.24587796      -2.93205193
Hf       1.13152001       8.44937005       4.74594996       3.10468548       0.28771018       1.60209673
Hf       7.98530004       2.12871995       4.95086997       3.83677203       1.86208680       2.35988491
Hf       3.83936996       2.69553001       9.56127996       2.75123698      -3.25644541       0.24466813
Hf       0.54173716       1.40129995       9.87886004      -2.98850545      -1.36884465       0.57362609
Hf       5.67996997       0.73711497       6.35439999      -3.66793549       2.36233787      -4.82532806
Hf       1.97253005       1.40900001       6.24086005      -0.05756299       2.48398177       0.88717340
Hf       2.93962002       2.75585003       2.26415005       0.36405099      -6.26300269       1.03020547
Hf       4.05203002       6.52894999       5.81000996      -3.60829396      -1.89416591      -5.36730525
Hf       8.86660000       3.45711001       1.50474003      -1.15102155       0.69742975      -1.47256769
Hf       5.75306003       9.43918997       0.18253707      -5.51214555       3.34213704       1.15343790
Hf       2.98627002       9.17870999       7.56054999      -0.48691927      -1.51296350       3.14337857
Hf       7.50858996       1.70669995       9.04755997       1.92564233       2.10797333       0.95509669
Hf       0.29293707       6.55675002       7.47899996       3.28146790       4.77318179      -1.26289248
Hf       8.01713000       6.35891001       9.30763005       1.46791568       0.01090368       0.88887696
O        5.98856000       8.25899005       2.58485997      -0.63409216      -1.58638184      -0.86879320
O        9.59446000       3.05053000       9.55701998      -0.71330026      -0.99413216       0.38253166
O        4.32000999       0.81711799       2.78111996       0.64388071       5.01674021      -1.34463076
O        4.81112002       0.59266203       9.92765003      -0.72726133      -0.55919405       1.88840300
O        1.20870998       2.33805001       3.97809996       0.45589865      -0.43512004      -1.68455623
O        7.02180000      10.35749995       9.42739000       1.16528383      -5.16579966      -0.02378944
O        2.13731999       6.37389001       8.89987002      -0.17232925       0.52795510       0.29628017
O        3.01382001       9.57145002       5.77191000       1.38014367       0.56705937      -4.66517473
O        7.74538002       1.91334995       3.07491005       1.83596384       3.87313515      -2.60878256
O        1.86535997       9.89437001       3.13380001      -3.77164022      -0.31014773       2.53813153
O        7.14422002      10.41390001       1.53399001      -1.28736176      -2.17186860      -0.95708476
O        6.01934001       6.97382002       5.81693999       2.69389868       1.09112838      -1.75945413
O        4.79482003       4.81453000       6.45908996      -1.02132065      -0.67060565      -2.77427398
O        8.29786001       7.55713001       3.77800999       0.76479149      -2.26433642      -3.19173276
O        6.55575996       5.11764005       9.22337997      -2.76578678      -1.23403168       1.63146624
O        9.27198000       0.76138901       8.88928995      -1.52294327      -2.43138143      -1.76661856
O        7.64878001       7.61923000       0.39220600      -3.62812291       1.73913053       4.74455759
O        6.28451996       7.62186997       9.25519003      -3.53059057       0.36117744      -1.43144303
O        9.49366999       1.50393002       1.15704998       1.79461748       1.09498604       2.38613105
O        3.96110004       1.80856000       5.96801004      -2.01561380      -1.03376354       0.85573416
O        4.35139996       3.53454003       3.24467000      -0.80376230      -1.74448049      -1.38214290
O        3.87097997       4.62928996       9.17579999       0.64666494      -0.52050396       0.37299814
O        1.85012003       2.89100999       9.77437002       1.94867223       1.27626412      -1.01471790
O       10.17430002       4.78322001       0.78142900       2.11079180       0.31206897       0.58729388
O        9.89626996       5.40278000       6.15890002      -0.17883743       2.13065024      -2.66110486
O        7.96203002       5.77457996       7.41180999      -0.82452168       2.15197804      -0.81587016
O        7.84143996       3.14817996       7.67291002       0.13337491       1.30612805      -1.18723637
O        0.27353713       1.95176003       7.29372003       1.88293435      -2.01196564       0.94030551
O        3.47261999       8.50923998       9.51113000       3.53360281      -1.37565521      -0.49233138
O        4.47915000       6.38931001       0.99140900       3.44428134      -0.93229170       2.51893404
O        0.80887099      10.25440000       5.89232000      -3.36393059      -1.56169248      -1.59264491
O        6.58938999       4.09931996       2.17103000      -0.43069869       1.19140243       1.43019362
O        4.58153002       7.14352998       7.46096999      -2.14987678       2.10554520       4.56385071
O        3.64777005       9.16018004       1.43648001       0.46661421      -2.14124431       0.13038045
O        0.57753706       6.85222000       3.48362005       0.37509957       0.81083043      -0.26252109
O        9.52972004       3.24562997       5.34562002      -1.17085653      -1.45900804      -0.54640374
O        1.57574998       1.36666996       1.35834996      -0.42860372       0.45577056       1.26113740
O        8.65644005       8.37226995       8.39509997      -0.62373836      -0.17147307      -0.00371898
O        7.49431998       1.09120998       6.71152997       2.61437571      -1.60978407       1.10754429
O        6.08657997       2.28575996       5.00563003      -1.44229612       0.97318921      -0.26048880
O        0.00758467       5.11696001       8.64013996      -0.50544292      -0.26416896       1.20688200
O        2.34376004       4.30217997       1.58507005      -1.23243479       3.50714037      -0.36081157
O        7.09157995       2.39796003       0.42015901       0.94902043       0.86245438       0.36026245
O        5.93174004      10.09600002       4.40041000      -0.20681850      -0.45286445       1.58327378
O        2.69899997       5.33779000       4.42595996      -0.52072853       0.51821547      -1.94906309
O        1.31880995       3.88650005       6.10514002       0.85974018      -0.72332503       0.99200447
O        4.55996000       2.72734997       0.97068803      -2.63677447       0.80440905      -2.17523610
O        9.78439001       8.02463999       5.98943999       1.23850764      -0.62888186      -0.49503477
O        9.71722003       7.28013999      10.21579996       3.91609493       0.22170559       2.00850922
O        8.49319003       0.40337498       4.31456000       4.40644834      -4.68876160       0.15343254
O        5.09050995       9.95304003       7.64577003      -0.51935126      -4.26563203       0.82577856
O        5.41111000       2.32379004       8.13328002       0.95184521       1.44270320       0.16434251
O        4.98136995       5.89525000       3.78215999       1.12213520       1.96985021      -2.41338900
O        7.58841000       8.99062004       6.14330996       0.54102311      -0.23211189       0.15001110
O        3.22716000       7.81978996       3.94254999      -0.86391820      -1.16034217       1.14422339
O        9.50746998       4.67101005       3.21067996      -1.56511149      -0.59467451      -2.31888707
O        1.25582997       8.82293998       8.31900004      -2.91001631      -3.44364893       0.51375350
O        2.03469003       6.52548003       0.84573698      -1.01027117       1.86590205       2.00595898
O        8.21408002       5.70148001       1.24417997      -2.55320270      -0.47204544       1.38226985
O        0.17123708       9.81261004      10.23510003       1.79179748      -1.81747030       2.41965191
O        9.26984002       9.05529001       2.15255004       2.89199524      -1.12985959      -1.93601140
O        7.26778995       4.59443003       4.83259996       3.31790152       2.89568436       1.02135101
O        1.88868997       7.24832003       6.40199996       1.31847331       0.24900764      -2.08651084
O        2.25989997       0.38392099       8.19645995       0.74877405       5.22451138      -0.53387224
96
Lattice="10.40935887 0.0 0.0 0.0 10.40935887 0.0 0.0 0.0 10.40935887" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.71591491 stress="-0.0025205025448340385 0.0010333329225421686 -0.013121784088637229 0.0010333329225421686 -0.03956325441095839 -0.008865397494633071 -0.013121784088637229 -0.008865397494633071 -0.021422309285016376" free_energy=-2705.71591491 pbc="T T T" config_type=wetmd 
Hf       9.46469998       9.75464996       6.88378001       1.01236650      -2.84783366      -0.12072220
Hf       9.85139996       3.32597003       7.51704002       3.22271362       2.26061395       0.94315978
Hf       6.62919000       8.32335999       7.52240001      -0.38243119       1.34031861       0.15833503
Hf       9.39024995       6.86639003       1.62636000       1.73989879       0.23648626       4.51960400
Hf      10.36829999       1.07371995       2.80867996       2.94626635       0.75637084       5.58528199
Hf       6.14504999       2.14497997       1.85230003      -0.04295083       2.07302774       0.40112428
Hf       5.48988005       4.01285000       4.65535998      -2.85905223       2.49923086      -2.02812795
Hf       7.86689004       6.48382996       5.61159002       3.06443639      -0.52445582      -8.31458533
Hf       4.08465001       9.69564003       3.56507998      -0.91093989      -3.42165098       2.73959599
Hf       0.54802599       4.25094004       4.49696003      -1.46534013       0.93480251      -0.51409932
Hf       6.33856996       4.44724004       7.60087002      -0.83433240      -4.73155400      -4.42113226
Hf       6.17361004       6.27771997       2.06525001       7.65191064      -0.49490275       7.43538582
Hf       1.71999000       8.40525000       0.08424117      -0.98273454      -1.65336253      -0.42372542
Hf       8.82242005       9.24112995      10.09319999      -1.29396288      -0.12918713      -1.28470874
Hf       7.28664000       9.30828000       3.22483000       1.71596821      -1.35136421       0.83982885
Hf       2.80608002       6.07054000       2.52537000       1.53770711       0.18482529       1.73257583
Hf       1.92398002       4.93760995      10.11339998      -6.16643623      -6.48138839      -3.17201697
Hf       4.35651998       6.54641998       9.37429001       0.52793304      -2.30097584       1.61985576
Hf       1.36403999       8.24073998       4.47628996      -3.02992072       3.37458731      -1.38227468
Hf       8.14865004       1.87443001       5.21322999       2.21587213       1.18182724      -3.22056205
Hf       4.03084997       2.58899003       9.21629999      -3.05020768      -2.18327828       2.02611187
Hf       0.51791297       1.36794996      10.01300005       0.90412533       2.74065339       0.64529087
Hf       5.56894995       0.84006597       6.57476997      -2.80179660      -1.37994938      -1.50659236
Hf       1.93499999       1.70014997       6.55409001       0.68965140       1.88419029       0.98893860
Hf       3.06593998       2.64832004       2.27085004      -1.06446990      -0.74146578       3.07959466
Hf       3.93278996       6.70569004       5.77899999       2.24096340      -2.60026183      -1.50148578
Hf       8.80100998       3.65265995       1.32754998       0.69428309      -2.87456128       2.22853049
Hf       5.27807999       9.43318002       0.29414111       2.50329278       0.90222043      -0.75689394
Hf       2.69609005       9.07843001       7.44328003       0.48009592       2.99658417       0.02920639
Hf       7.51594995       1.67676003       9.29719996       1.29820536      -0.34134640      -2.43728549
Hf       0.78401896       6.51302998       7.54295995      -7.45615885       0.09165751      -2.03268871
Hf       7.99619999       6.06213996       9.37049996       4.56246349       3.01953667       0.04013234
O        5.27741004       8.25068997       3.11408004       4.75888896       0.47676088       0.48742444
O        9.16782995       2.92066999       9.47488002       0.26890386       0.01372980       1.03420153
O        4.53570002       0.85604902       2.86006004      -0.89604432       6.43766608      -2.26605521
O        5.98039995       1.03066997      10.36399998      -3.85258100      -2.29589896       2.02993668
O        1.24531001       2.58948000       3.76170996       1.80371917      -0.76005104      -1.36787605
O        7.12176002       9.91594995       8.94537998      -1.20140766      -0.86905463       1.64028964
O        2.35449996       6.33763999       8.52938005       0.29656912      -0.69632315       2.08496716
O        3.32042996       9.70088999       5.72202998      -0.00971081      -0.15694041      -3.97850649
O        8.80298005       2.42088003       3.16140005      -1.24328335       3.29394205       1.42767667
O        1.37066003      10.21510004       3.36858001       1.85748359      -3.94106828       2.11434162
O        6.74659996       0.42494802       2.18723999       1.33002451      -2.59306739      -1.48337315
O        5.92705001       7.05400998       5.98903004      -1.37657940       0.56664190      -1.15414015
O        4.63411000       4.64833002       6.62259005      -0.51582588       1.56827338      -0.90597092
O        7.86985004       7.30713998       3.24120995       0.39007765      -1.12205760      -0.26409561
O        6.16282001       5.45990005       9.10172001      -1.34895301      -4.19148791       3.41782828
O        9.23574998       0.62204798       9.18004003      -1.11838741      -4.83338871       1.95698863
O        7.11456997       7.96178998       0.90218298      -0.41583068       1.44924217      -0.02494745
O        6.35153003       7.36411998       9.19943995      -1.89805276       5.42802753       0.16618778
O        9.27045999       1.27286005       1.46214997      -1.63740723       1.13077424      -9.63908463
O        3.94476998       2.06864002       6.10673001       1.95127241      -2.24179782       1.13014547
O        3.80129998       3.61164999       3.84723002      -0.85881747      -1.55168891      -1.92355134
O        3.84844001       4.50729996       9.30442999       0.10308001       1.22132737       0.11630996
O        1.85337000       2.81541003       9.49402002       2.18896588       2.73823699      -0.47487687
O       10.31739999       4.54816003       0.75072796       3.67907693       1.13354034      -0.60307534
O       10.28179998       5.16989000       6.17302004      -2.07398250       1.77345872       0.89295459
O        7.78142004       6.11621002       7.34444005      -0.01751929      -1.08954894       6.64237712
O        7.98483005       3.03432998       7.09735997      -1.40996578      -0.13026247       0.98413251
O        0.28004111       1.53365997       8.01338001       1.51795311       2.91921678      -2.41497608
O        3.17550004       9.10290002       9.28682995       3.16845006      -2.82275299       5.41743895
O        4.75475998       6.50949996       1.14210996      -6.44025136       0.60785224      -5.63899052
O        0.81742103       0.06764116       6.48040997       0.80636884      -1.62741963      -3.36190075
O        6.80813999       4.30842999       2.72185998      -1.48272740      -0.93999309      -0.63661561
O        4.36275998       7.34249995       7.69233997      -1.28472642       0.09532112      -2.57647374
O        3.95685005       9.13972999       1.58368996      -1.87363928       0.79971258      -3.39523636
O        1.04770999       7.60469005       2.14495998       0.30041627      -1.33520929       1.29990292
O       10.00019997       2.68680001       5.35827005      -2.54386578      -1.23128805       3.46568471
O        1.53174996       2.15934999       1.29783002      -2.50558929      -3.06935815       0.25181816
O        8.75646000       8.13967999       8.30293995      -0.95053670       0.72372851      -0.89624966
O        7.81618001       0.57233705       6.90202002      -1.15871830       0.42999928      -1.24564033
O        6.36656000       2.39818003       4.47517002       1.21809121      -3.34630213       0.61829193
O        9.85644995       5.20699000       8.78446003       0.75533112       0.83972833      -1.94854592
O        2.54212002       4.42015999       1.38372003       1.39033654      -0.69385125       4.03743512
O        7.07846001       3.09474996       0.19694111       0.20576854       0.06333326       2.34485076
O        6.38863002      10.15000001       4.63298995      -3.78983418       1.38107485       3.79282123
O        2.14546005       5.36632002       4.49207003       1.05371471       2.79397636      -1.47932873
O        1.49924997       3.67895004       6.72395003       0.63622873      -2.57340830       0.55197594
O        4.51099997       2.87988997       0.92605196      -0.69965780      -0.98243788      -1.63668546
O       10.31429998       7.80510997       5.80682004      -0.02653019       0.71128835      -0.77719138
O        9.95822996       7.36761003      10.15289996       0.71900922       0.44649564       1.45883713
O        8.84613996       0.27754109       4.35320002       1.56159326      -2.19587077      -0.25975481
O        4.89262996       9.51072995       7.45214995       3.72484249       3.54871145      -0.63337456
O        5.81566997       2.38684996       8.24130999      -0.65788142       0.11466189      -1.85679142
O        4.90026002       5.76467005       3.66085004      -0.69577428       1.21585790       0.49598507
O        8.02479002       8.32508004       5.76940995      -1.00891420       3.78608236       2.49596035
O        3.11549998       7.68564998       3.80036001      -0.30815840      -0.42585744       2.05563681
O        9.82326002       5.38248003       3.05781995       0.53802169      -0.12750978       0.88817691
O        0.85550503       8.86696003       8.14634000      -0.90962825      -2.28800941       2.35547365
O        2.50713999       6.48685003       0.53269197       1.23729139       4.54268434      -0.06784880
O        8.09844997       5.40938999       0.87562704      -2.38205233       3.89685578      -0.90687315
O        1.10311005      10.04520005       0.39258397      -1.42071318       2.55358728       0.11068814
O        9.29320995       9.24971996       1.50643003      -0.77637760      -2.08096901       2.67074760
O        6.93028996       4.71723997       5.81271996       1.30186224      -0.30863782      -3.62171149
O        2.03333002       7.46399997       6.39046998       4.60791401      -0.48601643      -2.89437436
O        2.88780004       0.83252595       8.42306000       0.75124989       1.88634312      -1.99902246
96
Lattice="10.38697426 0.0 0.0 0.0 10.38697426 0.0 0.0 0.0 10.38697426" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.79995554 stress="-0.025785239613203077 -0.023383009191142484 -0.004054417643890263 -0.023383009191142484 -0.0184816521634267 0.007680952131142221 -0.004054417643890263 0.007680952131142221 -0.011443235097791786" free_energy=-2708.79995554 pbc="T T T" config_type=wetmd 
Hf       9.54369996       9.56595001       6.92398000       0.96472862      -0.52195019      -1.40443843
Hf       9.65939995       3.98964003       7.27131003       1.41436212      -0.04197630       2.59911190
Hf       6.73984003       8.45578002       7.65221004      -0.31221748       1.53971882      -1.62195410
Hf       9.75977001       6.82716000       2.27727005       0.64773841       4.46198408       1.58617678
Hf       9.80947999       0.56647296       3.31312996       2.32950289       1.76887977      -2.60019701
Hf       5.67457002       1.59940001       1.74920999      -2.20257919       6.66082096      -2.43737942
Hf       4.52491998       3.42633998       4.37000999       1.59121663       0.90215313      -1.02833495
Hf       8.37750004       6.37010997       5.71426000      -1.73293773       2.53713795      -0.49010759
Hf       4.01818998       9.95844998       3.51368997       1.47471505      -3.02578991      -0.74162160
Hf       0.46884600       4.44638001       4.33394995      -0.52476386      -2.24405960       0.11776758
Hf       6.13338999       4.35139996       7.03460003       4.97593523      -0.98299995       3.58154493
Hf       6.48341004       6.75438003       2.53174998      -2.38484618      -1.03336847      -3.63084465
Hf       2.35814002       8.37759996       0.48492503      -0.64946813       0.74141511       2.03766620
Hf       9.11443000       9.36455000       0.14002576      -2.06388209      -0.63017593      -0.47462694
Hf       7.45374996       9.32625001       3.97000003      -1.17321009      -4.29427469      -0.95838140
Hf       2.70777004       6.12060996       2.96566001      -0.17616776       0.77020079      -2.30290383
Hf       1.62046998       4.86868000       9.97586997      -0.72049246      -0.46587710       0.19590252
Hf       4.40576996       6.37242003       9.17164000      -1.08689008       3.56750630       2.58413263
Hf       1.31677002       8.86544000       4.44682998       0.48201399      -4.50257572      -0.15830378
Hf       7.89807003       2.07715003       5.18195998       3.41713052       3.65422226       0.76830594
Hf       3.82239001       2.23268001       9.15262997       0.75181127       2.74054791       5.48705786
Hf       0.69250498       1.15020004       9.57133004      -2.50089055      -1.53943519       0.19766508
Hf       5.10412996       0.88670504       6.27152003       0.49447029      -1.29852875       2.31209568
Hf       1.60417999       1.79384001       6.09369004      -2.71375376       0.85383299       0.75329767
Hf       2.12613999       2.38117002       2.50361998       3.45343196       2.48280970      -0.82034900
Hf       4.58759996       7.02181003       5.45710999       0.55617343       0.17193725      -2.25093089
Hf       8.68225002       3.19534001       1.44645005      -0.79755632       6.52664786       4.16972310
Hf       5.50403003       9.36127998       0.14492571      -0.71738674      -1.07976732      -0.06924165
Hf       3.24205003       9.39418996       7.63575998      -2.85282867      -0.26148207       0.02135997
Hf       7.65550001       1.47689001       8.78579995      -1.80975097      -1.04676937       2.94350214
Hf       1.34174000       6.63425997       6.89210996       0.08261549       1.11110395       0.54095651
Hf       8.67843998       6.15015997       9.54948000      -2.43226192       2.89970415       4.87052829
O        6.07180001      10.15160002       2.08168997      -2.18785406      -1.35875847      -0.54850524
O        8.70448999       1.81694999       0.39642573       0.52134115      -7.97622872      -5.40135145
O        4.15832003       1.60891001       3.33855000      -0.67823269      -1.40226207       1.93646557
O        4.62866996       0.66863498      10.03169996       0.64125752      -0.58448857       2.34073223
O        0.93650902       2.36040001       4.09929999       1.72108050       0.88001471       3.07335974
O        7.14397995       9.97794996       9.57058000      -0.43465942      -0.30430347       1.51983938
O        2.24591998       6.52274998       8.56405997       1.97085763      -1.18242055       2.40207932
O        3.60476005       9.32447996       5.66623998       2.15881179      -0.33104726      -1.57326815
O        8.92058995       2.45248999       3.42184003       0.34792137       1.22210627      -1.06478707
O        1.37420999       0.15632573       3.59643998       2.11098770       0.65738244      -1.61830860
O        7.59300002       0.80491603       3.84546000       0.08637056      -0.78820159      -3.05354939
O        5.80294004       8.06649004       4.18107000       0.47529488       0.92577987      -1.39160656
O        4.75043002       4.83978001       6.00279997      -3.57392014       1.21475295      -2.63030348
O        7.93575002       6.98349996       3.82571997       2.03670762      -2.27398851      -0.53776608
O        8.04107000       5.74578000       7.89910000      -0.39116993      -3.29259087      -3.65236302
O        9.52287003       0.05012577       8.67628000      -0.21746662       2.57469257       3.03100608
O        7.87139005       8.59913003       1.68602000      -0.72597343      -1.45823168       0.74420013
O        6.56082001       7.29263002       9.04002997      -1.19164352      -1.78719673       3.81808416
O       10.31759997       9.95451996       1.45361997      -2.19312813       2.55007061       1.78616383
O        3.57607995       1.94274996       5.74840998      -0.82823904       1.26101695      -1.26898911
O        2.66672996       4.27073005       3.97486996       0.83081805      -1.36462661       0.18142824
O        3.43271997       4.57650003       9.17860000       3.24997578      -1.15443072       0.21600880
O        1.65303003       2.70690002       9.48334998       2.40836132       2.75081772       1.19095822
O        9.75956996       3.95901996       0.15012574       1.97222177       2.40629459      -1.12601661
O       10.27680004       5.70419004       5.95643999      -3.10479882      -3.15109456      -0.05119681
O        6.49378995       6.63599999       6.51297999       1.02279842      -0.95295943      -2.89480770
O        7.86877004       2.75982997       7.33789001       1.28486184      -1.29745928       2.07203246
O        0.16387301       1.78997003       7.55161998       0.80022710       0.63154583       1.14843407
O        3.89506996       8.52435004       9.33988000      -0.48359980      -1.54229510       3.59285078
O        5.38502003       7.04420995       0.79149305      -1.67364727       1.51862873       0.40669046
O        1.53282999      10.16130000       6.04166003      -1.96081820       3.41926270      -0.31393251
O        6.15161996       3.23809996       2.96720996      -0.94859628      -1.11118055       0.87760609
O        4.79328002       7.41904002       7.47790996      -4.25128089       0.58416635      -1.02969792
O        3.42239999       9.65337000       1.46293002       2.05287703       0.12435696       2.04813865
O        1.38116999       7.97018004       2.42545000      -0.78397180      -0.06903605      -2.10238199
O        9.78335997       3.25433003       5.59969998      -0.87422864      -1.65315633      -2.71970621
O        0.52336203       2.15160999       1.78893996      -3.70554326      -1.50205518      -3.17293960
O        8.90190004       8.22994995       8.62086996      -1.17777037      -0.93730018      -3.40750580
O        7.52511003      10.34897216       7.13085996      -0.29715964       3.06077330       0.30499935
O        5.88968000       2.71463998       5.91453998       1.32933580      -1.42568213      -4.33213791
O       10.22657227       5.44359997       8.79675000       5.19979445      -0.83589954      -1.93441422
O        2.02480996       4.60810001       1.61353003      -1.50365656      -3.55298605       1.05713444
O        6.44563999       2.49633996      10.16669998       0.96709407      -0.74269133       2.65375519
O        5.70617000       0.00972574       4.58599995      -1.85018285       0.97881933       2.57834858
O        0.88900804       6.25010001       3.68779996      -0.76736274      -0.33361093      -0.04500749
O        1.42263001       4.02036003       6.88852001      -0.29807730      -0.22431645      -0.78046519
O        3.79521997       2.45908998       1.36167000       0.46747767      -0.05153720      -2.99045398
O        0.07912579       7.89326003       5.57687004      -1.20616697       0.98859615       3.19982818
O        9.79339005       7.58878997       0.26002575       1.68163183      -4.13930254       2.41608302
O        9.32038999       0.58382575       5.36943001       1.16055917      -0.21452850       0.80871712
O        5.08214998      10.07899995       7.93968004       3.09216893      -0.75044828      -2.99525559
O        5.38156999       2.42800997       8.14211999       1.10954361       0.96973166      -2.94115142
O        5.05980999       5.87860001       3.60382003      -1.43991814      -2.32376091       0.19070958
O        7.89505001       8.55034999       5.74351003       1.12166851      -1.24078266       2.86911040
O        3.46765999       7.85795003       3.55198996       0.18065696       2.64572166       0.75902596
O        9.44788999       5.04279000       2.86823996       0.04096375      -2.29333559       0.39905265
O        1.48779000       8.61251001       7.59552001      -1.58492761      -2.46565071       0.75844097
O        2.50598997       6.43179000       0.71605297       1.47989312       1.11117859      -1.70623407
O        7.49020004       5.51186004       0.74507397       1.46505601       0.29626861       2.00779514
O        1.28427001       9.68532999      10.08360003      -0.03191694       2.37577293      -3.14262213
O        9.46533004       8.83081003       3.71618995       1.46387473       2.69352237      -1.48432419
O        7.80275998       4.40802995       5.98317004      -0.47501832       2.19543580      -3.91897290
O        2.54876000       6.61857003       5.35472995       1.34042679       0.11965552       1.85883073
O        2.97685001       1.05853000       7.99865998      -2.73594994      -2.50811228      -2.19506667
96
Lattice="10.3713626 0.0 0.0 0.0 10.3713626 0.0 0.0 0.0 10.3713626" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.15111933 stress="-0.01320753816731764 -0.015389860886678094 -0.006383189991184274 -0.015389860886678094 -0.0035652076780073308 -0.007849310342401921 -0.006383189991184274 -0.007849310342401921 -0.0015548083760928639" free_energy=-2714.15111933 pbc="T T T" config_type=wetmd 
Hf       9.75299997       9.48094005       6.67274003      -1.00647637       0.63938611       0.54285638
Hf       9.80467000       3.71879000       7.66567001       0.24887478      -2.51676224      -1.08871250
Hf       6.62331001       8.46713998       7.81466999       3.46495321      -2.70854143      -2.53824682
Hf       9.78878003       7.55602998       2.69381001      -1.12255330      -4.95075971      -2.49424437
Hf       0.06493738       0.50281797       3.00718001      -0.14433644      -1.40007807       2.19475775
Hf       5.61872002       2.04239997       1.54421997       1.93769506       0.90149880       1.32005009
Hf       4.26904005       3.61138998       4.43602998      -1.29175356       2.32726194       2.50693439
Hf       8.44267995       6.57609002       6.03763004       0.99398185      -1.84122272      -3.18756533
Hf       4.32773999       9.85276999       3.54506999      -0.63157312      -3.11925078       1.39047445
Hf       0.33233735       4.39346995       4.09885999       0.66628491       0.14298443       0.91098637
Hf       6.37602997       4.43888999       7.11279995      -3.52398363      -4.68346673      -1.89735192
Hf       6.56073004       6.27231997       2.16592000      -1.37744456       0.52837168       1.48790472
Hf       1.98230000       8.90896003       0.53169402       2.05838424      -4.04022228       1.72453975
Hf       8.95906999       9.01236998      10.36210004       1.35998353       1.72579320       0.37509095
Hf       7.49132004       9.14457000       3.71671998      -2.94864263       1.26321778       4.80560174
Hf       2.66715001       6.14266995       2.68406996       1.50119450       4.24044603       0.77736211
Hf       1.26015001       4.91629999      10.10050005       2.97726452      -1.80425134      -2.26031878
Hf       4.50003000       6.28704004       9.63273002      -4.85421958       1.50265594       0.84890411
Hf       1.51195000       8.26861996       4.78895998       0.68529758      -0.84040350      -0.69711579
Hf       7.85926000       2.69257001       4.53673996      -0.96044366      -0.24759433       0.32335971
Hf       3.96674003       2.69953998       9.08810001      -0.15304376       1.88768792       1.29483131
Hf       0.61937497       1.23172003       9.82634998      -2.93452367      -0.31910211      -1.10224741
Hf       4.49662996       1.10488999       6.36235004       2.71380331       1.63316357       0.80840603
Hf       1.06856999       1.81251997       5.79530999       2.93761577       0.28834938       2.69922617
Hf       2.20846001       2.70850001       1.86476000       0.68397799       0.51779811      -0.43360800
Hf       4.58814997       6.93210997       5.20886005       1.78918180      -1.02244302       0.83723967
Hf       8.77323000       3.65180002       1.40588000       0.18329717      -1.75068657       1.32558794
Hf       5.39268996       9.28950005       0.54723738      -2.68800322      -0.47410880       0.58675839
Hf       2.87910001       9.19469003       7.77410002       2.42355608       1.10819660       0.62029599
Hf       7.22009999       1.07994997       9.10789002       2.39151764       6.23485054      -1.49325679
Hf       1.71323004       6.21605004       7.24067999      -1.82649807      -1.60901852      -1.63079232
Hf       8.54921002       5.86718997       9.41968004      -0.15247489       2.25401620       2.11541115
O        5.93283997      10.31589998       2.27912000      -2.13136316       0.61958798      -1.35577517
O        8.83105999       0.80796099       0.03613735       3.02942407      -1.33344865      -0.85282107
O        4.45739997       2.02815999       3.35420995      -0.78815430      -2.70024225      -2.79131863
O        5.01263003       1.06961003      10.37040003       2.11850806      -1.52874355      -1.38810036
O        1.53233999       2.15116995       3.74301004      -0.29081878      -1.76081137      -0.00862945
O        7.14557003       9.76680996       9.85701001      -3.76441050      -7.07091459       2.25423440
O        3.26730001       4.56081998       9.38060998      -3.92307799       3.39154658      -0.99176106
O        3.40368000      10.11649995       5.53077003      -0.46817883       0.14156292      -0.25938621
O        9.69292002       2.75411005       3.03319999      -2.67042770      -0.11774907       2.53473376
O        1.77690004       9.62276999       3.49057003      -0.58011864       3.96546851      -1.41615323
O        7.71427001       0.77174595       3.62828005       2.74251659       1.02812668       1.53586534
O        5.64757004       7.99349997       3.60509000       1.16742588      -0.72109767      -1.71090720
O        4.79289996       4.98359001       5.83968003       0.16366162       1.73974936       0.15643903
O        8.04629995       6.92611999       3.78754000      -0.79713730      -1.38939977      -1.11934182
O        8.17348999       5.03205995       7.62208001       1.56464344       1.22754348       1.51613442
O        0.57063735       9.61094995       9.71972999      -1.99871767      -2.37606011      -2.71269373
O        7.94727003       8.70011003       1.96701998      -0.77838147      -1.34864568      -4.08007458
O        6.20439999       6.85357998       8.83082000       1.86491662       3.01561392      -1.28172934
O       10.16649998       9.21422003       1.71543001       1.42498520       4.94392771      -2.86038128
O        3.07610995       2.80219998       5.98545005       1.39697998      -2.96215432      -1.73654196
O        2.47618004       4.34536996       3.78999998      -1.36670710      -0.36163417      -1.80403195
O        5.39831995       4.79992998       8.88683003       2.68657224      -4.00073355      -1.54187361
O        1.65593002       2.85141998       9.65486002       1.54984687       2.24829624       1.33414377
O        9.74209998       3.77470004       9.90349996      -0.75154633       1.15240213       0.20444303
O       10.16000004       5.57861997       5.67294005      -1.45611667      -1.64880047       2.47001966
O        6.52258002       6.92385001       6.13192003      -1.74803877       0.59595054       2.11936842
O        7.67413999       2.41824001       7.58583002       1.45424632       1.04689420       0.50319522
O        0.06893741       1.54690004       7.80207003       1.28030329       1.32572308      -0.56590220
O        3.88449004       8.71504998       9.62539996      -0.14434918       1.01515345      -0.68316170
O        5.61218004       7.16238004       0.67831501       3.12342570       1.59897376       3.09727309
O        1.32720004       9.71374001       6.51716005       4.40258767       1.08194735       3.20986744
O        7.14128998       3.33378998       2.87332005      -0.84189545       1.10483248      -1.63245913
O        3.84625000       7.74770002       6.85832000      -1.02518304       0.78881047       1.97495304
O        3.52217002       9.14967997       1.72938001       3.87591896       2.08024981       1.14730078
O        1.23938001       7.43314002       1.88937000       2.39698366       0.80159522      -1.07911310
O        9.90165997       2.95836999       5.64624997      -1.82870829       0.92167237      -1.20523924
O        0.47421801       1.73252005       1.40414995       1.07028923       0.47206059       0.26727808
O        8.59328997       7.64571001       8.36239005       0.21775804      -0.68298038       0.49584629
O        8.63442000      10.06560000       8.12269997      -2.13836773       0.31272124      -0.14654873
O        5.84609005       2.88098002       5.34084995       1.75569297      -2.81938614      -0.15320835
O        0.17503738       5.71761003       8.66778000      -2.75948055       0.21257207      -1.35306386
O        2.03536000       4.97450999       1.42157000      -2.17794173      -6.85955440      -0.84598657
O        7.39594002       2.45508002       0.47253743      -3.80616210      -0.86956759      -0.51507330
O        5.85067005       9.74736998       5.19277998      -1.00665488       1.76608362      -1.30622495
O        0.49354297       6.32281004       3.75868002       4.88607001       3.95396249       2.56339173
O        1.23950001       4.04157999       7.15177003       0.87824207       1.18601568       0.43767745
O        3.91573004       3.07493996       0.74461696       1.12472338      -1.19620017       3.36741524
O        0.56133745       7.74656000       6.47498003      -1.40005873      -2.88318676       2.32052852
O        9.29664996       6.85469998       0.78233739      -1.36597649       1.10677238      -3.97530706
O       10.35440003       0.35340605       5.23562999      -2.43245968       2.82673514      -2.68016958
O        5.45153998       9.83824003       7.85284998      -1.87604493       3.30663162      -0.34291889
O        5.27144002       2.51286998       7.59170000       0.84204050       1.49304942       2.10250727
O        4.69624996       5.45654001       2.77035005       2.35602581      -0.25487250       1.48968584
O        8.36762001       8.57227002       5.59075997      -1.59273926       0.08260226       3.87720981
O        3.34766998       7.80867005       3.96734002      -0.75268188       1.84745082      -1.16444019
O       10.00350001       5.07170003       2.42837998      -3.49887918      -2.68696523      -3.76621838
O        2.04258998       7.17023002       9.14988004       0.58239241       0.20855756      -2.83574791
O        3.35644996       6.72463003       0.86579295      -0.13944544      -0.49708297       0.36281686
O        7.50816003       4.97545005       0.58674200      -0.87275923       2.37496423       1.41796763
O        2.28360997       0.52713736       0.25573737       0.90880763       0.59288303       1.26628241
O        9.77485005       8.89892003       4.06194997       1.83041089       1.04857016      -0.88725849
O        7.52802004       4.63586996       5.35247998       1.43825273      -0.03923439      -0.28239212
O        2.56647001       6.24026997       5.39373996      -0.87061563       0.29237802       1.67413840
O        3.54468002       1.08950003       8.22092995      -3.49094673      -4.67793891      -3.04188168
96
Lattice="10.34654058 0.0 0.0 0.0 10.34654058 0.0 0.0 0.0 10.34654058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.47168996 stress="-0.08057012782744509 -0.013802675842915408 -0.0001492015904467753 -0.013802675842915408 -0.025808233757245447 0.009363538354784613 -0.0001492015904467753 0.009363538354784613 -0.029100347361653376" free_energy=-2714.47168996 pbc="T T T" config_type=wetmd 
Hf       9.58816006       9.73068996       6.79985997       0.86622389       5.32437670      -2.99037859
Hf       9.43942005       3.09155998       6.83712997       3.03981572       3.41926398       3.65748564
Hf       6.83228996       8.73053003       7.30531000       3.80669873       2.80927303       3.96279922
Hf       9.95966998       7.15916998       2.03406997      -0.55017058       0.91462806       1.39012975
Hf       0.09665945       0.44975946       3.20310004      -1.82629688       2.40667844      -2.22162893
Hf       5.59096003       2.40608998       1.73660000      -1.55261480      -1.95920405      -3.52733390
Hf       4.04590999       3.55517005       4.90174002       1.15144041      -0.75093168      -0.11864980
Hf       8.71916001       6.48291998       5.67597000      -1.07675587       0.97002586      -1.72454642
Hf       3.76992998       9.88940000       3.89804996       4.16589213      -1.60306226      -0.56310256
Hf       0.60885946       4.24641001       3.76164996      -3.21675418      -1.58546307      -1.14911271
Hf       6.32621004       3.90597996       7.13892997       3.33146642       5.03521686      -1.67816854
Hf       6.44085002       6.26347999       2.67072003      -0.34215765       0.47416873       0.04983591
Hf       2.36932003       9.16366002       1.34396999      -2.60199816       2.26362586      -4.13225753
Hf       8.87876005       9.56122998      10.25579997       1.00403042      -0.58847295       0.17492889
Hf       7.10342995       9.38981004       3.51111003       2.08862749       3.59822619      -0.04907608
Hf       2.77437995       6.13969998       2.60929003       3.00618243       0.91535199      -1.33133141
Hf       1.03851001       4.79562001      10.15800002      -2.50037287       2.39489175      -5.88585154
Hf       4.59433003       6.03174004       9.48089995      -2.16111150       3.26148541      -0.63956834
Hf       1.56176995       8.16383003       5.03087996       0.26082300       1.87376942      -2.19417798
Hf       7.72764999       2.46630002       4.30759997       1.18155332      -0.67752239      -1.95463432
Hf       3.82728996       2.92177004       9.27353003      -0.63654840       1.98238045      -1.50599009
Hf       0.62619395       1.25581002       9.59388997       3.29884458       1.09027940       8.11292197
Hf       5.06221001       0.70195401       6.28007998       1.28318890       1.70301341       0.09975566
Hf       1.74663004       1.63518000       6.27858998       1.34542740      -4.37696861       3.25089987
Hf       2.48048999       2.55458001       2.09907004       2.87100687       2.52355454      -3.40319666
Hf       4.78269004       7.03060997       5.71978998      -2.06731932      -0.62767972      -0.65631770
Hf       8.56481001       3.56015998       1.22252002       1.75475049      -1.47903988       0.52678630
Hf       5.65960001       9.16977999       0.66418396      -3.19603139      -1.61988430       1.52984957
Hf       3.01157998       9.34604997       8.14222997       2.85499286      -0.24032200       3.05128454
Hf       6.82670997       1.47157005       8.99604999       2.26073062      -0.14971265       0.35161248
Hf       1.68726997       5.32577995       6.76341997      -1.03722575      -2.32995346       8.37994303
Hf       7.71512995       6.18454003       9.57416005       2.82632367      -3.10510101      -0.07928005
O        6.03792003       0.59835938       2.13940003       1.01172518      -1.70148740      -1.75111187
O        9.14472005       1.11798003       9.30639003      -4.91905465      -3.29130867       2.78415752
O        4.24052997       1.97042995       3.22569998      -1.69803049       2.18210276      -1.34921387
O        5.10046003       1.67045001       9.84616998      -0.65869114      -1.63140556       3.13087403
O        1.32039995       2.31871996       3.51225001       0.77947752      -0.35497626       0.62330360
O        6.82773003      10.08510005       9.90464997       2.93546480       1.45091796      -3.94025786
O        3.32293005       4.88012000       8.59771997      -1.81901785      -0.76581392      -0.04155809
O        3.49602001       1.40787002       5.34867002      -0.14717025      -0.26874870       0.57476530
O        9.57927000       2.78928001       3.63375999      -2.19370875       1.93208061      -0.85162147
O        2.00670999      10.12920001       3.61537005      -4.06033279      -0.35888961       0.45048068
O        8.26502996       0.68192104       3.55082999       0.37255808       0.62966663       0.11576889
O        5.81739997       8.14141001       3.95910996      -0.98335939      -4.14673539       1.27156801
O        4.89450003       4.93377002       6.11936003      -0.20371563       1.53668706      -0.36496029
O        8.43844998       6.54248998       3.61347001      -1.58152965       1.65071204       1.78701264
O        7.77200002       5.34976996       7.66695005       1.71732770       0.54276391       0.17049702
O        1.21092000       9.72799997       9.36527002       2.22242589      -0.27557786       0.22059441
O        7.55748002       9.00460999       1.33084996       2.19651802      -1.90180976       4.25650532
O        6.43863999       7.51692997       8.95513998      -0.35354605      -0.42634251       1.00646753
O        0.21695940       9.86882000       1.25429001      -3.64867464      -1.72307678      -1.61474987
O        2.55290004       3.48952001       6.33926996       2.98834384       2.10085374      -0.88038628
O        2.80368001       4.33141998       3.58325004      -1.34784619      -0.26882809       1.41978813
O        5.67550999       4.47717004       8.93423003       0.62875620       0.46787400       1.55368635
O        2.06572004       3.08267996      10.20660000      -1.61488982      -2.57307426      -0.08161975
O        9.22530998       4.47548004      10.01270003       1.83599108       1.37655267      -0.81386843
O       10.21700003       5.29359000       5.87183001       4.29782367      -0.01951483      -0.34010412
O        6.96986998       7.16483005       6.30921998      -3.69081473      -2.89915035      -2.28656429
O        7.70061003       2.55084005       7.61487001       2.36548235       2.65503915      -1.33994360
O        0.23395939       1.41425001       7.86195999       1.20674586       0.50641759     -10.39124649
O        4.05118000       8.70380005       9.80479996      -1.75871298       0.72948756       1.41186527
O        5.45551999       7.28963002       1.39808002       1.64115439       0.30372839      -0.15168050
O        1.69192001       9.28311000       6.88489001      -5.39419487       0.52991497      -3.14926541
O        6.94469002       3.28173002       2.69176003       1.72251527       1.46737102       2.10641922
O        3.69655004       9.07756997       5.86207002       0.63220228       0.04293916      -1.63015388
O        4.16583001       9.39714005       1.95823004      -1.21981538       1.17024031       1.04680269
O        1.48436996       7.47579005       1.46787002       0.19894945      -0.73277081      -2.10583313
O        0.62875937       2.76902996       5.57412000      -5.60499909       5.53993979      -0.61339828
O        9.81307005       2.02501002       1.12846997       1.17835640       0.80834715       0.26669684
O        8.90088003       8.93690999       8.26568003      -2.25392607      -2.91007035       2.89033225
O        7.60666003       0.37065944       7.33578998      -2.20673160      -1.91406630      -1.92122959
O        6.02561003       2.63113996       5.38950999      -0.66431484      -0.10395070      -1.25978709
O        0.85215702       6.37880998       8.85843997       1.98488320      -1.64037785      -0.72269323
O        1.48494999       4.72464005       1.74010996      -0.07579072      -0.76947916       2.08481098
O        7.24953004       2.74179001       0.04558706      -1.29870094      -0.39412593       1.19386968
O        5.47978004       0.14465943       4.40380997       4.64264463       1.42609993       3.54700373
O        1.09983995       6.88401997       3.51206998      -1.54877698      -5.70453995       1.65532650
O        0.70141599       3.94740999       8.13460995      -1.67885737      -1.10340282      -1.70197099
O        4.07821996       3.61743005       1.05724997       1.18866294      -1.45085822      -0.42340520
O       10.01470002       8.23465997       5.77042005       0.96792785      -5.88426986      -0.43384102
O        9.07590997       7.42409998      10.16444860       0.53626257       0.31324610       2.85447788
O       10.21700003       0.61425104       5.16258004       1.22558137      -1.10778235       2.38590337
O        5.14780000       9.47760996       7.58613001      -0.78936650       3.20094074      -0.05711542
O        5.18837996       2.51680996       7.49250996      -3.22808288      -4.83315393       2.22079618
O        4.97025999       5.47202996       3.69623002      -0.06390776       0.20253913       0.02668060
O        7.93468996       9.15856000       5.40235004      -0.69906711       0.24911750       0.63079318
O        3.36953997       7.90127001       3.75454996      -1.11507780      -1.11910969      -0.56440055
O        9.49263997       5.06703005       2.15500003       2.67244064       1.55866343       1.76213343
O        4.10996004       7.22937001       7.67822001       0.15942878      -0.77734983      -1.58093415
O        3.49187002       6.18840001       0.74363205      -0.99427016      -0.73848157       0.08269782
O        7.16265997       5.40235004       1.05309004      -0.34892199       0.17737753      -0.85715542
O        1.94446996       0.87738695       1.47605000       1.99388562      -1.12532894      -1.71703596
O        0.05595947       8.74900005       3.30512003      -2.06682309       0.87400154       0.94001821
O        8.38682995       4.13925999       5.42845995      -2.73171317      -1.60542190       0.13737840
O        2.50842999       6.40966999       5.43732001       1.17094479       0.78332208       0.73466091
O        3.10981004       1.25209996       8.18948997      -1.44470902      -1.75455634      -1.14066015
96
Lattice="10.32933073 0.0 0.0 0.0 10.32933073 0.0 0.0 0.0 10.32933073" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.17891146 stress="-0.02923881687064498 -0.012623423015560709 0.004062240707738082 -0.012623423015560709 -0.03771820338373521 -0.017713285302983245 0.004062240707738082 -0.017713285302983245 -0.07194016380818731" free_energy=-2706.17891146 pbc="T T T" config_type=wetmd 
Hf       9.40511996       9.95236997       6.74057004      -2.28440751       0.59864859       2.13817153
Hf       9.21085995       3.31729999       6.70559998       1.77129365       1.83575214       1.96075721
Hf       7.05698997       8.80922004       8.06002005      -3.00565977       1.61310036      -3.69519095
Hf       9.88204995       7.18331996       2.54581003      -1.11940970      -3.47968456      -3.25167141
Hf       0.17346923       0.96202201       2.92992995      -0.50946702       0.46075246       1.85966833
Hf       5.57035995       1.88555001       1.48165005       0.34889777       3.78654155       8.55999783
Hf       4.19185003       3.28393997       4.59743998      -5.98736944       3.17842996      -2.78662522
Hf       8.64673998       6.37124998       5.73839998      -0.34940066       4.47897085      -5.26315292
Hf       4.01846002       9.86610001       3.98718002      -0.68895047      -0.11862017      -1.82878227
Hf       0.30968201       4.27613995       3.87648998       5.57802334      -0.28433666       0.77884826
Hf       6.59797001       4.79448002       7.04131997      -6.07060418       0.90593991      -2.05990086
Hf       6.30183998       6.02328995       2.48087996      -0.00960069       3.56102332       1.70775980
Hf       2.34036997       9.29019996       1.33989000      -1.51831347      -1.34627103      -0.30466178
Hf       8.87565995       9.22434004       0.29476925       2.74661145       2.36898549       1.98569116
Hf       7.32398004       9.31823996       3.52059000      -1.62761872      -4.14667573       1.99953482
Hf       2.89961997       5.88881002       2.37689996       4.23781116       7.68853847       3.27784566
Hf       1.32382996       4.94006998       9.49576004      -4.22292584       4.76311677      -0.46562264
Hf       4.30166001       6.54588002       9.60657000       1.52790235      -0.21528044      -2.18179548
Hf       0.93709496       8.40425997       4.74016995       2.75326937      -8.99826191      -5.58988323
Hf       7.45117004       2.09287001       4.14757996      -1.40685458       2.19689242       3.67805075
Hf       3.69809005       2.57168996       9.12008001       1.22564566       3.10746828       0.04248974
Hf       0.87519996       1.24087004       9.96615002      -2.73260998      -0.43731206      -3.28102760
Hf       5.37088002       1.09535002       6.39068999       2.52787556      -6.50153327      -1.97680801
Hf       1.90208004       1.57621001       6.29947002      -1.95026528       2.58602059      -0.83760540
Hf       2.51709005       2.74962002       1.71058004       3.49311815      -0.20070055       2.31232337
Hf       4.27479001       7.11919000       5.42117002       1.09396498      -0.27689069       2.67191985
Hf       8.74596002       3.37172999       1.50550997       1.60005116       1.80072829       0.24113309
Hf       5.76721995       9.00342995       0.52392204      -1.98701688       0.33743540       3.14593402
Hf       2.88694000       9.19434996       8.34264996       3.01865403      -0.24142720      -1.28464032
Hf       6.88916004       1.61850004       9.12377998       2.20299628      -1.04176759      -1.87404877
Hf       1.96648001       4.91971995       6.76654996      -3.20157728       4.40350419      -2.83044141
Hf       8.04834997       5.73445005       9.54999998       4.14134631       0.55009554       3.83371946
O        6.44727995       0.26956795       1.87424002       0.02559275      -1.81850763       0.29624947
O        9.25480000       1.04317998       0.30946923       3.24607294       0.89454769      -0.95184913
O        3.95399002       1.88177000       2.88507999       2.32918408       0.65348995       0.27880468
O        5.18624003       1.72174005      10.12170003      -2.00145670      -2.56543471      -5.95725219
O        1.70262005       2.32288995       3.86504002      -1.51572762      -1.78734961      -0.37983305
O        7.25864000      10.07009996      10.06430004      -2.39521353      -0.12931969      -2.48339326
O        3.18372997       4.67229003       8.48028002       1.52320274       1.11213235      -1.35235583
O        3.70010003       1.20125995       5.40169004      -2.26467776       3.46399343      -1.30183368
O        9.22220001       2.71120999       3.53713005       0.94525097       1.50615567      -0.81620394
O        1.88862000      10.06239996       3.55789996      -1.21131516      -0.34256327      -1.15270434
O        8.27566001       0.71982296       3.30038995       3.51573482      -3.85044902      -1.32347270
O        5.52384997       7.95121997       3.84738999      -0.83156173       0.86623379       0.40863095
O        5.00435002       5.00028997       5.61259999      -2.09240044       3.44232217       0.35128907
O        7.79026999       7.17321003       3.65927996       1.28686051      -3.43338783       2.12720820
O        8.16187995       5.89891995       7.45589003       2.24497324      -1.14585882       5.54558315
O        1.50685000       9.55790997       9.59940000      -2.72141858       0.90360076       1.85315862
O        7.51940002       8.23559997       1.72117999      -1.40134391       2.53727537      -1.83732769
O        6.32439004       7.62008001       9.50701002       0.57569990       2.21091714       0.65559020
O       10.32260003       9.70192997       1.70114998       1.39767139       0.98451388      -0.55524821
O        2.94044004       3.23782003       6.35720003       1.02886474      -1.80297085       0.18332509
O        2.41620998       4.64686996       4.01693004       3.71002655      -2.25519713       4.33748518
O        6.33248999       5.61519999       8.93092001      -4.50279474      -4.80435455      -0.67918582
O        2.02511002       3.30894997       9.83169002      -1.21256902      -7.96044867       3.59118056
O        9.64542998       4.02679001      10.26130000       0.36400514       2.97738355      -1.20128091
O       10.25879999       5.27557005       5.56546003      -0.72146298       0.99654308      -0.23814169
O        6.24686005       6.93070998       6.63867997       0.22096371      -0.00570865      -0.27506567
O        7.87920997       3.02237002       8.15087002      -1.24292043       2.61180805      -0.39511707
O        0.54946926       1.12728004       7.83432996      -2.09796294      -1.01635424      -1.73249917
O        3.44175004       8.46499995      10.20089996       2.91166747      -1.17959583      -2.15488239
O        4.90144995       6.88044002       1.33980995       0.93691591       1.11970887      -1.82073449
O        1.47878996       9.29206998       6.05176998       1.90391129       7.99492419       9.22023590
O        6.72522995       3.13864998       2.65622995       0.59723660       0.01859324       1.00268345
O        4.42478997       9.64738997       5.78893004       0.07286342      -5.47252095       4.58555518
O        4.25050999       9.66792003       1.91327001      -0.45285887      -1.08316613      -0.26081145
O        1.23290003       7.61244003       1.64712004       2.41601206       0.84962049      -1.14060881
O        0.38670401       3.14418000       5.64374995       4.27435535      -3.50863068      -0.75240569
O        0.56216928       2.51346001       1.79917997      -2.43892144      -1.48719103      -2.88952004
O        9.24027004       9.53585003       8.71093997      -1.20809444      -1.55945424      -3.71339799
O        7.42229998       0.58096401       7.46044000      -1.43435770      -1.36259625       2.37829613
O        5.72015002       3.02093001       5.57572005       5.25818457      -4.77479370       0.62316543
O        0.84649599       6.26846002       7.82794003       1.73389711      -2.41955082       3.82710295
O        2.01034000       4.52121004       1.95774997      -7.22542505      -5.02196250      -4.95370079
O        7.47331003       2.63167001       0.36556927      -3.74559392      -0.63652248      -0.61465383
O        5.91293004       0.36625297       4.42460001       2.71662407       2.55194106      -1.43387240
O        1.12464999       6.19809001       3.42097001      -4.48378934       3.52703935       0.76335244
O        0.60060503       3.66930995       7.98508003      -0.06773067       1.40720636      -0.99006751
O        4.08079000       3.64613000       0.73533896       0.79912982      -2.85092361      -0.84215037
O        9.57622997       7.83041999       6.39262002       2.78782853       4.92347677       0.12239799
O        9.11889999       7.37316005       0.07556928       0.51668345      -3.83920752      -1.14926241
O        8.70603003       1.60447002       5.97374005       0.37017400      -0.83130457      -2.49710711
O        5.20781005       9.86952997       8.54435999       0.24404781      -1.03265147      -0.26425860
O        5.24372999       2.22246004       7.80962003      -0.06206970       3.65555326       3.60207127
O        4.78152002       4.95013002       2.83198000      -1.42636805      -1.15113559       2.35981348
O        7.49752002       9.23835002       5.92158002       1.77958118      -0.53092227       0.26756792
O        2.98073001       7.87272997       4.08346002       1.10501973       2.69749861      -2.47642473
O        9.53923000       5.12570003       2.47676000      -1.31644920      -0.26180901      -0.14901983
O        3.79086004       7.52509004       7.56159999      -0.58433473      -0.04176034       2.08972895
O        2.87581004       5.93694997       0.24816930      -2.46056248       0.03899548       0.14600059
O        7.52037997       5.42765002       1.16941999       0.16949362      -1.55642333      -2.25544321
O        2.60312996       0.90390300       0.79934497      -2.03890179       1.18290690      -0.92058568
O        9.51864003       8.71351001       3.74105004       0.75764056       1.85084103       1.80787724
O        7.91079004       4.60755002       5.49942999      -1.89336092      -5.36054824      -0.21456720
O        2.09719005       6.64981003       5.64144000       1.72217711      -0.82418702       2.35460218
O        2.72021995       1.02496999       8.39510003       1.96868700      -0.20764299      -1.33470401
96
Lattice="10.31956034 0.0 0.0 0.0 10.31956034 0.0 0.0 0.0 10.31956034" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.34872468 stress="-0.062294818445274874 -0.009571466042453439 0.01204833139455083 -0.009571466042453439 -0.07180646184473397 0.0004707715617666314 0.01204833139455083 0.0004707715617666314 -0.09213069126317389" free_energy=-2708.34872468 pbc="T T T" config_type=wetmd 
Hf       9.15972999      10.18239997       6.86004001       1.53160513      -2.78204335       1.30815459
Hf       9.15284003       3.55172003       6.93781998       4.61217820       1.16556718       1.91898902
Hf       6.78260998       8.72475000       8.19321999       7.90215591      -3.80316992       1.63486156
Hf       9.61804003       6.84962995       2.35404001      -0.02260509       8.11713901       1.34646115
Hf       0.28063962       1.05833995       2.85488996      -0.70799019       1.00046647       0.92679482
Hf       5.74864999       1.68066001       1.53585996       1.06805515       2.68307553       2.49320059
Hf       4.02436002       3.47448998       4.31246997      -0.60658716       2.13423352       3.17403667
Hf       8.58404000       6.70960002       5.80023995       1.34909261      -2.76168709       2.05038771
Hf       4.22129995       9.93992002       3.86600998      -1.56289277      -0.72391391       1.39093333
Hf       0.38663966       4.33962001       4.06235003       1.27276850      -3.92866749      -2.31819293
Hf       6.11736004       4.97932996       7.09770000       6.26105026      -3.45690868      -6.78156292
Hf       6.24689002       5.96541999       2.49326997      -2.08727139       2.90211817       1.90319808
Hf       2.04210003       9.14155002       1.30843996       0.53291541       1.15028083      -1.48293540
Hf       9.01823004       9.22692003       0.26703968      -3.80841421      -0.93946552      -0.20924358
Hf       7.51554003       8.93623999       3.76871004       1.46972248       0.63255229      -4.01914251
Hf       2.78745999       6.11758996       2.29003004       4.26230654      -0.51559637       0.44162653
Hf       1.31891999       4.98951000       9.58992996      -3.49909633       1.17061907      -2.82672816
Hf       4.44114002       6.46003002       9.44001998      -2.19959336       0.84277486       0.95155127
Hf       1.43707999       8.18445001       4.72067999      -7.68988967       1.41113774      -3.18751933
Hf       7.48556997       1.97362995       4.39102999       2.34121560      -0.67108431      -1.90812064
Hf       3.91159003       2.73057001       8.76608995      -2.72054943       5.10522036       2.87511285
Hf       0.43176101       1.03596002       9.81702995       0.86709449       2.68798068      -2.08164468
Hf       5.38809002       1.03495995       6.44876002      -0.93532072       0.85570282       0.58908262
Hf       2.14506003       1.51577005       6.28097997      -7.09960465       7.17941103       1.81360740
Hf       2.68214000       2.65724004       1.57530999      -4.05386450       1.29273439      -2.40849353
Hf       4.31820000       7.32137998       5.49607999       3.98721852      -5.05685934       2.75288527
Hf       8.86694002       3.52458000       1.45942999      -3.97209941      -4.43114789       1.96336592
Hf       5.36527997       9.16742002       0.69686195       1.69810075      -3.96817052      -0.33843318
Hf       3.02621004       9.17617999       8.11118000      -1.04939102      -1.14557641       0.00260656
Hf       6.92991995       1.72105995       9.12479002       4.87240446      -1.88348457       2.35043573
Hf       2.02148000       5.16440003       6.35073999      -2.14637699      -1.57239236       5.87188491
Hf       8.18810995       5.58220002       9.79302995       4.06675668       2.08029939      -6.69184159
O        6.37976004      10.25379997       2.39763003      -0.27259160       0.63387899      -0.91168413
O        8.62548996       0.88248505       9.58899997       2.86472729      -0.07306438       2.24481229
O        4.11486999       2.37672003       2.75495998       3.70050223      -3.29831180       1.56605764
O        5.02287995       0.67988999      10.30250004       1.21774625      -0.01121795      -2.47193295
O        1.68440002       2.71074005       3.38836995      -0.72753357      -4.30144849       0.33910423
O        7.12806995       9.58983998      10.20299998      -2.42397091      -0.74588554      -2.17610331
O        3.00496000       4.66467997       8.95805998       5.84272974      -1.13529875      -4.08844092
O        3.41235003       1.25391997       5.10276997       6.30440346      -0.93570400      -4.80397995
O        9.38056002       2.78438002       3.21840999       0.01262383      -0.74070380       2.95378815
O        1.71990003      10.05230003       3.62106004       1.94479721      -1.68439006       0.92757179
O        8.71052995       0.43285602       3.48434000      -0.54154852       2.23429578       0.61348385
O        6.04109002       7.70355004       3.76569002      -3.41251865       1.63594463       1.34408790
O        4.73436001       4.87867999       5.79713995      -2.57345427       2.40490850      -0.29945510
O        7.83910004       6.73551997       3.88484998       3.66095636      -2.37463391       0.73162947
O        8.44336995       5.99411002       7.76481005      -0.46323710       1.62971916      -1.08142917
O        1.52019002       9.48837001       9.34730998      -0.33999991       1.64415005       1.22350555
O        7.94803002       8.19884002       1.96876995      -0.30952933      -0.59866673      -2.55238550
O        6.87317000       6.99599000       9.69499000      -2.63215732       2.94250042      -2.26218484
O        0.10383965      10.15050004       1.30775000      -1.88952889      -2.82423558      -2.29648566
O        3.02683004       3.15874002       6.84763002       1.47136426       1.69466739       1.03041713
O        2.47370996       4.79040998       4.36953001      -0.32761064       0.10408591       4.41120390
O        5.39476997       4.97474003       8.68561998      -1.82028844      -0.80228627       5.55393408
O        2.04813996       2.85260996       9.92724997       1.31441262      -3.47620337       0.70971301
O        9.85232997       4.42933001       0.29023970       1.34975288       4.55708522      -3.83582246
O        0.03033961       4.92821997       5.90723996      -1.30019782       3.14259300       1.40649949
O        6.38661997       6.71745000       6.41729001      -0.15564631       4.88335283      -0.05765150
O        8.12616999       3.84822999       8.62474004      -2.64943903      -2.37088530       0.04007367
O       10.03639996       1.12130000       7.97858005       3.43981884       1.44552803      -1.83638504
O        3.42785001       8.42842000       0.14563965       1.34904107       0.64891840      -2.49012875
O        4.98952001       7.12127999       1.44272995       1.60905737      -1.60730454      -0.74776521
O        1.87013002      10.10189997       6.60649997      -1.22583657      -7.20359404       1.74799459
O        6.75133005       2.98373999       2.87743995      -0.04291280       0.24295593       0.59476136
O        4.12847004       9.12026995       5.87797998       0.38916941       2.80857922       0.76927795
O        4.19501995       9.78660995       2.01453999      -4.94101517       0.65673211       0.88398295
O        1.49028001       7.50673002       2.24996002      -0.51711282       1.42756236      -0.47798714
O        0.65397799       2.93955999       5.67407001       0.67230708      -3.58288033       0.07269624
O       10.26190000       2.17237003       0.95883896      -0.41021352       0.42182425       2.63217013
O        9.13509999       8.90366001       8.56533002      -1.96754589       0.82259975      -1.83833440
O        7.09079003       0.27887198       7.63789999      -2.16360839      -0.02489207      -0.90797225
O        5.66531004       2.78189001       5.55792996       1.24192464      -2.34699324      -1.91136098
O        1.09586001       6.25609001       7.84096995       1.11590897      -1.96283624       2.01913718
O        1.84557999       4.53166001       2.33491002      -1.62783608      -0.11431559      -5.39205488
O        7.31825997       2.53800000       0.42957296      -1.60518601       0.43228298       3.19429555
O        5.80777003       0.25740502       4.70657996       2.04492014       1.86420312      -0.21745072
O        0.55732798       6.26395001       4.09777997      -0.00500856       3.65277944      -0.51999644
O        0.52133965       3.70034997       8.44250001      -2.04031080      -0.36993306      -3.10506643
O        4.51661997       2.86690998       0.57729705      -1.22595020       2.21296624      -2.84449581
O        9.98110002       8.14164004       6.05611004       0.84067814       1.25030551      -1.06634640
O        9.63589999       7.47139997       0.44513970       1.84947389      -4.34831481      -1.28200420
O        8.48202001       1.81338998       6.15452996      -1.13102865       0.40969573      -1.03003775
O        5.06449998       8.64503996       8.48354998      -3.48872968       2.22876079       2.37289165
O        5.77540004       2.50235004       7.88870999      -1.99315929       2.02326163      -1.23978231
O        4.37132004       5.09309001       3.18046001       4.44034624      -0.25879578      -1.85006968
O        7.80591997       9.63832003       5.52192997       0.28352757      -1.78792667       2.78422657
O        3.86577005       7.54027003       3.74308998      -5.69339979       2.37150443      -2.20747815
O        9.45582996       5.06684995       2.48040003      -0.90671626      -3.96358730       2.64973410
O        3.60908997       7.24386997       7.72670001      -0.00556193      -1.06119381       1.14303749
O        2.93891997       6.01030997       0.31189499      -0.65787726       0.85839872       2.57440452
O        7.14422997       5.21282003       0.91440799      -1.42473286      -2.34420470       4.52713909
O        2.00076998       0.75812702       1.36946004       2.54251342       3.45564676      -0.39010985
O        9.91501995       8.55952001       3.27865001       0.32243680       0.10394045       3.23888431
O        7.96519001       4.63354998       5.71776004      -1.27383503      -1.50140660      -0.23207496
O        2.28882998       7.05811995       5.89429005       2.28748824      -0.27750482      -0.66219945
O        3.87791999       1.00487998       7.84105003      -1.85889186      -3.48815380      -0.71917764
96
Lattice="10.29579651 0.0 0.0 0.0 10.29579651 0.0 0.0 0.0 10.29579651" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.21731285 stress="-0.06583320419276462 -0.023323689975791217 -0.010855780844758162 -0.023323689975791217 -0.03542995537636546 0.032357145309057304 -0.010855780844758162 0.032357145309057304 -0.045365319457543796" free_energy=-2717.21731285 pbc="T T T" config_type=wetmd 
Hf       8.90127000       9.74973001       7.40136003       1.27137997       0.24873627      -4.70947000
Hf       9.78604998       3.69591996       7.00914002      -1.96984399      -0.76352804       0.07381269
Hf       6.15055996       8.28114995       7.63041000       2.08509914      -1.24203683       3.30387137
Hf       9.62071997       6.73376998       2.22057999      -1.94944896       3.97793799       2.72192477
Hf      10.12300000       0.84053997       2.98251001       2.71809422       0.09596971       0.73686211
Hf       5.76685004       2.02380004       1.46147997       3.66958164      -2.94376258       4.46438306
Hf       4.14717000       3.55853996       4.56533995       4.29619503      -5.37608571       0.79664258
Hf       9.02847003       6.79324005       6.18177002      -0.96892774       0.10114788      -1.41596033
Hf       4.12548005       9.97789001       3.45329004       0.81654294       4.12100317      -1.41104283
Hf       0.85110397       4.31542998       3.99501995      -4.28868064      -2.49655563      -0.52687585
Hf       6.39440004       4.64807996       7.00094004       0.97049403       0.11276159       0.04180595
Hf       6.37743998       6.61022001       2.49062998       2.09642261       0.08116635       2.15946411
Hf       1.55995000       9.04721003       0.39605695       2.30135427       0.99433005       2.32399327
Hf       8.38970996       8.98992000       0.06470352      -1.39861483       0.49300595       1.02739223
Hf       7.72118001       9.09542998       3.86036998       0.91695363       1.19112944       2.13601222
Hf       2.90297004       5.89569997       2.66901001      -2.47184653       2.93384098      -3.44111731
Hf       1.29990001       5.43134998      10.27090004      -0.51583420      -0.85873042      -3.27178486
Hf       4.58512003       6.06202002       9.75485999       0.22945938       0.18533950      -3.98794020
Hf       1.51641999       8.42539005       4.71436996      -2.76564069       2.59860911      -0.10202683
Hf       7.67928003       2.28978000       5.14656001      -1.60578717      -2.91500717      -8.73916489
Hf       3.77636998       2.95699003       8.88648997       0.86223733      -3.00528766      -2.78855789
Hf       0.86100349       1.63877997       9.50724001      -3.43931749      -2.24076838       2.12165678
Hf       5.17359996       0.84781395       6.72360000      -2.79766766      -0.82759857      -1.55664730
Hf       1.90178002       1.47223002       5.98506996       2.26537261      -5.82109287      -0.67474408
Hf       2.37730003       2.72734002       1.49646005       2.40371005      -2.22839697       0.38084115
Hf       4.75701000       7.24047998       5.34709999      -0.18793094      -0.08444387       2.05317770
Hf       8.58442005       3.60363997       1.68915998       7.62194997       0.09378426       9.06425397
Hf       4.93638996       9.27102005       0.16049396      -2.27848236       4.53657180       2.46306230
Hf       2.71237004       8.70373999       7.86800002       2.08191487       4.01115812      -3.36349569
Hf       7.43760999       1.61059997       8.78331003      -4.37947108       2.65657174       1.82855421
Hf       1.98724996       5.61584004       6.96327997       1.11412597       2.06214409       2.41043159
Hf       8.30150999       5.26856005       9.70393997      -2.33327086       2.44720509      -3.00008776
O        5.73094005       0.05630349       2.16443001      -2.31924689      -0.53505163       0.87587427
O        9.01724000       0.58076704       9.02413005       1.53186845      -1.15387197       1.45932671
O        4.09284001       2.48830004       2.47690002      -2.04415082       1.89149832       3.43150345
O        6.89247001       0.41853504       0.26140348       1.21786250       1.11598864      -1.85602368
O        1.20800004       2.55610003       3.01984998      -0.13310018      -2.02320724       0.54492784
O        6.42358996       8.66017004       9.68064995       2.19925275      -3.17175355      -1.46321365
O        2.99927003       4.78409000       8.55928997      -0.06311142       4.08200272      -1.92303523
O        3.78202000       1.19858000       4.74023001       1.30358467       0.12876820       1.30766384
O        8.84718000       2.48244997       3.42266005       2.38736418      -1.15616752      -1.13133460
O        1.74644003       0.26340354       3.87453999      -1.91937938      -1.64575451      -0.04632431
O        8.85988996       0.12310354       4.75677001       2.07935912       2.95731134      -1.00987150
O        5.93056998       8.21443999       3.97506001      -1.62138573      -2.00555029      -1.87656074
O        4.48037997       5.03070995       6.00227001       2.22330725       1.60817138      -0.42353462
O        8.27089997       7.19291000       3.92269003       0.65092264      -3.25486249       1.05910654
O        8.54043002       5.78089999       7.78262996       0.35908243       0.79190353      -2.28550433
O        1.22513997       9.76413002       8.84746005      -0.62919688      -0.09072405       1.40190694
O        7.76697005       8.17214001       1.93140000       0.10330010       0.95561821      -2.64828968
O        6.53573003       6.15447998       9.46423004      -0.33588650      -0.12120360      -0.50290979
O       10.10280005       9.69232003       0.97784595      -1.48123824      -0.99756653      -0.63195321
O        2.98698004       3.02374005       6.02086999       2.06622385       4.48160376       0.75279345
O        2.70854999       4.64482999       4.09121996       0.16313057       0.72440680       0.84844194
O        5.21834004       4.21942003       8.97590000       2.39955299       1.86654843      -0.99355432
O        2.04440996       3.22499002       9.69338997      -4.12906589      -0.62095187       3.34411363
O        9.87169999       4.32695005       0.04276874       0.33488174      -2.42936716       2.72153388
O        0.07030351       5.09504005       5.72004998       1.52728862       1.44608469       1.67071281
O        6.74541999       6.78082002       6.11200004      -3.19500006      -3.31130557       1.72294247
O        7.92632005       3.72391001       8.28442000      -0.58372651      -1.86826733       1.31208246
O        0.61254399       1.76175997       7.64402002      -1.66985687       2.24682163      -2.79850605
O        3.36816996       8.34819999       9.77564999      -1.45556783      -1.83068543       3.08128202
O        5.19971998       7.17744005       1.21314001      -2.12659741       1.23540280      -1.86222137
O        2.00563001       9.71856000       6.29940001      -1.23333803      -0.68170150      -1.93861727
O        6.53701999       2.66051999       3.30949998      -1.77292057       2.28404966      -1.93536780
O        5.25467998       9.09035003       6.20540000      -2.67795435      -1.67920311      -3.12951336
O        3.19380004       9.49385002       1.69795002       0.17951790      -0.91142773       0.38168348
O        1.01916998       7.09451997       1.31727005       4.64777019       0.04818739      -1.90251110
O        0.80532299       2.78726001       5.28113997      -5.75976178       2.81671833       1.14582434
O       10.08730004       1.78449999       1.17220001      -1.06242498       1.96720534      -1.12500387
O        8.39566999       8.22810004       8.41078000       1.04102654       1.04533231       0.62489053
O        6.84563000      10.19830005       7.64387001       2.74050319       2.39081239       0.54080671
O        6.01291000       2.69185000       6.15393996      -2.69167425       4.10900926       1.46743747
O        1.92940004       7.15165999       8.30877996      -2.64682256      -6.39459254       3.35916619
O        1.50532998       4.45557997       1.89765995      -0.05473130       3.60220313      -0.27222520
O        7.52191002       2.78531998       0.63381397      -5.73259026      -2.27702689      -7.13414693
O        6.37680000       0.71850348       4.88483005      -0.10142300      -2.12335130       0.71778671
O        1.19327005       6.49324000       3.81729000       0.80925189       0.65514456      -1.01966046
O        0.59589198       5.00435004       8.33439003      -0.83941457      -1.53977992      -2.47486700
O        4.32689003       2.14499000       0.33090350      -2.87532591       1.01870206      -2.73431830
O        0.55900348       7.64521000       6.53670998      -5.04942490       0.13655597      -2.02863702
O        9.38569000       6.76312999       0.05830345       0.30039525       2.56184704       0.12410531
O        8.25379000       2.00658001       6.84342001       3.96415156      -2.97059180       4.93803096
O        4.41965999       9.73566997       8.29037004       2.67286198      -0.91982097       1.81596349
O        5.24915999       1.74096998       8.54192003       5.58033503      -0.59549178      -1.65850302
O        4.67407005       5.34347999       3.04246995       3.83842736       1.10591395       1.59501121
O        7.99414999       8.60855999       5.99933005       1.19797347       0.44189086       0.50639842
O        3.51204002       8.34394000       4.20999001      -0.75607341      -1.68275595      -2.00184461
O        9.66399002       4.98395005       2.96568998      -1.51831914      -0.47285848      -0.47851178
O        4.41442005       7.16139004       7.96406001       2.18605363      -0.87713674      -1.08218412
O        3.22256001       5.22174002       0.71230346       1.31906769       1.40121428       0.39345271
O        7.82060003       5.59959997       1.49804004      -1.47644615      -1.51250529       0.53631840
O        2.09080003       1.02618997       0.49045005       0.63683755      -2.87005249       0.56263983
O       10.10960002       8.75015005       3.26799001       0.19197999      -0.04671809       0.65096607
O        8.12831997       4.21918004       5.48195001      -1.03797113       1.38779975       2.76959331
O        2.64254003       7.27686996       5.89581004       3.69663317      -3.16093482       1.90798237
O        3.12282998       1.17701000       7.50768998       1.07323614       2.28840506       1.67725294
96
Lattice="10.27921311 0.0 0.0 0.0 10.27921311 0.0 0.0 0.0 10.27921311" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.51937129 stress="-0.0694558266581342 0.007031623345230629 -0.0010951935181302578 0.007031623345230629 -0.054886961298992384 -0.0007023866066888998 -0.0010951935181302578 -0.0007023866066888998 -0.06503415936625806" free_energy=-2715.51937129 pbc="T T T" config_type=wetmd 
Hf       9.21743002       9.71681999       6.82387001       4.74082101       1.09645111       4.58187688
Hf       9.82953999       3.36275000       6.84202002       0.79723463       1.64623868      -1.27186654
Hf       6.45307999       8.25384003       7.61016002      -1.84280955      -1.72194810       2.87860782
Hf       9.60994999       7.47281997       2.50290996      -0.40971064      -5.49392923      -4.09805075
Hf      10.22680002       0.62559599       2.75350998       2.23671700       0.35650979       1.89855887
Hf       5.77147996       2.23603003       1.68967999      -3.89348288       1.77438925      -1.28801760
Hf       4.94064005       3.12388997       4.74750998      -3.53993882       5.08992456      -2.88951711
Hf       8.47015003       6.26397998       5.54539001       2.67232590      -2.28567821       4.83500185
Hf       4.09487996       9.81438997       3.36577003      -1.92846463      -1.62204930      -1.65588143
Hf       0.68007099       4.54048005       3.94172997       2.01421193       2.74003354      -0.08367516
Hf       6.53312000       4.84780005       7.27460004       1.15338334       0.34926827      -0.44382814
Hf       6.30785002       6.96922004       1.99297999       1.37242847      -0.35424864       1.65223867
Hf       1.78604997       8.67265002       0.71471204      -0.18357489       4.03763943      -1.47773075
Hf       8.18720996       9.31080001       0.07398690      -0.51304510       0.45953406       0.34814889
Hf       7.49120002       9.44679997       4.43446004      -1.08933149      -3.90295108      -6.39383171
Hf       3.41090996       6.18759998       2.36272000      -1.48864064       0.00334453       1.30413300
Hf       1.00785999       5.28256995       0.00318686       1.77861661       1.19796774       2.47687223
Hf       4.47211002       6.26153004       9.53416002       2.80124740      -0.86160843      -1.41661156
Hf       1.04779000       8.45397004       4.85578998       4.22099166       0.34332694      -1.39589733
Hf       7.59757004       2.16579998       5.00203995       4.47614068       1.55805897      -4.39959563
Hf       3.64589997       3.08112002       8.65362001       0.12632572      -2.49762309       4.72969521
Hf       0.55945501       1.03302998       9.35399995       4.24975225       0.59552246       0.33935132
Hf       5.18372000       0.57834204       6.69914996      -3.63641773       2.20913224       4.32983507
Hf       2.02927003       1.50938002       5.88192003       0.55272131      -1.98116808       1.90127752
Hf       2.33290000       2.56517002       1.78047001       4.88535996      -0.11044769      -2.45806326
Hf       4.44628997       6.70770000       5.31007004       0.33761476       0.85064234      -0.60115189
Hf       8.84543999       3.47283996       2.11011995      -0.72653332       1.00025828      -1.73414068
Hf       4.96061996       9.55351002       0.04618687      -2.49034982       5.37986061       1.14124221
Hf       2.83140997       8.55408001       7.65307995       1.94289735       0.30400516       4.05471041
Hf       7.40361003       1.91422004       8.89509003      -4.97698945      -0.67724939       0.48350704
Hf       2.04426998       5.50379003       7.42074003      -4.37912329       1.63727304      -5.14469021
Hf       8.61054003       5.27237996       9.61746996      -4.20241590       1.52046361      -2.13776351
O        5.18311004       0.45008686       1.95533001      -0.48026864      -1.35867581       1.91798260
O        8.90306002       0.95390203       9.44569999       2.38032633      -0.68571729       1.09479128
O        4.19525000       2.88296002       2.86456002      -2.47393482      -0.52703442       0.60395971
O        6.77125000       0.46554001       0.17198686      -0.28746671      -0.93202968       0.45255850
O        0.58678199       2.68314003       2.67757003      -0.58696060       0.61566777      -0.45847959
O        6.16465997       8.42385996       9.60913999       3.70710287       1.53260352       0.85908781
O        2.97661999       5.00695002       9.92942999      -1.27595981      -0.46694239      -2.38169060
O        3.85519996       1.52090004       5.00652004       1.76937056      -2.12522762       1.38461771
O        9.15311000       3.37578003       4.10710997       1.22022748       2.67921598       0.02156522
O        1.84202995       0.57976602       4.05926999      -1.89480002      -0.59969267      -0.96157445
O        8.98225005       0.24858684       5.08410004       2.04703481       1.49023547      -2.19139061
O        5.67475997       8.60846003       3.85004997       0.47224491       0.56435751      -0.40048867
O        4.99342998       4.86681001       5.72437999      -0.84548495       1.03251879       1.04504392
O        8.27221001       7.33020000       4.01659995      -1.86957426       1.20793034      -1.86376558
O        8.46067003       6.08513997       7.59127998      -0.16940807      -1.28290926       1.88260284
O        1.32895002       9.52116000       9.19547002       0.80480825      -0.16457726      -1.85539871
O        7.89792001       8.55419997       2.07605001      -2.50617737      -0.32072573      -1.83075427
O        6.51958999       6.57238002       9.02587996       0.91502509      -4.71289689      -1.98822404
O       10.00220003       8.91751002       1.01402001      -0.95737057      -0.99330190      -1.53637561
O        2.83450000       3.93019001       7.03525000       3.48536613      -4.05936873      -0.82907373
O        2.80527003       5.47945995       4.03305995       1.33528443      -0.35897170       3.04239507
O        5.27934999       4.41398004       8.72679002      -1.37579791      -0.15658892      -1.04912221
O        2.02765003       2.19863004      10.11010001      -0.28017996       1.33644619      -1.41035437
O       10.01760004       3.72251002       0.21378687      -2.09473025       0.84440562       0.94230283
O        0.03908691       5.24331004       6.22785996       0.76801572       0.05035348      -3.52980550
O        6.63738001       6.64186997       6.38046002      -2.81510586       2.27957178      -2.32198101
O        8.10888000       3.57232003       7.98920004      -1.00570236       4.26038320       5.17353307
O        0.32298686       1.25479002       7.19911999       0.09920084       0.49358265       0.61289604
O        3.56563998       7.99116995       9.99702003      -2.38363339       1.09253506      -1.50946232
O        4.94760997       8.27631995       1.52482999      -0.03251853      -0.42594351       2.40251036
O        2.11718999       9.61727002       6.30327001      -2.43516549       0.91454531      -2.15185914
O        6.49276001       3.06435997       3.55122996       0.16117913      -0.36206945      -1.61897869
O        4.82759995       8.83004995       6.03373003      -0.24693890       0.73031825       1.05601312
O        2.86009997      10.08740001       1.56888998       1.94004774      -0.90214007       0.87376236
O        1.70571001       7.01378999       1.58156004      -0.83155325      -2.26682536      -1.14044449
O        1.18285002       3.18976996       5.32373995      -0.46139359      -0.94349592       0.03687883
O        8.54439001       1.49310998       3.00838996      -1.88273233      -1.01979482      -2.14321454
O        8.77526000       8.87938000       8.58190996      -0.58519648      -1.03287123      -1.02218089
O        6.93458002       0.25088691       7.90014002      -0.38550194       0.08822304      -1.86211939
O        6.17437999       2.79403002       6.15309996      -2.81291986      -1.41617653       3.53025039
O        1.60583995       6.75221999       8.65000995      -0.54588212       3.02559515       3.92687398
O        2.20235996       4.58747003       2.03595995      -1.82414768      -2.17986587      -1.79459590
O        7.33003995       2.70683999       0.74616900       3.85574328       2.33633318      -1.25200193
O        6.48652998       0.52973596       5.31264004      -0.28369766       0.72066450      -3.76410820
O        0.69429105       6.79412002       4.03343998      -2.13369537      -2.89522516      -0.69050864
O        0.59616301       4.18760998       8.25184000       0.65657842       0.56967107       2.88102314
O        4.28721997       2.94239998       0.46526700       0.26840772      -0.96527650       1.77973069
O        9.87388996       7.91628002       5.95433997      -0.47655028       2.49274961       2.38785604
O        9.73923998       6.72613998      10.11039996       0.89456779      -2.24134611       0.33428761
O        8.32595004       2.12268002       6.64313996       2.84022110      -3.88178754       1.77416790
O        4.54250999       9.92220997       8.23457997      -0.83249048      -6.28156469       2.35423725
O        4.97339003       1.78721995       8.77424997       5.56455344       0.02550908      -1.44125230
O        5.34937004       6.01319000       3.42606995      -0.94136029       1.61754172       1.13853737
O        7.66395998       9.02758004       6.23457002      -3.48497625      -4.49867656      -0.16148431
O        2.70144998       8.15620004       3.52467999       3.49784993       1.06343882       0.62325682
O        9.92530001       5.43288998       2.16677003      -0.34282050      -3.02565118       1.81419048
O        4.28982000       7.04765003       7.60741999       1.51470799      -1.11314296       0.66971443
O        4.95380998       5.85404003       1.08452997      -0.30982793      -0.64011806      -0.23812457
O        7.54150002       5.37775999       1.00722000       0.51306374       0.60532247       1.17306408
O        0.77762504       0.58955903       1.07779996      -0.72680450       2.33760199      -0.64874782
O       10.12730001       9.02175995       3.25207998       2.62790737       3.96553308       5.38785294
O        7.66846002       4.51315996       5.44253003       0.30289073      -0.00407171       0.97113546
O        2.53993003       7.14991997       6.27096995      -1.50079724      -0.72429864      -3.08026708
O        3.08641001       1.18800001       7.67019001      -2.32016138       2.95120416      -3.08559452
96
Lattice="10.26770986 0.0 0.0 0.0 10.26770986 0.0 0.0 0.0 10.26770986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.83652217 stress="-0.078770672060477 -0.03981770500317614 -0.01982016190833185 -0.03981770500317614 -0.0565885119548987 0.019642961862897258 -0.01982016190833185 0.019642961862897258 -0.08162886421017486" free_energy=-2707.83652217 pbc="T T T" config_type=wetmd 
Hf       9.31812998       9.87720000       6.95500002      -1.38084355      -1.94115668      -2.54588395
Hf       9.89357998       3.43013003       6.71635000       4.49272157       2.31367478      -0.87178013
Hf       6.68299001       8.02857996       7.99742002      -4.93201460       2.10722892      -1.68213292
Hf       9.43640999       7.06643003       1.97343001       3.23478738       0.74487078       1.00014380
Hf       0.06129012       0.60887602       3.00709002      -0.84813781      -0.35742010       2.67859711
Hf       5.68493000       2.56368995       1.85067995       2.42823623      -2.97145711      -2.32239732
Hf       4.70321999       3.15443997       4.79878999       3.55668293       5.83759832      -1.63499038
Hf       8.72080000       6.41041999       5.44550005       1.41243845       4.72834512       2.63983744
Hf       3.92917996       9.73717000       3.57391001       0.84171207      -2.81340673      -0.98505170
Hf       1.01901003       4.89461996       3.95496002       0.30299008      -6.37966776      -0.90968110
Hf       6.22701005       4.82221002       7.14950998       0.17127944       1.83471238      -2.25001418
Hf       6.41362999       7.05548004       2.12351005      -2.72933078      -4.64016082      -1.73794184
Hf       1.70827996       8.92352998       0.66887199      -0.86851762      -1.72821000       1.56047171
Hf       8.26478996       9.64610004       0.13249011      -2.01201344      -1.00312738      -1.46914489
Hf       7.39376000       9.37630004       3.70406997       4.23208927       2.29892182       2.32229972
Hf       3.21870002       6.29048996       2.37971005       4.67317981       2.05733541       0.84158034
Hf       1.07219995       4.88801998       0.37869018      -4.58231948       0.05046495      -2.78731959
Hf       4.36677004       6.14122005       9.28705003      -1.35967977      -4.91470233       1.52055233
Hf       1.25280004       8.11548996       4.97966001      -0.34779128       1.90096441       1.76391431
Hf       7.97731000       2.14863996       4.90408997      -0.69662262       4.13624634      -1.69330275
Hf       3.47982996       2.98972003       8.85899999       5.27565885       2.33599368      -5.61041365
Hf       1.06997001       1.16539000       9.31188002      -6.09308006      -1.41831991      -5.13728735
Hf       5.02091998       0.50341596       6.79854004       4.42352947      -0.89193087       4.41759576
Hf       2.09566002       1.16928998       5.88166004      -2.94129295       4.20959982       0.67849969
Hf       2.53215997       2.14389002       1.44848996       1.21764642      -0.97098342       3.65607800
Hf       4.27607998       6.80573001       5.33693996       5.34445108      -3.24750982       2.81441889
Hf       8.81176000       3.47849002       2.03755001      -0.89976808       3.32146266      -0.75634925
Hf       4.97741004       9.57921997       0.58996597       2.95342886       0.02333592      -2.49354974
Hf       3.01644996       8.62074004       7.84446996      -0.61365317      -0.62991450      -1.59463556
Hf       7.32704997       2.02263000       8.75835004      -1.63109988      -0.16662440       1.48962321
Hf       1.54908004       5.50207996       7.30827003       5.12425036      -2.72164793       3.49105376
Hf       8.09742002       5.70064997       9.34440001       3.80317739      -2.19732358       3.05567249
O        5.94751005       0.41805905       2.10292000      -3.03627205      -0.11028859       3.69424880
O        9.12953001       0.80175998       8.96460995       1.46199680       0.18041417       1.70198930
O        4.01804996       2.71987999       2.92021000      -3.24237663      -0.28636146       2.00005453
O        6.63860999       0.51061999       0.15209014       1.76054137       0.28354473      -4.51753128
O        1.05189012       2.71438995       2.42356005      -3.23114403      -0.29901628       1.63757239
O        6.23017004       8.07237995       0.38109016      -1.62826315       1.93232447      -1.36362299
O        2.68112997       5.02052005       9.21330005      -0.92920737      -1.39266355       1.72156377
O        4.10816000       1.47799997       5.41360002      -2.91570319      -2.78818720      -2.55674705
O        8.79319998       3.97663002       4.18312003       1.80025252      -1.04454035      -2.96143453
O        1.75179996      10.09838588       4.05017003       1.30993610       1.58176938      -0.77464892
O        9.61415000       0.93509019       4.91526001       0.51332097      -2.01870149      -0.16099699
O        5.70690003       8.90669001       4.04185000      -1.65442455      -1.73398683       1.72973480
O        5.31936000       5.00576997       5.37059998      -1.41595323      -2.03502607      -1.77386215
O        8.24866996       6.69648999       3.70192001      -3.67745980       0.74733101      -4.55382450
O        7.92629005       6.59192004       7.71570004       4.57551250      -2.22010291      -0.34542874
O        2.24453000       9.92573998       9.27434004      -0.79238786      -1.51753650       1.27518160
O        7.67307005       8.48153998       1.81703000       4.53049042       3.02189098       2.42375897
O        6.24438004       6.26865003       9.19476005       2.12335461       0.65388175      -0.61622534
O       10.04470003       8.95734996       0.59130396       0.53626773       0.07218690      -0.10208951
O        2.43281002       3.32735005       7.00861995       2.23972271       0.69245945       1.03342647
O        2.81783004       5.69165997       4.33290004      -0.54097664      -3.39865858      -2.15553535
O        5.01202003       4.17615000       8.59475996      -1.35534320      -0.26999197       1.31091942
O        1.84017999       2.75902995       9.85741002      -1.04043680       1.35683564       3.13495714
O        9.43488000       3.64394000       0.16189016       2.39467603       0.77463317       1.22918842
O        0.47509012       5.06634997       5.84069999      -2.47313219       1.79531541      -1.23100529
O        6.43267002       7.11882996       6.31062997      -0.69960795      -0.55376396      -2.97474767
O        7.37937997       4.02721995       8.65777002       1.84804258      -1.71608570      -0.44623686
O        0.70879018       1.70636996       7.26030996      -1.44672409      -2.04088689       2.37798523
O        3.95228004       7.84051001       9.89482001      -4.42391372       4.71531592       0.63457081
O        4.32012003       8.16238002       2.52767001      -0.31067673       2.59984821      -6.11174179
O        1.62520002       9.67440996       6.47023998      -0.67352102      -2.38075403       0.49374821
O        6.50367000       2.92558997       3.45443997       0.00758379       1.37055938       4.41394143
O        4.35605003       8.60850996       6.25222005      -0.22400437       4.09609362       2.12504447
O        3.27233002      10.15339996       1.63012000      -2.48265150       1.52044910       0.05820548
O        1.39801996       7.43481996       1.93279001       3.12161993      -0.19420645      -0.58109087
O        0.88397096       2.89245997       4.94248001       1.39603088      -0.41335076       0.63637728
O        8.49928001       1.72849000       2.68812002       2.50449468      -4.16722178       0.15520376
O        8.26131002       8.56039999       8.79360997       4.44967583       0.33070719       3.75330957
O        7.36309005      10.08560001       7.53509996      -1.72100451       2.16922138      -2.31192255
O        6.18251996       2.93013004       6.11920002       0.05442922      -1.42523947       0.51735837
O        1.62377003       7.07117998       8.24484000       1.18060816       5.53125248       5.14746397
O        2.29077998       4.69018996       1.97080004       0.54337939      -1.44553856      -1.65993820
O        7.08693003       2.89451002       0.61241098       1.87386226       0.86218299      -0.55684726
O        6.93572999       0.65270096       4.95654996      -2.63590706      -2.45279511      -0.29783286
O        0.36169014       6.67700003       4.07605996      -1.63959956       1.13082188       0.81420027
O        0.22639017       4.54286999       8.34746001      -2.56411722      -1.09919146       0.24065776
O        4.28213002       2.18155998       0.63639019      -2.46053451      -0.07172986      -5.42649429
O       10.15140001       8.03952996       6.64831996      -0.01163072      -0.18228444      -0.56488314
O        0.04409016       6.53155002       0.02039013      -1.40014363      -1.67345575       0.42585900
O        8.46689001       2.28507000       6.85100003      -2.91182736      -2.97830060       2.11476526
O        5.05022998       9.63297000       8.46019002      -0.99013425      -2.54337342       1.69867989
O        5.02998996       1.92537005       8.30577003       4.44924203      -2.31877656      -0.94914681
O        5.08205002       6.24069003       3.17511996      -0.58552604      -1.89579711       4.19552371
O        8.50633003       8.71226004       5.23313999      -1.53202043       1.30098428       0.94764440
O        3.15549005       7.91739996       4.36748005      -3.74396291       5.35511813      -3.91078480
O        0.00809013       5.19134004       2.21570998      -1.54773067      -1.26838566      -0.67742563
O        4.50813997       5.98551002       7.29592002      -1.91191566       2.57944802       0.37107782
O        4.78648003       5.61065000       0.97696202      -1.29527120       0.47702975       0.02790404
O        7.93290995       5.89394998       1.27565996      -1.33164740      -0.26898817      -1.01231092
O        0.85087197       0.79672100       0.96908196       1.23779281      -1.18770711       0.70327429
O        9.82357001       8.79905001       3.10235003       0.88097784       4.53855980       0.13441384
O        8.29553004       4.82068998       6.19501997      -2.21921241      -3.72387053       3.17511420
O        2.44121004       6.87680997       6.30651005       0.78763512       3.82028940      -3.55513502
O        3.18167004       0.73562699       7.57443001      -0.43717524       0.71910459      -1.35388965
96
Lattice="10.25401786 0.0 0.0 0.0 10.25401786 0.0 0.0 0.0 10.25401786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.96715506 stress="-0.09411941401610546 -0.015278543315516093 -0.024898339279274546 -0.015278543315516093 -0.058535213198387476 0.009021163336401121 -0.024898339279274546 0.009021163336401121 -0.08061180268347104" free_energy=-2712.96715506 pbc="T T T" config_type=wetmd 
Hf       9.05704000      10.21700004       6.71790996       3.38583911      -1.26898315       1.98317190
Hf       9.89786003       3.51999997       6.90122996       0.16326467       0.51502631      -0.61302730
Hf       6.33856000       7.96301997       7.94916002      -0.12464478       1.23037446       4.30977769
Hf       9.99053000       7.18038995       2.16636000      -1.84734860      -0.66459971       0.52840346
Hf       0.21678214       0.78683304       3.32255004       0.15542551      -3.84998059       0.56175743
Hf       5.74094005       1.85010004       1.62416004       0.86360725       3.80446719      -7.12124605
Hf       4.43569002       3.73451002       4.36705003      -1.71433317      -1.43240947       0.53244138
Hf       8.53767000       6.95486995       5.37465002       1.51257474       0.12981423       1.35020066
Hf       4.15534004       9.77379995       3.65730998      -0.77077979      -1.74113108       0.08888336
Hf       1.00310996       4.01889003       3.60571997      -4.24229526       1.99220707       2.22949287
Hf       6.40622996       4.76824002       6.86422003      -0.35712966       0.59240829       3.83958343
Hf       6.28608999       6.85248000       2.19117000      -0.02785805       0.30403570      -0.11103149
Hf       1.74432000       9.01970000       0.57980595       0.74804725      -1.25642559      -0.26945124
Hf       8.35289998       9.24087998       0.26268210      -2.54831166       0.80103049      -1.50039809
Hf       7.32527000       9.76064005       3.66375997       4.82579844       1.01042799       2.05630796
Hf       3.14296004       6.10097000       2.52287005       3.61482363      -1.62217559       0.24580995
Hf       0.87884203       4.45545997       0.28108211       4.36994500      -4.86299904       1.45865221
Hf       4.36986999       5.88748001       9.72673001      -0.19055384      -2.22009663      -3.96604893
Hf       1.33113005       8.05615004       5.01624995      -2.06005625       2.33512490      -1.73015140
Hf       7.53091002       2.40467004       4.71227000       5.14490977       4.21626326       3.23975185
Hf       4.06436004       2.63360001       8.16056998      -1.83965717      -2.03896439       1.57910113
Hf       0.19933995       1.56888001       9.62794003       3.39427572       0.69793094      -1.42884356
Hf       5.63231001       0.70268211       6.55390002      -4.17534263      -2.62011745       6.55047606
Hf       2.01800999       1.21879000       5.98339999      -1.32956682       5.98347630       1.76268638
Hf       2.70906004       1.58351998       1.61045995      -2.16750736       5.44365096      -3.39031568
Hf       4.79879997       7.21757000       5.44686005      -6.37501373      -2.74048332      -3.32917802
Hf       8.27052002       3.62365999       1.90700000       2.53683877       2.07152958      -1.41608830
Hf       5.05490996       9.55932999       0.43052396      -0.21368447      -1.70819712      -2.24062212
Hf       2.78998998       8.93468004       8.00123003       0.84162609       1.09546485      -0.17444439
Hf       7.46449997       2.00056996       8.87295998      -2.01231722       1.97056252       0.64066555
Hf       1.82872000       6.07252002       7.83234000       1.01856813      -3.72000186      -2.36705932
Hf       8.40378001       5.91041005       9.24799002      -2.89592341      -2.47290441       1.93606956
O        5.75275996       0.31668211       2.65879003      -0.91197710      -3.52630693       0.46475374
O        8.92961999       0.55744502       8.84709996       0.68009008      -1.74677688       1.59388724
O        4.24091997       2.24264999       2.67212999      -3.57560155       1.03881606       0.42232459
O        7.05372002       0.61914396       0.22818215      -0.75244049      -1.54453788       1.20713075
O        1.21733998       2.32083001       2.91959000       2.27932954      -1.24433575      -1.70564303
O        6.47686999       8.16018997       0.37118499      -1.09543126      -0.64406890      -2.07480666
O        2.44701000       5.88065997       9.81597996      -1.71827748      -2.67550209      -0.20931732
O        3.53638004       1.98342996       4.93193998       1.80683758       0.44772638       0.90954614
O        8.95010998       3.39917001       3.93912003       1.83408395       0.55527308      -3.60803342
O        2.19932000       0.22568211       4.10905002       1.50151782      -2.32731048      -0.57083518
O        9.75410004       0.80708216       5.22331005      -0.38672964       0.27703344      -2.03564123
O        6.04578000       8.50746997       3.77730999      -6.89702968      -5.04091140       2.94269668
O        4.77252999       4.93893999       5.84021996      -1.97165232       1.58715416      -0.04979826
O        8.02488000       6.91331996       3.41470002       0.61598594      -1.60705503       0.94646881
O        8.50325998       5.99305005       7.43157996       0.07324813       0.79331872      -5.70035671
O        1.36402001       9.85968002       9.17556004       0.83035245       1.92008793       0.60408722
O        7.57988003       8.76701998       2.09546002       4.11715831      -0.47553632      -2.79402817
O        6.09100996       6.15271003       8.88257999       4.61669337       2.43577329      -2.20869151
O       10.15049996       8.57805996       0.63381202      -2.81831825      -2.52345915       0.64543520
O        2.58419000       3.67020000       8.13206002      -3.94928434       4.37882294      -1.77393865
O        2.64595005       4.59387998       4.23112000       4.05337582       2.00484120       1.61653581
O        4.95627000       3.82216003       9.16504004       0.78309955       5.61635687       1.80817968
O        1.87138000       2.32676995      10.17360001       2.19024284       1.07464696       1.32077396
O        9.93189999       2.85252001       0.88448215      -3.80445617       0.03877622       1.19341357
O        0.66488211       5.03466001       6.07344001      -0.39987808       3.45100966       2.66544373
O        6.43667004       6.85410003       6.19713997       4.52189225       0.58484497       1.37726884
O        7.31599001       3.98253000       8.29074997       1.80355590      -1.80815544       2.37027832
O        0.57164396       1.90256995       7.57935000       0.86268823      -1.68508004       0.03163529
O        3.54918003       8.27936001       9.98634001      -1.75521854       0.13357997       1.15940317
O        4.48998002       7.66552999       2.09680997      -0.13559058       2.90324671      -1.40692059
O        1.24539005       9.93446001       6.51210003       0.01336260      -6.17021071       0.68822714
O        6.41538997       2.79693000       3.22017997       0.85736162       3.21598130       0.38477053
O        4.48282999       9.15510000       5.78982998       0.39097143       1.89708401       0.25181446
O        3.47318997      10.04330005       1.64702004      -1.83077482      -1.35070282       1.47807276
O        1.64477000       7.07627004       1.91099004      -0.01980933       1.31709707      -2.35816579
O        0.74617801       2.91587999       5.38069005       2.47044726      -2.53365020      -1.99027573
O        8.63840004       0.99142705       3.10467000      -4.64161131       1.33545961      -1.72105172
O        8.37001999       7.91253995       8.99004999      -1.89900397       1.23666260      -0.21623840
O        7.22598003      10.06450003       7.46273003      -3.11890246      -1.36945538       0.33985148
O        5.31613004       2.68150001       6.47922995       1.70254277       1.85415341      -2.56587435
O        1.41416001       7.64339003       8.64362999      -1.52305474       1.05215282       0.98111815
O        2.48681005       4.15211997       2.01909005      -2.11309974       1.53848945      -2.29255239
O        6.91933004       3.05573003       0.59399003       1.51382286      -1.45129510       0.08816693
O        6.41104996       0.87951695       4.93488001       0.50838794      -1.66439129      -3.31978892
O        0.32848213       6.69636996       3.93049004      -0.21545056      -1.21135926       3.38049138
O        9.88281995       3.66943003       8.88160996       0.36898814       0.60444702       1.27801214
O        4.35743002       1.58889996      10.17222494      -0.18682958      -1.74366203       5.33079780
O        9.90173000       8.19811004       6.19690003      -0.18709847      -1.76468517      -1.07620968
O       10.09090002       5.82117005      10.10519997      -1.18997756       5.58354312      -1.76937855
O        8.34562004       2.13265001       6.90413000      -1.84327203      -1.51520786      -1.53148809
O        4.91378996       9.59341999       8.79391001       2.52585175      -3.03529093      -3.83214037
O        5.72933999       1.51147002       8.38379000       3.23977062      -0.57740698      -0.55321143
O        5.08925999       5.89609001       3.64969002       1.34829132      -0.98861378       0.14295969
O        7.85403996       9.06385000       5.53025997       0.00266649      -2.27399420      -2.25813313
O        3.20743997       7.43151003       4.12305998      -1.29556995       2.17684717       0.22383627
O       10.00780002       4.98387996       1.95784003       0.54356976      -0.02424520       2.65404335
O        4.13124003       6.85678002       7.76936997       0.41201403       1.93604876      -1.15277814
O        4.63142004       5.40845004       1.16440997       1.47112405      -0.02476800       5.30470647
O        7.58057002       5.28520997       0.77940103       0.17374573       1.90536602       3.14352913
O        0.59353403       0.51716098       1.16685002       1.86269570      -0.22108551       1.35555299
O        0.37898214       9.02377002       3.13686997      -0.64939963      -0.57199938       0.54699413
O        7.70122003       4.39747001       5.60686005       0.34476491      -0.68833260      -1.91116928
O        2.37594997       7.43578001       6.45188003       0.86994981      -0.16611881       0.17873594
O        3.26170003       0.67025295       7.78155000       0.01203884       1.32654496      -3.57980371
96
Lattice="10.24752365 0.0 0.0 0.0 10.24752365 0.0 0.0 0.0 10.24752365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.50104968 stress="-0.07962612627957279 -0.00699623299608692 0.002175898240394546 -0.00699623299608692 -0.04233089316715612 0.004970880611167136 0.002175898240394546 0.004970880611167136 -0.09197417808182762" free_energy=-2708.50104968 pbc="T T T" config_type=wetmd 
Hf       9.31815001      10.24130002       6.80708001      -0.33138734       1.12008268      -1.52471195
Hf       9.66982002       3.75053996       6.98314999       1.78372202      -0.85302220       3.60317326
Hf       6.17733996       8.15760996       8.11163998       0.72313331      -2.91304430      -4.64509344
Hf       9.95144000       7.02646002       2.57094997      -1.03898458      -0.74861512      -1.68543417
Hf      10.19540003       0.62008503       3.00377996       1.87544059       6.23983604      -1.34000385
Hf       5.95040999       1.67454999       1.35062997      -1.81345717       2.04809632       2.94066143
Hf       4.42910003       3.89979002       4.22435000       3.13638433      -2.94930833       2.41074932
Hf       8.53734005       6.57151004       5.41608002       1.30965224       4.72832287       1.77930569
Hf       4.18645998       9.44919001       3.73977996      -3.81563944       1.02923809      -2.11770925
Hf       0.78485804       4.09423001       3.78500002       1.34244868      -3.15083705       0.29819824
Hf       6.63192995       4.92611999       7.10796995      -3.29569635      -2.48768323      -1.19720615
Hf       6.35187999       6.94655003       2.38078001      -3.46000489      -1.55364376       0.02441883
Hf       1.65251003       8.65473998       0.52505903      -2.46589926       2.94444752      -0.06256922
Hf       7.98588995       8.87357995      10.18729998       3.43750146       2.79735266      -0.48264999
Hf       7.12342004       9.71991995       3.43735996       4.16939439       2.71871445       1.94517279
Hf       3.21446002       5.93769004       2.52903002       1.79118795       1.84707954      -0.54726129
Hf       1.25761002       4.48543999       0.45036698      -5.02878892       2.06271670       0.83139327
Hf       4.78491003       5.93581997       9.74928997      -2.96125157       1.17444986       3.14156938
Hf       1.30532003       8.38945004       5.07399001       0.24286114       3.35844205      -1.41054194
Hf       7.71615003       2.79226000       4.70297002      -0.84584886      -1.66233568      -0.74364820
Hf       3.95243995       2.65918002       8.13678003      -0.87964456       2.05793626      -0.24693037
Hf       0.16537638       1.66396000       9.92263995       0.23378595      -1.29579272      -3.00921449
Hf       5.69499999       0.72257503       6.48093002      -0.39557976      -3.61966573       2.85646429
Hf       2.08441005       1.45095005       6.01045996      -5.63084777       2.38497466      -3.36147984
Hf       2.80084999       1.56744001       1.13372996       1.28701133      -3.14218523       2.85913976
Hf       4.48343998       7.01183998       5.49286000       0.31369837       2.01496563       2.02792742
Hf       7.95440997       4.09746003       2.02657999       2.15220216       0.58421791      -1.68945942
Hf       4.76124000       9.07425003       0.28937634       3.70545801       9.00943300       9.22787403
Hf       3.00584996       9.16689000       7.96273998      -0.51067303      -0.54296340       0.18837714
Hf       7.52956004       2.02529004       9.07384997       1.87813081      -5.98851315       0.89196703
Hf       2.01443996       6.08286999       7.69242004      -2.53991486      -0.59040711       1.13799067
Hf       8.52388997       5.97897004       9.22871997       4.68139881      -0.02776780      -5.23597035
O        5.45743995       0.02637631       2.43836997      -0.46234343      -1.61157781      -2.63168803
O        8.97197001       0.37947636       9.34841002       1.00339549      -1.51206609      -1.59715536
O        4.43066995       2.62100000       2.55789995      -0.66318774      -1.05027950      -1.05837846
O        6.73805996       0.21197638       9.75111998       1.62194288      -2.54319193       5.38798574
O        1.35627000       2.01658999       3.30983004      -0.06351309      -0.35002002      -0.46436281
O        6.11338998       7.67165999       0.09427640       2.08371484      -0.33104104      -1.38890467
O        2.70359996       5.38192000      10.19160004       5.63173222       3.54790385      -2.47936586
O        3.78791995       2.87196001       6.00164996       0.92328402      -1.84703423      -1.74762465
O        9.12966003       3.11801002       3.28361001       0.36101342       2.08761224       2.86631159
O        2.27574003      10.21069999       4.46819997       0.88299300       0.71073226       1.08448920
O        9.49428998       0.86245403       4.78488001      -0.35688387      -0.17956805       1.71651121
O        5.94077004       8.45196004       4.03926998      -2.26712849      -5.50828170      -0.45474537
O        4.78729996       5.46456003       6.46016997      -2.80563218      -1.64159064      -0.65888559
O        8.09533002       6.00617998       3.40940000      -0.61171088       2.64802686      -0.96878302
O        8.47487996       5.58563995       7.35986002      -0.30539282       0.62039981      -1.11955950
O        2.44067997       0.38638503       9.75342997      -0.08598248      -1.70557780      -1.67653948
O        7.65489996       8.38162995       1.87962999       0.90008369       0.98284652       1.31073029
O        6.20528004       6.17511000       8.48226996       3.78406438       1.59625823       3.07045560
O        9.86409001       8.15611997       0.42017634      -0.10102841      -0.69765277       1.55148842
O        2.27240999       3.38972004       7.81652001      -0.29751116       1.68165260       0.63691486
O        2.80533000       4.91323004       4.44937004      -2.31075808       0.16784702      -1.49799006
O        4.97774998       4.45731003       8.73775999      -2.38098274      -6.25012021      -1.10872563
O        1.81884004       2.83670997      10.17289995       1.93188160      -4.46652754      -0.41066365
O        9.55258005       2.29983995       1.27095004      -0.80328615       0.49453488      -0.96755432
O        0.47399900       5.35499002       6.80956001       3.45947550       2.43908173       0.64183682
O        6.47174998       7.00412995       6.35617001       2.02920453       0.62912540      -2.49492181
O        7.35885003       3.62847996       8.51538001      -2.26372185       9.48371082      -4.91152716
O        0.36177632       1.48770003       7.44427000      -0.71288337      -0.76179602      -1.32212661
O        3.38705005       8.16942997      10.11840004      -5.07195467      -4.38380339      -2.08864129
O        4.52889000       7.78157001       1.93974002       1.89770522      -0.87489837       1.48680205
O        1.49010000       9.80950996       6.67569999      -2.71427032      -2.14902381      -0.94858904
O        6.48081002       3.92644997       3.25319997       1.25988337      -0.55477887       0.72821085
O        4.57006998       9.22630002       5.82201999      -0.72391531      -0.19701784       2.68275993
O        3.15936001       9.88646004       2.01619003      -1.92299403       1.54886113      -2.77450428
O        1.91760998       7.12361997       1.76545998      -4.12700238      -0.01059861      -0.61992681
O        0.77713899       3.35351001       5.72267998       1.02411509      -2.06845276      -4.16773813
O        7.22151999       1.40543004       2.77676001       4.76372731       0.45623257       1.26841996
O        8.23203004       7.77425000       8.46137997      -0.51526826       2.18767173       2.48469638
O        7.05366002       9.64091001       7.27191998       1.54295910       2.16637997      -1.78834765
O        6.14029998       3.62229005       5.61957002       0.49558005      -1.46526194      -0.33275634
O        1.53926997       8.06177000       8.67997000      -1.15173528      -1.61388204       0.24642755
O        2.21256999       4.05071995       2.17282005       0.18224441       1.94427240       1.55532409
O        6.93584998       3.24624999       0.56889005      -0.05242160      -1.74458454      -0.21756086
O        5.94253005       0.77718603       4.68304002       1.21492435       1.38794835      -2.00350991
O        0.20577632       5.86774998       4.33696997      -0.11395405       4.12944852      -1.99530257
O        9.45577999       3.07269998       8.93553002      -0.18399635      -0.60053656       0.34695632
O        4.71476000       1.02853001       0.07777635      -4.50130128       2.06616211       1.47006583
O       10.04850004       7.77486004       6.16277997      -1.39861217       0.72959105      -0.43463511
O        0.18107630       5.20292999       9.21797001      -0.46279939       2.76385999      -0.24337029
O        8.07737995       1.73007005       6.65159997      -0.72637111       0.62453358      -0.08979369
O        4.98358001       9.46929996       8.72152996      -3.11862493       1.08677996      -4.09010601
O        5.70820997       1.54754997       8.26284998       0.04876362       3.07917661      -2.01071138
O        4.72825004       6.00735004       3.89214998       3.18190325      -0.70317892      -1.55883720
O        8.16554995       8.94444004       4.94981995       0.60714715      -0.85321238      -0.36351850
O        2.90802996       7.88532998       3.66682005       0.32559843      -1.79910473       3.60556925
O       10.11750000       5.29903998       1.71760998       0.72466904      -0.96951280       2.34302661
O        4.02469001       7.25646999       8.14597001       0.47386097      -0.82489408      -1.18180220
O        5.13631996       5.40871000       1.59479997      -0.19677338       0.62874668      -2.13180999
O        8.21176003       5.82747997       0.67331600      -4.98179082      -0.92873585       8.47864877
O        0.72001899       0.34489998       1.01638004       0.91099872      -2.15854231       2.76915345
O        0.19677633       9.02368998       3.22450998       0.24428755      -4.70184378      -0.02683496
O        8.57847002       4.67943002       5.48413997      -2.13906363      -6.60118034      -2.40415045
O        2.48703003       7.47728998       6.20708002       2.25449621      -3.04361407       2.32097581
O        3.21716998       0.83754097       7.26500003       5.77935311       0.21906505       3.51368945
96
Lattice="10.23444335 0.0 0.0 0.0 10.23444335 0.0 0.0 0.0 10.23444335" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.88378796 stress="-0.02977709396120031 -0.008299948817977411 0.001334682083260118 -0.008299948817977411 -0.04100149359762772 0.02813481044773463 0.001334682083260118 0.02813481044773463 -0.09941953148739892" free_energy=-2708.88378796 pbc="T T T" config_type=wetmd 
Hf       9.22401999       0.08265664       6.65924003       2.85466260      -2.13579875      -0.11059609
Hf       9.78191004       3.86237003       7.33152005       1.55794748       0.37631102       4.27161695
Hf       6.58989001       8.00545998       7.51698996      -5.05701541      -3.58687941       0.52679869
Hf       9.21221998       7.40365998       2.43799004       8.52557067      -2.25632009       0.03009891
Hf       9.94296999       1.12839998       2.45453996       2.10575615      -4.12613632      -1.03077086
Hf       6.33812005       1.60875000       1.74450999      -5.52813797      -1.71684201       1.39772457
Hf       4.60251003       3.38917000       4.38453000       1.82626725       4.26164361       2.78235932
Hf       9.21275995       6.51543997       5.47477997      -1.70470321      -0.80541591      -0.65790400
Hf       4.03724002       9.62544996       3.50761996      -0.98095883      -7.40080848       0.56372854
Hf       0.72409598       4.37705998       3.97114998       2.85490403      -3.19029896      -0.27984755
Hf       6.29732003       4.42452999       7.13532004      -3.33018237       4.12452693      -0.72487464
Hf       6.43696000       6.85702997       2.63676995      -4.40092023      -2.12344736      -1.31111450
Hf       1.36603004       8.40668005       0.24255661       2.26028408      -0.01362721       1.49473350
Hf       7.80155999       9.23422005       0.28935668       5.98866813      -2.24042181       3.49374551
Hf       7.33945000       9.42364997       4.10043004      -0.44575243       1.60992461       0.66962000
Hf       3.38955000       5.91951003       2.50688002      -0.15459008       3.34052479       1.35618271
Hf       1.47544003       4.57879999       0.28955666      -2.63442880       2.17262441       1.43886816
Hf       4.82491001       6.18974999       9.95317997      -1.82883173       2.03990185      -5.53911084
Hf       1.36172001       8.35163000       4.83162002      -0.09500809       3.33508358      -3.58510402
Hf       8.18936996       2.45024998       5.03102003      -2.86176145       1.55647056      -2.43748914
Hf       3.29049000       3.11051005       8.63786998       4.38962961       1.60853988      -2.35562435
Hf       0.70507096       1.10173005       9.25747004      -1.28764302      -0.61904617       8.74088538
Hf       5.31365002       0.69276599       6.68876999      -0.54021825       2.19283527      -1.10591802
Hf       2.01251005       1.66892003       5.99587003      -2.09912704      -1.24312443      -1.38266657
Hf       2.66917998       1.66406000       1.87781004       2.05176333      -0.56240136      -4.56351096
Hf       4.29907004       6.84725996       5.41718001       0.65563224      -1.79975873       2.57794061
Hf       8.14705003       4.02093001       1.92960000       0.19936345       4.38612168       0.87414982
Hf       4.81374996       9.38123997       0.20715670      -5.06985918      -0.54362019       3.56630578
Hf       2.92745004       9.37892003       7.70992999       0.02324512      -7.22862834      -0.24364994
Hf       7.63221004       2.22267997       8.83068004       3.89492062      -0.67291327       0.46258987
Hf       1.80537996       6.15888004       7.51420005       2.60205300      -0.91640788       2.36818422
Hf       8.40785005       6.23132998       9.26315005       2.07963604       0.08701101       0.47219696
O        5.09342997      10.17450001       2.13705002       5.56039870       2.40371324       0.50461955
O        9.02656002       0.41588899       8.62682999      -1.57564715      -0.23245918      -0.32540738
O        4.35187997       2.29053003       2.91771003      -3.91597757      -3.81121759      -3.68137337
O        6.72243997       0.41855670       0.21075666      -1.15556522       1.16824336      -1.16832227
O        1.43527005       1.51781001       3.29425004      -0.08121353       0.43488745       1.82548157
O        6.25161996       7.84530998       0.29685668      -0.60108697       1.44650851       2.28319203
O        3.00539004       5.53019999       9.38198995      -4.11526698      -1.11546820      -1.30490643
O        3.87438004       1.96559004       5.47934995      -3.60216039      -2.57092723      -0.67645337
O        9.20495005       2.87523995       3.11336997      -2.55234477       0.24811024       2.10349689
O        2.48529998       9.97645002       4.53137000      -2.99886251       1.68236791       2.04242168
O        9.09920000       0.73954999       4.71524999       0.08727655      -2.16391392       1.38201888
O        5.64335998       8.12971002       4.18617001       1.17976193       1.95073489       0.28651955
O        4.26374995       4.59619005       6.25233003       0.13213291       2.10194051      -1.06869880
O        7.88175002       5.53495000       3.37092004      -0.20142061      -0.89013783      -1.92741805
O        8.79614002       6.18378004       7.18692005      -0.82186621       0.97054319       5.78593093
O        2.29214001      10.00300001       9.34672002      -3.72432057       1.62260463       2.91373732
O        7.65959997       8.46177001       2.28015998      -2.26027164       0.99934376      -1.08220547
O        6.46982996       6.24422005       8.69010003      -0.73916969      -0.05442303       0.28495307
O        9.67731004       8.14085000       0.54569202      -2.25247457      -2.42419118       0.05420737
O        1.70823002       3.93419003       7.76570996       0.86671682       0.25835347       0.22032177
O        2.88277005       4.36391998       3.82223003      -3.62991976       0.32687009       0.47807414
O        4.86820999       4.37055998       8.81427003       1.60296013      -2.59958693      -0.43691803
O        2.44150997       2.82522003      10.23380001       1.15264954      -1.24035598      -1.94881559
O        0.81055666       2.22379000       1.08209998      -1.63836797      -1.70405505       0.50950786
O        0.34525669       5.02709000       6.09669997       1.86763255       2.03717114      -2.67046731
O        6.35136997       6.31194003       6.36474997      -1.26759997       2.10358696      -1.41657626
O        7.89898002       4.33804004       8.55386997      -1.72780588      -1.17700353      -1.81824711
O        0.60059296       1.89067995       7.70922996       2.27032266       3.33827576      -6.85208467
O        3.27949995       7.90652004      10.01939999       0.66004396      -1.18922170       0.65439963
O        4.49031996       7.85771003       2.06114003       0.18918622      -2.46156509      -0.03297605
O        1.29221003      10.23360003       6.84201000      -0.60615727      -2.01665348      -1.87010649
O        6.31266995       3.00680996       3.17837997       5.98421788       2.21934420       0.06292189
O        4.18112995       9.26434001       6.07086997       2.84964937       1.08904856      -1.10687182
O        2.69754996       9.69032999       1.61197999      -0.47172853       1.51085946       1.62687864
O        1.15044999       6.50153995       1.75074001       3.13373889       1.77355765      -2.05689263
O        0.39595669       2.59982996       5.24200001       0.47670678       2.37962493       0.48242619
O        7.86116999       0.50155404       2.60522003      -0.39325188       2.17716221      -1.50654542
O        7.76072998       8.25664997       8.98432001       3.23012942      -1.39186907      -4.90022187
O        7.51045998       9.11958005       6.27953001       0.47688505       3.05773757       0.25343882
O        5.59154002       2.71611002       6.30729001       5.48226707       0.88532470       1.21641261
O        1.05546996       7.75184997       8.19156003       1.34837457       2.42107686       1.06219259
O        3.20819004       4.55952004       1.28220995      -0.03745352      -0.25705181       0.44535461
O        7.20408004       2.77296000       0.33259300       0.11895824       2.40832008       5.27355819
O        6.51079998       0.85407504       4.92113005      -0.29532446       0.03699329       0.82184002
O        0.14945665       6.16908000       3.86901996      -0.69394079       3.06963474       0.54127850
O        9.55297997       3.04186999       9.21275995       1.89428120      -1.38396886       2.68048057
O        4.27688995       1.04567999       0.35942997       0.28633666       2.67473479      -0.42525216
O        9.95806999       8.52896005       5.94919001      -0.34309169      -1.02832428       0.16277900
O        0.22965661       5.77053000       9.33060998      -0.75614064      -1.82884269      -0.44631903
O        8.83770998       2.31684002       6.92540004      -5.88726046      -4.41135024      -2.07441962
O        4.85217999       8.93951004       8.58433003       3.48492581       1.25768291      -3.82662919
O        6.06036002       1.24843005       8.42660999      -0.27325324      -0.30842101      -2.85204253
O        5.03587996       5.59499998       3.86196996      -0.11305361       0.42672147      -1.39389223
O        8.18159997       7.71669998       4.42107996      -0.05272056       0.04559179      -1.98569826
O        3.08807001       7.59037000       4.04835002       0.80457114       1.43342698      -3.06770738
O        0.32625666       4.31957004       2.08246001      -0.98509854       0.66231464      -1.08533953
O        3.78566001       7.19165000       7.32491003      -1.24147891      -0.78249494       0.38199869
O        5.63561997       5.51313999       1.15184003       2.02911380      -1.61052268       5.41231665
O        8.24578999       6.15302001       1.13960005      -0.34553941      -2.36218300      -1.68363569
O       10.05529996       0.08725661       0.62890695      -0.87228281       0.93445194       0.42279750
O        0.24445664       9.15865997       3.04519005      -1.22670336      -1.87548470       0.99829383
O        7.92749000       4.42004003       5.55736998       1.07439101      -2.18106745       1.07133581
O        2.03026998       6.71988003       5.65692000      -0.71161931      -0.77535290       1.83219944
O        3.53052004       0.97729395       7.74761997       0.07264637       4.38162717      -1.14448984
96
Lattice="10.22551315 0.0 0.0 0.0 10.22551315 0.0 0.0 0.0 10.22551315" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.21676739 stress="-0.03298607455875317 -0.012427089399206392 -0.0128093094441439 -0.012427089399206392 -0.07397663129101129 0.012990946690763247 -0.0128093094441439 0.012990946690763247 -0.04567724049266068" free_energy=-2713.21676739 pbc="T T T" config_type=wetmd 
Hf       9.39119001       9.79770999       6.96191997       1.59061427       2.34018748      -1.13308959
Hf       9.99842005       3.59822003       7.54619004      -0.80301338      -0.71782049      -4.38371119
Hf       6.52855004       7.88120996       7.62847004      -1.08331560       1.87483514       0.74170426
Hf       9.62423999       6.94608995       2.28783003      -1.85173824       0.89344771       0.64862750
Hf       9.85037997       0.66931996       2.76417002      -0.06149929       0.35588834      -0.07272542
Hf       5.95952999       1.44645998       2.01880997       3.36273831      10.71389095      -1.10845998
Hf       4.79775995       3.64614998       4.23294003      -1.12209789      -0.69814722       0.50473673
Hf       8.51349996       6.25268001       5.45224995       2.74991158      -0.10894743      -0.63408374
Hf       4.19926997       9.62685997       3.77289000       0.25513210       0.94905926      -1.54319969
Hf       0.83526900       4.20320004       4.03805995      -3.13663634      -0.03255543       3.31254407
Hf       6.37792997       4.55175997       6.91789995       0.64488133      -0.85717557       2.72014292
Hf       6.25745001       6.72198996       2.64567002      -0.18782154       3.12965360      -0.58702368
Hf       1.79215002       8.44217998       0.23008683      -4.94160142       1.94936026       1.60586064
Hf       8.34712003       9.41934995       0.31938685      -0.03929524       0.26066456       0.49584568
Hf       7.36317002       9.56906997       4.43491999       2.88614530      -1.55908411      -2.34045265
Hf       3.31536997       6.08322005       2.53161005      -0.64428728      -2.69258623       1.15676451
Hf       0.81554500       4.26079003       0.05928681       4.31746851       1.99728837       1.06711316
Hf       4.30087997       6.26579996      10.13030002       2.67388063      -1.27709781      -0.62174947
Hf       1.22410998       8.26256996       4.52442002      -0.85431029      -2.04334741       1.94221799
Hf       8.18520005       2.57265004       4.90319000       1.44354392      -3.69657926       1.38055582
Hf       3.62918002       3.41541997       8.47718999      -3.90920944      -1.09125360      -0.26655403
Hf       0.48140305       1.41295998       9.49452997       4.47171672      -4.05408370       2.48116810
Hf       5.10376999       1.19483996       6.33584002       0.18432742      -1.79372222       1.12390675
Hf       1.79683995       1.29564000       5.27463003       0.06650370       0.10549926       2.70065213
Hf       2.75570002       2.03843999       1.90779996      -1.56138022      -1.04264974      -2.31951424
Hf       4.37934995       6.76574002       5.40477003      -2.40218406       0.22618603       0.30739400
Hf       8.26528003       4.16313996       2.27837000      -2.72321478      -6.02138694      -5.07478089
Hf       5.02945995       9.71039996       0.04098682      -0.36199884       0.57139931       1.05743172
Hf       3.02723996       8.96896999       7.83752002      -1.65212505       3.13565661      -1.86468515
Hf       7.62940997       2.10328999       9.31665001      -0.45646304       1.02993721      -2.09360429
Hf       1.90793003       6.02747004       7.45675995      -4.77596935      -1.48767171       1.95713092
Hf       8.40915995       6.50740000       9.27469003       2.20406328      -0.49150315       2.37804342
O        5.79024999      10.02240000       2.24232998      -2.70560765     -10.00256735      -1.14823324
O        9.05069996       0.64508682       9.01262996      -3.79766752      -2.17691899       0.69021035
O        4.34132004       2.82246005       2.51354003       1.50232338       0.58143969       0.04182383
O        6.71194002       0.53672604       0.23378683       3.35288538       2.04807338      -1.71855382
O        1.64993001       2.31245000       3.65504004      -0.20277624       1.66354461      -2.01059199
O        6.48357997       8.42439004       9.88249003       0.55334323       0.89451343      -0.79653595
O        2.64744998       5.58920004       9.15853996       4.28806880      -1.78079553       1.81929241
O        3.76381997       1.61981004       4.53617997       0.22011568       0.38975383       1.26393118
O        9.44033996       2.96530995       3.33751004       0.09419240       1.31331522      -0.14491484
O        1.37399995      10.20830003       3.80699004      -0.82631548      -0.68963600       2.59142051
O        9.30905000       0.45324004       4.98193003      -1.95920805       0.14885121      -0.45601709
O        5.63384995       8.33859001       4.00908003      -0.26443088      -1.73723137       0.63092919
O        4.10099001       4.81352002       5.95195002       2.62909041      -0.32377049       1.37017120
O        8.73030999       5.37645998       3.45995995       0.12884312       3.93767255       4.11603107
O        8.07156995       6.58137995       7.34649998      -0.77004052       0.96394427      -0.94211734
O        1.66922003      10.08430004       9.28627001       2.39109653       0.38489340       0.09602399
O        8.48651003       9.33829998       2.50213000      -0.16528255      -1.94752481       0.08383121
O        6.14685996       6.43015995       8.86242996       0.57898563      -1.19465784      -0.22806648
O        9.50245996       7.88104001       0.47498685       2.74701147      -3.23140503      -2.10385545
O        1.89643001       4.05628999       7.27842997      -0.47134106      -0.73087913       1.64143011
O        2.61105002       4.66213999       3.84088005       2.74272841       0.21822449      -0.28119113
O        5.20237001       4.31936003       8.94644001      -0.20235089       0.31344125      -0.72628834
O        2.04396003       2.78031999       9.67915999       1.43458313      -1.34186061      -1.89048915
O        0.58887595       2.44018997       1.39209001       1.77963533      -1.55823402      -0.15875702
O       10.03739919       4.98510004       6.17003997       0.51784747       2.01984403      -0.79085994
O        6.27371001       6.32839002       5.58319000       0.10733191      -0.50852286       5.88670211
O        8.09590995       4.31299997       8.21913996      -1.57885295      -0.00804721       0.17746679
O        0.61789299       1.01990996       7.22929004       1.02543341       0.49328579       1.47173518
O        3.68005001       8.39809002       9.76823004      -1.12606974      -2.43758272      -0.48297114
O        4.70881997       7.58130998       1.56216003       0.27458117      -0.06062494       1.07035220
O        1.45572000       8.86914996       6.66634998      -2.16464813       3.95267947      -2.06619629
O        6.60820996       3.56503998       3.44332999       2.21937110       0.96726570      -3.21504241
O        3.78431998       9.67350999       5.65382999      -0.33324598       0.28536561       3.05623469
O        3.13002998      10.17680003       2.25661001      -0.51347278       1.57873417      -2.73301631
O        2.29751001       6.83874998       1.18460995      -0.37993103       0.55855392      -2.00778061
O        0.29808680       2.76933002       5.63341997       0.73542451       0.93203491      -1.69325069
O        7.88859002       1.20812996       2.97858001      -0.27098663       0.64072979       2.56914783
O        8.53528000       8.49226996       8.68668999      -0.18258536      -0.99950235      -2.78816079
O        7.11090999       9.64938995       6.68905000       0.31384127      -0.85819885      -1.85424688
O        6.25026996       2.53802001       5.35451000      -3.36432223       1.50040727       2.72669229
O        1.51767005       7.74643003       8.66111997       0.61416532      -1.02675586       0.87724902
O        2.70233000       4.45140996       1.11020002      -0.28096780      -0.54570517       1.63511323
O        7.70696998       2.58915995       1.04087002      -1.62748342       1.50719086      -0.96108161
O        5.92852000       0.57918687       4.24905002      -1.52511148       0.19436763       2.95772919
O        0.57099204       6.34067004       3.89604005       0.60787085      -1.46330813       0.35181554
O        9.52033998       3.01900995       9.75101999       0.55810496       1.35142236      -3.20985922
O        4.46099004       1.32899000       0.43538681      -1.27437827       2.24182380       1.16168938
O        9.54823999       8.23179996       5.33738001       0.43240980       0.42234040       2.24332970
O        0.17528687       5.63422001       8.78770998      -2.16023337      -1.61840845       0.42737634
O        8.56666997       1.83382001       6.97899003       0.56385066       2.08603038      -0.64985321
O        4.58957995       0.05218683       8.29084995       0.35435654      -0.85201570      -0.90207134
O        6.41029004       2.13668999       7.75219998      -3.25744764       0.95221522       0.84351338
O        4.95191999       5.70625998       3.73943999      -0.37589520      -1.31103315       0.53338775
O        7.63338003       7.44574002       4.35857999       0.12864541       2.21646898      -5.22892353
O        3.15571003       7.58294002       4.00610001       0.49136130       1.43148812      -2.77519825
O        9.99616000       5.22983001       1.28483000      -2.00717549      -0.04141645       1.60754254
O        4.19706003       7.49654998       7.29520001       2.61276549      -0.97321787       0.58050722
O        5.37381004       5.35130000       1.48119002      -1.05512403      -0.26266095      -2.07155070
O        7.75243997       6.82358002       1.34413000      -1.41298353      -2.68938120      -0.07880891
O        0.04458682      10.05619818       0.97928001       0.07772960       2.92905352      -1.13332567
O        0.68698689       8.22371997       2.53731998       2.60767247       2.75726857      -0.03533343
O        7.65725997       4.40932001       5.43976000       0.81082663      -0.14390830       1.91112368
O        2.14903004       6.90309995       5.91345996       1.72239632      -0.19257566      -3.28811739
O        3.55958999       2.30885001       6.85281998       0.75428100      -1.03523284       0.59925073
96
Lattice="10.21660182 0.0 0.0 0.0 10.21660182 0.0 0.0 0.0 10.21660182" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.40493704 stress="-0.04098133959613949 -0.01793369308163606 -0.01842751718300445 -0.01793369308163606 -0.04952589228919049 0.028509718427417965 -0.01842751718300445 0.028509718427417965 -0.07734585288613394" free_energy=-2712.40493704 pbc="T T T" config_type=wetmd 
Hf       9.55931000       9.94635002       7.02383999      -3.94304342      -0.06755484       2.54447974
Hf       9.71713995       3.50771995       7.05013997       2.21366875      -0.74180699       4.55702749
Hf       6.32927003       8.41479998       7.85328002       1.65923272      -3.67865828       1.91714028
Hf       9.57135997       6.74925001       2.14444000      -2.04437688       2.02924108       1.34882496
Hf      10.15500000       0.77814503       3.05805001      -1.37063394       2.39131190      -1.30634268
Hf       6.23052995       2.01513000       2.14076999      -0.36062098      -2.10653180      -0.93291593
Hf       4.74352000       3.88188000       4.42544000       0.46613481       1.26574425      -1.21798092
Hf       8.03875997       6.50940997       5.36600999       0.06467895      -5.30346613      -1.13943085
Hf       3.75976004       9.71814996       3.64735004       1.47180040      -2.92770654      -0.66236153
Hf       0.98748504       4.22682998       4.18156001      -4.07924676      -0.95195298       2.61204154
Hf       6.45326995       4.41929001       7.35713997      -1.38202120       1.68012500      -0.80914981
Hf       6.00054995       7.06846999       2.54557995      -1.51430485      -4.03476739       0.80529635
Hf       1.79599002       8.51753997       0.98694601       4.40980452       0.88227465      -5.44038125
Hf       8.74951997       9.34353997       0.05879818      -2.74152101      -0.59465155      -6.23689891
Hf       7.48492003       9.36642996       3.97437999       1.78812709       2.04105009       1.24275422
Hf       2.87706996       5.83759004       2.46543000       2.40782774       5.47617921       0.42907055
Hf       1.03710002       4.25162005       0.17709815      -0.40262006      -1.24598049      -5.75074273
Hf       4.35603004       6.32583000       9.74019003      -2.70989388       2.72509344      -0.82200117
Hf       1.22213004       7.68529998       4.64905005      -1.42462628       0.81041407       2.43830831
Hf       7.93882996       2.40051003       5.00782002      -0.24320195      -2.60511475      -0.21248655
Hf       3.49059999       3.12615000       7.93893999       0.79839325       3.58554927      -0.09171559
Hf       1.00933998       1.13209000       9.59029000      -3.06764166      -3.27768131      -4.77076551
Hf       4.96081997       1.02996996       6.31600000       4.73186445      -0.38158486      -0.89394677
Hf       1.90433003       1.30070000       5.61052995      -4.15412126       0.20689189       2.24096475
Hf       2.86980003       2.44080002       1.44039997       3.94174551      -4.09663857       1.75329948
Hf       4.14006998       6.68149004       5.71504998       2.98366984      -0.79178711      -0.09217132
Hf       8.13266004       4.08535997       2.05637003       0.26426792      -1.33313550       3.03515073
Hf       5.17820004       0.03659822       0.20639814      -1.17470542      -5.56770988      -0.98652294
Hf       3.12835004       9.02925002       7.52368999      -3.53137698       0.36518041       4.56467063
Hf       7.59359995       2.39486004       9.12530998       0.72564644      -2.89401931      -1.44140631
Hf       1.51424996       5.70906999       7.47708001       4.99315534      -0.27919008       3.18873676
Hf       8.70479996       6.03782001       9.26550004      -1.63728092       5.97479705      -2.65104310
O        5.37021004       0.21139814       2.41804999       0.38272246      -1.10541852      -1.42088011
O        9.25907002       0.62572896       9.05531001      -0.12187985      -0.11943183      -2.05408121
O        4.46138997       2.80545996       2.84563000      -1.82876896      -0.14857964      -1.01742441
O        7.59242003       1.27074001       0.34392698      -1.90485272      -2.29224936       4.97904602
O        1.67014999       2.06030996       3.64434003      -1.61807911       0.07908483       0.24866116
O        6.74754997       9.44041000       9.53120004       0.91518297       0.42427221       0.15373262
O        2.52881001       4.63363003       8.94476996      -0.33388837       2.21204538      -0.25732764
O        3.73853996       1.40165003       4.78102004       0.30940105      -0.62846286      -0.20384102
O        9.42012995       2.76798996       2.75566996       1.79031814      -3.35794604       0.98891376
O        1.61553000       9.60567999       4.57351003       0.10618797       3.80452134      -1.03993976
O        9.06224004       0.62509900       5.10184003       3.27145502      -1.94072723      -1.51026199
O        5.68199998       8.56403000       3.80040005       0.74764756      -1.68870806      -0.04223476
O        3.90866998       4.66342001       6.61488995       1.76779637       0.72790836      -1.52370621
O        9.29945002       4.98313998       4.01546003      -1.79494784       0.56355943      -2.31894705
O        8.31374001       6.47650996       7.12305995       2.10593653      -1.93469976       6.14095470
O        2.63950005      10.11780003       9.42940999      -0.31114299      -0.39458800       0.68406985
O        8.59237004       9.07371001       1.88959003      -2.93278278      -0.77960610       6.53133808
O        6.77343997       6.68129000       9.21934001      -0.40651701       0.41592281       0.57047605
O        9.76885996       7.49010996       0.26959814       0.53689038      -4.08180510       3.40295288
O        1.76131998       3.52484001       6.55782001       1.39934969      -1.42045756       0.54392614
O        3.15590003       5.12073002       4.31630003      -2.75303647      -2.33875107       0.64187514
O        5.01360997       4.79202996       8.80935002       0.76309217      -0.66277687       0.02423039
O        2.48118001       2.53008995       9.47942997       0.73154887      -0.60656662       3.62561922
O        1.03880997       2.01989002       1.00816998      -1.01263412       1.06846522       3.87175302
O        0.43839816       5.41260005       6.01352003      -1.31823760      -0.38482553      -3.61712464
O        6.16782995       6.26633996       6.43695996      -1.54927979       0.56344470       0.37247665
O        8.00684995       4.22148996       8.91719004      -1.65200688       1.80693626      -1.17574421
O        0.28584499       1.44585002       7.15080997       1.91689184       3.20114241      -0.32664259
O        4.56428995       8.40181999       9.77512999       1.29570239      -0.36195160       2.29331987
O        3.71952001       7.82456003       2.06990999       0.95351932       0.37343814      -2.36609637
O        1.10987002       9.61073996       7.03144002       6.66622349      -3.27880337      -1.01030895
O        6.77824003       3.26173002       3.54843995       0.74104924       1.91540509       0.32208362
O        4.09733996       9.18082996       5.66442998      -0.85280634       0.72260627      -0.37442300
O        2.85722002       0.06999813       2.01507003      -1.81448840       1.24349717      -1.40022432
O        2.26739997       6.16447001       0.67083004      -2.07972516       0.89843560      -0.73562455
O       10.03910001       2.95931003       5.32928999       0.88285970      -1.97703483      -5.28047218
O        7.82005001       0.95125196       3.28552000       0.47873268       0.73836469      -3.11687024
O        9.36193996       8.32215001       8.59087004      -0.56134322       0.64938861      -1.33107060
O        7.82804000       9.04750003       6.81423996      -3.91412384      -0.70395773      -1.72867849
O        5.75394999       2.98496003       5.74460998       1.10547613      -0.46101034       1.24995494
O        2.48789998       7.49527997       8.95424003      -2.14367293      -0.50111205      -0.39231638
O        1.91825996       4.16069004       1.89587999       1.21573132      -1.87300133       2.95068031
O        6.70944000       3.52368002       0.92266203       0.58772907      -0.70282134      -1.01930822
O        6.61657998       0.48629819       5.27288005      -1.92936528       0.80555691       0.22608970
O        0.90021104       6.21418001       3.37835999       1.56907474      -1.11621545      -1.19590767
O       10.09540002       2.86057005       9.17306003       0.24473212       1.11971750       1.34795795
O        4.80919998       1.80683004       0.62929813      -2.60357412       2.83763153      -1.09789542
O        9.38068998       7.81766995       5.22505000       3.70328348       3.16102076      -0.76951370
O        0.03859822       5.03657005       8.44074004      -1.38459103       1.69293285       2.89755332
O        8.03987000       2.30625003       7.12845002      -0.66306921      -2.86295426       1.46406589
O        5.04767999       9.82755996       7.65514997       0.35773253       2.22493320       1.98892988
O        5.60642002       2.50016001       8.00202996      -0.50294091      -0.95291835       1.26815323
O        5.55939003       5.72908003       4.29326997       0.86048410       1.42017504      -2.59879485
O        8.03102999       7.24370003       3.41714998      -3.54178352       2.43422970       0.16796024
O        3.10192000       7.58518004       4.07615001       0.19955688      -0.64518665       1.49141761
O        9.72954004       4.85893001       1.23615998       1.14172458       2.08692064      -2.37170101
O        4.27934995       7.52047002       7.62323003       4.68609997      -3.48238393      -1.72847188
O        4.59151004       5.35597003       1.85848998       2.75106614       1.19121410      -1.87388518
O        7.60000004       5.83874002       1.77210003      -1.59968800       3.93677340      -1.69286603
O        0.17219817       9.86983002       0.80202603       5.95236707       3.90853000       0.24279151
O        0.74573204       8.46489004       2.45928001      -1.28951741      -2.31282110       4.99087747
O        8.10099001       4.09121000       6.02061004      -2.31643213       5.29609612      -0.64073461
O        2.36679003       6.98742996       6.38698995      -1.89643659       3.95802420      -2.56719669
O        3.16019999       1.17443996       7.27111996      -0.64473372       1.08166404      -1.10084721
96
Lattice="10.21560376 0.0 0.0 0.0 10.21560376 0.0 0.0 0.0 10.21560376" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.99525381 stress="-0.06425062396591426 -0.0029641732430402473 -0.015291512385049529 -0.0029641732430402473 -0.054603220390469456 0.026328235571766993 -0.015291512385049529 0.026328235571766993 -0.04618978487093899" free_energy=-2714.99525381 pbc="T T T" config_type=wetmd 
Hf       9.52585999       9.95789002       7.06764002      -1.73482700       0.72466151       1.05947763
Hf       9.69759001       3.49871996       7.09527997       2.74131786      -0.80024455      -1.22653986
Hf       6.31692003       8.44917999       7.90641996      -0.23528601      -4.48586958       1.82491638
Hf       9.50233999       6.77565999       2.16167998      -0.19846759       2.01525421       2.29683193
Hf      10.20730001       0.83469696       3.02617004       0.68604348       3.14956015      -1.42231420
Hf       6.23171004       2.02184001       2.13037999      -0.01229910      -1.53102166      -2.66018833
Hf       4.73426996       3.88977001       4.45885003       1.71049185      -0.76076290      -1.12756523
Hf       8.04371001       6.47741002       5.35580997       1.26726973      -5.14560390       1.83200793
Hf       3.71208000       9.70351996       3.63073999       1.74010695      -3.17178537       1.92895692
Hf       0.98407698       4.23819003       4.17712003      -5.74169701      -2.53502201       0.93148141
Hf       6.46398999       4.39130998       7.33663005      -2.79690475       2.85910588       0.89549552
Hf       5.94863004       7.06250004       2.54735999       1.17498601      -2.00136799      -0.76252638
Hf       1.85366002       8.52893004       1.02225003       1.26233109       0.62797351      -1.47376950
Hf       8.75468998       9.33418001       0.01209619       0.26378727       0.57516276      -1.37821948
Hf       7.49793995       9.36137998       3.93983995       1.35683218       2.37319242       0.56317018
Hf       2.84197004       5.83952004       2.44670003       3.47933550       4.19349878       0.37931198
Hf       1.08948004       4.22710998       0.17589625      -0.89527781      -1.31049828      -3.91194594
Hf       4.30050000       6.38955001       9.71269000      -0.81467900       1.41008758      -1.02997469
Hf       1.25141003       7.67885002       4.71585000      -5.39384522       2.03072316       0.33778403
Hf       7.84582999       2.37546999       4.99888996       0.94090803      -1.12600577      -1.22990617
Hf       3.46193000       3.11800995       7.87109001       0.39883299       3.10832471       3.65072259
Hf       1.03575996       1.12621995       9.48893998       1.19425622      -3.32173458       1.86848172
Hf       4.94895997       1.00407004       6.30806003       5.29263146      -2.28105096       1.24038246
Hf       1.93821999       1.28401997       5.72427996      -4.71213661      -0.91221550      -3.84894531
Hf       2.88120000       2.42074003       1.47216003       3.73106824      -7.46935221       1.15237722
Hf       4.13368001       6.67630997       5.75716000       4.23552901       1.27369697      -0.67234289
Hf       8.17401004       4.10510002       2.02908002       3.39042243      -3.39224548       5.27835095
Hf       5.20150001       0.07669620       0.25589628      -1.02796071      -4.74146713      -2.83125601
Hf       3.08717997       9.01388999       7.52224001      -0.94061233      -0.28615464       4.13007010
Hf       7.63653995       2.40962995       9.12735000      -1.65161152      -7.95808564       1.45690972
Hf       1.53864002       5.72719999       7.45397996       1.24664478       0.28347969       1.06210929
Hf       8.74921003       6.02994002       9.28710999      -4.10747678       3.90323115      -2.87043673
O        5.32431997       0.24759620       2.26662999       0.56916996      -1.48727176      -0.59708855
O        9.45064995       0.65103900       9.11890997      -4.36622928      -1.38596204      -3.10479525
O        4.45930003       2.74119004       2.82145996      -1.73664738       1.69357948       0.54935430
O        7.57782005       1.41159999       0.58465004      -0.49604818      -2.04959955       0.07890909
O        1.77569004       2.00263999       3.56330005      -1.55214297       0.76378473       1.62596715
O        6.84879002       9.47857001       9.46897000       0.68596477       1.96285957       2.10449041
O        2.42754005       4.74269998       8.92425000       0.65215870       1.13330255      -0.93120556
O        3.76234996       1.36918001       4.76637996       1.54178139      -0.31727235       0.10754345
O        9.68222002       2.69714996       2.69447000      -1.65137766      -0.37782330       0.34315576
O        1.75477001       9.59199999       4.58955000       0.28571272       3.40369925       0.10994541
O        9.21994004       0.82043496       4.88009995       2.38709104      -4.29593302       0.24692150
O        5.68476999       8.60990004       3.74568004       0.59608433       0.00995488       0.01160029
O        4.04832997       4.60430000       6.45729999       0.78009115       0.74205225      -0.26276867
O        9.14645001       4.87314997       4.00559003      -1.14807443       2.72011423      -2.88378037
O        8.32682995       6.22623999       7.25164001       1.35972566       0.13308401       3.57314622
O        2.70870003      10.14940001       9.35341998      -0.21474567      -1.05821456       1.35876663
O        8.45680001       8.92208001       1.87963003      -1.84020341      -0.60856335       3.56373431
O        6.71256995       6.73762004       9.25042003       0.46792886      -0.93146374       0.58202562
O        9.70710002       7.38152998       0.26389622       0.01692693      -1.09405837       1.03635937
O        1.80534001       3.42442004       6.65103003       1.41171807       1.04591053      -0.01108499
O        2.92177004       4.88950996       4.35042999       0.81976497      -0.50030832      -0.62415761
O        4.80117001       4.61980004       8.92745004       1.14052043      -0.24164593      -1.09232601
O        2.32343998       2.61284998       9.52464004       3.63746451       0.72299846       0.78993963
O        1.02370003       2.02701003       1.16047001      -0.14928868      -0.85867088      -1.53562124
O        0.20039623       5.42062001       5.99043995       2.60060714      -0.64955241      -0.44856000
O        6.17480004       6.23929002       6.50299000      -1.79659610       0.22764603      -1.22488081
O        8.18140000       4.08023003       8.93972000      -1.31597026       4.89891895      -1.50259780
O        0.54569395       1.54971996       6.99409003      -2.90953520      -0.13732755       2.27704299
O        4.66082999       8.31593001       9.67390002       0.98922222       0.47910372       3.59225543
O        3.56438004       7.94811995       1.95004996       0.43561146      -0.09566304      -0.90031794
O        1.14237000       9.52087998       6.96949004       1.34882264      -1.73203803      -0.49088562
O        6.68153995       3.24109000       3.53074997       1.11646147       2.75186450       1.72657244
O        4.26666000       9.02042000       5.70889996      -0.98325504       1.03010083      -0.76355931
O        2.85674997       0.08769626       2.15704997      -2.95246042       2.02870716      -4.40081845
O        1.95202004       6.20596999       0.80042402      -0.39643954       0.63478941      -1.50465887
O        9.92697996       2.99683001       5.09098005       0.96133728       0.31104042       2.23795946
O        7.80507003       0.97042801       3.15086997      -1.15572926      -0.42619029      -0.98986193
O        9.24386999       8.53888995       8.48496995       0.57816245      -0.98391951      -0.35042495
O        7.69065997       8.99986999       6.75001004       0.77786350       0.23994654      -3.92501616
O        5.78904004       2.89107001       5.93123001      -1.62187465       1.98849697      -2.11556124
O        2.44889005       7.44665997       8.89493000      -1.25869316      -0.83624749      -0.30922378
O        2.15031002       4.05518995       1.83749005      -0.00704906       2.76258299       1.92092230
O        6.82508001       3.61631995       0.91073599      -2.08966900      -1.48787411      -2.13615964
O        6.72317998       0.70551503       5.47189999      -0.71662963      -1.58713423      -1.98335115
O        1.05807002       6.17347998       3.13380001      -2.97272047      -1.82581100       2.42928439
O       10.20119996       2.68483995       9.11763996      -1.95009815       5.68294510      -0.32760902
O        4.80020004       1.87273000       0.43019624      -1.72064159       1.87209766       0.25409572
O        9.53318999       7.66983996       5.06402996      -0.35576736       2.43685220       0.90294318
O       10.20989998       5.04733000       8.43414998       1.59812090       1.17854455       2.00659076
O        8.17292003       2.25726003       6.96796004      -0.09645061      -2.56305698       3.93246904
O        4.99371003       9.82515000       7.84995995      -0.05640886       3.68657717      -0.11840461
O        5.64758999       2.22389996       8.09855003       0.17761628       0.75555979       0.80487191
O        5.58703996       5.88888000       4.06559996      -1.23595733      -1.18669699       1.69864001
O        7.91949001       7.22396001       3.49906995      -2.91616448       2.51632165       0.02485541
O        2.90298998       7.55363001       4.06693003       8.15050076      -2.47944555      -1.57611226
O        9.77871998       4.86209005       1.21560005       0.66990857       1.56805394      -2.12449469
O        4.45080003       7.59347995       7.57375005       0.66385743      -4.97207801      -1.68961232
O        4.73217004       5.71269996       1.81198996      -0.12481571      -0.55558399      -3.03551941
O        7.66050003       5.82593002       1.79198995      -1.99189324       5.01000521      -1.80276386
O        0.34449621       9.91803998       0.85221304       1.05339514       1.11948714      -0.61514181
O        0.75115702       8.39885997       2.64707000      -0.69739370      -0.66602401       0.14970828
O        7.80604000       4.22339998       6.03617000       1.73898038       1.37342952      -2.02933891
O        2.35650003       7.15000997       6.34152002      -1.56434986       0.12367486       1.00321407
O        3.10530000       0.93258798       7.18737998       0.97903558       3.08587984       0.92151096
96
Lattice="10.1963735 0.0 0.0 0.0 10.1963735 0.0 0.0 0.0 10.1963735" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.58718325 stress="-0.0915245079077364 0.01153743935594944 0.0004596801254235354 0.01153743935594944 -0.08250014366331215 0.014393336515224727 0.0004596801254235354 0.014393336515224727 -0.07534961680424491" free_energy=-2711.58718325 pbc="T T T" config_type=wetmd 
Hf       8.96332004       9.94116000       7.23133997       0.25413416      -3.04715790      -1.90918705
Hf       9.69710002       3.62988001       7.21526998      -0.42531059       0.43267668      -0.66497866
Hf       6.60394997       7.76961999       7.86994996       3.61894001       2.08285178       2.55626661
Hf       9.51764996       6.98599004       2.43871998       0.64309868       0.34836092       3.16327884
Hf       0.29502646       0.92471197       2.52281997       1.04877407       0.95803874       3.61263494
Hf       6.45778995       1.60019999       2.26157002      -2.27177422       1.24903443      -0.08206527
Hf       4.19352004       3.82372999       4.69041002       2.36274534      -3.07944146      -0.55957693
Hf       8.31974003       6.27097995       5.43026999       3.33088854      -4.81589434       3.74344020
Hf       3.94363996       9.78891999       3.43380997      -2.07625900      -1.68264714       3.73429225
Hf       0.60656401       4.24822001       4.11150999       1.80430504      -0.22153643      -1.93814978
Hf       6.79681998       4.41904995       7.47027995      -6.86541255       1.82994971      -1.99104542
Hf       5.85823004       7.33832002       1.97644995       0.35736402      -2.52261481       0.20885379
Hf       1.71964001       8.55690003       1.08492004      -1.37345335       1.80368237      -3.06806278
Hf       8.51820000       9.34551998       0.69192652      -4.45318785      -4.33921092      -1.96832810
Hf       7.23507001       9.32540998       4.40144000       2.94043157      -3.01760834      -2.56388506
Hf       2.82661001       5.99275997       2.67853001       0.31857200       3.72971293       0.30027990
Hf       0.99455896       4.17955998       0.43502654      -0.44211012      -0.99027429      -1.13986517
Hf       4.29781996       6.28247004       9.67890000      -1.51960379      -1.18269903      -1.64072845
Hf       0.92392603       8.46661002       4.89195001       2.38831411      -3.63136031       0.23789031
Hf       8.19460004       2.34956003       4.78331998      -1.93051669       0.71635413      -1.54408276
Hf       3.61298003       3.19755000       7.90500998       2.23690591      -1.30944655      -2.52424735
Hf       0.90511097       1.26383999       9.16651000       1.89966229      -2.34802252      -1.60701599
Hf       5.57217996       0.69708303       6.57607003      -2.23274520      -1.40702571      -1.16678839
Hf       1.50719999       1.55929000       5.81019003       0.30012645      -0.10141047      -0.45801793
Hf       3.22030005       2.15942000       0.99565497       1.15181640       0.14834041       4.75666869
Hf       4.72109998       7.06401004       5.55568997      -0.97028711       1.45426238      -3.23332250
Hf       8.10760999       4.39936004       2.01317005      -5.91096608      -4.84341856       4.26619845
Hf       5.07881996      10.10709997       9.91621998       0.88037129      -0.37616069      -1.12713061
Hf       2.66854002       8.95489997       7.56622997       0.26224358       3.55629472       2.38882322
Hf       7.66243999       1.72750998       9.01021999      -5.25500865      -0.09261445       1.27261048
Hf       2.09990998       5.83703004       6.98198001      -6.35421822       1.27115622      -2.63106706
Hf       8.95883995       6.10375005       9.49600999      -1.76200152       3.06386402      -2.57159833
O        5.16432002      10.15299996       1.98867000      -0.04172163      -0.36594526      -0.69640953
O        8.90136004       0.20700198       9.22177996       3.48934988       2.23070805      -2.60367405
O        4.34923997       2.75897002       2.59551002       0.20999286      -1.23916073       0.90118066
O        7.02181000       0.26142502       0.38118602      -2.67590605       2.97449130       0.53782708
O        1.28255002       2.02016996       3.72181999       1.02105703       3.24903649      -0.06635410
O        6.52076000       9.85100999       8.29004004       0.66455679      -0.95762101       1.14632721
O        2.79700005       4.96293002       8.36511002      -3.06260333       0.65424422       3.00143538
O        3.95009997       1.65974998       5.43783998       1.00022861       0.38939750      -0.32670276
O        9.16030000       3.04932002       2.91553003       3.79415362       4.12116123      -0.86959017
O        1.73401995       0.01792645       4.72810999       0.85861109      -2.42259264      -0.55619563
O        8.74555996       0.41478297       5.32310998       0.85175396      -1.81832997      -2.69571523
O        5.66580999       8.23048995       3.60243005      -2.67088887       3.18211692       2.00178437
O        3.77487998       5.59820997       6.37344005       2.13853286      -0.59018850      -4.33991041
O        9.08890000       5.16510004       3.92008001      -0.69657017       2.15396961      -3.82104110
O        8.57052004       5.26557001       7.33810997       3.53023119       3.35138694       4.13633948
O        2.31399998      10.10740005       9.67128005      -0.31164599      -0.54423615       2.23278972
O        8.05560002       8.84626995       2.47827997      -0.26936110      -1.43170003       1.47540760
O        6.83592002       6.00537003       9.20624996       1.55312962       0.70368271      -0.76752322
O        9.69710002       7.67118002       0.61722646      -1.29485506      -0.79010063      -3.36681222
O        2.33382998       3.27808004       6.14536002       1.04368411       2.79219985       1.71790746
O        2.58137000       4.48939004       3.85865002       1.14095212      -0.62582196       1.70830159
O        4.58140997       4.42482997       9.01138003       5.93353831      -0.58170989       2.06492262
O        2.42919004       2.81588995       9.39313001      -0.54641854      -1.22803403       2.88303595
O        0.94976099       1.82079996       0.96109701       0.77389107       4.16399906      -1.14186922
O        0.50972650       4.89107995       5.93565997       0.13295806       1.85741487       4.20689593
O        6.55831998       6.34998003       6.42974004      -0.92490281       0.57949488      -0.39643949
O        7.85575997       3.60223998       8.69584999       3.64461819      -1.18874191       3.49682791
O       10.09709212       1.44357003       7.34766000       1.09780578       1.46852520      -0.31708234
O        5.29066002       8.07584002       0.17402650       1.48889563       0.35005202      -0.41660975
O        3.26508996       7.90080000       1.72013004       3.77415979       0.33141189       0.82171897
O        0.72976801       9.23594996       7.01075999      -0.06098729       1.15777235       0.64317575
O        6.71248996       3.30557996       3.67892997       0.26633115      -2.02133110      -1.05837093
O        4.48146002       9.34414001       5.65622999      -0.53101098      -2.23289414       0.94697959
O        2.44827999       0.32162645       2.19523996       1.29667285      -0.92685983      -0.92298420
O        1.24073001       6.59143005       1.61263998       0.89950592      -2.33089468      -0.93968023
O       10.02719996       2.89420004       5.18546995      -1.69922198      -3.01161814       5.08217463
O        8.54131997       1.21182003       2.67023996      -4.40997897      -4.40520308       0.89288504
O        8.67529002       8.07362996       8.06478002      -1.04417733      -2.23164982       3.62775733
O        7.07634000       8.99662996       6.28060003      -0.08249070      -0.27777670      -0.52813329
O        5.08925004       3.78443001       6.47505996       1.29578204      -0.78222326      -0.54064134
O        2.57290996       7.71813003       9.21770997       0.32530066      -1.40638917      -0.88845924
O        2.52751000       4.16805001       1.58610004      -0.48656919      -0.16393062      -1.95630972
O        7.07203999       2.89722999       1.02909999       2.79670181       2.29821957      -1.41938769
O        6.06833998       0.57741003       4.38074004       0.22206752       2.74809856      -0.70335074
O        1.16164000       6.37488997       4.04231995      -2.23972537      -0.54765153      -0.94569395
O        0.11452648       3.07307002       9.14993998      -2.11806460      -0.18542480      -0.47904850
O        5.05436998       1.81400000       0.33342651      -2.43204350      -0.92399302      -0.71929262
O        9.59641001       7.54463996       5.97448001       1.47885487       1.96147026      -2.46621506
O        0.53722653       5.32623996       9.18177000      -0.90435334       2.64521618      -2.36604115
O        7.79251003       1.74165999       6.95416002       0.70695632      -0.35645489      -1.18136718
O        4.24392000      10.18229996       8.10925996       0.40769088      -1.32434104      -0.15443722
O        5.87606003       1.94206003       8.00103005      -2.24160589       2.80647950       2.92821388
O        5.27340001       5.87987001       4.02310998      -3.15047429      -1.47945272       0.69377536
O        7.52948999       7.00151004       4.07818998      -1.34478307       4.77727277      -4.92250954
O        2.92452997       7.87694997       4.08320996       2.92594349       1.15028720      -2.44778458
O        9.48440999       5.24831000       1.06445000       2.71787540      -2.00642157      -1.06310780
O        4.91333996       7.02245003       7.95652002      -3.83684216       1.40936320      -0.89324927
O        4.60634999       5.83102999       1.42310000       0.53387894       0.47434598       0.04105694
O        7.61829999       6.38651995       1.62906001      -1.08102820       0.23852776      -0.32588037
O       10.07089999       9.96181001       1.03996005       6.89529486       1.82699780      -0.98290841
O        0.63437900       8.59825000       2.84128004      -1.88230487       1.07093099       1.52964919
O        7.83654001       4.16342004       5.68618000      -0.31820802      -3.13582656       1.07796263
O        2.42505000       7.62512004       6.08864004       0.00162602       0.03261525       3.99195801
O        2.31707999       1.04548995       7.52538003      -0.50967853       0.74759376       0.64639788
96
Lattice="10.19344607 0.0 0.0 0.0 10.19344607 0.0 0.0 0.0 10.19344607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.48952292 stress="-0.0875605691274858 0.0085216375228236 -0.001970908843010874 0.0085216375228236 -0.04571317638090953 -0.0035055693592604947 -0.001970908843010874 -0.0035055693592604947 -0.052866538801263234" free_energy=-2712.48952292 pbc="T T T" config_type=wetmd 
Hf       9.04366001       9.70993005       7.35311001       0.45515402       0.45649762      -1.42363706
Hf       9.79073003       3.60190004       7.10136002      -1.74627305       3.96252431       8.53072022
Hf       6.68483003       7.81967005       7.90138000      -3.48796101      -1.94256867      -0.43071841
Hf       9.60132000       6.76591002       2.42241996       0.46811619       4.81924904      -2.21679205
Hf       0.29525398       0.93717799       2.61256004       0.91188424       0.65176862      -0.65863559
Hf       6.33469005       1.52772000       2.40700003      -2.67348097      -0.92302593      -6.22660188
Hf       4.29960004       3.76418001       4.88462005      -1.25715718       1.22415633      -2.69797372
Hf       8.36513001       6.24641001       5.40728003       2.19081126       1.56683643       0.84693962
Hf       3.85354004       9.84532001       3.36667995       1.63691933       1.23573225       0.03756242
Hf       0.56467196       4.28436002       4.13911004       2.59807412       2.02775367       0.81496748
Hf       6.72804005       4.51127000       7.49808996      -0.08663192       2.13863613       4.00174186
Hf       5.91846004       7.46551997       1.94914998      -2.09813843      -3.90752011      -1.33934127
Hf       1.66802004       8.53862002       1.04433996       3.67161819      -0.98442065      -2.16480913
Hf       8.48649002       9.20631999       0.73840304      -0.34727290       4.67896778      -2.09443737
Hf       7.21334002       9.21670997       4.23133004       2.70911288       2.34873026      -1.21049833
Hf       2.84352998       6.18058003       2.80499997       0.46723663      -1.53937591      -0.99727322
Hf       0.86714198       4.19234001       0.49812904       1.93671005      -0.05954896      -4.25480275
Hf       4.42042999       6.28566997       9.45325999       0.81141823      -2.51430415       2.17752534
Hf       1.19093996       8.53311005       4.95393997      -2.61806743      -2.91645987      -2.02155064
Hf       8.35840998       2.33307002       4.71272002      -5.33757295      -4.19094475      -0.33317705
Hf       3.55284000       3.03275999       7.81170000       1.32584690      -0.12816032       4.82236025
Hf       0.83552395       1.14895998       9.25231995       2.64468050       0.51552481       0.69969314
Hf       5.54925995       0.66228899       6.50138001       0.67472860      -1.59736064       1.25799267
Hf       1.48125001       1.80215998       5.81673995       3.38478543      -2.89442304       0.64417222
Hf       3.22463000       2.29172999       1.05307003       0.15728369      -1.19449311       2.87464446
Hf       4.59996002       7.10966004       5.48019997      -0.14160559       0.80099264       1.56883035
Hf       7.79264997       4.26734002       2.10248000      -0.13413662       1.64580311      -2.50482647
Hf       5.02576004       9.94496003       9.84648002       0.36355601      -0.34861705      -0.02799322
Hf       2.72087999       9.12191000       7.71297005       2.15048971       0.68553342       4.13616293
Hf       7.38655001       1.93230001       9.02335997       1.21735832      -0.69753387       1.68108233
Hf       2.14435998       5.71592004       6.94353000      -2.42457874       0.65670893       6.23113253
Hf       9.04008996       6.21910004       9.47675996      -2.23327217      -2.14781106      -2.27578538
O        5.31746996       9.99633000       1.95777996      -2.86188351      -1.48917567       1.32774200
O        9.20177004       0.53145396       9.06248996      -5.35986639      -0.86007754       0.80402844
O        4.30509002       2.46307999       2.76816004       0.96995418      -0.57031747       1.29434245
O        6.82907004       0.47735398       0.25295393       3.08250924      -0.78645339      -0.26625133
O        1.42418996       2.64838002       3.50670997       0.37429157      -3.66054740       0.91758376
O        6.50995004       9.70320003       8.29498004       0.47756505       2.97817146      -1.31690588
O        2.70916996       4.67089998       8.70653003       0.95857963       1.28979768      -3.31594331
O        4.45020005       1.87257998       5.48141003      -2.61807468      -0.65377761       0.99636368
O        9.47581004       3.25911004       3.07382999      -3.21360500      -2.17821472      -0.58416037
O        1.54034998       0.24215398       4.63216998       0.39655475      -0.47061866      -0.33694998
O        8.89391003       0.14755390       4.77463002       1.03275970       1.00854417      -0.44345285
O        5.21613997       8.49718998       4.03248996       2.99957627      -2.19823884      -0.77940851
O        3.58318997       5.42469003       5.92629004       2.70830831       1.37685989      -0.09724389
O        8.94290004       5.51388003       3.58191997      -2.49483662      -6.40167956       5.18894755
O        8.81718998       5.68623999       7.33074997      -1.09661724       0.69071673      -0.96866246
O        2.35705999      10.04960003      10.03260001       2.28639637      -0.77189709      -2.51465936
O        7.35644999       8.70325997       2.12650004       1.20197377       0.83404206      -2.05577087
O        7.11192003       6.09100002       8.78548999      -3.29754384      -1.64868667       0.77910001
O        9.59805005       7.62515005       0.38605394       1.60141600       2.45634759       3.29964454
O        2.24637996       3.64713998       6.17823003       0.55302499      -3.26258231       1.76916432
O        2.60371998       4.59212003       4.01406000      -1.36453734       0.74663129      -1.94713103
O        5.12721000       4.28115999       9.15451996      -0.25272502       1.29050572      -1.26045649
O        2.38172997       2.40674999       9.52227003       1.66293365       1.34372672      -1.93468149
O        0.66846601       2.14594995       1.02355002       0.39902534      -1.54092278       2.40076058
O        0.44931997       5.23650005       6.23177997      -0.26058599      -1.31764702      -3.69884603
O        6.52714995       6.37299997       6.18451001      -1.58783561      -0.22835203      -0.31866692
O        8.39155999       3.62188001       8.33396997      -6.91402365      -0.88006289       1.87578487
O        0.13205395       1.58345001       7.30564005       0.74338468      -0.74005891       0.05529894
O        5.83549997       7.95451996       9.84490004      -1.18913843      -0.34615866       2.19416178
O        3.95969000       7.72077996       1.68544003      -2.38093769       0.51318920      -0.01005411
O        0.71346702       9.09177002       7.99160005      -1.19255280       1.69069635      -1.83836770
O        6.87147998       3.06197002       3.43893997       0.79925559       3.10076620       1.29507001
O        4.08156997       9.14023996       6.09873002       1.09599733       2.21950787      -1.95724002
O        2.46600000       0.19005395       2.09927997      -0.89359064       0.04606765       1.63666836
O        1.39932998       6.43413996       1.36775996       1.56721123       1.56093477       1.60284803
O       10.01020002       2.71607999       5.52243998       1.68907099       1.44070762      -6.28152169
O        8.09904998       0.62211600       2.42281995       3.84137350       1.29368092       0.21641813
O        8.37895997       8.07484003       8.64553000       3.57201640       2.61469520      -0.07264875
O        7.14968002       8.77503998       6.12684996       0.19065623       1.07266108       0.72107016
O        5.09121001       3.82009004       6.82889003      -2.88710456       2.00817024      -5.20641749
O        2.93974000       7.70529999       9.31390998      -1.35300944       0.53382519       1.50966094
O        2.69494001       4.18482000       1.17799999       0.65016161       0.94762217       1.54323377
O        7.54632005       3.02991999       0.60733296      -0.63364568      -0.11109151       1.17252568
O        6.15145001       0.86614302       4.21192998       0.37119697      -2.20445600       2.26407954
O        0.80812101       6.38970999       3.78746999       3.81213155      -0.92275326       1.21517856
O       10.13289996       3.11932997       9.27825004       3.12756327      -0.39648523      -1.06161679
O        4.87748005       1.54291996       0.30195393      -1.50099162       2.84980764       0.29576264
O        9.70413997       7.80172000       5.61738999      -0.14441482       0.49654003       1.59690239
O        0.64490896       5.77919005       9.25434998       0.02579426      -1.29302344      -1.22049610
O        8.09166004       1.50452002       6.52740000      -2.51303330      -2.32159809       2.69418608
O        4.28652001       0.30365389       8.06558000       0.91298200      -0.86966961       1.11072874
O        5.85608003       2.16602003       7.85012001       1.19961101      -1.67438439       1.15659838
O        4.71378004       5.53974998       4.07701004       2.80013037       2.82509245      -2.32719496
O        7.99368002       7.54819004       3.76476001      -0.29677730      -2.35254199       2.65787152
O        2.87650995       8.12418997       3.80398001      -1.77163633      -1.71128530       0.74299165
O        9.55917999       5.09099004       1.27107002      -0.49893579      -1.77653579      -0.92430112
O        4.36219004       7.29952999       7.60282997       4.01955551      -1.65926234       0.16492648
O        5.32650003       5.63191004       1.32491996      -0.78556846       1.22853824      -0.47345165
O        7.70060000       6.26830003       1.53889997      -1.29813239       0.06161380      -0.25678295
O        0.38855398       9.87814005       0.84644103      -5.71599472       2.64114457       0.67433234
O        0.10285391       8.61856997       2.99539000       2.03134901       1.96671393      -0.90083418
O        7.70928002       3.78245003       6.00232999       2.22682179       0.94225334      -4.24538310
O        2.37801996       7.63877002       6.50373000      -3.14491123      -1.02818894      -3.48510108
O        2.35135003       1.08369002       7.52052003      -1.04825742       0.82832613      -2.52004816
96
Lattice="10.17334029 0.0 0.0 0.0 10.17334029 0.0 0.0 0.0 10.17334029" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2714.89980181 stress="-0.08951173537808249 -0.008926864725350012 -0.01738559369696178 -0.008926864725350012 -0.06407166488844575 0.016334792700278055 -0.01738559369696178 0.016334792700278055 -0.06337803262869832" free_energy=-2714.89980181 pbc="T T T" config_type=wetmd 
Hf       9.13092999       9.95447003       7.02500003       2.53788606      -6.32784787       2.03778653
Hf       9.29548998       3.33365997       7.15875005       5.20038447      -1.79978399       8.82515705
Hf       6.54410003       7.76691996       7.80846005      -3.50812254      -1.97919977       1.40480664
Hf       9.70941003       6.76009998       2.19865996       4.56458070       2.99220096       1.80910342
Hf       0.43987204       0.50368503       2.79898999      -0.08471966       2.23707836      -1.77677471
Hf       6.50254997       1.44411003       2.48936998      -2.38717750      -1.92448571      -1.21479096
Hf       4.55897003       3.73199995       4.29868003      -0.77212133       2.40231123       1.29210443
Hf       8.67396003       6.23212997       5.66876996      -1.08188081       3.01383797       3.64300479
Hf       3.77301001       0.11755976       4.05133999      -1.72631050      -0.35982178      -1.80635100
Hf       0.34905972       3.76737998       3.69149002       1.18477052       3.73742807      -1.51989644
Hf       6.38657002       4.52724996       7.04402997      -5.06576434       3.68036443       5.07619735
Hf       6.02062999       7.61941996       2.11759004      -7.00938686      -0.49158155      -3.23059861
Hf       1.70589001       8.62503003       0.80158302       1.48526958      -0.72011821       0.31488321
Hf       8.53950001       9.75315000       0.11585970       0.37079791       0.09638881       1.35509633
Hf       7.90539998       9.01918002       3.82792997      -2.10004088      -0.53207797       5.37533550
Hf       2.55034003       6.06327999       2.94372997       8.28919907      -0.26269817      -0.79009224
Hf       1.54062003       4.69142000      10.06510002      -0.13823794       0.74405781       0.88494768
Hf       4.20964998       5.99920005       0.01405976       4.16888609       3.33197761      -4.08976018
Hf       0.88641901       8.11169996       4.87475998       1.35971122       3.96865358      -1.88311128
Hf       8.33165002       2.37647998       4.68986002      -0.95466501      -0.52920020       1.01597847
Hf       3.86557001       2.43472999       8.35154999       2.71507760      -0.64291261       0.01233672
Hf       1.12257998       1.56146999       9.25832005      -3.27426152      -3.71337393       0.85342880
Hf       6.16161000       0.68655967       6.56054004      -0.19794584      -3.47378431      -1.09658655
Hf       1.76197004       1.82756998       5.99981004       0.71607120      -0.94072768      -0.52547149
Hf       2.56108002       2.57137005       1.97307998       1.33879139      -2.51818593      -1.35539928
Hf       4.77564000       7.35270000       5.22611999      -3.05604431      -1.14495687       0.82700073
Hf       7.28076004       4.58154996       2.10464996      -3.02823735       0.75240325       0.23813519
Hf       4.64516996       9.62753000       9.88815999       0.38753289       2.99163824       2.04833580
Hf       2.47811999       8.75835002       7.82825005       1.69019442       2.98782762       0.99264768
Hf       6.85556996       2.43840002       9.27786996      -5.12900038      -4.02744529       3.43491242
Hf       1.87130995       5.61800997       6.83714004       4.89132648      -2.12329806       2.12820158
Hf       8.90762996       6.42392999       9.35363998       2.08713992       1.29939502      -1.00411468
O        5.44574999       9.78537996       2.50878000      -0.89288158      -1.53606629       2.68079958
O        8.43775002       1.33873996       9.35681996       3.83245639      -0.21168494       0.38213618
O        4.57809998       2.14908996       2.62387995      -0.33593541       0.17126719       1.32734190
O        6.80491995       0.40345972       0.92377104       2.73526202      -0.72073592      -1.82623157
O        1.31720005       2.13415997       3.74407001      -0.20310069      -3.91392313      -0.67942102
O        6.82732999       0.10255968       8.22258001      -0.83157272      -0.92457222       0.44391215
O        2.82060997       5.52362996       8.81830996       0.45162005      -2.40828229      -1.45592565
O        3.68879998       1.92367000       5.06634005       0.68168516      -1.14797621       0.24918707
O        9.06589997       2.25170997       2.86807003      -0.45399723       1.87399427       1.02245231
O        2.08966005       9.99588997       5.28382999      -0.32538996      -0.38076568      -0.43782703
O        9.68270003       0.06025975       4.71172996      -0.09783866      -1.12304160       2.26967079
O        6.37547996       7.44141997       4.00499004       0.85532233       1.44345467      -1.20252633
O        3.27681999       5.88723003       5.27538998      -1.97391934      -1.63294925      -0.65186846
O        8.57563002       5.14879995       4.21690998       1.41683980      -2.96631125      -6.59485895
O        7.94131004       5.87153999       7.67985001       3.80607743       3.00443769       0.37099935
O        2.80554000      10.11569998      10.17199995      -2.94636070      -0.33745985      -0.41766392
O        7.81076004       7.82840997       1.99918996       2.57190831       0.25737053      -0.71747891
O        5.70080998       6.00727005       8.57540000       1.14045036       0.35143312      -0.57245111
O       10.04150001       7.84456005       0.55395974      -3.41704037      -2.82528537      -1.14267860
O        2.55206003       3.29906003       7.15228001      -2.30524953       1.15997619      -2.39755080
O        2.58638997       3.73450005       3.63570003       1.20551235       4.79928229      -0.55460146
O        5.04473004       3.68066996       9.10063002       1.26535289       2.22364415       0.03479396
O        2.64186998       2.57209002       9.88359003       0.09128428       2.40392426       1.56933600
O        0.81354798       1.91390003       1.13736001       1.38594223       2.56459649       0.84916505
O        0.09525970       5.03363998       6.28908002       0.11425165       1.62481356       0.30224050
O        6.55529996       6.63308003       6.16211999       0.21777924      -2.43708850      -1.80939714
O        7.78382002       3.92118003       8.69028997       1.74640508      -0.06514903      -0.64581869
O        0.08205969       1.44640005       7.32275996       3.10513218       1.17812195       1.34231290
O        5.56775998       7.96843003      10.10120001       2.54426349      -0.59637014       0.54640649
O        3.49196996       7.33173000       1.43584999       1.82120005       0.98264130       1.29184844
O        0.34405799       9.23972003       8.62483002       1.96488724       1.63716139      -2.37901035
O        6.86318003       3.53169004       4.03681001      -3.29381611      -0.88962347      -2.94905258
O        4.91757000       9.56945000       5.42355003       0.75009556      -0.20170801      -0.21170962
O        2.43296003       0.27545967       2.35405997       1.72866835       1.60226995       1.37915917
O        1.47856998       6.26496005       1.37633005      -2.47376393       4.94831786      -2.65160235
O       10.14780002       2.94203998       5.45000998       0.51673799      -2.03391899       0.02493223
O        8.87449000       9.82960998       2.58607999      -2.08878210       2.27949860      -4.90333460
O        8.21262000       8.32807002       8.88317996      -0.36233894      -1.77495617       0.27446406
O        7.35574000       8.94169996       6.21097003       1.06280593       1.57810472      -0.87980934
O        4.61835996       4.38124005       6.32222995       1.98643307      -0.86793354      -2.97958425
O        3.26090003       7.75254005       9.22817004      -2.24507488       1.55362612       0.91125533
O        3.24298997       4.83240002       1.13232004      -1.48684978      -4.76112056       1.54177395
O        6.63490004       2.95378998       1.24886003       2.14485363       2.92766255      -1.22639113
O        7.17501997       0.92498401       4.40696995      -2.80684481      -2.66183775      -0.52774893
O        0.94026803       6.37158998       3.83363996      -2.40085848      -1.10347392       2.40388255
O        0.60535973       3.56060002       8.72353004      -2.03694435      -1.54063675       0.36447058
O        4.91967995       1.44898998       9.82663997       1.48157377      -0.23319182      -0.35644432
O        9.81542997       7.98323000       6.45458999      -1.16452966      -0.75993615      -1.46449018
O        0.67399997       6.05054999       8.95606004      -4.33030632       1.24254940      -1.22037281
O        8.34283998       1.37320999       6.63254003      -6.70248831       5.51108496      -3.36673266
O        4.19816997       9.94313001       8.13099004       1.49263269      -0.18784445      -4.41863041
O        5.83340004       2.49992004       7.13300997       1.24113456      -1.63430206       0.69993989
O        4.81673999       5.34444997       3.07504999       0.36839620      -0.91049044       2.37827680
O        9.15659998       7.48322996       4.08034998      -0.80508509       1.77400066       0.90977018
O        3.10972999       7.88316004       3.92241996       0.66543833       1.49245328       0.46954220
O        0.58665971       4.59181995       2.02268997      -1.42045850      -3.78844907      -0.26531669
O        4.41107998       7.52985000       7.07735000       0.79600401       2.01003131      -0.12656321
O        6.07849005       5.83617003       1.06567998       2.33519106      -1.54344679       1.64080023
O        8.76734000       5.69945000       1.03524002      -3.66835353      -4.53335181      -2.11575489
O        0.21445971       9.98723002       0.66715799       0.26205887       3.52193859       0.01464662
O        0.79174702       8.80239001       2.61799996       1.03181780      -4.90305665       2.76126624
O        7.98670003       3.92660995       6.08893003      -3.33147227       1.10600072      -2.61473835
O        1.94160000       7.49418004       6.43068997      -0.35363644      -0.00368694       0.72516862
O        2.30948996       0.90356302       7.63886996       0.46371260      -0.38709382       1.30518210
96
Lattice="10.16533632 0.0 0.0 0.0 10.16533632 0.0 0.0 0.0 10.16533632" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.72071817 stress="-0.04857674389302885 -0.00928822212657767 -0.01576064465813481 -0.00928822212657767 -0.04400482587543697 -0.01104169622770219 -0.01576064465813481 -0.01104169622770219 -0.08293888473647114" free_energy=-2713.72117011 pbc="T T T" config_type=wetmd 
Hf       9.05452997       9.67760999       7.11788997      -1.16225076      -1.34451554       0.13623875
Hf       9.49374000       3.12929998       7.35371001       0.14337478       2.23189382       1.04868713
Hf       6.11884000       7.90465996       7.81930996       5.37452615      -1.78993110       1.37819112
Hf       9.65008002       6.75965996       2.30855998       0.44657936       4.07266671      -0.48143504
Hf       0.07336364       0.52060896       2.65249000       0.88223483       0.82666901       3.30125020
Hf       6.82103002       1.31981004       2.26325998      -0.15955950       0.18479484       2.51060154
Hf       4.46933995       3.60103003       4.36745004       3.97426359       1.91926037       2.33066441
Hf       8.65011995       6.15983995       5.67199001       2.23711772       1.62627377       2.61331941
Hf       3.70539002       0.17746370       3.97637003      -0.13427557      -2.71913302      -2.41646592
Hf       0.82186368       4.02756002       3.72724997      -0.57535501       0.11574476       0.07451590
Hf       6.22423004       4.74515998       7.72429995       3.47208600       1.29888821      -3.30397085
Hf       5.89355999       8.03577003       1.93436998       0.69452673      -3.47693671      -0.07348155
Hf       1.64317000       8.72472997       0.59190700      -0.55299536      -0.23796035       0.54012211
Hf       8.44589997       9.45928998       0.03156367      -1.67436418      -2.08610542      -2.45375668
Hf       7.36822001       9.27043002       4.34187995       3.80046748      -4.12806556      -2.36305165
Hf       2.98309002       5.90163004       2.85826995       0.72339865       0.89822955      -2.37510785
Hf       1.48128000       4.90763001      10.01429996       1.08246829      -1.97699410       3.61753254
Hf       4.60407996       6.15123002      10.13280003     -12.46749722      -0.56541028       3.65662221
Hf       1.02029999       8.47697998       4.98690002      -1.58338994      -3.81875566      -1.91953704
Hf       7.82211001       2.93488995       4.84487004       6.36940419      -4.27580283       3.28153850
Hf       3.90387004       2.80900995       8.37655002      -2.62434632      -1.36172460       0.35720504
Hf       0.92137002       1.35665003       9.56835001       0.77733697       0.10286186      -3.41514263
Hf       5.78794997       0.49225600       6.28991001      -0.12826820       0.38502670       4.59694864
Hf       1.72069004       1.68498999       5.91628998       0.54631085      -0.87303041       1.28576051
Hf       2.74333995       2.43446000       1.57331004       1.43845547       1.70637133      -0.76186147
Hf       4.64874004       7.16400003       5.04202003      -2.59941158      -2.50543207       0.02169879
Hf       7.19316998       4.69776004       2.03502003      -1.34051127       3.75753131       1.07159193
Hf       4.73830001      10.12389997       9.64368003      -2.60257202      -1.98327441      -1.49860844
Hf       2.78688002       8.78731997       7.53680998      -0.27214053      -2.17768994       1.78870351
Hf       6.97056995       1.96780997       9.46027002       1.08195408       4.88664951      -4.40055617
Hf       2.34929004       5.15348996       6.98150999      -0.57976180       7.18177803      -3.56079110
Hf       9.04576999       6.11648002       9.00711996       2.30182443       3.02112939       0.71875260
O        5.67378003       9.84911995       2.77125996      -0.55540875      -0.70081545      -0.69690987
O        8.85863997       1.30499996       9.46538003      -0.30706263      -0.29546280      -1.31141053
O        4.60069002       1.86333004       3.08576001       0.08988662       0.16562738      -0.82181933
O        6.61551996       0.43586370       0.24766297       0.74828404      -1.97944892       5.85710052
O        1.67411999       1.91846001       3.89132998      -1.17700551      -0.40133035       0.72200147
O        7.10607002      10.01619996       8.16577004       2.35331524       1.81244146       0.89508276
O        3.21753002       5.16057001       8.69206000       0.06257377       0.30786051       1.13941319
O        3.92173003       1.31037000       5.53618000       0.72698522       2.79960252       1.09807877
O        8.77162002       2.09263004       3.30863003      -0.56261686      -0.57168291      -2.49901242
O        2.30071996       9.75091996       5.84830005      -1.47404957       2.05749248      -1.85529225
O        9.72354999       9.99421996       4.69335997       0.33675407       1.07828817       2.45686462
O        6.22724000       7.69071002       4.06657001       3.05724688      -0.28450152      -3.42781720
O        2.92052003       5.30313997       4.83537999       0.06098238      -0.39463081       3.95799223
O        9.19788002       5.14118004       4.14169998      -1.15273067      -2.28049413      -3.85597317
O        7.78492002       6.17070995       7.52077996       0.34500154       0.35061250      -0.05584935
O        2.87140001       0.29866368       0.45456365       0.11474314      -0.47288140       0.16999973
O        7.52965999       6.65642995       2.12624995       3.17107597       1.79797018       1.03105384
O        5.77257998       6.23711999       8.93388003       6.80194586       0.62727426      -6.30961189
O        9.68481000       7.91950003       0.39666372      -1.08472664      -1.17961046       0.04921775
O        2.20604002       3.24238996       7.15276002       0.46356457      -1.68489937      -2.47365055
O        2.95345999       3.68437004       3.43286000      -4.04101092       0.06957746      -4.39687178
O        5.23443999       3.95814999       9.16602002       1.95189018      -1.12574598       1.95856949
O        2.44809995       3.08643001       9.68082996       1.03052607      -3.59318811       1.78687200
O        0.89626998       1.81135000       1.21631004       1.70158349       0.79416909       3.34553961
O        0.46826368       5.12887998       6.62094002      -4.14983488      -1.26340741      -1.06894241
O        5.72261003       6.50711997       6.52478996       4.86824014      -3.54888249      -2.05465744
O        8.03507004       4.00644998       8.77871004      -1.15973113      -0.69424169      -0.90764188
O        0.29916371       1.35117996       7.19080999      -0.97817092      -1.54680033       1.45444071
O        6.08468996       8.27809995       9.91103996      -0.36261225       1.27933244       3.82288364
O        4.06507998       7.47212002       1.85022001       0.44072815       0.82087920      -0.50996613
O        1.23878997       9.43652003       8.88171996      -2.01187063      -1.47250520       0.11303318
O        6.58509999       3.59742002       3.69543999      -3.73282164       1.23101464      -3.76497608
O        5.02650996       9.12686996       5.27849005      -1.82091492       3.11613874      -1.85782045
O        2.12634998       9.96732004       2.79111001       1.40567569       0.98419632       0.43185238
O        1.72750000       6.83075002       1.03282999       0.72597643      -1.93889694       0.23120366
O        9.94714998       3.10065996       5.31277996       1.75512779      -0.83003270       0.24934998
O        8.29054995       9.86918998       2.36402998      -4.23105495       0.73539758      -0.22711594
O        8.43751998       8.15402999       8.39847004       0.80830092       0.96703885       2.56152159
O        7.18912997       9.04563001       6.24311998       1.91310433      -0.69503127      -1.23690129
O        5.00353996       3.82115002       6.46521997      -1.65927367      -1.18784277      -0.76218411
O        3.56374999       8.12672000       9.37319995      -0.57625843       0.72001844       1.26176054
O        3.30884005       4.43886996       1.10332995       1.25920551       2.95898036       1.21996788
O        7.17429996       2.99913996       1.17634004      -0.57573903      -2.24225007      -1.86879396
O        6.76942000       0.90474299       4.63764996       0.11560121       3.85178326      -1.67457400
O        1.05392997       6.13721995       3.29856005       0.32303431      -1.42372196       1.90741165
O        0.32065496       3.36577000       9.33027000      -2.23830961       0.16809097      -3.10693072
O        4.67581999       1.73743001       0.12866368       0.23835923       2.67137986       0.90394251
O        9.84894999       7.83313004       6.49452999      -0.48195295       3.11648743       1.85452799
O        0.83270898       6.15043000       8.71899997      -1.76766251       0.16115045       0.01109361
O        8.22167004       1.81983002       6.55894000      -2.63869757      -1.19162419       0.78303294
O        4.96621996       9.27815995       7.55816004      -5.47976400       4.01987092       1.43966203
O        5.51543997       1.48114002       8.06201997      -1.42125962       1.67251970      -0.01159006
O        4.95347995       5.44839998       3.52896004      -0.57220347      -0.62820110       2.03196293
O        9.13108003       7.69066997       4.54603995      -2.96735888      -0.86128775      -4.63006354
O        2.99358003       7.79767000       4.14383999      -0.97851831       0.67882771      -0.57397439
O        1.02353999       4.00526002       1.74803998      -0.21033033       0.48546685       2.42328666
O        3.84527999       7.15804996       6.85115002       0.80684424       1.48351745       2.03187613
O        5.68968004       5.90115004       1.39780002       2.67734755      -3.54104261       0.33226745
O        9.31806001       5.54782999       0.70937600      -1.22313513      -2.31799718       1.18425841
O        9.97314996       0.01926372       0.80352297       3.32907698      -0.39922031      -1.84672385
O        0.24123197       8.71297995       2.68911001       0.93802529      -3.61107337      -0.18601857
O        7.72099002       4.29988003       6.18914997       0.16386944       0.40104108       0.24727699
O        1.87899004       7.29020004       6.65868005      -3.41524706       1.86900314      -1.56274428
O        2.54719003       1.00918003       8.11655995       3.33282689       0.21069295      -0.71473987
96
Lattice="10.16191262 0.0 0.0 0.0 10.16191262 0.0 0.0 0.0 10.16191262" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.76901748 stress="-0.05704508702939626 -0.0025324672556849732 -0.010848788588190088 -0.0025324672556849732 -0.051198154657282086 0.003261223389585489 -0.010848788588190088 0.003261223389585489 -0.11432259649909379" free_energy=-2711.76901748 pbc="T T T" config_type=wetmd 
Hf       9.02000000       9.67160999       7.21732995       0.99993390       3.88466825       0.68458278
Hf       9.49699998       3.06049005       7.35558999      -0.85207644       0.86145960       1.18150146
Hf       6.22170996       8.05256997       7.83912001       0.26749646      -1.30524065       1.33195436
Hf       9.68989005       6.90728004       2.20745998      -0.14050647      -3.34894513       2.40041164
Hf      10.09140002       0.60708597       2.71713000       1.63182467      -2.71648144       3.40132004
Hf       6.84871003       1.28774003       2.22953999      -5.08189865       0.75703159       2.16326191
Hf       4.46618001       3.54541002       4.40360000       2.80926250       0.72366800       2.22421927
Hf       8.75843999       6.16140998       5.68025998      -2.56216884       0.44245379      -1.07486022
Hf       3.60541997       0.06408742       3.79143002      -0.56180970       2.21087139       1.23411207
Hf       0.99158104       4.06706997       3.74110000      -2.19922613      -1.76006364       0.04437570
Hf       6.35792003       4.81007000       7.90359003      -3.49258956       1.81427391      -2.49066779
Hf       5.91873995       8.10144003       1.92907002       0.88850247      -2.00628743      -1.97393837
Hf       1.57187005       8.73443004       0.57510399       3.96595243      -4.49680544      -0.61905971
Hf       8.38064996       9.29810005       0.00238734      -3.10703373       2.48612658       4.16147088
Hf       7.23723003       9.12199004       4.36455001       1.40892250      -0.65628858       0.88500253
Hf       3.08848002       5.95563003       2.79168998      -1.51692694       1.63432596      -1.22285951
Hf       1.58157996       4.75826000       0.07848736      -2.57168018       0.33863576      -2.48436850
Hf       4.42122005       6.20798000       9.97988004       1.25896194       0.13385208       1.18481658
Hf       0.96387205       8.41848002       4.97529000      -0.92150085       2.69543765      -7.46991224
Hf       7.81098005       2.98926002       5.00197996       0.94740091      -0.10665662      -2.47821959
Hf       3.80781001       2.99167998       8.38715003       0.03366053      -1.44357789       1.27218514
Hf       0.92950303       1.14667998       9.59968001      -1.19318844       0.51494115      -2.99239823
Hf       5.60508002       0.49953696       6.31609004       3.18878955       8.39485206       2.22439436
Hf       1.67988000       1.44812000       5.99706005      -0.35829132       2.58190580       1.03635310
Hf       2.98978997       2.35806004       1.45702001       0.36810716       2.73937795       2.86485904
Hf       4.64248004       7.06574003       5.00417005       1.03805975      -0.03340496       1.99088257
Hf       7.24845996       4.74960002       1.87153002       1.99252964       0.53927460       1.16470943
Hf       4.67984997       0.13478741       9.67455999       0.26420383      -0.76137341       0.08442925
Hf       2.86056997       8.80926002       7.37134004      -1.61916042      -0.82183397       2.74948008
Hf       7.09453005       2.01661002       9.44948999      -1.03475761      -0.65357937      -4.56018051
Hf       2.37078997       5.32104003       6.97067005      -3.12460415       1.48003202       0.33328868
Hf       9.06187003       6.20439000       8.96998998       3.18524938      -0.65080246       5.54348169
O        5.23277000       9.79212001       2.77226000       0.86781577       0.00457241      -1.82249585
O        8.92191001       0.87100802       9.33919005      -1.04593888       1.05820084       1.47551119
O        4.47212005       2.18645002       3.04235998      -0.06375306      -3.03126654      -0.31978807
O        6.61865998       0.39738739       0.50859001       1.29805844       1.97275857      -0.24119582
O        1.74663005       1.81473001       4.07903999       0.39017859       0.90508690      -0.91605141
O        6.90429996       9.93872999       8.31651996       0.01054020       1.00914942       0.74619573
O        3.09810996       5.37657001       8.77488004      -0.15919177      -1.50391215      -0.68243705
O        4.03142005       1.87221005       5.44883005       0.52469511      -3.06176260       0.72913704
O        8.55535996       1.93214999       2.79824005       1.92687418       0.21159060       1.11064540
O        2.38870999       9.75900000       5.49344999       1.13965616      -0.27951928       2.86671849
O        9.92121004       0.06208736       5.22731000       0.49400393       0.80442900      -1.66439891
O        6.12741005       7.67114004       3.80896999      -1.45922595       0.04700608      -0.04393419
O        3.28995000       4.94231002       5.45560997      -1.03550853       1.73963924      -3.98431453
O        8.99251000       4.69708000       3.85178996       1.30120937      -0.61151154       1.07874010
O        8.09532998       6.49668004       7.45507003      -2.13944171       0.36799415      -1.55545607
O        2.67363000       0.34438742       0.30938736       0.03017884      -1.97782316       0.75469908
O        7.81822000       6.64975004       2.28604998      -2.76627468      -0.28288092      -2.73877945
O        6.46209996       6.49287003       9.10694004      -1.88396946      -1.42483010      -2.29337649
O        9.67935001       7.66187004       0.46968736       0.21900759       1.28342844      -0.96940588
O        2.00871004       3.29450000       6.90913002      -0.41649917       0.68350847       1.13100825
O        3.08152999       3.93929002       3.18446000      -4.36372778       0.83811304      -1.05901873
O        5.41707996       3.78587999       9.43016000      -0.20678952       1.60839581      -2.57015834
O        2.20460997       2.60138002       9.75447002       1.05377214       3.57112177       0.47158082
O        1.10238999       1.57852000       1.71347000       0.20777098       1.95815722      -2.18174411
O        9.84307001       5.00897999       6.82776998       3.16697360       0.54528741      -0.72855800
O        6.28275003       6.50733002       6.13860005      -1.66610046       0.55395134       0.45267046
O        7.66800001       3.65975999       8.43164996       4.09497116      -1.26721268       2.00601126
O        0.17338743       1.14992996       7.64729003       2.03984045       1.46267446      -2.08464285
O        6.10807996       8.56555998      10.12669997      -0.10306609      -1.50108848       0.03683276
O        4.20961000       7.43757000       1.37155995      -1.08673386      -0.44425823       2.46308285
O        1.17569996       9.30797001       8.61783998       1.10846841      -0.50826494       1.16560161
O        6.46137003       4.02336999       3.71393995       0.51690021      -1.96484416       0.10794168
O        5.05500004       9.30548004       5.17517004      -0.62684178      -1.81218326      -1.06787801
O        1.89105003       9.66924999       3.15755999       3.31904131       2.94579532      -1.74257154
O        2.00485004       6.34376998       1.21995997      -2.54483879       4.14436518      -2.00080446
O        0.05298736       2.68150995       5.50493996      -2.50380155       1.61783302      -1.70377985
O        7.82968996       9.54526998       2.37377005       0.31624359       0.73989251       0.34307613
O        8.64906001       8.34176997       8.68761004       1.08237654      -3.07854013      -3.00956282
O        7.44361004       8.80007000       6.55489001      -2.69557495       1.08463435      -6.84708022
O        4.45646999       3.95294001       6.94764001       4.30768595       1.43575159      -0.42469899
O        3.68314997       8.31309001       9.38902996      -1.55055610       0.17992825      -1.41061095
O        3.64935998       4.57011005       0.79178097      -2.05633969      -0.59520020       1.49172024
O        6.95150001       2.83604998       0.94811996       1.55347071       2.00573667       3.09020044
O        6.65440003       1.34337995       4.54452998       0.35095383      -1.48636637      -1.09199629
O        1.21753005       6.07846998       3.84054997      -1.47499252      -1.15592460      -0.36305770
O        0.00978734       3.61721999       9.00682000       1.51750975      -0.66941692       1.93451429
O        4.62603004       1.71804997       0.89698735       1.15500051      -2.22293272      -3.58983675
O        9.66878996       8.23101000       6.24191001      -1.14414409      -4.02615193       0.25873508
O        0.75340796       6.14249998       8.96058005       1.90031254       0.33498148      -1.06255522
O        7.57831005       1.71359001       6.80088004       1.46735649       0.67444104      -1.02900347
O        4.62348001       9.73682996       7.56529000       0.11758376      -5.66892797       1.58009218
O        5.35847001       1.62630996       8.43690997       1.22281543       0.17458002       0.31641492
O        4.70767999       5.71347003       3.69450001       2.60304508      -1.55848246      -0.76425282
O        8.30362998       7.61348998       4.09485996       4.59422338      -0.31751344       3.44311636
O        3.02740002       7.71922997       3.92164995       1.35447614      -0.17290845       0.60986790
O        1.03161003       4.10232998       1.76291004      -0.02644095      -1.82444564       3.95512692
O        3.89909996       7.12909000       6.91410001       0.64214592       0.83875342       1.37131498
O        5.93665002       5.61846001       0.90845304       0.36321040      -0.05522862       2.71835902
O        9.31943001       5.28650000       0.78650704      -2.15290075      -0.54330967      -0.30931997
O        0.15928737       9.87867004       0.67892998      -3.08625485       2.59439693       1.48924472
O        0.27268741       8.63733997       2.79631000      -3.59020428      -2.57239347      -1.05894965
O        7.59052000       4.46789005       6.27955004      -0.10105951      -2.51583849      -2.83049312
O        1.55043004       7.47728997       6.37760996       4.07213753      -3.88041084       4.03895060
O        3.22348002       1.16079995       7.84295999      -4.29177143      -0.85265213       0.13046915
96
Lattice="10.15224117 0.0 0.0 0.0 10.15224117 0.0 0.0 0.0 10.15224117" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2719.85789559 stress="-0.045356825899578124 -0.020267846546022948 -0.011239800940927573 -0.020267846546022948 -0.08399594802650612 -0.0012705764105979396 -0.011239800940927573 -0.0012705764105979396 -0.051557470167523746" free_energy=-2719.85789559 pbc="T T T" config_type=wetmd 
Hf       8.95525996      10.11859999       7.30982004      -0.06919304       1.37107047      -2.60697798
Hf       9.71539003       3.25693003       7.46247005      -0.99038393       2.28007753      -2.43879928
Hf       6.58289998       8.26986997       7.78968998      -0.98719863       0.24922783       1.34271425
Hf       9.52295998       6.70037998       2.37177998       2.46486639       1.09611273       0.00854197
Hf       0.23315881       0.57407503       2.99389998      -4.71831711       1.72594441       0.92497141
Hf       6.17125005       1.23750998       2.39413999       1.98362449       2.42566667       1.00963604
Hf       4.43463001       3.64405996       4.66679999       0.46913261      -0.20517049      -1.53700937
Hf       8.72802001       6.04440998       5.64124001       1.42813403       0.66790033      -1.92283039
Hf       3.62177001       9.87148003       3.59325003      -1.08786539      -2.84712053       0.39601463
Hf       0.85166501       3.83307997       4.03628002       2.14805403       2.17775463      -4.90033691
Hf       6.63860004       4.97667004       7.63441003      -0.02305456      -0.78190371       3.18525490
Hf       5.85928995       7.90644004       1.55392000      -0.67857622      -2.44576216       3.03904166
Hf       1.78009996       8.53618001       0.59973004      -3.62898880       0.08582001       4.80024677
Hf       8.12426998       9.35373999       0.38555887       5.62677470      -0.31151766      -1.93867110
Hf       7.12612001       8.64902004       4.39206999       1.39322088      -1.21400216       1.18641391
Hf       3.11957996       6.20884999       2.77246996      -1.11613622      -2.33662949      -2.07340998
Hf       1.16700997       4.08460997       0.23135881       3.96661205       4.17599490       3.77316713
Hf       4.21385998       6.20135002       9.76325998       1.07720244      -4.06417878      -0.17032735
Hf       0.99766896       8.10902000       4.50886005      -2.29291769       1.40782381       0.16379707
Hf       8.02904003       2.64598999       4.59014001      -0.55995055       1.38241783       1.64722593
Hf       3.73459999       3.17432998       8.01751998       0.69572930       0.70725834       1.91770071
Hf       0.96627905       1.04378999       9.54659998      -1.14030778      -1.73505438      -1.95928206
Hf       5.67057004       0.89711497       6.48138000       2.46350849      -1.44341465       0.23015434
Hf       1.80271001       1.47640003       6.06033996      -0.68714835       2.33987357      -0.62105824
Hf       3.44072996       2.49701996       1.72483004      -5.35933880       2.86826646      -1.17650281
Hf       4.60099996       6.79961997       5.31949996       1.64085836       1.81006530      -0.68290548
Hf       7.41122996       4.81253998       1.70871001      -3.08926916      -6.27410246       1.39017024
Hf       4.70152999       0.06355882       9.74764004      -0.95376143       0.44566066       0.50483236
Hf       2.82020001       8.78791001       7.64768002      -2.85838613      -0.37335987      -2.20465112
Hf       7.19470997       2.08277004       9.13140997      -1.06787049       0.24279437       2.16385027
Hf       1.96851002       5.69861002       6.90099000       1.93025505      -0.48551015       2.72142584
Hf       9.60442004       6.70325997       9.14551996       0.03560640      -0.01349482      -0.16481146
O        4.58958001       9.80272996       1.78133995      -0.47759785      -1.63523761       1.22707767
O        8.86582998       1.09502997       9.10214004       1.82238534      -1.48005579       0.21018632
O        4.22512998       1.62244002       3.38532005       0.21892732      -0.54151935      -0.07947305
O        7.63185004       0.68809099       1.24997997      -1.30981019       2.71794974      -0.98742722
O        1.62250002       1.87351997       3.87713999      -0.64046143      -0.52827564       1.71287972
O        6.67120001       0.14285878       8.34002998       1.50141154       0.46210816       2.33489191
O        3.51246996       5.12713996       8.22284002      -2.34149547      -0.25785316       0.28646984
O        3.87521005       1.91557004       6.05323004       0.89834764       0.88250391      -0.85153926
O        8.88467000       2.06875000       2.95654999       0.58207615      -0.68929134       0.36986307
O        2.05943004       9.85248001       5.42152998       2.20593275      -1.91355613      -0.71085250
O        9.60782003       0.23045882       4.82880001       0.65311933       1.68487265       0.04142418
O        5.46215996       7.57768997       3.34714995       1.05682136       0.06499496       3.42576203
O        2.51653998       5.22551995       5.14495999       1.58317873       0.06273563      -2.36918973
O        8.42711002       4.42104002       3.56829998       1.80106175       1.06267611       0.22931711
O        8.67264004       6.02685005       7.73753000      -6.24079489      -0.67932757      -2.07472921
O        2.49283998       0.30315881       0.39382401       3.43260062      -0.62010539      -0.37137220
O        7.82567998       7.64394004       1.07584000      -1.71003256      -0.54568755       2.16453274
O        5.95687004       6.67036001       8.82106997       1.56358754      -0.72651650      -1.95642518
O       10.06230003       7.49826005       0.54155882       2.97082467       3.97955322       2.38126763
O        2.01767996       3.48672002       6.91703998       2.46651982      -0.47468298       1.93685482
O        2.87925001       3.80671998       3.22212003       1.51228539       0.63296791       0.45922765
O        5.39127001       4.12894004       9.18238001       1.45536433       1.26686990      -2.03376284
O        3.06321004       3.07265995       9.89894001      -1.19046102      -0.97911559       0.09549916
O        1.35728997       2.63481003       1.58167999       0.29785967      -2.68290270      -1.42908265
O        0.20295883       5.22173997       6.61075001      -2.21586744      -1.18427573      -1.29516525
O        6.86639004       7.00456996       6.19869003      -1.66245490      -0.48864203      -0.86069897
O        8.03300001       3.55352999       8.36632997      -0.46061003       3.01377110       2.03559504
O        0.24825884       1.37207996       7.28309000      -0.42041346      -1.49605332       0.13266458
O        5.96197997       8.68747998       9.92296996      -0.01780591       2.60906431      -0.45834956
O        3.85761002       7.48957004       1.24871003       0.06086445       0.31096341       0.59259781
O        0.87671800       9.33501002       8.53750000       1.03117728      -1.01840728       0.31799676
O        6.05797997       3.65100998       3.60462998       1.07272823      -2.17097777      -1.67917577
O        5.09028002       9.02916005       5.32492999      -0.70271895       1.19069611      -1.02679011
O        1.66366004       9.55806999       2.65857003       6.89903972      -0.84436148       1.49983612
O        1.43244001       7.19134998       2.15845997       1.41580501       0.99999246       2.07335366
O        0.35285881       3.10198003       5.68530998      -3.12070634      -2.13527624      -4.02217260
O        6.68305001       9.57659996       2.77242001       0.86545159      -1.11787746       1.84394384
O        8.59091003       8.65839005       8.71561001      -1.49200608      -2.10311775      -2.51502368
O        7.23565000       9.71587998       6.19392000       0.83917381      -4.06102525      -0.38833759
O        5.35636995       4.60930998       6.24539999      -2.15905505      -0.29860814      -0.74312387
O        2.80631997       7.70195005       9.37645005       0.75730891       0.49177686      -3.28607261
O        3.05448998       5.21889998       1.09052999       0.90697714      -1.50544545      -2.99707688
O        7.26302998       2.92757996       0.75518197      -0.46542981       3.15983722       2.44021496
O        6.42324004       1.51181998       4.71607998      -1.06076662      -1.17855596      -1.80305145
O        0.17945883       6.19595999       4.36143996       1.31301191      -0.44006831      -1.84838211
O        0.55954696       2.90025997       9.04769997      -0.74617518       0.37744165       1.45630918
O        4.95353004       1.56904004       0.84074100       1.45957803       2.60515336      -2.02620499
O        9.44550996       8.10330997       5.63159000      -1.87962873      -0.61505844       1.80133394
O        0.98562901       5.58604999       8.86566998       0.38873532      -0.45866901       1.62388882
O        7.69540003       1.69068998       6.78856002       2.03067805       0.55429646      -0.05004511
O        4.79313996       9.36538999       7.89559004      -3.33150170       0.17641138      -1.00000107
O        5.46930003       2.07646997       8.09047002      -2.44246930      -0.90757476      -0.46380354
O        4.70636002       5.46888003       3.85699002      -1.24526681       0.62282353       0.91150116
O        8.01252000       6.96627997       3.71089003      -1.54979347      -0.63026578       0.63916283
O        3.20092997       7.81558997       4.03896996      -1.31302680       0.03241262       1.52445642
O        0.83815888       4.97995998       1.99165002      -2.75468261      -0.45960128       2.04706766
O        4.03814997       7.05356996       7.22561004      -0.97861621       1.96770780      -2.47847240
O        5.88897998       5.74845996       1.07979004      -1.37947860       2.17667714       0.45328343
O        8.77128003       5.57268000       0.72724300       1.74171663      -1.32735066      -2.78176613
O        0.08585882       9.96368999       0.78581900      -0.89292576       1.10343969       0.10432503
O        9.66575004       8.68261005       2.98150998      -0.61217836      -0.33948132       0.69623623
O        7.95043996       4.07800005       6.18982002       0.43902670       1.96079985      -2.24180761
O        1.58207998       7.62190003       6.42546004       1.55206064       0.03942228       1.28641812
O        2.52924003       0.94923404       8.00608998       2.00367919      -0.60360724       0.46634981
96
Lattice="10.13481434 0.0 0.0 0.0 10.13481434 0.0 0.0 0.0 10.13481434" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.58111004 stress="-0.0692704054466752 -0.020521814057917382 -0.0012818766878363878 -0.020521814057917382 -0.1265095628837677 0.005872331962566109 -0.0012818766878363878 0.005872331962566109 -0.10303909628737982" free_energy=-2710.58111004 pbc="T T T" config_type=wetmd 
Hf       8.75900995      10.05869996       7.15682999       2.51016046      -2.24738535      -1.25916733
Hf       9.80685003       3.14018000       7.47136000      -2.65667401       4.23069926      -0.70953233
Hf       6.64680002       8.15143999       8.13579001       2.03213973      -0.83134132       1.62232463
Hf       9.69820998       7.07726997       2.04858002      -4.15236824      -2.39943865       2.10243688
Hf       0.37758568       0.99816398       2.88989001       0.74386584      -2.89554015       1.51117918
Hf       6.00687000       1.19885003       2.63061004      -0.34389927      -0.45495080      -3.27744681
Hf       4.46271996       3.37928996       4.38259999      -2.88142152       0.99366568       1.42497059
Hf       8.43993001       5.83366004       5.44403998       0.20067592       4.38962335      -4.39051304
Hf       3.85576002       9.50308005       3.82839004       5.02284373      -0.76686786      -1.16609606
Hf       0.44500602       4.12675998       4.33168998       3.37368170       1.33558306      -1.29525923
Hf       6.58279998       4.78995001       7.34209003      -3.79239737       0.80004349      -2.56777307
Hf       6.09742001       7.77487002       1.75343001      -0.32097971       4.81730322       7.12492012
Hf       2.14818001       8.69811998       1.23084999      -1.22943385      -3.11469671      -1.52983602
Hf       8.77506005       9.75553999       0.43418903      -1.79076120      -0.61598713       0.26415823
Hf       7.97796004       9.30253001       4.04580998      -0.68410908      -6.52904449      -1.16949907
Hf       2.78744001       5.94007002       2.66301996       2.59251310      -2.77828075       1.78650710
Hf       0.49054498       4.74563999      10.06859995       3.19120207      -3.48806806       6.91332775
Hf       4.22944005       5.77412004       9.68560005      -0.24306209       0.09923590      -0.06984688
Hf       0.91622299       8.36056003       4.67496000      -2.66813452      -4.32947184      -0.48994880
Hf       8.09558004       2.26792000       4.62924003      -1.97873891      -2.06831190       4.06711339
Hf       3.61673001       2.99680004       7.89323999       0.09761078       1.09151642       1.49915200
Hf       1.12386000       1.06920001       9.45329997       0.18424085       2.23347254      -0.49671917
Hf       5.59925000       0.73893296       6.55928002       1.16262935       1.81349760      -0.54160915
Hf       1.88480000       1.29695999       5.98889003       0.19979377       2.54549544      -0.51024306
Hf       3.12151005       2.38636001       1.30848997      -3.52868534       1.90724415       0.81389515
Hf       4.69496997       6.67109996       5.32359004       2.17919124       1.56245134       2.40289510
Hf       6.98971997       4.75041004       2.33282001      -2.54127046       1.92145015       2.50727503
Hf       4.99686004       0.03288565       9.87056000       1.63141249       1.36517524       2.65555386
Hf       2.88347001       8.72997999       7.61401004      -4.06055848      -1.25716034      -0.46056681
Hf       6.87405995       2.42122995       9.50853997      -2.88128707       1.01165038      -0.01276166
Hf       2.12196996       5.45011002       6.75859999      -2.98146380      -1.69270262      -0.95428020
Hf       0.04598571       7.18862999       8.74638004      -4.01936319       1.54529163      -0.83196992
O        5.09203001       9.68317995       1.93253001      -0.67795122       0.55701074      -2.89659325
O        8.93280995       0.67978700       8.93211004       0.63760116       2.45290511       4.17487539
O        4.08247004       1.36910001       3.23867995       1.36625493      -2.05466587       1.47364811
O        7.00761005       1.05298562       0.76498562       0.98445331      -2.40997886       0.73937018
O        1.82285004       1.98192000       3.63509997      -1.69098579      -0.20143181       7.05021156
O        6.64926004       0.26138568       8.52446997       0.60818061      -1.51416148      -1.24887351
O        2.79599998       4.84198001       8.64643000       0.10682559       1.11794700      -0.76438143
O        3.82800998       1.99889004       6.12625001      -2.01356744       0.87484464      -0.97843227
O        8.50668996       0.87214202       3.03365002      -1.79616813       5.26878041      -6.01718745
O        1.73506998       9.49777001       6.03526005       0.09045983       1.81527708       0.14127261
O        9.29753000       0.38308564       4.76890000       3.28916270       0.56912144       6.90150967
O        5.70556998       8.60843995       3.79468002       0.19788966      -2.53710465       0.98523596
O        2.64701000       4.82449999       4.82578995      -3.87920765       0.13409854       0.37063889
O        8.44381003       4.13156004       3.80014998       2.07030508      -0.80704004      -1.09478346
O        8.31477996       6.43031998       7.17198001      -1.77376317       0.00456623       3.03733403
O        3.02751998      10.08705180       0.31548562      -0.13503929       1.85531511      -1.37706950
O        7.87647001       8.81405000       1.99876001      -1.22767608       0.16914995      -2.50025188
O        5.83402003       6.45757999       8.05296000      -2.14403029      -2.44495635       1.66380471
O       10.03459998       8.18764996       0.44835202       2.30851432       1.41245085       0.31207304
O        1.53699000       3.27458000       6.92741995       3.35116196       0.17348672       1.35728652
O        3.17048998       3.38825998       2.81788996       0.48377046       5.99995648       1.94578447
O        5.11426001       3.60858000       9.27271004       0.42167477       7.31430276       0.40656663
O        2.40517002       2.65492995       9.41561001       0.55035018       0.52033795       4.11301788
O        1.23077003       2.04880005       1.57582002      -0.46941706       3.09591422      -3.57430530
O        0.12688565       5.06079998       6.09037996      -0.12528777      -2.31570566      -2.49198194
O        6.33988003       5.68136003       5.28660000       4.40001615      -0.53469463       2.36202619
O        7.70040001       3.85285001       8.45353002       3.47495137      -2.56989044       2.95267863
O        0.08258566       1.29307998       7.37328996       4.02292164      -1.94809850      -0.56452809
O        6.01581995       8.23773003      10.08119996      -0.11317607       2.32911221      -1.45741464
O        3.81758997       7.42622997       1.64696003      -0.24659932       1.50064425       0.19394371
O        0.90192196       8.75625004       8.41307002       4.30864641       6.95420395      -0.75523094
O        5.63808002       3.08825002       2.80434995       3.49508773       3.79285604       0.18187908
O        4.04301997       9.96518005       5.65368003       0.19822421      -1.95369258       1.93045342
O        2.12790998       9.72348003       3.11906999      -3.31158729      -0.79000368      -1.24632477
O        1.46147002       7.33082002       2.48937999       0.97589490       1.27283792      -0.14719793
O        0.17788565       2.43215001       5.37476001      -3.34465837       2.46950414      -2.47558348
O        6.75537003       0.65598569       4.37404996      -1.34031969      -0.67803107       1.04172271
O        8.61854000       8.53433997       8.57806997      -1.79458134      -0.60080875       0.68050049
O        6.47037996       8.50544004       6.34205000      -0.28300342       3.04995979      -2.40279692
O        4.49809999       4.37477997       6.49745005       0.23502482       0.91236591       0.60932289
O        2.33640997       7.21490997       9.72508001       0.17151438       0.05533823      -0.70992725
O        3.45753995       5.03729005       1.06052005      -0.74356926      -1.36838038      -0.29693621
O        7.25427004       3.61116995       1.00294001       1.94501319      -1.30103385      -2.58785203
O        5.97490997       2.43259999       5.22576000       1.16845155       1.36446230       1.42210939
O       10.06309999       6.61688995       3.98317004       1.25349740      -4.81113460       2.49097794
O        0.20778569       2.94310995       9.60755995      -3.69774230      -1.16715037      -2.38857498
O        4.71981000       1.90934004       0.70764203       6.34781402      -3.46319306      -2.47170283
O        8.99583999       8.08386997       5.31293997      -0.44404587       2.06328979       2.48132479
O        0.09773407       5.29460001       8.44090995       1.17637884      -1.23078685      -6.75363490
O        7.75583005       1.35239003       6.55932998      -1.74532653       1.69792473      -0.54393081
O        4.72697004       9.02229003       8.26968996      -2.86112783       0.02201459      -1.45944710
O        5.20830997       1.92211000       8.24876998       1.03227196      -4.79103751      -2.63449435
O        4.66183997       5.51376000       3.89205998      -0.49037707      -2.74332248      -5.06429486
O        7.76510999       6.77039995       3.18824000      -0.39441853      -2.20891216      -1.86029766
O        3.29476997       7.45118999       4.24512995      -2.95642273       2.27083051      -0.15236047
O        0.67741403       5.11783000       1.91198999       0.55589011      -0.27365966       1.88591966
O        3.41995996       6.75525996       7.02931000       3.35638123       4.16767601      -0.02799002
O        5.93961000       6.10227995       1.18095002       0.01234723      -7.26437246      -1.91636970
O        9.16466998       6.16630999       0.18578564      -0.24886401      -1.90993916       1.12017346
O        0.42828570       0.25188561       1.05891003      -1.75071230      -3.83430846      -2.18786435
O        9.82690996       8.85127000       3.17059001       1.55277008       1.73032791      -1.43188264
O        7.98813996       3.91981001       6.18894001       1.98949982      -1.25260099      -1.07581057
O        1.12392000       7.32737996       6.50616001       0.87764581      -2.46182149       0.91770939
O        2.66068997       0.94834701       8.18937997       0.31542547      -3.74104655      -4.34970431
96
Lattice="10.12129416 0.0 0.0 0.0 10.12129416 0.0 0.0 0.0 10.12129416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.08808239 stress="-0.11677428104435862 -0.01176312054197215 -0.0018892067582964947 -0.01176312054197215 -0.11111698673465004 0.02328418546100907 -0.0018892067582964947 0.02328418546100907 -0.10268969160706405" free_energy=-2713.08808239 pbc="T T T" config_type=wetmd 
Hf       8.79912005       0.37040586       7.22934002       1.21449094      -3.03522637       3.72306744
Hf       9.62635002       3.95847003       7.51567001      -1.16877310      -2.49335704       0.06462112
Hf       6.68501004       7.52978001       7.74149997       1.38461289       2.69609507       4.54222508
Hf       9.47471998       7.11015996       1.57991995       0.29954113      -2.36359152       6.66191577
Hf       0.38260587       0.98533896       3.12817999      -1.32651149       1.06100677      -1.94415803
Hf       6.55674996       1.43103996       2.58645998      -0.64288471       1.51633482      -5.84271711
Hf       4.13482002       2.85769002       5.23400005      -4.30529138       3.08206048      -6.51553723
Hf       8.73781001       6.26600000       5.22166999      -2.25242810      -3.54840595      -0.32092440
Hf       3.75133005      10.00750004       3.41074000       0.98526154       1.45337038       6.77934356
Hf       0.41840580       4.23975000       3.66591999       2.22588212       0.90454064       0.56626048
Hf       6.04264004       4.57555005       6.92693002       2.91957080      -1.09347679      -5.59128775
Hf       5.77139998       7.64078996       1.80481005       2.22195657      -0.13467139       0.97523946
Hf       2.27743005       8.65832000       0.96839298      -3.63479321       3.06581503      -2.06284724
Hf       8.12008000       9.41927998      10.00280002      -1.49981046       2.01127217       0.59841011
Hf       7.85766996       9.08066996       4.56647995       1.83874317       0.79580921      -0.97064140
Hf       3.10976996       5.91959000       2.83173001       3.12726937      -1.65463003       2.11787105
Hf       1.40922999       4.15675003       0.19090583      -2.56251110       5.19966406       1.37228611
Hf       4.44250999       5.98496000       9.75233999      -0.60908279       1.68289188       1.75055766
Hf       1.36157995       8.01323000       4.21875996      -1.80561992      -1.98484208       4.18253394
Hf       7.62731001       2.40061005       5.12579998       7.25030946       3.96242974       1.28295163
Hf       3.75808004       2.85805003       8.19338003       0.21204482      -1.63034520       3.56318208
Hf       0.71438402       1.31846000       9.54739998       0.88925603      -7.15372138       1.60155575
Hf       5.65128998       0.40793603       6.76626996       0.89947448       1.65519528       0.17277642
Hf       1.54741005       1.25344000       6.15074002       1.63378997      -0.32552558      -0.40705594
Hf       3.61368005       2.86027996       1.64911003      -0.36059548       0.03524141       1.77383406
Hf       4.90477004       7.19824001       5.12235003       1.30296496      -1.06671136      -2.78602189
Hf       6.85482005       4.60870002       2.83990002      -0.00534347       3.42029647      -4.47603761
Hf       4.73067002       9.71969001       9.58659995       0.96694983       6.18183418       2.01434345
Hf       2.96914004       8.47358998       7.21448995      -2.82136010       3.12676787       0.67032115
Hf       6.91352001       2.81435003       9.66193001       1.59389614      -3.90486289       2.33982660
Hf       2.09515000       5.31742998       6.65460000       0.88318292       4.10140091      -1.17529946
Hf       9.71157000       7.07865004       8.72684996       2.74122553      -0.33102614      -2.01788096
O        4.92946003       9.74959004       1.98822004       3.04645477      -2.69564004      -1.07973327
O        8.58824997       1.17579995       9.22118996       0.85907202       0.16554227       0.36972448
O        4.61037003       1.78262002       2.97084001      -0.92645975      -0.84371336       2.57387545
O        6.89176996       0.68719104       0.65010580      -1.20956592       0.62748905       1.67844453
O        2.59672996       1.62114995       4.44744999      -0.29073343      -0.42450982       0.13519883
O        6.73787001       9.63603003       8.39942002       5.04189820      -0.23926249       1.94950818
O        2.94470997       4.86209998       8.84327997       1.83349041       0.59644196       0.51115700
O        3.70791000       1.51535996       6.65294001      -0.21018639      -2.40295991       0.12210589
O        8.40738002       1.21420996       3.10244002       0.85280918      -1.11905612       0.72281047
O        2.22756000       9.49788003       5.49998999      -1.72292711       0.02279808       0.43794423
O        9.36301996       0.69090585       5.40161000      -1.20841632      -3.04837564      -1.24570310
O        6.50110005       7.71957998       4.04979001       1.09186186       2.94454528      -1.36008765
O        1.92818002       5.72426997       4.56731000       1.62821196       1.18071066       1.52464909
O        8.67934000       4.18246996       3.93338997      -1.67835123      -1.66055838      -0.80915958
O        8.47060005       6.88928002       7.12443999       1.84803817      -0.83641621       1.56064288
O        3.23072003       0.43350586       0.27440579      -2.04597538      -0.76679269       2.31436707
O        7.81287999       8.27796004       1.81086005      -0.43811547       1.65000839      -1.94329174
O        5.67174997       5.98734002       8.19641996      -2.73601832       0.01028645       4.65979906
O        0.50180587       7.83296995       0.25739301       2.06972481       1.06864527       0.53330542
O        2.50262996       3.33490003       6.79197997      -4.83564411      -0.92606149      -1.31404957
O        3.16057997       3.90611996       3.38776001       0.68898195      -3.09122992       1.15339611
O        5.54245995       3.66776004       8.38487997      -2.77555404      -2.30765819       7.02400104
O        2.49885998       2.60676998       9.85433005       2.05015156      -0.97825232      -0.67811135
O        0.81910004       2.48528995       1.89922998       0.66922074       1.52544176       1.11703178
O        0.12470588       4.97189001       5.79784004       0.26122211      -0.44132451       2.64267318
O        6.43732001       6.27070002       6.18633003       0.40855466       2.95880855      -4.30425041
O        7.92788998       3.90758998       8.36793005      -0.12595771       1.27580582       2.51896134
O        0.06100580       1.76101004       7.40262002      -0.37998547       3.51427455      -0.00991776
O        5.55843004       8.11706000       9.76174004       3.52735387      -7.11851825       4.83775441
O        3.74340002       7.43877996       1.48163004       3.92880723      -1.61010819      -1.97162641
O        9.66582216       9.09271005       8.79869000      -1.46152678       1.25813259      -3.17284092
O        6.32707998       3.39902997       4.07595001      -2.29114097      -3.38489534       0.50780359
O        4.78829004       9.33831003       5.51010997      -2.75668616      -1.14498085      -3.20551233
O        2.04891997      10.10599997       2.73803001       0.55849367      -1.96060106      -1.12952026
O        1.88494003       7.45656004       2.49865998      -4.13082972       0.17919795      -2.33266730
O        0.18390584       2.58215003       4.80885003       2.34302792      -0.59664988      -0.54704371
O        6.48991997       1.03623004       4.66238003      -1.97291100      -7.37541783      -1.99982347
O        7.89667996       7.37704998       9.41594998       0.94900281      -0.37550248       1.80476221
O        6.87639996       8.82644997       6.34475004       3.86352485       2.49516392      -4.86549060
O        4.09804004       4.77346001       6.24250999       2.46610859      -3.73540379      -0.77241278
O        3.25468999       8.20811997       9.35359997      -2.25064873      -1.89188676      -0.72086843
O        3.92078997       4.80745997       1.29338004      -3.13997935      -1.50461365      -3.31875016
O        7.62625001       3.34770003       1.55909002      -0.35115159      -1.41649229      -2.14209785
O        5.77914004       2.61445002       6.06070999      -0.51554037       0.76278162       2.84577160
O        9.88905003       6.35789001       3.78029001       4.53824653       0.69271685      -3.17537764
O        0.09643043       2.99918004       9.44577996      -1.74151754       6.70035140      -0.77364770
O        5.38901000       2.79168005       0.90568103      -0.34113283      -0.20594809      -0.89532269
O        9.54477998       8.14924997       5.34739002      -3.05991646       0.77409508       0.35335609
O        0.72640589       5.35345997       8.39274999      -1.03780376      -2.11446244      -2.46453775
O        7.41594996       1.56208997       7.05595000      -0.05775064       0.70185454      -1.01996868
O        4.80022001       9.03620003       7.82858996      -2.29001964      -1.54877511      -3.81167840
O        5.18884997       1.32215002       8.49926001      -1.05539644       1.55393911       2.19575692
O        4.97342005       5.50455004       3.72470002       0.72473743       3.31372959       0.62448753
O        7.89466997       6.11803002       3.05347998      -1.17130948       2.62684881      -1.37040121
O        3.50901999       7.91965003       3.90536997       1.02516766       0.26734355       0.37691953
O        1.56974997       5.10134005       2.16019996      -3.62297175      -2.73515686      -3.16502106
O        3.65591003       6.81065001       6.52695004      -1.08160372       1.41940407       1.61686988
O        5.76395000       5.78588001       1.19923004       3.01291444       1.84982662      -1.57215868
O        0.03300584       5.56035005       0.43560582      -3.91401741       1.26888638       0.50103558
O        0.47470580       0.12500588       1.00452002      -1.33750450       0.23271703      -0.10622219
O       10.11979995       8.73355998       3.15607002      -3.15130991       3.21076006      -2.07737300
O        7.84863002       4.16740998       6.14349003       1.44809768       0.41704427      -0.10722580
O        1.35737000       7.43079001       7.07767000      -1.43071897      -1.75638559       0.85821424
O        1.64407003       0.22708196       8.22087999       2.41668595      -0.23961461      -3.25314808
96
Lattice="10.11349664 0.0 0.0 0.0 10.11349664 0.0 0.0 0.0 10.11349664" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.9263097 stress="-0.11033742585241949 -0.016255308485899487 -0.011567080251580713 -0.016255308485899487 -0.09097019936367805 0.02675892179015374 -0.011567080251580713 0.02675892179015374 -0.08794369875378974" free_energy=-2716.9263097 pbc="T T T" config_type=wetmd 
Hf       8.63917001       0.17820335       7.26349003       5.92357518      -1.22153938       1.43737454
Hf       9.42895997       4.07742001       7.63307997      -0.58938546      -4.58218139      -0.37683062
Hf       6.89606002       8.04686995       8.11158004      -1.16208550      -7.43541561       0.38591177
Hf       9.43108997       6.88934000       2.06116005       1.59399433       2.63318816      -1.80607067
Hf       0.15290333       0.76166897       3.14486005       3.10971810       2.52306853      -3.24556572
Hf       6.46598003       1.53686000       2.44307996       1.61520566      -2.78500083      -0.40639624
Hf       4.17185003       2.72129002       4.75751999       3.02935191       0.42828720       6.73175925
Hf       8.71377000       5.72526997       5.22992000      -1.99576529       3.30529260       1.20329312
Hf       3.66038998       9.85098000       3.61248002       0.40686395       1.54301648      -0.61288575
Hf       0.63360338       4.10723005       3.45400001      -0.93877750      -1.23302112       3.68851441
Hf       6.18308005       4.59282999       6.90322998      -1.61315163      -1.51712346      -0.73664789
Hf       6.34883004       7.62085003       1.94582998      -6.36821510       1.19736748       1.12480416
Hf       1.67821998       8.66015997       1.09520997       2.29613520       0.94996191      -0.80067446
Hf       8.39354999       9.53698000       0.31560339       2.22277367       0.27796748      -4.40816381
Hf       8.14406995       9.21990004       4.38890003      -2.88716354       0.50512656      -1.90785184
Hf       3.20580003       5.80991002       2.64126000       0.63461362       3.95523959       0.41413726
Hf       1.50548004       4.84175996      10.09110000       2.08818980      -3.42967344      -1.71517753
Hf       4.62068003       5.67394003       9.73346997       2.03338444       2.92815049      -2.83385124
Hf       0.95575800       7.81395996       4.29706999       0.99610031       1.64535295       4.18590546
Hf       8.25472000       2.36910004       4.98131003      -0.53569733      -2.21715857      -3.23119281
Hf       3.52987995       2.49016001       8.34655004       2.18783938       0.33747563      -3.40731016
Hf       0.71496100       1.40396996       9.65419998       0.59225265       1.20980255      -4.64088823
Hf       5.86819997       0.62650330       6.74539997      -5.90184824      -2.26266827      -0.04770969
Hf       1.36412997       1.65374997       6.10395003       4.36285695      -2.12470785      -1.86557778
Hf       3.40772004       2.56686997       1.78316005      -2.13063486      -0.91209002      -0.91178569
Hf       5.13071995       7.67120998       4.91446002       0.39292927      -2.74813221       3.51427324
Hf       6.63542995       4.73309003       2.62475002       3.06163270      -1.96244554       4.90258207
Hf       4.57228999       9.65240999       9.98350999      -1.04296322      -0.68627548       1.84108969
Hf       2.53002003       8.88136995       6.96233002      -1.10079075       1.25625527       2.73458969
Hf       6.92307003       2.40687000       9.62830002      -2.59276885       1.29386840      -0.76150225
Hf       2.55700001       5.53780002       6.44865996      -1.70152248      -0.06298965       0.39291193
Hf       9.74492998       6.75118003       8.77452996      -2.37140622       9.97476403      -2.26486280
O        5.25982996       9.67836001       1.82632000      -0.20468747      -0.39230767       0.23378893
O        8.75742996       1.27798998       8.86636001       1.52028692       0.66856644       5.04204250
O        4.89013999       1.30081999       3.53079998      -2.10044700       1.56424249      -0.60606171
O        7.04866995       0.84548903       0.54006800      -0.20176993      -2.31134526       2.27340658
O        2.68882003       1.87423997       4.08221998      -2.02153555      -1.79511967      -1.95005770
O        7.11446998       9.83946002       8.59134996       1.56771069       2.20250381       1.64352606
O        2.87683003       5.33884004       8.66174000       1.23342369       0.21253299      -0.73230735
O        3.30652995       1.04029004       6.27362001       0.79390701       0.87283856       1.29097406
O        8.43624998       1.24254996       2.61903003      -0.03190859      -0.33029841       1.11405074
O        1.29917998       9.54127996       5.47080003       1.12727942      -0.61226109       4.28655928
O        9.35350995       0.63827997       4.87406004      -3.17536758      -5.10989229       4.05526157
O        6.22131999       8.89806996       3.87257002       0.25315541      -3.07557284      -0.73630089
O        1.92973000       5.59912999       4.17654997       3.74126870      -0.64723219       3.24625344
O        8.65790001       4.21607999       3.87844000       0.68919380      -1.38742082      -3.18102058
O        8.45884000       6.63490000       7.24910004       1.30988042      -2.44785217       1.94196904
O        2.92512997       0.07600333       1.12810331       1.54757615       3.09532468       2.05909269
O        7.71740004       8.79642002       1.90980995       3.50743461       1.65678996       0.89219222
O        6.08683000       5.96813001       8.13081996      -2.07591591       2.71578348       2.47879573
O        9.95957559       8.27227996       0.65450333      -0.37015238      -2.46130348      -0.12015250
O        2.42728996       3.30878000       6.63509995       0.36068456       1.34688428       1.32813464
O        3.82258002       3.86868998       3.30351997       0.65380702       2.28872107      -4.08454954
O        5.11754004       3.85085999       8.82341001      -1.55465120      -1.16194477       0.23638714
O        2.36465000       2.68725001      10.05110001       0.35560014      -0.75929205      -0.93498446
O        1.02938001       2.51050998       2.28402005       0.43837697      -0.32884626      -1.62367352
O        0.30560337       4.92510002       5.77606996      -0.19909207      -2.13207064       1.49067857
O        6.73551999       6.13323001       5.68473002      -1.14104531       0.40563218      -1.51004718
O        7.53496004       3.82058999       8.50006999       2.97690752       1.79591289      -1.12310121
O        9.87495000       1.98439001       7.06337002      -1.52851488       3.35837040      -0.18541801
O        5.51506003       7.78098996       0.23080334      -1.96677149       0.43296052      -1.88520551
O        3.02505000       7.16157996       1.00650004       2.04191563      -2.50094418      -2.17784637
O        9.67791997       8.83767995       8.44999999      -2.41534098       0.98342624      -0.62787586
O        6.53201004       3.12855001       4.03160000      -2.33403486       1.29483603      -1.89627720
O        4.65393999       9.50399999       5.63123002      -1.60775497      -1.44824618      -1.97640262
O        1.72616999       9.59819002       3.47184001       1.51719647       0.92686064      -4.49013491
O        1.49591995       7.25096001       2.57069995      -2.24728768      -0.06285000      -2.41921308
O        0.36140338       2.21904002       4.52652995      -0.60566012       6.43090849      -1.37766063
O        6.88709997       0.85285701       4.67535997       0.81744141       0.24368710      -0.76926255
O        7.81752001       7.31953002       9.79040997       1.67652127       0.99033645       0.37347551
O        7.11563000       9.17512000       6.41837004       2.45750630      -2.22913062      -2.24216956
O        4.30680999       4.95580996       5.60106005       0.21200208      -1.66373511       1.77344301
O        2.19384002       9.17898002       9.27087995       2.14058362      -2.42636678      -0.04807917
O        3.62010003       4.56898004       0.78655303      -0.91660987      -1.57409051       3.15583757
O        7.26852999       3.11979000       1.36485005      -0.81132258       3.09715884       0.24931522
O        5.26421002       2.45311002       6.73070000      -1.03760452       4.62217607      -2.07888124
O        9.99186000       6.10864997       3.78390995      -1.26794022       1.10547884      -2.12331143
O        0.12810331       3.38879000       9.39163995       0.29369637       0.42430327       0.56232969
O        4.98754996       2.07196005       0.76654803      -0.71991688       0.76837918       1.65354519
O        9.14504995       7.86946000       5.28281996       0.69360256      -1.01910862      -0.28427696
O        0.68759803       5.41507001       8.00572996       0.59280443      -2.79206191       2.09991584
O        7.49176004       1.59957996       6.73852997       0.78159402       1.41322637       1.01887407
O        5.12665999       8.79554995       8.26823001      -2.88415008      -0.43572610      -2.38328500
O        4.87152003       1.07582998       8.58464997      -0.10325187       0.00322511       1.66457122
O        5.32311001       6.36936004       3.51024996      -0.31666785      -2.81104028      -3.50347505
O        7.75815005       6.57423005       2.98810004      -1.07625506      -2.87508825      -0.15649988
O        3.51130004       7.93803001       3.51757001       1.31444087      -1.40139066       2.09485543
O        1.59008996       4.89678001       1.96398997      -0.77829317      -1.00905174      -1.47954072
O        3.66172000       7.24059995       6.47187003       0.03221346       0.23116987      -0.98087072
O        5.93185998       5.67594998       1.23304995      -0.74613624      -0.78042573      -2.49149169
O       10.09689999       5.94323999       0.43780336      -0.98195071      -1.76637641       0.76265658
O        0.26042497       0.32380332       0.94578902      -1.55854097      -0.00314568       2.01464521
O        9.79817996       8.87129003       3.06026004      -2.44544798      -2.01275145       0.89928641
O        7.98829005       3.82686996       6.11762004      -0.07583752       4.61035646       2.68335446
O        1.18991002       7.35774003       7.04799002       2.17024371       0.86556595      -1.49498816
O        1.65373005       0.66490334       7.84868000      -0.93163287       2.35236865       2.47900295
96
Lattice="10.1080092 0.0 0.0 0.0 10.1080092 0.0 0.0 0.0 10.1080092" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.1290158 stress="-0.11658508313941815 -0.01498538373254485 -0.013814280287618087 -0.01498538373254485 -0.0769854061522953 0.02097714958118555 -0.013814280287618087 0.02097714958118555 -0.06146684187716241" free_energy=-2713.1290158 pbc="T T T" config_type=wetmd 
Hf       8.85735998       0.34809083       7.26695995      -2.65058691      -0.46861513      -3.31266845
Hf       9.40085995       3.65923003       7.77450998       2.86103904       3.46305281      -5.66465752
Hf       6.64342001       7.93976997       8.37026998      -1.03669729       0.13940887      -0.82171740
Hf       9.26361997       6.92235002       1.98032002       1.96269048      -0.74993346       0.66396760
Hf       0.48499077       0.79367502       2.95903004      -2.63994696      -1.69705480       0.35978943
Hf       6.36887000       1.22252995       2.55844003      -4.42790905       0.65756103      -2.12665774
Hf       4.50825004       3.13833005       4.73405002      -4.38186606       0.36411394      -2.20888241
Hf       8.40815004       5.70734002       5.27664998       0.08679134       1.72332648      -1.40660159
Hf       3.64134997       9.79541002       3.42066999       1.68892702       1.21008396       3.28639472
Hf       0.79552105       4.17314002       3.62685003      -2.69332130       3.08606454      -1.17237708
Hf       6.10278000       4.38226998       7.20926000       2.99680305       2.76989846      -4.53605447
Hf       6.25496002       7.85252996       1.90368999       0.11373408      -4.04490867      -1.76235345
Hf       1.88605000       8.65207996       1.05155995      -0.54972002      -0.23834040      -0.14982076
Hf       8.78945003       9.61826999       0.36559082      -3.95195526       0.89841775      -2.38053524
Hf       7.93500000       9.22769995       4.12147000       3.31638728      -1.44537774       1.44748086
Hf       3.10780002       6.02348004       2.48664001       2.45572597      -2.05480966       2.03723357
Hf       1.89649996       4.94145000       9.73348997      -3.39306483      -1.44892719       3.97906446
Hf       4.85175001       5.57475003       9.72159002       0.33740628       1.80411684       3.44049864
Hf       0.92504700       7.59602002       4.71564000      -1.04772859       2.32531139      -1.84727227
Hf       8.19431996       2.17547000       4.91347002       2.69715921       2.54730279      -1.63986319
Hf       3.70378997       2.49997005       7.91657997      -7.28204011       1.81425259       3.41165809
Hf       0.83335704       1.81251999       9.88521998      -1.39092064      -2.93317816      -4.60466770
Hf       5.43342995       0.48082203       6.52692995       1.57207791      -3.65281004       0.66131728
Hf       1.56075000       1.83929005       5.79178000      -0.86011144      -3.29345683       1.52685128
Hf       2.77807999       2.51362000       1.66013003       7.37833240       3.04088839       1.51678605
Hf       5.17494996       7.36555003       5.17697005      -3.06110930      -2.80036087       1.22133862
Hf       6.63343997       4.39113005       2.77359001       2.81828330       6.29841219      -3.62421896
Hf       4.66679002      10.05010001       0.09509079      -0.61817761      -7.53649067       0.94109659
Hf       2.63928995       9.19737997       7.36973000      -0.01523086       0.15387639      -1.43733591
Hf       6.58316000       2.16186998       9.52482003       1.13597842      -0.53145605       0.25654113
Hf       2.50308998       5.41340002       6.47296996      -0.00794115       2.94043572       1.57219907
Hf       9.91548003       7.32086000       8.72110998      -0.28006781      -6.52768035      -5.59017994
O        5.01732001       9.38059996       2.14704001      -1.32866641      -0.68732031       0.29521515
O        9.27596003       1.07202998       8.97035004      -0.06437309       4.34636101       5.41261835
O        4.64690999       1.65286995       3.42955999      -0.01777820      -2.77388541       0.10421764
O        6.64714997       0.05843198       1.04527004       2.03010077       0.22394695      -3.30818795
O        2.51062995       1.76774000       3.96266003      -2.59625805       0.03972869      -0.64121466
O        6.98779998       9.99244999       8.83560997      -0.44003744      -0.24576158       1.09978257
O        3.31494001       4.79300003       8.38564001      -0.23019038       1.34168862      -1.42251736
O        3.40262002       1.05615000       6.47807997       2.14369485       1.05229095       0.89479628
O        8.17801999       0.97371302       2.79639004       5.89792614      -1.06477095       1.93209658
O        1.63137002       9.93099997       5.74136004      -1.83773641      -0.85425286      -1.54331086
O        9.20521003       0.47519075       5.06964998       0.87526774      -2.65125755       0.50043755
O        6.18051999       8.33288995       4.00645995       4.25861910       4.11283986      -2.74437984
O        2.27833001       5.13559999       4.49543005      -0.93930021       2.44026600      -0.36951493
O        8.53234998       4.33009001       3.50912003      -1.08123989      -3.31160729      -0.14253291
O        8.28861000       6.58834996       7.52798999       0.42621333       0.19787872       1.20838179
O        2.97028005       0.24539083       1.16772999       0.18553986       1.21460380       1.91915241
O        8.11450995       8.69114004       2.00125998      -2.55348564      -1.66763917       1.60924704
O        5.55217996       6.28243995       7.72073001       0.26902632      -0.66266312       2.29886535
O        0.04729083       8.13799995       0.29191001       0.66779880      -0.23430124       3.65135085
O        2.56896004       3.50120000       6.39942995      -1.61155349      -4.52141549      -0.31566513
O        3.61113996       3.91069000       2.94844998       4.10340225      -0.86648231       4.68307717
O        5.37055005       3.81122002       8.90022997       0.58112053      -3.14020954       1.32811953
O        2.59047999       2.70338999       9.71374003      -0.06096938       1.22701482       1.72609676
O        0.76857602       2.47514003       1.64560998      -0.05804249      -1.79883841       2.12159556
O       10.03920004       4.70377997       5.69953997       1.79180046      -1.53520160       2.42112401
O        6.45092996       5.77392997       5.43803001       1.41730773      -0.18494053       0.48226888
O        7.73220998       3.59088998       8.38325998      -5.34376568       0.73539422       4.72935532
O        9.80949998       2.04491000       6.73073997       1.07577741       1.00354168      -1.59979326
O        5.16100000       7.59975999      10.07439997      -0.50805151       1.49596097       0.16750695
O        2.86150998       6.74014001       0.67329075      -0.51305019       0.04121442      -2.39677712
O        9.32801001       9.14974001       8.51900003       0.13342026      -4.57245340       0.24389936
O        6.37614999       3.11967996       4.19602000      -0.70277423      -0.32789476      -0.37699136
O        4.39095003       9.42434995       5.20687995       1.16090068       0.96311632       1.13563345
O        1.84041001       9.56158003       3.00946001       0.49967697      -0.67722810       0.48623344
O        1.40257998       7.24929004       2.59419003       0.31387073      -2.10133228      -0.35337408
O        0.13859081       2.42319001       4.03515002      -0.80727240      -0.40656829       2.99405815
O        6.85225997       0.82561704       4.85687002      -3.54128249      -2.36998317      -0.67654710
O        7.45696000       7.68242996       0.05859077       3.75650953       0.14436002      -0.39589286
O        6.79556000       8.87497996       6.51401000       0.25232105       0.29116124      -0.78871196
O        4.40153998       4.77301003       5.85159000       0.50293375       1.53924333       0.14592398
O        2.37205996       9.49884002       9.28938003       0.33375475      -3.20276761       0.82000988
O        3.77045998       4.38490999       0.89489501       1.60789335       2.19693014      -3.41518997
O        7.10770998       2.63160999       1.39386000      -0.75126991       2.71812641      -1.26136567
O        5.09304001       2.65434997       6.68090000       4.04845895      -0.52113070      -2.41914950
O        9.91288995       6.03383003       3.86547001       2.56222189       1.92233238      -1.68099047
O        0.13129081       3.54791002       9.37948000       2.18319739      -1.74045615       3.82631684
O        4.78124998       1.58855997       0.91865803       1.66714057       5.05580260       2.75671874
O        9.07193998       7.80914002       5.25661004       0.56143853       0.39058134      -0.46116302
O        0.74936798       5.35187995       8.14400997       1.74571264       1.52332328      -2.64956449
O        7.39526000       1.59087996       7.31963996      -2.42859394      -1.61283276      -1.34483700
O        4.57559000       9.04680004       7.81970996       1.73271713       0.95320963       0.48208323
O        4.70330004       1.24926998       8.93297001       2.42913110       2.56796576      -5.93111477
O        5.44127003       6.40500998       3.12987005      -3.71386415      -3.43403598      -0.94316700
O        7.65200000       6.44464995       3.14251001       1.75460487       0.96695635      -2.01256958
O        3.55316002       7.67582003       3.72005002      -1.16987537       0.39339324      -0.14198985
O        1.85541000       4.42292004       1.90608003      -4.62192521       2.09782907       0.02075696
O        3.36296003       7.28022004       6.25246000      -0.60450359      -0.93689156      -0.06720460
O        6.36894996       5.44030997       0.97653204      -0.68366437      -0.91283422      -0.47180296
O        0.01809081       5.71259002       0.26599085      -0.65497033       2.86793806       1.63255731
O        0.59169082       0.11699081       0.99986203      -3.01441049       2.23899101      -0.30480928
O        9.93047000       8.81567000       2.91253997      -0.79791248      -0.26254964       4.42991175
O        7.78083001       3.53727002       6.08360005      -0.75660941       5.59179004       1.58189686
O        1.19027004       7.80511996       7.08372004      -1.89355740      -1.49066886       0.73957374
O        1.61041005       1.25082005       8.05924997       1.22454423       1.06126982      -1.73690320
96
Lattice="10.09690458 0.0 0.0 0.0 10.09690458 0.0 0.0 0.0 10.09690458" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2716.49675285 stress="-0.09444586483507875 -0.02739351180775887 -0.010149243871677897 -0.02739351180775887 -0.10923679368296522 0.016472936645912144 -0.010149243871677897 0.016472936645912144 -0.09328337865482851" free_energy=-2716.49675285 pbc="T T T" config_type=wetmd 
Hf       8.78251004       0.76509537       7.38024002       0.94251435      -1.74201514       2.01230021
Hf       9.59197999       4.32802997       7.66827997      -1.20623723      -1.19183492      -0.45052072
Hf       6.40184996       7.78673998       8.25299999       1.19776517       1.34001420       2.64582711
Hf       9.69275003       6.70687997       1.83588997      -1.09584137      -0.16609408       0.87084145
Hf       0.23089541       0.66618195       2.83738003       5.07365611      -3.70293174      -1.58447706
Hf       6.30567998       1.37818002       2.45448996      -6.31993848      -3.27988162      -1.05325057
Hf       4.18459001       2.87336004       5.11549998      -0.51051591       5.93160698      -2.46964213
Hf       8.46442998       5.78255995       4.85730001       2.18071596      -1.91049679       1.80358504
Hf       4.03472004       9.81498002       3.96484997      -4.21095140      -2.93657786      -2.19648782
Hf       0.67892101       4.05335004       3.83814997       1.21416310      -0.14054167      -2.20459554
Hf       6.56303998       4.64150998       7.03754996       1.28877392      -0.71347145       4.26587718
Hf       6.14507003       7.57107999       1.98661000      -4.47164354      -2.88772575      -0.38305324
Hf       1.97786002       8.58841997       0.80233699       0.00344830       2.07011868      -2.02359415
Hf       8.41227997       9.61395005       0.38199538       1.16822655       0.36358390      -3.72888831
Hf       7.81376000       9.05975004       3.90954003       0.50709653      -1.81205572       4.15303060
Hf       3.32015998       5.98208004       2.76752005      -0.01700333      -2.13971228      -0.87967139
Hf       1.34128997       4.91647999       0.00939537       3.69968210      -1.05427850      -1.84247453
Hf       4.57466999       5.63876004       9.90428997      -3.11843652       0.09817760      -1.71213472
Hf       0.98055402       7.89423001       4.47872001       2.20133436       0.23661612       1.11740070
Hf       7.85139995       2.10569996       4.67282997       3.75352033       3.63213051       5.12607954
Hf       3.82318000       2.64175997       8.52699999      -3.46118338       1.35378715      -5.27866047
Hf       1.12565997       1.45380997       9.71334004      -2.83070388      -1.98645296      -1.47921730
Hf       5.80730999       0.20099544       6.55819003      -0.00015370       1.00521589       3.38975657
Hf       1.44372004       1.90487000       6.14107004       4.51938189      -4.40363165      -1.53094251
Hf       3.04777003       2.56940000       1.99911996       1.75501857       0.66964517      -0.73979583
Hf       5.02407998       6.92029996       5.29162998      -2.78355105      -0.84449955      -0.39131042
Hf       6.95619002       4.49912999       2.22718995      -2.63036154       9.09057688       5.40527127
Hf       4.57333003       9.98593001      10.02120001       0.05764779       0.31733061       1.22398260
Hf       2.70439995       8.94287998       7.25021995       0.06628766       1.04989057      -1.02770452
Hf       6.79088996       2.50726001       9.56977003       0.19953305      -1.05839017      -2.73380533
Hf       2.16022001       5.48775003       6.65284003       4.59018492      -2.25089998      -2.16974741
Hf       9.76696995       7.48768996       8.26946996      -1.88532577       2.74773097      -0.62101362
O        5.12424995       9.48982001       1.79178003      -1.23176730       0.27034550       5.29703962
O        9.03967002       1.37034997       9.24720997      -0.71954997       1.50715697       3.10249766
O        3.97884004       1.60226002       3.62216002       1.39845144      -1.24179078      -3.26710390
O        6.75019004       0.40092799       0.85389542       2.10553909       1.23014854      -5.09431893
O        2.14247995       2.82360997       4.49987000      -2.24190994       0.35856393       1.26298928
O        7.41632999       9.85692004       8.38277995      -2.38832895       0.10678025      -1.07070757
O        2.83198000       4.88925995       8.45466001       1.94267391       1.12307474       3.38623025
O        3.74812001       1.34818999       6.13201998       1.25272066      -1.70238805       2.00916548
O        8.30960001       0.55515396       2.62399002      -2.50847321       1.62890637       0.94780953
O        2.13701995       9.79237002       4.93070996      -1.67080750      -0.58515102       1.73980523
O        8.30783002       0.25709546       5.46847999      -0.34689715      -0.48133967      -0.54508957
O        6.05122001       8.05915002       3.88150002       6.04717908       0.90188068       1.87703647
O        2.43127000       6.17130997       4.51353000      -2.52133213       0.64638728       0.29152619
O        8.84505996       3.86161003       3.66712002      -3.43748494       0.24022747      -1.72514022
O        8.37330996       6.33569999       7.09950003       0.07087301      -0.54823682       2.02816722
O        2.56935002       0.36940101       0.32799542       3.89017569       1.68977934       0.55030838
O        7.92581000       8.17140004       2.00298001       2.36866021       2.91463036      -3.17977251
O        5.33612996       6.13645999       7.86314003       2.06449247       0.59148776       0.44169909
O        0.34445903       7.47678995       0.25099542       0.43757619      -0.46909867      -2.91129777
O        2.40628996       3.22903996       7.04854004       0.76880462       0.46897565      -1.50695553
O        3.78340001       3.81785004       3.15717999      -0.72722812       2.10258252       2.92206020
O        5.13294995       3.76992004       9.13599005       4.73232150       1.59926144       0.37015106
O        2.51912004       2.88558002       9.87656003       1.36228690      -0.46172135       4.82267525
O        0.83052402       2.36938002       2.12790002       1.69454422       0.53976701      -2.28148592
O        0.38399538       4.92191001       5.73295003       0.91822557      -0.13883166       0.15695619
O        6.60158996       5.60111000       5.46333996      -1.06491798       2.58174991      -3.43361670
O        7.84005002       3.99090998       8.69401996      -0.60330147      -0.06555232      -0.00919592
O        9.90316003       2.47780997       6.72361004      -1.28191164      -2.34503636       2.09646911
O        5.32364999       8.03611000       0.20499543       0.22477243      -0.79857095      -4.50042989
O        3.00194998       6.57797996       0.76431397       0.60660185      -0.48502096      -0.48393239
O       10.05209997       9.33528002       8.39912997      -1.10655650       3.38813721       0.51284087
O        6.25124999       2.91890001       3.71904002       1.51669658       1.41029578       1.24562846
O        4.41719997       9.13515998       5.73178000      -1.12906352      -2.99298139       1.14333038
O        2.19978998       9.85709997       2.57469997      -0.12790332       1.63937270       0.29349858
O        1.54211003       7.67182004       2.27427000      -2.83332430      -5.60138441       7.34967070
O        9.80933000       1.79193996       4.20430997      -0.04464831       1.61389653       3.88350312
O        5.99233001       0.31237904       4.54333000       2.94701374       2.74557215      -2.41939034
O        8.14898996       8.02186003       9.38674001      -2.10268299      -3.58436087       0.75367901
O        6.58206002       8.38925004       6.47356999      -0.24633074      -0.65298454      -1.45494640
O        4.12403999       4.94611996       5.65278999      -0.82715378       2.06461735      -0.34366757
O        2.76611001       8.44721001       9.12592000       0.81246076      -0.55753805      -0.87433794
O        4.28085996       4.34082002       1.15596997      -1.49625457       0.63374307      -0.95626482
O        6.79202000       2.97801001       1.40048004       2.76079657      -4.43531641      -5.05130537
O        5.41103001       3.35388001       6.54729002      -0.70581618      -3.67547061       0.56464979
O        0.09779539       6.00278001       3.59141999       1.12459411      -0.84962955      -0.75938807
O        0.72049542       3.21911996       8.86270995      -3.61093922       3.42635169       0.04957853
O        4.84751995       1.79405001       1.15408003      -2.18978389      -0.47533677      -0.94742245
O        9.17801003       7.50620001       4.87281997      -3.20325984       0.96679015       4.14045540
O        0.81111605       6.04423002       7.97887004      -0.21259099      -3.92448953       2.17815077
O        7.24600995       1.98049996       7.08164002      -0.03950653      -1.58630021      -1.62464820
O        4.67941002       9.52716998       8.05010996       1.05896450      -3.29551107      -0.36060397
O        5.32611000       1.41722000       8.69670998       0.93809738      -0.48594542       0.93231564
O        5.30984005       5.77066005       3.04322996       1.76469422       0.25517464      -0.07583157
O        7.84791995       6.24627999       2.99698997      -0.56775762      -2.35302055      -1.59938068
O        4.11471004       7.77466004       3.56072005      -4.60428361      -1.23788762      -1.06320249
O        1.59723004       4.75194003       1.97452996       0.26383319      -0.28112503       1.00679044
O        3.12053004       7.07798999       6.87579998       2.36434551       1.53260327      -1.15527693
O        6.24725999       5.84928000       0.70788297       3.99118844      -0.55471083       1.51540216
O        9.60033003       5.09422004       0.42569539      -1.81148730       1.07623551       1.28564098
O        0.27079545       9.85123003       0.80229004      -1.24527645       2.20005489       1.45462569
O        9.67557004       8.80164004       3.44637997       3.16684872       3.62479716      -3.71814336
O        8.49405995       3.87469996       6.04574001      -5.35862859       1.54241704      -1.13854373
O        0.80806800       8.25944999       6.62547005       1.09335128      -1.46339104      -2.21788668
O        2.13791999       0.67603804       8.09008997      -1.35872885       3.02342416      -1.35602403
96
Lattice="10.09186745 0.0 0.0 0.0 10.09186745 0.0 0.0 0.0 10.09186745" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.10399353 stress="-0.14919614158434236 -0.009979918232745192 -0.00410740122191652 -0.009979918232745192 -0.15312360633342728 0.011539198437915442 -0.00410740122191652 0.011539198437915442 -0.11782290499017624" free_energy=-2713.10399353 pbc="T T T" config_type=wetmd 
Hf       8.58686998       0.75376299       7.31559996       5.64697341      -3.03457572       4.00061705
Hf       9.77395001       4.44871003       7.59686001      -4.71302574      -0.51420779       0.86462734
Hf       6.29428996       7.74349999       8.16640999       3.83164082       3.12487019      -1.12501644
Hf       9.08447998       7.02507003       1.66868998       6.86932936      -6.40568981       4.49899314
Hf       0.39233255       0.82416497       3.12856005       0.48788958      -5.01337856       0.50124128
Hf       6.12889000       1.67326997       2.30239003      -1.26032482      -5.17326509       2.98113829
Hf       4.22466996       3.00590995       5.27512003      -1.09247912      -2.23710659      -6.48689364
Hf       8.50438996       5.49238997       5.01549998       0.78901881       6.66348826      -2.10260497
Hf       3.85243002       9.55843001       3.62331001      -1.76947350       0.52427725      -2.22546626
Hf       0.86828298       3.73721995       3.76961999      -0.05893982       1.91509892      -0.25837182
Hf       6.30228998       4.47060999       7.16146001       4.45211816       1.30570250      -0.11656584
Hf       5.71109002       7.57521002       2.12144002       2.30773202       1.33020675       2.16817643
Hf       1.87650000       8.41301001       0.59672304      -2.82675958      -2.48985587       2.17359844
Hf       8.61141996       9.51098995       0.03993251      -2.68887752      -1.42181448       2.06648670
Hf       7.83087003       9.06286997       4.45220000       2.30316135      -1.84757303      -1.18674849
Hf       3.29494002       5.57419999       2.87873002      -0.58413995       9.61542835       2.76152398
Hf       1.24209998       4.60531997       0.14383252      -2.46922786       5.27222243       1.00785540
Hf       4.42213996       5.93898003       9.81682995       3.91096727      -0.53522402      -1.74649642
Hf       0.80373197       7.49296998       4.29938995      -0.26826484       5.63415777       0.88204655
Hf       7.93207995       2.24588001       4.85026997       0.00964641       1.49248921      -0.68258894
Hf       3.91501998       2.91798001       8.49442999      -2.58451619      -1.20247767       0.69456516
Hf       0.67026096       1.56420000       9.47095996      -0.19903713      -0.83939646      -0.45446783
Hf       5.66016000       0.32053255       6.72990996      -0.18356899      -0.28286727       2.53266192
Hf       1.78817002       1.59689997       6.24363999      -4.55152067      -0.48146495      -0.94328079
Hf       3.26955000       2.77494999       1.72418001      -7.40923388      -9.68659713       3.86064832
Hf       5.26065001       7.03913002       5.19958998      -4.32528231       3.56920588      -1.52105541
Hf       6.80296004       4.66592002       2.53277000       0.08909244       4.09474111       0.11306232
Hf       5.10310002      10.07749996      10.06570005      -6.95081017      -4.90933491      -0.94416662
Hf       2.80763998       8.95434000       7.05134996       4.79559937      -3.71685744       3.83339765
Hf       7.10008995       2.49383003       9.55502996       0.33179992       2.20390081      -3.42956379
Hf       2.78744998       5.50020995       6.45324999      -5.19771159       4.18041996       2.97918090
Hf       9.96572002       7.61869003       7.85086999      -0.62417871      -0.57054082       2.08023068
O        5.15949004       9.54071000       2.06016997      -0.77925007       2.09382904      -0.09904409
O        8.73603999       1.49293002       9.54697998      -0.06029355       0.18697612       0.63192299
O        4.23409002       1.76981998       3.32951002       0.60249362      -1.12909805      -0.74734412
O        6.73012996       0.42490203       0.54843255       7.04525511       3.27151758       3.82515139
O        2.09249997       2.11362003       4.43146999       0.49318573      -1.34808178      -1.15754440
O        7.19006995       9.93285999       8.34719005      -2.24590252      -1.56792721      -1.18464781
O        3.00598998       5.11726002       8.72314995      -0.49191050      -1.59199706      -0.04383542
O        3.91508003       1.10999996       6.08095000      -1.12037494      -0.56376529      -1.06309130
O        7.86003996       0.90020800       3.14794996       0.99502146       1.56394316      -0.29485630
O        1.39985000       9.26198998       6.05527003      -4.07895767       5.32554052      -3.78928540
O        8.88306003       0.19023251       5.59492001       1.09250810       0.74377225      -1.71276225
O        6.13222002       8.44108004       3.87666998      -1.46415957       0.76724487      -1.53332814
O        2.25928998       6.41681996       4.80510998       4.65557143      -3.81388028      -0.92639518
O        8.24988002       3.97988001       3.52093004       4.39560219      -1.51356641       2.30913374
O        8.54815001       5.98666996       7.49136003       2.72598303       0.28855251      -3.65603714
O        3.17143999       9.62832002       0.40303255       1.88347266       3.55255002       0.63782045
O        7.72889998       8.05055999       1.33622996      -6.14067757       6.30092171      -1.61066330
O        6.11462999       5.92719999       8.28442004      -1.61725469       2.04507485       2.15711058
O       10.04110001       8.02667002       0.20233256       0.24911830      -1.20579445       0.31125211
O        2.76188002       3.45105001       6.64223999      -1.40985558      -0.88278166       0.78198996
O        2.91833000       3.94132000       3.83250000       1.57772698       0.86256337       1.65414989
O        5.26572996       4.10395004       9.10187998       0.05875193      -1.62283744       1.62658823
O        2.04877998       2.91071003       9.89043004       6.93686858      -1.65987938       0.90177928
O        0.90882605       2.31813001       2.06489004       0.97745019       2.35114789       0.53570442
O        0.39575097       4.80424995       5.51268996       0.29261343      -2.29326654       1.89969716
O        6.62217998       5.99879998       5.59013001       4.40931612      -4.66686790       3.14863271
O        7.84709997       4.19626005       8.57723003      -1.30878362      -4.27175482       1.34638226
O        0.30903256       2.35948002       7.48586995      -1.74415318      -1.36856569      -1.18724130
O        5.60243997       7.99018004       9.97914997      -1.81847571      -0.83628261       0.33936291
O        3.07164999       6.74793000       0.76844797       1.09728431      -0.41076111      -0.01617385
O        9.64148002       9.74356996       8.59422998       4.74196376       0.06699536      -4.09540245
O        6.15599999       3.07946998       3.91099999      -1.05564405       0.26424203       0.53015567
O        4.21657003       8.76161995       5.22911999      -1.20106750       3.36183093       6.66147554
O        1.85127003       9.39349004       3.33607004       2.24189710       3.76621631       0.37773281
O        1.47902998       7.27495002       2.44508005       0.00064878       0.33826173      -2.36589648
O       10.02119996       2.18933003       4.83489996      -2.19603653      -0.06937660      -1.79381051
O        6.59967996       0.80650299       5.18265996      -0.92884926       0.43447359      -1.74683998
O        8.27686003       7.76159995       8.84811997      -4.46102793       1.41354997       0.67599791
O        6.69750003       8.50393996       6.03024997      -3.06939105       0.97173899       5.71777588
O        4.45882995       4.96638004       5.92643998       3.36073156      -1.03742508      -2.19378128
O        1.83677003       8.38529997       8.61800995      -0.27286293      -0.35230992       1.54268739
O        3.92300003       4.30309003       1.53600998       7.53842924       8.01020217      -3.82908876
O        6.79719002       3.08732004       1.28094005       0.87857047       1.72775101      -0.12793079
O        5.13685005       2.89302000       6.93859999       1.54676317      -0.84610721       0.45117353
O        9.98412001       6.09470996       3.59213997      -2.86476812      -3.77226073      -0.95788917
O       10.04376638       3.44011002       9.63173996      -1.90724519      -0.16654278      -0.95902827
O        4.61170005       1.88575000       0.81687995      -0.34260143      -0.11011335       1.86519849
O        8.68475999       7.46885002       5.47106000       3.60852395       1.72523636      -0.85644077
O        0.51443254       5.74790001       8.70143004       1.97434057       0.64978715       1.55741451
O        7.36654997       2.01241000       7.29793001      -4.35740358       4.31717555      -1.22523343
O        4.56885997       9.47830996       8.20619001       0.29429033      -1.64831549      -2.70635816
O        5.30730996       1.53811000       9.01269996       0.98600719       2.98044947      -6.07440624
O        5.31079004       5.97117995       3.53802001      -0.52506274      -5.02281481      -2.70763589
O        7.47361005       6.66274999       3.26204003       2.47449140      -2.21009371      -0.86320903
O        3.81260004       7.52644995       3.48779995       0.58717145       1.32267021      -3.77212896
O        1.77974997       4.84300999       2.10023004      -5.36280401      -3.14019961      -2.34679090
O        4.17971998       7.02202996       7.14398998      -1.15959258       1.06779657      -0.32145470
O        6.27825004       6.02877000       1.21009998      -2.31531320      -3.53437546      -3.77954628
O        9.02069999       5.16486003       1.21231000       0.07863839       0.26337763      -0.31670470
O        0.39993253       0.20203253       0.94362402      -0.13541020       0.44514151      -0.14867659
O        9.69579001       9.04585003       3.20800999      -3.16733892      -0.94533211       0.89881202
O        7.97082001       4.07060005       6.11692004       0.06707714      -5.49653860      -0.31118371
O        1.24337004       7.11466997       6.66127002       1.87276851      -2.12628002      -1.28284369
O        2.33745997       1.17854998       7.96304998       1.79433573      -1.81931905       4.64266461
96
Lattice="10.08800786 0.0 0.0 0.0 10.08800786 0.0 0.0 0.0 10.08800786" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.98413481 stress="-0.08989041896522473 -0.019400663314185343 -0.015797485596414466 -0.019400663314185343 -0.11350053088354242 0.0177323383272277 -0.015797485596414466 0.0177323383272277 -0.111248573382004" free_energy=-2707.98413481 pbc="T T T" config_type=wetmd 
Hf       8.82526004      10.05320000       7.25297995      -1.84314839       2.10149932      -0.29143175
Hf       9.66289003       3.62722000       7.67559999      -2.14000953       2.88442201       1.59438888
Hf       6.43803002       8.04519999       7.89017001      -1.14801297      -2.64295649       4.49472040
Hf       9.18610001       7.05841002       2.10952996      -1.77256029      -3.64838665       1.50418743
Hf       0.10859216       0.42304404       3.14075003      -0.92905555       2.48654242      -0.39805653
Hf       6.31752998       1.10165000       2.55300998       2.22363301       6.21098054      -0.73819338
Hf       4.25618005       2.98661001       4.49680002      -0.35519471       3.28159799       2.57694541
Hf       8.60805998       6.06126997       5.32464999       0.64592592      -0.12023184      -1.73865363
Hf       3.93307003       9.82645003       3.75967998      -1.44032941      -0.16606257      -2.15473925
Hf       0.87978404       4.01511005       4.11545002      -3.90808166       3.44815637      -2.51688852
Hf       6.44855000       4.49549998       7.22336005      -2.02199795       2.20163350       1.53923644
Hf       5.81216003       7.96896996       1.73387998       1.49870747      -3.99157812       1.85649400
Hf       1.68262998       8.46147003       0.82884202      -1.79731243      -1.14348501       0.30836069
Hf       8.35545001       9.60232002       0.12449217       4.91333121      -3.68006215      -1.23577789
Hf       7.60044000       9.17777004       4.53404000       6.01810325      -2.11022200       1.15317395
Hf       3.20835996       6.14195002       2.27306998       2.49212265      -0.69250172       3.98208129
Hf       1.15527997       5.12058997       0.38349219       2.58210149      -2.07823453       0.52202181
Hf       4.81663002       5.50581003       9.88074005       0.03708820      -0.22111828      -2.65212445
Hf       1.22531001       8.09348997       4.55217995      -1.77465051      -2.91535530      -1.69264692
Hf       7.83705997       2.42015999       5.06922002      -1.88007370      -1.07999114      -2.93281337
Hf       3.58711996       2.78299003       8.29401001       2.55299211       5.23565693       3.25016693
Hf       1.05953005       1.02434005       9.56092004      -1.85186108       1.28223689      -4.15730813
Hf       5.35611005       0.78187105       6.48679999       2.48049116       0.96935975       2.83816115
Hf       1.59280000       1.54414998       6.01164998      -1.44835448       1.55991273      -0.61969021
Hf       2.96108997       2.62305001       1.81939996       0.04509934       2.49399362      -1.75265318
Hf       5.04551996       7.13267996       5.21117998      -0.11964118      -1.64314768      -1.57728041
Hf       6.96195001       4.92482996       2.51477996      -0.40164190      -2.36042864       2.23016023
Hf       4.63573005       9.95808996      10.01660000       1.05183342       2.90580727      -2.91099540
Hf       2.83854005       8.71969004       7.29987002       1.78898845      -1.17303651       4.51827848
Hf       6.75232998       2.39727999       9.80110996       2.82273785      -0.50778232      -2.36666372
Hf       2.93253001       5.23144002       6.36568004      -3.88601965       5.12537239       4.34952176
Hf       0.22299219       7.44551997       7.90445997      -6.06772290      -4.29079747       2.45633757
O        5.19045003       9.85279002       1.87291997      -2.76615083      -0.82095896       1.33183610
O        8.50694001       1.24524997       9.06194004       2.14494513       0.68868708       3.11086190
O        4.34813002       1.72500001       3.04058004      -1.70747982      -3.98048025       0.79083014
O        6.80555996       0.44090002       0.46694201      -3.48852946       6.85065484       8.23590146
O        1.90390004       2.48044997       4.09554002       2.56089056      -6.53895167       0.41391612
O        6.96156999       9.62068998       8.98550996      -2.25078438      -3.52168314      -7.54465982
O        3.57471999       4.85485005       8.15758998      -0.42528485      -1.15222632      -0.04250786
O        3.53082000       1.11667004       5.41712998       2.43093367       0.09789888      -1.86208943
O        8.11792999       0.60158796       3.36050003       0.95746595       1.48850352      -3.82917220
O        1.35303004       9.74379000       6.14794996       1.63168307      -3.03134644      -0.78057825
O        9.33456996       0.10789215       5.30251004       0.00797144       3.91272030      -1.38078076
O        5.92007004       8.96588001       3.80436995      -6.36437837      -1.74190212      -0.15409742
O        3.22481995       6.81180000       4.47521995      -3.45706942       1.47247484      -1.82605345
O        7.95429998       4.47768002       4.34899002       0.74584613       0.61473842      -4.90403531
O        9.02181004       5.74706000       7.18384996       1.44896798      -0.44729616      -0.10864709
O        2.65069004       9.64348000       9.76586488       1.36834100       3.49727210      -1.34781797
O        7.70349999       8.52934003       1.72821002       0.07832130       0.91270439      -0.72077567
O        6.01161003       6.15337005       8.38980997       0.81081256      -1.21445645       0.86341313
O        9.94036997       7.54062003       0.40429215      -0.39760634       0.52450549      -0.40353844
O        2.81974003       3.28881999       6.35612004       2.84226991      -2.99412408       1.04727098
O        2.97998996       4.23385004       3.38041002       3.72279659       2.51615704       2.89732736
O        5.57062003       3.72429004       8.80605005      -3.04694082       0.28257511       2.72989980
O        2.94233001       3.69798999       0.05069214       0.05969845      -0.30379922       0.15743338
O        1.61963995       1.36449002       1.20039001       5.30355749       6.59148071       2.60161554
O        1.09546999       4.58561000       6.03279999      -4.10924412      -0.93368349      -0.91364106
O        6.85875998       6.51861999       6.13217000      -3.91347853       0.98177392      -0.05810824
O        7.81385998       3.57196999       8.48882003       1.89038706       1.01775715       1.29232331
O        0.08649216       1.51343996       7.46578002       1.64419366       1.90600325      -2.00490727
O        5.14361998       8.07545998       9.91771997       0.84408884      -2.65783937       2.53802108
O        3.09303002       6.48502995       0.18782004      -0.95142262      -2.19013331       3.20903236
O        0.02963161       9.33553004       8.73443004       0.63037656       2.72742134      -0.77685761
O        6.02749996       3.15039003       3.65179005       1.14050887       0.49842868      -1.38619491
O        3.73042001       8.96606996       5.62166999       2.97760943      -0.86735718      -3.17381577
O        1.94407997       9.61776001       2.98055004       0.80165103       0.62620090       4.06852799
O        1.32742002       7.07444996       2.15605998       1.28095235      -3.52454996       1.14529860
O        9.75733002       2.35403996       4.55595004       1.41686158       1.15674685      -0.52976213
O        6.39309995       1.01907996       4.71108999      -1.82335843      -2.84452406      -0.54496217
O        8.26954003       7.86275998       8.50915998       1.99548557       0.19448467      -1.07656043
O        6.72308000       9.28615005       6.43389001      -0.17743590       0.27522801      -2.79129058
O        4.44900001       5.18763003       5.45011000       7.18197585      -2.09743473      -2.23016371
O        1.68557003       7.71188999       9.04085005       2.04279472      -0.41214410      -3.20175939
O        4.69235999       4.70160000       1.60022003      -0.24737978       0.37237039      -0.11263247
O        7.23477998       3.09898003       1.48172004      -0.83605147      -1.35847768      -0.20650595
O        5.64930004       2.77874005       5.94753000      -2.49896266       0.93736870       3.46171374
O        0.15679216       6.14047001       3.91945001       1.10931047       1.50961578       2.71200810
O        0.94299217       3.20028995       9.00086996      -0.14489931      -1.30615090       1.26749314
O        4.43361005       1.70048999       0.76123603       0.48205899       1.21974005      -2.43237379
O        9.02357998       8.22333998       5.65012998       0.87873358      -4.93379226       2.05319491
O        0.16328197       5.50803000       9.04352004      -0.91893479      -0.03481654      -2.56686658
O        7.60568001       1.55884003       6.85032005       0.28529146      -1.91995762      -0.78992082
O        4.67220001       9.35063996       8.15969000      -2.09504565       0.04548769      -5.82559982
O        5.54165000       1.46077996       8.39619003      -3.26723939      -0.14438294      -0.67712440
O        5.47660000       6.54343004       3.14518996      -3.31884065      -0.32935963       1.68555098
O        7.68962999       6.97063003       3.66356003       0.78219640       1.44652899       0.54034615
O        3.48606002       8.19723999       2.11066001       2.24313591      -0.70335898       0.11487164
O        1.42209002       3.94494997       2.12576005      -3.98932557       1.56313356      -3.92538770
O        3.93254001       6.99339998       7.31129005      -0.37152270       2.28858255      -3.08238977
O        6.66640003       6.23525996       1.11777003       0.04022204       0.24779288      -2.92126779
O        8.93098004       5.06923000       2.22971001       1.08612594       0.41979568      -2.89872585
O        0.33019210       0.05219212       1.12248002      -6.75784435      -5.29577481      -0.79845914
O        9.72971995       8.63085000       3.07055000       1.58345295       2.75678509       3.80424039
O        7.77290004       3.85918002       6.18450003       4.50410245       1.17913477       4.21709211
O        1.38929996       7.23319999       6.24399002       1.23921033      -0.35673506       2.49061464
O        2.65766005       1.24922999       7.72346003      -1.23750433      -2.88484946       1.61107625
96
Lattice="10.0868017 0.0 0.0 0.0 10.0868017 0.0 0.0 0.0 10.0868017" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.09421041 stress="-0.05074573427454173 -0.020282917325165854 -0.01720651195511441 -0.020282917325165854 -0.12626669871701576 0.014748434100980238 -0.01720651195511441 0.014748434100980238 -0.12479005510027226" free_energy=-2715.09421041 pbc="T T T" config_type=wetmd 
Hf       8.84110005       9.95943999       7.10010002       1.56185863       1.58813248       0.00993686
Hf       9.60873995       3.48528997       7.79273003       2.26738220       1.90202470      -0.02608512
Hf       6.40647000       7.97691997       7.94734002      -0.73326782      -1.60970318      -1.89685411
Hf       9.31913002       7.06984002       2.20695005       1.34075382       1.17424851       2.37092411
Hf      10.07589999       0.59909832       2.96021999       2.38651193       1.47189822       3.03481970
Hf       6.29699996       1.21343004       2.59936002      -1.69093236       1.19516214      -1.67182215
Hf       4.25657000       3.11074998       4.51343999       0.65406556      -1.23618176       3.65196935
Hf       8.63755000       6.08077999       5.41819997       0.56837235      -0.10733452      -1.62248823
Hf       3.97502003       9.96526996       3.88757996      -4.28756279      -1.70611416      -8.20051904
Hf       0.84941704       4.20320002       4.04696999       0.05551687      -0.17323525      -0.79477877
Hf       6.40864996       4.54597002       7.24427996       0.38085425       0.40824647      -0.24234092
Hf       5.81086000       7.91873002       1.66465999       0.44585745       0.84350979       4.33281479
Hf       1.59337000       8.53349002       0.91234103       2.76641115      -3.85934168      -0.68196420
Hf       8.33494999       9.44453005       0.10059830       0.51072476       4.89919210      -0.03435685
Hf       7.60007998       9.30429002       4.44494001       3.03354674      -5.61404362      -5.05969162
Hf       3.51417998       6.01632997       2.38223002      -5.13106361       1.91557005       3.54389962
Hf       1.16290999       5.03634997       0.39959833       0.76927977       2.02948329       0.54963552
Hf       4.79618998       5.48484004       9.91038001      -1.63256226      -1.81620530      -0.06589329
Hf       1.22767997       8.16513999       4.69356000       0.52417409      -2.56273226       4.18222755
Hf       7.73029000       2.27480003       5.08862997       6.32748315       3.80889819      -2.01180310
Hf       3.72052003       2.92951002       8.47781995      -4.00887768      -2.52004742       0.01935708
Hf       1.12052000       0.89115602       9.54110996      -1.63608094       6.26084347      -4.35358752
Hf       5.50195997       0.77694004       6.39243997       2.19848627       0.26993244       5.52279778
Hf       1.53068003       1.61818000       5.89383000       2.56651597      -1.12903242       0.82996727
Hf       2.90009005       2.79306999       1.78209003       1.56666364      -2.02338875      -1.53891448
Hf       4.91292000       7.11309999       4.99488999       2.57117201       0.14817105       0.42134779
Hf       6.97390001       4.81070005       2.52035000      -1.14641898      -2.27307707      -2.83977701
Hf       4.64501001       9.99584003       9.87717002      -1.90985026       4.22762526      -1.59027690
Hf       2.97365995       8.69434999       7.29234004      -4.57628196      -2.36529478       2.50301206
Hf       6.71154996       2.33285996       9.73389003       2.44870394      -1.14977760       0.05608813
Hf       2.84270996       5.32094001       6.32108997      -0.66388922       1.43261852       1.74174864
Hf      10.03739997       7.24979996       8.14697003       3.19423812      -1.31360149       1.08113558
O        4.78453004       9.78696002       1.64118003       0.32857474       1.92741993      -0.47046615
O        9.12952004       1.39407003       9.60632003      -1.78996370       1.47027883      -0.73676121
O        4.31151997       1.57058997       3.03067005       0.68775784       4.63282952      -1.79983028
O        6.71963998       0.62695202       0.84879105       1.78670433      -2.72270214      -6.29263035
O        2.32587001       2.21537999       3.96678002      -2.07378887       2.55015140      -0.23132124
O        7.06417002       9.86112000       8.25491001       0.37979340       0.18983704       2.67701278
O        3.66979996       4.82549002       8.11080996      -0.05956200       2.88366551      -2.29900265
O        3.92734002       1.00218003       5.39738001      -1.78879754       3.22456308       0.66330762
O        8.23431003       1.06924002       2.87650004      -0.17131992      -0.01312915       0.84955914
O        1.43565005       9.46874997       6.40608005      -0.61811819       2.28994170      -2.55549909
O        8.99647997       0.47109832       4.99975001       1.29225233      -1.26004738       1.75753656
O        5.75591003       9.00256997       3.50824995       1.57572705      -1.30715818      -0.48373078
O        2.71074000       6.86987997       4.37317000       2.51913088      -0.70950150      -0.03766240
O        7.95768000       4.58399999       4.08416003       1.54490489       1.15816481       0.37120443
O        8.75130996       6.01602998       7.31028002      -1.06250797      -0.63632941       1.77654101
O        2.55303003       9.65704998       9.63344001       3.93406907      -2.70281085       3.01161952
O        7.91143998       8.65064005       1.86381995      -2.29972048      -1.75181876      -1.63839849
O        5.91294005       6.08517995       8.47428997       1.67450220       0.50708039      -1.40896446
O        0.05959827       7.45389005       0.35999826      -2.58782631       0.68069107      -0.47338631
O        2.92282005       2.99506001       6.28931997       0.50376725       2.85282463      -0.93575901
O        3.08155000       4.58664999       3.79718003      -1.41968952      -1.49395676       0.53441949
O        5.54948000       3.75634997       9.26960998      -0.35662159       3.30884641      -1.22459768
O        2.95805002       3.78549003       0.06409830      -1.97852830      -1.73722956       1.97912384
O        1.70708003       1.21952005       1.26371002       1.19687049       1.57409396       2.96084609
O        0.56378100       4.53008997       5.97241001       2.05462407       0.22900617       0.49956001
O        6.44270997       6.79282003       6.21760997       3.07159115      -3.51330419       0.43881820
O        7.91628003       3.68554002       8.65206995      -2.75624721      -0.79237959       0.92800962
O        9.97848004       1.77939998       6.89926000      -1.05890646      -2.54440183       0.68354262
O        5.14750996       7.99051002       9.90400999       0.44037173       0.82368945      -2.44607814
O        2.89603999       5.81922004       0.56279835       4.97077761       2.47490869      -2.92361437
O        0.00759829       9.54725000       8.77245997      -1.01019683      -2.74505102      -2.18902249
O        6.32538997       2.82422005       3.83052004      -2.73447295       3.53900621       0.34150157
O        4.09737999       8.82034000       5.23583998      -1.44190378      -1.94081889       4.19002109
O        1.85459002       9.82787996       3.80229999       1.20915141       0.65732826      -0.80191681
O        1.54819001       6.62649997       1.86698005      -3.38944543       2.16796056       2.15912207
O        9.96399005       2.53986000       4.50433998       0.08511599      -0.23673679      -1.69961043
O        6.47521005       0.76940499       4.59968002      -2.67723431       0.87969271      -0.25838081
O        8.26062004       8.02207999       8.94872995      -1.77158402      -3.49256132      -2.69977365
O        6.72236997       8.90096996       5.98654999       0.38650423       1.17648811       3.59005663
O        5.09922000       4.80077998       5.52903002      -2.23631688       2.05363689      -1.07242027
O        1.93762004       7.51909003       9.00353003      -0.26239821       0.91845768       0.35556868
O        4.69277001       4.50333997       1.70146995       1.13121062      -0.76309165       1.14895654
O        6.94423997       2.83653997       1.60544996       0.20678235       3.50242290      -1.83448231
O        5.42034998       2.84856999       6.54472001       1.59717875       0.11539250      -1.81088991
O        0.40299829       6.32471002       4.15374998      -3.51303005      -2.03946001      -0.63408143
O        1.67380004       2.94857004       8.40333003      -4.38750692      -0.04630504       1.01021507
O        4.44946001       1.98211998       0.29729829      -1.49345625      -1.66731582       2.44164597
O        9.54419996       7.92314995       6.13754004      -1.80913525       2.55762188       0.15075106
O        0.30979826       4.99316999       8.85161998      -1.26214649       2.01098504      -1.75876317
O        7.47098002       1.21584996       6.62933002       0.55529835       1.73707997       2.15095402
O        4.70325998       9.41353996       7.36624997       2.17731188      -1.76078865       4.72348525
O        5.15188995       1.63871996       8.33799005       3.31854242      -5.50256410       0.35051445
O        5.18110002       6.47345000       3.23271000       4.19120928      -1.24822773      -2.88999768
O        7.91048002       7.29321002       3.80480000      -0.93207786      -1.88580264       1.00754501
O        3.63662004       8.08050003       2.12430001      -1.60132160      -2.19641358      -0.45999674
O        1.06244000       3.97298996       1.96663997       1.26930549      -2.86048341       1.98199570
O        4.01507996       6.97545005       6.62797002      -1.46226697      -1.25260226       3.88961426
O        6.50792003       6.16095997       0.91565595      -0.37913508       0.07901660       1.39750280
O        9.02118002       5.33701000       1.67937996      -2.20882582      -2.25713660       0.04956958
O        9.82976003       9.99741004       1.25965997       3.21145357      -2.51096712      -1.79745002
O        9.88153004       8.68488000       3.51920997      -1.34283634       1.82767663      -1.87139868
O        8.32929997       3.90507996       6.23251000      -3.05535123      -0.22051264       0.62133492
O        1.65594005       7.06690002       6.72185998      -0.48207250      -1.80291487      -0.75505228
O        2.46971002       0.93593204       8.03266004       1.45204467      -0.50268048      -3.42104486
96
Lattice="10.08034737 0.0 0.0 0.0 10.08034737 0.0 0.0 0.0 10.08034737" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.17826713 stress="-0.10599609062776309 -0.01298733413648873 -0.028341159701436084 -0.01298733413648873 -0.1491668184501822 0.015028823212996919 -0.028341159701436084 0.015028823212996919 -0.15253723550027226" free_energy=-2715.17826713 pbc="T T T" config_type=wetmd 
Hf       8.82701998      10.07840005       6.80335003      -0.34540159      -3.00001496       3.16709018
Hf       9.65025000       3.69366004       7.54081997       4.55166992      -1.27059396       0.82625019
Hf       6.13900997       7.90157998       8.06211002      -0.78563676       0.79197011       2.70706916
Hf       9.45151000       7.11523003       2.45946998      -0.38702832       3.64629556      -0.41297989
Hf       0.19005265       0.94354198       2.45572997      -1.02130910      -0.86280579       2.21822855
Hf       5.94966002       1.68954001       2.15009999       4.09593388       0.18953583      -1.03973186
Hf       4.34858998       3.26928003       4.92214995       0.75276403       2.22117395      -3.82258058
Hf       8.44021004       5.77556002       5.57016004      -1.08039479       5.53879396       2.10747416
Hf       3.85865002       9.88225000       3.99453996      -0.09666340      -1.48848137      -1.85052461
Hf       0.42661804       4.50924995       3.87976996       2.25620572      -1.62579496      -1.79653546
Hf       6.37357996       4.39110002       7.40528003       2.41361775       0.70397993      -3.31261532
Hf       5.60030996       8.02819005       1.79316003       1.25553911      -3.35291639      -1.79616873
Hf       2.38376002       7.92092003       0.85671905      -3.92727961       2.42645957      -6.72677215
Hf       8.66693005       9.44505999       0.11385258      -0.71019147      -2.35048857      -1.85132440
Hf       7.67701000       9.33979001       3.84305996       1.57456509      -1.80494966      -2.01326718
Hf       3.08146996       5.86003001       3.09330005       8.17349596       1.69273239      -1.54128620
Hf       1.23533004       5.14792000       0.74148203      -0.16424573       4.23645376      -8.09326946
Hf       4.75466004       5.19930003       9.84532004      -0.21153104       0.96634888      -0.77609717
Hf       0.85158996       8.10892002       5.09276003       0.08905253       1.53737899       0.68147562
Hf       8.26675004       2.22588999       4.66051998      -3.16624872       2.78122954       0.99072961
Hf       3.39889001       2.93949996       8.22635002       2.39252115      -4.23666479       8.50356693
Hf       0.99586302       0.89227495       9.37472003       2.57281127      -0.64733223      -3.43827770
Hf       5.67865996       0.61916800       6.39231005       1.59786667       1.29583760       3.05470908
Hf       1.82263003       1.66899999       5.50735998      -2.67290910      -0.77953774       0.19368329
Hf       2.89897000       2.63761996       1.75370999       3.14224221      -1.49575020       0.03852152
Hf       5.39169999       7.51676998       5.38397996      -1.41278109      -5.02207846      -6.76462604
Hf       7.07572998       4.84037001       2.48431996      -1.66342176      -3.58643301      -0.16812326
Hf       4.57786002       0.19345265       9.92921998      -1.64632950       0.77702524      -7.99534487
Hf       2.86245999       8.65721996       7.45091003       0.95164341      -1.36584677       3.24594149
Hf       7.30985996       1.90514997       9.07515005      -3.07112015       3.56412516       2.73265242
Hf       2.24767997       5.15864004       6.67512004       0.55971258       8.06227959      -0.01628333
Hf       9.72036002       6.99112996       8.50892998       2.93265073       2.34640398      -0.59450800
O        4.86388998       9.99850997       1.59616000       2.36956162      -1.68985658       5.53565738
O        9.02351004       1.26254002       8.95689003       4.39134631      -2.42980394       0.15916587
O        4.28165002       1.74138999       3.02548996      -2.70494569      -0.75088574       1.87528340
O        7.17167997       0.53709704       0.49675266      -2.55610409       1.33275666       0.38441929
O        2.37572004       3.13635997       4.31840005      -0.52015315      -1.13090073       0.15387597
O        7.33531002       9.36287996       8.05678003       2.60889642       2.23234232       0.86981922
O        3.42678002       4.97923002       8.28881995       0.29995670       0.35807871       0.70019779
O        3.87007005       1.27887996       5.40961005      -0.69040590      -0.23910494       0.09837607
O        8.28486997       1.17650002       2.78710002       0.29420453       0.97455934      -1.69111167
O        1.81237005       9.55672000       5.93620004       0.29814742       3.53513384       2.42816974
O        8.81301001       0.45465260       4.90575004       2.88231313      -1.43227858       0.95299682
O        5.64058004       8.55332998       3.62868000      -0.70648882       2.58369506       0.47705890
O        2.58585002       8.19822999       4.19787004       2.08037159      -0.58346463      -0.68851888
O        8.48204005       4.71236996       4.04237998      -0.23573865      -3.19706391      -5.02885542
O        8.82761996       5.61543996       7.41327001      -0.28935001       0.37438798       1.57168568
O        2.63668995       9.78911999       0.18655265       1.44371305       1.72303639      -0.71370681
O        7.82069003       8.58427997       1.82984000      -0.00097237      -1.18328003      -0.50933015
O        6.04230003       6.03279003       8.41936005      -0.68246814      -2.47140198       2.54699050
O        0.45155259       7.36247000       0.44655263      -3.84103811      -1.91707999       1.90875251
O        2.66156996       3.40067000       6.71303001      -3.30848581      -5.90841266      -6.94570454
O        2.30433001       5.49282997       4.70590997      -3.14231437       0.54891571       0.56127243
O        5.78227999       3.66485000       9.01612004      -2.17936850      -1.09591461       0.61570152
O        2.67204999       3.39992002      10.04230001       1.98324428       3.02705452       1.53021729
O        1.35889998       1.66543003       1.00851003      -1.13780301       2.92190337       1.76916747
O        0.33115262       4.39145999       5.74256997       1.08581959       0.03400692       3.25581998
O        6.64729002       6.40278998       6.08740999       2.05219036      -2.52196614       2.45338450
O        8.11694005       3.65016001       8.44773995      -4.49945517      -0.72980127       3.84455862
O        0.05735264       1.66224001       6.61417003       0.77544531       0.57948298      -1.01029602
O        4.73176001       8.01546996       9.80486004       2.95322846       0.20251338       1.09167066
O        3.27601995       5.94973996       0.82513802      -1.91328639      -1.71592495      -0.36376498
O        0.13005261       9.03026004       8.68642000      -0.35145725       3.73813744      -1.62453820
O        6.42661005       3.28560001       3.96969997      -0.64479942       0.76378228      -2.06059487
O        4.67445999       9.14735003       5.82313997      -4.70754874       3.65929764      -3.51594073
O        1.75457004       0.67675259       3.48981001       3.38860992      -0.29722906       2.29625616
O        1.60696997       6.68293997       2.21019005      -4.82148961      -0.95040391       3.34809204
O        0.02795260       2.48578997       3.95180997       0.08637387       1.50305920      -0.10322279
O        6.36240005       0.66068703       3.88277995      -3.04917163       2.64562766       2.09539046
O        8.20300001       7.70150998       9.52148001      -2.34367149      -2.32896835      -0.12806082
O        7.14221995       9.13793005       5.70993999      -3.16354477      -0.69887863       1.55259702
O        4.16784996       4.94484999       5.95326002       2.33173075       0.25851509      -1.33774452
O        2.15394000       7.53843002       9.08519995       2.48275661       0.56778624      -3.37362572
O        3.89925003       4.06597998       2.63106995       1.73262426       2.25791021       0.89066230
O        6.94088003       3.13149005       1.18740000       1.25689170       3.13267068       1.84669244
O        5.44487000       2.80912004       6.44428997      -0.58750068      -0.28571074       1.50639295
O        9.97344004       6.59802998       4.68076001       1.70873849      -4.46174309      -4.80022909
O        1.27322005       2.71836002       8.56067997      -2.05477101      -0.56438257      -1.07834343
O        4.68881995       2.18966999       0.44102397      -1.08366180      -2.38059264       1.22179339
O        9.07437003       7.93576002       6.54639995       0.84611269       1.70233070      -0.38824204
O        0.44155268       5.12219999       8.94614005       0.70796090      -0.73966061       0.09277603
O        7.47423998       1.54067001       6.64837003       1.46167151      -0.54592105      -0.55372351
O        4.86404996       9.41929996       7.93163000      -2.06556496      -1.16882185       0.83874222
O        5.83910996       1.11177996       8.32343002      -3.02965751       2.14941892       0.68056787
O        5.08243000       6.37139998       3.54396002       0.00788288      -1.66897012       0.36931277
O        7.96805997       7.29905998       3.89911002      -1.80868672      -2.74297448      -1.37952326
O        3.74587997       7.89258004       2.00217996       3.11404639       0.40744140       5.85255431
O        1.49819002       3.98558004       2.04124000      -0.99817325      -2.09990605       6.23935511
O        4.31990998       7.22681997       7.04616997      -1.55066605       0.30429515      -0.24988253
O        5.99573003       5.84904001       1.14097002       1.91340210       1.23369495       1.65339333
O        9.51897000       5.22769002       1.86193995      -1.84109391      -0.40531111       0.55919513
O        0.35105263       9.88464005       0.92818296      -3.17728980      -2.69475146       0.29446209
O        9.78326996       8.92773001       3.44072003       2.26262146      -0.03869516      -0.36467706
O        8.08380998       3.82291005       6.18792002      -1.66806847      -0.71211715      -2.13285917
O        1.21584997       7.10036998       7.01770004       2.65061772      -0.59433636      -3.07409397
O        2.95741001       0.88511498       7.98696002      -1.06508465      -0.26365482       0.53703695
96
Lattice="10.06996534 0.0 0.0 0.0 10.06996534 0.0 0.0 0.0 10.06996534" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.58709713 stress="-0.06569988318606229 -0.019266756030047797 -0.0025425981986717055 -0.019266756030047797 -0.14853799194196807 0.024963580600763688 -0.0025425981986717055 0.024963580600763688 -0.10886879298170322" free_energy=-2713.58709713 pbc="T T T" config_type=wetmd 
Hf       8.64191999       0.02963470       6.76313000       2.88493002      -3.41369838       3.44472925
Hf       9.98637003       3.77067002       7.47742004      -3.14155905       4.72223225       3.65629283
Hf       6.28024999       7.47988003       8.40981001       1.56703162       7.20834168       2.88799280
Hf       9.47915997       6.76470998       2.01334003      -0.72202961       6.84357187      -1.96151764
Hf      10.00560003       0.58970805       2.76375002       0.65423056      -0.61575767       0.98180050
Hf       6.36399998       1.74982001       2.13789996      -1.14386902      -2.78165004       0.83944694
Hf       4.30107000       3.34604003       4.80255005       1.97638464      -0.72347554      -3.61789492
Hf       8.98719997       6.04778001       5.41106003      -7.36278769       2.95147603       0.27450701
Hf       3.78201001       9.93428998       3.53884996       2.22197072      -3.19805295      -1.52803304
Hf       0.70433799       4.15180995       3.77481996       1.02579780       0.76551366       0.40046575
Hf       6.03896003       4.62756003       7.14546000       4.18634244       0.26586607       3.15105536
Hf       5.85605995       7.49185996       2.13923000       0.85766315       3.24367525      -1.10804561
Hf       2.28287997       8.23120004       0.70702898      -0.61110591       0.82086825       1.54023898
Hf       8.25012000       9.36529998       9.87505995      -3.32322478      -3.35363025      -0.27624648
Hf       7.19473003       9.39307999       3.98273997      -1.43401291      -1.70959276      -2.21142063
Hf       3.19165004       6.40841004       3.10723996       1.09102412       1.74022379      -4.96920998
Hf       1.35353999       4.78343000       0.25913465      -3.21117867      -0.77253522       1.15302223
Hf       4.95744001       4.61754998       0.49683467       4.92634210       1.78784129       1.59842781
Hf       0.83071202       8.34504996       4.65450001       0.04962950       0.75058327       0.19037250
Hf       7.90601005       2.63524004       5.23817000      -2.17970888       3.02221794      -1.25278048
Hf       3.59129001       2.89907998       8.40371003       2.47030384      -4.35589587      -3.71713697
Hf       0.83506799       0.85317399       9.78462995      -4.59625771      -1.45567680       0.30007830
Hf       5.32944004       0.38239999       6.33215996      -0.31985511       3.39582361       2.74911406
Hf       1.51575001       1.68151997       5.91915997       1.81548078      -0.24068845      -4.66439409
Hf       3.00838996       2.55603997       1.83668001       2.69772499      -1.69291726       3.38511866
Hf       5.13654995       7.18022001       5.71577003       3.70995741       2.73877625      -4.94262460
Hf       6.77404001       4.78028998       3.02688003       0.66933029       3.36044732      -0.49925711
Hf       4.86852000       0.04213465       9.91501002       1.18675938      -1.78670872       0.67178804
Hf       2.72296002       9.00246000       7.16666000      -1.87197075      -0.54954661      -1.25268330
Hf       7.00604002       1.95564004       8.55205995      -0.89821480      -3.03351754       4.17757710
Hf       2.87604997       5.55753996       6.52067998      -6.04954446      -1.73633743      -1.52729211
Hf       0.26513463       7.28739002       8.05727996      -4.69102528       2.90064143       0.44120485
O        5.82308998       9.86430996       2.48352000       0.23315736      -0.87154163      -0.93710209
O        8.78489004       0.98232099       8.92795001       0.57610087       4.26113181      -2.77220075
O        4.50165999       1.86354003       3.02869000      -4.41674744       0.16740284       2.04007783
O        6.76041001       0.66925604       0.33193466       0.05144035       2.48309608       0.18439290
O        2.43011002       3.05027004       4.33386999      -1.95747571      -1.62510957       0.69059218
O        6.78098002       9.78936002       8.14458998       0.72766733      -0.08978231       1.56663834
O        4.17174003       4.63842995       7.61680004      -4.88336276      -2.37212798       2.96627019
O        3.53771004       1.74890002       6.44312000      -2.34821690      -1.63680495      -1.42357722
O        8.12742995       1.12873003       3.32567000      -1.75293977       1.03172020      -0.04276681
O        0.95620695       9.87133004       6.17189001       1.49311989       0.75867128       0.51795274
O        9.17883997       9.32109001       4.38921996       0.73216757       2.07237044      -0.58823429
O        5.35167996       8.33769003       4.17106000       1.65017346       1.33698863      -2.61253070
O        2.65549004       8.07155997       4.08093996       1.62105011      -1.85936448       0.12598587
O        8.77454003       4.51931999       4.07702002       0.75135233      -2.63435634      -2.75107082
O        9.10367996       5.59305995       7.29617999      -0.17643232      -0.10778451       3.67398096
O        2.89606000       0.07503463       1.14439003      -2.19835279       0.39794707      -2.50226331
O        8.02719996       8.35545999       1.95060999       0.46369313      -0.36262397      -1.11645244
O        5.83449995       5.88202999       8.97886002      -1.93128004      -5.47875508       2.05422947
O        0.34433461       8.05509004       0.11703465      -2.29230366      -0.42433688       1.83904492
O        1.80053004       3.39731005       7.14109004       1.81405596       0.39254570       0.59749407
O        2.77605995       5.28403003       4.47246998      -1.16867169      -1.95318154       4.36011192
O        5.60333000       3.27933003       9.06320001      -0.71609338       4.76918655       0.67982029
O        3.07528001       3.47339005       0.10163465      -0.81505403       3.65798183      -1.63892488
O        1.24682998       2.07809001       1.10340004      -1.95912530      -0.28521568       1.88287245
O        0.48223463       5.11609997       5.79392001       5.30873720      -4.89769041      -2.01902566
O        6.67631995       6.57674995       6.80189997      -0.06644663       1.60765272      -2.85379941
O        7.64868004       3.38395002       7.50377998       3.51336741       2.89461579      -0.46558035
O        9.65490000       2.10349995       6.53407998      -0.97147607      -1.81707575      -0.51234423
O        6.02775004       8.43979001       0.23163468      -0.69218803      -0.91450607      -1.11301534
O        4.27230998       6.33417002       1.41879004      -1.90579525      -0.50827842      -4.67923289
O        9.85594132       9.30913998       8.27201995       1.10019185       1.34568753       0.04977992
O        6.39718998       3.06067000       3.84619003       0.93099623       1.28893818       0.74800386
O        4.01139003       9.13108004       5.55179001      -1.16669266       2.26656952       2.53940675
O        1.89992997       0.61903471       3.99134999       0.87910392       0.55077315       0.63861736
O        1.64464003       6.55480004       1.53964997      -0.55695288      -0.51067455      -0.02196608
O        0.00973464       2.22963000       4.18164001       0.19139142       1.66751013      -0.00577589
O        5.84516002       1.01872996       4.45768999      -0.20377810      -2.88763398       3.78059169
O        8.21043003       7.77647001       8.64827998      -0.41968156      -3.00911607       0.72843035
O        6.94612000       9.46270998       5.99946995       1.25088462      -5.39815286      -3.54876631
O        4.90272999       5.35331995       5.55014004      -2.66207105      -4.76966365       0.40236019
O        2.08392002       8.22626999       8.74450998       1.14663173       0.02751732       1.39691455
O        4.36336996       4.19419998       2.42818998      -0.26982568      -1.32805219       0.00639510
O        6.51206996       3.50219005       1.34936005       0.95514957       0.85581400      -0.22125802
O        5.40546002       2.92971000       6.32297998       0.71391043       0.12287997      -0.51138923
O        0.20993461       6.51897000       3.72441001       1.36078794      -0.02652552       2.46279305
O       10.00763276       3.66026000       9.47761000       1.59279268      -0.34540506      -1.39910674
O        4.60637000       1.63777997       0.83433499      -0.36113153       2.94748220       0.33603178
O        9.40936997       7.91008002       6.35688998      -0.64026399      -0.22222867      -2.65623253
O        1.36902005       5.86214000       8.69675005       2.69087584      -3.32833753       0.24563273
O        7.09034003       1.41080003       6.68292998       3.05165574       1.09788414      -2.63748537
O        4.39116004       9.03715002       8.01405000       2.81640973       1.11903849       1.54225471
O        4.97417005       1.40953997       8.50865004      -1.16318808      -2.89440294      -3.21222121
O        5.23139996       6.09709001       3.52183997      -0.13038974      -0.14947699       0.53090216
O        7.45567999       7.07450995       3.91175004       1.49655430      -1.23058405       0.06831904
O        3.92971002       8.44438997       2.06109996      -0.13485110      -1.06382248       1.12734799
O        1.98786000       4.38134998       2.12681001      -1.87345378      -1.13182647       1.68536148
O        3.94334002       6.85956996       7.19244002       0.46990575       4.33354958       1.53256282
O        6.59525996       5.89090002       1.21981005       0.75971078      -1.11349938       2.13693818
O        9.22355001       5.07601002       1.47922998       1.42284008      -2.48226234      -0.62121547
O        9.10400996       0.46723461       0.97720303       5.33446293       2.06611310       4.71590862
O        1.14713470       8.96039997       2.60636996      -3.43955543      -0.16485005      -1.68929622
O        7.26197001       4.76796002       5.60265995       1.04165468      -2.22765924      -2.14625566
O        1.69301997       7.30542996       6.27503002       0.47309721       0.57191175       1.55503024
O        2.24709001       1.08427002       8.67114998       2.22414819       0.93131113      -3.02465278
96
Lattice="10.05461386 0.0 0.0 0.0 10.05461386 0.0 0.0 0.0 10.05461386" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.53361439 stress="-0.09592177157301335 -0.011615125759797881 -0.007721173901428584 -0.011615125759797881 -0.1394483905641073 0.038869384505750997 -0.007721173901428584 0.038869384505750997 -0.12768816384166778" free_energy=-2712.53361439 pbc="T T T" config_type=wetmd 
Hf       9.31854997       9.92354000       6.75584004      -4.40879273       3.14858718       3.39491684
Hf       9.69920005       3.84153002       7.67965997       1.95706882       0.15486323       2.65567204
Hf       6.49191005       8.15979000       7.72004996       0.24005077      -7.46995153       0.46881259
Hf       9.10611005       6.86895998       2.25800003      -0.42156653       1.35671513       0.11260642
Hf       9.92782005       0.65618904       3.00511002      -4.59306154       2.73911440      -0.59669614
Hf       6.15811004       1.87188003       2.70136003       2.44754447      -2.50739648      -2.17967929
Hf       4.04180999       3.08383001       4.41643997      -0.54705988       0.34535609       2.76388403
Hf       8.67168005       6.33713998       5.73997002      -0.65239279      -0.49093790      -2.37156601
Hf       3.78980004       9.55543003       3.53181996       2.46168061       1.37194912       1.75209661
Hf       0.49626397       4.58627999       3.89120001       2.23799421      -3.56063314       0.42019018
Hf       5.85951998       4.80305003       7.07196002       1.48507397      -0.77032390       1.40580581
Hf       5.77672003       7.69204997       1.31097998      -3.10249467      -2.31529136       4.48343177
Hf       1.60235997       8.73755999       1.22407996      -0.31544967      -3.69297900      -2.71707932
Hf       8.00088005       9.42740996       0.41428619       4.42507167      -0.93168191      -2.72075189
Hf       7.22661999       8.95473000       4.01164001       0.37293169       6.46059812       1.32878249
Hf       3.49207005       5.45568003       2.45447995      -2.02337537       3.85387596      -3.09091721
Hf       1.02535997       4.80986997       0.38168611       1.28293929      -3.86536168       2.59177510
Hf       6.37601001       4.54276001       0.56929002      -2.00961030      -1.16476628      -4.42235301
Hf       1.29442998       8.30638004       4.75520998      -1.23508005       0.16356944       0.28878753
Hf       8.16924999       2.62554996       5.44360002       0.89857893      -1.09377608      -1.05865161
Hf       3.88566998       2.85554995       8.08879005      -0.93204830      -2.18028958       1.55876324
Hf       1.11081996       1.28823001       9.27058996      -6.27080799      -1.23351746       3.59941414
Hf       5.39323002       0.39208610       6.28972996       0.77464660       2.47051101       0.73554804
Hf       1.77112003       1.64834002       5.90301001      -1.41564597       2.17878148      -1.55947502
Hf       2.99611999       2.23841997       1.41138998      -1.61964295       3.21362764       0.13422141
Hf       5.05581005       6.91501996       4.96723001      -1.35011362       3.73001083       0.21984210
Hf       6.63781003       4.84125002       3.55162996       4.49309412      -2.66141000       1.62287810
Hf       4.77727000       0.26588612       0.17678615      -1.43349181       0.32603542      -1.40175648
Hf       2.79284003       8.80699997       7.45532997       0.22654304       0.21578888       1.47306888
Hf       7.25575001       1.59175004       8.43398998       1.39440180       4.59080697       0.53519086
Hf       2.23040997       5.71740998       6.64650004      -1.62857454      -2.20752367      -0.88017036
Hf       9.81733000       7.25901997       8.54334004       1.42121387       4.51284671       2.09565474
O        5.86768996      10.05310004       1.71530003       0.30774624       0.87044492      -0.41152570
O        9.26083005       1.65554003       8.40399999       3.58345381       1.89500763       0.10487891
O        3.81438005       1.46118002       3.01853001       1.60218997       0.77468984       1.65345479
O        8.14875999       1.15564001       0.19658610      -4.37261880       2.95042476      -0.15005114
O        1.99070998       2.87278999       4.20766004       1.85044002       0.19021409       5.04322433
O        7.37827001       9.78046999       8.13111002      -0.82521271       3.13652894       0.93381140
O        3.64119998       4.36891000       6.93874000       1.75416611       1.47885275      -0.08335612
O        3.74948998       1.50831002       6.17326003      -2.19070621       3.20677535      -0.94083661
O        7.93125999       0.54213302       2.91932999      -0.69299632       1.29534080       0.46287112
O        1.15257999       9.91542000       6.57860998       4.97892556      -1.60607632      -0.79372157
O        9.33209001       9.42510002       4.81467005       0.02776395      -0.20973154      -2.45429890
O        5.35184000       8.49902001       3.57824996       1.22896033      -3.70742018      -3.03618095
O        3.18590002       7.68753002       4.11872999      -3.36435810      -0.08808553      -0.99602723
O        8.57511996       5.54182002       3.66194004       1.53267534      -1.85744175      -1.14732775
O        9.02847999       5.84456002       7.55588999      -1.51827771      -2.24518896       0.73676393
O        2.40300003       0.38228617       0.82808613       4.28148338       2.59163307      -1.13830381
O        7.50021005       8.32276001       2.05955996       1.74657748      -0.61742850       0.06016726
O        5.46474004       6.38919000       8.41253002       1.34730764      -0.45700395       1.11246665
O       10.02370004       7.67074998       0.63318619      -2.96125005      -2.02710406      -0.26796691
O        1.63597003       3.11828003       7.41629002       0.29984497      -0.56406441       0.65447607
O        2.47145003       5.44815003       4.38268000       0.94119591      -1.87521473       1.40312409
O        6.13150995       3.73133004       8.87395002      -0.53586420      -0.59480263      -1.36538844
O        2.78814995       3.27885995       9.80964998       0.97257384       1.26878074      -2.80080330
O        1.10129000       2.32575003       1.00048998      -2.38518419       1.76274938      -0.80704247
O        0.18818617       4.76827001       5.90653998       0.67211492      -1.28843014       0.05725837
O        6.50036004       6.51567996       6.32187999       0.53645511      -1.19665688       1.73043283
O        7.94513999       3.33062995       7.28445000      -1.04794885      -0.64030472       1.57141693
O        9.90576003       1.97107000       6.29510998      -0.22316136       0.07423268      -2.39246974
O        6.03017996       8.71483003       9.85305998      -0.73597924       1.19491047      -1.13084791
O        4.54663998       5.08340001       0.65310297      -1.27820175       1.83229920       2.48968217
O        9.59711998       9.42066995       8.66125000       1.66768988       0.67720590       0.54253265
O        6.58924002       2.73100999       4.43698999      -1.57252187       0.60713707      -4.89484468
O        3.84350997       9.29643002       5.57941000      -3.41642440      -0.07329975       0.61783051
O        1.38820002       0.65118616       4.02177003       5.62686303      -3.39521604       2.62488989
O        2.26577999       6.87031001       1.26581998       1.53905374      -3.73168568       1.13082656
O        9.62631999       2.62595003       3.68429999      -1.31945602       1.39008863       0.91261632
O        5.60246996       0.51027497       4.38797998      -0.06895187       1.94489124      -3.43613943
O        8.05885003       7.91455003       9.02394003      -1.54627168      -4.16663151       2.55130306
O        6.12836004       8.58191004       5.64113005      -0.30591108       2.74862108       4.82246306
O        5.08548996       4.79979002       5.03647996       0.10626616       1.24155194       0.06507048
O        1.50634997       8.68609997       9.14734996       4.74139904      -0.21692173      -0.69519840
O        5.12878996       3.66293001       2.77835002      -3.08791033       0.47398034       1.28367086
O        7.32768997       3.56449002       1.82191996       0.71614636      -1.90724399       3.53630142
O        5.74859999       2.82189997       6.46508001      -2.37499750      -0.73851989       1.53798011
O        0.41678617       6.60835997       4.58757000      -1.22858068       1.69571128      -0.77661770
O        9.30518004       4.53836996       9.66909996       0.37063268      -1.16179559       0.41841018
O        5.14988001       2.31030996       0.84908610      -1.48847193      -3.07797954      -0.93906688
O        8.71345999       8.12108004       6.67549996      -1.21905889      -2.90812369       0.06162342
O        1.25379999       5.59000998       8.82012999       1.95299130       2.52121008      -5.41444780
O        7.46871005       0.78641499       6.21207003       0.86529914       2.23865029      -1.40004140
O        4.85473004       9.21458003       7.80226996      -3.87159973      -1.12296532       1.52988130
O        5.17689998       1.32859998       8.41130999       1.43543186      -0.36989518       1.83292311
O        5.24151998       6.06421000       3.06621000      -0.76087302       3.35444188      -0.26728637
O        7.22388996       7.17916000       4.43206997       1.67573494      -4.38280373      -3.05499628
O        3.84543996       8.75474001       1.71789995      -0.30990449      -0.55300208      -2.57526660
O        2.42075004       3.91197003       2.38788000      -0.15645029       0.30402668      -2.05536980
O        3.60131997       7.04054005       6.83780998       0.46847223      -0.16982452      -1.09934959
O        7.06625995       6.12272996       1.45457002       1.89694660       0.92067317       0.27290127
O        0.31348617       5.41588005       2.12057005       0.13376486      -0.18293107      -0.96208813
O        0.07368614       0.22452797       1.16488996      -0.28497695      -2.47650268      -1.43103988
O        0.43478614       8.43799996       2.94226999       0.11396006      -0.02717038      -1.02058019
O        7.65804004       4.55799003       5.47460000      -1.50799326       1.35607223      -0.63055549
O        1.16588004       7.45092997       6.77533000       0.77375585       0.83368992       0.27277204
O        2.73205003       1.07863997       8.44162003       2.74420600      -1.88056732      -2.10123451
96
Lattice="10.04220892 0.0 0.0 0.0 10.04220892 0.0 0.0 0.0 10.04220892" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.61765944 stress="-0.11543610607527846 0.015973464933735724 0.0017323886667464222 0.015973464933735724 -0.11852760358915855 0.027528332986145647 0.0017323886667464222 0.027528332986145647 -0.12453177981736782" free_energy=-2712.61765944 pbc="T T T" config_type=wetmd 
Hf       9.16051995       9.86325997       7.03427000      -2.07376396       2.17199659      -0.63787288
Hf       9.75312998       3.98490004       8.02615996      -1.11161461      -1.61903635      -2.58555520
Hf       6.56862000       7.68305002       8.06828000      -1.45956287       2.63977822      -1.48255771
Hf       8.80257997       6.78813004       2.62625003       1.82055989       1.25338284       1.14736302
Hf       9.94823995       0.82094104       2.94011997       3.87048902      -2.74311969      -1.43803724
Hf       6.26907005       1.61275003       1.95687996      -1.27634401       4.59729072       3.51871710
Hf       4.08475996       3.35396000       4.79360997       0.47582444      -2.74290916      -1.48344735
Hf       8.55456995       6.55054001       5.88266001       0.98167787      -2.21248392      -6.23993272
Hf       3.97667999       9.86963004       3.20120003      -1.85592753      -1.31422899      -0.04680682
Hf       0.58289108       4.36623997       4.02948001      -1.60743325       3.73970569      -1.27309654
Hf       6.24572000       4.62594997       6.83210999      -1.83609950      -0.88197958      -3.79331214
Hf       5.68462996       7.50354001       1.75005997       0.84479508       0.12747731       1.09341428
Hf       1.73454003       8.00812998       1.04339997       0.34178557       0.24229836       1.07652152
Hf       8.32188002       9.46155002       0.20729108      -0.20467994      -0.91301621       3.74508135
Hf       7.45491001       9.43750004       4.36188004      -3.21464515      -3.63417951       1.47643160
Hf       3.27379998       5.88709003       2.62392997       2.79051914      -2.75859940       0.90557023
Hf       0.90701502       4.90923003       0.67819104       1.25227198      -1.30425526      -2.07530964
Hf       7.05624998       5.01903998       0.00089105      -2.09666175       0.70012882       3.84766320
Hf       1.11765999       8.23826999       4.59394002       0.53148206       0.68991939       1.58262186
Hf       8.25960005       2.46656002       4.94389002      -2.75312790       3.06736349       1.70167818
Hf       3.95287995       2.64112003       8.14223002      -0.01501626       0.75256176       1.53623347
Hf       1.23717995       1.28671004       9.34613000      -1.67852919       0.38185550      -0.53221316
Hf       5.29553001       0.58569105       6.27549003       0.16639770      -0.93554703      -2.30588213
Hf       1.54618003       1.34348005       5.83782998       3.53975612       4.23003489       0.59249024
Hf       2.91958004       2.68820001       1.63835997       4.31436906      -1.51523023      -2.36512124
Hf       4.59846996       7.38742998       4.98439999       2.71012975      -3.25216793       4.08792359
Hf       6.48645997       4.87535997       3.44428003       2.90825257      -1.82373992      -1.87762860
Hf       4.49656002       9.98639000       9.73285004       0.81986544       0.23709424       4.98878755
Hf       2.96464997       8.64680001       7.48658997      -1.37164528      -3.14015339      -1.21634711
Hf       7.22128003       2.12713999       8.74796000      -0.21807434      -3.34837671       1.37941278
Hf       2.13474998       5.19390999       6.41936998       1.54272471       1.93538980       1.24637021
Hf       9.81969998       7.26308996       8.63087999       1.04478500      -1.12103447      -0.71771187
O        5.14845001       0.12429111       1.71864000      -0.16527727       0.64329250       1.09042475
O        9.24509001       1.78362997       8.57300001       2.76284611       1.93536158      -0.54220999
O        3.63449995       1.69405005       3.32982004      -0.88202890       1.54615367      -1.55752175
O        7.59762004       1.30596005       0.74709104       0.23204867       0.55153923      -2.64900065
O        2.04802004       3.38256001       4.97063001       2.83180606      -0.37292540      -0.38836281
O        7.65400002       0.08069106       8.67097000      -1.31175649      -1.07214751      -3.63726970
O        3.70309999       4.03084997       6.62251995      -0.54213026       1.92947073       3.70317199
O        3.46074001       1.45009999       5.62631997       3.34293403      -0.53372030       1.46841495
O        8.21363997       1.12419998       3.38016002      -1.97476336      -0.92860648       2.07400787
O        1.33460003       9.61412000       6.50936996      -2.71527796      -1.51637362       2.44550858
O        9.17196997       8.67321995       4.89938998       1.90135906       1.33058658       1.80411027
O        5.19848000       8.49594002       3.52948004       1.12020813       0.74860115      -0.30015379
O        2.65532001       8.18160000       3.30519995       0.58675563      -2.86809050      -2.04338842
O        8.46394996       4.88970005       3.30850997       4.50852077      -0.36645115      -2.03497872
O        8.70493003       5.73522000       7.67508002       2.35505597      -3.09575125       0.53611177
O        2.55368000       0.48743597       0.52732804      -0.78139727      -0.70943370       2.08033491
O        7.44125000       9.14709000       2.57498003       1.89520115      -2.30122689      -5.82615778
O        6.60391003       5.81010997       8.28948998      -2.48407182       0.79840159       2.25416342
O        9.74462001       7.26439997       0.70414202       2.80694663       1.39919918      -3.09324716
O        1.92347003       2.46982003       7.65752001      -3.53421141       0.94387572       0.79046201
O        2.83704001       5.73832997       4.67685995      -1.28503808       0.29640094      -1.89356729
O        5.71236001       3.62158005       8.69886996       1.60168178      -0.14317068       0.59108502
O        3.15700005       3.32689996       9.75138996       0.01606713       1.66702113      -1.44305996
O        1.16370001       2.88213997       0.45024003      -2.35700021      -0.33683680       1.14806187
O        0.30869108       3.98223001       5.93056998      -2.77277454       2.94341185       4.27583089
O        6.18839004       6.75924001       6.12375005       3.05981159      -5.59755972       4.13537201
O        7.78148998       3.21631004       7.28771999       1.65464608       1.67678324      -0.78936956
O        9.70396001       1.50619999       5.90998998      -2.38040157      -1.66046191       0.86014240
O        6.04932001       8.64814998       0.42769105       4.06009541       4.11292242      -8.11198469
O        5.13199997       5.89929995       0.88944798       0.09365020      -0.50398244      -0.84779433
O        9.85947004       9.51844004       8.78035004       2.89831863      -1.98832142       1.65962578
O        6.68445999       2.70074996       3.79763001      -1.51342267       2.32887950      -0.00906391
O        3.36512995       8.89122004       5.54546001       0.60325013       0.94118027      -0.87908982
O        1.43976997       0.29029104       4.26392000      -0.83987193      -0.80724080      -4.21713500
O        2.81791000       5.78624004       0.81223595      -3.82075979       1.16324973      -1.54152564
O        9.96158997       2.63798003       3.68100000      -0.92702005      -0.83870452      -0.43334064
O        5.92528005       0.43879111       4.34016005      -5.99698974       4.21142565      -1.39439716
O        8.01518001       7.57649003       9.50552004      -1.42034092       0.82014314      -2.41645870
O        6.07944000       8.65532996       5.90631995      -0.34694519       6.00102926       1.32740531
O        5.32004997       5.03730997       4.91625998      -2.38998482      -3.95617893       4.76521871
O        1.75395996       7.80593000       8.77121996       1.03360148       1.78415908       3.85553347
O        4.31441996       3.83793000       2.81176999      -1.09698367       3.23362940      -1.06287342
O        6.71275000       3.99632004       1.59714996      -0.16116209      -2.91093966      -1.52761672
O        5.47361995       2.66872997       6.23611995       0.88351100      -0.50108881       0.17653985
O        0.20269104       6.48200997       4.31525999      -1.46542927      -0.90288998       1.42630539
O        9.02045995       4.18253000       9.81236003      -1.34614658       1.15550507       1.44717114
O        4.65632002       1.99058001       0.52595698       2.79353607      -1.19265770       0.10905470
O        8.48685995       7.88468000       7.16587998      -2.23686212       6.24875368       2.03389504
O        0.99871796       5.55752000       8.65016997      -0.02967616      -3.72216122       0.62963666
O        7.32001995       0.83508800       6.15346002       3.67241732      -0.01966593       0.15724313
O        4.75404005       8.56289996       8.27592004      -0.35090227       0.50096633      -0.05965108
O        5.62376001       0.91993101       8.27701002      -1.55289796       2.21533954      -0.36528231
O        5.26132002       6.38774004       3.35597999      -5.80847435      -1.17458755      -2.65103466
O        7.30855998       6.91391001       3.99254999       3.16300446       1.33700670       0.52522821
O        3.89955000       8.45821003       1.08662003      -4.99602900      -2.05425119       0.21223465
O        1.78462003       3.94771002       2.59993000       0.93601630       1.69545790      -2.32196494
O        3.72930995       6.71171003       6.71397003      -3.30205538      -0.08072822       2.17959900
O        7.42777004       6.43161003       1.34909997       0.25271318      -0.58120046       0.80220577
O        0.74649111       6.12786996       2.12686001       2.20538955      -1.36327325       2.31730269
O        9.88778003       0.62739112       1.08044999       0.98637850      -0.52293800      -1.90973948
O        0.40489112       8.57490000       2.56268997      -0.40192366       1.17515070       0.95573077
O        7.74717003       4.72560001       5.44792997      -0.50189357      -1.56177425       0.23336321
O        0.59299103       7.08693998       6.68927001       1.58547061      -0.58826547      -2.40117038
O        3.10194002       0.62899004       8.23143004       0.66609883      -2.06751161       0.42246646
96
Lattice="10.02309827 0.0 0.0 0.0 10.02309827 0.0 0.0 0.0 10.02309827" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.59056462 stress="-0.11906848295835526 0.0016586659457513912 -0.01365777155022633 0.0016586659457513912 -0.08057348883641881 -0.0011480002117878864 -0.01365777155022633 -0.0011480002117878864 -0.17784397977778807" free_energy=-2715.59056462 pbc="T T T" config_type=wetmd 
Hf       9.29169004       0.05870168       6.65073003      -3.18386216      -3.49104032       4.13691600
Hf       9.66196003       3.49699003       7.54631000       2.83446007       3.95054250       2.49490875
Hf       6.38456997       8.16506001       7.87919002      -3.56500317      -2.04575588      -0.85500185
Hf       9.25485004       6.97431995       2.38412001       0.02639110      -1.50075446       3.33198752
Hf       9.97874997       0.64303798       2.87929004       0.67088964       1.56509449      -3.86394336
Hf       6.36742004       1.74995999       2.11491002      -4.91919025       4.37616020      -2.68109442
Hf       4.26089996       2.87612995       4.62282001       9.29750497       2.19119629      -1.90895821
Hf       8.72698998       6.09200996       5.67751997      -6.46074717       0.20996495       1.01899465
Hf       3.67243995       9.74945005       3.43293000       1.32999036       2.93318187      -2.10687553
Hf       0.73807800       4.65746004       3.85328000       3.12946943       0.36743145      -2.58979333
Hf       6.21266000       4.63447998       7.09470999      -1.75918277      -3.81170436      -0.77201618
Hf       5.84149996       8.17168999       2.18573002       1.80169912      -1.32463692      -4.38138331
Hf       1.82423005       8.13183003       1.10550003       2.28905359      -1.06730220      -0.43814957
Hf       8.15464000       9.06245998      10.00360004       1.25009964       7.03105261       4.71321416
Hf       7.39812000       9.22492999       4.40274995      -1.16329756      -1.18507935       0.19498741
Hf       3.39349001       6.11063999       2.49447002      -3.47016173      -2.99458258       1.45174536
Hf       0.52091796       4.14892000       0.52604197      -1.78676912      -0.32029755       4.51073882
Hf       7.22073000       5.54232000      10.00729996      -1.00758614      -4.32600950       2.14061751
Hf       1.37112997       8.38521997       4.63424002      -1.29991625      -2.91954233      -2.79458498
Hf       8.09525996       2.58223998       4.91053004      -3.08905670      -2.37714822      -1.52079884
Hf       3.65737002       2.57915998       8.52901996       1.07224260       0.04042543      -1.43908368
Hf       0.92918702       0.96581302       9.80742004       1.94917936      -0.76262052       1.57175561
Hf       5.24868000       0.64748403       6.51057996       1.13586876      -0.96893678      -2.37594216
Hf       1.70520996       1.84050004       5.83355996       1.48790200      -2.76220398      -0.33399120
Hf       3.59965001       3.42223997       1.26974002       3.44580335       0.71965287       4.17831563
Hf       5.04571998       6.95365001       5.34697001      -0.65548977       0.26440315      -1.92104939
Hf       6.33579998       5.16074005       2.93105002      -2.03996352      -2.17516789       1.25840016
Hf       4.15771998       9.91363000       0.04520177       4.69451032      -1.10372147       0.42489122
Hf       2.67260002       8.55399000       7.32156999      -1.52136505      -1.49575825       1.59857207
Hf       6.93215999       1.81281003       8.84254999       3.73344348       3.06569971      -1.40002168
Hf       2.23013004       5.12972998       6.70555999      -1.50427809       3.39460747      -0.39716605
Hf       9.69649000       6.97977001       8.55335995       3.33371493       0.03941297      -2.52390764
O        5.26653996       0.06460178       2.05005997       0.64952167       0.97647219      -0.19341775
O        9.81358003       1.87958000       8.64175005      -0.38906642      -1.99732753      -0.01942327
O        4.08927004       2.08970002       2.69253005      -0.63255987      -0.58915640       1.05003236
O        7.70654998       1.18869004       0.35791401       0.14926339      -1.49442432       4.27625849
O        2.44818004       2.90646997       4.53749999      -4.28392050       2.33667275      -0.37354297
O        7.39316999       9.86834995       8.10568999       1.05528713       1.26960786      -1.09477995
O        3.63221997       4.34064002       7.59792004       3.51916731       0.18888676       1.49580722
O        3.75536004       2.15176996       6.56608998      -2.81881945      -3.68265067      -0.59227282
O        7.60929004       1.12138002       3.23091997       6.09680988      -2.00464514       4.33323593
O        1.17770001       9.72831995       6.31191002       0.84039554      -0.19248769       1.28611891
O        9.41566003       9.77448003       4.51759000      -0.73665770      -2.05550348       2.35643255
O        5.33814999       8.81029997       4.02366004       2.16691536      -1.96593209      -2.78591022
O        2.85529995       7.86480999       3.33345997      -1.46512091       3.71057903       0.92791538
O        9.24343002       4.93731997       2.46695000      -0.17086466      -0.23082056       0.44708370
O        8.75695995       5.47637002       7.45968999       0.55729768      -0.69754904       5.42029385
O        2.72389002       0.05480169       1.27942995      -3.60707191       0.28173885       2.48220059
O        7.90949997       8.93664002       2.36556004       0.32610849      -1.08015748      -0.48527709
O        6.02996999       6.03705001       8.72823996      -2.20685292       0.07990914      -3.19435128
O        9.48535995       6.51422005       0.48373998       1.89173429       0.94364382      -2.31367959
O        1.64167004       2.96873997       7.39429999       0.50987720       0.66953644      -0.23533756
O        2.31430001       5.80404003       4.83394003       1.55330967      -0.91109238       1.10272282
O        5.73036996       3.30823995       8.65024001      -1.31255265       4.19762134       0.59389130
O        2.07023998       2.87476000       0.05690173       0.96558944      -0.88879709      -1.15560048
O        0.07591034       2.04323003       1.38265002       1.16162829      -0.22913928      -0.90493460
O        0.30020172       4.63793995       5.82008000       0.27758308      -1.30419244       1.69970388
O        6.73340005       6.44862999       6.49691998      -2.21017698       0.89301952       0.04896811
O        7.96332000       2.91343001       7.49628001      -4.85568188      -1.10854781      -3.58347116
O        9.82773997       1.85409998       6.10501002      -2.51826398       1.43748430      -0.15713806
O        6.17541998       9.14794999       9.99271004      -1.24609974      -2.24271867       0.28984241
O        5.24908995       5.69244997       1.21919995       0.09754194       0.89495627      -2.05205303
O        9.62048003       9.08558998       8.63958997       1.07804411       0.86692513      -1.35698308
O        6.22757998       2.99138005       3.81980004       2.55934714       0.26711938      -1.10368241
O        3.27093999       8.92691000       5.34294003      -0.37721064       0.26304667       1.40039613
O        1.71399000       0.35090175       4.00105996       0.03099461       0.54079280      -1.22876395
O        2.31279996       6.04392996       1.04045002      -0.72613852       1.37106088      -8.38993981
O        0.05250169       2.79835001       3.83867995      -3.02029809      -3.19818381       0.66307289
O        5.02717003       0.87437300       4.65273996      -3.27813132       0.99704257      -2.77500442
O        7.79569000       7.57276998       9.01224997       1.58750865      -5.66574396       0.21079769
O        5.89509998       8.70415997       5.99464999       2.17558272       0.63383637       2.83709933
O        5.08620999       4.84696996       5.18259000       0.68556547       1.75460949       2.40807827
O        1.88871004       8.50582000       9.18663995      -0.04354937      -1.58307695       1.60624442
O        4.34000997       4.46705996       2.95031000       0.81348042      -1.49232565       1.80402716
O        6.37193004       3.78291003       1.62063997       2.34266649      -2.17942167      -3.18314498
O        5.87750002       2.51302999       6.08275002       2.67746095       2.08823988       1.50792350
O        9.87798004       6.79732997       4.57179001       4.56828521       4.14348294      -4.38265568
O        8.40906001       3.88917001       9.60214999       2.08323684       1.78212873       1.05061440
O        4.54858002       1.90056997       0.44920169       0.34645941      -0.61436850      -2.42637121
O        8.69864997       7.95596004       6.61462002       0.37033560       1.65893212      -0.66287212
O        1.10803998       4.85524002       8.97330001      -1.80144777       1.41116509      -3.70835888
O        7.45810002       0.59705401       5.78868004       0.75532581       0.96210863       0.15864077
O        4.35375003       8.96749002       7.99028996       4.33953412       0.73785906       1.56383230
O        5.27993002       1.17140000       8.32497995      -3.74936747      -1.83427106       2.06053357
O        4.96882999       6.78569997       3.17847000       4.69197243      -0.67293938       5.32323014
O        7.33274995       6.88063996       4.18971000       0.39856424       1.42146362      -1.20814135
O        4.05600999       8.21831995       1.42276998      -1.42139260      -1.17413394      -2.26860308
O        2.19376003       4.07409998       2.33970005      -4.47098061      -0.33886687       0.24750608
O        3.79133996       6.96350001       6.87009997       0.56031803      -2.23010015      -0.91493291
O        7.41302003       6.61687000       1.54077001      -1.19348213       1.73815669       2.67862195
O        1.30195005       6.30132002       2.82900004      -3.89421863       1.15738339      -0.04670713
O        0.21220172       9.52783002       0.87567700      -2.71789473       2.74005995      -2.74090865
O        0.48580173       8.56320003       2.51072999       0.20124551      -0.64206366       6.77120451
O        7.80171999       4.38373002       5.12664999      -0.32319672       1.72071437       0.72149035
O        1.34300005       6.90102003       7.29628001      -1.12818878       0.44745608      -0.83701535
O        2.85928002       0.55520176       8.87069996      -3.54110443       4.20036213      -3.17082961
96
Lattice="10.00162774 0.0 0.0 0.0 10.00162774 0.0 0.0 0.0 10.00162774" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.06212848 stress="-0.11599913212889146 -0.008680958584363336 -0.024248349735999347 -0.008680958584363336 -0.1493051121171372 -0.002485183317686819 -0.024248349735999347 -0.002485183317686819 -0.16565275004292462" free_energy=-2709.06212848 pbc="T T T" config_type=wetmd 
Hf       9.34505999       9.72367000       6.95754002      -0.84872547      -2.70069587       1.89700222
Hf       9.82571001       3.67622000       7.65403998      -0.90308400       5.51155085       1.89685195
Hf       6.43499998       7.70153000       7.99214000      -1.26087554       1.74811459       1.97084645
Hf       9.08809997       7.08888000       2.54449001       1.19763391       0.19307740       0.69466789
Hf       9.98901999       0.79987098       3.11485003      -2.04810738      -1.40980385      -7.40866921
Hf       6.16114001       1.71625002       2.13431996       1.64336611      -0.26332516       1.27986973
Hf       4.26517005       3.22544003       4.76302997      -0.94385985      -0.87148664      -2.49479029
Hf       8.34173000       6.25052996       5.77760999       5.66156221       1.46238987       3.09104385
Hf       3.90428001       9.98503004       3.15155001      -0.62183416       3.92541252       1.61008939
Hf       0.98851598       4.87851997       4.13849003       1.97965969      -1.20930055      -7.54054761
Hf       5.91283000       4.68715002       6.75183004      -2.23251523       3.01559950       6.80613272
Hf       5.80355001       7.53565001       1.47003004      -0.31247545       6.61136999      -1.81149091
Hf       1.62034001       8.05140005       1.43432003       0.24567306       2.21830031      -3.13595989
Hf       8.27230000       9.25724999       0.10657224      -2.45426895      -0.44357729       6.96462344
Hf       7.05536004       9.01003996       4.18019002       4.15572696       2.72002066      -1.47152979
Hf       3.42208004       6.15487999       2.26260003      -1.63868361      -3.74873185       0.94446666
Hf       0.43797228       3.82264003       0.71653201       1.31897418       2.28233884      -0.89384894
Hf       6.63549001       5.08546005       0.35467222       5.16325831      -2.03653677     -12.10607222
Hf       1.41441999       8.32552996       4.69503000      -0.85628663       0.08463983      -1.43423330
Hf       7.88175004       2.25048996       5.37785003      -5.10224121       0.06310711      -7.89748643
Hf       3.33525000       2.55188001       7.82367998       3.03800018       1.32968317       1.93611743
Hf       1.35453005       0.78545403       9.91004003      -1.10149907       0.33042347       3.04153508
Hf       5.41458001       0.43937231       6.34573995      -1.07251957      -2.65022802      -0.82620755
Hf       1.20733999       1.56408995       5.31868000       8.71706891       0.72908319       2.91806655
Hf       3.96110996       3.50856001       1.06863002      -0.41128958      -2.31581511      -4.37076502
Hf       4.61677997       7.46055999       4.86491995      -2.91085863      -2.56054708       2.26932635
Hf       6.85869003       4.93348001       3.41723005      -3.87722318      -1.19608980      -0.39684438
Hf       4.55201003       9.95790002       9.88760998      -0.50398654       1.01994055       1.20874447
Hf       2.58591005       8.86199997       7.45180996       4.56619810      -2.75496063       3.96632076
Hf       7.48452999       1.99477004       8.67953997      -3.49731413       1.07963475       2.76193651
Hf       2.15474998       5.76136005       6.74518996       3.78438908       0.23590752       2.32116829
Hf       9.97599997       6.93573997       8.81440002      -2.51464645      -3.01968096       0.37430455
O        5.25751005       9.93111997       1.81230005       1.47896753       1.82957126      -2.16316097
O        9.68101996       2.42377996       9.25194003       1.15151776      -0.03674641       0.00074768
O        4.19033997       1.97057001       2.83415005      -0.81953477       0.65454889      -0.04707111
O        7.53967996       1.30119997       0.58257401       0.02286138       0.26743892       0.74752810
O        2.15742001       3.22298003       4.59241000       5.51889155       1.59099922       0.28299657
O        8.09938996       0.18287226       8.49766997      -1.65621188       3.70986758      -4.36468200
O        3.72990003       4.27205997       6.69863999      -0.61153861      -0.17153803      -0.05983594
O        3.84626997       1.50767997       6.11220005      -2.30322910       2.33659854      -0.95794857
O        7.83542000       0.87021503       3.67150003       2.39766657       1.41684901      -2.03111030
O        1.32838999       9.80647998       6.35516999       0.43446212       0.05931848       3.63578617
O        9.94027005       0.19947226       4.95953005      -6.06786348      -1.15872890      -0.27727136
O        5.43376003       8.56306002       3.36026998      -0.58376527      -1.90738091       0.90319847
O        3.19893002       8.25967004       3.13138002      -3.11777637      -5.95826156       0.10445386
O        9.46625001       5.17739001       2.91449003      -3.22781582      -3.31682094       0.31813048
O        8.90751998       5.64164996       7.64442001       2.17001046       0.88174782      -1.72442168
O        2.58326002       0.03997231       1.28988002       0.79050704       0.73470845      -0.95631476
O        7.58875005       8.62347005       2.05500005       1.05193436      -0.44172337       1.80890051
O        5.53767004       6.19691003       8.50361004       0.40876299      -1.29871393       0.91839469
O        9.85575000       7.18841000       0.83143901       0.16358908       1.32153926      -0.91744939
O        1.69743995       2.62002000       6.83693999      -2.64635527       1.41657403       4.20220268
O        2.50114996       6.60977002       4.88847999       0.63523905      -2.73021382      -0.28664738
O        5.31607998       3.84750997       8.99109998      -0.69537577      -1.13202219      -0.36869851
O        2.40417997       2.76047996       9.79040996      -0.44890795       0.77785268       0.40664999
O        0.70987223       1.92024001       1.53477998      -0.60861812       3.19850560       1.10137828
O        0.43177227       5.05783005       5.86839997      -0.68843044      -1.10080298       4.38625298
O        6.65747999       6.46092000       6.49862003      -1.87581695       0.70804667      -2.10599978
O        7.79807002       3.82973998       7.96871999      -1.59407486      -1.75209216       0.47291543
O        8.90816998       2.10418995       6.81266004       4.63714754      -1.79175930       3.62136868
O        6.28290003       8.92180000       9.98048000      -0.83421100      -0.02520490      -2.31297209
O        4.97953001       5.48925996       0.89780302      -5.76367737       3.09183586       0.80119889
O        9.56982997       8.82043000       8.95356997       4.00763522       0.18396377      -4.08249700
O        6.25791996       2.92273997       4.11343995       1.58370048      -0.12934296      -2.79520816
O        3.44505997       9.18182002       5.62376995       2.00381685      -1.68302685      -3.01504444
O        1.87958000       0.27197226       3.81428997       1.49957514       2.34932342       0.06530790
O        2.12018996       6.14223003       0.88267225       1.22484929       1.27676068      -2.56187037
O        0.22297229       2.66865002       4.26383003      -8.51978113       1.33557739      -3.06176900
O        5.63443999       0.47860899       4.30703996      -0.52667456       2.54895528       1.10816217
O        7.72611001       7.12371997       9.39640004       0.70499158       1.14525295       0.52001714
O        6.02243004       8.52872003       5.76401998      -0.76369118      -0.61933543       2.13008190
O        5.13770005       4.98868000       4.79755999       0.75371265       2.12325627       2.03163767
O        1.61465998       8.45640996       9.23153001       2.86285542       0.37420132       1.62291860
O        4.45702997       4.22048997       2.65426998      -0.23266309       2.40148050       5.24994537
O        6.61655003       3.65842000       1.53245000       1.50492958      -1.95222459       3.03567311
O        5.84434995       2.90785005       6.48753003       1.44107328      -6.50580399      -2.66349225
O        9.69395997       7.44994996       5.15746997       2.09640939       1.43141231      -2.84193085
O        9.06406005       5.08991997       9.98232000       0.85483814      -3.42249175       2.27842082
O        5.04817998       1.97141004       0.40037226      -1.23617416      -0.99192747       1.25729003
O        8.49382005       8.05279997       7.04694997      -1.74926241      -1.33490328      -0.58284761
O        1.16054998       4.86999998       8.66700003       1.46751600       0.30874394      -1.58345046
O        7.75240999       0.23255205       6.05348999      -4.93465147       1.88578766      -2.24337685
O        4.52473999       9.04924004       8.22134000       1.12369286      -2.51960696      -4.07554633
O        5.63031002       1.07439996       8.05726000       2.04393338       2.13363894       3.74974524
O        5.43936004       6.47837004       3.05159004      -3.46995795      -2.02554843       3.35386693
O        7.64351996       6.78746004       3.89138001      -1.47415184       0.64525776       3.44843032
O        3.96638002       8.12553001       0.66313402       0.19508783      -2.57557849       1.72625006
O        2.04565002       4.51835005       2.48677002       1.46410959      -2.33364061      -2.55626664
O        3.81030002       7.02996001       6.88845998      -1.30021537      -0.58310517      -0.60160826
O        7.16192999       6.19158997       1.77277001       4.30523566      -1.15489201       0.34706567
O        1.18985005       6.65849995       2.93843002       0.43765454       2.00256981       2.01382312
O        0.03147222       9.79074002       1.11303004      -0.68488664       0.22735360      -0.31714918
O        0.30327226       8.73613999       3.05221004      -1.02009622       0.06087378      -0.08466920
O        7.63148000       4.47376999       5.38384001       1.02618849      -2.18737030      -1.48193294
O        1.19249998       7.43247002       7.08193997       0.07636667      -0.89973201       0.08775847
O        2.87332003       0.68701701       8.58063998      -0.44353648      -0.06968643      -0.78092335
96
Lattice="9.98916764 0.0 0.0 0.0 9.98916764 0.0 0.0 0.0 9.98916764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.45265731 stress="-0.10589067648814365 -0.00856625757224381 -0.0028723224395211452 -0.00856625757224381 -0.1920759121215608 -0.03284982105388615 -0.0028723224395211452 -0.03284982105388615 -0.17514184447397974" free_energy=-2710.45265731 pbc="T T T" config_type=wetmd 
Hf       8.94509005       9.73139997       6.79824002       3.90825604       5.93736010       0.56737040
Hf       0.00411234       3.86396997       7.69306995      -4.02585358      -0.12699160      -1.67598237
Hf       6.59267004       7.84558996       7.92353004      -1.60178246      -1.32143197      -2.19104033
Hf       8.93483996       6.96743004       2.93173999       3.71773843      -1.36582019      -5.34889954
Hf       9.83842001       0.84486002       2.73228998       3.88446879      -0.10299739       2.62992252
Hf       6.14538997       1.60470005       2.31452001      -0.01160636       0.92883902      -1.36881146
Hf       4.26202002       3.10936997       4.58627999      -1.31410874       2.77017635       0.84626901
Hf       8.77713998       6.27298001       6.06163000      -2.68689729      -4.91196896      -4.41590832
Hf       3.51961999       0.05563237       3.03141001      -2.41789320      -2.62746494       1.20412751
Hf       0.92168002       4.50044996       3.68307004      -2.71624128      -0.88006899       4.70958151
Hf       5.93474999       4.82082005       7.32495005      -1.51707173      -1.70328694      -7.74189152
Hf       5.83900003       7.69320001       1.70550004      -3.88017170      -4.75709121       1.29285719
Hf       1.83955996       8.26537004       1.10098997       0.19683741      -0.41934731      -0.79226456
Hf       8.48364005       9.13619002       0.35613241      -1.05844120      -0.51939556      -1.55268263
Hf       6.84003000       9.20582001       3.93666004       2.08276476      -3.80685908       4.43355747
Hf       3.23778002       5.83827002       2.32795005       1.09567506       6.12563531      -1.50503660
Hf       0.77173233       4.14249004       0.72349703       0.61624321       0.42763023      -1.10488821
Hf       7.06015999       4.96887999       0.02983235      -0.29002402       5.10387658       9.57895178
Hf       1.16735001       8.36177001       4.66816999       0.56884017      -0.12211283      -0.69464242
Hf       7.73228003       2.19422995       4.88384001       3.85854046       2.21750394       5.62556769
Hf       3.74799004       2.67081005       7.75081004      -2.59660434      -1.43622103       1.27083686
Hf       1.48421001       1.38896000       9.85819996      -1.91083022       2.02733218       0.22157070
Hf       5.17537996       0.38403235       6.35574996       3.04711522       1.07841861      -4.37985727
Hf       1.29619000       1.90915000       5.76138999       0.62670864      -0.54025357      -4.98207448
Hf       4.14862998       3.40405001       0.73521403      -1.70685408       6.10897737       4.50298793
Hf       4.40689002       7.14652004       4.84792995       1.09103053      -0.39792615       5.15136053
Hf       6.56292999       5.02915004       3.64943002       1.36975649      -0.62746576      -1.03074219
Hf       4.55958004       9.85185005       9.82564996      -1.67903990      -3.59543586      -0.66449529
Hf       2.85632997       8.81233002       7.32740998      -3.58889482      -1.72648736       1.54758454
Hf       7.33163000       1.75550002       8.74683004       0.01499822      -0.10086407      -0.88440772
Hf       2.42093002       5.63821995       6.82228005      -3.30252704       2.61150334       0.39840141
Hf       0.00604235       6.76303000       9.33569997       2.16037278       0.90820256      -4.26931451
O        5.22362005       9.67229995       1.93552000       1.33655512       4.52659702      -4.20540592
O        9.87245001       2.84673996       9.48907005      -1.06985907      -0.78192011      -0.37315687
O        4.11494002       1.78930995       2.52423999       1.25791003       2.57802938       1.95034158
O        7.12136002       0.90178799       0.68061403       1.72784004       0.48894758      -2.30182708
O        2.23483003       3.04328003       4.36659002       1.15256042       1.11746113      -0.07995619
O        7.55111998       9.44090998       8.19467001       1.48777856       6.33274245       3.11297554
O        3.34042001       4.15019998       6.42257999       1.39727718      -4.11935472      -1.29428938
O        3.51718003       1.55086003       6.06113005      -1.27240653      -2.12605516      -1.81358566
O        7.98469002       0.85193695       3.38152004       0.30902366       1.67661466      -3.81790543
O        0.90922203       0.21213236       6.57321004       2.84917316      -2.42058100       0.89457550
O        9.55793997       9.58084003       4.80608004      -2.01731199      -0.28076218       0.48869808
O        4.94139000       8.52895002       3.52007000       1.05855846      -0.07757455       2.29498043
O        2.45055000       8.21163002       2.96353002      -1.30721583       1.10506237       1.54580988
O        8.73085996       4.90849997       3.88873002      -1.12759806      -0.64887000      -2.65885671
O        9.08549999       5.93471004       7.87410004      -1.55375769      -3.45379136      -0.35096684
O        2.59625999       0.27123237       1.10605998       1.21960537      -1.52924655       1.21236043
O        7.56379005       8.66188995       2.17701003       0.50082415      -0.09844076      -1.23313201
O        6.37467004       6.07150000       8.64148998      -1.20079608       0.35366086       3.16632139
O        9.67502001       7.57087996       0.91680201      -0.02403255       1.40927769       5.40257507
O        1.33150001       2.52601996       7.54823002       2.06306752       0.31642449       0.42093477
O        2.44908998       6.50921004       4.60748000       3.90677245      -2.18637215       0.44596704
O        4.54231996       3.98520001       8.80693996       1.31764106       2.57297392       1.04486237
O        2.37959005       3.21889000       9.71266998       0.30259944      -0.30682610       0.87157965
O        0.92163237       2.36921000       1.96679998      -2.09291948       1.50423527      -1.56827382
O        0.85193236       4.68204005       5.83135002      -1.86880937      -2.28305671       1.64297393
O        6.54325003       6.49935004       6.34526003       2.28432825      -0.84770977       0.98844246
O        6.88796002       3.76813999       8.75275002       2.31049378      -8.33826247      -4.38023233
O        8.68137003       1.93247001       7.26910001       0.19108783       0.33924475       1.81693319
O        5.91354998       8.27148002       9.96150004       0.21494164       2.13141036      -3.33103068
O        4.73757003       5.39205999       1.11404002       0.93745995       0.13379505      -3.61310844
O        0.17563234       8.88178999       8.86424002       0.11617204      -2.15641818      -1.41053888
O        6.34923003       3.01362999       4.00085004      -2.65844461       2.46173949      -2.89121072
O        3.41191998       8.88796000       5.35517999      -1.68716273       2.03104095       0.13703190
O        1.67686000       0.68843236       3.77105003       0.47648828      -1.71696711       0.79755333
O        1.84345004       6.30433002       0.63102401      -1.49281559      -0.40279987      -1.96376565
O        9.70544002       2.44102003       4.58286999       0.46205874      -0.47578498      -0.78849731
O        6.10610997       0.86103239       4.35123997      -9.23131063       2.69340421      -2.12175771
O        8.04612999       7.52185003       9.39898005       0.51094227      -2.24760723      -0.86813072
O        5.77784005       8.55566005       5.81835002       1.54660082       0.57035513      -1.81367037
O        5.33751005       4.96934998       5.21343999      -1.54526694       0.01692676      -1.12264790
O        3.10454000       8.45100005       9.15378004      -0.76742449       0.32684057       1.39706846
O        4.08369999       4.20873001       2.90017002       3.22969869      -2.91072041       4.46641816
O        6.26421002       3.50249995       1.69553005       0.98696379      -0.26864473      -2.15409731
O        5.27626996       3.02644999       6.53758997       2.11754592      -2.18232023      -1.46375300
O        0.14873241       6.48019001       4.69256004      -1.73112974       5.73012698       2.24556622
O        8.93168998       4.93307003       0.56373238       2.64992249       0.37041038      -1.37448652
O        4.52334004       1.72030998       0.17793235       2.43514001      -0.94609895      -0.59693570
O        8.60955001       8.04433004       6.48556998      -2.15979247      -3.62002878       0.13024409
O        1.26381001       5.13202997       8.37782000       0.65132946       0.05636880       2.46405327
O        7.29664005       0.63113239       5.87697005       1.47620016      -3.29379377       4.17582832
O        5.09983998       9.20856004       7.83788002      -4.15222628      -1.90758981       2.41131783
O        5.57512997       1.30506997       8.03510005       1.00107829       1.82753186       2.56355159
O        5.09789998       6.32742997       3.27986997       0.81648060       0.16498080      -1.65024981
O        7.54996004       7.17384001       4.07135997      -3.86055159       0.26070466       4.27575656
O        3.79923996       7.67572996       1.27681001       0.66021354       0.45690305       0.24532344
O        2.23367997       4.30239004       1.97139000      -2.16013849      -2.08653279       0.25500261
O        3.92095997       6.75695998       7.13198000       2.09867369       1.91381276      -0.71921943
O        7.29209997       6.10969998       1.68690001      -1.04424380       1.44311821       3.31772623
O        0.81714698       6.22227999       2.83115996       1.60080308      -1.97492814      -4.88845560
O        0.05403241       0.30633241       0.56483698      -1.81442089       0.92941943       3.48232366
O        9.95252997       8.87892000       2.72479001       2.03262999      -1.17006801      -0.30980156
O        7.77162996       4.01502996       5.97707999       0.04281274       1.47237452       1.98437723
O        1.45714995       7.35078004       6.73942999      -0.80141670       4.48916835       0.12725125
O        2.75926003       0.86645401       8.65068001       3.96929469      -2.09854216      -3.99578751
96
Lattice="9.9802863 0.0 0.0 0.0 9.9802863 0.0 0.0 0.0 9.9802863" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.92782439 stress="-0.1494093805091679 -0.004545781885372522 -0.01745388995630013 -0.004545781885372522 -0.1936505456028185 -0.01109539651197986 -0.01745388995630013 -0.01109539651197986 -0.16700637246622344" free_energy=-2704.92782439 pbc="T T T" config_type=wetmd 
Hf       9.17255997       9.84805000       6.77156996       1.80386512      -4.88538279       0.52088738
Hf       9.62458001       3.66402997       7.65020004      -1.37821707       2.53831010      -2.03694636
Hf       6.71478004       7.81762004       7.78165997      -1.27477816      -1.60790538       3.00007311
Hf       8.90706001       6.72559996       2.84522004       0.22281996      -2.00031491       1.71844072
Hf       9.91020004       0.96063499       2.77105004      -1.54707116       1.83247932      -2.89463183
Hf       6.12136998       1.72058000       1.98661002      -0.52197339      -4.85965010       0.81379106
Hf       4.36426003       3.08679996       4.45610003       0.76996094       3.92018703       1.70099376
Hf       8.59266003       5.87325996       5.99540000       3.22559179       7.00047610      -3.03020255
Hf       3.29490998       0.18471374       3.14905998       5.69615422      -0.38844213      -4.55968942
Hf       0.60396202       3.99475001       3.72790001       0.17919314       5.22281242      -1.21999639
Hf       5.83171003       4.51353997       7.24394999      -0.59038148       1.29035728       3.33394183
Hf       5.56026002       7.66190002       1.74942003       2.59626209       2.40863688       1.01242527
Hf       1.85570000       8.30703002       0.89746796      -2.58672877       3.08548014       2.15921331
Hf       8.42471995       9.03930998       0.42241372      -0.36560812      -0.85903924       3.64371130
Hf       7.10967002       9.08231004       4.34831004       3.09492892      -1.73892060      -5.82096990
Hf       3.08500001       6.16501996       2.32986001      -0.31269686      -0.23126767       4.52517929
Hf       1.28940997       4.47103004       0.55268201      -9.98007333       3.16765551      -4.57707195
Hf       7.32363998       5.24274998       0.15711366      -0.29119551      -1.42554904      -1.06548105
Hf       1.16277002       8.59597997       4.62792004      -1.83777241      -4.71962652      -0.42250712
Hf       7.88308004       2.57316003       5.09344999      -1.11315768      -5.35933161      -4.03810963
Hf       3.87341997       2.39785999       8.00318999       1.77010883       3.31615348       2.81996332
Hf       1.48973997       1.73286004       9.64355004      -2.48244236      -8.53322349      -0.16002141
Hf       5.07984996       0.49711367       6.00760998       2.26397355      -1.52587278       2.00359903
Hf       1.66204003       1.93035005       5.71112003      -1.47208609      -1.92034246       0.48299526
Hf       4.36802999       3.80582998       1.05707001       0.14522989      -2.05210321      -4.46481731
Hf       4.72301001       6.98175000       5.26810999      -0.36210495       0.20879909       0.06846234
Hf       6.41257996       5.16036003       3.80332004       4.16900215       0.23260311      -7.96789115
Hf       4.21133001       9.79687000       9.75994004       2.74095413      -2.24058225       3.36657816
Hf       2.68129004       8.70734000       7.42266997       1.05550371      -2.93931270       2.70374107
Hf       7.14885003       1.45317001       8.97123005       1.51359474       4.60541744       1.84798018
Hf       2.42069000       5.59611001       6.71999005      -1.28168687      -0.82719227      -0.33943218
Hf       9.97502998       6.79311999       9.08045999       0.68029039       4.78874165       1.77274272
O        4.71882997       0.05991365       1.67677004       2.66336301       0.84190887       2.33634035
O        0.18781372       3.08647001       9.22115997      -2.60017796      -1.22498020       5.86781831
O        3.74010002       2.02474000       2.43064004      -0.20920313       2.75104648      -0.32580012
O        6.97874005       0.43600298       0.63829300       1.18721234       4.72314839       1.26186686
O        2.42298996       3.05216996       4.41241003      -2.90819661       2.42708146      -1.40378756
O        8.13167001       9.76795002       8.49135004      -0.76285576      -1.75504892      -0.63503503
O        3.75072004       3.94311002       6.73245003      -1.65371023       2.16872071       0.08012197
O        3.58485996       1.77834999       6.11928001      -2.97878333      -3.12312797       1.13436565
O        8.02536998       0.79747997       2.87546001      -1.83342817       1.67894130       0.46059734
O        1.12445999       9.61571003       6.42623998       0.42698527       3.04917021       1.34009662
O        9.07079000       9.59436001       4.90349001       0.86710003      -0.20255986      -1.23146843
O        5.29575000       8.85325997       3.55733003      -1.14947536       0.89542876      -0.21653491
O        2.32200004       7.57014996       3.34887000      -1.33361244       4.60170263       0.98636084
O        8.54254003       4.80246995       3.52870997       1.27838049      -0.56978127       0.46590094
O        9.06308002       5.82064998       7.91124001      -7.38608267      -6.57683290      -4.65980128
O        2.38245003       0.27131368       0.84886397      -0.42926472       1.48187750       1.91683120
O        7.55373997       8.32323002       2.51789998       0.92167287      -0.25627823      -1.60251010
O        6.09806002       5.99741003       8.74029002       1.02716483       1.56839409      -0.98829003
O        9.64008998       7.43099003       1.32988004       0.03722736       3.30381815      -3.17457853
O        1.45697000       2.49095002       7.51999003       0.65940514      -0.24819293      -0.50899757
O        3.09675000       5.63703996       4.86163000      -0.29055167       0.31041393       0.25598300
O        4.72209003       4.02484996       8.93650005       0.36557882      -0.30962410      -0.20355311
O        2.59869000       3.14773998       9.54868004       1.76862319       3.33658632       1.74991936
O        0.41828897       3.27586001       1.99077998       0.36147393      -4.58661988      -0.92499716
O        0.32681366       4.71130004       5.65988004       1.01292447      -2.43156305       2.20409263
O        6.65358002       6.42471998       6.42069004      -2.03112482      -0.73594253       4.49409770
O        7.28779997       3.49593002       8.24156004       2.74165706      -0.14860640       0.58376726
O        9.08411997       1.71653998       6.96569002      -1.39128890       3.87741271      -0.54327211
O        6.17131003       8.64662004       0.18851374      -1.25646358      -3.22449999      -3.90574684
O        4.55260999       6.01189003       1.16520002      -0.86970947      -3.26638742      -4.38450676
O        0.71711371       8.93830998       9.43008000      -1.88232731      -2.28389958      -4.34090056
O        6.51843996       3.17353004       3.61715995       3.22753951      -5.34977476       0.71896712
O        3.32240996       8.50799995       5.46760005      -0.54586877       2.31839521       0.19895758
O        1.57742996       0.61062805       4.18126001       1.87956795      -1.10890133      -0.71850353
O        1.37706004       6.58801004       0.35651369       4.76546501      -6.66457624      -0.36159067
O        9.87922003       2.14995996       4.46133000      -1.43295621       2.60457063       1.00440932
O        4.58434002       1.24449000       4.26417004       1.20990001      -4.13198473      -1.24193370
O        7.97882002       7.10528998       9.81647996       0.77750843       1.32695006      -3.21246096
O        5.90928001       8.56487002       5.65974002      -0.56870589       1.11733445       7.13832085
O        5.69545996       4.72635999       5.34131998      -7.51246858       1.94592532       1.24951243
O        3.24984001       8.01639001       9.31149005      -2.86026940       1.55024762      -2.41427280
O        4.89196997       4.20264996       2.88122003      -2.96790398       0.92453923      -1.15861768
O        6.24715003       2.83044003       0.46186799       3.74365102       3.66077754       1.97233493
O        5.65438001       2.75715000       6.15598999       1.63346036      -3.32393912       0.33168317
O        9.80498996       6.98426004       4.71972999      -0.65984419       1.41052907      -3.08270673
O        9.11960996       4.89742000       0.74031369       0.49444963       1.05197512      -1.72905927
O        4.47196000       1.71303999       0.13861370      -0.35147295       1.31658420      -2.46040830
O        8.74891997       7.74902004       6.79372001      -3.37991916       4.41046719       2.35545723
O        0.94311300       5.12508999       8.31539999       5.39774299      -1.17915278       1.04575369
O        6.84971999       0.89921372       5.14249002       0.20776944      -0.89505455       1.72585709
O        4.76001002       9.27511001       7.88012996      -1.16572137      -4.05021683      -3.67028428
O        5.84801004       0.98127602       7.82822000      -0.67169493       3.20322776      -0.97250754
O        4.84958000       6.60107004       3.37507005      -0.88434886      -1.81645599       1.48836730
O        7.09151998       6.84005000       4.45513004       3.00356730       1.83817690      -1.83232419
O        3.70760001       8.11846998       1.46567001      -1.95403696      -0.42124491       2.15908223
O        2.60657004       4.31036000       1.67135004       4.93223259      -0.09977415       5.03797597
O        3.91066001       6.68011002       7.30950001      -0.14948871       0.29996596      -2.06334440
O        6.64276000       5.84031005       1.86060002       3.14099841       0.35798552      -0.83013001
O        0.90636898       5.80215002       2.58138997       0.12838324      -3.30563194       1.54125026
O        9.70057001       0.60923500       0.60543900      -0.24164977       3.35399144       1.52871225
O        0.49271366       9.20084001       2.57773000       1.42880740      -2.29349799       1.47442807
O        7.75661005       4.20859002       5.73320002      -0.07752865       1.17810065       4.16426863
O        1.12977999       7.22053005       6.66425005       3.69217924       0.36314214       1.84114419
O        2.92873997       0.72021369       8.50266998      -3.12131624      -1.16843735      -2.21366906
96
Lattice="9.96559245 0.0 0.0 0.0 9.96559245 0.0 0.0 0.0 9.96559245" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.01360607 stress="-0.18015270815515821 -0.0065647802642059385 -0.022288958043944516 -0.0065647802642059385 -0.18583945824982046 -0.009186871945897266 -0.022288958043944516 -0.009186871945897266 -0.16185798496455006" free_energy=-2709.01360607 pbc="T T T" config_type=wetmd 
Hf       8.76528996       9.89574002       7.04526996      10.71230620       3.24945446      -2.15421856
Hf       9.53217996       3.65074999       7.78075998      -0.23019100      -2.03735784      -2.51664594
Hf       6.21902996       7.74055001       8.29062002      -1.93275885       1.85214631       0.37270143
Hf       9.25122998       6.75084002       2.06193001       2.06369963      -2.61401018       3.20664872
Hf       9.75277005       0.86314597       3.01387001       6.24276487       5.14583618       2.25035148
Hf       6.49958002       1.63304998       2.37653001      -5.71462139       2.47314428      -3.15476773
Hf       4.37341998       3.09554003       4.44985996      -0.89506931       0.17191306       1.10288941
Hf       8.68067002       6.08092000       5.69442005      -0.19715008       0.34129652      -2.16497715
Hf       3.81482999       0.19730757       2.85750000      -2.59278813      -0.66036075      -0.77025875
Hf       0.48980757       3.85332996       3.85937997      -1.89244798       0.32164661      -3.91781447
Hf       5.91942997       4.56367001       7.21724001      -2.65564475      -1.22194085      -3.31920876
Hf       5.89373997       7.68677996       2.02757004      -4.96719329       3.03732287       0.26640201
Hf       1.45662002       8.75375996       1.45416002       3.61133719       0.50419589      -5.12311151
Hf       8.15582003       9.32626003       0.45505905       0.15755969      -2.18886786      -2.76800391
Hf       7.89272002       8.78809004       4.33488004       1.29697659      -2.02649356       1.54969929
Hf       3.09526000       6.22052002       2.95382004       0.14915220       0.36381415       0.67644789
Hf       1.29799998       4.71500999       0.48870757       0.42309220       0.39487245       1.34784952
Hf       7.53261005       5.19953002       9.66724005       2.88607016       4.44994677       1.83232277
Hf       1.15577005       8.30372995       4.60692995       2.63045572      -0.40662707       4.25711113
Hf       7.43056996       2.28229995       5.23994997       6.83987878       1.78081865       1.11327299
Hf       3.72866996       2.39822999       8.15533999      -1.43676943      -1.18432004      -1.22919567
Hf       1.10955999       1.50462996       9.59683005       0.19139894       0.63291028       0.61282582
Hf       5.36888998       0.25610755       5.97028997      -7.04409145       1.68063054       1.91009816
Hf       1.73151003       1.55727002       5.67288002       0.20910824      -1.04020750      -0.30798520
Hf       4.48338999       4.26538997       0.66258304       0.58825380      -2.82106373       1.15789165
Hf       5.11655999       7.16530004       5.46901997      -5.12486771      -6.32045098      -0.63297335
Hf       6.45697004       5.09567001       2.92422004       0.59995182      -2.05781770       4.30701350
Hf       4.30538996       9.57541997       9.85239000      -4.96058022       4.35976253      -0.38729321
Hf       2.54507997       8.55192004       7.49668997      -1.06636406      -1.89663410      -0.78715656
Hf       6.73253003       1.78738003       8.91481002      -3.73055694       0.46612666      -2.34225440
Hf       1.94272000       5.05894999       6.37857003      13.68584394       6.07173086       4.08927671
Hf       0.05800752       7.04177004       8.34698003       3.37985297       5.10718165       4.34576548
O        5.66883000       9.78907002       2.12958004      -0.12339442       2.42392837       0.46196590
O        0.05400753       3.49741002       9.54835004      -0.74192432      -4.75845762       1.37603501
O        4.21254004       2.34901003       2.48638004       0.95013323      -0.40373605       0.19703800
O        7.31846003       1.12271996       0.58979196       3.20727365       0.56816815       3.21150124
O        2.13543004       3.39865000       4.87645997       2.21279017       2.27087249      -1.24683126
O        7.74290000       9.29576004       8.30424996      -6.16782082      -1.22204456       6.52195378
O        3.47181001       4.00835003       7.10949999       1.74006487       1.66962753       0.84019113
O        3.61402001       2.00669003       6.09267004       0.07735146      -3.08035948       0.65658643
O        7.96800997       1.05869003       3.48093002      -4.78275960       0.41634299      -0.18083240
O        1.27980998       9.82652998       6.36201997      -1.23246636      -2.51399965       0.46642771
O        9.39366999       9.81885000       4.88870997       2.80968396       3.02016861      -1.71833124
O        6.11665004       9.04529002       4.35728000      -3.76367632      -0.58920063      -0.77175629
O        2.66456005       8.60446004       3.28757999      -0.08529963       0.50638533       1.27840747
O        8.81301000       4.89493996       3.34761999      -4.10751672      -0.28958919      -0.11383164
O        9.08236999       5.52667003       7.85267000      -6.27801136      -1.33563986      -2.85696358
O        2.73098999       0.35410760       1.05562003      -1.83198071       1.93266034       0.11312326
O        7.74069999       8.53990005       2.41227001       2.09818009      -1.03376541      -4.09123607
O        5.63731003       5.74132999       9.09989000       0.22553790      -1.68839333       0.56094284
O        9.56891005       8.06111003       0.32957400       0.40884260      -2.29154084       4.71786720
O        1.13654004       2.36856999       7.43397998      -0.94904988       1.23151495       1.19444704
O        2.36812005       6.50535997       4.72392003      -1.18663253      -1.25786789      -1.03895018
O        5.32920002       3.23124997       8.71357999      -0.07818468       4.68187220      -1.20621990
O        2.59268999       3.33458998       9.66536004       1.06095493      -1.76711874      -0.19931198
O        0.31913295       2.67561000       1.96821996       0.68219329      -0.16363559       2.15289024
O        0.36220753       4.74313997       5.80634003     -10.56661555      -1.79123517      -2.86342724
O        6.28505002       6.41325996       6.93933999       3.92223017      -2.21102801      -1.00665863
O        7.42673998       3.68542996       8.71019996       1.86409984      -2.98603205      -4.10554728
O        8.52693003       1.66428005       7.95638999       1.44663935       3.00031530      -0.33749871
O        5.97468001       8.96785996       0.03760755       8.07428910      -4.26381264       1.84094353
O        4.89510001       6.05610000       1.50496999       1.55426398      -0.44299585      -0.44672217
O        0.27870752       9.17404996       8.53362999      -0.30657725       3.05087801      -1.83195236
O        6.40954000       3.23842998       4.07352999      -0.22872610      -0.67892877      -4.80966543
O        3.50890005       9.31271001       5.85483998       0.93911497      -1.16598254      -0.16141955
O        1.85266004       0.77423704       3.84488003      -0.71954580       1.38736712      -0.80976791
O        1.64604999       7.06900003       2.09130997      -3.57275618      -0.49633250      -3.16812217
O        9.60402999       2.27655997       4.86362996      -0.35968517       0.01134537       0.77797979
O        4.86046001       1.04986002       4.24493997       2.05479149       2.29285213       0.45445485
O        7.87554004       7.12386001       8.95767004       1.77066471      -1.43710056       1.62315209
O        5.76397002       8.44870999       6.48644996       4.29398344       4.20835732       5.35989260
O        5.41409999       5.06792002       5.19032999      -1.06337988      -1.99898458       2.52268241
O        1.88481004       7.64054997       9.42250005       0.44859802      -0.24052347      -0.38262472
O        4.55133002       4.55724002       3.21438002      -0.30351099       1.04068167      -2.14348209
O        6.85551003       3.79408999       1.51215000      -1.57454446      -1.37150379      -1.50841493
O        5.95605004       2.46418995       6.37371997      -0.83762118       0.46525102       1.90045719
O        9.77980999       6.79920005       4.14065005      -0.85300149       3.01326276       0.74836651
O        9.48452998       5.51561001       0.59560758      -0.90386823       0.83125728      -0.73022288
O        5.06172003       1.83378003       0.16860756      -1.34785452      -2.15124995       4.08954330
O        8.89161002       8.29997004       6.11675996      -1.93203677      -9.75341999       1.11444897
O        1.11755001       5.24472996       8.39935001       3.41166051      -0.70126543      -0.05002354
O        7.25856004       0.34856204       5.91151002       1.66263036       2.06585040      -1.04025101
O        4.32545997       8.35799001       8.31289003      -1.95092284      -0.09474247       1.82703617
O        5.19849998       0.64411999       8.20335999       1.01060619       0.93353626      -3.65094280
O        4.65636996       7.15853998       3.68666998       1.95155908       1.11380499      -5.10527498
O        7.07100999       6.64287000       4.33851001       1.73325625       1.37720993      -0.27595768
O        3.92755997       8.33864999       1.40058001       1.13822789      -1.01270830       0.22797933
O        2.91014005       4.75466000       1.65355000       0.34899105      -1.61245751      -3.68360282
O        3.49280004       6.55624996       6.68098998       1.95339793       1.36459799       1.17930511
O        7.29039005       6.17785004       1.29422003      -0.54917877       4.30361425       5.71143995
O        1.08235004       5.24695996       2.74208997      -0.63746264      -2.19742291      -0.88574810
O        0.10290760       0.37890757       1.13212997      -1.86484703       0.13633813      -3.24845725
O        0.28360751       8.96584003       3.04500003      -2.43447747      -2.39591294      -3.62697663
O        7.84351999       4.35682996       5.92692998      -1.24549009      -3.18130085       2.03485164
O        1.19700757       7.09093997       6.65509001      -2.34609109       1.56543742       0.77558093
O        2.59040996       0.77850760       8.57110002       0.64829198      -2.23180772       0.53683106
96
Lattice="9.95999077 0.0 0.0 0.0 9.95999077 0.0 0.0 0.0 9.95999077" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.11569001 stress="-0.14625954523228055 -0.0022170077904559576 -0.01589932433746321 -0.0022170077904559576 -0.18905541330939885 0.0004380342284919703 -0.01589932433746321 0.0004380342284919703 -0.14783979009862733" free_energy=-2717.11569001 pbc="T T T" config_type=wetmd 
Hf       8.81243998       0.00487920       7.19012003       4.27266191      -1.06855109      -2.55797157
Hf       9.51923000       3.70169003       7.54459998       0.82087978       0.32869124       2.31855103
Hf       6.08975997       7.59896998       8.56356998      -1.73201419      10.37525554      -3.21820735
Hf       9.57245998       6.81970000       2.09947004      -0.32169296      -0.69098555       1.04233464
Hf       9.95096005       0.94923702       3.22870003       1.63522062      -2.46443833      -4.50808901
Hf       6.36035001       1.95648999       2.28309004       0.35055367      -5.50403226      -2.87690863
Hf       4.50807001       2.98168997       4.57688996      -2.93321673       5.02370038       0.23583660
Hf       8.37083998       5.81997001       5.61014996       4.50623332       4.73500380       0.96173838
Hf       3.68855001       0.37630927       2.99373996      -3.19632802      -4.10208819       0.24158409
Hf       0.27620927       3.85056002       3.89181998       3.71773835       1.65495771       1.48320163
Hf       5.88863996       4.59408997       7.04270001       0.47391732      -4.84608331       0.06258135
Hf       6.17992995       7.93118995       2.25624996      -5.81376022      -0.20249057      -0.79604866
Hf       1.75218996       8.77566002       1.27610001      -4.25325840       5.12802241      -2.48645855
Hf       8.18828998       9.20541002       0.11150927      -1.01980633       6.59125321       5.01319821
Hf       7.99963003       8.74315997       4.36340005       1.37221337      -0.32398503       0.92841612
Hf       2.88991005       6.09921997       2.76734997       2.54750542      -0.06940896      -2.83325373
Hf       1.16258002       4.54501998       0.47490919       3.35957942      -1.41447935      -3.37046550
Hf       7.58763999       5.31414999       9.67340000       3.65297460      -0.94159917       1.52788499
Hf       1.24978004       7.98074001       4.76903999       1.22432750       5.84141833       0.46269323
Hf       7.58751001       2.16054998       5.27107004      -0.18382530      -0.97808383       0.48376426
Hf       3.50608000       2.29363000       7.76458998      -2.05196657       3.65501828       3.38271649
Hf       1.12008004       1.47909996       9.69593000      -1.27898594      -2.65521460       0.18107722
Hf       5.08758002       0.33810922       6.09288999       2.01350341      -6.74400819      -0.68796864
Hf       1.55220002       1.18023998       5.70852001      -0.03518925      -2.75649385       2.46593786
Hf       4.66993998       4.03351001       0.53810922      -5.99557258       1.18443205       0.45649369
Hf       5.33264997       6.93480005       5.36162000      -6.03235376       6.23057321      -2.75895061
Hf       6.41813997       5.06791999       2.88581002      -1.26591658       2.41763886       0.58240804
Hf       4.26309995       9.95769001       0.04240924      -1.18746090      -4.00843422      -0.96083884
Hf       2.62305002       8.46921003       7.60267001       1.53293111       0.14853568      -1.22552066
Hf       6.49219001       1.90055000       8.77091000       1.60641330      -2.82292465       1.51268682
Hf       2.30249001       5.45086998       6.45295003      -2.84785728      -2.43937718       0.24742344
Hf       9.89752001       7.40038001       8.63372995       2.71905197      -4.63945596      -5.55637001
O        5.37180997       9.92090996       2.08011001       1.95946284       2.11792905       1.03879948
O        0.12320927       3.10814998       9.46227997      -3.12446223       0.06789087      -0.02946176
O        4.12910999       2.27013996       2.76236001       2.71878250      -0.68660023      -0.29215287
O        7.34593004       1.27493001       0.56910919      -1.31218720       0.71732177       1.25258156
O        2.26049998       3.56487004       4.77942996       0.20559628       0.68355369       0.60422010
O        7.21178998       0.02024926       8.40466999      -1.71788211      -1.20794886      -0.36609291
O        3.99682000       4.00047003       6.80088000      -2.55142176       2.03438113      -1.13543427
O        3.65765004       1.61655003       5.87999997      -2.29811219       1.74520974      -1.16370623
O        8.03107999       0.90900702       3.48720004      -2.92363968       2.34043770       0.71962134
O        0.96500896       9.56232001       7.00090998      -0.47929627       0.15557354      -1.52998514
O        9.76643000       9.65047001       5.04043998       0.00094293       0.23107334      -1.20426037
O        5.73496000       8.85162995       4.66318999       1.24457813      -1.97380516      -3.10703220
O        2.85222005       8.51330998       3.49104001      -0.97097342      -0.76774102      -0.49599328
O        8.71153999       5.01370995       3.71930995      -2.49702541      -2.16893997       0.70478861
O        8.97046997       5.59049003       7.78908001      -4.06250250      -0.16196217       0.33799087
O        2.40988998       0.77045299       1.15768997       1.43056624       1.04836094       0.74755508
O        7.86480004       8.85473996       2.41571997       1.06583568      -2.44815371      -1.65163635
O        6.00710001       5.87095002       8.67631001      -2.19446116      -9.18679252       0.91611094
O        9.82700995       8.22012998       0.41930924      -0.61712772      -2.23545343       4.02846132
O        1.58262998       2.04829003       7.46361998      -2.57168455       2.78430074      -0.18752210
O        1.87416997       6.27362000       4.33241003       0.03124231      -3.87876823       2.07915471
O        5.19132996       3.40430004       8.62540001      -2.60534070       2.04355356       1.98342163
O        2.39253998       2.98753997       9.63979997       3.90686193       0.72369798       0.60809335
O        0.32580923       2.66687996       2.36418000       0.05233045       0.01255406       0.11593394
O        0.15000921       4.69355999       6.02161998       2.30171948       0.44605425      -4.39210366
O        6.61537995       6.32483995       6.51183001       3.86330504       0.43170727       2.17945135
O        7.51569001       3.46109002       8.64930997       2.12205079       6.19901462       0.10030559
O        8.31718999       2.07154003       7.18599002       1.03608370      -3.19629657      -1.37612438
O        6.27449001       8.58534999       0.42780919      -0.39785931      -0.33256575      -0.65875125
O        5.66209997       6.06299996       1.25078998      -1.12978209      -0.03780864      -0.37845549
O        9.57123002       9.88154001       8.88480001       2.59609374       0.97992093       1.74909989
O        6.66625997       3.32358000       3.69816001       0.24992317      -1.91707900       0.01501203
O        3.03547999       9.31151997       5.63005998       0.42104064       1.30187900       1.50356230
O        1.99191001       1.10510002       3.90018000      -0.00507365      -0.11586207      -2.70805196
O        1.49639997       7.07474001       1.59935002      -0.07713428      -8.03421923       2.12259901
O        9.75752995       2.20197000       5.06197995      -1.14473289       0.11584755      -0.54948048
O        5.74695003       1.24852996       4.44491002      -0.81423053       1.67760768      -1.48885676
O        7.97994998       7.41079996       9.12152996      -1.44145259      -1.22309503       2.62364150
O        5.30592005       8.34756996       6.92614999       1.56039374       2.69673104      -1.02303023
O        5.36460999       4.94439997       5.01111000       0.04802311      -2.62544423       0.70149533
O        1.87552005       7.65306000       9.13894003      -1.16168159       0.01919707       0.96859182
O        4.04108996       4.47374001       2.88720003       2.21279990      -1.45272125      -0.78566951
O        6.55858002       3.82168999       0.89112705       0.37547933      -1.44572518       3.31313929
O        5.88810003       2.46189996       6.54793000       1.75102809      -0.16777138      -1.96027861
O        9.48935999       6.98226000       4.36483996      -0.96930663       3.76188832      -1.64030792
O        9.69791005       5.68880002       9.91856000      -2.17235643       2.18037876       2.23172691
O        4.70065997       1.76580995       0.28520922       3.16243337       5.44555050       1.36621398
O        8.73158995       7.94696000       7.02330004      -0.48460418       0.66499637      -1.79066775
O        1.22950997       4.97100002       8.16053995       3.59105643      -0.27264925      -0.85417085
O        7.54287003       9.80238995       5.81782005      -5.25043152       4.54562166      -0.36575542
O        4.35078004       8.23153995       9.05465002      -1.87140487       0.10057564      -0.75550588
O        4.75641999       0.90055000       7.96334997       2.47832159      -2.49428125       1.69123624
O        4.53886998       6.62632997       3.51895000       2.84945794       2.59069054      -0.62669508
O        6.94252003       6.70205000       3.89753004       1.09350613       2.44667828       1.58740284
O        3.56303003       8.72418002       1.36153004       4.62853351      -1.66180389       0.27912561
O        3.06029999       5.36647998       0.80174798       0.27237813      -1.81336941      -1.27016054
O        3.64382995       6.95275004       6.68288997      -0.42015577      -4.65432431      -1.38751390
O        7.83566996       5.91753997       1.69955998       1.76973197       1.04236343      -1.44432930
O        0.56552897       4.98228997       2.25454002       1.44623517       1.86764376       1.06083053
O        9.67805002       0.55025403       1.20189997       1.52673803       0.53392497      -0.20399507
O        0.62559399       8.95328002       2.88614995      -2.52320301      -1.22212202       1.28234381
O        7.81069996       4.14344998       5.96044004      -3.38949645      -5.30103481       1.04815560
O        1.12377002       7.10745997       6.56799002       1.15374480       0.27238216       1.62159923
O        2.51620004       0.25150919       8.50730998       2.39624552       2.01548030       4.48743937
96
Lattice="9.94872675 0.0 0.0 0.0 9.94872675 0.0 0.0 0.0 9.94872675" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.49045429 stress="-0.12512582522262705 -0.03600195491630532 -0.0055369859257903865 -0.03600195491630532 -0.21998055343861878 0.0012016023171270082 -0.0055369859257903865 0.0012016023171270082 -0.18568237245994398" free_energy=-2711.49045429 pbc="T T T" config_type=wetmd 
Hf       8.53487001       9.70844003       6.94147000       2.55948423      -1.08041038       1.34170734
Hf       9.26506995       3.59338002       7.53011000       0.49935805       0.97167100      -0.07987860
Hf       5.90521997       7.60667002       8.55090000       2.82570844      -1.69331735       0.69922308
Hf       9.71129004       6.80661003       2.29597004       6.05566301       2.20686785       2.49667702
Hf       0.18477323       0.92200601       3.07438001       0.88270469      -1.00336118      -0.16324070
Hf       6.48632998       2.06566000       1.95921997       1.37284178      -5.27764170      -0.31161574
Hf       4.15683004       3.15919997       4.03715004      -0.00743891       0.63322632       4.07053358
Hf       8.41736998       6.04718999       5.87321999       1.57904779      -6.19646657      -1.88492406
Hf       3.65531999       0.01954328       3.40047003       0.65712471      -1.82147461      -1.76186575
Hf       0.65982503       3.93261001       3.93680002      -0.86686906       2.92834321      -0.12480000
Hf       5.78342000       4.50495001       7.24738002       1.30853608      -2.77945504      -3.10526479
Hf       5.51499997       8.07891002       1.96561004       2.33996805       1.49629981       2.01162774
Hf       1.70270001       8.38286998       0.78220004       2.55129888       3.12316543       2.69015788
Hf       8.16392000       9.57367000       0.67066904      -2.40293971      -1.12543231      -3.52412868
Hf       7.76430004       8.76020002       4.24196000      -0.48928659       3.24782141       1.50604444
Hf       3.21358996       6.11461998       2.82778003       2.39049762      -3.42896926       1.06023468
Hf       1.38237001       4.34010996       0.27507324       0.91784192       2.40690295       2.58188861
Hf       7.41506003       5.43833001       0.25357325       4.47045149      -1.85835368      -5.69388010
Hf       1.56379002       8.10103002       4.88766997       0.22146035       2.86318544      -2.88154790
Hf       7.83394998       2.46426997       4.83622998      -1.40829623       0.74698416       3.14859658
Hf       2.92121001       2.77601004       7.99057995       4.98916341       0.12460421       2.23947792
Hf       0.86814699       1.31616004       0.04026329       0.31690219       2.57528885      -2.46873803
Hf       5.13185003       0.66344099       6.24211003       1.68620661      -1.83099562      -0.75887507
Hf       1.59241997       1.28386996       5.99138003       1.18611741      -3.03995295      -4.10815123
Hf       4.62020004       3.78008996       0.57617325      -2.86388858       2.27368644      -1.27460081
Hf       5.07675000       7.21088003       5.35320999       5.11802102      -0.67268564      -5.48508193
Hf       6.83310996       5.16305003       3.15933000      -5.15288949      -1.80659364       2.77560416
Hf       4.20775996       0.27047325       0.06637323       2.93671039       3.08051245      -0.10846445
Hf       2.76656004       8.16178998       7.51518004      -1.02452174       3.44770286       0.17190830
Hf       6.92806001       1.73520996       8.49977996      -0.92908124      -0.59964943       2.98055297
Hf       2.21291002       5.02771999       6.34392002      -0.82398554       1.90275886      -1.52425220
Hf       9.81171000       7.14190003       8.40871001      -0.39358721       2.94555430       3.67377173
O        5.71263998       0.16457323       1.97477003      -1.19222583       1.53730723      -0.22613837
O        9.91326999       3.26672999       9.40296000       0.89154448      -3.14703371      -0.14162719
O        4.47258999       2.38727996       2.24188001      -1.29480619      -1.59730047      -1.60784065
O        8.11430003       1.54648003       0.25477326      -1.87717247       0.03638891       1.25425801
O        2.05991004       3.05792004       4.92914004       3.36996432      -0.48343291      -0.75987360
O        7.43953997       9.62330002       8.65338999       2.31038879       1.49205202      -4.69086273
O        3.93003996       4.14079000       6.33886995      -1.03449721      -0.70327606      -0.23419801
O        3.51697996       1.73551996       6.40946999      -1.61616538      -0.50261400      -0.45633271
O        8.11019001       1.05245004       2.92804001      -2.59518808       2.02948495       0.09851674
O        1.00229005       9.39089995       6.53297001       1.06652489      -0.22822741      -0.23441027
O        9.46943003       0.00406326       4.61539003      -2.11180640      -3.09981180       4.24710455
O        5.38070997       8.80972995       3.99959001       4.61645743      -0.35398644       0.31987919
O        3.55904000       7.57902003       4.03671995      -4.65909280      -0.95345537       1.15330145
O        8.38255003       4.55503996       4.11909004       0.96362095      -1.41035720       0.18256717
O        9.19883998       5.70297997       7.61835998       0.20342667      -4.55084478       1.00654004
O        2.59818998       0.49187321       1.21265995      -2.71280143      -0.92579518      -0.24555521
O        7.96004004       8.54143001       2.42157003       0.00813273      -2.19513277      -1.24590363
O        5.79366997       5.41929998       9.07329998      -1.53778821       1.82227555       2.04741622
O        9.81609998       7.97545997       0.76323299      -2.47468477      -0.04451132      -2.03710361
O        1.10048000       2.62372995       7.11092000      -1.72743258       1.25219605       2.00432344
O        2.20398004       5.26224003       4.43550004       1.96092801       3.41264889      -3.26648183
O        4.66155004       3.65217998       8.50734000      -3.07000916      -2.33801595       2.37976692
O        2.80749000       2.70647998       0.17387320      -1.27625062       1.85021952      -0.14454567
O        0.31857325       2.62641999       2.16434998       1.17628947      -1.18981076      -1.02607444
O        0.17347326       4.66652997       5.78990995       1.10020900       0.59320137       1.62835829
O        6.70529001       6.14383998       7.17908997      -1.30479034       3.19525461      -3.10827983
O        7.39638001       3.58946002       8.69722000       1.43490219       2.59004409       1.46535235
O        8.66266997       1.63475001       7.06906998       0.62803946       2.87606875       0.68776365
O        6.25243004       8.87679004       0.17377322      -3.25714420      -1.65111384       1.99399529
O        6.28257995       6.57474003       1.08806001      -1.60188710       0.28920730       0.49277141
O        0.07927325       9.76403003       8.73618996      -0.83972857      -0.37793629       1.12267210
O        6.24225000       2.90039996       3.73481997       1.75340621       2.20149426       0.85844536
O        3.45833003       9.31717004       5.31139997      -0.80244950      -0.03612495       5.50930741
O        1.99937005       0.77989203       4.04501003      -0.03323287       1.87952047       0.13040755
O        1.87700996       7.17557001       2.22593996      -3.86322427      -2.19943060      -3.52597259
O        9.74422998       2.51717004       4.72999996      -1.71857757      -6.22532548       1.34922239
O        4.78713998       1.19303997       4.32848000      -0.29298524       2.59170703       0.49964263
O        7.75699996       7.10498001       8.93518002       3.01429349       0.87411191       3.15173112
O        5.80602002       8.56535003       6.87208997      -1.14001706       1.29551708      -3.28239881
O        5.48177998       5.15044997       4.87450005       0.62452851      -1.15516651       3.14334311
O        1.90506000       7.40810995       9.05044000      -0.52840304       0.47730930      -0.87641144
O        4.39049001       4.51810999       2.78197002      -1.03145588      -0.10488090      -3.62894596
O        6.76466003       3.92232999       1.45358001      -1.23289435       1.05600707      -0.82699322
O        6.37297001       2.46240001       6.81575003      -2.81662359      -1.45086466      -4.84285858
O        0.06427325       7.11049001       4.31417005      -4.24943459      -2.61126634      -0.70203026
O        9.94347004       5.71180001       9.92079003      -0.90641421       0.97553589       0.66436786
O        5.37472999       1.98996999       0.00998325       2.19934516       0.38492218       4.07668598
O        8.23464002       7.77703998       6.55693002       2.61487505       5.50049510       0.41405259
O        2.01851000       4.50943997       8.14482003      -1.72707728       1.07120906       2.32761548
O        7.20370998       0.64100303       5.32792998      -1.37163242      -3.64944440       1.55252936
O        4.22996004       8.71996001       8.81831004      -3.28794006      -2.39007094      -0.80431229
O        5.12580001       0.95692903       8.16362004      -1.61136383      -2.32529063      -0.67008700
O        5.30926995       6.43153000       3.17477003      -0.74220131       4.08557198      -1.29564259
O        7.32895002       6.84389995       4.54150999      -2.45878575       2.30865131      -2.81973225
O        3.65964003       8.47229004       1.73729999       0.87237224      -0.22216515      -2.10616778
O        3.04054002       5.45327996       0.14267320       1.84773457      -1.29225163       3.51774678
O        3.78186004       6.79751998       6.59050996      -3.72590791      -1.80212521       3.63777973
O        8.27787998       5.81939002       2.11005003      -2.04720423      -1.90412678      -2.48944911
O        1.03196998       4.69586996       2.29508003       1.46167144       5.39209376      -4.25034487
O        9.81689000       0.26897328       1.22561001       4.85445935      -0.35874160       2.43313609
O        1.04116997       8.83832001       3.09266000      -0.57944266       2.40578145      -1.52452051
O        7.70499001       4.14226003       6.45900003       1.06910171      -0.03186289      -3.21735932
O        1.09120003       7.12859003       6.56306998       2.16914519      -2.54615785       2.29842436
O        2.47394003       0.89622896       8.61365000      -0.36294620      -2.17814051       0.45073371
96
Lattice="9.94053783 0.0 0.0 0.0 9.94053783 0.0 0.0 0.0 9.94053783" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.62762364 stress="-0.21468549323747566 -0.012165477393040237 -0.011343170012632856 -0.012165477393040237 -0.1892308266042575 0.00701907721908009 -0.011343170012632856 0.00701907721908009 -0.23945690047482684" free_energy=-2705.62762364 pbc="T T T" config_type=wetmd 
Hf       9.05234998       0.10486214       7.02178001      -3.29703349       4.71368648      -0.02295232
Hf       9.63112000       3.63809002       7.26968997       4.04449192       0.33414502       4.42121420
Hf       6.01138001       7.57180001       8.13392997      -0.19342034       2.31024642      -1.44483624
Hf       9.44114996       7.17548001       2.15290001       3.95028927      -0.51467437       1.51996316
Hf       0.00828216       0.40932600       2.78744003       2.39311383       4.93476846       3.90595374
Hf       6.39932998       1.70355997       2.38002997       4.32676937       2.09123654      -1.96165644
Hf       4.33101002       3.54554998       4.57177999      -0.41257051      -4.98484831      -1.28998086
Hf       8.39998996       6.31553999       5.89636004       2.36952425      -1.91378696      -2.09253502
Hf       3.42949997       9.70955005       3.66186998       0.17628889      -1.73568086      -3.98176270
Hf       0.27336201       3.91587000       3.97941996       2.69987311       2.74237867      -1.05454636
Hf       6.02721002       4.57413003       7.22406002      -4.13200091      -2.58231184      -2.94432508
Hf       6.16720997       7.49804997       1.42589003      -1.17197372      -0.57627858       0.34904200
Hf       1.93235000       8.50309998       0.63553397       0.94311661       0.88397466       3.47274173
Hf       8.17668999       9.50355000       0.07199385       0.52563651       1.17503442      -1.14537642
Hf       7.15445001       9.24976996       3.82307995      -0.01717555      -1.77998547       2.04306677
Hf       3.09509003       5.99113004       2.63655996      -2.17607149       1.91369019      -4.79593510
Hf       1.37184005       4.81257998       0.25456216      -3.04780237      -1.07091657      -2.24745055
Hf       7.67810999       5.36757999       0.02087215       2.47213631      -1.98210746      -3.77560949
Hf       1.08049004       7.98726996       4.88008001      -1.93387371       3.13498905      -2.20015399
Hf       7.67810999       2.19755003       5.45994001      -0.15838266       2.45486512      -6.36754262
Hf       3.18053005       2.48793003       8.05863000      -2.02900157       1.51412213       2.33128702
Hf       0.58114999       1.58482999       9.64830003       2.41941035      -0.70737114      -1.91996851
Hf       5.25791001       0.44637995       6.49050996      -2.53386060      -2.98711581      -4.17873589
Hf       2.02648003       1.05555997       5.80343002      -4.89772791       1.91017498      -1.28085369
Hf       4.72360004       3.68229003       0.94836220       0.65778493      -1.30168400       0.81458185
Hf       4.92602000       7.07949001       4.79769999       2.59780729       3.88014608       6.44204206
Hf       6.88441997       5.14491005       3.45567996      -4.44356310       2.25931722      -4.05923942
Hf       4.39368005       0.11476222       0.70606219       3.51362035       3.81546656      -4.83761759
Hf       2.87939001       8.76328003       7.68534004      -0.61162371      -0.59669644       2.03144545
Hf       6.56625000       1.97088002       8.55831002      -0.87908428      -1.06491014       7.43510482
Hf       2.39794998       5.47478998       6.05148004      -0.39078042      -1.27239933       9.32091906
Hf       9.82848998       7.29974002       8.57889996       2.08073242       1.45015747      -2.20022603
O        5.71117000       9.73033005       2.45450001      -0.36692426       0.14996866       0.23326740
O        0.00234219       3.37977004       9.48061996      -1.43891257       3.21921369      -0.64970619
O        4.57328996       2.05505997       2.33176001      -6.52988387       1.98117501       3.04942666
O        7.94627001       1.43244005       0.80436218      -0.77332090      -1.64916952      -0.93105893
O        2.18939004       2.94435003       5.34629998       0.44084290       2.83179168      -1.67083754
O        7.71694002       9.30073002       7.96952998     -10.45242094      -2.78864825       4.94424447
O        4.08500000       3.83007004       6.69226003       0.92991976       0.24739219      -2.45665021
O        3.41040996       0.81741997       7.13872000      -3.56850830      -1.18785034      -2.66579582
O        7.91504996       1.15199998       3.59481996       1.47920547      -0.32905742      -0.66252760
O        0.33700998       9.65701997       5.88377005       9.70572628      -2.37771752      -6.29807733
O        9.14708997       9.05378003       3.81595000      -0.06916518      -3.50461968       1.51590209
O        5.16078002       9.20027999       4.53503002       2.41476723      -2.29055125       3.29125893
O        3.17139996       7.33297998       4.05315002      -2.11488110       1.15122564       2.76971572
O        8.21084001       4.26021998       4.20170003       5.01335190      -2.41551711       3.28285259
O        8.88191996       5.78001996       7.85118002      -1.29219636      -2.24975731      -0.25742635
O        2.82865002       0.11896219       1.47785996      -4.98114809       2.01295278       5.45770773
O        7.86780000       8.58325004       1.78613999       0.14274563      -0.56265114       2.07505624
O        5.63470003       5.73084998       8.50456998      -0.35762922       3.59166542       2.72559562
O        9.78050998       8.04019000       0.40676005      -0.21053007       3.03850294       1.60537880
O        1.29354996       2.01110003       7.58626002      -2.65379753       0.54462090       0.55952916
O        2.14039999       5.26548003       4.27726005       0.72393776      -2.13414613      -4.50884623
O        4.60046003       3.22995003       8.96682000       4.50667693       3.47727268      -0.81274969
O        2.44505003       2.62978002       0.06986220      -2.07378593      -0.43954930      -0.58112598
O        9.90053999       2.42073995       2.99510999       0.45202297      -1.38035865      -0.83523775
O        0.36316214       4.92884003       5.91261003      -2.18294385      -1.79063986      -0.03057806
O        6.65267005       7.00394997       6.21760005      -3.21937018      -0.72015691       3.80810730
O        7.14507002       3.77353999       8.92029997      -0.58243551       0.11583852      -0.24223145
O        8.44028999       1.73358000       8.19539003       1.23859651       0.75767608      -0.61316385
O        5.96315995       9.08439002       0.39106215       4.46897610      -2.74347314      -4.51210188
O        6.07948999       5.31727997       0.85174504      -5.43441164       2.73748562       1.76029167
O        9.85680003       9.54930997       8.60052003       1.01404977      -1.54835441       2.41263869
O        6.07761998       2.41508001       4.25351001      -2.70640284       2.09524545       2.01057293
O        2.82714999       9.07264001       5.51365997      -0.91423954       0.86851104      -0.13501289
O        1.73133999       0.77301698       3.87740002      -0.65838317       0.16111743      -1.21297844
O        1.69944001       6.58537997       1.18305999      -0.31235745       0.72622931       1.97751832
O        9.46319996       1.98927995       6.01101996       2.22799745       1.95174216      -1.55544740
O        3.93066003       1.18330999       5.01261998       2.00609819       2.87026272      -1.01505470
O        7.50474999       7.44384998       9.40501998       0.19935317      -2.36334531       1.66715166
O        4.81682001       8.58451000       6.99087001      -0.08882018      -0.40122821       0.79747355
O        5.65159000       5.02955001       5.05422998      -0.16044889      -0.80480920       0.55490655
O        1.92847001       7.43085999       9.02603002      -3.20038302      -2.00594505      -5.27245404
O        4.58603005       4.69155005       2.74381996      -1.56318093      -1.06490027       4.06985537
O        6.68347001       3.68105999       2.32467996       0.86813796      -1.93938177      -3.24439423
O        6.19221997       2.08115001       6.59722004      -2.40338724       4.49577954       4.93292482
O        9.69989003       6.61568996       4.39816999       1.46277934      -0.33160156      -2.62672524
O        9.43775000       6.04816000       0.18566221       3.11531572      -3.29970487       1.24017643
O        5.53023005       1.82810000       0.53876214       2.66015252       0.01987461      -2.80829481
O        8.85962005       7.93859999       6.53289005       2.93172941       1.12133950       1.55688016
O        1.73513996       4.78442002       7.92525999      -0.35582402      -0.99508841       1.32842874
O        7.35467998       0.32337802       5.77080001      -1.28841033      -3.02918635      -0.77685167
O        3.81331000       8.46486996       9.40406003       1.90600086      -0.30136001      -0.13080921
O        4.67213002       0.75410600       8.57804000       5.57005050       0.69671073       1.11347134
O        5.29316999       6.98819998       3.02692001       1.46906351      -3.44352930      -2.72374167
O        7.39093998       7.25129003       4.01042997      -0.52958027      -0.16530753       1.56231355
O        3.68256001       7.89727002       1.94527995       0.37362904       0.91071418      -3.07860686
O        3.09486001       4.75473002       0.82286221       4.23615095       1.00340074       1.42439184
O        4.04977998       6.39414996       6.38729000      -0.13266348      -0.93067219       1.35111460
O        7.88923001       6.13133000       2.02108003      -1.16676148      -1.40102665      -1.58530256
O        0.75824196       4.90363003       2.27701001      -1.50372850      -1.47986970       1.19968487
O        0.08326214       0.17676215       0.97657802       0.78941547       0.54672189      -0.92459703
O        1.36009003       8.54203000       2.78796996      -1.80996871      -0.80518926       0.58873312
O        7.79579005       4.04902003       6.63253997       0.34601002      -0.40477387      -2.37441481
O        1.72990001       7.40059999       6.58736996      -1.50379043      -2.56444900       1.45718326
O        1.96374003       0.23963605       9.17353001       3.06324366      -1.92847686      -1.41701133
96
Lattice="9.93906059 0.0 0.0 0.0 9.93906059 0.0 0.0 0.0 9.93906059" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.17270352 stress="-0.16523527912160635 -0.015648904699084223 -0.024302619988648883 -0.015648904699084223 -0.16570100021646753 -0.00304274889965989 -0.024302619988648883 -0.00304274889965989 -0.14739405279305898" free_energy=-2705.17270352 pbc="T T T" config_type=wetmd 
Hf       8.56028995       0.07203940       6.75999004       0.63770068      -2.70152968       2.73515095
Hf       9.63343000       3.74623996       7.38738996      -2.25743585      -1.20365752       1.14714456
Hf       6.47953997       8.18923003       8.16749003       2.16076877      -4.36480304       1.57693064
Hf       9.57892996       6.90375000       2.22050998       1.75300569       2.43387045      -1.16771199
Hf       0.24283938       0.84027303       3.22711000       0.15607833      -3.74700895      -2.80347899
Hf       6.56946998       1.97377001       2.26390998       1.41004157      -4.00272886      -0.68729216
Hf       3.92939001       3.06032998       4.27162000       2.16707341       2.86994334      -2.59668822
Hf       8.45192000       5.87594996       5.76355002      -2.33906545       5.66957660      -3.72925485
Hf       3.76668004       9.66629997       3.70165999      -0.22504129      -1.92115872      -4.72157512
Hf       0.56393942       4.24832999       3.76916997       0.25630188       2.06383953      -3.07300821
Hf       5.79335001       4.52649001       7.15206998       0.31941191      -1.10652301       0.34800768
Hf       6.09739004       7.41290999       1.21680003       0.58580475       0.45716323       0.43942087
Hf       1.93725003       8.68180998       1.09211004      -1.42245672      -4.64528778      -1.71607136
Hf       8.34432997       9.66329002       0.37783945       3.09235735      -4.81010333       2.45946751
Hf       7.15469995       8.67937004       4.05036001       1.68655996       3.22212923      -2.54932248
Hf       3.45055997       6.12593999       2.58481998       0.72104347      -1.05343346      -0.15609885
Hf       1.20959003       5.13507002       9.86850002       1.41050436      -0.98618716       1.64019110
Hf       8.04070002       4.96416996       9.64625000      -3.53123676       1.83383582       0.01903464
Hf       1.22880999       8.14885996       4.95723995      -3.61663785      -2.06659290      -0.53962397
Hf       7.75727001       2.49904996       4.95359003      -4.51945826      -0.27419492      -1.03006936
Hf       3.33072004       2.56071001       8.14797001       2.61349415      -0.88521692       2.12114863
Hf       0.66406402       1.60871001       9.27903998      -3.86656808      -4.97467450       8.16943036
Hf       5.06658999       0.41363945       6.34589001       1.06119470       2.34296644       2.24565967
Hf       1.27005004       1.60148998       5.88535996       1.86595039      -3.27931257      -0.98272930
Hf       4.05714004       3.45125997       1.23130002      -0.59649502      -2.60811982      -5.21078014
Hf       4.97011004       6.90027998       5.50639998      -3.47646453       0.66400595      -1.30296920
Hf       6.55472995       4.93728003       2.70901003       1.05337707      -0.24175376       4.86239069
Hf       4.20817997       0.03899938       0.47553942       1.18641238       0.44699651      -0.26906632
Hf       2.72832998       8.72975998       7.59650004      -1.16165817      -0.67243220       5.83787556
Hf       6.77027001       1.86079003       9.15319000      -1.44946710       5.80586488      -3.70064865
Hf       2.38720999       5.12403995       6.50174999      -2.32264306       7.13620855      -1.62637253
Hf       9.92994001       7.55408997       8.16837003       1.63278134       2.30241397       7.36785316
O        5.82885998       0.16173943       2.87274999       1.48983231      -1.06088647       0.11641798
O        9.63075004       3.54929996       9.49153998       1.27679355       1.10622582      -1.60465302
O        4.13135997       1.85019996       2.66711004      -0.24602705       3.22213615      -1.14349861
O        8.13456003       1.68559003       0.72438796      -2.83581655      -0.41207823      -0.22315906
O        1.23701001       3.59184003       6.07303000       0.48063609      -5.76551434      -3.62837512
O        6.96108000       0.30463936       8.12098000      -0.50670070      -6.17346252      -1.61079093
O        3.46810996       3.70560998       6.20298004       5.43864899      -5.79336388      -0.15621836
O        2.96721997       0.94726404       6.96163002       0.80042375      -0.99247130      -1.27903013
O        8.30932997       1.41901996       3.35773003      -0.50770358      -2.73295997      -0.53870028
O        0.62807896       9.32814003       6.52277001       2.23992922       2.04072447       3.19681997
O        9.14733997       9.17251005       4.88806995      -2.35699861      -0.83876255      -2.60827868
O        5.29706001       8.88244999       4.84865999      -0.72750953      -2.38568632       0.84507762
O        3.43409999       6.05890004       4.53066004      -0.78085391       1.63026258       2.16704869
O        8.68505995       3.59579002       3.56413003      -1.49812210       0.88006259       0.50950409
O        9.02354003       5.84818996       8.02525998      -0.41682520      -5.62582232      -1.77229038
O        2.78609997       0.12873936       2.03757004      -0.44872455       3.66797808      -0.01471233
O        8.31881998       8.76306001       2.24218001      -2.86830295      -1.22928176       2.29538889
O        6.43615000       6.22401000       8.82247999      -2.09238096      -4.01805250      -1.53997286
O        0.11613941       8.47356996       0.83431496      -3.86555525      -1.19426814      -1.76452742
O        1.35431001       2.26013999       7.78243999      -1.22947465       0.05870511      -3.22788593
O        2.54022998       4.22596999       3.41687997       1.09362352      -0.54205172       0.75915169
O        4.94997002       3.47100998       9.03716996      -1.05556928       0.65593537      -3.24489704
O        2.65150005       2.26390004       0.11783939       0.01858825       0.72614687      -1.34079869
O        1.28096004       2.36236999       3.97378998      -0.29036989      -2.62228064       1.04216192
O        0.16273940       5.14751005       5.90846997       1.01397807       2.34916252       1.17316685
O        6.60880997       6.91192995       6.42890999       1.73997744      -0.56373343       0.69735508
O        7.53542004       3.52820003       7.89561001      -1.72142659       3.73259072       6.62174634
O        8.61201998       1.68104003       8.10594001       4.18352822       1.11113376       1.32855974
O        6.24278995       9.12228002       0.46210798      -1.26395971       4.64651745      -2.65439673
O        5.00198997       5.96070003       1.41868998      -0.27490873      -0.55966797      -2.47938016
O        9.51699997       9.61266999       8.69583002       0.28732940      -0.11648699       0.19320706
O        6.16553999       2.97473996       3.83295995      -1.08231246       0.49279515       0.74505820
O        3.03915998       8.45864000       5.67533996       2.57989715      -1.64139566      -1.07180608
O        1.91916998       9.93289996       4.54862002      -1.92259016       4.90477162      -1.04602906
O        1.87283001       6.64917995       1.90625000      -5.33426935       2.39758737      -1.93830138
O        9.10233004       1.70983995       5.99772999       6.40894541       2.13397736      -1.71906597
O        4.10917003       1.14303997       4.79633004       0.95967882       3.21852153       4.28773017
O        7.77444998       7.56574998       9.64377001       1.58290124       4.68102671       0.44707795
O        4.70394995       8.58898998       7.40083999       1.37169443      -0.57160478      -1.89257913
O        5.75510003       5.07246000       5.02728995       0.06466893      -1.06105650       1.97547431
O        1.66341003       7.37180005       9.28291999       0.13430636      -2.06226486      -1.52909727
O        4.69247997       4.39020005       2.67677001      -1.40574304      -1.03468597       5.80896680
O        6.34579003       3.73638995       1.01878999       3.02222749       1.30782631       1.46593659
O        6.11969002       2.39433003       6.53050995      -3.16727833       0.24600050      -0.05585990
O        0.44893942       6.37663998       4.01343998       4.11217024       0.75282602       1.78691444
O        9.56034998       6.03522997       0.29093936      -1.17312424       1.53236143       2.32946790
O        5.47353996       1.79761001       0.66223941      -2.34037647      -3.23457088       0.95107355
O        8.47338002       7.88417999       7.12951000      -4.94680471       3.43193885      -3.90023193
O        1.99083001       4.29843995       8.15996000      -0.32363339       1.90686659       2.70173714
O        6.87263001       0.41113938       5.49812999       2.75968642      -0.99321316      -0.33306046
O        3.71022001       8.22177002       9.58926996       2.15183154       1.22583108      -0.59967598
O        4.70226001       0.70626100       8.62808001      -0.36761607       2.94343547      -1.96697186
O        6.20853001       6.91570004       3.51545000      -1.21109904       2.44822876      -0.50911305
O        8.44125996       6.04108000       3.53138997      -5.02208420      -0.98048404       2.82810252
O        3.96718995       8.26261996       1.95509005       2.55806533      -2.57561042       2.81866708
O        2.72501997       4.90735004       0.87543902       5.87263792      -2.07018905       0.88442355
O        4.17901002       5.83479996       7.19016004       0.41879856       0.88727010      -0.73573816
O        7.37034000       5.97236004       1.41087003       4.27461681       0.33622945      -2.11728183
O        0.64709695       4.07249002       1.80421998      -1.41535768       1.87547730       0.56280660
O        0.39373936       0.83420195       1.32087998      -0.17463054       0.69844233      -0.01884640
O        0.95582196       8.48181998       3.02971002      -0.67831148       1.88010315      -0.41069683
O        8.00146995       4.10545003       5.99120997      -0.35786992       1.09177272      -0.12474562
O        1.25009002       7.04044996       6.87912002       3.44634235      -0.66062914      -2.61356896
O        2.12677002       9.89764999       9.26590998      -0.85666098       1.58756884      -0.23175142
96
Lattice="9.93850501 0.0 0.0 0.0 9.93850501 0.0 0.0 0.0 9.93850501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.06737134 stress="-0.1653126316546486 -0.010743256022176505 -0.016107560118505507 -0.010743256022176505 -0.17929943707864146 0.01803836536796381 -0.016107560118505507 0.01803836536796381 -0.2541585620545837" free_energy=-2706.06737134 pbc="T T T" config_type=wetmd 
Hf       9.19776001       9.91020999       6.73024001      -2.28002912       1.36191389       0.74690758
Hf       9.47677002       3.89980000       7.23722998       4.61060585      -1.63773057       5.13446665
Hf       6.39857003       7.80617998       7.99403004      -0.45966293       2.83003425       0.85528110
Hf       9.62660004       6.91320003       2.42278003      -3.02617318      -1.29866554       1.40919827
Hf       0.26899498       1.00983997       3.22749005      -1.75868154      -2.08083852       5.70389053
Hf       6.59545003       1.77181004       1.80237005      -1.34878373       3.45599942       6.44460329
Hf       4.23518001       3.36708996       4.25323003      -1.60549966      -3.30894809      -0.16009814
Hf       8.41150003       6.52200000       5.92310996      -0.40671235      -5.43073927      -0.67330460
Hf       3.75567001       9.56453000       3.35481999       2.08486123       3.75475363       0.07159722
Hf       1.07499998       3.93779003       3.60443001      -0.09229304       2.35751023       1.74234497
Hf       5.50741003       4.52140001       7.27389999      -0.76126477      -3.33709622       1.30081722
Hf       5.81732998       7.89428999       1.60979004       0.69240930      -2.43005658      -4.03749141
Hf       2.15597997       8.47532004       0.87465602       0.47672077       1.07036675       2.09511941
Hf       8.31028997       9.66628002       0.97020203       2.80158075      -3.47311444      -0.79473068
Hf       7.26067998       8.83459998       4.19277997      -0.50874955      -5.31649045      -5.17524613
Hf       3.56368999       5.97019999       2.35747004       1.22145458       0.69518687       1.88313410
Hf       1.29872001       5.06518005       0.29239499      -0.36398613      -1.01723816      -0.12079180
Hf       7.79117999       4.90386002       9.81944997      -1.33790128      -0.25480780      -0.69888366
Hf       1.15798998       7.99832000       4.84091997      -1.44716770      -0.73938885      -1.07482397
Hf       7.47163996       2.87800003       5.37878003      -3.18778460      -9.62200471      -1.95593581
Hf       2.73476998       2.46485002       7.89679996       4.03085907       5.14182344       0.47092544
Hf       0.35439496       1.59442999       9.47467001      -2.41540675      -0.42036173       5.36320564
Hf       5.18337998       0.27420902       6.26829998       0.33506544       5.32155690       3.34730247
Hf       2.13632995       1.26271002       5.41867001      -1.73498398       3.07972665       2.07512049
Hf       4.38087999       3.48223003       0.99854803      -2.31538078       5.82750952      -0.85930365
Hf       4.42255999       7.14363004       5.18455004       1.34690515      -4.04680914       3.05830421
Hf       6.81184000       4.87496004       3.12341005       4.49890229       3.36669853       0.54011334
Hf       4.12906998       0.70449500       0.39089502      -1.14489494      -5.33463247      -2.67883265
Hf       2.66638998       8.62060001       7.81238001      -0.73421900       0.59280200       0.74773034
Hf       6.77832995       1.50738001       8.83396004      -4.43223428       1.70939076      -9.45694303
Hf       2.11531995       5.28999996       6.37329999       4.40344915      -4.82248550      -0.11987299
Hf       9.60021997       7.45553004       9.09253002      -2.67642473       2.14890621      -3.75913649
O        5.71227999       9.46533000       2.75500000       0.94662337       1.90899158       1.72365697
O        9.39950003       3.71106003       9.42536002       2.43944896      -0.74775579       0.46045532
O        4.47007996       1.59416999       2.18773001       2.87647219       3.14726668       1.55538625
O        8.24989000       1.75888998       9.88795757       2.89254378      -1.89817606       4.13355192
O        1.17212999       3.33377003       5.84685003      -3.24907383       2.02547399       0.16130266
O        6.82911004       9.76173001       7.26707005       1.14233725      -0.86190227       4.11114871
O        3.32485003       3.21865998       5.97708996       1.14655919      -1.76325025       4.30153344
O        3.03559998       0.69499498       7.12804000       0.08393945      -0.20909577      -1.11021263
O        7.97008998       0.65239497       2.66233000       2.91400031       0.04520972       1.43871576
O        1.10570997       9.11113003       6.75765001       0.96306657       0.55326993       1.16515674
O        9.30255995       8.25651004       5.66558998      -0.26501415      -0.18593652      -2.14989774
O        5.27103004       8.83653003       4.88532998       1.10021982       2.26188915      -2.22497966
O        2.83708997       4.87660000       4.49858995       1.31632152       2.07077504      -0.81810468
O        9.19533004       2.93967005       4.10472998       1.14706813      -0.70395071      -1.95883629
O        8.69287004       5.76221998       8.21376999       0.46037376      -2.42264848       1.43157286
O        2.74607999       0.35259500       1.75846004      -2.82920615      -1.17649966      -0.20534935
O        7.67116996       7.97981003       2.34041000       1.40582667       3.45182810      -2.11361392
O        6.25535001       6.01650001       8.24279997       0.32797703      -2.43108715       2.54252685
O        0.02364500       8.54005996       1.01644003       1.26860810      -0.54681881       0.06141921
O        0.77000595       1.96318997       7.79657004       2.00784619       1.13551352      -4.91694060
O        2.79692002       3.79203003       2.56143003       1.36734093       2.04978160      -3.85474694
O        4.26933001       3.84040004       8.68225999      -0.10882070       0.26050188      -1.50179996
O        3.06339996       2.33032997       9.82726998      -4.06727562      -1.02878037       1.15808034
O        2.11269003       2.13837997       3.63619000      -4.16844151      -1.44752206       0.54361582
O        0.38789498       5.78094005       6.70006005      -4.82389591       1.04333698      -1.56720269
O        6.23917997       6.99050997       6.03613999       4.40669985       0.48124287       1.39480189
O        6.79681000       3.58161995       8.70693998       1.05177907       0.18353183       0.08889702
O        8.21406000       2.10786001       7.01423001       4.08239432      -1.84201632       2.31451060
O        6.51857003       0.25789496       0.62179501      -2.08642069      -3.13018071      -2.47770963
O        5.31414000       6.17729995       0.95503199      -2.21168614      -0.93715410       1.74406471
O        9.56845998       9.84323003       8.84309998      -2.70320539      -1.81922221      -0.23646185
O        6.55876999       2.93408997       3.73514998      -0.75743172      -4.47978645      -3.90218717
O        3.21618003       7.55523998       3.73521000      -1.68080016      -1.90152222       5.68447300
O        1.91324997       9.58663999       4.03272998      -0.64813908       1.79411250       0.57049574
O        1.77275002       6.73423996       1.80040997      -0.79447567       0.53308415      -0.34383944
O        0.30719502       0.90953998       5.34093997      -4.03111400      -0.27582648      -0.62151529
O        3.91143003       1.13930996       4.77061995       5.32350903      -0.37872274      -0.59012940
O        7.51560999       7.86534996       9.81587996       0.64853331       1.35819590      -1.07342458
O        4.27272997       8.55159995       6.75545002       0.54722419      -2.38602393       2.11348499
O        5.63997001       4.26847003       5.19826001       1.27464412       2.43388942       1.30614481
O        1.71250996       7.38211997       9.25628001      -0.58988110      -2.73278478      -3.31410434
O        5.09125998       4.37853997       2.76810998      -6.74806722       1.86804397      -1.43958256
O        6.70530003       3.67764002       1.42707997       0.79796797      -1.05665854      -1.78704365
O        5.92966004       2.34789001       6.74514001      -1.28591213      -1.25946208      -1.06927788
O        0.88209499       6.17352998       3.99641995      -0.42399601       0.59050458       1.72989306
O        9.68879003       6.18133002       0.51229495      -2.21664254       0.67564454      -2.60566546
O        5.39273002       2.15233999       0.20799502       3.44968312      -0.01503628      -2.42616266
O        8.39351998       7.66647004       7.30764996      -2.69943656       6.37594459       8.48500173
O        1.62739998       4.39094998       8.30548003       0.62198443      -0.36650350      -0.32497442
O        7.56625999       0.19343501       5.35127999       1.21236359       5.08840527      -0.43629087
O        4.49116996       8.51089005       9.84881000      -0.29272282       0.24163013      -1.28760640
O        4.87396997       0.57487304       8.43212004       0.32355133       0.83341119      -0.10175800
O        6.08953997       6.68023005       3.72307996      -5.21428401       1.05729572      -1.79048789
O        8.31749002       6.46941001       4.01305999       0.22386642      -1.56711185       0.03352022
O        3.68418999       8.29485001       2.04656001       3.44709487      -4.27691139      -6.40869806
O        3.15236002       5.26400998       0.67619501       0.36009804      -2.08514092      -2.77998743
O        4.10657000       5.73067000       6.69416999      -1.48370044       1.58144985       0.09753532
O        7.55680003       5.77608002       1.59122005       2.56675234       0.63558219       0.89999257
O        0.22459501       4.94035998       2.10561997       0.88030666      -5.01974751       0.89670145
O        0.43129494       1.35099495       1.50432005      -0.09862152       0.94799766      -3.58161773
O        9.58526003       8.59745999       3.66227002       0.81231754       3.09150580      -4.67335131
O        8.03567000       4.31466003       6.12513999       0.64480534      10.20834785       1.18578096
O        2.22196001       7.22253004       6.20038004       3.66894869      -0.27592379       1.86558559
O        2.01231003       9.75100001       9.34985004       0.86258808       3.15273048      -0.93011328
96
Lattice="9.93973234 0.0 0.0 0.0 9.93973234 0.0 0.0 0.0 9.93973234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.01105116 stress="-0.1486213446873934 -0.05511357555318037 -0.02877863201310296 -0.05511357555318037 -0.19405315172727805 0.015027730692998016 -0.02877863201310296 0.015027730692998016 -0.22074870303212954" free_energy=-2711.01105116 pbc="T T T" config_type=wetmd 
Hf       8.55178996       9.51855000       6.84822003       3.29027592       0.93501727      -1.93852589
Hf       9.68225003       3.84214996       7.67003004       1.19088200       1.38078797      -0.25411558
Hf       6.06207000       8.09472996       8.18182000      -1.22195916      -7.23043381       2.66206494
Hf       9.43348000       6.97027001       2.03323000      -1.35660067      -8.04589347       3.80937111
Hf       0.37256761       0.22620197       3.20623004      -0.81920764       7.86404015       0.22292984
Hf       6.59364997       1.84102003       2.23254002       0.06539975       0.77476037      -0.62379256
Hf       3.98574003       3.31096003       4.02166004       5.05080992       0.65158903      -0.38689925
Hf       8.52084996       6.27433000       5.84210005      -0.11043605       0.32302557       3.82828786
Hf       3.86417999       9.70175000       3.43190997       4.74330246       0.27547431       2.52483193
Hf       0.60482595       4.26963002       3.82931001       5.30329623       8.40252464       0.28452308
Hf       6.11598003       4.67233002       6.80415004      -3.67648737      -2.49645161       0.44578194
Hf       5.97070001       7.58960002       1.45184005      -0.73481652      -0.08184089       1.28417544
Hf       1.72857005       8.65558999       0.93506501       1.86986390      -2.87546387      -1.21463228
Hf       8.03264003       9.18292997       0.43904195       1.37810709       4.95118946       2.35223860
Hf       7.12616000       8.37176004       4.10716002      -2.23290199       1.45544134       1.06142032
Hf       3.19246003       6.19155996       2.71162001       3.36575167       5.96799383      -4.07864751
Hf       1.27567002       4.68333003       0.70273600       4.28948681       2.80417528       1.55369883
Hf       8.02941001       4.96225999       0.26326763      -4.80889098      -0.45744292       1.76009567
Hf       1.01528998       7.97554998       4.91840996       3.98970619      -1.88036960      -0.16903257
Hf       8.09487001       2.40967003       5.25798999      -0.57612897      -1.96329362      -1.59183105
Hf       3.11956999       2.80132003       8.13420998       2.48055223      -0.52437970      -0.29232511
Hf       0.26236768       1.10622005       9.47225003      -0.35222140       5.98499065      -1.11136850
Hf       5.40406002       0.59786764       6.34092999      -2.31927496       1.17959042      -0.54982604
Hf       1.69496004       1.72170000       5.78403998       0.87520668      -1.39122711      -1.94012677
Hf       4.68353001       4.34782997       0.46598797      -3.48540417      -2.64198006      -2.12603568
Hf       4.46543002       7.09132004       5.30068004       3.21337679       0.33786447      -0.44872465
Hf       6.84936996       4.98981004       3.28955998      -3.40114736      -2.81010264       4.09313930
Hf       4.23429000       0.61794501       0.28306767      -1.08993173       1.39981790       0.50941052
Hf       2.50292002       8.59326996       7.66819000       2.73230740       3.29987884       0.52405574
Hf       6.79266001       2.14932001       8.73087998      -2.84429471      -1.04017278      -1.06546019
Hf       2.38368995       5.22536003       6.34564997       0.56477657       2.32449961      -1.41440178
Hf       9.63729004       7.32364995       8.67793998       2.80996417      -1.50915856      -1.04005101
O        6.02992004       9.45901001       2.96186003      -2.22644363      -0.88993347      -2.83066790
O        0.44856770       3.20427996       9.92608996      -3.28833980      -2.73813837      -1.70401621
O        4.78808000       1.49209000       2.40100000      -6.49263928      -1.70042336       0.05174819
O        8.23045998       1.36607000       0.04535768      -2.12085669      -0.59924706       1.25736088
O        0.73095499       3.63892001       5.64147003      -0.43151924       0.20800108       5.47686106
O        6.64309000       9.78744004       7.87263996       4.04839364       3.95238026      -0.02981840
O        3.36778995       3.33982998       5.90118003      -1.33072782       0.95146015       4.30366010
O        2.82949997       0.52876762       6.85040001      -0.18583901      -0.17093482       0.74611370
O        7.90100000       0.85826766       3.03537002       6.05931834      -1.06208591       2.49051829
O        0.71717604       8.93139003       6.56742001      -1.91082327       1.22204473       4.98003079
O        8.96807003       7.98305995       5.00258996      -1.61759462       3.99693202       0.48522144
O        5.45276998       9.08825004       5.04008004      -1.25486565      -3.45464084      -0.22190262
O        3.37467004       5.57890995       4.46812995       0.74841341      -2.77447489       3.50749566
O        9.75032001       2.87892002       3.43078002      -7.94976066     -12.37671333      -1.86452451
O        8.84207000       5.66609999       8.20248004      -0.37606347      -3.80532955      -3.16534408
O        2.48212004       9.90843998       2.17940997      -1.43330020       2.58653432      -2.42501635
O        8.01178995       8.37056996       2.28965999      -1.09531667       0.48049937      -1.27422620
O        6.50656002       6.36294997       7.27873996       2.26956732       0.78265524       4.84754448
O        9.74106999       8.06206999       0.57326770      -0.22803781       0.96639324      -1.83920881
O        1.23741000       2.32712999       7.78103996      -2.43124541      -2.70880584      -0.59396821
O        2.16830003       4.75242995       2.71980995      -2.28831629      -7.87533745      -3.01862131
O        4.93517004       3.72963000       8.30365001       1.06952105       1.87681400      -0.47013855
O        3.10487996       2.89378002       0.10186765      -0.88485206      -0.67928483       0.97167832
O        2.34619003       2.49017003       4.00654001      -3.87238998      -1.24065453      -1.69100367
O        0.67256762       6.22185001       6.58096001      -2.85180844       0.64120392       2.21699994
O        6.65425997       6.77986002       5.31698001       1.94576273       3.31365236      -2.45292652
O        7.59839002       3.87577001       8.71727001      -1.24519633       0.70801711      -0.22951848
O        8.54475999       2.28518999       7.70717999       3.81716184      -4.20049202      -2.64104466
O        6.13556001       9.56067995       0.47886768      -1.05305471      -0.25056985      -0.42670082
O        5.99172999       5.49500996       9.93319866       2.56481236       4.08040487      -0.03541969
O        9.22285002       9.46778997       8.77422000       0.72435588       0.19871049      -2.03786431
O        6.18718002       3.11528000       3.94492003       4.23770368      -4.66594555      -1.28931712
O        2.95835995       7.81413002       3.86213996       0.92716024       1.66175701       0.23210113
O        2.03626997       9.93752999       4.45012999      -3.10562922       0.71641795       0.90019922
O        1.43896998       6.85579997       1.78354999       2.48002266      -0.25893041      -0.60755714
O        9.69467003       1.10261004       5.55856998       0.41386779      -0.06879665      -1.06969741
O        4.46866004       1.31486000       4.85703997      -1.23853917       1.13181396      -1.46014699
O        7.48929003       7.38476002       9.67696995      -0.28504762       1.24382442       1.33964925
O        4.65127996       8.44631996       7.03686999      -2.57931045       1.12524847       0.22105482
O        5.53577996       4.82142004       4.92264002      -0.92007590       0.69090645       1.35832335
O        1.65342001       7.57123000       9.12254997       0.22065562      -0.07343162      -1.74236583
O        4.88195003       4.44043000       2.33479999      -1.79324543       1.29426859       2.77658051
O        7.05779004       3.59978996       1.57171004       2.67358943       2.68784540      -0.71060445
O        6.53636003       2.36831001       6.59003996      -1.20671257       1.02744772       0.21835642
O        1.04474996       6.17186001       4.36487999      -0.09002280       0.35299061      -0.34661793
O        9.68169003       5.84494003       0.11406767       3.76153994       1.56137386       1.84060079
O        5.45738996       2.16024000       0.32086768       2.85605069       0.55691376      -0.28909188
O        8.16031003       7.67340001       7.48873002      -0.28657174       4.48361412      -3.97869670
O        1.90783998       4.50368000       8.07514004      -0.18634859       1.10455989       0.93533994
O        7.43190000       0.48246765       5.54697995      -1.34911718      -1.45160189      -0.66148000
O        3.96255998       8.72965998       9.60693002       0.14790202      -0.43951873      -2.65366290
O        4.59806998       1.44300999       8.06554005       1.50461971      -2.58965030       2.19447654
O        5.65511003       6.79696998       3.32358001      -0.57758341       0.09641315      -0.77379673
O        8.60347995       5.82807002       3.94530003       0.18174774      -1.30770470      -0.43368519
O        4.22356999       8.05408997       1.92043004      -2.33928972       0.42717522      -0.86910394
O        3.13094005       5.69309998       0.42046767       1.28693013      -2.00960502       0.96636304
O        4.48164004       6.00807002       6.90181000      -5.56830359      -2.48138143       0.18452441
O        7.43455003       6.16716001       2.02554003       1.63861925       1.36469360      -6.61708638
O        9.77766003       4.87613996       2.10578001      -1.58969441       0.30368504      -2.15994980
O        0.13656765       0.07943933       1.25662003      -0.15222878       3.19114653       0.51436550
O        0.30962803       8.37138998       3.04472996       1.45726058       1.28127152       1.31063977
O        8.12084004       4.37541998       5.86859003      -0.07524958      -3.28109908       1.15329634
O        2.56191999       7.56898998       6.07033002       2.49934148      -2.49207721       1.55325478
O        1.94517003       0.23646762       9.52267002       2.19428159       0.01328776      -1.08979563
96
Lattice="9.93943564 0.0 0.0 0.0 9.93943564 0.0 0.0 0.0 9.93943564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.33302665 stress="-0.0980304151059049 -0.005698117599195466 -0.0007200648137181957 -0.005698117599195466 -0.1475374078745264 -0.001248155474270668 -0.0007200648137181957 -0.001248155474270668 -0.18721872744605714" free_energy=-2715.33302665 pbc="T T T" config_type=wetmd 
Hf       8.88450002       9.56334996       6.78516001      -0.05555035       0.75647776      -3.78787310
Hf       9.37843004       3.80779998       7.63545001       0.63559013      -5.33075697      -1.74342224
Hf       6.53917995       7.72436999       8.22629996       0.84901095      -2.57354249       1.53929639
Hf       9.22920005       6.78148998       2.72943999      -3.10593199       1.94170691      -1.57373381
Hf       0.45926435       1.07625998       2.92622999      -4.43981057      -1.11893681       2.96323873
Hf       6.53344997       1.76975995       1.97571997       5.50117324      -1.99966429       0.72867582
Hf       3.54478999       3.34192005       3.83490005       5.46588609      -0.13409970       2.13612253
Hf       8.40420005       6.17062995       5.97655005      -2.01816475       0.70415247       0.14537684
Hf       3.73401001       9.84527996       3.38198999       0.92829055       2.31841414       1.29384316
Hf       0.45216441       4.28671002       3.51250998      -1.96449491      -1.73601357       1.82177231
Hf       5.70127002       4.16781996       6.90920000       0.31078254       3.32007142      -3.07461786
Hf       5.39659004       7.50312004       1.38159000       1.88711285       0.24144522       0.17667577
Hf       1.59305000       8.76752996       1.16031004       0.68302828      -3.29564483       2.64911689
Hf       8.55793002       9.03768998       0.89956435      -6.19000826       8.58762643      -1.04870282
Hf       6.98877005       8.89879005       3.93580997      -0.74493967      -3.62879177      -2.66042599
Hf       3.05425996       6.19597999       2.90694997      -0.58584931      -0.49302424      -3.27261834
Hf       2.12387998       4.90663997       0.26856435      -0.26814267      -0.64079773       2.49150557
Hf       8.25048002       5.18490998       0.11036441      -3.66044145      -1.28084968       3.42512792
Hf       1.17598999       8.34877001       4.75084002      -1.69254586      -0.88601016       2.45138318
Hf       7.57080998       2.23048997       5.20417002       4.01313748      -1.46939517      -1.92857514
Hf       3.08686001       2.55559002       8.42416003       0.54326285       4.65025686      -6.40448162
Hf       0.32606438       1.51908997       9.45415005      -3.19435749       1.50836648      -6.77521572
Hf       5.10844998       0.40522403       6.24227997      -1.81545165       0.51299094       0.42740706
Hf       1.61773996       1.59157002       5.76107998       0.57994462       1.45955864       2.66041382
Hf       5.14415998       3.99524004       0.32436434       1.02574119       1.82683187       3.09214795
Hf       4.70899002       7.10019997       5.42815998       2.21097473      -3.43261536      -0.38981687
Hf       6.59157996       4.62493997       3.20942001       2.02737865       3.44701092      -0.37697436
Hf       4.06824003       0.60956432       0.61576434       2.53922134       2.19878461      -3.57379985
Hf       3.11302001       8.97110998       8.05973996       0.02008342       1.38761892      -0.18226108
Hf       6.77475005       1.32081999       8.68479002       0.50366570       5.20666908       2.30376579
Hf       2.21482999       5.42809000       6.40510005       1.64286067      -3.12801853       5.03024157
Hf       9.92498002       7.55086998       8.71080003      -0.97264095      -5.00498871      -2.39080248
O        5.50381995       9.31538996       2.61178004       3.82000221      -2.75486152       1.53102538
O        0.41886432       3.43507005       9.76973001       0.07972915       0.80640198       0.70800009
O        4.63847996       1.35723998       2.29931996      -2.68012886       1.92458783       1.05838535
O        8.26239999       1.35390003       9.93087003       0.70488450      -0.64433238       2.88270070
O        0.64016595       4.09969000       5.60328001      -0.45394968       1.25851530       0.98986159
O        7.23058002       9.65828996       8.06354001      -2.06091257      -6.25077950      -2.25245347
O        3.31796004       3.31281002       6.28660001      -0.84518271       0.12225257      -1.46483935
O        3.17408999       0.88018305       6.86736004      -0.95264479      -1.83893113       0.52938135
O        8.29149003       0.56196436       2.79823003      -1.83228451       0.58879834      -1.43458403
O        0.92590097       9.69087997       6.57393001       1.66283299      -1.93302456      -0.95640691
O        9.07175998       8.30175002       4.93315004       0.14830018      -1.96297327      -0.04198624
O        4.93840999       8.99931998       4.76513998      -0.38084061       0.34828028       0.88215896
O        2.87187996       5.36044996       4.69161996       3.15276716      -0.70328133      -3.43134038
O        8.71120000       3.03088996       3.66303001       2.76455935       1.27209947      -1.99893252
O        8.81311002       5.46211001       8.19980003       1.70316451       3.46474741      -1.69285076
O        2.15528005       0.64926441       2.04549997       2.39150964       0.36612958      -0.61692548
O        7.54725998       8.11266000       2.19654997       0.16009011       0.92548246       1.75538786
O        6.58318999       6.18499999       6.82200997       1.72112338      -1.30709612       2.64735752
O        9.69084996       7.64099005       0.88565600       5.31962603      -0.34353228       0.61658988
O        1.07950998       2.48986998       7.56765004       0.33214241      -1.53769015       0.34325726
O        2.36996997       4.45358002       2.36453995      -2.69005309      -3.21372676       1.69958556
O        4.86669000       3.33511004       8.41902999       1.30797448       0.36671459       0.05156880
O        3.32794003       3.07596997       0.53506437      -0.90847156      -0.21722454      -2.32483128
O        1.74639999       2.61444003       3.93818997      -3.16474828      -0.46442513      -1.73254934
O        0.89246441       6.75846001       6.67537000      -3.25639207       1.89480810      -0.49791654
O        6.57293000       6.93755005       4.77296003       2.88238668       4.07856439      -1.03331457
O        7.85730000       3.37537002       8.80614000      -1.36408150       0.95147817      -0.54380621
O        8.70133998       1.30165000       7.45960996      -0.84311146       7.74174947       0.81212662
O        6.32649999       9.74720000       0.52076441       0.51446536      -1.37464517      -0.87664294
O        6.09887001       5.52588997       9.56621003       1.94132654       2.49502133      -1.80008420
O        9.48880002       9.45397005       8.71738998      -1.20215401       0.86971607       1.16449940
O        6.21893998       2.44307998       3.75995999       1.50357952      -0.69695971       1.71799651
O        3.12319998       8.01635999       3.49694999      -4.18745184      -0.75932189       3.92536146
O        1.82335001       0.19836440       4.28971004      -1.81252447      -1.54902853       0.14990592
O        1.58108998       6.75928001       1.62761996       3.91343859       1.81600157       1.44050404
O        9.29818997       1.11782998       5.12123000       2.78953783       0.46086953      -0.69343297
O        3.82420005       1.37629000       4.73080003       1.19462700       1.75535688      -0.42972570
O        8.16096000       7.30456003       9.64965000      -5.62246115      -0.33402872      -1.92950856
O        5.30193004       8.33405000       6.96598002      -0.62016913       2.58122343      -0.37653064
O        5.51718999       4.50091996       4.76244997      -2.18773259      -1.08416186       4.11012712
O        1.42191002       8.70870997       9.19738004       6.68116457       0.47424929      -0.13167746
O        4.96230996       3.92917997       2.45553002      -3.47353996      -0.98589931      -1.47803869
O        7.12016998       3.89154002       1.41986001       0.00143507      -3.91750661      -1.56806059
O        6.10371002       2.07393998       6.54353999      -0.36879749       1.12612067       1.60002480
O        0.82412503       6.20530000       3.82801003       0.28690127       1.96273103       2.15186990
O        1.11286434       6.17648001       9.45852002      -2.39776561       1.82354002      -2.94138884
O        5.60456001       1.99289004       0.34966438       0.02490307       1.86954551      -2.02956062
O        8.38632000       7.70739005       7.30878002      -0.46991245      -0.35391812      -0.96503664
O        2.38048997       4.64925004       8.25722005       0.79632480      -1.85525192       0.29772150
O        6.98326996       0.10826441       5.34603996       1.32855062       3.86257739       4.14515917
O        4.30035001       8.27501999       9.43328996       1.33243830      -1.41995921      -0.69144618
O        4.74616003       0.71225002       8.46780002       0.08665093      -0.82475133      -0.77250640
O        5.00389000       6.39747004       3.17267998      -0.20817926       1.83140152      -1.54468340
O        8.24042996       5.39963996       4.22128001       3.64514341       1.12566016      -3.00271151
O        3.71983001       8.94627004       1.55279996      -2.81644158      -3.28629121      -1.77378554
O        3.99498997       5.69828998       0.89484799      -0.92139713       1.66094607      -0.01458702
O        4.44797001       5.63973001       6.85333997      -3.44237875       0.54794319      -0.09945339
O        7.20714005       6.16120001       1.79824995      -0.30914868      -2.55071559      -0.06931311
O        9.64247005       5.24722000       1.66155001      -0.06655653      -2.81773485       0.74803241
O        0.28046434       0.45826434       0.95262603      -0.32023802      -2.83955905       4.31238877
O        0.03555147       8.84114003       2.81169002       4.08955561       0.11715308       1.08950965
O        7.90348001       4.02898999       6.13819996      -0.03186178      -0.57561515       1.65089154
O        3.16169005       7.81384996       6.51199997      -3.43720979      -0.31953128      -1.50448463
O        2.51226005       1.07216434       9.27435003      -3.61122884      -5.68874119       3.55122699
96
Lattice="9.93925269 0.0 0.0 0.0 9.93925269 0.0 0.0 0.0 9.93925269" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.92072072 stress="-0.1299857804353751 -0.0009355077839368257 -0.020226695627239055 -0.0009355077839368257 -0.14873660488255705 0.01794658222240363 -0.020226695627239055 0.01794658222240363 -0.18788510478307438" free_energy=-2715.92072072 pbc="T T T" config_type=wetmd 
Hf       8.86697997       9.64899997       6.72394997      -2.56819034       2.78976757       0.77160733
Hf       9.22809996       3.79320000       7.58322997       2.93405344      -1.80769975       1.52974226
Hf       6.67068998       7.60978000       8.22523999      -5.44764257       2.42123982       2.45640796
Hf       9.13512004       6.84762001       2.72800999      10.74175291       4.58807870      -5.82888533
Hf       0.47324728       0.89393997       3.02939000       1.98563087      -2.19801430       0.89100830
Hf       6.64853996       1.82613999       2.02149998      -5.56464235       1.97362946      -1.93917210
Hf       3.69728999       3.25817002       3.84393004      -0.20854505      -0.63880520       2.10966239
Hf       8.28628996       6.47906000       5.97239000       2.72504824      -3.63774475       0.15139295
Hf       3.77660999       9.78116003       3.35870000      -0.19182439       0.40048952       1.10962264
Hf       0.25764730       4.39427998       3.60086999       1.00642247      -1.80259906       4.40126113
Hf       5.67565003       4.23833996       6.91403996       2.02360879      -0.31301486      -0.18997769
Hf       5.50542005       7.54335001       1.41528001       0.37780887       1.40915894      -5.22467281
Hf       1.77356999       8.66011997       1.13986998      -2.90688739       5.65367313       2.36908064
Hf       8.23731996       9.25356999       0.83425704       3.10651568      -0.15361230       0.77073530
Hf       6.94806998       8.85128003       3.90792004      -0.98761686       5.73621985       1.94485178
Hf       3.11388000       6.06368004       2.72933996       0.92291025       2.12743940       4.95887661
Hf       1.87926997       5.00250996       0.48304728      -0.81780903      -2.94474687      -2.70369314
Hf       8.25159005       5.19797004       0.22954734      -3.83282790      -3.19156132      -2.05757312
Hf       0.97118197       8.20472001       4.90317002       5.38318121       2.05994600       5.47293452
Hf       7.66678002       2.22488005       5.16554999       1.78065997       1.63185485       2.30495718
Hf       3.06540001       2.52072001       8.46537999      -0.25956810      -1.83551713      -8.50392073
Hf       0.32754728       1.55132999       9.39357996      -2.92226660      -1.09641848       0.89254916
Hf       5.12161004       0.45854732       6.26537998       0.41070260      -0.27484785       1.70500163
Hf       1.67466995       1.61944995       5.73617004       1.56150038       0.69598149       0.62663541
Hf       5.06816002       4.03386002       0.23954732       3.09125805       2.93854017       0.55427175
Hf       4.87756998       6.90860995       5.34071997      -1.56101871       2.30777493      -0.28942672
Hf       6.67759995       4.81832001       3.12600003      -0.39761162      -5.26612414       3.96799143
Hf       4.02169000       0.73073098       0.50464727       2.34249949      -1.68727183      -0.50902034
Hf       3.20342999       8.69756004       8.03392995       3.43669187      -0.27702511      -3.10412131
Hf       6.87193997       1.30305004       8.76126002       0.34049187       1.42832875       0.56885928
Hf       2.36136000       5.49559997       6.44988998      -3.25072332      -2.15485635       1.11283762
Hf       9.91686999       7.37186003       8.65491995       1.97214087       3.22145291       1.59736199
O        5.53106004       9.24687004       2.41926996       4.06185785      -0.88129106       1.67317786
O        0.21354733       3.61443001       9.65611996      -0.73019832      -0.62476522       0.88838102
O        4.44846004       1.50065004       2.10266004       2.05026447       1.49124490       3.77265276
O        8.08452999       1.35140997       0.57504729       1.36861301       0.29759885      -4.42954755
O        0.81985904       4.03211001       5.71160001      -1.81052294       0.72401715       0.06294402
O        6.92429996       9.71424004       7.46357995      -0.84845625      -0.70271873       2.60314802
O        3.41403997       3.31899000       5.89907002      -1.35456817       0.44641486       2.27883539
O        3.08683003       0.55611401       7.04396001      -1.81080392      -0.41427102      -2.65668299
O        7.80124996       0.67199596       2.69850005       6.01943527      -6.69421853       4.43548075
O        0.76361201       9.63281996       6.48843003       2.37156972      -0.11283137       1.06436158
O        8.79019000       8.39059000       5.20000997       0.98833075       0.64138832      -3.33584912
O        4.93440998       8.96455997       4.66049998       3.99763210      -0.22686734       3.75802906
O        2.97588004       5.30169996       4.61957998       1.46218149       0.03395501      -2.86322043
O        8.35377004       3.60337995       3.98422001       2.20462207      -0.63770020      -2.28065694
O        9.11663004       5.70787000       8.18492002      -1.81973960      -3.62182939       1.88619415
O        2.50372996       0.53474730       2.21121000      -6.57652379       0.45039600      -3.49864586
O        7.85157001       7.98253000       2.46154995      -6.90048066       6.12365201      -1.67753020
O        6.53174003       6.08333005       7.03815002       0.90081531       1.10271493      -2.02188419
O        9.75794005       7.83067999       0.95179496       0.71872882      -1.99545951      -2.27172994
O        1.23155004       2.19478001       7.72033997      -0.63922722      -1.01195344      -0.71556541
O        2.02143001       4.21467003       2.53368001       1.88400098       3.42101335      -2.07489165
O        4.92431001       3.26365997       8.38903003      -2.82306898       1.63939021      -0.96242831
O        3.17186998       3.31388003       0.11604734      -0.05804843       1.81065163       6.69219797
O        1.43023004       2.48991002       3.65131001       0.47820597       0.56487539       0.75191401
O        0.33481098       6.91064998       6.46603998       2.14788643      -1.86609929       0.59446365
O        6.98579004       7.18966001       4.79451997      -5.21979122      -1.46190197       0.33876192
O        7.32878003       3.49959000       8.75797996       3.50336216       0.47835169       0.32105437
O        8.92960004       1.72909005       7.77892004      -1.45597177      -1.21731559      -0.16528610
O        6.51896004       9.35409002       0.11744728      -2.26934945       1.97866634      -0.29959388
O        6.41155001       5.48409002       9.39845000      -2.86151695      -0.11565615       0.72418275
O        9.11835003       9.21570998       8.93402003       1.15115421       3.96826890      -1.16215915
O        6.34739999       2.30272000       3.92265002      -2.41902848      -0.32302057      -1.09470459
O        2.98387001       7.91968997       3.92839003       0.30540253      -2.01255101      -3.74100436
O        2.04083003       0.21614734       4.41379004      -2.58681793      -1.57684462       1.03648635
O        1.93695997       6.92517998       1.52151998      -0.25186985      -5.39835398       2.19835600
O        9.74438996       1.34937998       4.91367998      -3.63604683      -0.29626795       1.05910438
O        3.91301003       1.52824995       4.73978997       1.65931135      -2.51733192      -0.68162160
O        7.71586999       7.35445004       9.82794996       1.94619610      -1.56171901       1.10550146
O        5.09450003       8.29741000       6.92705999      -0.93034846       0.18600577      -0.82989199
O        5.56758998       4.29890997       4.92946998       0.11189904       2.09347071      -1.29480158
O        1.69066002       8.61315004       9.19456999      -0.18023908       0.45161012      -2.69768881
O        4.97225001       3.79154998       2.38259005       0.24145700       2.42683391      -0.55634156
O        7.42808002       3.41770000       1.49136002       0.63665658       6.50443356       0.51964423
O        6.40288000       2.20911003       6.96632003      -1.01176167      -0.96296483      -3.94333863
O        0.67389396       6.57780995       3.99781999       1.75875859      -6.26956435      -0.66428651
O        1.55859996       6.36876004       9.25178003      -0.74384449      -0.55525173      -2.42893741
O        5.66302002       2.14463996       0.21094732      -0.83365932      -2.42595556       1.03214703
O        8.44176999       7.83337005       7.36070004      -2.28779716      -0.50255851       0.02655422
O        2.19977002       4.25157000       8.10007995       0.49402643       2.62652574      -0.17410148
O        7.15183996       0.37114730       5.42671995       0.15793708      -1.68702627      -2.89584640
O        4.85935004       7.94287000       9.33915003      -1.27794208      -1.90270961      -1.13667870
O        4.69037002       0.63205497       8.32216003       1.70701956       0.36483656       3.29785853
O        5.14702004       6.54455003       3.23377999      -1.33301537      -0.36519023      -0.44462858
O        8.52395996       5.75306001       3.90552001      -4.54565457      -5.25891352       6.83350732
O        3.84397000       8.83423003       1.22923996      -2.52521915      -1.24121156      -0.12759264
O        3.84665002       5.73935000       0.84259001       1.26188751      -0.99161272       0.26548959
O        4.26412000       5.73946003       6.72271004      -0.14516087      -1.14327432       2.51125080
O        6.87957998       6.00454000       1.75866002       1.94410918       0.41629363      -2.14380610
O        9.63538002       5.17922998       1.79547004       0.77585319      -1.01501966      -2.03324016
O        0.17754736       0.22124727       1.15287996       1.24599362       2.13214772      -0.13551306
O        0.55774733       8.62994002       3.16121997      -2.26823500       3.59169052      -4.73782286
O        7.85651002       4.22892998       6.42946999      -0.66919745       0.08277248      -3.20569428
O        2.72347004       7.61287995       6.09801002       0.53914876      -0.48683892       3.68020695
O        2.23051998       0.92451201       9.77229998      -0.49591532       1.92612318      -1.94585910
96
Lattice="9.93802639 0.0 0.0 0.0 9.93802639 0.0 0.0 0.0 9.93802639" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.64632573 stress="-0.14811872414010452 -0.00415366432988959 -0.0010936087615141415 -0.00415366432988959 -0.13194934887668036 -0.00028411876948541726 -0.0010936087615141415 -0.00028411876948541726 -0.18327860678891764" free_energy=-2717.64632573 pbc="T T T" config_type=wetmd 
Hf       9.39019000       0.00116364       6.87189998      -2.65730298       0.07166179       0.12051293
Hf       9.50024997       3.78647998       7.68246002       0.81936683      -4.45564039      -1.49093844
Hf       6.54266002       7.97779004       7.83365000      -3.26905338       5.94078129      -1.30584045
Hf       9.23406003       6.79434998       2.00865998       1.96191570       1.44389158       9.16223423
Hf       9.86846001       0.49557360       3.26837002       4.64250061      -5.20143854      -1.80753146
Hf       6.73418000       1.73840002       2.24757004      -4.02037092      -0.31506071      -4.75406448
Hf       4.61893002       3.28028005       4.68346001      -4.77128771       3.08261630      -1.53343559
Hf       8.56549998       6.01166998       5.61955998      -5.87369985       2.51016974      -2.14721019
Hf       3.54462996       0.10637365       3.82921002      -1.27056724      -5.04961137      -5.66190638
Hf       0.76657404       3.83803001       3.72651999      -3.42736484       4.33941373      -4.79213612
Hf       5.74675996       4.83339998       7.34253003       3.61282587      -0.64101569      -4.43215580
Hf       5.34665999       7.87271996       0.84260998       2.01641074      -1.90852802       1.79634705
Hf       1.93564997       8.47848997       1.36181998      -0.35633591       0.25101517       3.16425821
Hf       8.10138003       9.23690002       0.55497358      -1.52491857       6.15166485       3.26668306
Hf       7.07295997       8.47861002       4.06141002       2.92900486       1.67197948      -2.07044635
Hf       2.80886997       5.82746001       2.74032998      -0.08695403      -1.58608826       0.23368252
Hf       1.39324004       4.91261003       0.07917357       0.87192902      -1.77984012       2.67525943
Hf       7.64288004       5.38225005       0.04396364      -3.27253186      -0.36720157       1.52651087
Hf       1.06239003       7.71929999       4.90122999      -0.88402879      -0.03226731      -3.13044383
Hf       7.80829004       2.39895003       4.99216005      -0.80479400       1.63469640       2.10689594
Hf       3.23463002       2.33888996       8.28748001       0.48598706      -1.24789237      -2.56884607
Hf       0.56127359       1.28009005       9.66843000      -1.05008162      -0.56013259      -1.22354947
Hf       5.25244004       0.62067357       6.40188003       2.10723556      -3.99739390      -3.52449779
Hf       1.90883002       1.63059997       5.57050996      -1.17518739      -1.36929379       3.94023532
Hf       4.73397996       4.27289002       0.58957361      -0.72259255       0.39179709       3.64216767
Hf       4.51569996       7.14107003       4.95078000      -0.33548727       0.17985518       0.92796621
Hf       6.51418996       5.11801999       3.26017999      -0.21788211       1.30611193      -2.22663900
Hf       3.96614002       0.93046004       1.05392998       2.75982776       0.64466992       0.22366825
Hf       2.95471001       8.15986999       7.84708005       0.83270345       2.62009973      -0.76132749
Hf       6.92589000       1.81633999       8.37864004       0.59330420      -0.03143324       4.28374486
Hf       2.42259001       5.15688999       6.51190004      -0.22785463       0.28250423      -1.17237469
Hf       0.10597365       7.28167005       8.48874999      -0.30370936       1.90205175       0.95579049
O        6.48078001       9.67025005       2.53206999       0.46498171       1.77606748      -1.94832119
O        0.10467365       3.11430000       9.52378997      -0.68508083       2.31700443       0.64560254
O        4.74308002       1.76271996       2.85225998      -3.90791322      -2.47695615      -1.30643566
O        7.87357999       1.48980000       0.42407357      -0.68195447      -0.20133890      -0.39498977
O        0.96908200       3.35540000       5.49062999      -1.88032582       2.38863867       4.52543586
O        7.21580995       0.01740357       7.12441002       0.06548978      -0.58338373       2.06664636
O        3.32446998       2.97616998       6.19324001      -1.41550136       1.96651706       3.99304067
O        2.81027997       0.30017361       7.32949998       1.71527827       0.96118435      -0.59626044
O        8.44283998       1.69725004       2.94043999       1.89667026       1.71482815       2.16440977
O        0.74795505       8.47662003       7.09476996       1.44063021       0.29456090       0.31265060
O        9.21347003       8.27879000       5.00762998      -5.05282799       3.24738337       1.80753329
O        5.08777996       9.03648998       4.26970996      -0.56202814      -1.85239256       1.36449358
O        3.07807997       4.82263998       4.47517000      -3.34109319       0.38656919       5.64530970
O        8.30367005       4.34138002       3.70751998       4.28693281      -3.19216162       3.15381831
O        9.21397001       5.41447002       8.56844998       1.33935413       2.56674392       1.35289361
O        2.16988001       0.31817357       2.36606003       1.97347435       0.05606307      -0.53601025
O        8.47641998       8.56461003       2.36702004      -1.32250904       3.52589709       2.77393879
O        6.70927004       6.24808996       8.17723997      -0.07321858      -5.23240641       0.36718467
O        9.62598001       7.92415998       0.47296399       0.19123992      -0.73178611      -3.88706749
O        0.74985798       1.62323996       7.58039003       0.23078730      -0.95288438      -1.77775423
O        1.83869995       4.09407005       2.08224997      -0.87094974       0.40910085      -1.13478311
O        4.78198997       3.95437996       8.59859996      -3.89862868      -2.03717455      -1.06010405
O        2.88830004       3.38189001       9.78125999      -1.21828924       2.31634534       4.11934466
O        1.54366996       2.05238998       3.62953002       0.18588443      -1.55288088       0.68873220
O        0.37197357       6.03674998       6.13650998       3.27984203      -2.29868565       2.47443275
O        6.59503998       7.46461003       5.64907999      -0.42759476      -1.42352234       1.35464308
O        7.08894001       3.68833005       8.92518001       1.76342844       1.09222145      -0.65753387
O        8.34854998       2.16115999       6.96190998       1.79439483       0.08972228       1.66606710
O        5.98398999       9.76018998       0.05976630      -0.34354704      -0.30709931      -0.07960648
O        5.58160000       5.92191002       0.26087359       0.15694027       0.02211462      -0.92562340
O        9.19221001       9.83263998       8.99189000       1.14910168       0.43729801      -4.81373224
O        6.20539004       3.01669000       3.97522000       7.83407190      -1.61434239      -4.58056236
O        2.86481002       7.51472005       3.65368002       0.60592122       2.74462022       1.21350426
O        1.93662002       9.55648002       5.13517998       0.24155404       2.55914304      -1.82733942
O        1.22520004       6.69251999       1.49026996       2.38422105      -2.59095656      -1.93157268
O        9.49921005       1.16237999       5.07470997       1.15761537      -0.62091644       2.38461107
O        4.11436002       1.31635997       5.05169996      -1.98637564       2.28426177       1.17778421
O        7.20640997       7.71432004       9.89724997      -0.45247414      -1.69524690      -3.14801197
O        4.82223997       8.64516001       6.66181000      -1.44117658      -1.27006707       1.77128088
O        5.89606002       4.91067002       5.15628000      -2.98339170       1.83758506       1.82630736
O        1.76534996       8.71142995       9.47033999      -0.06458459      -1.24452717      -3.74620910
O        4.35395003       4.43123995       2.95044997       3.20428766      -2.32823714      -4.33346720
O        6.73174995       4.23737997       1.53107004      -0.72232935      -3.81459579      -0.98249295
O        6.08083000       2.64632003       6.47048004      -0.79896449       0.90427960      -0.74799812
O        0.61287362       5.98945998       3.58548002       0.50463886      -2.25113177       2.23186293
O        1.98522999       6.18408997       8.47547000      -0.96957882       2.45146058      -0.53801314
O        5.32608996       2.32685998       0.48377358      -0.68670324      -1.42095984       0.52455764
O        8.35704003       7.66939002       7.36423000       3.99698561      -0.05798645       0.01633579
O        1.66491001       3.95852004       7.87128004      -0.85426760       0.07219728       0.01291213
O        6.76756998       0.78341402       4.96668004       1.25482069      -1.23405478      -1.64490995
O        4.38764998       8.08302996       9.18868002      -1.07488259      -0.65443031      -2.37926281
O        5.05286003       1.29977996       8.05438996      -2.39141536       1.69914402       4.97044078
O        4.99792003       6.64301004       3.10583002       2.05834199       1.17091943       0.05665768
O        7.93605003       6.58235001       3.83910998      -0.36411475       1.23041585       1.67198643
O        4.10740996       9.01394000       1.82015003      -2.51886909       0.53394099      -0.06068502
O        3.27943005       6.07662005       0.93526299       1.72715695      -1.41874190      -2.96386714
O        4.29351004       6.15626995       6.74178001      -0.15977845      -2.46391392       2.04380476
O        7.29843003       6.44056002       1.82241997      -1.37899953      -0.10251385      -1.86919544
O        9.35463999       5.18612995       1.11651003       0.79634511      -4.38796578      -3.54835430
O        0.14567358       0.40057362       1.32605004      -0.78378953      -0.75295292       0.49548294
O        0.72466598       8.33263999       3.13787002      -0.68294077       3.53096630      -3.98521780
O        7.72364002       4.54978997       6.61827002       3.45548941      -0.17806400      -0.78255006
O        2.42608998       7.13592005       5.97369002       5.91268991      -0.91074057       3.71931922
O        2.49303998       0.97490995       9.71924004       1.54652142       1.38568146       0.17229254
96
Lattice="9.93897907 0.0 0.0 0.0 9.93897907 0.0 0.0 0.0 9.93897907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.4110819 stress="-0.1443403578592526 0.010313655870068229 -0.011258071086440861 0.010313655870068229 -0.14570506846082673 0.021815418616299414 -0.011258071086440861 0.021815418616299414 -0.2229847127163872" free_energy=-2704.4110819 pbc="T T T" config_type=wetmd 
Hf       8.98463005       9.92856004       6.78177997       0.64576057       1.14904768      -0.93737797
Hf       9.75441004       3.55885998       7.46799005       2.02480131      -0.73429405       3.63413088
Hf       6.58933997       8.18733996       7.68812005      -3.04876032       0.02380190       7.06804460
Hf       9.35077995       7.13040000       2.80135999      -2.95974016      -4.47017623      -1.25690055
Hf       0.31452098       0.50752095       3.26753001       2.21838481       3.02567429      -2.01534932
Hf       6.70818005       1.58464001       2.09770999      -1.91606485       3.88074439       2.91741636
Hf       4.20924003       3.24352002       4.21950998       2.22862472       0.85601118      -0.63733640
Hf       8.11459001       6.26522002       6.03325996       2.27028578      -1.49103100      -0.15862432
Hf       3.70166999       9.24887997       3.51183002      -4.20916211       0.91212688      -5.99792768
Hf       9.78450000       3.92482004       3.66959004       3.99694546       1.83833180      -1.91429921
Hf       5.85581996       4.15403000       6.88305002       0.36176153       1.68300739       7.04772719
Hf       5.39934998       7.57768000       0.89713201      -0.18024230      -1.00643451      -2.03760788
Hf       1.50517002       8.44111996       1.25359995       3.86377675      -5.16555737      -2.36896233
Hf       8.15102999       9.09521004       0.63650097      -0.05822981      -0.44753604       0.99030844
Hf       6.93465996       8.80345002       3.92026998       1.39384915      -2.22603548      -0.39934779
Hf       2.94923997       5.80973997       2.72156997       3.27503902       0.10537558       0.22419510
Hf       1.39168000       4.80585001       0.47152097       1.03622505      -0.91403225      -3.12872260
Hf       7.98974003       5.42578995       9.73472997      -2.26523195      -0.61686459       2.43150108
Hf       1.17057002       8.02137004       5.01892999      -0.57958410      -1.19468887       1.21504076
Hf       7.82976004       2.43840000       5.25026997      -1.91757852       2.35813399      -2.29938883
Hf       3.54774005       2.32536996       8.25090997      -3.08129532       3.31383207      -2.77216916
Hf       0.78642092       0.83287800       9.52651999      -0.72394115       8.17278030      -2.03704899
Hf       5.16460004       0.73352091       5.97404004      -1.55182284      -3.79950370       2.78242203
Hf       1.90852997       1.88932995       5.68931999      -3.79385154       1.95477964      -4.17578864
Hf       4.65040000       3.92842998       0.56500303       2.08675526       3.02479690       1.83262340
Hf       4.82756002       6.82539997       5.25982003      -3.51280269      -2.05625916      -1.00601190
Hf       6.78856005       5.16846004       2.91566004      -3.42849867      -3.10063944      -2.67737216
Hf       3.65676001       0.90675701       0.91934095       4.05801316      -2.19090359      -0.34772964
Hf       2.91203003       8.99411999       7.71778999       1.80599463      -2.35124266       2.26742181
Hf       6.93857999       1.67784001       9.13212997      -6.89820182       3.64229180     -11.97954479
Hf       2.35746998       5.73293005       6.74866002       1.25407297      -3.94390561       3.93768046
Hf       0.09802090       7.72982997       8.54773002       1.04813979      -3.60465223       0.99415726
O        6.14109003       9.38769004       2.13170001       1.39318395      -1.60846169      -0.23846945
O        0.68412090       2.81948004       9.51459997      -1.84404776       3.25841735       2.73726735
O        4.77269000       1.11972001       2.48447999      -0.87340389       0.81934511       0.94634460
O        8.03688995       1.20150996       0.36572094       7.31330051       0.55595486      10.65708609
O        0.82643197       3.82503001       5.58328997      -2.13903638      -1.25868576       1.71479810
O        6.84033000       0.13892089       7.26920997       4.92074669       1.33133759      -2.16907141
O        3.31300999       3.27746005       5.94065998      -0.95519379       1.41077835       2.62997606
O        2.99147000       1.03657996       6.87246004       3.23819978      -5.22697503      -1.00498505
O        8.90085002       2.14486001       3.33910000      -2.68267008       0.52507572      -1.65686480
O        0.88398900       9.24570000       7.27904002       0.75994509      -3.25070098      -4.58814514
O        8.78623998       8.21948003       5.16615003       3.06870033       1.17566120      -2.12359751
O        5.05341000       9.18392000       4.63224000       3.80459800      -1.89096296       3.40001685
O        3.63757997       5.27529999       4.57171003      -3.85437343       1.48859683       0.59202200
O        7.89573995       4.52907995       4.46377997       3.73448492      -4.39776050      -0.84822358
O        0.04756090       5.70744005       9.15448999      -1.51506056      -2.17184375       2.31985679
O        2.36681997       0.10602098       2.03913998      -1.02117666       2.36445937       1.59044049
O        8.49694999       9.12254004       2.63418000       0.04013159       0.63260907       2.70439300
O        6.99949997       5.83149997       7.86950999      -0.00198047       1.85081799      -2.99021884
O        9.54308001       7.67775995       0.82312090       3.74206844      -0.75361560       1.11117505
O        0.84891802       1.58568997       7.66146003      -1.38504384       1.65400267      -4.06564631
O        1.53690001       4.37629002       2.33842998      -0.00632768      -2.64915247       0.79341906
O        5.15446000       3.54020998       8.71007997      -0.66570739       5.17154624      -0.70466527
O        3.06567998       2.46482000       0.20325898      -2.31378275       4.75940729       2.89745202
O        1.37672005       2.32430003       3.67122003      -0.15058965      -1.35151538      -0.58572187
O        0.09182096       6.11477996       6.93520004       0.89693670       1.26973007      -2.29069342
O        6.50462995       7.74109997       5.82590999       0.11589307      -2.29239221      -1.94676426
O        7.79176998       3.81426003       8.71295005       0.93471099      -3.26200268       1.67147747
O        8.35803000       1.82770997       7.12864001       0.38071777       2.78270000      -0.05293867
O        6.60837003       9.62523005       9.64095004      -3.19623961      -1.57849134      -1.60394296
O        5.64713002       5.58589001       0.76992093       0.38115474       0.30724749      -2.23430863
O        9.24623004       9.70301995       8.96072999      -2.09756567      -0.65526271      -2.07410506
O        6.07429005       2.87385997       3.85436998       3.92591708      -1.14508920      -4.30202444
O        2.75039996       7.49124000       3.84058998       1.27403407      -0.60383487       1.34303274
O        2.04690004       9.65470996       4.50734997      -1.64790326       2.42477102       2.33968525
O        1.38697002       6.50268002       1.85972998      -2.88173738       1.59238013      -2.67217241
O        9.78529999       0.87752002       5.05052004      -1.10627740      -0.73644674       4.65672426
O        3.62747998       1.41265999       4.54850996       0.63932109      -2.67586650      -0.32894582
O        7.94705003       7.34759999       9.50738000      -2.43268597       1.77470998      -2.80352488
O        4.94770995       9.20792999       7.30857002      -5.93767677      -0.03908123      -2.68930948
O        5.64874998       4.73153000       5.18599996       1.26886422       4.51946887      -3.30455608
O        1.57688999       9.10440995       9.36500005       1.98557932      -5.43661734       0.13772886
O        4.45608998       4.31047996       2.53590000      -0.95529145      -0.13515221       0.64801003
O        6.77175999       3.61472996       1.42332998       0.29314309      -2.06435525       0.05628042
O        5.58537000       2.44268997       5.89267995       4.69340646       6.61767562      -1.89405703
O        0.39682090       5.90565002       4.11798003      -0.01245437       2.83881431       1.30890272
O        2.19287005       6.90598998       8.43728998      -0.99776789       0.84513667      -1.69891943
O        5.37099000       1.97172995       0.33230599       1.73539738      -2.73721880       2.55414847
O        8.52903997       8.12164997       7.38242001       0.51857289      -2.13527449      -1.25120331
O        2.24413997       3.96904999       8.01753002      -1.24621964       3.26928067      -0.38059745
O        7.16571001       0.79664396       4.52356004      -1.52560516      -4.05643854      -0.19151711
O        5.14882003       7.75521998       8.85298996      -1.82610235      -2.52591426       4.51858980
O        5.19561999       1.75143000       7.75453996       2.42764895      -4.21477652       0.77637041
O        5.05888996       7.10733004       3.09880998       0.38561774      -0.58514807       2.54022300
O        7.56419002       6.51486998       4.05565001       1.02175602       5.45570608       0.46057911
O        3.51709002       8.01751004       1.38207000       0.41741387       1.65398644       0.34334924
O        3.30647004       5.56678004       0.57746900      -2.70955659      -2.79692437       0.37820318
O        4.39735996       5.74746004       7.10116996      -0.64621051       0.48740050      -1.89737085
O        7.06518002       6.74574004       1.75827000       4.13060269       3.62029660       0.35005090
O        8.76206997       5.05401002       2.08340999       1.63800662       0.21530512      -0.25733968
O        0.21312093       9.91566004       1.18726999      -2.28490164       3.08491755       2.88529741
O        0.92132090       8.42464004       3.03714001      -4.49098263       0.66786691       3.99892561
O        8.16161997       4.19181998       6.55822003      -0.72559613      -0.52112328      -1.33498161
O        2.85800005       7.79769998       6.18207997       0.31196593      -2.92593183      -2.59419697
O        3.18762002       0.51085796       8.92994996       1.29372695       0.63063380       4.52209326
96
Lattice="9.93723633 0.0 0.0 0.0 9.93723633 0.0 0.0 0.0 9.93723633" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.04056221 stress="-0.15617002903529076 -0.019299452618750886 -0.001554614221468485 -0.019299452618750886 -0.14470830130090986 0.010503589936044085 -0.001554614221468485 0.010503589936044085 -0.16823665369390467" free_energy=-2717.04056221 pbc="T T T" config_type=wetmd 
Hf       9.04799995       0.00485364       6.60486005      -2.84322032      -1.05260679       2.45026413
Hf       9.45625004       3.49043001       7.78322995       1.81557333      -2.00381391      -3.35605983
Hf       6.17242004       8.02473004       8.02237998       2.43698180       2.19444854       1.19815893
Hf       9.21336998       7.05586003       2.58433005       2.27178684       0.12274633      -0.74657938
Hf       0.09436370       0.75736796       2.84648001       1.79616518      -0.68435523       3.08288207
Hf       6.72977995       1.54689997       2.46543002       0.93706558      -2.46228962      -5.68166141
Hf       4.39749002       3.24575995       4.39619996      -1.76193389       2.52645369       1.19560683
Hf       8.43604000       6.24560997       5.66493999       0.05119049       1.66583402       1.38818821
Hf       3.70127005       9.72682002       3.54212998      -2.88552022      -2.32805363      -3.29534964
Hf       0.45746366       4.11041995       3.57308000       0.86591692      -2.23584650       5.57540249
Hf       5.99992999       4.35955004       7.14359996      -2.36782278       2.04244649      -0.29737552
Hf       5.57195995       7.79164997       1.18825000      -0.69666708       1.67966720      -2.69880269
Hf       1.78205999       8.36906998       1.22363004      -0.55668329       2.82357672       0.98762662
Hf       8.36018003       9.33659002       0.68275104      -3.91909568      -2.91377914      -2.58003787
Hf       7.02448996       8.53600999       4.12760004      -2.31389169      -0.80456116      -1.91408690
Hf       3.15436003       5.84966000       2.55650996      -3.08464726       1.87537952       9.10105234
Hf       1.28877002       4.69312001       0.31526369      -0.08346520      -1.90078220       1.33232821
Hf       7.73925997       5.24394997       9.83914001       0.95169235       1.72790444      -1.68828204
Hf       1.14779999       7.89034998       5.09299003       1.47517008      -1.78708610      -4.49770431
Hf       7.85396996       2.77111998       4.89367998       1.67333480      -4.73689186       4.81008989
Hf       3.27879003       2.51733996       8.03865995      -0.54743900      -2.29950300       0.01345098
Hf       0.79086598       1.18956997       9.35524996      -0.77130707       0.23277514       1.93885891
Hf       5.08740997       0.46826364       6.08165998       2.99400057       4.14373384       4.76223035
Hf       1.59133005       1.31720999       5.43547002      -0.67109591       4.25634083       2.48726599
Hf       5.05444001       4.23984997       0.73810800      -0.50677511      -6.23959910      -3.10137297
Hf       4.55257003       6.73072001       5.24446005       0.10574413       1.06072159       0.01587210
Hf       6.71938004       4.98439999       2.93639997       2.16258764       1.83037559       1.52553213
Hf       3.99652005       1.16010000       1.02492000      -3.55152014      -1.14567724      -1.67589633
Hf       2.89670002       8.62771001       7.83061000       0.05204460       1.43969479       1.00139371
Hf       6.89424996       1.54556003       8.83467005      -1.28927452      -4.27233370      -1.04576592
Hf       2.39421005       5.42668004       7.24769003       2.16290364       0.20488303      -4.66383699
Hf       0.03810364       7.38173003       8.22790001      -5.80403680       2.21149970       5.09255631
O        5.21834996       0.08266370       2.29729000       3.69009742       0.27472838       0.91754498
O        0.01145366       3.08840998       0.02180369      -0.57236009      -1.51258609      -1.28608346
O        4.16997997       2.14192001       2.65444003       0.06519967       2.02580713      -0.85448688
O        7.66791995       1.36250998       0.61871598       1.99257814       1.15415197       1.30002322
O        0.62795801       3.24000997       5.87782998      -2.74240385       2.97706609      -0.75723291
O        7.14109995       9.70089000       7.27408005      -3.01939836       2.11531449      -0.18340470
O        2.94516004       3.28391000       6.23194995       1.55628544       0.94907772       0.05237620
O        2.97876003       0.87445305       6.73558996       1.61048103      -2.96013267       0.43818403
O        8.67948997       2.16445995       2.95789998      -1.06040490       2.75368015       1.21027124
O        0.96601902       8.97294997       6.71411996      -0.04933906       1.23712540       2.20197528
O        9.16906004       7.90898995       4.97059001      -2.59386571       5.42840496      -2.68497091
O        4.84969002       9.00535003       4.87543998       1.14346373      -4.47430124      -3.47357099
O        3.45564005       5.23656004       4.61880996      -3.51137537      -1.13249130      -1.33315615
O        8.62386003       4.30431998       4.15187999      -4.73552939       3.58257068       0.27161528
O        9.58190997       5.08715002       8.89101000      -1.08833941       4.10920637       0.74228516
O        2.41595998       0.40216363       2.04372998      -2.52914899      -0.79206181      -0.15405974
O        7.98828999       9.85986004       2.71024000       1.10406605       1.21909933       0.55208510
O        6.82003003       6.36829996       8.30288998       0.60183734      -8.56657074       0.31966329
O        9.80885002       8.06675997       0.99041602      -1.31093993      -2.00741721      -1.70822424
O        0.43626366       1.57856000       7.51495001       3.20604389       0.22213286      -0.38257235
O        1.73761004       4.30417003       2.36006998       3.57366166       1.33455888      -4.28254410
O        4.54611997       3.81695001       8.63252003       0.96588362       2.63341147       0.73738274
O        2.41084995       2.79572001       0.42706366       1.95086405      -0.74852471      -1.11902899
O        1.25842001       2.26136003       3.68557001       0.92416433      -0.34579640      -0.56282180
O        0.36586370       6.38920999       6.56547997       2.29951815      -3.55313250      -0.62775444
O        6.37209002       7.18838997       5.80974003       3.64614725       0.93875596       0.22248444
O        7.02888997       3.42851000       8.68589998       2.04765663       3.48918339      -0.37903827
O        8.40665003       2.05721998       6.84479005      -4.50747507       0.42464189      -0.46564244
O        6.39353001       9.51034001       0.10626364      -2.29188444      -2.29271956      -2.33734602
O        6.11283001       5.81069003       1.08894005       0.69701413       2.08241761      -1.06794338
O        9.09067005       9.85605000       8.63032002       0.37945712       1.15399291       2.42570209
O        6.34017003       2.96541998       3.68867997       0.70595597       0.96725929       0.37598441
O        2.81917000       7.61183995       3.43351996       0.17183940       0.78807448       1.02879142
O        1.91388002       9.58464003       4.50045002       0.93926626       2.36426884      -0.06195983
O        1.30207001       6.53789003       1.60625001       2.04648632      -2.91287017      -0.50484038
O        9.53706998       0.81011004       4.89155003       0.61502512       0.30586785       0.30439858
O        3.98742002       1.34542995       4.69469000      -0.83736143      -0.75676259       0.88296173
O        8.16354001       7.51686005       9.62899995      -1.02083312      -1.17706751      -0.94941722
O        4.70344003       8.62578000       6.96716999      -2.45616668       1.76554372       0.63638726
O        5.56886997       4.80456999       4.96954004       4.44772041       1.91423772       1.46226176
O        1.29643997       8.61833999       9.13337999       2.40568207       3.23170781       2.47710566
O        4.87144998       4.55077000       2.77654999      -2.28678115      -0.94218803      -1.95855883
O        7.08303002       3.72309997       1.16508004      -1.24037727       1.17856412       2.97464023
O        5.66596998       2.68747995       6.08605999       1.51646860      -0.46059682      -1.56790389
O        0.61028603       6.15127003       4.15895004      -1.16529861      -3.17311153      -1.98927649
O        1.72770997       6.62345003       8.57253003       5.82927996      -4.02255701       1.25220196
O        5.47559003       2.19607000       0.49116371       0.43540551       0.57799598      -0.55960915
O        8.64058996       7.88390996       7.05130003      -3.83969973      -0.30046768      -0.74697590
O        1.79673004       4.07860003       8.46780000       0.18353169      -0.90222162      -2.20733311
O        6.92294999       0.37546367       4.78004003      -0.52823199       4.25068529       1.26277079
O        4.57002995       7.58507003       9.13800001      -0.75365246       1.02332931       0.93101716
O        5.06215995       1.48039998       7.96526005       0.01469444      -1.64392488       1.46519571
O        5.40181002       7.04775999       3.22181002      -0.83598311      -0.69787183       0.14799069
O        7.70961004       6.67480001       3.89630997      -0.29841383      -4.67434714      -1.87664421
O        3.85878001       8.55199999       1.41302999      -2.90103914      -0.79211233      -0.67798418
O        3.61744996       5.41468997       0.92428401      -1.76823459       0.82222037      -7.48443345
O        4.68357003       5.89424003       7.14261001      -3.38383245      -1.01572683      -0.96380918
O        7.28708998       7.96971004       2.02061001       2.51111111      -1.03030946       0.96686947
O        8.73453003       5.39866002       1.55400996       1.91513610       0.14439502       2.35907615
O        0.08506364       0.31826364       1.01537001       2.53198625       2.44215823      -0.43206824
O        0.36546363       8.63391999       2.97784997       2.23722174       1.39478831       1.95328135
O        7.92619002       4.69476999       6.67261004       0.84917520      -3.36819435       0.55218997
O        2.71530004       7.36452997       6.22426002       1.54601884      -1.27530873       0.58178547
O        2.59355002       0.70261100       8.94221002       2.87418347      -0.91635349       1.91824463
96
Lattice="9.9262319 0.0 0.0 0.0 9.9262319 0.0 0.0 0.0 9.9262319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.88986431 stress="-0.14220186301697407 -0.004328224035960168 0.018887455837977487 -0.004328224035960168 -0.1796523988823892 -0.0023479945850923755 0.018887455837977487 -0.0023479945850923755 -0.19445602834001857" free_energy=-2708.88986431 pbc="T T T" config_type=wetmd 
Hf       8.83083002       9.65501002       6.72335996       2.25097093       1.99046912       0.41997202
Hf       9.37446999       3.56239996       7.55197004       1.66716442      -0.54778654       2.92113385
Hf       6.28263001       7.60880000       7.56415002      -2.30832543       2.60618446       5.98558663
Hf       9.56571999       6.71495999       2.59216002       1.89768173      -2.44561828       0.00158473
Hf       0.25916806       0.68774900       3.13231003       3.14069890      -1.46593338       3.09781766
Hf       7.31571004       2.06677995       2.30767997      -4.65870317       1.23510918      -4.05768081
Hf       4.43902996       3.10256002       4.02055998      -0.47758227       0.44352372      -0.17839810
Hf       8.00319004       5.84194998       5.91906003       7.60549901       2.53326531      -8.03869465
Hf       3.58852004       9.71357002       3.65271000      -1.00473582      -3.62909381      -0.90468240
Hf       0.36166812       3.97459001       3.89782004       4.55197786      -0.68604847      -2.16141484
Hf       5.96428999       4.15841003       7.08349001      -8.11987509      -2.68500538      -0.04761971
Hf       5.53979002       7.79980998       1.00881000      -2.35882957       3.14037357       1.98494660
Hf       1.68829998       8.69184005       1.24945997       4.15420426       3.31291474      -3.96510235
Hf       8.23097999       9.15902004       0.64149802       0.01989768      -0.16540019      -2.13415674
Hf       7.49387002       8.68248001       3.84413997      -3.06866499       0.66867344      -0.35616323
Hf       2.71617002       5.83310005       2.78993999      -1.17568530       0.34436926       1.74776166
Hf       1.42847004       4.55669998       9.80796998      -0.85439759       1.37874743       0.26594739
Hf       7.52176998       5.35737000       9.70244996       0.40876951      -1.28506154       1.66493650
Hf       1.02093002       7.97890998       5.14379005       4.02479402      -2.29617025      -1.27376651
Hf       7.91861001       2.19464004       5.29897001       1.70800768       3.55770120      -0.94797778
Hf       3.55363003       2.36218005       8.52286997       0.08199800      -2.83236164      -5.31745925
Hf       0.23689498       1.54544998       9.64356001       3.48031195      -2.12354675      -1.70484233
Hf       5.40379002       0.45616813       5.77236005       0.08413187       4.44868779       3.35362794
Hf       1.54189004       1.47018999       5.82777999       4.17336184      -0.16510520       2.58007536
Hf       4.54631000       4.46815998       0.86865498       1.65354589      -6.90069627      -4.56599486
Hf       4.77307000       7.18065998       5.00841004      -0.05019868      -2.37534493       1.28274314
Hf       6.83622003       5.45375004       3.03139995      -5.01849234      -3.37107872       5.00591487
Hf       4.13392003       1.16072998       1.45740004      -1.47638589      -3.37665844      -8.46897121
Hf       3.09633002       8.54213004       7.58335004      -0.85608869       1.35098660       4.21936492
Hf       6.60055004       1.31595004       8.84505997       1.33288329       2.24840506       3.35950854
Hf       2.41383000       5.13834005       6.55202000       2.10952798      -1.04460090      -1.73481399
Hf       0.30906812       7.36457995       8.44760005      -0.33102329       0.70091283      -0.75704078
O        5.25160004       1.10836812       2.96154003       2.59235916       1.18827044       1.46424665
O        9.64614997       3.43362000       0.02738806       0.22670690       0.91596901      -0.27400773
O        3.55461005       2.84041002       1.87280004       0.40665027       3.18687092       5.48100991
O        8.22446004       1.44743003       0.30117905      -1.88452014       0.14683040       1.26972322
O        0.37649096       3.61878999       5.75320004       0.67226723      -1.37134055       2.20773531
O        7.03702998       0.13596813       7.46655998      -2.98416129      -4.31981079      -2.09881797
O        3.66192998       3.29989003       6.72253996      -1.93630523       1.35137657      -1.62799871
O        3.12487002       0.66758198       7.10426998      -2.72116338      -1.01062639      -0.71605499
O        8.84022004       2.48326003       3.36484005       1.08778000      -0.68783465      -0.86621705
O        0.94868899       9.41639998       6.58984996      -1.22443357      -1.45220226       2.87218874
O        9.36472998       8.80339005       4.61033995      -6.43002050       2.34921827       1.17989319
O        5.38295000       8.93697996       4.23590998       0.86002557       1.52713410       0.24616634
O        2.92649000       4.42010997       4.48104999      -0.63618030       1.23095829      -0.86667434
O        8.67217995       4.73937005       4.19314003      -4.30364489       1.11663092      -0.31549387
O        9.22680002       5.44584002       8.36241005      -1.99079613       1.05669160       4.67902048
O        2.20315000       0.42616808       2.42914995       1.72865844       0.61414146      -0.74501359
O        8.07799998       0.20506811       2.35260997       0.80291990       0.40971369       3.93435638
O        7.07810999       5.68101995       7.39880997      -4.10385557       3.88365896       9.93097344
O        9.61640998       7.59180996       0.75841702      -0.56746188       1.21349121      -3.48501908
O        1.06926809       2.17376002       7.93264997      -0.43563293      -2.99854425      -1.67225817
O        0.82094802       4.88123000       2.12331997      -0.37530345      -2.03818134       0.35310212
O        4.54379003       4.33779004       8.57577004       1.30608853      -1.57470955       2.60269547
O        2.51235004       3.02015998       9.90353001      -2.83258278       2.35254056       1.72868634
O        1.49253999       2.15021996       3.84332999      -0.80197656       1.96337517      -0.06911145
O        0.10306814       6.51363000       6.60721997      -1.04665599       2.35678613      -2.17337336
O        6.80705001       7.67181996       5.74308997      -0.31504272       0.89176109      -0.34335076
O        7.29874998       3.48568001       8.52224998      -0.96068810       0.73536422       2.10952122
O        8.57259999       1.68003996       7.37466004       0.35243042       1.31869407      -1.86181122
O        5.97875996       9.83672002       0.69406814       2.82986584       0.89709391      -0.99351662
O        5.68210003       5.95076004       0.53801398       1.63081766      -0.42961313      -1.99660814
O        9.40601000       9.70710001       8.82285995      -0.28958492      -0.06542537       0.60352935
O        6.38827003       3.32236004       3.64103001       1.12626252      -1.15004593       1.77057000
O        3.17007001       7.76191004       4.05223002      -0.67030471      -2.50782326      -3.30534094
O        1.95220999       9.72242998       4.59027000      -1.82609852       1.24899069       1.99954654
O        1.55672996       6.86438998       1.69564995       1.74843117      -1.26922893      -0.91843495
O        9.74071003       1.08495998       5.08546003      -3.95095479       0.63689511       2.54739481
O        3.90724003       1.39332998       4.83363997      -1.71716099       0.21403936       0.32976327
O        7.05970001       7.62391001       9.69204003       3.18751018      -1.19094241      -3.49209846
O        4.74470996       8.82048004       6.53548002       0.99573043      -4.31433664       1.08524007
O        6.03224001       5.33516998       5.34554002      -0.61404481      -0.02065840      -3.02105130
O        1.78686001       8.74104001       9.08509998      -1.97022945      -5.41174099      -0.93736930
O        4.54456000       5.11432998       2.64648003      -0.46309854      -1.46979302       3.65146244
O        6.53020998       4.05554002       1.65053999       1.95791753      -2.52122474      -4.49906118
O        5.91208000       2.44101001       5.83503001       0.82366371       0.91042129      -0.17856787
O        0.81626998       6.11279000       4.44175005       1.37435004      -1.60417026      -3.24381663
O        2.04328000       6.25327000       7.97540999      -1.21546633       5.01603297       6.85466185
O        5.37544001       2.28406001       0.28816814      -1.68601772       0.42778263      -0.74548140
O        8.28192002       8.14580001       7.67422002       0.52263519      -5.20292614      -0.27299420
O        1.24478998       4.30061998       7.87147003       1.30362278      -0.52802280       0.15784759
O        7.18587999       0.53436807       4.91858002       0.93474709      -2.75507238      -0.67670000
O        4.74336000       8.23194998       9.22627998      -1.77989679      -0.84359466      -4.99499014
O        5.07611002       1.29905996       7.73818000       0.65473438       1.24947344       1.29051715
O        5.59360002       6.95606002       3.01318998      -0.52918862       1.54417750       2.22567205
O        7.98641997       6.87374000       4.12774998       2.33041580      -2.23797293      -1.24869879
O        3.85874999       8.70006998       1.78493998      -0.98189284       0.75394635       0.08391975
O        2.96060001       5.45705001       0.75807000      -0.02572483       0.84507112       0.14363513
O        4.30960997       6.15389998       6.96733999       3.52168642       0.36018626      -1.23364869
O        7.46256000       7.84804998       2.06193000       1.10219216       2.75951716      -0.26240210
O        8.06311004       5.73050996       1.76655998       4.68412433      -0.90090115      -6.41595369
O        0.38266815       0.31926812       1.24883998      -3.41702881      -0.65422397      -1.49657878
O        0.71956813       8.27356005       2.95748000      -1.13469869       5.02183402       1.77259612
O        7.79890997       3.82496001       6.27840004       1.78419584       2.14822369      -0.37474005
O        2.65996998       7.36156000       6.10139002      -0.19669246      -0.08843838       0.33315393
O        2.49840001       0.53496404       9.89418000       2.88328104       4.21142963       1.23828440
96
Lattice="9.91092577 0.0 0.0 0.0 9.91092577 0.0 0.0 0.0 9.91092577" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.32850576 stress="-0.17167118454310182 -0.027786346649953567 0.008647810328852354 -0.027786346649953567 -0.2161218802625534 0.029318919886962818 0.008647810328852354 0.029318919886962818 -0.24802065029608503" free_energy=-2698.32850576 pbc="T T T" config_type=wetmd 
Hf       8.73291997       0.07597418       6.79877000       3.49443693      -3.09570027       0.09113296
Hf       9.61258996       3.52345998       7.53946998       1.27665786      -0.23579876       1.72296180
Hf       6.30867998       8.12827005       7.86489998      -4.05905430      -1.97452210      -0.29907611
Hf       9.41351999       6.78670999       2.10686995      -0.29400738      -4.59182502       2.40719372
Hf       0.35267425       0.56377697       3.61034005       2.35580805      -0.41567807      -6.55938852
Hf       7.26827999       1.69401002       2.14478004      -2.95360467       1.94195001       3.47701518
Hf       4.24960001       3.11108004       4.35154003       0.47823657      -0.97506451      -4.91972566
Hf       8.28256998       6.21116003       5.75568996      -3.76775298       0.47065170      -2.65307507
Hf       3.60697004       9.41523002       4.19231000      -2.37817323      -7.24755737      -1.61227068
Hf       0.69768002       3.72675002       3.91659003       1.25598256       4.05943466      -6.58211793
Hf       5.68093998       3.89816998       6.92513996       0.82721491       1.83511161       3.88114406
Hf       5.78343996       7.85999001       1.37647001      -2.19373271      -2.32273692      -1.28991630
Hf       2.00012998       8.80534000       0.97059103      -0.84746078      -0.14590093       1.03814232
Hf       8.35794000       9.29314001       0.86054695       2.56873840       2.43036413      -0.55558177
Hf       7.20414996       8.87093001       4.12772001       1.31906700      -2.89283309      -2.62244278
Hf       2.72189998       5.59973005       2.96935003       1.15367788       3.19299485      -0.95846753
Hf       1.50746004       5.62738004       0.33177419      -0.61609382      -6.19094124      -3.62872272
Hf       7.51062998       5.18213002       9.43842001      -0.13725228      -0.33951628       3.19472529
Hf       0.62668201       7.77706004       4.72272997       1.74332143      -1.46141813       4.36930299
Hf       8.12273004       3.05111002       4.98946004      -4.45457502      -3.80573585      -2.06223749
Hf       3.14830002       2.39662003       8.18683004       0.21509864      -0.90439047       5.19827262
Hf       0.41447422       1.28465004       9.71479004       3.02778902       1.41207050      -2.42675956
Hf       5.36357003       0.86651095       6.00466996       4.15498401      -2.50978756       1.02600347
Hf       1.85749005       1.71247001       5.80348005      -0.31500196      -5.81742334       1.26837007
Hf       4.54171999       4.10524004       0.58895399       0.03759316      -0.29524243       2.14650638
Hf       5.03320002       6.42490996       4.84411998      -1.07348682       4.33541394       1.85763923
Hf       6.71926000       4.80202005       2.84994003      -0.61968903       2.45138544      -2.80956545
Hf       4.16096997       0.79043696       1.53266996       1.24259788       6.64872598      -0.63521916
Hf       2.85406000       8.60026996       7.53782001       0.28078516      -4.56225700      -2.20761139
Hf       6.96751997       1.81372003       8.80338001       0.16169750      -0.14072854       2.31530309
Hf       2.12391000       5.08394000       6.74378002       3.80107407       7.17486439       0.68513191
Hf       9.80293999       7.41633000       8.16800999       9.70750499      -1.42894755       2.90603410
O        5.40181005       1.22279000       3.04215995      -0.32233742       1.32831738      -2.71987145
O        9.27573999       3.07532003       9.33486996       0.15845945       0.87847703      -0.06486287
O        3.67355005       2.68914001       2.40064000      -0.94664416       0.45564027      -2.06180494
O        8.54672004       1.56411000       0.62857420      -4.74147256      -2.32885846       1.70765398
O        0.06359425       2.88883000       5.42336998       1.63465863       1.44194185       4.60312597
O        6.91812005       0.10637426       7.70532000      -1.88140456       0.56946565      -0.53494889
O        3.69342998       2.46299003       6.37596000       0.74876500       4.58391177      -1.92703318
O        2.88581996       0.49017903       7.25517002       1.55834514       3.61195889      -0.72007686
O        9.01410998       2.26619998       3.32586001       0.52504679       2.03983053      -2.05586251
O        0.47973697       8.65706997       6.83703004       1.41726622       1.52262554      -1.16080932
O        8.70109004       8.58000004       5.30987997       1.96298458      -2.05635676       0.17744543
O        5.40720001       9.31637003       3.84420004       2.96220181      -4.19894335       0.27420582
O        2.48126003       4.59333005       4.79115004       2.12645679      -4.19520245      -0.09392505
O        8.81597997       4.69384001       4.23391003      -0.30608837      -1.05530464       0.07509750
O        9.65204000       5.32902996       8.83031999      -2.56132515      -0.15901301       0.09100685
O        2.54402999       0.12817424       2.80632997      -1.83194273       0.41188857      -5.81833918
O        8.42589000       0.08456428       2.87491001      -2.84841629      -0.70189816      -0.31297293
O        6.34407001       6.03866998       8.00872000       1.59992179       0.77395973      -0.73556252
O        9.80193998       7.37982003       0.21177418      -2.02945703       1.58846491       2.26167054
O        0.93047418       1.41960999       7.62862995      -2.67723265       0.34917561       3.18790765
O        0.70777598       4.70254002       2.06680999       1.16485019      -2.06286620      -1.23435043
O        3.61870001       4.54472003       7.88727003       3.32146572      -0.80806013      -0.85208643
O        2.45720998       3.84980001       9.52281996      -1.05379013      -2.78059043       2.69383375
O        2.07375002       1.97568002       3.89577996      -4.62715597       4.20846572       0.30233204
O        0.11967423       5.94286999       6.58321004      -0.95963776      -1.01317269      -0.61502826
O        6.45548001       7.55550001       5.73908995       0.56521613      -0.37347731       0.86150107
O        6.19840001       3.89241005       8.75821999       2.11752671      -2.43492609       2.89324026
O        8.45643002       1.90241003       7.38001002      -3.47470512       3.01785577      -0.07539456
O        6.29315996       9.85852998       1.18375998       1.09198800       2.61506776      -0.73737272
O        5.95726997       5.87194998       0.79995998       0.39450406      -0.47264536      -1.48829815
O        9.20052003       9.85862998       8.96919000      -1.06428323      -1.60408656      -1.37720579
O        6.31562000       3.03142999       3.47948996       3.45443048       1.02371323       2.00669423
O        3.41989001       7.37380003       4.05779000      -1.12893768      -3.00327523      -2.05289608
O        1.68248005       9.61437997       4.87016004      -0.77875624      -1.46754818       2.26949777
O        1.50146997       6.88233001       1.71524002       3.07538044       2.58594715       2.37049186
O        9.53258995       0.86908204       5.22697002       1.12789309       0.51900531       2.79357729
O        3.92569005       1.13568000       4.90455997      -1.46058458       3.73337754      -2.29223182
O        7.25842001       8.43692998       9.50091999      -2.68056063      -3.75112876      -0.11054422
O        4.47641997       9.01821003       6.02579004       0.49223883      -2.41375571       2.78931697
O        6.58114005       5.31420004       4.71185996       2.98845418      -1.98386524       3.62838661
O        1.68867001       8.97652002       8.88636003      -4.55076776      -3.47565373       2.93511404
O        4.55975005       4.62562004       2.84110999       0.46782811       2.05113517       2.48433973
O        6.56347997       3.40221001       1.24031004       0.19023015       0.12657423      -2.14513468
O        6.28274001       2.71742005       5.64655997      -1.76916830      -1.64872502      -0.29882222
O        1.05908995       5.82375998       3.94054999      -3.79770025       4.44812211       1.14096076
O        2.03804997       6.49877005       8.72784003       0.58467312       1.28471137      -4.07758361
O        4.87545000       2.16698001       0.04943421      -1.68401526      -1.15734623      -1.01473720
O        8.30147002       7.85576003       7.43701003      -7.28557190      -0.45191295      -2.82905859
O        1.57728003       3.28302003       6.95948002       1.58956896       3.33955789       1.42254949
O        7.34507004       0.61567424       5.12290996      -3.04206770       0.75993753       2.08312343
O        4.40894996       8.32545000       8.73189003       2.36910755      -0.51459578      -0.05129546
O        5.31827997       1.80324002       7.66499998       0.25469345       2.13180285       3.20032656
O        5.84084999       6.76618000       3.18571000       0.37134679       2.10705555      -3.32184387
O        8.49198001       6.91622002       3.82139004       0.04289391       0.34460203       2.50468334
O        4.08558004       8.81714996       1.62768997      -1.51553275      -4.07297804      -0.82398896
O        3.39416997       5.73747001       1.08789001       0.27784001      -0.62825668      -0.82760354
O        4.63039998       4.71778997       5.76719001      -4.38129190       3.05282805      -4.52323488
O        7.60178998       7.89821001       1.93383004       1.77493479      -1.61863895       1.57497706
O        8.22643004       5.09698000       1.72804999       1.87815960       2.43267282      -3.19816198
O        0.36587421       0.10557425       1.43691000       1.50916073       1.08558601      -2.82297549
O        0.42617427       8.46150996       2.91601002       0.23909444      -0.42646161       1.30898804
O        8.06749001       4.26376005       6.58392997      -2.36145322       1.63507085       1.87255200
O        2.01630005       7.07051004       6.07830001       3.71550139      -0.30741452       0.95201026
O        2.51787000       0.51610304       0.04042419       2.61683324       6.50924976       2.74660725
96
Lattice="9.89587952 0.0 0.0 0.0 9.89587952 0.0 0.0 0.0 9.89587952" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.97347743 stress="-0.18433222048423992 -0.03601924696116499 -0.005381257283416727 -0.03601924696116499 -0.23526232011286632 -0.015610108901421815 -0.005381257283416727 -0.015610108901421815 -0.20388092328228788" free_energy=-2702.97347743 pbc="T T T" config_type=wetmd 
Hf       8.93614001       9.82970003       6.63067005      -1.95192092      -0.44181832       4.42142439
Hf       9.61825003       3.87301004       7.46859998       0.20816896      -1.32094343       2.60336236
Hf       6.14177995       8.00679996       7.79192004       0.70087584       0.95999376       0.51652302
Hf       9.54549997       6.66782996       2.51739003       0.19508147      -1.45560623      -6.43560656
Hf       0.27232045       0.30382052       3.45502996       2.21275252       5.05448747      -2.93866620
Hf       7.10083001       1.91298999       2.42980002       0.63311372      -5.19324733      -2.88139464
Hf       4.29692003       3.10840996       3.94719005       1.28842214       0.04484766       6.32921798
Hf       8.00459001       6.06979000       5.57873004       2.51733563      -1.14800829       7.14729271
Hf       3.52604002       8.87137999       4.32499998       0.95658259       7.68556187      -0.07087086
Hf       0.36993895       3.99758996       3.54258999       2.21659890      -6.07250294       0.39901100
Hf       5.67152004       4.24693000       6.99127995      -2.74227047       1.26227436       0.77901836
Hf       5.67286004       7.43931996       1.63048004       0.13194114       5.10969934      -1.49236599
Hf       1.89631998       8.60507000       1.16551997       0.88585020       0.52443241      -0.76648961
Hf       8.33757003       9.24466999       0.90947398      -5.48017982       4.01696014      -1.22666401
Hf       7.37252999       8.69281004       4.06666003       0.72911097       0.40050198      -3.32451206
Hf       3.00184004       5.50826999       2.81621996      -3.88385835      -1.08249686      -0.45011000
Hf       1.72073996       5.18263004       9.88173999       0.13808675      -1.60791252      -0.65670078
Hf       7.45813004       5.20770996       9.41017996       2.72685149       2.35411903       2.18293601
Hf       0.92684600       7.43425999       4.93278996      -2.82593560       4.40843757       2.48107826
Hf       7.78655004       2.62546996       5.18564997       1.48756706       1.49595270      -0.49305248
Hf       3.47262998       2.30106996       8.42442003      -0.86140910       8.80569182       2.90394118
Hf       0.56512043       1.25696997       9.39114998      -0.28300330       1.46135293       3.34972532
Hf       5.31003999       0.90748699       6.29772001      -0.26609261       0.76389850       0.35909396
Hf       1.66049998       1.63287000       5.73240998       1.52757384       4.22551306       1.09276030
Hf       4.63419001       3.98515005       0.47192044       3.06022005       2.45650676      -1.89282848
Hf       5.19051003       6.82434003       4.75976001      -0.92978375      -0.81834668       3.47965631
Hf       7.04259998       4.92780996       2.74763004      -0.35156591      -2.38400726      -2.39424591
Hf       3.78793002       1.40061004       1.70939998      -0.48301158      -2.80916092      -1.53585803
Hf       2.57733996       8.66281998       7.43857005      -3.07576678       2.84152285       0.41761874
Hf       7.06898002       1.99359004       8.98282996       0.30242938      -1.12216149       2.65683637
Hf       2.46739001       5.54375998       6.35465002       0.76473958      -8.37009635       4.82892020
Hf       9.73747004       7.57509004       8.63939000       0.48021914       0.38232119      -2.11604295
O        5.28049000       1.67989997       2.85702998      -4.00264281      -1.48230901       2.75610223
O        8.88797004       3.07559997       9.39516999      -0.21302233      -0.09286884      -2.46544588
O        3.57896002       3.44670000       2.16400995       1.01404939      -1.97283397       1.58529802
O        7.91240000       1.25716996       0.75740202       1.38933460       0.93443896      -3.01995459
O        0.07183043       3.65671996       5.64872003       0.01153124      -2.89830507      -1.94375120
O        6.63927996       0.17272050       7.94905998      -0.00976629      -0.32641739      -1.24447426
O        2.96208998       3.20127002       6.46526002      -1.20767031      -3.55824936      -2.77568642
O        3.10284996       0.82964402       7.60237001      -2.76905867      -8.34519939      -4.97525565
O        8.74708003       2.69272997       2.70998997       4.00588563       2.61963683       4.42800701
O        0.50751800       8.45935001       6.76262002       0.52581438      -0.64959847      -0.34355793
O        9.17378996       9.28157004       4.83363998      -1.57977340      -8.05399943      -0.05237434
O        5.46841998       8.80202997       3.45968003      -1.36560155      -1.83093712       0.28572085
O        2.63675997       4.20179005       4.34857998       0.73822496       0.76778685      -0.09499216
O        8.66141001       4.90116995       4.14914001      -1.96823251      -0.86326771      -1.98566242
O        9.64170000       5.63970004       9.53386004       0.46149046       0.18295076      -4.65799290
O        2.56278995       0.06873045       2.82220004       1.48070131      -0.19764208      -1.21289163
O        8.30681997       0.12312048       2.77619004       0.44975096       0.18371061       2.21306467
O        6.12272999       6.11881003       7.68846000      -0.01508450      -1.43162923       1.14265093
O        9.73045000       8.16234003       0.56552052       5.03970061      -6.69115110       1.25121867
O        0.21242050       1.19491004       7.53910001       2.87794130       3.30116325      -5.66171221
O        0.89852102       4.47406003       1.79977004       1.63763129      -0.48766253      -1.47794139
O        3.70912002       4.40873001       8.06028996       2.98494742       2.12214116       2.11448603
O        2.82847997       3.50403000       0.07429045      -2.30721282       0.85776359       0.58855326
O        1.38781002       2.27295003       3.82892004       0.34191703      -3.04067950       0.15078558
O        0.52492050       5.86567997       6.56385000      -2.84202722       1.26863284      -1.50212752
O        6.78491999       7.56120998       5.72079004       1.07997525       1.71197080      -1.18303552
O        6.18729001       3.83303999       8.88761003       0.67637705       2.00988780       0.44932253
O        7.67037004       2.56076001       7.09818999       1.44107207      -2.55700886      -0.87189543
O        6.40920996       9.60922004       1.34824995      -3.11859314      -3.47108476      -0.84122206
O        5.93468997       5.43579000       0.99948502       1.87632272       3.20259926      -0.04096969
O        9.16006002       9.75836004       8.89841999      -4.83353817      -0.47623351       0.08279717
O        6.31478001       3.50337004       3.73884002       2.19297216      -2.46708234      -1.21832261
O        3.31074002       7.33724000       3.34743998      -0.53932845      -0.80726489      -0.04340051
O        1.80254999       9.60214003       5.13267000      -1.22128743      -1.62457280       0.17503265
O        1.37859003       6.62237997       1.38148002       2.74472280       1.82721944       0.42862794
O        9.39822999       1.22482003       5.06953004       0.45159651       7.89833636       2.26817656
O        3.68257997       1.00196997       5.12346001       1.08022987       2.19350429      -1.55620012
O        7.33194996       7.42076004       9.42206995      -1.11228175      -0.47116177       1.96020858
O        5.16260999       8.86484000       5.84434999      -3.92874430       0.14630639       0.59137442
O        6.40259001       5.32478000       5.09192995       0.08248260      -3.44925013       2.79588026
O        1.29039003       9.22623000       8.96374002       5.03775230      -1.23884133       0.99286850
O        4.81829998       5.49501001       3.51573999      -1.45687772      -4.24065811      -3.72113847
O        6.84245998       3.27621003       1.23268003      -1.02457628       4.57927196      -0.96636537
O        5.64653997       2.86715999       5.58882997      -1.00038421      -1.21244688       0.49688448
O        1.22608997       5.77410003       3.88665003      -1.88923643       3.94285545       0.84268236
O        1.88795005       6.98618001       8.21921996      -0.23522653      -3.49990212       2.01236263
O        5.17970997       2.13094000       0.22642049      -3.51495556      -4.01839117       0.52629167
O        8.20583004       7.99980001       7.37444000       0.88243502      -0.91510235      -1.33907674
O        1.38598997       3.51575998       8.11992995       2.33035676      -0.30142166       3.05391190
O        6.89276004       0.90162051       5.06826999       1.13541556      -2.74338418      -1.10007075
O        4.11542999       8.08344998       8.07510003       4.88815404      -0.92499863       2.04284371
O        5.28839997       2.17450998       7.80394996      -0.14532023      -0.32731097      -1.31218903
O        6.70459998       6.67984000       3.38009005      -2.05707523       3.45869735       1.29541649
O        8.89488004       7.14700003       4.28127999       0.45747932       1.22373545       1.16458971
O        3.92297998       8.27904995       1.21814002      -0.18084244       0.51225417      -1.36674042
O        3.68955003       5.58425995       1.08953000      -2.03265117       2.28753323      -2.84497871
O        4.28548999       5.41156003       6.06335996       3.15206967       2.00165739      -2.38528104
O        7.90181002       7.64516998       2.03400996      -0.32577609       2.96687561       1.00142393
O        8.42012997       5.49135001       1.45416001      -0.73936900      -1.99501972       0.29711844
O        0.60612044       0.26122044       1.26381999      -1.98510801       1.83197260       2.39083639
O        0.68732049       8.33601004       3.09605000       1.72904636      -1.36738940      -0.84057929
O        7.94886997       4.67121999       7.18887998      -3.31123507       5.31593931      -0.44393002
O        2.81310998       7.33404996       5.69046995       0.52178130       2.07801135      -0.10278641
O        2.57130001       1.30655000       0.31002049      -1.81538548      -1.82334409      -3.06554279
96
Lattice="9.85999093 0.0 0.0 0.0 9.85999093 0.0 0.0 0.0 9.85999093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.04206689 stress="-0.24712841264797464 -0.004633046789993454 -0.010395165067184584 -0.004633046789993454 -0.21156260756117506 0.02587031263089069 -0.010395165067184584 0.02587031263089069 -0.2639790997566902" free_energy=-2702.04206689 pbc="T T T" config_type=wetmd 
Hf       8.65365003       0.19710911       6.81298002       1.64040900      -0.94961343      -0.92071291
Hf       0.07237904       3.66800004       7.75395001      -2.03950840       2.49148771      -3.71327992
Hf       6.16075000       7.81991000       7.57399995      -0.50540644      -2.58954633       9.16296202
Hf       9.58917997       6.64873998       2.39806003       1.04878210       0.74029137       0.38593912
Hf       0.06716912       0.55040905       3.25922996       4.72757913      -1.85554800      -1.85452051
Hf       6.64278001       1.35716001       1.96880996      -1.43894272       1.07349282       3.79254224
Hf       4.61707998       3.00872003       4.55711003       0.38475683       1.88523654      -2.37628808
Hf       8.18065995       5.90968998       5.71878005       2.30853050      -1.61268999       5.21113350
Hf       3.60281002       9.65574999       3.48782005      -1.41841168      -0.46120785       4.04578638
Hf       0.26920911       3.48783000       2.89090004      -0.87227852       3.75985803       1.82600249
Hf       5.88485000       4.41029999       7.30735996       0.91705598       3.28115892       4.02779154
Hf       5.06370996       7.56862005       1.50922000       2.96337116       0.28346791      -0.47201572
Hf       1.93244000       8.59634001       1.16917998      -2.75716803       0.10358822      -3.78228114
Hf       8.30701002       8.89098001       0.78543899      -4.50181985       3.02422583      -0.13273189
Hf       7.23148004       8.44733001       4.19228997       6.44479494       2.87169387       0.25608428
Hf       2.83362996       5.57475999       2.89564999       3.18911800       1.85971656      -6.20171735
Hf       1.87829997       4.78175997       0.25960903       2.95870605      -1.58947059      -0.87303932
Hf       7.89963000       5.55428000       9.72099000      -1.82777621       2.14256961      -1.93023105
Hf       0.83680905       7.98266995       5.01805997       4.01239153      -1.00939816       1.77051752
Hf       8.01053005       2.63837000       4.97219001      -3.57509600      -3.81901847       4.35661515
Hf       3.10235997       2.38897996       8.06340001      -0.12186406       0.16160510       4.01405680
Hf       0.06487904       1.58289001       9.69544001       5.03513039      -5.59628640       1.93410500
Hf       5.43879003       0.62105095       6.56994002      -1.39502788       3.16376882      -1.73298034
Hf       1.51857004       1.73297998       5.68393001       1.58419834      -0.10210464      -0.28278970
Hf       5.18244998       4.35517002       0.60557501      -3.07769476       2.26863583      -3.49888395
Hf       4.88211002       6.75950002       4.81446999      -2.95921295       3.84974056       8.48600352
Hf       6.96204001       5.10291003       3.17076001      -1.02997284      -0.31541565      -5.41407618
Hf       3.47275004       1.78952998       1.35068003      -2.07886074       0.87935717      -3.05963421
Hf       3.33229003       8.67287997       7.60568000      -7.12742646       0.70114338       2.23358775
Hf       6.93506002       2.00432998       8.74120004      -2.87307547      -2.94363035       3.73286965
Hf       2.49738001       5.61340997       6.39512001      -1.11722814      -0.35471653       1.49686059
Hf       0.02402909       7.44971003       8.27603002       2.70060919       2.99306237       2.13987749
O        4.62788998       1.29916996       2.73752995       3.64844304      -1.69924619       0.56041854
O        8.62222998       2.83316003       9.33344996       2.55322922       2.59678228      -1.09445786
O        3.86892999       3.80856999       2.50833998      -1.23348594      -0.70330834       0.59996758
O        7.53917003       0.84886101       0.40900909       4.91923428       1.75134793      -3.37282652
O        0.44410908       3.67298999       5.69098000      -0.02538463       0.01288949       2.81308652
O        6.94077004       0.05728911       7.96732002      -2.01112932      -1.33699328      -2.20847754
O        2.82935999       3.21495998       6.39712001       0.31636170       2.12270711      -2.80738658
O        2.95748002       0.60610498       6.83865997      -0.58365142       1.04918708       2.80541630
O        8.70487002       2.38161997       2.45947998      -0.93138967      -2.00897391      -0.18939726
O        0.73310906       8.67049996       6.94370003      -1.91487774       1.54438838      -1.80424967
O        9.11349999       8.94139996       4.99910996      -2.30193931       4.32956026       1.61069254
O        5.43026005       8.47800997       3.84928002      -4.85653076       1.54909567      -1.99508689
O        3.50309002       5.41395005       4.53573998      -2.11351025      -3.14015237       8.82715817
O        8.49602999       4.24790003       4.19075004      -0.44577508       4.32525165      -0.97446035
O        0.26440907       5.19266000       9.23831998      -5.70040945       0.95124240      -0.76125056
O        2.29596998       0.83800911       2.55622000      -2.22151105      -2.20589979       0.92982361
O        8.12624996       0.19010910       2.98315998      -3.71491087      -2.75158595      -1.17298873
O        6.05945999       5.95635002       9.05370003      -0.42767684       0.94349302      -2.15245616
O        9.33127002       7.38354003       0.49075403       3.89773371      -4.36332458       1.24587011
O        0.29690908       1.68439004       7.14357003      -0.37910577      -0.97861820       4.75078719
O        1.31699997       3.07511997       1.44240999       0.85791621       0.68310541      -1.05145052
O        4.47504000       3.95798997       8.36204001      -1.30975027       0.91999766      -1.94410380
O        3.48509001       3.23669002       0.12218905      -1.88116032       1.96667186       1.38809964
O        1.31475002       2.36316996       3.92414003       0.78912047      -0.19396716      -2.19421983
O        0.58450904       6.27821996       6.19530000       2.30602139      -1.39061800       1.18158513
O        7.15862003       7.68614000       6.05431002       2.00552603       3.35640522      -0.09028725
O        6.77302004       3.88419001       9.15899004      -0.21168758       1.18952538       0.87546069
O        7.81535005       2.06799003       7.04362000       2.23191754       0.45878981      -1.08231744
O        6.34093995       9.13538996       1.35735002      -1.15452626      -0.70674543       1.26174222
O        6.31490001       6.06386001       1.42285999       3.87496732      -0.73592147      -2.28178656
O        9.43318002       9.55648000       8.91400999      -0.83925140       1.37404998      -2.29919656
O        6.37974000       2.48316999       3.74106001       1.40920509       1.09122446       1.59473314
O        2.76782004       7.70111998       3.10506999       2.57547289      -1.64168809       3.33951827
O        1.59489997       9.81418999       4.83990995       1.44266812      -0.33433969      -2.46700195
O        1.83226999       6.45820995       1.21517003      -5.47350824       1.26501991       1.25342595
O        9.30725995       1.16476004       4.92150996      -0.40808885       4.97352375       3.48627192
O        4.02170000       1.29201002       4.93542004      -0.71638669      -2.58897914       0.57283781
O        7.66808004       7.88591002       8.95920996      -1.55605163       1.65917746       3.35904760
O        4.74456995       8.64208998       6.26335997       4.60581737       2.12436660      -0.79634964
O        5.73700003       4.58093000       5.52475998      -0.59549812       4.15248544      -8.72836956
O        1.87872001       7.85641997       8.82014002       2.24470643      -0.03500249       2.79527950
O        5.09436003       6.05626999       3.22702999      -0.75210143      -2.23361885      -6.78851703
O        6.34669996       3.84561999       1.89210998       2.32203846      -3.43472490       1.60197288
O        5.70386001       2.65522999       6.10045004       0.69289542      -2.98570869       2.26530162
O        1.00742002       5.35495003       3.34984998      -2.22771041      -0.10619184       0.76920070
O        2.20991001       5.13992000       8.26415998       1.98057272       0.54305732      -3.91394295
O        5.54840000       1.98875997       0.53436704      -2.32149478       0.92362325      -1.06948117
O        8.42780003       6.54527003       7.66961002      -2.16500402      -4.78050240      -3.48127638
O        1.38888996       3.02299996       9.12795000      -1.88175797      -1.92207747      -3.85875921
O        7.01407996       0.64450797       5.46763997       0.46093593      -3.07739998      -2.07450661
O        4.57312995       8.45709998       8.95744000       2.50847750      -0.33218489       0.77093541
O        4.80408999       1.70616997       8.05983996       4.02224113      -2.80661396       1.28583250
O        6.73388002       6.43110001       4.55642003       1.41086509      -0.37878418      -0.96491625
O        8.98306000       7.04812000       4.54514000       2.76629949      -2.97034682      -5.74867705
O        3.69222002       8.93034997       1.53951995       3.01236744       3.32518968      -1.01319473
O        3.87062000       6.11434997       1.14467001       0.58458175      -3.53670482      -2.72771159
O        4.90028002       6.37874996       6.94163998      -0.82908766      -2.26263145      -0.60864514
O        7.77545002       7.44331001       2.63277997       1.40266101      -0.09533861      -2.64383229
O        8.58339000       5.09948003       1.65758003       1.49918681      -0.97773434       1.91973997
O        0.26930909       0.11939907       1.14615000      -2.13844540      -0.32658278       3.11154070
O        0.80521803       8.39283000       2.81290998      -4.55791127      -0.03176482       1.03426590
O        8.09883997       4.39910003       6.94897000      -0.27408605      -2.23202308       0.41881365
O        2.95489000       7.63642001       5.97335003      -3.70935864      -4.70486485      -2.19250071
O        2.14995998       0.73650602       0.14290903       2.32402949       0.49355014      -2.50229620
96
Lattice="9.83873198 0.0 0.0 0.0 9.83873198 0.0 0.0 0.0 9.83873198" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.65732411 stress="-0.21905979860369715 -0.010160483806006116 -0.022329565645600513 -0.010160483806006116 -0.2157628653745988 0.02014133425182982 -0.022329565645600513 0.02014133425182982 -0.32281945445674054" free_energy=-2698.65732411 pbc="T T T" config_type=wetmd 
Hf       9.15234003       9.72527999       6.74418001      -2.27112415       4.96924140       0.47825668
Hf       9.32952004       3.64282997       7.73871997       1.04193653      -4.51187091      -2.57813166
Hf       6.36587004       7.60909005       8.23468002       2.33112005       4.76120480      -8.20110898
Hf       9.53767003       6.66014996       2.32570997       1.47705531      -0.04805181       0.25497176
Hf       0.31916807       0.55326801       3.20579999       3.20329487      -2.27719099       2.05955611
Hf       6.78475996       1.95724001       2.33598003      -0.78612947      -2.65825705      -2.00592047
Hf       3.93507996       3.03584003       4.20000995       1.93521827      -0.61483966       5.61982848
Hf       8.74942998       6.16071005       5.85654004      -2.21800568       2.77531293       2.55167350
Hf       3.75130002       9.61542995       3.70203001      -1.16894956       1.73775933      -1.80684598
Hf       0.17156801       3.75582003       2.88779997       0.14080099      -1.55075607       1.48410763
Hf       5.92772996       4.78144999       6.84466003      -0.43191552       0.59021002      -0.26631531
Hf       5.13188998       7.18646004       0.66309197      -5.95759272       2.04022593       4.44429401
Hf       1.77200000       8.67634001       0.77373303       0.24286009       4.16765126       8.11267490
Hf       7.97585997       8.85940998       0.85904596       4.50774893       1.44761581      -2.02627470
Hf       7.45555998       8.84089998       4.26268996       1.07285291      -2.82976398       0.37205733
Hf       3.16921004       5.74978999       2.76304003       0.68778182       1.90030896       3.45742389
Hf       1.57186996       5.00331999       9.79986004       2.99367378      -2.12200886      -2.30211353
Hf       7.86684997       5.17741999       9.73161997       0.40565996      -2.42445700       1.38026378
Hf       1.36859999       7.85107996       4.73349001      -0.24346050      -2.48572486       3.50897190
Hf       7.71889000       2.64697005       5.35962996       5.92600989      -2.20919876      -2.20786560
Hf       3.28484003       2.40794996       8.24743003      -1.01923142      -0.70736119      -2.69771838
Hf       0.43796801       1.56230996       0.12868806      -2.16732749      -0.49593963      -1.43750840
Hf       5.65367001       0.77174197       6.45296997      -3.26595833      -0.90042811      -4.48373580
Hf       1.63540003       1.60273003       5.80209004       2.69229692       1.69400685      -1.57704697
Hf       4.92909000       4.25974001       0.07103801       4.05218445      -2.32157058       0.50364247
Hf       4.67724001       7.09447999       5.19752003      -1.39868879      -0.64017281      -0.78894691
Hf       6.51201004       5.08840997       2.94498996      -1.49824671       2.57142508       1.95985509
Hf       3.09902997       1.95071004       1.47383998       7.45134685      -0.16786887       0.87912535
Hf       2.97785998       8.61644004       7.73507000       1.79837057       3.09918103      -0.92949104
Hf       6.80681003       1.85503998       9.12491997       1.88243851      -1.15113295      -3.12915514
Hf       2.38841998       5.07632003       6.51270003       0.89875807       3.40122628      -1.52119361
Hf       0.06646801       7.50694001       8.44607000      -2.72799389       0.59279788      -4.63182986
O        4.51880002       1.35193996       2.78773997       1.85416351       0.65898991      -2.73227004
O        8.82019004       2.65849996       9.33174999       1.34870329       0.62019874       2.31889569
O        4.08252998       3.68962003       2.49996001      -0.30877150       1.80646855      -2.38614473
O        7.92589004       1.11701997       0.85066798      -3.91034419      -0.21402686      -1.30349186
O        1.00256807       3.73479004       6.50422996      -0.30086546      -0.33144667      -2.25125839
O        6.85896997       9.73832005       7.51823999       0.12247366      -2.47367287       6.37131241
O        3.48188996       3.46896000       6.16320003      -0.51937282      -3.31030357       1.56540788
O        2.69348000       0.65666806       7.22275000       0.20041644       1.72905003      -1.03799327
O        9.00354003       1.97191999       2.76684004      -2.37801894       4.39797464      -2.01776158
O        1.10967004       8.50555005       7.07166998      -6.74443767       4.27484954       1.93865085
O        9.49228002       8.76271001       4.92525998      -2.70365239       2.58063015       0.67624767
O        5.56131000       9.04411004       4.25301996       0.03074326      -0.38199195      -0.59656590
O        3.11874000       5.25945003       4.66766004       0.61724010      -0.05921341      -0.21152368
O        8.14903996       4.36013000       3.52780004       2.90542718      -1.67387333       1.44552049
O        9.70877000       5.41344999       8.67412000       1.19340102      -0.74722474       3.14235920
O        2.32015000       0.44786803       2.20732001      -1.87280824      -2.82365963       2.03371919
O        8.48172999       9.46045005       2.55691997      -5.41017944      -0.82194385       7.67429223
O        5.56013004       6.01415997       8.89572996      -0.46070428      -2.87140428      -0.09274083
O        9.77035998       7.65957996       0.51896802       0.06043516      -1.33301458       3.52659409
O        0.37936803       1.60040002       7.11536998      -0.91600185      -0.77664470       5.23489921
O        1.44514001       2.84373003       1.49768002      -5.43420081       1.55883155       0.46941283
O        4.77384003       3.61887000       8.11855002       2.05756386       1.56679922      -0.24709432
O        3.19459997       3.41128004       0.18406802       1.47034995       1.99758476      -0.44576795
O        2.03791997       2.50975998       4.00155004      -1.22940162       1.30211832      -1.96640647
O        0.63976807       6.30953002       6.77591002      -0.55233284      -0.81692487      -2.43188521
O        8.31538999       8.06548000       6.93851002       0.71284513      -3.88194803       1.01365318
O        7.20397003       3.92859004       8.50807998      -3.27648634      -1.34437130      -0.43844678
O        7.98258996       1.99383999       7.28197996       2.27246320      -0.28616542       1.28801775
O        6.17403002       8.81218004       0.53557305      -2.56491508       1.60080243      -0.21406721
O        6.36479998       5.72453003       1.14006002       1.32035423      -0.56883946      -0.14225349
O        8.90481996       9.50242002       8.88869005       1.99997647      -0.55836521      -0.30880233
O        6.45484996       1.91782005       4.22079998      -2.56246774       0.72586305      -3.73189777
O        3.20910000       7.80743997       3.92582004      -1.35405267      -2.29475147      -0.34496929
O        1.87110004       9.74804002       4.67716996       0.73925416       2.01084478       0.72791153
O        1.71204001       6.01587998       1.59427000      -2.70294845       1.15831236      -6.55572980
O        9.60772997       1.46373000       4.88346997       0.22207873       0.75404319       1.72679927
O        4.13708005       1.19138002       4.90510003      -0.84014323       0.43627220       5.30716284
O        7.63055000       6.98601004       9.76965001       1.18785196       6.02037007      -1.26317721
O        4.61676998       8.44527001       6.62454005       4.31897783       5.53781909      -0.41777094
O        5.74301996       4.72042998       4.70848999      -0.57687225      -1.98728042       2.01804624
O        1.94971003       7.61698002       9.19346002      -0.06601144      -4.26401192      -4.50208081
O        4.94883004       6.41669998       3.27073001       2.20358900       0.90248991      -2.08805806
O        6.84433997       3.60231997       1.43965000       0.22559302       0.99870439      -0.40789573
O        6.29667001       2.86706002       6.42930999      -7.05207936       0.50967756       0.92657136
O        1.12332001       5.38627000       3.39072997      -2.03418653      -1.17130821       3.05359350
O        3.06267999       5.27835003       8.25694999      -4.38575004      -0.76851691       5.98348412
O        5.31648004       1.99900001       0.62566799      -0.10994073       0.54704322      -0.99393621
O        7.65010999       6.05446001       7.56888998      -2.67595006      -1.63336648       2.32417861
O        1.51425002       3.07560001       8.81329004      -5.92650136       1.28622379       0.09897002
O        7.46134004       0.54046801       5.59806002       1.98435501      -2.43767830      -3.36159637
O        4.42664997       8.09611004       8.84398000       2.37602966      -0.97014170       3.87280056
O        4.82843003       1.31705999       8.01653998       2.28543488      -1.24935446       2.84215224
O        6.56228999       6.98703996       5.64234996       2.94451233       0.08299707      -0.69526257
O        9.17752000       6.63216998       4.14826000       2.57163411       0.57485473       1.02481529
O        3.23233003       7.77579998       1.60863002       3.35241460       0.72457629      -0.74832243
O        4.20896999       5.47054002       1.20586805      -3.61588199       2.79858881      -2.01873597
O        4.28224001       6.20553000       6.80686001       3.72840668      -4.80318266      -0.31351481
O        7.52169997       7.18778000       2.94040000      -0.94262205      -0.54829624      -3.48173083
O        9.30342005       4.71479996       1.28828002       0.97819105       1.72536904      -0.03530780
O        0.05290798       9.78578996       1.27822996       5.08019395       3.46313430      -4.91812900
O        0.88826798       8.52439004       2.95152003       0.19270473      -6.40844010      -3.73123076
O        8.24103003       4.35160002       6.09553002       0.77070609      -0.02335557       0.72098912
O        2.66002004       7.66642005       6.22375999       0.97131547      -5.38796630      -5.59233150
O        2.41376002       0.81567702       9.66114001      -0.45868288      -0.76036968       0.22419400
96
Lattice="9.81313936 0.0 0.0 0.0 9.81313936 0.0 0.0 0.0 9.81313936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.39744723 stress="-0.21891446035760306 0.0075719915285884076 -0.026649986833960925 0.0075719915285884076 -0.2150457979083251 0.005086791876872206 -0.026649986833960925 0.005086791876872206 -0.26451260915191105" free_energy=-2712.39744723 pbc="T T T" config_type=wetmd 
Hf       8.87453005       0.05182064       6.92331005      -1.41475620       3.87005803      -1.25559180
Hf       9.42370002       3.53063997       7.55508997      -0.39595556      -3.91066969       2.91905277
Hf       6.34186996       7.58744997       7.56609001      -2.24766093       2.50672956       0.48749051
Hf       9.61137003       6.30055998       2.79209996      -3.10242000       2.51303486      -3.55951484
Hf       0.29496060       0.54776061       3.33984997       0.58615581       0.16110379       0.75037407
Hf       6.70470000       1.78354995       2.02043001      -3.90342394      -2.25690687      -3.43629797
Hf       4.57877000       3.46486004       4.62778997      -0.67278198      -0.68548252      -1.38929704
Hf       8.37768001       5.90332999       6.10175000       5.67752495      -1.32045132      -4.21648245
Hf       3.67231001       9.42459998       3.39796996       3.30013300       6.18427619       1.33589003
Hf       0.41176060       3.52285001       3.32353003      -2.87345547       0.28793481      -4.21813982
Hf       6.03710997       4.36360995       7.01682995      -4.05918079       0.04621960       0.84699367
Hf       5.17891001       7.60538996       0.52606062      -3.22817333       2.77438654       3.21853837
Hf       1.69233996       8.63708004       1.46113003      -0.16383522      -2.40043532      -2.20258747
Hf       8.12881997       8.95309002       0.94112697      -3.29688902      -0.79519762      -3.55671356
Hf       7.66132996       8.31181000       4.17552004      -4.75798393       2.21276772       0.15052112
Hf       2.90529001       6.01122997       2.82955004       4.39923714       0.65775410      -0.65880158
Hf       1.82246003       4.83272002       9.80809001      -6.36526106       4.21565535       3.62535607
Hf       8.05704000       5.13319000       0.16447067       0.68581713       3.08350378       0.84985331
Hf       1.03891000       8.02227999       5.23061004       2.14901241      -1.61306219       0.95179169
Hf       7.76241001       2.43329999       4.72913998      -0.03661358      -1.66537615       5.18218831
Hf       3.39983004       2.21638996       8.25641002      -2.43848726       4.18515507       0.68121087
Hf       0.67646062       1.45709997       9.66617003       2.71820800      -1.70761807      -0.63026198
Hf       5.38965002       0.58114697       6.05734996      -2.30927217      -0.96063720      -2.50806789
Hf       1.90363000       2.03992999       5.71110001       1.77933529      -3.06439985      -1.69883225
Hf       4.92157996       4.60446002       0.32016064       2.49810302      -1.77198078      -1.50845353
Hf       4.68609003       6.78429996       5.03417003      -1.09244286       2.05639236       0.36923749
Hf       6.54267996       5.09796996       2.93997004      -1.30560210       2.99757292       0.40752817
Hf       3.20183003       2.40777003       1.68514997       1.95546880      -4.42436166       1.37402711
Hf       2.90364003       8.57833996       7.72081996      -1.78146156      -0.38960706      -1.82782241
Hf       6.55717004       1.89503997       8.74114996       1.94262495      -1.02354756       1.36591001
Hf       2.28575002       5.29461997       6.17916998       2.91129934      -1.23815926       3.47102749
Hf       9.64244000       7.64846003       8.55276997       1.22591264      -6.24949882       2.40649126
O        4.72316004       0.83404001       2.05803004      -0.10956340       3.32038263       1.38358291
O        9.07218002       2.35603997       9.16847999      -4.05204200       2.61315064      -0.42398481
O        4.26642003       4.10038996       2.31890999       0.56787337      -1.45279756       2.18005993
O        7.57425003       0.95432898       0.46201997      -1.70870554       2.06353208      -1.06018470
O        0.66098903       4.16901000       5.98052996      -0.18494997      -3.93361933      -0.39184092
O        6.74075003       9.66836003       7.18827001       2.92323568      -2.25771601       3.43710986
O        3.39754004       3.39694998       6.31172998      -3.20642311      -1.69680889       1.77764499
O        2.89196004       0.64064403       7.20617997      -1.00960770      -0.08287625      -2.73595431
O        8.73014001       2.05542003       2.93974002      -1.08229793       1.21273224      -0.58374148
O        0.62124002       8.62188999       7.09089001       5.09514266       2.89259267      -2.22869071
O        9.20584999       9.33612001       4.84353998       2.62796247      -1.28343706       3.63108706
O        5.26603999       8.78278004       4.13004998       3.87192785       0.47827059       1.01188958
O        3.35425998       4.93726999       4.38281996      -1.18519513       2.19035515       2.63865856
O        8.43382000       4.78561999       3.54262005      -1.37025641      -3.21076430       2.10517710
O        9.75312004       5.48769997       8.66137002      -3.33337716      -1.29629766       0.70884413
O        2.11221996       0.79726066       2.50687999       0.70690881      -2.95693776      -2.85925823
O        8.43359999       9.50376002       2.65289999      -2.29419357       0.04715310       4.58820793
O        5.59611003       6.07326000       8.91345004      -2.35293128       0.63038040      -2.56722307
O        9.31558003       7.48710003       1.19907996       1.01344116      -1.43250935      -2.14062733
O        0.67806065       1.44824999       7.11251002      -1.12152782       0.71850258       3.74861576
O        1.29821004       2.71438000       1.28331997      -1.98197000       1.41573242       3.23059073
O        5.06361004       3.32708004       8.32324996      -0.14643820       3.12683666       0.28795636
O        3.14945004       3.59292004       0.10874067       5.39359092      -2.85732477      -0.54150677
O        2.01196000       2.72382995       3.73138000       1.69527507       0.49742763       1.08200752
O        0.72296067       6.33348002       6.48668001      -4.60066389       2.24115489      -0.76601036
O        8.46799003       7.79678004       6.98306000      -3.65167772      -0.07121880      -1.42196161
O        7.36501005       3.82287997       8.85021005      -0.67555875       0.37466450      -2.84227431
O        7.90961004       1.87894005       7.21885001       1.23728581       0.13523060      -1.43117316
O        6.12396999       8.95925002       1.48928001       2.21991652      -1.65744332      -1.95116452
O        6.12633996       6.09573003       1.12195997       3.26988478      -3.54783005       2.80094584
O        9.29453997       9.45590998       8.91424000      -2.49748417       3.05909078       0.11415096
O        6.23006003       2.83683002       3.58585998       0.53266375       1.77269823      -0.86297097
O        3.16163001       7.78846998       4.24117004      -5.36779395      -3.47049822      -1.37629713
O        2.25324998       0.29036069       4.62163998      -5.51695610      -1.70980558       4.24113694
O        1.50112996       6.57220995       1.71344999      -0.06089309       0.17873271      -1.98454948
O        9.75470997       1.73068000       5.11953001      -1.32458256       2.73380343      -3.64669364
O        4.01897996       1.67986000       4.64719997       0.80374197      -2.61243267       0.15648017
O        7.62824997       7.39754002       9.29656000      -0.45101818       0.54412712      -0.27155975
O        4.64251998       8.59957000       6.39560004      -0.28467784      -1.31646140       0.59411424
O        6.09901998       5.06170001       5.02083005      -1.15728864      -0.96905084      -2.84166897
O        1.54780999       8.14804999       9.37181000       2.99166878       0.49632410      -0.34355878
O        4.79474003       6.57727000       2.99298003       1.95133519      -1.98610309       1.53232148
O        7.01853999       3.98422996       1.37169004       0.73845624      -1.39731599       1.75388475
O        5.87490005       2.65452995       5.91331996       0.83694453      -1.05367752       1.36085598
O        1.03254000       5.23820001       3.76169004       4.33074316       1.35799577       1.79909010
O        2.40133997       5.59563998       8.34629003       1.90240425       1.62040204      -4.88581738
O        5.45068000       2.56068003       0.57276066       0.39482174      -1.37072345       1.21300173
O        7.15042996       5.81674002       7.38413998      -0.19208035       1.32915393       3.95622198
O        1.25197003       3.28665000       8.80961996       0.63021542      -0.81218678      -4.55228424
O        7.07401004       0.43946064       4.86696002       0.20039189       3.47115598      -0.32131926
O        4.44153001       8.56352997       8.66162997       4.02161135      -1.94256536       4.46235471
O        4.87322002       1.18976003       8.06374002       4.84301562      -3.93718036      -1.33110977
O        6.48872997       7.21398996       5.56462997       4.29876991       1.44812196       0.86063240
O        9.01550001       6.79419004       4.59361002       1.27957478       4.43716397       0.35229010
O        3.62029998       8.33655000       1.87738996      -1.73961820      -2.16493703      -4.83826051
O        3.49957000       5.74267997       0.91507603       0.02920759       2.72752764      -0.83879648
O        4.37144997       5.50282996       6.67967001       1.92419857       0.66060580      -0.59578869
O        7.38114000       6.96344000       2.90494999       0.99031728      -1.43905524      -1.31273343
O        9.72817004       4.71584003       1.53735997      -1.41359709      -0.52808511      -2.12441649
O        0.23616066       0.12125066       1.22670002      -0.04492519       0.63134503       1.08267836
O        0.76246062       8.14236995       3.28996998       0.81367925       2.00240496      -1.58048590
O        7.82622004       3.94483001       6.16641005       3.74910534       0.43428938      -0.87483739
O        2.74877005       7.20003999       6.25354003       0.01965450       1.38579214       0.83310227
O        2.74222998       1.20606996       9.71023005      -0.16984680      -2.07632676       1.87743239
96
Lattice="9.80568846 0.0 0.0 0.0 9.80568846 0.0 0.0 0.0 9.80568846" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.65506446 stress="-0.21941748658426063 -0.006555327205283859 -0.01944583233554072 -0.006555327205283859 -0.2588801907950048 0.030544141360373048 -0.01944583233554072 0.030544141360373048 -0.2475827050090981" free_energy=-2703.65506446 pbc="T T T" config_type=wetmd 
Hf       8.73338004       0.15533152       6.82147005       2.22040804      -3.50201547       0.10249171
Hf       9.64392000       3.33437004       7.73175995      -1.22675705       2.01678295      -2.42456239
Hf       6.09328001       7.34701004       7.65770004       3.43839910       1.89819750      -0.46327076
Hf       9.62861999       6.43579996       2.66592998      -1.51902089       3.66361854       4.12100333
Hf       0.06854157       0.55871156       3.23358001       1.70414504       2.05369121      -2.82489935
Hf       6.47032001       1.26603999       1.78619999       3.00034506       4.35644721       1.28357388
Hf       4.54646001       3.55453000       4.55077001       0.88159305      -0.66096481       1.78394491
Hf       8.44085998       5.77648999       5.69129003      -0.91725388       0.32904676       8.93946212
Hf       3.79825000       9.38704999       3.29308005      -4.46111017       0.38265288       1.83299341
Hf       0.52431153       3.65091002       3.18841001       1.47351411      -3.05322009      -0.14264920
Hf       5.83412998       4.46168003       7.09611002       2.85556046       1.77772915       1.05915119
Hf       5.19068002       7.74118999       0.85651002      -3.13273260      -7.80145286      -0.24287099
Hf       1.55665000       8.37933998       1.34988000       3.06967772       7.87507806       0.25224294
Hf       8.07108002       8.66782000       0.93552396      -0.51928068       4.43513739      -1.46456592
Hf       7.26988996       8.57070004       4.19994002       1.14316992      -1.35936902       1.03765868
Hf       3.03437000       5.94279005       2.87887002       3.57985756       1.54776759       0.12100153
Hf       1.65548997       4.89743002       0.14894154       1.81389137      -0.77494504      -2.18822353
Hf       8.13413001       5.49506996       0.09747158      -0.73903275      -0.11158396      -3.84118840
Hf       0.85236604       8.17824001       5.28984004       1.91168194      -1.87624741       1.97520128
Hf       7.94408998       2.67078998       4.75029998      -3.54236498      -1.25798964       1.17047902
Hf       3.32550001       2.28692002       8.28433001       0.93186273      -1.56154497       0.84984274
Hf       0.57941156       1.32303997       9.49544001       1.30380681       1.39149811       2.38815666
Hf       5.24828000       0.28821154       5.85691997       0.35693530       4.29757495       4.00525420
Hf       2.06123004       1.82311998       5.54522998       0.65425493      -0.16131491       2.37841710
Hf       5.01832004       4.60196001       0.46661153      -1.15647990       3.64972099      -1.14357457
Hf       4.73558997       6.82379998       5.10472002       2.31811014       0.84451103      -0.77635907
Hf       6.77571004       4.92253003       2.88494003      -5.41312062       5.76620427       9.93521796
Hf       3.42850004       2.20164005       2.04290998      -7.13345567       1.96278449      -1.03048741
Hf       3.15140001       8.62139996       7.83612003      -4.51400844       0.53939213      -3.29198154
Hf       6.66768998       2.30555005       8.61552999      -3.01078759      -3.88823670      -0.02792233
Hf       2.18079002       5.39549996       6.52781998       3.67131705       1.15313770      -1.16866053
Hf       0.01801158       7.56972997       8.47703003      -2.88704722      -0.69092225      -5.26341681
O        4.72768002       1.00662001       2.57530002       3.98971983       1.55139601      -1.43009677
O        9.45223997       3.16804997       9.60635999      -4.33243277      -3.09907859       2.30694420
O        4.16185002       4.07404999       2.61565004       2.33469289       1.99253754       0.46318233
O        7.45741003       1.11231004       0.07513158      -0.24078807      -0.05492439       0.96824725
O        1.29498001       3.73221996       6.24965005      -2.11219237      -1.24012633      -0.17503888
O        6.87652997       9.24470002       6.69337000      -1.04538443       0.38002001       0.91792292
O        3.71538997       3.35300996       6.25732996      -3.50821744      -0.25102305       3.43947221
O        3.09379002       0.64180800       7.08081001      -3.55273397       0.55957641      -1.35652022
O        8.74156005       2.50122001       2.71603999      -2.02453567      -1.14720196       2.19122856
O        1.18645997       9.08392997       7.17700999      -3.27785595      -1.95749954       0.39002949
O        8.75553002       9.69315004       4.70358999       3.71821125      -0.20972866       4.18562512
O        5.27819000       8.46779003       4.02460000       3.44484663       2.35279941       1.55441634
O        3.56929001       5.44647003       4.82165999      -3.14874383      -4.05719152      -0.77355983
O        8.60298998       4.70077998       4.09378001      -0.31233309      -1.47465545      -4.79472882
O        0.09931152       5.19829002       8.56954003      -1.31307892       3.47237649       2.65798502
O        2.13841003       0.61911156       2.70595004       1.61709272      -0.76335902      -1.69622400
O        7.94825004       9.79213004       2.57822996      -1.75592640       2.79956629      -0.18802938
O        5.44361000       6.09039998       8.89078998      -1.08802932      -2.39497441       5.08385771
O        9.41592999       7.31920003       0.84011158       0.75083603      -2.49161056      -2.50398909
O        0.51371159       1.51325003       7.52200000       0.76815823      -1.56359727      -1.84904577
O        1.27594001       2.62601004       1.79295003      -0.35956443       0.29627808       0.12485149
O        4.65694002       3.71430997       8.50835999      -0.22203436      -0.41312925      -0.76884992
O        3.07572000       3.56320000       0.82581155      -0.29180552       3.21936486      -5.76852643
O        2.68093004       3.02213005       4.02544996      -2.44855603      -0.21730353      -2.16120374
O        0.65311151       6.52913002       6.73447996      -3.55654471      -1.15385600      -2.05634986
O        8.69160997       8.03354002       6.90123001       1.60731534      -0.88628567       0.16312161
O        7.03477995       4.14291004       8.96805998      -0.40924762      -1.31312401      -1.43305919
O        8.00615999       1.80500995       7.28771004      -1.25816718       3.03045537       0.63790996
O        5.95203005       9.31259000       1.23315004       1.89848277       1.86027978       0.71439290
O        6.55312003       6.34274996       1.07804004      -0.80202576      -2.38805019       2.89745169
O        9.09657000       9.39191998       9.12259998       0.74339479       0.40460137      -3.75359857
O        6.09263999       2.85607003       3.46431002       3.74973829       0.37109784      -1.36172547
O        2.80700001       8.02240997       4.02994998      -3.37068968      -5.80065803       1.28027144
O        1.49238999       0.05150153       4.77654000      -1.12148398       0.99773021       1.04261592
O        1.68473004       6.60016997       1.59512998      -3.98207924      -5.67504735       2.43968121
O        0.34981156       1.99529002       4.62155001      -3.74666534       3.79208951      -0.12974681
O        3.68513001       1.03662002       4.83259000       3.46341386      -0.44767640      -1.49944212
O        7.29201003       7.58165997       9.31133997       1.48258609       1.59472611      -1.10588825
O        4.74928999       8.25662002       6.38604002      -1.26987420       2.55788850       2.51230143
O        6.27430998       4.83838997       4.95655999      -1.90121757      -1.47012928       0.23546930
O        1.60161997       7.92606997       9.32019000       4.94514873       1.06925632      -0.83719820
O        5.07698002       6.40940001       3.01944996       0.41548193      -1.25518729       0.51604508
O        7.24878999       4.38796998       1.38555996       2.39721911      -7.85179612      -6.45837534
O        5.81578001       2.77370999       6.23244999       3.27350297      -2.03792937      -1.96569197
O        1.20243000       5.47025000       3.85549002       0.11648192       0.86467734      -0.44557046
O        2.57375004       5.70940996       8.30651999      -0.18524152      -1.04512870       3.17806973
O        5.33210001       2.70056005       0.56311157       1.64711955      -5.40849407       2.71130480
O        7.48890002       5.88075005       7.57488002       0.43842029      -0.45728591      -0.56284386
O        1.52165997       3.19254997       8.79090002       6.18690548      -0.27298187      -0.88540346
O        6.86000003       0.88888595       4.87209996      -1.04580928       1.41985360      -2.04963952
O        4.60887999       8.32165997       8.99078996       0.48658445       1.31809167      -1.09660057
O        4.94369002       1.09486003       7.69156997       5.08360658       1.63272634       3.50280332
O        6.85922999       6.84543995       5.51397004      -5.40577728       4.25812070      -0.06817903
O        8.73997996       7.19024002       4.68322005       6.80154783       4.98740005      -6.72690551
O        3.50283000       8.05841999       1.93763002       0.37124645       1.01921251      -3.66640383
O        3.55142003       6.00636003       0.93425099       2.64660896      -2.87762878      -1.79739339
O        4.71859005       5.92971005       7.00301001      -2.63593490       1.69738990      -5.27917598
O        7.74798003       7.54280002       2.59337005      -0.11514448      -3.18980692       0.79271550
O        9.61318005       4.90521005       1.54009996       0.63862014      -0.91075227      -0.66472404
O        0.30831154       0.18825157       1.17555996      -1.71252991      -0.88014689       2.37743566
O        0.27951154       8.41446003       2.89475004       1.49744483      -2.24136463       2.07828190
O        8.37913004       3.98072003       6.39139000      -0.97559721      -3.55092307      -1.71530108
O        2.57904001       7.47759004       6.13724999       2.03233440      -1.10341278       1.52066599
O        2.64053001       0.85361499       9.76257000      -0.17459775       0.81239111      -0.80073056
96
Lattice="9.79359004 0.0 0.0 0.0 9.79359004 0.0 0.0 0.0 9.79359004" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.94053023 stress="-0.24567310449422333 -0.028385196406930373 -0.004631579991658308 -0.028385196406930373 -0.2501511794872397 0.04137016909340736 -0.004631579991658308 0.04137016909340736 -0.24575339585432057" free_energy=-2707.94053023 pbc="T T T" config_type=wetmd 
Hf       9.05992998       9.66227004       6.68381004      -0.22266336      -3.37404215       1.28987687
Hf       9.34329997       3.34453999       7.44768000      -2.16131355       1.25407362       0.83369092
Hf       6.33261004       7.93570997       7.50798002      -0.19547246      -4.47792133       1.28034975
Hf       9.54727998       6.59530997       2.31982001      -4.06972865      -0.12628996       0.84342982
Hf       0.26380993       0.54686202       3.14213998       0.65756250       0.10068212      -0.56114826
Hf       6.32816003       1.70568004       2.49164003      -0.30102307       1.24198653      -2.81687980
Hf       4.36164995       3.48392001       4.32565998       1.93051865       1.86156947       4.38949488
Hf       8.54820001       6.09133996       5.83385002       0.04866763      -1.04307074      -0.36264867
Hf       3.85975001       9.64380002       3.42588995       2.92971862      -1.25484320      -0.32818778
Hf       9.51859005       3.60536004       2.93842997       6.04880968       3.51774995      -3.24856730
Hf       5.94167001       4.31314005       7.19231998      -3.09908682       1.81450793      -2.86486213
Hf       5.24388005       7.33331996       0.87756795       2.21714098       3.49201836       1.07042195
Hf       1.96838996       8.37695997       1.28279997       1.79075262       3.27331349      -1.43313369
Hf       8.21888996       8.87953998       0.97480998      -1.14779968      -1.68327058      -4.09396502
Hf       7.21192998       8.68822005       4.10159997      -0.67744998       1.63719622       0.75083877
Hf       2.76437996       5.67720997       2.86709004       7.05716833      -0.43707972      -2.03722905
Hf       1.41574003       4.63882001       0.02187996      -3.36893373      -8.36520214       8.06340803
Hf       7.61097999       5.50487002       9.48711002       1.85326829       2.31086980      -1.50368456
Hf       1.13859005       7.74767000       4.83003995       6.20774806       3.75102116       5.01228200
Hf       8.01278004       2.34774996       4.91069996      -6.29962286      -5.85344081       1.67953539
Hf       3.64257999       2.19054002       8.52886002       3.31055236      -1.10860317       1.01559084
Hf       0.73520999       1.42273001       9.26455000      -3.53268293      -9.52992683       1.16721079
Hf       5.28550995       0.76127896       6.15628997       2.33656719       4.65484723      -5.54954078
Hf       1.73972002       2.06073000       5.91246004       4.18664241      -5.87739036       0.04731619
Hf       5.10604996       4.16746999       0.79250994       1.42809123       0.28526485      -0.16539628
Hf       4.45533005       7.24953002       5.01579997       1.52170564      -4.89368336       3.96709767
Hf       6.53385001       5.63546999       3.37058996      -4.34643429      -2.74707037       1.75650442
Hf       2.88091996       2.06398999       1.78874996      -0.87587455       0.19280800      -0.78239265
Hf       3.25004996       8.82476003       7.82698995      -2.92921557      -2.67854534      -1.54092996
Hf       6.99795002       1.78403004       9.19736000       1.83974866       1.22177005      -4.05062589
Hf       2.75737000       5.16763998       6.73713996       0.58134586       2.67663078      -2.40286608
Hf       0.56671001       7.10519003       8.26113001      -2.70397307       0.24602517      -3.85623822
O        4.37352997       1.84432995       3.17047998      -1.06018119      -0.79665878       0.09459872
O        9.42638996       2.84754996       9.43137000      -4.35311437       2.06020363      -1.59693044
O        4.52796999       4.59161001       2.71173001       0.10631297      -1.11702485      -2.01575968
O        7.68430998       0.86560998       0.86271000      -0.83948564       0.28855917       0.50919980
O        1.17012002       3.80514996       6.00781004      -0.55650468       2.50315422       2.19602172
O        7.11119996       9.43804002       6.70709999      -1.69813343      -0.45435493      -1.71913752
O        3.96665997       3.58613003       6.93746001      -1.92172177       0.11309345       2.83950909
O        2.88016996       0.77386696       7.28771003      -0.21144265       3.91401427      -0.12311480
O        8.54594004       2.13513004       2.88635001      -4.53616774      -2.34955254       0.95371988
O        1.07411003       8.82034997       7.01513004       0.31877470      -1.07229424      -2.00124939
O        8.86868996       0.11213994       4.78455000      -0.15293958       1.03541546      -0.41422859
O        5.26896995       9.03652996       4.65239001      -0.85443717      -0.13499748      -1.88794702
O        3.12660000       5.29842995       4.82154999      -1.31801556      -0.96068254      -1.90354078
O        8.41851995       5.44319997       3.61336003       4.22843211      -3.95881262       0.03349025
O        9.53795002       5.19199997       8.28511000       0.45079749      -0.95342830       1.00385055
O        2.26070003       0.41460997       2.64280997      -2.48793486       0.42876535      -6.08505415
O        8.43416002       9.26491001       2.76515003       1.88654652       2.71368544      -1.27485274
O        5.46498004       5.44507995       9.06099004       1.47787208      -1.15859961       0.45118800
O        9.14496997       7.03782002       0.16390905       0.11794144       0.05563529       1.59790433
O        0.21850998       1.44335002       7.08925997       4.34921445       4.20829853       1.52917791
O        0.63590505       2.06611001       1.67266996       2.17969696       0.92078435       0.31084077
O        5.50917998       2.88432999       8.86472003      -3.51757822       3.58772705      -1.82209398
O        3.30045003       3.49383005       0.38290998      -3.88806591       2.53275924      -1.63302597
O        2.18834998       3.78328998       2.68721998      -1.95253553      -0.47251670       0.95636113
O        0.71290999       6.15096001       6.00294997       1.35052986      -0.70852862       1.95872819
O        8.89076001       7.56534999       7.09393004      -2.51988497       1.65710530       0.49676091
O        7.42511998       3.95566001       8.39285996       2.75561921      -4.64637430       0.50795639
O        7.76868000       1.71985999       7.03680002       0.85827105       2.68088164      -0.08950600
O        6.10665997       9.66952004       2.49522997      -2.11065712      -4.87582320      -3.02189391
O        6.69980004       5.59866000       1.40556997      -0.70499367      -2.00950158      -1.49563082
O        9.00972999       9.71967997       8.54261003      -1.28183009       0.75087980       6.39597280
O        6.25819002       3.51543001       3.66647997       4.61662840      -1.60989032      -1.70506037
O        2.98244002       7.81067001       3.82800996      -0.23138994      -1.02721227      -1.70230888
O        2.17375998       0.15378992       4.64022000      -2.95457256      -0.99320281       3.78817069
O        1.52071997       6.23046995       1.31710996       0.38188409       1.49004924      -1.89154772
O        0.28500992       2.06205997       4.70723000      -1.58473538       1.93066902      -4.35301578
O        3.56963997       1.95558004       5.34197999       0.41532355      -1.03974225      -0.67191078
O        6.72774997       7.69979002       9.47994004       5.85267450       0.17955541      -0.04857125
O        4.82305996       8.79436004       6.59767003      -3.07902053      -5.07664178       1.01369521
O        5.28525003       5.19996001       5.00844998       4.06994364       0.45148844      -0.52041246
O        1.79536004       8.20037998       9.06918002       2.66093261      -1.04966198       4.03901479
O        5.21953005       6.93699002       2.94404004      -2.74767485       1.58797865       3.32521086
O        6.81769998       2.98051998       1.08975999       0.48441704       3.23044681      -1.85660252
O        5.79212003       2.72159999       5.72106998       1.57029730       0.82503829       1.84260300
O        1.19763002       6.29074999       3.52885996      -3.67957382      -3.43605456       2.45327868
O        2.03349001       5.49838999       8.54449001       4.42506820       7.45009141      -7.00514844
O        4.65082000       1.87160001       0.96210995       0.85214724      -1.68325472      -1.27606692
O        7.33755000       5.91540996       7.38422998      -2.99440143       0.85196085       1.36848858
O        1.73602000       2.89826000       8.52789996       1.20961698       2.03750305      -2.35163525
O        6.61597004       0.91395800       4.23298000       2.64718491       2.69354445       5.52012183
O        4.71623001       8.20022005       8.82100996      -0.66327556      -0.72605934       2.42125270
O        5.29137005       0.79071301       7.95991003       0.10728931       1.47067519       5.75983699
O        6.80744002       7.17949997       5.46503997      -1.07231967      -0.07115424      -1.98645325
O        9.16912998       7.43008004       4.48338996      -5.70414861       0.96202303      -0.36150020
O        3.99018995       8.60083997       1.66992002      -3.26289725       2.13753881      -0.57245797
O        3.97682004       6.13908998       1.08401997      -5.82285825      -5.02881585      -0.59113239
O        4.55790997       6.07808003       6.87375996       1.47447045      -0.29856882       1.91573091
O        7.33998998       7.36758998       2.60266996       3.24480097       0.38658687      -2.10695716
O        9.49640002       4.50316997       1.15165998      -1.75515788       2.48266983       3.17763051
O        0.31610996       9.54201005       0.90419996      -0.39982370      -0.31382527       1.19660977
O        0.61865002       8.32420004       2.87672996       2.98303890       0.31777862      -1.91802724
O        8.11504999       3.95690996       5.79035003       1.61522905       4.10625397       1.77528708
O        2.83954997       7.34434000       6.28622995      -1.47710638       0.92555828       0.46730215
O        2.32525996       0.46220995       0.05557999       4.68888983       2.97290740       0.53450800
96
Lattice="9.79628754 0.0 0.0 0.0 9.79628754 0.0 0.0 0.0 9.79628754" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.35270436 stress="-0.2581137046448157 -0.04272505046654592 -0.013844956836858621 -0.04272505046654592 -0.24884389056989542 0.03360252609548003 -0.013844956836858621 0.03360252609548003 -0.26820789228308284" free_energy=-2708.35270436 pbc="T T T" config_type=wetmd 
Hf       8.94557000       9.54724005       6.72835997       2.95590421      -1.34153386      -0.43718218
Hf       9.72254001       3.21023001       7.41009998      -0.02254407       1.98780354      -4.07612093
Hf       6.08968004       7.54696999       7.82743996       3.90718367      -3.33052683      -3.60333754
Hf       9.49329003       6.67184000       2.77359997       2.29028452      -1.72001647      -1.95071951
Hf       0.02604245       0.67461243       3.30069000       1.05832267      -2.93058894      -3.27850962
Hf       6.49244000       2.04185001       1.89970999      -1.29674752      -6.33222867      -1.61203456
Hf       4.66038003       3.05059999       4.49528996       0.94424344       2.88098723       0.26777953
Hf       8.58842997       5.86771997       5.63079998       3.06595555       5.21134119      -0.05930067
Hf       4.13216999       0.01229248       3.07544004      -1.64857910      -3.94925133      -1.35528783
Hf       9.40705997       3.35762005       2.57104997       6.80102004      11.88106320      -3.51100499
Hf       5.83050005       4.54880003       7.24405996      -1.02244065       2.16523553      -3.62203666
Hf       5.30322996       7.63920997       0.93381201      -0.86040892       1.84523210       3.37433993
Hf       1.70710998       8.51480999       1.64368999       2.94862540       0.29316814      -0.33851986
Hf       8.01031000       9.16089004       0.54003896       1.65955156       0.54436894       3.86903135
Hf       7.21975998       8.90962996       4.20727999      -1.87087348      -2.29891998      -4.54213882
Hf       2.97143002       5.80857997       2.68910003      -2.53175616      -0.75550686       4.43679607
Hf       1.16417004       4.41749999       0.04503246      -2.89200635       1.27724500       3.42504571
Hf       7.88030004       5.66854998       9.61893996      -1.65446923      -0.67871366      -0.00741981
Hf       1.25583998       7.93555002       5.05054001      -1.04513398      -3.17932162       1.95168319
Hf       7.78159999       2.40961998       4.90990999      -0.58346408      -1.26153462       2.28357709
Hf       3.70580999       2.20555998       8.67854005      -0.80875581      -2.26629768      -2.45818708
Hf       0.97841245       0.96313200       9.51586998       1.11943462       2.35555762      -4.61416211
Hf       5.22208995       0.26953701       6.29882999       1.12454710       6.55411226      -0.77163206
Hf       2.04060999       1.46906000       5.96504001      -4.44444553       3.96280975       0.30062177
Hf       4.92185999       4.52852004       0.68551246       2.73048042       2.20979615      -1.60186389
Hf       4.67688002       6.81929000       5.11699998      -0.96711658       1.34954176      -2.46748513
Hf       6.65096000       5.49993001       3.31829001       0.63854118       3.80211707      -2.17825786
Hf       3.02658998       2.62125996       1.75260002      -6.88710147      -2.34317952       4.09724027
Hf       3.09966999       8.25155005       7.80106002      -3.65127531      -3.68383414      -1.34662487
Hf       7.14763001       2.45640000       8.65621999      -1.66047459      -6.46314391       1.07766011
Hf       2.52763997       4.96347002       6.51586997      -0.75359733       9.26420463      -1.78410999
Hf       0.24261251       7.39600998       8.78690002       2.45158127       1.08213120      -6.01826563
O        4.26680997       1.88476997       2.88540000       4.55962283      -0.50631798       2.88031718
O        9.21232996       2.40990995       8.93066005      -3.34430001      -2.50744825       6.02937150
O        4.25761997       4.14161998       2.55937005       0.60721921       1.15359852       0.78307756
O        6.82008996       0.74831245       0.13178505       0.94778096       2.85631186      -0.88758047
O        1.54432997       3.52928000       6.26669004      -7.37582125      -5.37332187      -2.00656386
O        7.05215000       9.01853000       6.82113003      -2.28526503       0.16323171      -0.16827250
O        3.46717997       3.44075997       6.95389001       5.46383275      -2.58616602       0.54146306
O        2.97870004       0.17844251       6.97243996       2.76704239       0.98569660       2.52390855
O        8.38811999       1.98420003       2.44983002      -4.70769970      -4.41276054      -0.14205645
O        0.88856198       8.69090002       7.06927000       1.01246975      -3.97245024      -1.70304567
O        8.35635004       0.47472996       4.92525000       2.67336501       3.06832719      -1.07515372
O        5.14922997       9.14135997       4.50568000      -0.24368182      -3.57348539      -0.08653415
O        3.12156998       4.57664000       4.57847004       2.61999172       0.04459351       1.69330820
O        8.71494001       5.01625996       3.56542997      -3.01374595       0.68819717       1.68782618
O        0.02986242       5.10638003       8.26867004       1.49858028      -2.19382219       3.39013842
O        2.07631002       0.66701247       2.65985998       0.99535643      -0.04506803       0.15309265
O        8.16589003       9.64962996       2.60693005      -1.15588871      -0.38171742      -1.17479033
O        5.77157998       5.62430005       9.09025999       2.32984485       1.06729987      -2.17370898
O        9.11104996       7.39712000       0.63981249       0.88777852      -0.04793105       2.42997045
O        0.75533197       1.06619002       7.39113996      -0.30487598       3.28862724      -0.53760127
O        0.77519503       2.41448002       1.27539004       0.99640120       0.71098576      -1.80825546
O        4.93403002       3.49856002       8.62156004       5.45307038       4.49911852       0.38647316
O        2.93045999       3.92523997       0.50501244       4.12374588       4.11106414      -6.46058604
O        1.67903999       4.23544000       2.34103000      -0.21370891      -1.82058320       0.05224596
O        0.55131243       6.18191003       6.29544998       0.26170536       0.39889953      -0.53645303
O        8.32171997       6.86619002       8.08325002       0.46614064       1.49035021      -0.45197095
O        7.67027998       4.13757000       8.05415005      -0.25595178       1.49573109      -0.10102080
O        8.12262003       1.48254998       6.96936001      -0.50323830       4.79668519       0.30568019
O        5.90668999       9.31908001       2.04224999      -0.63987220       0.69661713       0.64610122
O        6.51082998       5.99051996       1.41823999       0.30826771      -3.10145297      -1.07785677
O        9.32344004       9.42335002       8.67848000      -3.26923212      -0.63206809       3.89561935
O        6.46529997       3.43953004       3.13164997       1.10268788       1.95265327       3.96101274
O        2.58561999       7.81854003       3.55747999       4.28320054       1.20150988      -1.43535496
O        1.11079997       0.25351244       4.93106997      -0.33033544      -2.00954635       0.59435968
O        1.38421004       6.40624001       1.64624996       0.82559119       3.16310995      -3.51143132
O        0.18910244       2.39847004       4.05363002       1.12911126       2.31609939       5.01236082
O        3.72786995       1.41580003       5.24716002       4.29561359       0.87910490      -2.93181618
O        6.94486998       7.67347004       9.54764003      -0.35172484       2.24336424       2.85376658
O        4.72535999       8.34831003       6.49119998       0.22332499      -2.98074664       1.53482144
O        5.67569999       4.99014002       4.87675005      -2.56164162      -2.75079398       2.85985951
O        1.93200002       8.54142004       9.37054999      -1.40657133       4.38479055       3.80084762
O        5.09522000       6.80557000       2.99134999      -2.41908409      -0.49248150       2.78107579
O        7.19470000       3.42613000       0.65682599       0.74270866       1.35245728      -0.60271357
O        6.26970004       2.73163003       6.18667004      -2.09454138       2.92777122       0.86894086
O        1.32298001       5.89739997       4.00992995      -3.14749309       3.07529800       0.42563871
O        1.91870000       6.70145996       8.27306005       3.73044979      -5.69061189      -0.09893287
O        5.06724004       2.59888004       0.75231903      -3.01770894      -2.86266647       0.78260999
O        7.07855002       6.01561001       6.64911996      -4.79838993      -1.45975686       2.27512119
O        1.60191000       2.83025004       8.75308000       1.50186748       0.96698081      -1.36598182
O        6.14732002       1.29947000       4.47864999       0.85187161       0.44695895      -1.67903993
O        4.67074999       8.22712996       8.87410000      -0.39973623       0.99648730       3.28768256
O        5.24035004       1.13504999       8.04214000       0.25474157       0.38335171       0.40148360
O        6.57575997       7.12550000       4.82624000       1.64628343      -0.31330331      -0.37412363
O        8.85110998       7.96375001       5.13072997       1.19491050      -0.39370471       0.50590247
O        3.66668998       8.78221004       1.46293996      -0.94511568      -0.60023213      -0.05895180
O        3.99805000       6.25556998       1.06649998      -2.69323625      -1.27388554      -2.79842017
O        4.57463999       6.19063000       7.19394000      -0.48429150      -2.46407134      -1.49727475
O        7.79233996       7.49275998       2.71674996      -2.07146969      -1.50279766       1.41430408
O        9.10746001       5.13925000       1.25204000       1.73062051      -2.51869240      -0.65902865
O        0.15858250       0.17435246       1.11208005      -1.73232938      -3.36531113       3.83261142
O        0.47341245       8.55254000       3.23147002      -1.22468757      -2.84267812      -1.34993137
O        8.76945998       4.07621996       5.70274999      -0.70370635      -6.87658955       1.25990362
O        2.83794003       7.14717997       5.92960997       0.00495451       0.04803761       0.35879122
O        3.13347002       1.23693001       0.39721242      -2.88929379      -2.43296469      -0.90480952
96
Lattice="9.80253086 0.0 0.0 0.0 9.80253086 0.0 0.0 0.0 9.80253086" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2706.00219955 stress="-0.2654884138913532 -0.011251887298791372 -0.005169952608510814 -0.011251887298791372 -0.24756853763222758 -0.016911476960930077 -0.005169952608510814 -0.016911476960930077 -0.27737303922716183" free_energy=-2706.00219955 pbc="T T T" config_type=wetmd 
Hf       9.06898003       9.57875996       6.67924005      -2.20199395      -0.60916641      -0.65126692
Hf       9.61925000       3.10693000       7.34200004       0.92064757       6.41144586      -3.67059178
Hf       6.48504995       7.89150002       8.07699998      -1.74882509      -1.33311830      -1.07089154
Hf       9.44192996       6.80573004       2.33809995      -2.19698785       0.56848300       1.75196217
Hf       0.00258914       0.65071200       3.15687997       1.70928095       3.85033145       0.30489803
Hf       6.40719002       1.98346997       1.87275999      -0.10640735       0.39638317       4.50615169
Hf       4.78879001       2.90820995       4.71838000       0.57683436       0.92885255      -4.13271767
Hf       8.42792000       6.16246003       5.73874005      -0.62153237      -6.68614390       2.86255023
Hf       4.02776004       9.60691998       3.41681995      -0.66567910      -1.02574810      -1.59932743
Hf       9.73120000       3.84704000       2.69794998      -2.67833398      -4.78778204       1.56939638
Hf       5.68603997       4.60895004       6.93074995      -1.51823737      -1.97913134       5.68834508
Hf       5.08492996       7.74285003       1.29142002       2.40598992      -0.88792167      -2.60388867
Hf       1.61619002       8.83833001       1.39936000      -2.23991631      -0.35425721      -2.75525081
Hf       8.05487998       9.49741003       0.85593504      -2.44955300      -5.09023451      -2.73109391
Hf       7.18757999       8.80976004       4.09312998       3.05282722      -0.51806375       0.13505052
Hf       3.03849000       5.95237003       2.94664999      -1.40723424      -1.19815931       1.18348080
Hf       1.64420997       4.79592998       0.38826913       0.56273924      -2.73120326      -3.51657713
Hf       7.87294001       5.26380998       9.55955004       2.60690835       0.34379961       1.81838212
Hf       1.30849005       7.80138996       5.07063003       1.62544311       0.13882171      -2.77434370
Hf       7.75558999       2.27301997       5.00445001      -0.63672019       0.83962027      -2.73475340
Hf       3.89002997       2.04422998       8.55327996      -7.19247900       1.66202147       3.86011930
Hf       0.96546499       1.32307004       9.21915000      -1.14957949      -1.90565458       3.03556746
Hf       5.14712996       0.44136915       6.30499001       2.34155725      -4.16515483      -4.27587849
Hf       2.07800999       1.50368000       5.92348001      -1.13989569      -1.25685494       0.74407411
Hf       5.14679001       4.44939003       0.49748099      -3.39748593       2.31756553      -0.43283535
Hf       4.76704996       7.03464002       5.27309003      -1.07046381       2.85085752       1.72154270
Hf       6.38775003       5.44474999       3.35121005       2.04403346      -2.42999789      -4.38335752
Hf       2.92494003       2.40459003       1.96236003      -3.00966510      -1.58021999      -2.76696517
Hf       2.85263000       7.92672003       7.90340000      12.06761047       8.30255405      -3.22974343
Hf       7.08829995       2.17451003       8.41048002      -2.96907311       0.82031495      -1.19871217
Hf       2.33133003       4.70320000       6.08281996      -2.65590818       1.18438344       4.27358655
Hf       0.37236913       7.17027999       8.61547996      -7.76659154       2.95387877       0.10496787
O        4.27244004       1.70532002       3.07537996       0.09911067       1.96292408       0.33845458
O        8.93414004       2.19570996       8.82207996       0.64135333      -0.99414029       3.74946454
O        4.95318003       4.26969003       2.52681004      -2.56424376      -0.55760812       1.26332776
O        7.01275998       1.15696998       0.17886913      -1.41408409      -1.25481256       1.52524983
O        1.03090002       3.21976997       5.75913000       3.98259795       0.64550091       4.35988194
O        6.85615005       9.00780998       6.38120998       2.27931862       1.51996195       0.07881521
O        3.85317001       2.70598002       6.39092997      -3.80806515       0.28560387       0.25355191
O        3.05482004       0.32376916       7.36324997      -0.16476930       1.37428603       0.74781203
O        8.40001004       2.23003999       2.09378001       0.97904988      -0.74226601       2.28897247
O        0.94069203       8.46756996       6.84940002      -0.09085915      -1.83373354       4.22962992
O        8.59264996       0.52276917       4.69218999      -2.34429666      -2.34857230       1.79677106
O        5.42894998       8.87102998       4.49639003      -4.71180013      -1.63656387       3.76172813
O        3.20867997       4.45870998       4.47810997      -0.08455591      -0.58932950      -3.97620458
O        8.79867004       5.35579996       3.92481004      -0.81359999       0.13492916      -4.19417769
O        0.11999915       4.48862995       8.90158995       0.08830661       1.62451458      -1.98806476
O        1.91773998       0.57675004       2.63111995       3.30080083       2.73817519       0.39657767
O        8.38099999       9.27098000       2.69260995       4.27112607       7.00932106       0.61365711
O        6.18510995       5.82626998       8.93314999      -2.91348675       1.31342611      -0.02633194
O        9.19550002       7.68348002       0.55529602       1.88515318      -0.84478403      -0.84459087
O        0.66633997       1.18433002       7.25400997      -2.68790775      -2.56497281      -1.51085368
O        0.68215704       2.76787996       1.12140002       1.40201438      -1.36968941      -2.34324177
O        5.01962001       3.58093000       8.48102001       2.03344692      -1.40559811       1.14191938
O        3.19641005       3.34753998       0.38876916      -2.61153158       6.65994176      -2.75049775
O        1.79675999       4.10653004       2.25793995       4.19936144       3.03086432       3.72794528
O        0.32336912       5.35263002       6.34898004       1.56825337       2.93281688       0.39741307
O        8.36390996       6.73533003       7.75180004      -0.61544102      -0.59796432       1.60074180
O        7.22629998       4.13426003       8.20677000       3.61614246      -3.63616645      -4.03000969
O        8.11877003       1.49598002       6.76285005      -0.67608129       1.52979297       2.05028922
O        5.78680999       9.35070996       2.32543999      -0.39006060       3.47351920      -0.85996827
O        6.92967001       5.88784997       1.36711996      -1.40074425      -2.05899383       1.64206703
O        8.25438001       9.17154999       8.53278002       2.07408222       0.62948671      -1.90768258
O        6.77746003       3.40076998       3.63712997       0.32960278       1.42123650      -0.17130992
O        3.16844999       7.91267996       4.18183005      -3.62172461       1.38086646       1.49296976
O        1.05215004       0.06582909       4.86327004       1.44359495      -0.59393529       2.27787401
O        1.63710999       6.54189002       1.46690002       0.54047115       1.34693155      -2.26770077
O        0.22156915       2.36736002       4.28790000      -2.41751857      -0.04233819      -6.52709717
O        3.69570000       0.66726602       5.19431003      -2.89298502       0.39470001      -4.66004723
O        6.49904002       8.28212000       0.10638912       1.78489584       1.82653210       0.82538431
O        4.67924997       8.40530997       6.87100000      -0.52172739      -1.37990791      -0.60780857
O        5.28872997       4.86082999       5.05172997       1.12530491       1.52798591      -0.61442505
O        1.72632998       8.68348001       9.22563996      -3.55646161       0.52401750       0.49931088
O        4.71907000       6.96458996       3.29805004       4.79771740      -3.08382589      -1.23829159
O        6.77050004       3.58819995       0.77896909       4.90638083      -0.04923185      -1.36835383
O        6.00997000       2.56844002       6.28338003       3.28282793       1.98168717      -0.56587252
O        1.21364997       6.34680995       3.68618997      -0.51222144      -3.51988481       2.27412270
O        1.96095003       6.51143003       8.27695004      -1.41247612     -10.54478567       3.56470458
O        4.87127998       2.38685000       0.86822496      -0.55575022      -3.18526282      -1.25619673
O        6.04253999       6.43349001       6.66139003       1.96303658       1.01952892       0.16691923
O        1.92121998       2.60876999       8.30351000       0.87483833       4.43076955      -1.99701839
O        6.01978998       1.32547999       4.35505998       2.27501328      -2.17028506       0.54791632
O        4.44512005       7.50651003       9.07957000      -1.28051991       1.47251617       0.30908459
O        5.31821000       1.15964999       7.89964004       5.65836963      -1.81363230       6.60152501
O        6.93293004       6.86498997       4.52458005      -1.76582245       0.22989562       0.87351508
O        8.81601004       7.90308005       5.49350004       3.11795205       3.98947177      -2.75693531
O        3.33917999       8.59892995       1.73875998       5.76078526      -0.54604891       0.69569817
O        4.12442996       6.06278996       1.35195996      -2.04190990      -2.06715676      -3.77991246
O        3.40643996       4.80831999       7.64159999       1.33456794       0.77606820      -1.04539395
O        7.48254000       7.77347000       2.26515001      -2.11155925      -6.07030318       1.68614981
O        9.57999998       5.18231997       1.12100998      -2.12309787       0.06431616       3.28613858
O        0.08627913       0.32766910       0.90508101       0.18283361      -0.30912766       1.34106730
O        0.80823700       8.34728997       3.11974004      -2.77636576       1.09326522      -1.30546904
O        8.29190998       3.90601996       5.79666997      -0.71679754       1.38128863       2.44309983
O        2.80656996       6.73079999       6.14554998       0.30501315       0.49077582      -1.65572528
O        2.65960003       0.93150196       0.20886909       2.40383222       0.56350206       2.36755140
96
Lattice="9.81561124 0.0 0.0 0.0 9.81561124 0.0 0.0 0.0 9.81561124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2701.64263564 stress="-0.24809190940604695 -0.014418011959546378 -0.00817880416545896 -0.014418011959546378 -0.21575378475900925 0.025967548620966622 -0.00817880416545896 0.025967548620966622 -0.27259108220036765" free_energy=-2701.64263564 pbc="T T T" config_type=wetmd 
Hf       9.09025995       9.57560001       6.35445004      -4.76867839       3.26576844       0.57100078
Hf       9.45892999       3.64875000       7.26014002       1.52697785      -3.28450125       0.03512926
Hf       6.55646003       8.22701002       8.16759004      -1.67865535      -1.24724868       2.34212881
Hf       9.21889000       7.10347000       2.47084004       0.56749979      -3.00810607       0.06283650
Hf       0.36538878       0.86023104       3.33842003      -2.71378534      -1.79328311      -3.47551982
Hf       6.25435995       1.74369995       2.17690999      -0.22827645       2.13692835       0.63634409
Hf       4.47939002       3.25739000       4.48649004       2.69014700       0.85885225       5.08404750
Hf       7.93613999       6.07025001       6.16652996       0.46604450       1.71759247      -3.41535063
Hf       3.78575002       9.56541003       3.40841996       0.89801092      -0.11461554      -0.49027944
Hf       0.01059880       3.97431999       2.77915997      -0.87168433      -0.93601447      -0.37627174
Hf       5.71959004       4.54129001       7.28766996      -4.98365658      -3.39037562      -3.48792835
Hf       5.37752002       7.55531999       1.46088000       0.57029631       2.84021145      -5.13587202
Hf       1.87681996       8.77980002       0.81945297      -4.53531318       0.26272944      -0.68712685
Hf       8.36503999       9.32688999       0.67008204       0.43360103       0.80368010      -0.33579473
Hf       7.18477998       8.77982004       3.93844000      -1.69393058       2.26195642       3.31113629
Hf       2.92905996       5.99077997       2.90550995       4.99448583       0.34049125       2.54608461
Hf       1.91171004       5.13437996       0.43228875      -1.27810180       0.78623345      -6.58079741
Hf       7.96178003       4.63615995       9.69991002      -1.29973247       1.26459338       1.00732923
Hf       1.09730995       7.62779002       4.82732998       5.52289835       1.58514235       1.46546962
Hf       8.04816997       2.43443001       4.73774005      -5.87378964      -2.77463750      -0.62048968
Hf       3.49804003       1.93575004       8.69800996       4.59129897      -0.65176318      -5.19706040
Hf       0.73877600       1.40338005       9.26998997      -7.72502410      -3.78108089       2.62359198
Hf       5.52239000       0.44858875       6.26530004      -2.36197421       2.52726063      -8.58836444
Hf       2.06483995       1.14120998       6.22858995       1.53983503       4.91445457       1.06312120
Hf       4.94107995       4.20065002       0.28838874       6.99795424       2.90480961       1.28827073
Hf       4.87106000       6.98596997       5.50298002      -2.93989544       1.18567902      -6.63610012
Hf       6.43675001       5.21866004       3.04474999      -0.55776653      -0.28630509      -0.94955779
Hf       3.01773998       2.46541004       1.68755996      -0.79174246      -2.60033212       2.23296759
Hf       3.33539996       8.13152002       7.99883004       1.24158666      -3.27487927       3.31663064
Hf       7.09104001       1.72378997       8.65939996      -0.92118663      -2.04329453       0.94656356
Hf       1.94209004       5.03541004       6.14610004       6.21338880      -2.87948863       2.14411004
Hf       0.02185878       7.15717004       8.45083000       3.36969191       1.16553974       4.25942268
O        4.41295001       2.04410997       3.05294004      -1.70708514      -3.87810495       0.06885265
O        8.63045000       2.61014997       9.21691000       5.61478133       2.69176781      -2.34648456
O        4.92303003       4.04772005       2.28694996      -2.96641442       1.49119334       0.17030893
O        7.16437999       0.93388601       0.75709095       0.94042772      -0.50169751      -4.04477228
O        1.42816996       3.11457001       5.90947000      -0.32076059       1.82666252       2.54937463
O        7.12977997       8.37496004       6.08058997       3.58409497       4.08782094      -0.12137871
O        3.91934000       2.52847005       6.70662003      -0.49821635      -2.42065548      -1.21277460
O        3.04407998       0.04011876       7.65277998      -1.30425052       6.79454015      -0.70822304
O        8.44798004       2.30184996       2.70088999      -0.26691342      -1.44889592       0.32430970
O        0.20858881       8.15717999       6.92716003       3.75063992      -3.70850888      -3.33144443
O        8.45284996       0.40518873       4.64493001       3.04470747       1.30871665      -0.96935708
O        5.27391997       8.91839998       4.51752003      -0.00798995      -3.84923528       1.66736445
O        3.07851000       4.82247998       4.48318002       1.29335011      -2.17952186       1.31429193
O        8.30594000       5.46306002       3.16618000       2.40538539      -2.17172701       0.31866209
O        9.74429003       5.04839001       8.71287002       1.27422623      -1.95103970       3.93872663
O        2.17256001       1.46113000       3.11977002       0.65754532      -2.21849947       0.71529562
O        8.78267000       8.93683998       2.61225002      -0.32819859       4.65441765       0.42861519
O        5.86714999       5.56752002       8.73714000      -0.07232958       1.53498349       5.77347672
O        0.08378881       7.92826001       0.63638877      -3.23348278      -5.54161164       0.30747796
O        0.38018876       1.03447002       7.23480995       1.17347074       1.31145272       0.65930307
O        0.59448878       2.94186001       1.18462001       1.92644756      -0.67376533      -1.27686103
O        5.75411999       3.05580002       8.45250003      -2.57703383      -1.45400777       2.02456662
O        3.25940995       3.41778003       0.03307881      -6.17104637       6.42140387      -0.84330664
O        2.31418004       4.22600001       2.08058999      -0.44184339       2.27179876       2.65757810
O        0.27598878       5.71698999       6.78745002      -1.48704236       1.00606246      -3.44128794
O        8.06210000       6.73462005       8.03145998      -2.07242920       0.78778708       0.68242084
O        7.60608005       4.50309001       7.47656001       4.07162596      -1.11375016       0.31039976
O        8.11581004       1.50568002       6.93417996      -2.32052048       3.23924285      -2.79157332
O        5.72495997       9.62846002       2.21487000      -2.42839335      -3.79710770      -1.51230007
O        6.63851000       5.56852003       1.05905999       0.45004890       1.67098740       1.89491261
O        8.11422001       9.59833002       8.31835999       1.00588118      -2.10256144       2.13885093
O        6.52379995       3.23456998       3.57518003       0.30265207       2.35111517       2.48145439
O        3.17550002       7.82006999       4.36051001      -2.07327687      -1.33405661      -1.34092783
O        1.10235999       9.71564002       5.12325996      -1.79019480      -0.76656682      -0.19554297
O        2.26750003       6.87003003       1.44748002      -4.30707932      -0.43553854      -1.18724921
O        0.32238875       2.70646997       4.11194997       1.08242328      -3.67018580       1.72235125
O        3.57491000       0.41388879       5.29584000       1.63707819       1.10369799      -1.06648028
O        7.11494004       8.02369004       0.33868875      -1.90405951      -2.80935576      -2.30371589
O        4.90344003       8.46502004       6.82250000      -1.93932862       1.54324393       0.19662800
O        5.21346002       4.86874999       5.55544996      -2.16725465       2.29354299      -4.77808103
O        0.99121399       9.22162002       8.81734002       1.28131193       0.15542519       0.73398728
O        4.87691000       6.75045999       3.15926000      -1.45877141      -2.37046209       0.42536078
O        7.03069000       3.26625997       0.86128877      -1.78782860       1.00279799      -0.51136378
O        6.23390000       2.87785997       5.96222999      -0.06670642      -3.05040055      -1.59584115
O        1.04467001       5.76596998       3.68711000      -1.16645091       2.90891234       1.80663135
O        1.94566999       6.98992998       8.82213995       0.87558691      -2.24379275       2.28441378
O        4.62758003       2.05875997       0.57200897       4.11490012      -2.88550836       1.42267013
O        6.02366001       6.77040001       6.88700996       3.08649649      -6.55621471       2.61543106
O        1.63151998       2.60124996       8.35735996       3.46363494       4.22403606      -3.30229599
O        6.33981997       0.80712299       3.93880004       2.32739077       4.25428248       4.16261005
O        4.81910999       8.41543000       9.37984001      -0.16244433      -2.08447138      -1.62841196
O        5.73349003       0.34378874       8.03842003       0.41524630       1.92252884       3.84875930
O        6.72639996       6.36646003       4.58330995       0.66447611       1.74858302       3.10604835
O        9.09266998       7.62461997       4.65862003      -3.27808751      -0.83476603      -1.04302096
O        3.57088001       8.76542996       1.46045999       4.03138698       0.71312065       4.00258661
O        4.12908999       5.91675004       0.68404504      -1.84025694      -0.26302435       0.66006098
O        2.96246003       4.55334996       7.81064004      -0.44127227       2.14294873      -1.35433597
O        7.08777003       7.59778998       2.55712996       0.47423648      -5.23316670      -2.30509383
O        9.77090996       5.36772001       1.47741999       0.66530429       2.56779071      -6.01178855
O        0.25088879       0.30488879       1.07870996       2.65887914       3.61932283       3.67369153
O        1.36926000       8.71162000       3.03771004      -0.79213253      -0.78185541      -0.88173430
O        8.74098997       4.04221997       5.35248000       0.36644026       4.58047391       2.76417532
O        3.03282000       6.91559999       6.54032002      -1.70547178      -2.13432333      -2.33824572
O        2.50505000       0.97669003       0.25988872       0.04396604      -0.52227822       1.63257283
96
Lattice="9.84500724 0.0 0.0 0.0 9.84500724 0.0 0.0 0.0 9.84500724" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.936284 stress="-0.22124835371958015 0.0019037000480490347 -0.009903539861964263 0.0019037000480490347 -0.16508244883634243 0.02072515839946527 -0.009903539861964263 0.02072515839946527 -0.24145083179209004" free_energy=-2711.936284 pbc="T T T" config_type=wetmd 
Hf       8.66345003       0.04935273       6.82252996       6.82640496       2.07979696      -4.33695002
Hf       9.44478997       3.61815003       7.32260996       2.48562626      -3.32328276      -2.13932245
Hf       6.43981003       8.19116003       7.70579005      -3.29010106      -0.81573056       3.57597547
Hf       9.50853000       6.58546002       2.53952995       1.16684608      -0.54623425       0.48881142
Hf       0.05883278       0.72639279       3.02318001      -0.03472304       0.23246367       3.45078311
Hf       6.32312996       1.69229000       2.16597996       2.15162900      -4.52014643       1.47976233
Hf       4.19928004       3.51929001       4.65778004       0.57250169      -5.22758513      -5.27872137
Hf       8.21677999       6.19140002       6.02306005       7.39800130      -3.08838885       1.77684474
Hf       3.93570999       9.47840004       3.23974005       2.56524739      -0.15992098      -2.92463807
Hf       0.27739273       3.74130005       2.88169003       3.82080497       1.20547508       6.70909855
Hf       5.82541001       4.35602003       7.06846002      -1.89336124      -3.88873908       1.21517288
Hf       5.29872998       7.47688999       1.18073003       1.67232305       0.17791508      -1.63009236
Hf       1.62652997       8.59447000       1.10469005      -2.40851771       2.46879127       1.13204622
Hf       8.30655001       9.00698998       0.40069278       2.28405648      -0.68452970       4.64109120
Hf       7.53652996       8.52790003       4.00845003       1.45016399       8.43850256      -0.57568934
Hf       2.91362999       5.95284004       2.60944998      -1.29246112      -0.37555603      11.62862936
Hf       2.35093004       5.15243002       9.79317997      -4.02943476       1.91418369      -2.07209159
Hf       7.97179998       4.74493001       9.78981997      -1.31201751      -0.87645376       7.04929174
Hf       1.27653997       8.05286997       5.10230998      -0.83341962      -2.24406650      -2.15700840
Hf       7.78397004       2.54068005       4.60703001       1.61493317      -4.93953670       1.39981182
Hf       3.77985999       1.59917995       8.99516997      -0.30503782       1.55885575      -5.79220614
Hf       0.65369273       1.60625005       9.50860000      -4.82286157      -0.70089299      -2.67829062
Hf       5.28410000       0.51727903       5.71770002      -2.26753761       5.05720942       1.39624762
Hf       1.74466996       1.67872003       6.13302996       1.29897556      -3.37112109      -0.65161547
Hf       4.99571001       4.08494002       0.65164900       8.01927901       2.79674276      -0.42030733
Hf       4.74801997       7.04453005       5.09387005      -2.96914088      -1.66830545       2.23362648
Hf       6.61922003       5.28483001       3.69159999       1.54084789      -0.77129243      -7.42348308
Hf       2.88848003       2.17201997       1.86358003      -1.15911362       3.77852166       1.76946394
Hf       3.06387002       8.14037997       7.82132003       1.76135733       1.97828981       1.28990371
Hf       6.87834997       1.72232997       8.85912999       1.15097281       1.37435989      -3.41869188
Hf       2.43869001       5.11064998       6.70623001      -0.42393490      -0.90495500      -0.89934612
Hf       0.23629278       7.21764003       8.17796004      -0.48398839      -2.07391528       3.46289141
O        4.33377002       1.62717000       3.09087005       0.35775587      -0.23647592      -0.31689922
O        8.91683000       2.83844003       9.12634997       0.04590821       1.44448299      -0.53247517
O        4.13947004       4.18648005       2.85766004       0.38839104      -0.11153918      -3.37117240
O        7.15593999       0.74903404       0.59254598      -2.00409749       0.71815830       0.31845690
O        1.41039003       3.50886996       6.08057999      -0.92614185       3.27620104       2.80175318
O        6.88715003       9.61132004       6.14979000       2.45687090      -3.55565130       3.10175566
O        3.90558998       3.75199999       6.46892004      -0.12989317       0.84275150       7.02020491
O        2.88974000       0.34969279       7.34776002      -0.65777594      -0.14479177       2.13841820
O        8.40588003       1.99429002       2.79287999      -1.59002597       4.82034256      -0.88730037
O        0.51222500       8.46285998       6.88609002       4.23519507       3.09840750      -2.00107581
O        8.87387997       0.55459279       4.82915001      -1.76903649      -0.91169919       0.65357120
O        5.57992003       8.68671999       4.45816996      -3.39886367       1.17459662       0.29581056
O        3.10952004       5.13060000       4.78195000      -1.45304530       2.28177614      -1.48058574
O        8.66108004       5.07742003       3.51925004      -3.34636092       0.14570362       1.31109372
O        0.93499274       5.13728003       8.18912004       0.13860409       1.08124517       3.96289491
O        2.24303004       0.35559280       2.71243998      -0.87448423       1.74891543      -1.79684493
O        8.09531997       9.76449999       2.44556999      -0.05045775      -4.48324194       0.31624800
O        5.83303004       5.19486004       9.00766998       2.32773996      -0.27518709       1.50876708
O        9.35906005       7.19929002       0.29509277      -1.50395607      -1.50971769       0.64949081
O        0.27399275       1.29023004       7.36712003       1.94925903       1.73615557       1.11942242
O        0.62203699       2.38370997       1.57312002       3.72225594      -1.95726323       0.60972473
O        5.26804004       3.02983002       8.43940996      -0.82505937      -0.73778303       1.54219376
O        3.27109000       3.56069004       0.19809277       0.16087770      -2.64656459       0.10704614
O        2.08737004       4.24130000       1.99784003      -1.02630558      -1.64353281      -0.26596919
O        0.58349281       6.06668002       6.22706002      -3.23457755       0.89502836       0.37696255
O        8.35429997       7.84688003       7.12682998      -2.79836533      -2.34552620       1.97105399
O        8.20779996       4.99875005       7.95570999      -0.14710276       2.61733183      -3.31958744
O        8.05079001       2.07303000       6.93801003       0.17661536       0.34012353       1.19890449
O        5.55251999       9.31954002       2.01504999      -1.10014218      -0.44288118      -0.35076206
O        6.69677998       5.19514003       1.55226997      -0.95198104       1.41592802       0.32800017
O        8.05039995       9.82540002       8.58280997      -5.10228319       1.29650750      -1.81991217
O        6.21703002       3.27561998       3.30864004       2.03184423       1.76436983       1.89624261
O        3.06272002       8.06374004       4.12509997       0.59057846      -2.15280923       0.87612713
O        1.29453999       0.11299272       5.04566003       1.11243789       0.82161944      -0.91099941
O        1.43762998       6.49758004       1.48799999      -0.46766524       0.41587436      -1.93949359
O        0.26919272       2.68558999       4.50834002      -0.88199438      -3.45357332      -0.11990780
O        3.63770005       1.73579272       5.26409003      -1.30744617      -3.37452343       0.96157009
O        6.78447005       7.75855003       9.62024001       1.15904373       0.03408851       0.15612570
O        4.69034998       8.55000001       6.85487002       1.78770568      -1.19962141      -4.11343982
O        5.27511004       4.95604005       5.09683999       5.72497227       3.91194782       1.27649821
O        0.21759277       9.24918996       9.05292000       1.72513005      -1.10934779       0.71630884
O        5.13322005       6.67332002       3.20424998      -1.00512656      -0.62868374      -0.60619390
O        6.96919005       3.10294997       0.42273998      -1.77195908       0.58073423       1.95518488
O        6.22056999       2.53976003       5.91527996      -4.54754130       0.53628474      -0.80819653
O        1.03949996       5.68268999       3.76927001      -0.26171646       1.53063883      -1.93470123
O        2.00094003       7.60307000       9.37851004      -0.25134601      -2.52653628      -3.57837529
O        4.71526002       2.07816003       0.81649696       1.39874201      -3.32245408       1.27933624
O        6.09137997       6.19904999       6.88769997       1.05764145       6.09596103       0.70278676
O        1.81606005       2.97984003       8.69923998      -0.70830382      -1.00597547      -2.49679115
O        6.57924999       0.87755096       4.13740997      -1.67230752       0.53354151      -0.90299676
O        4.47308002       8.28447002       9.26600996       0.01452027       0.12896064      -0.57244039
O        5.26080997       0.79569278       7.97047001       2.14722929      -1.72616142       0.21757245
O        6.97148000       6.87599003       4.97370996      -4.55755073       0.73221733      -3.13252128
O        9.24787004       7.65990001       4.73802000      -3.47957452      -1.12773708      -0.46824563
O        3.42058998       7.96061999       1.68664004      -0.54291331       2.14126212       1.56473786
O        4.01080003       5.75102999       1.19055003       2.41245568       0.67406053      -7.06966700
O        3.64154000       5.79476998       8.35546001      -3.02721609      -0.33514577      -1.15322038
O        7.54118999       7.26176998       2.65494996       0.25723660      -1.58435155      -2.90478949
O        9.49642005       4.36438002       1.41070999      -6.02072405       7.39171498     -10.02965150
O        0.11152277       0.34719275       1.14542003      -0.45635800      -3.46669731      -0.81649596
O        0.61490104       8.48829003       2.93776001      -0.12788598      -1.99807799      -1.23638502
O        8.04464998       4.21114002       5.60148000      -0.61451563       2.60774312       2.30093116
O        2.74202000       7.00827000       6.10829005       1.86820308       1.91723516       2.82685235
O        2.29445002       1.03129276       0.34729277       5.09056674      -3.61881348       0.57405124
96
Lattice="10.18749461 0.0 0.0 0.0 10.18749461 0.0 0.0 0.0 10.18749461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2704.67032287 stress="-0.1202052497082599 -0.023085629243255027 -0.018385140943631976 -0.023085629243255027 -0.08548099801981582 0.014451803078014308 -0.018385140943631976 0.014451803078014308 -0.13428487187796567" free_energy=-2704.67032287 pbc="T T T" config_type=wetmd 
Hf       8.61154003       9.95400997       6.94893999       3.76651926      -0.10867819       3.79962097
Hf      10.02789997       3.27673001       7.57506005       2.34850315       1.32274532       0.61589161
Hf       6.44386999       8.07765001       8.31517002      -1.82895331      -0.55405623      -6.38547547
Hf       9.67666001       6.72814999       2.68462997       1.12393005       2.73203506      -8.03087124
Hf      10.08679999       0.39149696       2.86623001       1.85302122       1.58406721      -0.85718050
Hf       6.10669000       1.46309996       2.23168001      -0.70975310       4.47559028     -12.15859880
Hf       4.47334997       3.35960997       4.64756000      -2.86454991      -4.08535975      -6.02553218
Hf       7.98444004       6.66645004       5.71124996      -0.23511041      -1.31412024       2.21151744
Hf       3.84395005       9.60684002       3.29037005      -2.18656957      -0.16242880      -1.44696963
Hf       0.17090541       3.92075999       3.20719995       3.06164975       1.52871080      -3.82139421
Hf       5.62830002       4.46079001       6.91222997       1.12782235      -0.27600566       1.82369243
Hf       5.53291003       7.42929004       0.97203501      -3.40089208       1.71898657       2.72022135
Hf       1.42463005       8.62215000       0.85872399       2.43728790       0.48013652      -1.42397336
Hf       8.20141004       9.26778003       0.16770542       3.53439770       0.46993054       3.08952846
Hf       7.18964003       9.25688002       3.65794005       0.97936328      -4.48158467      -0.03246401
Hf       3.07155000       5.96715005       2.71339997      -0.81733338       1.79474387       0.53471375
Hf       1.56930001       4.85562002       0.20880544      -1.58172499      -0.42549234      -3.23941964
Hf       8.41296997       4.48087996       9.77381000      -5.15726494      -3.18343109       6.68587027
Hf       1.18663000       8.42836001       5.21635003       0.52189485       2.13706272      -6.40960037
Hf       7.90453004       1.92958004       4.97829997      -0.70498428       5.58805704      -0.31803951
Hf       3.28768004       2.32719001       8.43546997       2.44610185       7.84280108       5.68288715
Hf       0.44840604       1.20501996       9.53491997       2.87276986      -0.56231247       2.08634325
Hf       4.74357001       0.05600534       6.33959996      -0.78404317       4.06666771      -0.16378104
Hf       1.95649999       1.62579995       6.00954001       0.48007490      -0.58528451      -0.30364506
Hf       5.05236998       4.33777999       0.90995802       0.49592130      -6.83423401      -8.75281670
Hf       4.79484000       7.23322998       5.48235998       0.45145533      -1.56435819      -4.75640097
Hf       6.61828998       5.36086005       3.16907998      -0.78359451      -0.30712520       5.10086726
Hf       2.89546995       2.16899004       1.47887000      -2.35627725      -1.33150300      -0.83355074
Hf       3.27446004       7.42637998       8.03304997      -3.35800803      -2.38536666       4.32123471
Hf       6.71460999       1.83259000       8.93682999       1.45133448       1.88861448      -1.05960336
Hf       1.54887001       5.20683002       5.48192997       5.47022769      -3.17635871       3.36450556
Hf       0.19920535       6.87511998       8.09161004       1.78585029       2.62494026       3.27119057
O        4.19747995       1.85578000       2.97533003      -0.30386724      -0.29607811       2.67315975
O        9.27550001       2.54226004       9.67507005      -2.05101516       2.85996949      -1.97719167
O        4.60173003       4.62726997       2.57955004      -2.56423980      -1.35490583       5.86722433
O        6.84434998       0.82245305       0.28700536      -0.07687760      -2.64064559       1.60068454
O        2.63912997       4.41379001       4.13059997       1.88320636      -2.21611435      -0.36675401
O        7.12605998       9.06622004       6.36657003      -3.98618799       0.25973281      -2.20614527
O        3.69023003       3.14788001       6.30298998       1.84158152       4.04226592       4.33890781
O        3.16871995       0.85280536       7.55444005      -3.15806782      -6.47808429      -4.62819080
O        9.28578000       2.51222996       3.58915001      -3.49655033      -4.74957571       0.15958491
O        1.70193996       8.06072002       6.88169998      -1.21810114      -1.77828877       1.96673294
O        8.67787998       0.22930543       4.68553002       0.20209306      -1.19903266       0.51778977
O        5.23078001       9.14922000       4.70985001       0.17792777      -0.19345692       0.74610575
O        2.75777995       7.17227005       4.47874995       0.68404846       0.82404843       1.54472018
O        8.87328998       5.39572003       3.52412996      -6.77947503      -5.88771686       5.96717595
O        1.55340996       2.98656999       9.27224001      -4.64214749       0.28523501      -2.16570036
O        2.16774003       0.07320540       2.63673999      -3.28251186       2.42358688      -1.16793790
O        8.02576001       0.34660536       2.04241999       3.43039394      -2.54342159       2.48531172
O        7.44957996       4.22195999       8.20803996      -0.89396190       0.36315892       0.16820219
O        9.79403004       7.97683996      10.17860001      -0.75125481      -3.09467379      -1.54857664
O        0.29810535       1.21008997       7.51541003       4.04470157       0.59556624      -1.71904013
O        0.81468202       2.36089004       1.40696004      -2.16930098      -2.05852658       3.13008389
O        5.43737995       0.73266597       8.03610999      -0.36639663       0.47900302      -1.46685838
O        3.28713002       3.81231004      10.08710001       2.88249756       1.11740977       2.26554874
O        2.05150999       4.16018995       1.90468995       1.12978207       1.19499367       2.51426482
O        0.13060541       6.13219999       6.21926996      -4.35751368       2.29686310       1.64163892
O        8.56173001       7.74419997       7.52105003       1.19069370      -1.71170183      -0.03420404
O        9.78213002       5.02693996       8.71146998       4.15349969       2.18806391      -2.43542526
O        8.60677004       2.16115005       7.13289996      -7.14388766      -3.91065744      -4.38022479
O        5.56570001       9.64671000       2.25513997       0.97327293      -2.84987351      -1.28486489
O        6.38582001       5.60675999       1.38195005       4.12278275       2.54723359      -3.23373417
O        9.37535997       9.89160005       8.84394999       1.80960564       0.88737614      -1.54039186
O        6.54185005       3.38314002       2.81202001       1.11558133       0.52213987       1.23026721
O        2.75820997       9.70831001       5.21962002       2.73474078      -4.56269937       0.81999558
O        0.96443402       0.40070605       4.90283997      -5.73647631       0.43447283      -2.23017456
O        1.31454001       6.69304001       1.12360995       2.27202618      -2.36696381       1.24456598
O        0.33800538       3.55758997       5.32803004      -1.29066073       0.68028433      -1.70757153
O        3.77723001       1.40837997       5.30375996       1.32361524      -1.31380901      -3.67455313
O        7.02662005       7.24501996       9.83700995       3.24538433       0.55243654       2.54133485
O        4.56739002       8.65668000       7.39570004       0.96285986      -1.06519763      -2.91202574
O        5.01068000       5.19232996       4.85471995       2.99310336       1.19702665       0.45230177
O        1.98761005       8.48751003       9.05365998      -0.67845037      -0.50545178       2.44326561
O        4.86654998       6.98892000       3.16077004      -1.17467903      -0.32858497      -2.14302478
O        6.91887996       3.14165005       0.17284603      -0.81687273       3.66440627       2.98658762
O        6.08284005       2.63821004       5.40543004       1.88717797      -0.43206732       2.25373406
O        1.01501004       5.90655004       3.74971002      -1.62460999      -0.26397153      -1.21606817
O        1.95542001       5.77835998       8.54724003      -0.45254033       1.81901643      -0.02706834
O        4.64403003       1.81170003       0.78611099       1.68313289       1.70997229      -2.28628879
O        6.16520004       6.49902997       6.83602995       1.77022524       2.84211277       1.38163394
O        1.72223997       3.51229005       6.97406001      -0.33167802      -0.67659587       1.25442903
O        6.50329996       0.82119703       3.80148002       1.94531384       0.89573914      10.36820294
O        4.78287000       7.33446005       9.27468002       1.02747241       1.24630753       0.60181273
O        7.33874002       9.75208995       8.65599000      -2.03775295      -0.32305868      -1.35186735
O        6.58262000       7.31282996       4.35051996       3.83334975      -2.08649196       1.97848322
O        9.03063002       8.02511004       4.80568000       1.97663950       0.55214982      -0.68009449
O        3.33845003       8.47754004       1.55284995       1.53592516      -1.13682842       1.05282602
O        4.15494003       6.10886003       0.83315195      -2.93439415      -1.15672729       0.28510449
O        5.20895004       3.20280996       8.50207998      -0.94549849       1.07000904      -1.05602333
O        8.06787002       7.65319997       2.05576001      -3.39027551       2.25020237       0.49540942
O        9.76867000       5.03895998       1.37852002      -0.41817198      -1.72270243      -0.99154575
O        0.03420543      10.07200000       0.77435004      -1.12822163       1.00498580       3.90471076
O        0.42094504       8.28104996       2.85527000       3.05469092       7.89290338       1.44847568
O        7.37402003       4.69865996       6.06902000       2.81864828       0.98620225      -4.36734802
O        3.99064997       5.93013002       6.75302999      -3.12345377       0.33131743       1.49414073
O        2.49009997       0.92684298      10.09249999      -0.81994720      -0.02967746      -0.31429166
96
Lattice="9.91400124 0.0 0.0 0.0 9.91400124 0.0 0.0 0.0 9.91400124" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.26774145 stress="-0.1672310610213593 0.0024766709166051015 0.01720260060107351 0.0024766709166051015 -0.17518021130520295 0.01015828490361654 0.01720260060107351 0.01015828490361654 -0.26005285237651127" free_energy=-2708.26774145 pbc="T T T" config_type=wetmd 
Hf       8.86549002       9.53013002       6.43611002       2.13846878      -2.54535368       3.90927667
Hf       9.76878997       3.92109000       7.38045998      -4.73867337      -0.95578994       1.95904312
Hf       6.41429000       8.24338000       7.81045004      -4.06588882       0.62266315       1.17905154
Hf       9.43298005       6.59907003       3.12212005       0.76667489       3.27580842       0.14673743
Hf       0.14029878       0.39179875       3.30907997       5.08151743       7.20044588      -6.95177277
Hf       6.76952998       1.87521995       2.25137996      -2.64335465       1.42768620      -2.11648430
Hf       4.63662997       3.29188998       4.47743996       4.37827778      -1.79825016      -2.40591579
Hf       7.73244995       6.00897004       6.11844996      -0.64006782       1.45876034      -3.91935937
Hf       4.01981997       9.48636000       3.02698004      -1.06450997      -5.54550481       0.33490294
Hf       0.36089879       3.98796995       3.54814005       0.69858323      -4.21660798      -0.77316249
Hf       5.50451998       4.35280004       7.29745996      -0.27697925      -3.52513925      -0.51538778
Hf       5.31431996       7.21036001       0.67437099      -7.70805675       0.97275633       3.50149059
Hf       1.69515998       8.67315999       0.72700700       2.10411220       0.29295638       8.37782085
Hf       8.40013999       8.80827999       1.02280005      -4.43074750       3.81459572      -4.15270551
Hf       7.22217998       8.83961002       3.81951997      -2.19982464       1.21298615       3.45577556
Hf       3.10341996       5.91807005       2.92681997       0.58760087       0.99469367      -3.81347448
Hf       1.91882996       5.42149002       0.18729878       2.10620972      -2.23552478       2.57591707
Hf       7.76878001       5.79331999       9.88235000       2.60115631      -4.66586504       1.91506136
Hf       1.48158998       7.90952998       5.00378003      -4.20184235      -1.37490428      -7.94440142
Hf       7.68982005       2.35945001       5.27984997       2.13202360       1.66920685      -0.41877480
Hf       3.25237000       2.49882996       8.55347003       2.04724927      -0.93558735       3.03423042
Hf       0.35059874       0.80909096       8.71258995      -0.35814692       0.74806759       8.11162451
Hf       5.18783000       0.49219873       6.09475995       0.87613108      -1.13140336       1.09119237
Hf       1.85255000       1.70078003       5.78096000      -0.14927296      -2.24879496      -1.19106308
Hf       5.11402997       4.09909004       0.50669875      -2.06512557      -4.91271110       2.53491069
Hf       4.59850002       6.83466001       5.14229003       2.67119547       3.31094048      -1.90011243
Hf       6.76542003       5.37954001       3.27030998      -1.31229751       0.24833428       2.11998887
Hf       2.90354001       2.23742997       2.02019001       0.71946048       0.58101560      -2.28671032
Hf       2.98285004       8.38069001       7.69409001       0.85975517      -0.50624743      -1.30809885
Hf       7.20279999       1.65068002       8.85287000      -1.66537328       5.06724241      -3.18880464
Hf       2.42375004       4.79656997       6.20343000       0.88766047       1.97498994       3.85223769
Hf       0.24209872       7.04932996       8.24137995       0.55917583      -0.88639618      -2.62359698
O        4.40176004       1.30256999       2.87032999       5.35769259       2.11234758      -3.50712597
O        9.17526003       2.38577000       8.61760004      -0.40348786       2.02623551       1.25648450
O        4.46446997       4.01376995       2.69902002      -0.39099718      -0.06941358      -2.43821068
O        6.97351997       0.68609875       0.33599879      -0.12520889      -3.71494148       6.72651158
O        1.54267005       3.46103999       5.10705002      -2.17756982       3.76790273      -3.96922261
O        7.12477997       8.89235003       6.16692000      -4.80283147       0.86403140      -2.38382451
O        3.91409002       3.32872000       6.19287000      -2.65458105       0.21831851       4.02207725
O        3.07367002       0.68730102       6.99491002       2.85592389       0.86705482       0.34421527
O        8.95771998       2.59740002       3.21881001      -2.28499644      -1.22618631       1.90676321
O        1.13606999       8.30263995       6.62426002      -4.62906328       2.20209571       9.00592431
O        8.87683997       0.24959876       4.67970997      -3.43694540       1.50109734       1.47590796
O        5.28519996       8.97927004       4.61471001      -1.06732835       1.20847451      -0.90627825
O        3.49958999       5.20032997       4.71168005       1.82614135      -1.55225573      -1.45621849
O        8.46808005       5.06385997       4.56239997       3.96675669      -0.41415575      -1.94121738
O        0.30489876       4.98689004       9.21124002      -1.60188295      -0.42274437      -0.10937980
O        2.11336001       0.14809872       2.13482997       2.85184294      -0.34003153      -1.02475215
O        7.80175001       0.39999872       2.44954003       6.21972882      -3.02342104       1.16785825
O        5.99464004       5.19503995       9.21450005      -0.53665816       3.86472343      -4.82948061
O        9.17788001       7.20403002       9.84874996       0.02506631       1.70411963       3.05891730
O        0.67849878       0.56049877       7.00383005       0.49636957      -0.30687934      -3.80668176
O        1.09424996       2.19853001       2.51830998      -2.29439372       0.22401534       1.72543150
O        5.34893995       2.81010997       8.62834999       0.34432205       1.00169758      -2.04088336
O        2.72061004       3.56949996       0.40599877       0.46756968      -0.75120264      -2.78470630
O        1.93094001       4.46885998       2.38459003      -1.83470547      -1.01853169      -0.50937356
O        0.80809877       5.66412003       6.88757004      -3.35502010      -1.15815290      -0.80221967
O        8.47621002       7.57168996       7.38336002      -0.32300114       2.94722326      -1.46670838
O        8.09989000       5.59916002       7.95838003       1.53271596      -2.40804872       3.69696890
O        7.60854001       1.16750996       6.99806000       0.63528611      -0.29191724      -4.39911858
O        5.92232999       9.09415002       2.45838004      -2.92775423      -1.05205087      -4.41276257
O        6.35614002       5.75169001       1.43328996      -1.56426973      -0.09122559      -3.06584829
O        8.41913998       9.75059996       8.63097998       1.90996808      -1.62589853       0.03406713
O        6.78263996       3.46025005       3.51133997      -1.36445278      -0.66720027       0.20555414
O        2.92162999       7.59081001       3.90278003       5.01761937       1.78927619      -0.68759746
O        1.89148000       9.82844004       4.43133004      -1.93948753       1.23416684       2.64182395
O        1.16140998       6.82263998       1.61782997       1.17060092      -1.34806870      -1.49076897
O        9.62008997       2.40202004       6.14213004      -0.95860652       0.80756233      -3.26929054
O        3.14409998       2.00580004       4.20084002      -2.18139340       1.25065977       3.40489758
O        6.86732000       7.88128003       9.74155998       1.60611210      -0.66695387      -0.89675993
O        4.44584998       8.36776999       6.43324002       1.31790463       2.77640688       1.31471793
O        5.96828000       5.13784003       5.17574998      -1.82182900      -5.78947843      -5.15678784
O        1.34986999       8.76685999       8.84294003      -2.93895670       2.60331645      -1.26897163
O        5.11107005       6.57619000       3.14475996      -2.14192285      -0.10504806       0.35492681
O        7.14002999       3.46772996       0.43526302       0.06313675      -1.52495393       1.48913777
O        5.90702000       2.39750004       6.09505004      -3.01859770       1.70712454       1.08070585
O        1.19639996       6.03931997       4.10726999      -1.79174259      -1.61105198       0.34998288
O        2.21095998       6.77861001       8.78366997      -0.15658970      -0.59628609       1.20562337
O        4.56514001       1.93285004       0.53909880      -1.45807728       1.43075404       1.70900160
O        5.55841001       6.16032997       6.65885998       2.31621878       6.62072571       8.76301917
O        1.62955001       3.18516001       7.30482002       2.15272258      -2.00576140       3.49259844
O        6.23783000       1.38032996       4.23915000       1.41538510      -3.09914973      -0.13832365
O        4.41010000       7.45979003       8.54550998       4.01811185       0.38904893       4.78877929
O        5.50017001       0.17401799       8.18258001       1.18119793      -1.46153571      -2.17414154
O        6.94243998       7.02067998       4.52202005      -1.66141855       0.11362771       0.47586691
O        9.01810001       7.67223003       4.88576000       2.77964802       0.02901997       0.36618598
O        3.56924002       7.98620000       1.68184002       0.27012756       0.97741666      -3.73345355
O        3.89388003       5.64223001       1.04830005      -0.35723081       1.61083835      -2.47609973
O        3.58569002       4.56389996       8.13839004      -0.77269653       0.69273970       0.25640642
O        7.77273004       7.61807004       2.33036005       0.86041636      -1.85090073       0.90799461
O        8.39167998       5.31740996       2.04256998       4.47426033      -1.15992606      -0.41803585
O        0.00344878       9.85008002       0.95936501       2.22603158       2.04157580      -2.07547571
O        0.18983498       8.55815004       2.81828000      -0.88329437      -4.18516813       0.05716818
O        7.47549005       4.00554004       6.52455997       2.47727811      -1.13823866       1.10087895
O        2.67113005       6.89890998       6.24840001       3.85498488      -2.12148579       0.18215847
O        2.09054998       1.11498003       9.67583996       0.47075946       0.82559856      -1.51827285
96
Lattice="9.97687433 0.0 0.0 0.0 9.97687433 0.0 0.0 0.0 9.97687433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.49106483 stress="-0.19352303215807856 -0.011815110896168183 0.008649957214504874 -0.011815110896168183 -0.12681722579283813 0.019020669702934166 0.008649957214504874 0.019020669702934166 -0.21028548502459837" free_energy=-2711.49106483 pbc="T T T" config_type=wetmd 
Hf       9.24464997       9.85630001       6.45365998      -3.39336788      -2.60465784       0.13530604
Hf       9.50206999       2.76918004       7.63638003      -2.32365595       7.08751725      -2.32514576
Hf       6.31296999       7.87898000       7.84438997       1.10434415       1.50389069       0.37570720
Hf       9.66884003       6.71371998       2.74190995       0.26220320       2.82471762       1.76173146
Hf       0.15452572       0.36982597       3.20653997      -1.03562829       0.00185265      -5.33907165
Hf       7.03040004       1.46868998       2.04484999      -1.29566105      -2.23191868      -0.82986941
Hf       4.31358003       3.28552000       4.57981003       2.32057627      -0.26415589      -9.03259842
Hf       8.25207998       5.91824005       6.22983998      -1.37754443      -2.77401215      -4.65483648
Hf       3.83139999       9.69328996       3.25673004       1.70717491       1.61672729      -4.19205294
Hf       0.36842572       3.68765997       3.32327000      -4.13525474       0.56036647       2.66593199
Hf       5.61066000       4.19680002       6.84896001       4.03320886       2.35661508       8.13337167
Hf       5.37187997       7.40032997       1.20262001       0.56656483       2.55658654       0.07336871
Hf       1.81450002       8.44188004       0.81084702      -1.37074527       1.99871210       5.12109991
Hf       8.10569998       8.79221997       0.63163701       0.90272839       0.59650166       1.40626237
Hf       7.20385998       9.00540004       3.95515005       4.34253360      -2.06388973      -2.87454955
Hf       3.03732999       6.03779004       2.69192002      -0.20805590      -2.50950971       0.80826469
Hf       1.51635001       4.89597997       0.11422563       0.19946945       2.43236989       2.60327921
Hf       7.99372004       5.17491003       0.09202569       3.44392032       0.35791512      -0.49513395
Hf       1.43745000       8.27402002       5.08903000      -5.74983999      -4.39203099       3.78509331
Hf       7.68966003       2.37137004       4.74056003       3.67937294       3.77348935       0.69634244
Hf       3.21235998       2.41340001       8.22977997       4.11656660       1.41752770       3.77390474
Hf       0.36702566       0.84349404       9.36530001       4.66038526      -3.14083823       4.72032474
Hf       5.40175004       0.65272563       6.17931001       3.80803990      -2.13891437       1.80397181
Hf       1.96076000       1.85268002       5.89696995      -1.46816044      -1.55853859      -3.67648528
Hf       5.09745996       4.36608004       0.25562568       0.60203768      -2.93205248       0.60737542
Hf       4.61735999       7.06411001       5.35257003       0.88407356      -2.22904230      -5.07295995
Hf       6.68039004       5.56133004       3.19319002       1.29456314      -1.68235366       6.14132554
Hf       2.87351999       2.42501998       1.60558996       2.78030773      -1.82776279      -1.88146287
Hf       3.06377000       8.38808004       8.23672996       3.60609270      -2.73085267      -5.86762336
Hf       6.53945003       1.83974002       9.08756000       1.86340115      -1.37744236       0.46704245
Hf       2.01736998       5.11995003       6.05882000      -2.34428603       0.95751704       1.16584484
Hf       9.74224000       7.23805003       8.32105001       2.14257650       1.77929300      -0.26249927
O        4.26258005       1.57892996       2.84491001       0.71846665       0.88994432       1.02238076
O        8.75524997       1.63728998       9.11379997      -3.62662458       4.72447868      -0.23841572
O        3.78867004       3.82069002       2.62281999       1.52959501       3.34526705       2.18939432
O        6.99515005       0.32821801       0.31182571       0.69626953       2.35235469       0.28273490
O        2.15173005       3.44368000       4.82171003       1.12209938       1.57983395      -2.97793941
O        7.29790997       9.33200998       5.83736002      -1.36310096       2.65664230       3.73952434
O        3.86147997       3.51879998       6.41418997      -4.46226181       0.75480098       3.05126507
O        3.02001004       0.70311403       7.25790999       2.57227343       0.06587853       1.60164833
O        8.73427997       2.22194998       2.68158997       1.88737897       1.47763098       1.75766407
O        1.01281996       9.13914004       6.87166997       1.95642968      -4.62907007      -0.12750080
O        9.03747998       0.78472566       4.77438003      -2.35393915       0.17820862      -2.95896522
O        5.40932997       9.19162997       4.40686002      -5.66613343      -0.54764966       1.80391879
O        2.93408002       6.01697000       4.66286003       1.63068920      -0.26534484      -2.10095976
O        8.33244999       4.94341003       3.99359005       1.86864413       0.28589695       0.98016458
O        9.92222001       4.32807005       9.27525004      -1.81991242      -1.25073939      -1.68477622
O        2.78262997       0.37382570       1.44832998      -1.04945894      -1.57424067       0.19865155
O        8.38335000       9.75555004       2.31585003       0.10678683       1.80154347       2.53452424
O        6.83373999       4.30478003       8.99303001      -0.82900074      -3.78290427      -0.89375735
O        9.81355998       7.60164005       0.37282572      -2.36905239      -1.65654915       0.38838879
O        0.70502570       1.35044996       7.32900001      -1.01451142      -1.07687378       0.21327246
O        1.35893000       2.06808004       2.64062003      -3.98943793      -3.08682844       3.16137421
O        5.56696997       2.39321001       7.56391001      -2.67819169      -4.17074042       1.02008188
O        3.20386996       3.90559003       0.13702568      -3.16350391      -1.31433159      -1.99574146
O        1.63067003       4.17325001       2.06119001       2.88339042       2.36629770      -3.29357311
O        0.41562571       6.09315002       6.75073998       0.48787390      -1.13090336      -0.31556628
O        8.63386004       7.67913003       6.66043998      -0.34116381       3.70546593       3.62268625
O        8.33195005       5.82378998       8.22433000       1.94914439       2.38368384       1.02031192
O        8.28061005       1.58698000       6.70935999      -2.51482350       1.30292205       1.20350813
O        6.10865997       9.30244002       2.04560005      -3.21982431      -2.38142605       0.30110358
O        6.48699003       5.48924004       1.35048996      -0.86956287       0.41577675      -2.71523809
O        9.41175005       9.31323999       8.72222003      -3.95086145      -3.82061062      -2.57290000
O        6.33284004       3.65179999       3.35342999      -0.49292168      -1.32373938       0.37825587
O        3.11485998       8.50527000       4.61999000       6.13154274       0.41751682       0.17497139
O        1.19262997       0.31712563       4.76260004       4.82435029       0.96973257       2.75908622
O        1.48123002       6.65982002       1.74910999       1.21326292      -1.72475878      -2.84696873
O        9.94051002       3.01831995       5.31552001      -0.69049405       0.16591104       0.67189701
O        3.95242995       1.46717998       5.29693000      -3.03733452      -1.78926443      -2.35372063
O        6.88959003       7.31312002       9.78762998       2.65013748       0.15165686      -0.43276155
O        4.79934996       8.28800999       6.64123999       0.99187843       6.98771639       5.32309630
O        5.28768004       5.16287004       5.32622999      -1.11678003       0.36069330      -5.29894599
O        1.93090001       9.47880003       9.13416996      -0.09998350       0.87101337       1.37632094
O        4.97672002       6.46491999       3.19574001      -1.45766273       2.61160610       0.03168427
O        6.82716004       2.91284005       0.86455203      -0.38334859       1.71183611      -1.01576227
O        5.98923000       2.66236004       5.54996997      -1.00761887      -2.46850316      -2.19247221
O        0.53700197       5.82698996       4.21631000       2.31950496      -1.88920756       0.39788046
O        1.70505999       6.92860999       9.04423003       2.29823651      -0.38360867       0.42252636
O        4.64530003       2.13376998       9.75270005      -1.15632180       0.12426109       0.74879542
O        6.04997001       6.01575003       7.40373997       3.61331633       5.93258915      -3.39760844
O        1.77171000       3.58833999       7.31833004      -1.58630614      -0.64408665       1.21372214
O        6.55103997       1.03854004       3.85319996       0.91631888       0.69046242       2.17647425
O        4.80566003       8.13088999       9.27216998      -3.25681329      -0.27091504      -0.03474673
O        6.34395996       9.94620003       8.23268005      -1.36236273       0.32475227      -3.49962645
O        6.89965001       7.20644997       4.80870996      -0.74254451      -3.92311665       0.52303128
O        9.42545997       8.19063001       4.38214999      -1.29143848       1.57889353       0.56575535
O        3.69403001       8.22519998       1.84402000      -1.68355880      -1.85200054       0.06755889
O        3.98119997       5.79423000       1.05994004       0.80253172       2.89437244      -1.69988599
O        4.79092000       5.13347997       8.59379002      -4.55466306      -1.96384866       0.39501319
O        7.73716003       7.58587998       2.32276001       0.31462476      -4.08428149      -0.04912399
O        9.66876999       5.15745998       1.56329998      -3.38686343      -1.42068502      -0.16115910
O        0.25502567       9.81781003       1.07647002       0.95614266       0.38969046       0.50701835
O        1.31368996       8.29943002       3.17510005      -0.30956785       2.49171240      -4.79550026
O        7.54959998       4.00164997       6.58723996       4.24931616       0.34032471      -0.79804485
O        3.05194002       6.93058002       6.71130997      -2.40325583      -1.37615084       1.27405638
O        1.63995001       2.26991999       9.41080005       0.99305865       1.13738440       1.61065869
96
Lattice="9.97804764 0.0 0.0 0.0 9.97804764 0.0 0.0 0.0 9.97804764" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.76100099 stress="-0.196061200664101 -0.011251492142607103 0.0022349279683110453 -0.011251492142607103 -0.13365442579799752 0.019715911117356884 0.0022349279683110453 0.019715911117356884 -0.20695256288563113" free_energy=-2710.76100099 pbc="T T T" config_type=wetmd 
Hf       9.23859000       9.85305004       6.46027996      -3.29010622      -1.82888494      -0.43008330
Hf       9.50658000       2.75833997       7.63463999      -2.38016692       8.43492100      -1.85216857
Hf       6.31664996       7.88336997       7.83868997       0.71310657       1.65672854       0.11307522
Hf       9.67089999       6.70716001       2.74059002      -0.00931822       2.66193114       1.39242300
Hf       0.16265235       0.36425232       3.21909997      -2.02373853       0.13285610      -5.76145910
Hf       7.02170000       1.47701996       2.04625999      -0.80134693      -1.60055726      -0.24097964
Hf       4.30605001       3.27903002       4.57618998       2.51593207      -0.13590561      -8.43431618
Hf       8.25825999       5.94153004       6.23310995      -1.82749111      -4.18719500      -4.96200242
Hf       3.82958995       9.70275999       3.27377997       1.21582607       0.69936593      -4.21561739
Hf       0.38695238       3.68928004       3.32459996      -3.89584170       0.57352543       2.04226510
Hf       5.62714002       4.18137999       6.83681995       4.19465380       4.44372722       7.10801630
Hf       5.37779001       7.38891999       1.19687001       0.28365319       3.38594161       0.00330812
Hf       1.83417998       8.45420000       0.81166798      -1.69305284       2.09556203       5.95199546
Hf       8.10907999       8.78551000       0.63927705       1.22380664      -0.00164655       1.48898632
Hf       7.19537999       8.99970995       3.95473003       4.45377425      -1.79253294      -3.53267229
Hf       3.04427001       6.03859001       2.67528999      -1.42728923      -2.11034576       0.63029867
Hf       1.52224995       4.88221002       0.11135232      -0.42776893       2.73304148       2.04925608
Hf       7.97820004       5.17180000       0.08245240       3.79967504       0.13760374      -0.31684898
Hf       1.42856995       8.26630000       5.09693002      -6.85046114      -3.97880212       3.26283321
Hf       7.69741997       2.36175997       4.73613000       3.13314714       4.80458128       1.40361275
Hf       3.20978995       2.41952998       8.22562997       4.71816200       2.03200030       4.08285334
Hf       0.36665234       0.82633501       9.36622998       4.46528070      -1.13166619       5.14246836
Hf       5.39147999       0.64954197       6.17559997       5.73763557      -3.14094427       2.91540654
Hf       1.94563996       1.86627996       5.89042997      -1.50351496      -2.14967104      -2.73136651
Hf       5.09230001       4.37396000       0.25295239       0.30858292      -3.76726226       2.19267558
Hf       4.61646996       7.06342999       5.35892002       0.26895913      -2.08554368      -4.98054766
Hf       6.67865003       5.56447000       3.20441997       0.81374680      -1.52036964       6.23749185
Hf       2.86624996       2.43783001       1.60095998       2.60555381      -2.33076526      -2.16104289
Hf       3.06390002       8.37969003       8.25102001       3.44921361      -2.24217052      -5.68099980
Hf       6.53903000       1.82013997       9.09786001       0.92099639      -0.75413728      -0.23126220
Hf       2.00722996       5.11657001       6.05350000      -2.14213963       0.58850088       1.43323165
Hf       9.74522995       7.24673002       8.31865002       2.38562480       1.48058057      -0.21719337
O        4.27941002       1.55722999       2.83000001       0.65555218       1.23000415       1.34904387
O        8.74228001       1.66200997       9.09012004      -2.66792127       4.01733247       0.45209544
O        3.76880997       3.82047999       2.65524998       1.91744653       3.25909452       1.87967193
O        7.06569002       0.31855236       0.33915234      -0.09653328       3.94321276      -0.39111686
O        2.14828004       3.39902003       4.77945997       1.11927638       2.27253930      -2.64281150
O        7.30370996       9.29977000       5.80600002      -0.88531092       2.85948846       4.97988597
O        3.83947999       3.60549996       6.40127996      -4.22518554       0.66157599       2.12824090
O        3.00746997       0.73856501       7.31683997       2.34199154      -0.64688416       0.61176928
O        8.79134995       2.21688002       2.67292998       0.40239781       1.42897927       1.59305288
O        1.02915998       9.17416005       6.89216997       1.78024603      -5.03636679      -0.54253015
O        8.97205000       0.83385097       4.78154000      -0.97482378      -1.53202490      -2.93781383
O        5.41279001       9.18005997       4.43205998      -5.99783942      -0.60096011       0.96629801
O        2.89171005       6.02964000       4.64528996       1.69984155      -0.13498716      -1.43793940
O        8.33738002       4.94729004       3.96464003       1.98745674       0.13378652       0.78429189
O        9.96028003       4.28538996       9.24257004      -2.11658983      -0.93869081      -1.46566594
O        2.78531004       0.39525232       1.44392996      -0.82847740      -1.79025886       0.48193862
O        8.37726996       9.77925001       2.29979999      -0.08834969       1.88312968       3.32499315
O        6.84930997       4.29770996       8.97060997      -1.05239469      -3.79457574      -0.80324527
O        9.80492003       7.60773997       0.30285240      -2.19386455      -1.35196128       1.02941112
O        0.69998798       1.37564000       7.32187998      -0.57584250      -1.99193832       0.19664995
O        1.31479995       2.07351004       2.63390005      -2.71316003      -3.24384840       2.68936076
O        5.51946003       2.45510002       7.57276003      -2.09889190      -5.76867819       2.52056835
O        3.17240999       3.89201002       0.05685232      -1.74106756      -0.63820991      -0.89570421
O        1.68440999       4.13593996       2.02679003       1.31680920       2.84988554      -2.55210202
O        0.39125232       6.12337996       6.72729002       1.30452569      -1.49880231      -0.65354246
O        8.63654004       7.66080004       6.67130998      -0.33167806       5.33891291       3.87746936
O        8.35128004       5.79356997       8.22912000       2.17581267       2.81630182       0.87652112
O        8.29021997       1.60522999       6.73248000      -3.37503832       0.30716726       0.60564061
O        6.10669996       9.27091997       1.97926000      -3.45046931      -1.95264890       1.07251042
O        6.47980001       5.54715998       1.35710997      -0.64608232      -0.04855598      -2.99053905
O        9.39462002       9.35552004       8.72224000      -4.21360150      -4.59140422      -3.08143197
O        6.31954998       3.66184999       3.33308998      -0.45270854      -1.40659437       0.43001846
O        3.09404999       8.47865001       4.66571003       7.09039479       1.30123267      -1.02191135
O        1.15496999       0.32645238       4.78517001       4.96751679       0.88385950       3.31004852
O        1.44118001       6.69194997       1.71668997       2.26435479      -2.33167576      -1.88985966
O        9.94891004       2.96467003       5.33235996      -0.27280317       0.82712354       0.29392961
O        4.02295005       1.44742996       5.35624002      -5.99465399      -0.34379443      -3.74381788
O        6.87392002       7.33987000       9.76751004       3.11891875      -0.24320549      -0.22209952
O        4.78934004       8.33153997       6.60198001       1.30993352       6.81525427       6.07084747
O        5.28626996       5.22198998       5.30898997      -0.68300362      -1.22553234      -4.34820643
O        1.91989999       9.47766003       9.16677998       0.26774885       0.66280498       0.38912029
O        4.94382995       6.46799000       3.18108002      -0.54995916       2.57077403       0.45080903
O        6.82092003       2.95417003       0.85231605      -0.07981299       0.53770585      -0.34182043
O        5.95800999       2.66524000       5.54880995       0.11677245      -2.12027797      -2.34269934
O        0.53095237       5.80005999       4.18887001       2.41521477      -1.73637408       0.49557354
O        1.73863000       6.91592002       9.01646997       1.86524943      -0.19380740       0.60598148
O        4.60589004       2.12821000       9.78003997      -0.04290046      -0.08595575       0.77112530
O        6.07253004       6.02164000       7.40805998       2.83029399       5.34780551      -2.99359162
O        1.78963000       3.57785997       7.35020996      -1.94820450       0.11526995       0.00111695
O        6.52852003       1.05651999       3.91015001       0.93468350       0.04248880       0.45431294
O        4.84602004       8.16143002       9.26610995      -4.08486380      -0.40045580      -0.12632996
O        6.33584004       9.94902998       8.27857998      -1.15176867       0.41095785      -3.74519154
O        6.95861000       7.18541003       4.84293004      -1.11803497      -3.66445000       0.01421916
O        9.44795997       8.20474003       4.37665996      -1.46640256       1.44541635       0.79097894
O        3.66144997       8.21098998       1.86486996      -1.15201396      -1.59424134       0.12699893
O        3.97603995       5.83450002       1.05278999       0.73845074       1.75995397      -2.35888910
O        4.79179005       5.07375999       8.63893996      -4.02664723      -0.47309409      -2.07811518
O        7.72208999       7.62489004       2.34466997       0.75037680      -4.71791797      -0.12276209
O        9.70872996       5.16530998       1.51572002      -3.51368276      -1.34970397       0.25605053
O        0.27385231       9.86261001       1.12488997       0.90312256      -0.06403917      -0.56138095
O        1.28177002       8.37734000       3.11621003       0.15183922       2.22401565      -3.00462186
O        7.57054999       4.00806000       6.56853998       3.85377296       0.24034023      -1.01007424
O        3.05023997       6.92914004       6.75119004      -2.03060050      -1.69787985       0.58562214
O        1.67999001       2.26678004       9.39531998      -0.37391161      -0.07908492       2.13800968
96
Lattice="10.08733012 0.0 0.0 0.0 10.08733012 0.0 0.0 0.0 10.08733012" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.98549888 stress="-0.0964458381016965 0.001667114252775895 -0.031078739568136386 0.001667114252775895 -0.13182936178692742 0.023361651296166512 -0.031078739568136386 0.023361651296166512 -0.11697912558879851" free_energy=-2713.98549888 pbc="T T T" config_type=wetmd 
Hf       8.64883004       0.11616983       6.87902996      -1.03260632      -1.60052493      -1.17570677
Hf       9.35754003       3.40254996       7.45522996      -0.33489093       1.24164117      -0.72039909
Hf       6.23793000       8.16986000       7.92831000      -0.31072101       1.62098383       3.11170617
Hf       9.43637998       6.84538004       2.65895001       3.51593083      -0.65145875      -0.62319930
Hf       9.67369996       0.51256983       3.41610995       6.66989248       1.10207855      -2.30893561
Hf       6.64371999       1.38195999       2.10473000       0.48263405       2.44017067       1.45043587
Hf       4.53966997       2.88537002       4.21445001       2.30346288       3.03459240      -3.16529495
Hf       8.77720998       6.08421997       6.04217002       0.42896794       6.37835219      -2.34383917
Hf       4.28827998       9.84198002       3.17611996      -1.07027765      -4.48301089      -0.21981904
Hf       0.06236986       3.58300997       3.09885000       3.06401250       1.70601677      -0.76745657
Hf       5.57049000       4.70632003       6.95271004       1.15118295      -5.53385812       3.97875707
Hf       5.27240001       7.41699000       1.00770995       0.79824723       1.00018035      -0.45015300
Hf       1.70549002       8.58601997       1.31821997       1.11688600       1.98382330      -0.53041098
Hf       8.43964998       9.28084999       0.64577998      -5.49440422       4.78993246       0.26105190
Hf       7.35846997       8.91006001       4.26428001      -4.56139354      -4.41115397       0.17906835
Hf       3.01319001       5.74006003       2.62624003       0.11751524       3.28312389      -0.47806893
Hf       1.49447003       4.86169003       0.21056989      -3.19349377       4.66086848       0.18464265
Hf       8.27190000       4.70306000       0.22246991       1.46947171      -2.28764218      -6.01989670
Hf       1.37191997       7.79281003       4.79103000      -1.71869947       0.80225161       4.26120600
Hf       7.81947003       2.77507001       4.83738995      -0.84744704      -2.28870508       4.80205035
Hf       3.15225001       2.75703003       8.19195004       4.08760339       0.85935728       0.21192446
Hf       0.44566985       1.36755004       9.18479995      -2.70215974      -1.61526173       5.54796951
Hf       5.07555999       0.73125598       6.41846002       0.94085800      -0.41555625       1.33054427
Hf       1.94573996       1.27735004       5.68966000      -1.25476320      -1.64167422      -1.27046068
Hf       4.97925998       4.36455997       0.54783503       5.09667015      -1.92139830      -2.82170489
Hf       4.81021004       6.66275004       5.32535002       3.72073967       2.97641556      -3.86902682
Hf       6.86828998       5.35692004       2.83695003      -2.63480112      -1.58723889       4.47240015
Hf       2.95771000       2.05258002       1.21907997       1.82790075      -3.29095159       5.47401098
Hf       2.93101005       7.65652001       8.19128004      -2.47746038       0.28386322      -1.35265391
Hf       6.95341999       2.01024995       9.00406001      -4.87521675       1.37891721      -2.92934574
Hf       2.09864997       4.58316997       5.71872997      -5.40635332       3.37685081      -1.42167424
Hf       9.90381001       7.80632997       8.72305998       2.97572837      -3.79523905      -1.85823287
O        4.76533999       1.62720003       2.33334996      -3.52003109       2.08277000      -0.55676144
O        8.78999002       2.44096997       9.44402002       0.99926479      -2.27250155      -0.80881731
O        4.24938001       4.17269996       2.36041003      -0.19245754      -3.07145779       2.26472799
O        7.38594997       1.07053001       0.42096991       1.22572350      -4.86391830       2.68865984
O        2.03859999       2.92955999       4.31835001       0.95690086       1.13168543       2.70417586
O        6.78672000       8.97003998       6.12836999      -0.02612640       1.87420718      -0.91546727
O        3.54039998       3.72666001       6.35746002       4.34478345      -6.40441324       0.93347034
O        3.11653995       0.81163001       7.16114000      -0.25219260       1.79521839      -2.22297301
O        8.51574003       2.11397998       2.79905001       3.08403258       1.67425670       1.06022818
O        1.32986004       7.36621996       6.90401002       0.65722031       2.60793501      -0.59768042
O        8.38510002       0.74305896       4.82810003      -1.68001156      -0.18402975       2.30434077
O        5.23909003       8.28459995       4.12814997       0.92509109       0.71864986       1.64974691
O        3.01221003       6.68132999       4.61341995       0.68275630      -1.66273245      -1.61807295
O        8.62830999       5.34090004       3.69173999       1.66144991      -3.34234103      -0.31112639
O        0.14066984       3.80299003       9.20817996       4.29470232       2.43897731       0.10397743
O        2.77961001       0.34246990       2.04157000      -1.54432747      -3.49519626      -1.70283311
O        8.10422003       9.93644000       2.70524995      -1.79540614      -2.89292759      -3.88700776
O        7.17112999       3.92599998       8.63969001      -0.48877642       2.76278353      -1.46576787
O        9.65990997       8.00295998       0.75290904       2.70539665      -4.07428121       0.52297421
O       10.04800002       1.39574998       7.38375003       0.83225576       0.95962753      -2.56096689
O        0.98202499       1.90856997       2.43448997      -1.69392474       0.24563113       0.87686546
O        5.10474001       2.17153002       7.94316995      -1.09327371      -1.82975456      -2.89575735
O        2.66358998       3.40131002       0.05156986       0.66156346       2.75898473      -4.83142031
O        1.83839998       4.13580000       2.25201995       0.05920700       0.32551814      -2.40197694
O        0.42386991       5.26255004       6.63035004      -1.43446520      -2.12995256       0.57911383
O        8.85146998       8.03216996       7.05083000      -0.80465903      -0.69153946       1.37960136
O        8.92958999       6.18403995       9.28495998       0.92950177       1.62763874      -3.16032261
O        7.80818998       2.08712005       6.87734003       1.14889931      -0.80805063       0.67804681
O        5.66708002       9.25093995       1.63239995       0.33623856       1.64570478       0.45013462
O        6.63924000       5.58007004       0.91603398      -1.75717868       5.79685826      -1.77186822
O        9.47860998       9.78834004       8.71850999      -1.73242514      -1.44215247       2.26196998
O        6.61228998       3.06815002       3.54039998      -4.26085719       3.08276120      -5.01840277
O        2.51029999       9.20778998       4.37976995       1.76088821       2.52675837       0.67553454
O        0.28486983       9.76543999       5.62123996       2.16042674       1.91775141      -1.48874175
O        1.40028998       6.66487998       1.34417003       1.93570633      -1.83047072       1.82015737
O        9.63830997       3.35762997       4.99807003       2.16267940      -0.93708406       0.23068297
O        3.85097001       1.17191999       4.55223999      -4.44777672      -1.30601143       5.76543157
O        7.21911996       7.96169998       9.81974997      -0.95743539       1.40201629      -1.00803768
O        4.37592002       8.91237001       7.22656996       1.64191565      -0.20497891      -2.17518249
O        5.23919999       4.69666000       4.84823000      -1.72179785       2.98870440      -0.21084253
O        1.71726002       8.85461995       9.43142004       0.42858459      -1.55286341      -1.45488392
O        5.20904996       6.31836001       2.70484999      -1.00319431      -0.15726506       1.88368192
O        7.04204000       3.57749997       1.05442004      -1.48457823      -4.80990181       4.39189774
O        5.85975004       2.64366004       5.63550002      -0.94126653      -1.60588096       2.50275824
O        1.00515998       5.71737998       3.97230002      -0.01285377      -0.18826155      -0.32445983
O        1.93049004       6.30856996       9.13820001      -0.91750658      -0.81839432      -1.33959904
O        5.10653999       2.56501004       0.09696991      -1.71093025      -4.38975988       0.05528176
O        6.48488004       6.42055001       7.23600998      -1.63707076      -0.29497234       0.91561108
O        1.36708995       2.99097004       6.96845999       2.09050977       0.40769079       0.02219010
O        5.84396004       0.67023903       4.03637998       5.07118626      -1.87087516       1.23598325
O        4.57493003       7.56952001       9.11079002       3.48710173      -0.11525977       2.59527489
O        6.84041001       0.11156991       8.12164004      -0.05093000       0.21186754      -0.46869985
O        7.06659004       6.23487001       5.08639005      -3.28746139       2.84303347      -3.12144333
O        9.13558003       7.76857996       4.49622001      -0.17073282       0.09308050       1.56955097
O        3.51618999       7.77249001       2.04863002      -1.26003332       2.40731448      -0.50966082
O        3.89119001       5.81059004       0.60799203      -4.64090697       3.38039396       1.70870778
O        4.33119996       4.61448003       8.61743998       0.87335186      -2.15484268      -0.27134779
O        7.56909998       7.33481003       2.68503000      -0.98999081       1.18970796      -1.86964760
O        9.76116003       5.23990005       1.31801005      -0.51407059      -2.82146730       2.98965775
O        0.19616992       0.17266987       1.04184003      -1.14050703       0.38177563      -0.39400324
O        0.70563103       8.26520000       3.03160998      -0.94188731       3.04807576      -1.64900621
O        7.87627996       4.56022997       6.34532002      -1.03666400      -5.93974845       1.27927004
O        3.74903996       5.75214002       6.71606995      -0.02077147       4.77666808       0.29069113
O        2.31059002       1.20903995       9.35746004       2.19412518       1.66349430       1.68289360
96
Lattice="10.15479095 0.0 0.0 0.0 10.15479095 0.0 0.0 0.0 10.15479095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.63148429 stress="-0.1316831451919786 -0.0037089659859303324 -0.022920111536557007 -0.0037089659859303324 -0.09037111760980704 0.02717598467905443 -0.022920111536557007 0.02717598467905443 -0.0802955733717819" free_energy=-2712.63148429 pbc="T T T" config_type=wetmd 
Hf       8.52277997       0.04310902       6.92947997       0.76872117       0.00926464       2.58031011
Hf       9.86368996       3.22849004       7.47426998      -2.66284850       3.31318760      -2.94488589
Hf       6.28625997       8.23573003       8.03324999      -3.51869317      -3.88065327       0.19966553
Hf       9.64357999       6.74664996       2.75074003       2.40490659       1.70150464      -0.05672225
Hf       9.91062997       0.60834205       2.90361005       1.83772752      -0.24316319       2.29067969
Hf       6.33904001       1.42949002       1.85509996      -1.73376959       2.35197750       6.59680667
Hf       4.51855996       3.16694998       4.52445005       0.15569744      -1.14250129      -1.21391438
Hf       8.03762996       6.48419005       5.87215003       6.11885924      -2.06059931      -0.80529681
Hf       3.89469002       9.48904001       3.18431000      -3.11888968       5.14652447      -1.63336823
Hf       0.48830907       3.75681000       3.10141999      -6.53575126       4.07543479       2.92804987
Hf       5.73257000       4.41711005       6.90565998      -1.54245358       1.76068909       4.46934640
Hf       5.31315002       7.63824000       1.13961999       1.02453709      -1.41814274      -3.09075278
Hf       1.43083005       8.70701002       0.85154299       2.53728322      -3.44296402       0.81430529
Hf       8.16396998       9.45635997       0.35020909       1.69337179      -3.96908302      -1.94395815
Hf       7.19473001       9.05402004       4.03356004       3.89161084       0.70859401      -1.74864708
Hf       2.99601997       6.01189996       2.74940995      -2.64830120      -2.15858407      -0.02198749
Hf       1.68912000       4.94683005       0.21490909      -2.04694644      -0.37278734       0.78560789
Hf       8.34647005       4.51424001       9.90450003      -1.70348412      -0.75894412       0.39577731
Hf       1.50578002       8.35022001       5.17838000      -4.76190391      -3.50998652      -4.56073485
Hf       7.73750003       2.39563999       4.98705003      -0.52595596       1.02288604      -1.54448123
Hf       3.30336000       2.49774001       8.36657999       0.79721630       2.92333449      -0.43747744
Hf       0.59840904       1.37937004       9.49984999      -6.43275148      -0.17273507      -2.68870184
Hf       4.88742005       0.19728200       6.44566998       0.52112787       0.51853483       1.84471298
Hf       2.09007999       1.29716000       5.83498005       6.92276472       8.33288503       6.38767114
Hf       4.98409996       4.00607001       0.72140904       0.56498087       2.25509069      -1.72732080
Hf       5.08907003       7.04774002       5.18786000      -6.46602757      -2.18019193       3.26441813
Hf       6.51403995       5.32032996       3.05273001       3.26503533      -1.72325131      -1.56100982
Hf       2.91570004       2.21392000       1.64701996       0.67454765      -3.16534792      -1.24261284
Hf       3.15286995       7.37338995       8.12686000       1.54348110       0.77673627       0.47732158
Hf       6.70844002       1.84645000       8.83352998      -1.86986832       4.53116977      -1.61406882
Hf       1.40271001       4.95125997       5.77827001       3.46124334       1.81019415      -2.41550573
Hf       0.03540905       7.17350995       8.18233004      -1.54643137      -0.46827961       3.40941233
O        4.41960000       1.93192999       2.85308001      -2.05806377      -1.93998709       1.49245961
O        8.83419004       2.44434003       9.04263997       0.84288288       3.05756413       4.92981096
O        4.55630004       4.39725002       2.72396002      -0.99707273      -0.81021179      -0.00780725
O        7.35363005       1.03969005       0.32760909       1.48469088      -0.73787797      -0.08413745
O        2.71162997       3.81569002       4.82756000       0.77298498      -0.83340547      -5.87461206
O        6.61504001       9.22014998       6.17565003       1.15788189       0.67275761      -0.57881887
O        4.08709996       3.31391996       6.50665996      -0.82780549      -0.96246054       1.84434505
O        3.20938005       0.48455596       7.25546003      -4.91912586      -0.40044727       0.08157717
O        8.75982996       2.34554001       3.26036004       3.40478042      -1.51071938      -0.85759223
O        1.36811995       7.88050000       7.01686997       2.31802659       1.93659127       0.48917922
O        8.54491000       0.24388802       5.00248003       2.44454334       0.43540683       0.36107727
O        5.27947003       8.68035999       4.14628005       0.82059862      -0.74370443       2.70930503
O        2.72913998       6.65824997       4.68708004       2.01869629       1.13406773       1.02674147
O        8.51108998       5.32582005       3.28372002      -0.52593721      -3.79410248       1.02375715
O        0.97865904       3.27863998       8.98133001       0.74556064       1.62854926       1.77930878
O        2.52555998       0.19440900       1.93991998       0.62037681      -0.03815711       0.10057557
O        8.25089001       9.91718996       2.36807003      -0.23770995       0.28832054      -0.79285843
O        7.13587000       4.07868996       8.33668997       1.97775826       1.09985276       1.31862607
O        9.86118000       7.46709004       0.24911297      -1.72461109       2.76525375      -2.28210365
O        0.23860905       1.43397996       7.36968995       3.04503008      -5.03958591      -1.05426185
O        1.09578999       2.14049000       2.43392000      -1.26579336      -4.66299193      -0.69567366
O        4.71017996       1.27441002       8.54183005       5.30991728      -2.41934064      -1.64818720
O        2.97572998       3.42789002       0.05610908       1.02279078       0.39308642       0.15449654
O        2.13531004       4.13104004       2.17473002       1.41750301       1.01017212      -0.77236280
O        0.06600909       6.28778004       6.04159998      -1.88119151       0.51417393       3.32465871
O        8.29230003       8.02441005       7.48215000       3.81459166      -0.82934028       0.13457890
O        9.73355001       5.28857004       8.37969003      -1.06664074      -0.38530788       0.93773539
O        8.12553003       2.06556003       7.10467997       0.15087892      -3.95957678      -2.74971382
O        5.70048004       9.58406997       2.06026999      -0.33950637      -1.43384109      -1.68616619
O        6.51363996       5.79281004       0.88272897      -1.77833819      -0.74377160       1.14961148
O        9.24928002       0.08410909       9.03334996      -0.49678333      -2.88318777      -2.46722122
O        6.43414998       2.98337004       3.32417001       1.18622308       3.11728595       1.16806708
O        3.13381997       9.09020004       5.06712005       0.83825920       2.00339427      -0.94751778
O        0.90882901       0.60490902       4.89729000      -7.22173343      -5.99136915      -7.07835185
O        1.26026998       6.67190004       1.66753000       3.23012341      -1.21052178      -1.06003280
O        0.06380905       3.62369003       5.18731997      -0.91578049      -1.78649658      -0.87092299
O        4.03226998       1.02878999       5.07036003      -1.10463972       2.93302835      -3.39636434
O        6.71763001       7.86847003       9.81732003       4.32636461       1.18623764       4.22454844
O        4.41882001       8.15019998       6.81452997       3.01224943       2.73518504      -0.83135854
O        5.77631003       4.77044001       4.92140997      -1.93040537       1.91955283       0.13853363
O        2.16105995       8.77920997       9.19647998      -2.08722227       1.90569104       1.69847831
O        4.94026000       6.54959005       2.82289997       1.59667618       2.17186089       1.74269289
O        6.94677997       3.47761001       0.72217705       0.77810738      -2.00482491       0.43321059
O        6.12305004       2.63127003       6.60499997       1.50552315      -5.01253941      -3.50871313
O        0.91931597       5.62506000       3.81811000       0.01860652      -1.03335675      -0.60598122
O        1.95360996       6.47707002       9.27150997      -3.19282588      -2.20524534      -1.44413320
O        4.87565999       1.81870996       0.64850902       0.68147994       1.33804944      -0.00675856
O        6.44615000       6.49399003       7.01566002      -1.95365810      -0.74931429      -0.81915399
O        1.76761999       3.28664003       6.69160003      -0.96667474      -2.78092103       4.58715713
O        6.62719002       0.90056596       4.13626001      -1.90641030      -1.44072385      -0.23969326
O        4.54508996       8.05698997       9.39913000      -0.32511905      -0.93229308       0.18162788
O        6.98331996       9.88386996       8.54762996       0.47482458       5.22010336      -1.03061904
O        6.78215000       6.94978000       4.42317997       1.73550073      -0.32931520       0.64372262
O        9.18022998       7.79382998       4.72120999      -1.42260682       1.81740049      -0.75275618
O        3.28956004       7.96225998       2.17811005       0.70229559       1.05458102      -2.02502041
O        3.56731998       5.52621002       0.66265698       2.06714914       2.89627571       1.18328895
O        4.95661998       3.63420999       8.98786005       0.08348121       0.51471622      -2.53249489
O        7.90433005       7.37714001       2.50209002      -4.10501361       4.10542924      -2.49291716
O        9.92615004       4.69013003       1.18694995      -0.50284941      -1.26176442      -0.60809516
O        0.23200905       0.07360903       0.78584200      -2.68565469       0.67525778       4.39794601
O        0.86330904       8.58853001       3.04915004      -1.41649848       1.86002699       1.19457262
O        8.12753997       4.53707997       5.81577998      -1.72701597      -0.66301376       1.10280656
O        3.74854004       5.71785002       7.03847997       0.33226548       0.72885922      -0.07610526
O        2.32552999       1.37263995       9.80652001       4.57502904      -2.15980814       1.13137083
96
Lattice="10.21910331 0.0 0.0 0.0 10.21910331 0.0 0.0 0.0 10.21910331" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.65127373 stress="-0.12197685604875355 -0.020619792868718914 0.007737264530679638 -0.020619792868718914 -0.11412796022369721 0.009889021606175219 0.007737264530679638 0.009889021606175219 -0.10550203850534179" free_energy=-2703.65127373 pbc="T T T" config_type=wetmd 
Hf       8.78855996       9.51741001       7.07707997       1.66011155       5.40035516      -2.00420207
Hf      10.08830001       3.39726997       7.62779000      -1.02873349      -0.49131964      -2.77235035
Hf       6.53728997       7.85435999       8.17183002       0.61192271       5.50258559      -3.20023393
Hf       9.61452000       6.90628002       2.36100998      -0.47979052      -4.29760256       0.79309890
Hf       0.03509669       0.36079668       2.96884000      -1.58567466       4.40302570      -1.93092172
Hf       5.99797004       1.59144998       2.29449997       2.76024100      -3.67535173      -6.33010863
Hf       4.35868005       3.29833005       4.42866997       3.98041142       0.21768054       1.77621696
Hf       8.20148995       6.71548997       5.73051996       2.46741602       1.08809461      -0.74118655
Hf       3.70289004       9.76322002       3.30346004       3.30131488      -0.14544205      -1.99181352
Hf      10.09569997       4.02409996       3.09049995       2.61187725      -5.19431946      -1.23737673
Hf       5.74119995       4.56322000       7.02766999      -0.80914347      -1.38354594      -4.41271911
Hf       5.61361996       7.31431001       1.02148000       1.84835301       3.61901924       0.73788287
Hf       1.55380004       8.55334001       0.85897797      -1.43428050       0.97707340      -1.33667858
Hf       8.58945003       9.17449001       0.29359668     -10.64292759      -0.71313371      -3.34595442
Hf       7.26185995       9.18596004       3.51832997      -3.33363864      -0.06063150       2.78174237
Hf       3.09618995       6.03710001       2.77940000       0.32439140      -4.71005608      -3.79607693
Hf       1.38269005       4.75797996       0.06879664       0.22382083      -4.21546192       5.29831308
Hf       8.26000004       4.39829001      10.00489997      -1.70533306       1.08325586      -0.00402532
Hf       0.88836995       8.62049996       4.92560003       2.26966778      -4.00842334       0.97820082
Hf       7.94249996       1.80888000       4.93998996      -3.43253702      -0.97189429       2.87568584
Hf       3.43571996       2.39773999       8.69289004       0.15100918      -2.45729137      -2.49344356
Hf       0.42519665       1.03582998       9.70441000       0.90954307       5.33019753      -3.01559402
Hf       4.61739003       0.14279664       6.14109002       0.27932339      -1.02712783      -0.33279891
Hf       1.73627000       1.81925004       6.00429996      -0.30181216       0.60141801      -1.24205465
Hf       5.28880995       4.46808996       0.85263099      -2.64960270      -5.44401915      -1.39323940
Hf       4.52065999       7.30167000       5.47907004       0.51836416      -2.09964553      -1.46074299
Hf       6.64176998       5.40334996       3.55774996      -1.48959066      -0.72241059       0.43677649
Hf       2.60325995       2.05299997       1.28028002       2.39419971       2.79154377       1.52138558
Hf       3.21570001       7.40081002       8.26304002       3.00653325      -0.44275315      -1.27917903
Hf       6.73950998       2.02872000       8.93334002       3.69484026      -8.12038418      -0.57669487
Hf       1.87042997       5.37724996       5.47694998      -6.41943203      -2.30794214       2.93536273
Hf       0.42049668       6.82938004       8.23932005      -5.96220172       0.13255597      -1.17124125
O        4.19112998       1.54145997       2.62835000      -0.28563917       2.89783714       3.15309267
O        8.69025004       2.67426995       8.92204996       0.95459524      -1.31855384       3.39557777
O        4.67410003       4.46372998       2.60179995      -0.40701822      -1.63114292       3.03880754
O        6.93165998       0.47866198       0.45839668       1.00081892       2.11285835      -1.36842866
O        2.79236998       4.25460001       4.35765998      -0.21807309      -0.93073283      -3.27998477
O        7.18071997       9.03248995       6.23108997      -2.85599565      -3.71916057      -0.85017643
O        3.88596998       3.85859995       6.63048001       0.24967853      -2.29318733       0.74053581
O        2.61977995       0.80545501       7.38863999       3.66067012       0.84576038       0.21776594
O        9.23443998       2.02432997       3.35345996      -0.85554855       0.28826745       2.27123571
O        1.18928003       7.83754997       6.67069995       0.04579775       0.66013075       1.47716555
O        8.69572002      10.08029999       4.86695995       1.00355656       1.59242739      -1.80419542
O        5.06856998       8.75281997       4.44899996       0.41187744       2.79916145       0.62452022
O        2.50462997       6.76403000       4.34707002       1.62705812       6.88170956       1.28861666
O        8.82260000       5.30831996       3.50323002      -7.67198732       1.80267530       1.44082506
O        1.12513002       3.04564003       9.15050997       2.33888024      -2.99529265       1.16284113
O        2.35229002       0.66989666       2.50459002      -7.23198907      -4.19868640       3.09147635
O        8.44070005      10.13550001       2.28432000       1.73522034       1.42311481       0.47861029
O        7.22519003       4.31247999       8.23297000       0.39124284       1.66693852       0.24335572
O        9.68237005       7.60754003       9.93713996       1.93224259      -1.83321215       2.02627864
O        0.38216800       1.45155005       7.41140999      -0.41852564       3.77523004      -1.50138473
O        0.52613104       2.11518996       1.41563000      -0.56270918      -1.65731069      -0.37307245
O        5.67668001       0.62393900       7.49595999      -1.34130969       1.99592130       2.61552015
O        3.23173000       3.52604999      10.15160000      -1.92507648       4.97681350       0.24119002
O        1.99633004       4.04054005       1.94873998      -0.65361069       0.74627717       0.05551460
O       10.09679996       5.81715997       6.15841998      -1.94570214       0.03767034       2.11925690
O        8.69729999       7.63855000       7.62976995       0.99312375      -3.20443930      -1.51381898
O        9.96080004       4.65870004       9.13655997      -0.03457407       5.77276308      -1.61502159
O        7.84139000       1.33434000       7.06187997       1.98917312       2.97760277      -4.53512780
O        5.69233996       9.73685003       2.28449996      -1.14171871      -0.77694038       0.87133507
O        6.74310996       5.68851996       1.48482999       0.03308175      -0.69402990      -2.15024412
O       10.04470001       9.92590998       8.57231004      -0.17037796      -3.16036705       1.25916741
O        6.82487004       3.23763000       2.87273996       0.00441036       0.69132093       2.13966025
O        2.81437999       9.14959005       5.09314999       1.20190159      -0.15649030      -1.84611382
O        0.85728599       0.25129664       5.14386996      -0.95440828       2.82841830      -1.90276667
O        1.49791003       6.73135002       1.47940998      -0.57746876      -2.61679472      -0.86199247
O        0.58045100       3.40546999       4.82864997      -0.15580432      -1.99805916       2.14273791
O        3.67413001       1.57856001       5.05459005      -2.16660928      -0.82989432       0.49807160
O        7.40699002       7.16565997       9.60431000      -0.79897594      -1.72647974       3.51768391
O        4.42997004       8.48476002       7.09891001      -0.35915057       0.89494469       0.75969901
O        4.90312005       5.42758998       4.84773997       0.17762104       0.02063636      -0.91665360
O        1.70573001       7.96063999       9.22588996       1.09276618       3.60942224       0.07006424
O        5.03993003       7.03443003       2.78664003      -2.16818724      -1.14526223       0.99184810
O        6.75170995       3.25814996       0.29369672       1.71793867      -0.16804208       1.24647881
O        6.19120000       3.26433998       5.54528002      -0.42207130      -2.61286442      -0.07482801
O        0.65276903       5.67709000       3.52811997       4.46372001       1.52384073      -0.54838915
O        2.00709995       5.79660997       8.97166003       2.43474805       1.51141328      -3.09979347
O        4.64016004       1.98504999       0.42666596       0.63808110      -1.12097952       0.53234590
O        6.19977996       6.63161995       6.65998001      -2.02304342       1.42965568       3.24724500
O        1.50310001       4.20186995       6.99293996       0.26568523      -2.64323900       1.64679607
O        6.02989003       0.71529104       4.55085999       3.39236037       2.08901662      -1.58956297
O        4.96164005       7.42526004       9.30300004      -2.61185426      -0.38958499       0.54217119
O        7.64327000       9.84315997       8.48326997      -2.31542281      -2.90103973       5.03159665
O        6.97805001       7.34420998       4.08586003       1.92307627      -2.80052800       1.27992117
O        9.56989001       7.50635997       4.25135003      -3.03618127       1.09743068       2.89950286
O        3.21503996       8.64672003       1.58849002       3.66754437      -0.12977228       2.36057179
O        3.96381001       5.82706004       0.94524202       0.09912922       3.39083232      -3.97722453
O        5.22682997       2.98995001       8.58620005      -1.78160864       4.16734353      -2.73077160
O        7.62055998       8.13236998       1.81883004       0.87793560      -3.14968971      -1.38711725
O        9.37625998       4.77387997       1.32812995       1.90243953       1.29211085      -1.23125105
O       10.16850005       9.84945995       0.73374603       6.26073282       2.57650864       4.14709416
O        0.43769666       8.48289002       2.69708001       2.85245223       4.26379130      -0.09903749
O        7.08145998       5.23579999       5.49087995       4.09715974      -2.51398499      -1.06822111
O        3.23546999       6.22554999       6.65236003       0.71792723       1.61818100       2.65844162
O        2.33725997       0.61627999      10.12190002      -0.80264786       0.39968547      -1.26547042
96
Lattice="10.27380026 0.0 0.0 0.0 10.27380026 0.0 0.0 0.0 10.27380026" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.01622621 stress="-0.07505306399362983 -0.0136223690114153 -0.014732991071991558 -0.0136223690114153 -0.04872359001907114 0.011604508160103093 -0.014732991071991558 0.011604508160103093 -0.06449621617147493" free_energy=-2711.01622621 pbc="T T T" config_type=wetmd 
Hf       8.99424005       9.52699001       7.16188003      -4.46755008       7.24585454      -3.97384754
Hf       9.93497002       3.89478001       7.71845001      -1.82331634      -6.54428429      -3.06300518
Hf       6.46518004       7.81060004       8.02770003       1.95827688       3.35910924      -1.68531758
Hf       9.59854005       6.76614003       2.24103001       0.70770185       3.56619619       3.20434855
Hf      10.15479996       0.80068903       2.92492998       0.97225940      -3.97190368       0.01551083
Hf       6.25794999       1.41580005       1.57349004       1.23792708      -1.67808968       1.49574763
Hf       4.44107002       3.07535002       4.38620998      -0.21508357       3.15316806       2.08008433
Hf       8.83247999       6.60876996       5.76333000      -5.17424662       1.81246299      -2.43290315
Hf       3.80552000      10.06190005       3.11494001      -1.08413118      -3.46844959      -1.70357588
Hf       9.99957003       3.85880003       2.94791997      -0.48946704       0.22168380       3.96562926
Hf       5.95045001       4.40682005       6.88263999      -3.58092770       0.74084758       2.12098961
Hf       5.80255999       7.53846002       1.16271998      -5.06391319      -1.87412311      -3.09689883
Hf       1.90076000       8.35323001       0.89879304      -3.76911517       3.02537015       0.18720348
Hf       8.47784001       8.99460004       0.43315801       5.91860911       2.05479983       0.40766798
Hf       7.17012003       8.95346005       3.68945996       3.11949520      -0.45163605       2.42524546
Hf       3.08860004       5.70006003       2.53697998       1.98195283       5.36626351       2.30377590
Hf       1.23453004       4.59720004       0.22429976       0.01903149       1.57874674      -3.96388788
Hf       8.04228995       4.70447999       0.14999974       0.74894467      -2.87335751      -4.94980973
Hf       1.01440000       8.66479996       4.68219005      -0.57753864      -1.00094384      -0.97630696
Hf       7.52437998       1.79564998       4.94826001       2.63308375      -1.71980522       1.96735419
Hf       3.75530998       2.45839003       8.82880998      -0.93014136      -2.92062146      -5.57352357
Hf       0.35489970       1.12124003       9.54308002      -0.55139812      -0.64105183       0.03343318
Hf       4.50986000       0.40399973       6.05536996       2.40398016      -0.52970768       4.62898605
Hf       1.54078001       2.08848997       5.89349997      -0.66797753      -4.30738810       1.92224250
Hf       4.95462000       4.16895003       0.48770603       3.31371448       3.06044701       3.48005279
Hf       4.31769000       7.43586996       5.19876998      -0.68435951      -0.64458685       2.55636757
Hf       6.49107002       5.19530001       3.83053999     -10.11340009       5.60566094       1.13512265
Hf       2.33373996       2.17185004       1.42095000       1.01391210      -4.73216110       1.51459205
Hf       3.60093001       7.46619996       8.69118996      -4.21844241      -1.71690367      -5.56770049
Hf       7.05298997       1.55371000       8.99509000      -1.00289742      -0.29143096      -6.05362067
Hf       1.77987004       5.21572001       5.65920996      -0.60664244       3.45725075       2.08836966
Hf       0.20549974       7.12567999       8.39276996       3.96677056       0.83050881       0.79229114
O        4.16528002       1.63891001       2.23473998       1.69876141      -0.14346212      -1.26171176
O        8.69852001       2.76415004       9.05906999       1.78210944      -0.63882023       2.47509754
O        4.58160996       4.45355002       2.52145996       1.41173420      -3.31208352       1.60312338
O        7.40331002       0.20212397       0.02349978      -1.31331065       2.99968420       4.18835854
O        2.98702996       4.62822003       4.41122997       1.27905807      -2.69999592      -1.49448235
O        7.87004004       8.35201996       6.19954004      -2.59643053       0.32147574       1.64830108
O        4.05928995       3.42147004       6.63383998      -1.09773275       0.07631318      -1.08399553
O        2.83317004       0.87440396       6.64879001      -0.45160009      -0.11214790       2.69106684
O        8.93929997       2.25327001       3.40777003       0.71093829       2.07245547       0.94287629
O       10.20030005       8.24310998       6.42115003       4.06026755      -0.72135597      -1.43322907
O        8.70610998      10.19130000       4.65937996      -1.10355349       0.22630881       1.11747822
O        5.32955998       9.45784004       4.63252003       0.01701338      -0.32058516      -1.88460904
O        2.09680003       6.93845005       4.38975003       0.17462473      -1.54714083      -1.44713278
O        8.05036002       4.83971001       3.41655998      12.65439965      -2.88712494      -4.57596834
O        1.15796999       2.89998005       9.32775997      -0.65600156       5.11102803       0.04461722
O        1.82060997      10.22580004       2.45239003       4.06485297       3.09193986       0.63766040
O        8.87102996      10.05630000       2.15595996      -5.93286418      -3.29777843       0.18888394
O        7.48350998       4.50516004       8.11339996       0.51322542       0.07771527       3.49858250
O       10.15989998       7.32187002       0.09129977      -2.16158831       1.22068601       1.81909532
O        0.36489970       1.44488004       7.61363002      -0.20759641       0.20169268      -3.88807413
O        0.39929977       2.14698005       1.34572996      -1.40363515       2.65875827       2.18520000
O        5.21649003       1.39443003       7.99248000      -2.02308473      -0.53289095       1.75361814
O        3.11052998       3.48823001       0.34769972       0.07720603       3.03046090      -1.20159416
O        1.84141997       4.24431997       2.38102996      -3.27988902      -4.57942202      -2.41718414
O       10.24479999       5.82008997       6.77949997       3.07035607      -3.70120872      -1.07824058
O        8.63627999       6.95389999       7.85765004      -2.72454170       1.31905605       1.24288322
O       10.03349998       5.03609997       9.02843002       0.17480260       4.39242308       6.60093353
O        7.83201002       1.43387002       7.14767003       2.16773487       0.24625004      -2.64156225
O        5.67195996       9.30545000       1.82284000       1.23469129       4.30180011       2.66192212
O        6.52367998       5.42720999       0.95923802       1.69584951       0.94791095       0.15144573
O        9.77838004       9.60100001       8.81213005      -0.33660105      -1.77696701       3.93853318
O        6.35246001       3.06162001       3.93174997      -0.65545659       2.05263605      -1.68254741
O        2.87444000       9.09131996       4.72743001       3.15018752       1.49980920      -0.02509642
O        0.79954402       0.49359970       4.86655997      -0.13170331       0.14338406      -1.27136749
O        1.88738998       6.28365997       0.93713805       0.23487701       1.41586396       2.95567973
O        0.53726797       3.62093001       5.07723997      -2.14119838      -0.62357541      -3.61693609
O        3.56123995       1.35748997       4.35347005      -0.75062690       0.53270706       2.50395246
O        7.37769004       7.73056005       9.84156998      -2.74829335      -2.31170724       0.56651893
O        4.68970996       8.67385004       6.98004003       0.40742991       0.36488962       0.06691430
O        5.08762000       5.37902997       5.16669004      -1.17943353      -2.38291976       3.36781893
O        1.91721000       8.67410001       9.08987998       1.40713926      -1.35053867       1.60941089
O        4.66056997       6.84164003       3.37324995       1.48096624       0.29802780      -1.87204032
O        7.30962005       3.09696003       1.05476001      -0.59931878      -0.93528723      -0.22271834
O        5.85728996       2.07769004       6.00472002      -1.19417563      -0.57766157      -3.71422839
O        0.02739971       5.59982000       3.72873998       1.41052358       0.43951354       0.33786341
O        2.11994002       6.11999997       8.84366004      -1.57090387      -2.76120143       1.54443532
O        5.24652004       2.15081002       0.01269975       0.31061271      -1.95919880       0.72351645
O        5.21347004       6.25794999       7.58447000       0.64593447       0.88638502       1.10244548
O        1.55654998       3.63816000       7.02525996       0.84653027       2.48709942       2.43204709
O        6.98641996       0.82370296       3.34603003      -3.54345675      -1.10332340      -1.07209776
O        4.85252997       8.42590996       9.67781002       2.95734429      -0.43984373       1.30037733
O        6.97181997       9.86392001       8.24988000       0.86785083      -3.43851516      -1.83082477
O        6.76322997       7.16510005       4.89987996      -2.21883981      -0.48402350      -3.78097779
O        9.02246002       7.52333996       3.91643995      -0.65674544       1.95185095       2.57133434
O        3.52919001       8.28969005       1.92724000      -1.24400202       0.68026583      -0.79614657
O        4.39217002       6.07299004       0.76640105      -2.35657646       0.67975799      -1.34690336
O        4.93252003       3.98436005       8.92465005       0.59737473       2.07312675      -2.96112721
O        7.52972996       7.53968999       2.05130004       2.75696264       0.77646321       0.34422494
O        9.69498000       5.01172004       1.33851005      -0.27323605      -2.43487011      -2.67839455
O        0.24779975      10.14870000       0.83478100       0.41468572      -1.60001780      -2.70743527
O        0.52026401       8.38078999       2.59998005       0.80400373      -2.40311743      -0.28123177
O        7.44693998       5.03674003       5.85545003       2.31436078      -0.72161910      -2.23798381
O        2.58193001       7.08928002       6.70727002       1.48849907      -0.95158054      -0.90901077
O        2.34035002       1.20343002       9.97387002       2.69437706      -1.53968004       1.31401806
96
Lattice="10.3998607 0.0 0.0 0.0 10.3998607 0.0 0.0 0.0 10.3998607" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2718.30083098 stress="-0.02620945250657349 -0.0019380337533882956 -0.004055663305557081 -0.0019380337533882956 -0.036571007122013305 -0.024030520449596617 -0.004055663305557081 -0.024030520449596617 -0.0008968812872094557" free_energy=-2718.30083098 pbc="T T T" config_type=wetmd 
Hf       9.68061996       9.86947997       6.32789997       1.08737749       2.67271969      -3.91061713
Hf       9.54265000       3.45625996       7.59782998       0.13138614      -0.17998097       0.76459440
Hf       7.02813996       8.20760002       8.06205001      -4.73238306      -0.66348746       2.24643713
Hf       9.83955999       6.87772001       2.69129998      -0.27331897       0.25955654      -1.33354687
Hf      10.21830004       0.43030100       2.86341996      -0.16556885      -2.20738533       1.81505453
Hf       6.98249996       1.43413996       1.51132003      -1.50498607       0.25952345      -0.12712123
Hf       4.32104998       2.78416002       4.53395998       0.84789272       2.53975406      -0.41840845
Hf       8.78326995       6.68968003       6.05736995       2.51130711      -1.55129610       0.10741251
Hf       4.27456998      10.17159998       2.87944999       1.38552067      -2.79397092       0.71332127
Hf      10.15390004       3.55318999       2.99869001      -2.82517702       3.91937812       2.43806317
Hf       6.18780001       4.61837004       6.94096001      -4.41990892      -0.70600057       1.53619074
Hf       5.17838995       7.81461996       0.69686305       3.97618313       0.93875638      -2.38826114
Hf       1.73771002       9.08773004       0.92043198      -0.32096196      -3.95817775       0.41209276
Hf       8.44572001       9.42173997       0.29583933      -3.44985901      -3.66905041      -2.75855620
Hf       7.26533998       9.12114999       3.90966997      -1.57995613      -1.45682230       0.13210256
Hf       2.50216000       5.56103005       2.83322001       2.37872636      -0.86621775       1.38167146
Hf       1.01361005       5.06267996       0.11103931       4.65875898       1.46723296      -5.76048942
Hf       8.15889996       4.60664003       0.29103927      -1.46878447      -0.74199036       1.83804413
Hf       1.34895002       8.22205998       4.71210003      -2.28205847      12.42693934       2.56648114
Hf       7.39960000       2.18524005       4.66285003      -0.75077932      -2.00378024       0.83210618
Hf       3.17485003       2.37826001       8.64271001       2.43481415       0.64968522      -6.88251788
Hf       0.41060896       0.75033601       9.14613004       2.59744166      -0.34999982      -1.89534196
Hf       4.22345997      10.38709997       6.52745998      -1.36157815      -2.92701330      -0.89464929
Hf       1.74224998       1.93615995       5.91447004      -5.32280301      -5.08981085       1.16263028
Hf       4.82725997       4.27991000       0.17313927       1.33375516       0.82542705       1.42298511
Hf       4.34095001       7.34861999       5.47644996      -0.65998322       1.75263705      -0.79871860
Hf       6.36075001       5.41119000       3.57993999       0.14598829      -1.44054401      -5.36059114
Hf       2.62534000       2.23877000       1.47989997      -0.17503783       1.71700233       2.11095754
Hf       3.37153999       6.73641003       8.46246004       1.07587353       3.98829598      -2.57053760
Hf       6.68041001       1.71114004       8.75218997      -1.24870014      -1.94966825      -1.42218417
Hf       1.60759996       4.91418003       5.83225998       1.98468363       1.20910689       1.82073340
Hf       0.30663927       7.66389998       8.59706003       0.62792684      -1.83530864       1.08439947
O        4.15629996       1.80592000       2.88298002      -0.97523695      -0.66601391      -3.02450050
O        8.02488996       1.05171004       9.98452001       0.67979728      -0.33077771       5.45269941
O        3.79875005       4.17813998       1.97937002      -0.91481452      -2.37032166      -3.34093298
O        5.77642999      10.05719995       1.13204002       0.62836760      -0.07708331       1.12683258
O        2.87313998       4.20462000       4.46408997      -0.45476723       0.19699962      -2.57276033
O        8.22178002       8.55564997       6.33665998      -1.97546735       0.98209418      -1.17278840
O        3.24234003       2.84116998       6.37031996       2.26471373       3.57339788       2.25896544
O        2.32192001       0.70503100       7.83026998      -0.96316303       1.17729253      -1.19872225
O        8.98396002       1.95940999       3.46067002       1.12853952       0.44990322      -1.25692685
O        0.53353927       7.51683004       6.65007996      -0.47590341       2.26422653      -2.57403499
O        8.54795002       0.43003934       5.06933004      -2.23779973      -1.29981324      -0.61360361
O        5.64951997       9.26683997       5.81426000       0.92812020      -1.02574648       1.04740899
O        2.24450002       6.83323003       4.72146999       8.97788368     -11.21090566      -0.28969075
O        8.50140003       4.90639002       3.44468003       0.46360555       0.49859690       0.23927368
O        9.82911998       2.25051998       9.17487005       0.38992664       2.04623747       0.67780216
O        2.45623005       0.11323930       2.36526996      -2.40768230       2.02908237      -2.77187531
O        8.26393003      10.16540000       2.00398005       1.67944407       1.77149397       3.19850766
O        7.35799005       3.37178002       9.40364005       1.15928121       4.49080062       0.25829841
O        9.97595000       8.13474005       0.17483934       0.54266510      -3.83008632      -1.32531204
O       10.17019995       1.46635997       6.92042995       0.46350288      -0.86626135       0.26598087
O        0.72900798       2.00914004       2.28451005       1.35726802      -3.28397446      -0.75887877
O        4.80526999       1.44089997       7.56605996       1.45543100      -0.05626688       4.87066874
O        2.75057003       3.65846996      10.06639998       1.06933598       2.60800800       1.19055206
O        1.21203003       3.95260995       1.65320002       4.44676916      -0.78945922       1.45074192
O       10.23010003       5.31572999       6.41188997      -2.10558262      -1.92752834       0.14813620
O        8.78620001       7.28195001       8.15747997      -0.26940044      -1.67382586       0.21944986
O        9.80010001       4.66288997       9.63954997      -0.76345452      -1.16770674      -5.10703262
O        7.66235997       2.32018999       7.10428004       0.58827813       1.52515396      -1.60790180
O        5.42892998       8.41085001       3.54435001       3.11373690       1.04200075      -2.40224572
O        6.36211998       5.29455005       1.28715998      -0.55467362      -0.64540742      -1.50150798
O        0.11463933       9.49173998       7.97198004      -0.31411119       2.75701933       3.86112328
O        6.19584004       3.28346004       3.18159995       1.17559901      -0.98823604       2.23543216
O        3.45107001       8.96516996       4.35996002      -1.83383958      -0.22364700      -0.02103072
O        0.78212600      10.28020001       4.85327003      -1.13362539       1.75366063       1.04569359
O        1.64017004       6.93389996       1.49385003       0.25087865      -1.18871803       0.26660199
O        0.57098199       3.07306004       4.86001995      -0.43322866       0.93783018      -0.80813455
O        3.32976999       0.97336196       5.04007004      -0.53552594      -0.59382701      -0.80003189
O        7.04326000       7.61990004      10.26359996       1.11268998       1.55004903      -0.35854459
O        3.18704002       8.36175996       6.77665001       1.54143042      -0.17431021      -0.28985317
O        5.40036999       4.77043004       5.10689996       0.30663340      -1.40006937       1.84823805
O        2.17830001       8.27601997       9.28274001      -0.98930194       0.65688380       1.98909835
O        4.38048997       6.02876004       3.09442000       0.96608693       2.66266379       1.34096017
O        8.18213003       3.06360001       1.45101997       1.58575715       1.05917844      -0.84187359
O        5.66734003       1.80217002       5.44795996       1.32223378       0.02063341       0.51531772
O        0.68192199       5.46761996       3.94907005      -1.13488920      -1.13941768      -2.88640861
O        1.41257002       5.98555995       8.43214996       1.53822525      -0.68102160       2.72530941
O        5.55125002       2.15950996       0.11763927      -1.65505982       1.33616161       0.74264222
O        5.59277999       6.33737996       7.50293998       1.97004974       1.75039936      -1.04588153
O        1.21597002       3.46416001       7.50946995       0.68263666      -0.50788438      -0.35653132
O        6.62807000       0.64887996       3.45643000      -1.02697255      -0.28144530      -0.12811611
O        5.07741001       8.28187998       8.79645999      -1.12488164       0.44834216       1.40127434
O        7.27060002       9.92927002       8.78010996       0.02301344      -1.11643461      -2.03522776
O        7.08259997       6.82739998       4.63096999       1.36639751       1.49391785       2.75303065
O        9.88935005       7.83729998       4.52466999      -4.55787474      -1.71122281      -0.68078017
O        3.66133003       8.89660004       1.05613997      -0.61029956       0.29007824       1.21270195
O        4.23403996       6.33995996      10.19519997      -0.51473441      -3.44548249       0.98922168
O        5.01153999       3.91474000       8.39443996      -1.39658590      -0.80381695       2.54940051
O        8.18661996       7.74492997       2.33016003      -0.31762622       0.61052560       1.14399018
O       10.07769995       5.37993000       1.24232004      -7.28139172       2.73773969       6.10081700
O       10.31750004      10.10770001       0.55691400       3.09957247       6.50142177       0.09544219
O        0.74078395       8.92818005       2.81396997      -1.12763500      -1.71129535      -2.06913393
O        7.97335002       5.05504001       7.06809997       2.10192513      -0.29684442      -0.40678335
O        3.51483998       5.76765001       6.71890998      -2.48243875      -0.22919570      -1.37588220
O        2.34983001       1.44738002      10.09520000      -2.44761953      -3.74325543       2.53757825
96
Lattice="10.48106004 0.0 0.0 0.0 10.48106004 0.0 0.0 0.0 10.48106004" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2717.0429957 stress="-0.0044751148075172316 -0.01314551405667347 -0.003529383188213353 -0.01314551405667347 0.007682933485731214 0.01929865470422423 -0.003529383188213353 0.01929865470422423 0.016222322366071067" free_energy=-2717.0429957 pbc="T T T" config_type=wetmd 
Hf       9.50110996       9.93745001       6.62074005       1.75888466      -3.02124295       3.57092052
Hf       9.36287997       3.30192999       7.33540999       8.29564214       4.04416977       4.87557881
Hf       6.46134995       8.47753005       8.03443004       3.24166912      -1.69351318      -4.20229374
Hf       9.91477004       7.23915005       2.07936004       0.73283336       0.42884095       4.54132762
Hf       0.20193995       0.29943697       2.92932003      -1.00303691      -0.50057837      -3.27083217
Hf       6.23400004       1.76395004       1.90464999       7.21687657      -1.33338178      -0.94393178
Hf       4.51420996       2.59685996       4.49577000       0.26085585      -4.10317576       5.08180871
Hf       8.90646995       6.46945999       6.22201998      -3.34042987       0.97296272      -3.28489242
Hf       4.17295995       9.77414996       2.94595001      -0.92688188       1.26717346      -1.43238745
Hf       9.77623003       3.86658002       2.72018997       1.04096619       1.04866635       2.93499183
Hf       5.95702000       4.71963999       7.44530998       0.11828791       1.67274179      -4.31240788
Hf       5.55201004       8.07139998       0.57795395      -4.37104406       0.31520550       1.51170017
Hf       1.71413000       8.85223005       0.83503905      -0.31623512       0.77432430       3.96308281
Hf       8.15684997       9.71385997       0.34933991       4.42203467      -2.21960111       0.40135406
Hf       7.66490004       8.96908999       3.99313997       0.57053821      -1.12412036       0.79363508
Hf       2.75550003       5.17736004       2.73188002      -2.17194383       5.20626215       0.00800282
Hf       1.18706002       4.93287999      10.11490002       0.51804900       0.25047089      -2.28386297
Hf       8.15898004       4.59160001       0.10343999       3.71144886       0.54969580       0.48232759
Hf       1.48933998       8.26278005       5.09004003      -4.76158008      -2.09914514      -2.40430183
Hf       7.64969003       1.86613000       5.08712000      -3.01809794      -1.16264211      -3.24669723
Hf       3.15146002       2.68715000       8.15474998      -1.55100762       3.04751597       0.67173594
Hf       0.70537995       0.88854497       9.35811004      -2.53096756      -0.85126764       0.74862859
Hf       3.98097995      10.31390002       6.68023002      -2.53946446      -0.82189964      -4.73059003
Hf       1.30001000       1.56868998       5.52729004       0.79554722       1.91712349       1.19974383
Hf       5.04582997       4.37409999      10.47360004      -1.26584500       0.39481203      -1.55601888
Hf       4.49291003       7.01163003       4.85259004       4.70313534      -0.71205711       1.88717060
Hf       6.74656999       5.24858000       3.21194999       0.94352899       1.74375763       2.10458753
Hf       2.58225995       2.37115002       1.68292002       1.78776086      -2.60004338       0.73547651
Hf       3.42620004       7.61353005       8.61701001      -1.84120234      -2.71359944       0.60213385
Hf       6.53488004       1.49998003       8.85304002       0.75060086       0.20461187       1.56072547
Hf       1.69521000       4.96351005       6.21380995       1.08449039      -1.94485403       1.80202349
Hf       0.03929727       7.66369995       8.47683998      -3.47096809       2.68956325       0.27543230
O        4.57514999       1.43406003       2.49826002      -6.21152164      -0.64092839       3.09321773
O        7.41086995       0.83699398       0.17245096      -0.56005327       5.14320722      -0.53556888
O        3.95135995       3.98640002       1.68146001       1.24472973      -0.44504376      -2.85550881
O        5.87278005      10.02609997       1.28684998      -0.78871538      -2.29457315       0.88089992
O        3.23605003       3.70943004       3.83349005      -4.28422616       0.16083602      -0.91255982
O        7.89489998       8.26120999       6.07038996      -0.40272586       1.82444870       0.18506460
O        2.87374997       2.86888005       6.13483003      -0.89522291      -0.38513987       0.43174288
O        1.99060003       0.83927204       7.45089995       0.13663770       0.26610281       0.28331398
O        9.13742001       1.76391996       3.50594005       4.22556540       2.11026919       0.90668228
O        0.12486097       8.30318003       6.53325998       0.82288679       3.49556688       4.17768982
O        8.24960001       0.08415547       5.50119000      -3.21578344       0.10130521      -3.92399960
O        5.33461001       9.10916998       6.30548003       1.26858519      -2.41271092       2.52414517
O        2.74724997       6.09532996       4.70757000      -2.52656184      -1.29850879       1.74878067
O        8.69841001       4.80406996       4.06287004      -0.99841669      -2.85561548      -1.79122438
O        9.69430000       2.03077005       9.33442002       0.59167648       0.45640334      -1.27865206
O        2.55638997       0.20703993       1.99843001      -2.31381088      -0.18404399      -0.13049955
O        9.01077998       9.36935004       2.29772999      -0.23686012      -0.32264397       1.03306394
O        6.96931998       4.34016996       9.29331005      -3.57743580      -1.11951125      -4.34255423
O       10.34310005       8.35035004       0.21243998      -1.19900817      -4.22650010       3.00014952
O        9.99490005       1.38767998       6.54878002       2.35593683      -0.68027350      -0.27619021
O        1.19264003       2.17154997       3.10887002      -1.73022731      -1.67414355       2.12276817
O        4.74845997       1.01746997       7.81692005       1.83123985       2.52666744       3.63347778
O        3.11864004       4.34513998       9.59090005      -0.35478834      -0.47717982       2.08544391
O        1.24238996       3.82419996       1.36156003      -0.85030651       0.88870129       0.64631457
O        0.28133995       6.20400995       6.72024995       2.36437790      -3.10544904      -0.45418877
O        8.71662001       7.12743998       8.04219000      -1.11574732       0.12463690       1.33366639
O        9.84895003       4.73451995       8.94734001      -1.10794175      -0.06472377       2.61397739
O        7.93645005       2.25916000       7.29306997      -8.54787269      -5.76469020       0.43225559
O        5.66683005       8.75377003       3.78686003       0.59309669      -0.87305037      -0.49524910
O        6.57596003       5.37622002       1.00600002      -1.37486800       1.20178092       2.60303747
O       10.04790005       9.49859000       8.91638996      -0.74507508       4.74032933      -3.71713472
O        6.11877996       3.06631000       3.73020004       5.27140914       1.95915812      -4.28902059
O        3.20578000       8.32269000       4.32824000       3.07888190       3.78170767      -2.47916072
O        0.59678097      10.03230004       4.80891001      -0.32306151       3.94622703       0.95435777
O        1.89860001       6.33920997       1.15861002      -0.24064285      -0.03008209      -1.06088434
O        0.11438903       3.60273002       5.76267998       2.38014873      -0.12074275      -1.71080061
O        3.14451998       0.49875801       4.81912999       0.14064188       0.53101870       1.12228461
O        7.30339999       7.88443003       0.14853999       3.92979434       0.90794778      -1.45963778
O        2.77832002       8.32039999       6.89223000       0.96747897       0.65418404       0.17420197
O        5.32398001       3.91039001       5.69958001       0.50535738       0.49322070       2.58395042
O        2.07163004       8.92779000       9.50539996       2.57475627       0.68844651      -3.62820641
O        4.72020995       6.01475995       3.22318998      -0.77433520      -0.50489298      -2.42695004
O        7.68650003       3.27443000       1.40698002       2.86703006      -0.19633502       2.05108896
O        5.78607999       0.97111895       5.22615001       0.14382097       1.63263851       0.89420773
O        0.46658000       5.70533003       3.36452005       0.55321911      -2.10612540      -1.56519316
O        1.45262000       6.68912005       8.96877996       6.31741044      -4.43425457       1.97380926
O        5.58576995       2.28619998       0.09823992      -1.39450459       1.47565699      -2.27592918
O        6.24417002       6.64398001       7.39562997      -1.30591594       1.04661708       0.92345219
O        1.30398997       3.79452000       8.04618999       1.89908530      -0.88839517      -0.54523919
O        7.35337998       0.74457702       3.13715997      -2.21758365      -2.49221787       1.11762006
O        5.03604999       9.02435997       9.25136999      -1.89005096      -1.06425207      -0.49432101
O        7.51700002      10.07740004       8.77159999      -0.96043950      -0.06758659      -2.52132813
O        6.50041003       6.32065000       4.81725000      -0.83096485      -0.54765061       0.59405691
O        9.76712995       7.78672003       4.64866005       0.29784149      -0.35617139      -2.86765374
O        3.59503001       8.46511996       1.27178000       2.53805078      -0.04958807       1.91947610
O        5.07108000       6.54225001       9.88135999      -2.75014103      -0.69878371      -0.85948059
O        5.00774002       3.41279005       8.48651002      -0.45385205      -2.37979197       0.68099571
O        8.05215005       6.95064996       3.13908000      -0.63350723       1.71509892      -3.30135152
O        9.56677998       5.59636997       1.04545000       0.97052459      -0.89431043       1.02496255
O        0.10224002       0.26733998       0.69230200       0.93730044      -0.10169575       2.15196450
O        1.22039000       8.56640001       2.88132002      -2.30914442       0.15896769      -0.91468020
O        7.97546003       4.54023998       6.83911000      -0.04030344       2.74314916      -1.61420383
O        3.67136996       5.38746997       7.43931000      -0.96195317       2.13906166      -1.66159518
O        2.15727005       1.91108997      10.37090001       0.47163977      -0.78252536      -3.59732591
96
Lattice="10.50489447 0.0 0.0 0.0 10.50489447 0.0 0.0 0.0 10.50489447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2715.48297226 stress="-0.019376335952586136 -0.019681795833629483 -0.009853334055091463 -0.019681795833629483 -0.019835621489802734 0.02403985965715073 -0.009853334055091463 0.02403985965715073 -0.024819337577241973" free_energy=-2715.48297226 pbc="T T T" config_type=wetmd 
Hf       9.35306998       9.85755997       6.79677996       0.29888480       4.86085266       0.24267193
Hf       9.45809003       3.41526998       7.54933999       0.83203857       0.03529631      -4.01638663
Hf       6.63875998       8.58678005       7.85234002      -2.74432863      -2.82240440       1.92092082
Hf       9.84338005       7.18071001       2.07768996      -1.14163990      -3.59064102       0.90062820
Hf       0.18500558       0.22850551       2.80723997       0.48972842      -0.07099578       1.11003688
Hf       6.21753998       1.84627995       1.77089998       3.50937395      -1.25332891       4.22740677
Hf       4.54894002       2.45754001       4.69283995      -3.58656159       2.45315174       1.22642386
Hf       8.75421000       6.53282001       6.15507000      -0.38281260      -1.93205469      -0.47282006
Hf       4.13773002       9.77484002       2.90446003      -2.16973797       4.14259629       2.68734909
Hf       9.72574004       3.85857002       2.79834999       1.25217491       2.19384890      -0.32794888
Hf       5.98957999       4.68000003       7.35990996       1.29813949       3.47889045      -1.59416851
Hf       5.65634005       8.00669001       0.56592902      -1.77526893      -0.28153661       0.95079064
Hf       1.76072000       8.69090005       0.89644599       2.07507406      -1.23302136      -0.10595356
Hf       8.38889998       9.86689000       0.39144598       3.97481956       3.49085183      -0.04907080
Hf       7.76641996       8.79085002       3.99043995      -1.18858628       1.14532892      -2.86510650
Hf       2.83721999       5.25342997       2.54226997      -2.71429259      -1.33121635      -1.02826391
Hf       1.37598003       5.01266997       9.86369998      -0.88776387       0.24041537       5.44465756
Hf       8.17223002       4.56681998      10.45220003       0.68634588      -0.32787575       3.45780169
Hf       1.25019001       8.21984997       5.26198999       1.76948546       1.59033273      -0.97756390
Hf       7.64655996       1.78943997       5.08219998      -0.75865089      -1.12247754      -2.10982214
Hf       3.12525999       2.73377998       8.21230998       0.49392368      -4.16572547      -1.11874605
Hf       0.66772996       0.97151197       9.48036997       0.79710951       1.26296786      -4.93881687
Hf       3.90127998      10.32110000       6.67554004      -1.85249186       7.22478257       0.96131502
Hf       1.21386997       1.40046999       5.35954001       1.36495892       3.22564835       4.38720371
Hf       4.99743000       4.47168997      10.33890001       3.30070330       0.94030695       1.47757264
Hf       4.66777002       7.00752002       4.63694005      -1.32556150       2.01605301       0.19186770
Hf       6.83076004       5.29646999       3.27950000       2.55555177      -1.89443505      -3.22239101
Hf       2.54745004       2.19742002       1.68794997       1.98518167      -1.22640961       0.76928267
Hf       3.20790998       7.66526003       8.61705001       8.09411395       2.23199117      -3.25537749
Hf       6.42160995       1.36247998       8.88961998       0.82620039       1.43427834      -1.45080288
Hf       1.82748995       4.98411998       6.38860000       0.33423250       0.24537141      -2.92585480
Hf      10.34730004       7.73547002       8.48501000       2.95401185       0.40958458       4.31742871
O        4.06465997       1.61364003       2.97502004       3.12805636      -1.58633519      -2.97700597
O        7.58793004       1.18085004       0.26100555      -1.06660724      -1.38855603      -0.05829420
O        4.01318998       3.70620997       1.48037998      -0.00895203       0.65274057       1.10337226
O        5.61312995       9.77165000       1.81254002       3.75271448       1.16260669      -4.16461710
O        3.05046000       3.86936999       3.83772001       0.24643849       0.52225841       1.64273310
O        7.95229997       8.43126003       6.36475000      -0.71469978      -2.71896543      -1.36821940
O        2.99207001       2.57656005       6.25258000       0.03913707       0.94220366      -1.62074890
O        1.78023999       0.69131702       7.86210001       1.02163357       2.02558040      -1.40787471
O        9.69048005       2.30744997       3.87133000      -1.78336151      -4.11984607       1.34115384
O        0.69420555       9.06765998       7.05702003      -4.19838327      -3.37149643       0.26461411
O        8.12805001      10.29930003       5.07487996       1.96998120       2.37080994       2.74688487
O        5.41275003       9.35604003       6.67815996       3.93268031      -2.55116646      -0.91139685
O        2.14952002       6.53679002       4.97695995       0.99756825      -1.53712844      -0.95905240
O        8.58206997       4.76880000       4.13724995      -0.20297893       1.65544774       0.69107865
O        9.68917996       2.35312000       8.94340998       1.68900714      -4.11568642       4.88115698
O        2.11828003       0.07920554       2.31817998       2.10689983      -1.25989420      -2.65674119
O        8.78841005       9.12871999       2.26536999       1.35051425       1.85386798       0.10738963
O        6.96213005       4.22745002       8.98866002      -0.29833029      -0.23500200       0.65910466
O       10.28429998       7.79148002       0.28610553       0.60222223       1.79107942      -2.96882805
O        9.94014000       1.13607997       6.58907005      -0.72812063       0.97528164      -1.05383897
O        1.41013995       1.82647003       3.56877002       0.31665720       0.54904423      -3.02427347
O        4.66055999       1.14035000       8.13034995      -0.20158692      -1.61489317       0.19188888
O        3.26534003       4.56458002       9.95365003      -4.57444896       0.68563200      -1.29577108
O        1.37134002       3.56600997       1.49840995      -2.23387239       1.72143483      -1.57241425
O        0.26010549       6.30100998       6.86686999      -1.00669908       0.73023635       0.09702275
O        8.60327998       7.06396996       8.25370998      -0.05404079       1.02335077      -0.90244934
O        9.80490997       4.71403000       9.23851999       1.70385742       1.03221011      -1.01755186
O        7.48159004       1.86251002       7.22263998       0.55254948       1.96674639      -0.02407350
O        5.82010001       8.37769998       3.78714997      -1.05520346      -0.05314386       1.63637811
O        6.51725996       5.42544005       1.08386003      -0.84964427      -0.26950238      -1.48292867
O        9.90969997      10.06089996       8.89637999      -1.20645211      -3.62763866       0.50680310
O        6.82974002       3.03848999       3.44771004      -3.75191665      -0.18753139       0.67278608
O        3.22371995       8.64494996       4.07379997      -1.09567627      -4.48595050       3.45002201
O        0.59482704      10.17140000       4.77052995      -1.05779883      -1.75906309      -1.08553023
O        1.81389000       6.28565004       1.05028996       0.66388923       0.89304975       0.54372203
O        0.46254805       3.36679000       6.07837996      -0.41278004       1.44712225       1.15653259
O        3.21245997       0.38333999       4.98128996      -0.32954545       1.72838232      -0.17013707
O        7.64782002       8.27703998       0.23750558      -3.41742985      -3.60900741      -1.81389636
O        2.82881996       8.90843005       6.89707996      -0.95165458      -5.72044791       0.42850748
O        5.78442003       3.54372005       5.93402002      -0.71721945       0.42459660      -2.73682876
O        2.34856003       9.28915001       9.60978996      -0.64858830      -0.08600815       0.98817918
O        4.67246004       6.06938000       2.81084997       0.07861602       0.74056711       2.87354846
O        8.15567000       3.54395000       1.67187003      -1.49038968      -3.09448794      -2.68940244
O        5.75093000       1.26610997       5.32310000       1.95227121      -3.70821853       0.37689107
O        0.54023101       5.28702998       2.87746004       0.79467411       2.76533741       2.41747635
O        1.81873003       6.91239001       9.36638000      -6.94087544      -2.86014091      -0.49433940
O        5.63933998       2.57448995       0.05880556       0.05222205      -1.49859928      -1.09906234
O        5.58820005       6.69754002       7.34201004       1.88443430       1.02363448       0.02364296
O        1.81878003       4.14749002       8.21550998      -2.80404330       1.28303610      -2.61743933
O        7.29720005       0.51117804       3.11004996      -0.54480087       1.61723154      -0.94023823
O        5.29311000       9.12190999       9.58055000       0.68050630      -0.20087171      -1.65941214
O        7.57757001      10.22140004       8.45047999      -0.36193245      -0.94377905       0.23467537
O        6.41183998       6.06392995       5.00353996      -0.22260343       1.15186703       0.43932044
O        9.73139997       7.87547001       4.73900003      -0.31348481      -1.19251940       0.20205445
O        3.70547998       8.44094995       1.59384997      -1.99584250      -1.84969157      -2.75893486
O        4.71516002       6.65538997       9.81318005      -0.15816953       0.22335335       1.06256631
O        4.83462997       3.44711000       8.31925001       1.69049909       2.62867403       1.39411788
O        7.83746005       6.96523004       2.62836998       0.13952213       0.13122675       2.14304582
O        9.29596001       5.40111996       1.20152998       2.35494498       3.33412549       0.20040492
O        0.32890551       0.33920556       0.75132497      -1.85530739      -0.92282335       2.18362248
O        0.62387098       8.70104998       2.53694998       0.61092992      -0.56122977       1.41221548
O        8.17538002       4.77954000       6.86877999      -0.76068641       0.98192641      -0.74491624
O        3.25029996       6.08879998       7.19200004      -0.93489389      -0.46358262       0.27859325
O        2.32958998       2.16791997       9.79801004      -1.72776186      -1.81188131       6.11044788
96
Lattice="10.56130217 0.0 0.0 0.0 10.56130217 0.0 0.0 0.0 10.56130217" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.24666654 stress="0.04231764493364402 -0.02195388830005327 -0.004170646202953258 -0.02195388830005327 -0.018967416909894785 0.00110532153384921 -0.004170646202953258 0.00110532153384921 -0.002077481075924086" free_energy=-2711.24666654 pbc="T T T" config_type=wetmd 
Hf       8.91958999      10.52729995       7.12942002      -1.53519443      -6.01047020       1.33524897
Hf       9.70395002       3.43582996       7.74028003      -0.75378287       1.74867364       0.21275813
Hf       6.56153996       8.25456000       7.83027997       2.48359441       1.05996197      -0.34548899
Hf       9.75089998       6.92273998       2.41677002       2.47837233       2.07749572      -0.95538515
Hf       0.17459786      10.47940001       2.82770005       3.07328012       0.73771229      -1.06949824
Hf       6.53287997       1.92750999       1.65250002      -0.32434469      -0.03831664       2.47691756
Hf       4.29677000       2.57432997       5.01144001       0.44586232       1.05637108      -2.61664286
Hf       8.58007000       6.39976004       5.95829000       0.46090949       1.66658527      -0.92127406
Hf       4.15675005       9.77376995       2.89024999      -1.51092104       1.16154834       0.48424588
Hf      10.10890003       3.76635003       2.89382003      -0.30874794      -1.37591257       0.58268399
Hf       6.28695002       4.84383003       6.89317996      -0.52336836      -7.98937666       0.91455348
Hf       5.63787995       7.96360004       0.48549102       2.25084861      -1.96333389       4.91619710
Hf       1.96419003       8.25081000       1.00482003      -7.32549341       0.84297738       4.00646721
Hf       8.95970002      10.06159997       0.29951599      -1.43949877      -0.29007032      -0.49314944
Hf       7.81740004       8.87124996       3.93402000      -2.91276232      -0.42996465       0.61489972
Hf       2.65331003       5.19212002       2.45884995      -1.52090959       5.40387673       2.56136715
Hf       1.17257998       5.06766996      10.01949998      -1.44609350      -3.69812585       2.09584128
Hf       8.34545004       4.36450005      10.48529998      -2.17374623       1.97989959      -1.48699519
Hf       0.99121697       8.03499000       5.44373998       0.26844009       0.89856145      -2.74855220
Hf       7.54210998       1.51311005       5.00427997       0.15704493       4.64626960       1.20372330
Hf       3.26385004       2.63738000       8.76235998       0.82926848       0.42200414      -2.52726224
Hf       0.69636801       0.86866605       9.29436002       2.38434161       3.55059835       1.17538470
Hf       3.83406002       0.00209779       6.70367999      -1.61855521      -2.01992686      -3.20727897
Hf       0.89576202       1.59728004       5.31344995       2.20723130       0.13176135       0.07140410
Hf       5.08101998       4.74539996      10.04879999       4.03616745      -0.64470898       3.09160575
Hf       4.67927005       7.35843003       4.50536004      -0.26183308      -1.92562489       5.63369644
Hf       6.82348001       5.16944005       3.06826000      -0.99341167       0.23343617      -1.07655329
Hf       2.74345000       1.89280999       1.65085995      -0.88253447       0.97022817       1.27077526
Hf       3.28864998       7.88283998       8.42604999      -1.08614965      -1.35812033      -3.07270994
Hf       6.29382004       1.34075995       8.84029003       1.31151503       0.92386094       0.81972106
Hf       2.10036999       5.09787001       5.99039995      -2.62167593       2.05400886       1.84537276
Hf      10.06419995       7.79443998       8.97194004      -1.53958418      -0.21231414      -0.83763905
O        4.66687003       1.31857995       2.57594004      -1.74512844      -0.53484266      -1.27191390
O        7.43405001       0.68507302      10.50680004      -1.93222793       2.48382631       0.32366128
O        3.32762002       3.57125004       2.51804003       3.28353677      -5.31288699      -1.36106323
O        5.64325998       9.60472997       1.54927998       0.08681600       0.07406530      -2.56657514
O        3.09264996       4.34521997       4.72187001       2.74706128      -2.80480354      -2.15322586
O        7.49125995       8.22644001       5.94667996      -0.76187145       1.36184541      -1.99209903
O        3.42445998       2.46847003       6.68212004      -0.33068372       1.47607539       0.19999221
O        1.44517997       0.72989899       7.38484004       0.33359489       0.98659470       0.54424298
O        9.63761998       1.90649004       3.56235996       1.72665311       0.18713209       1.50267412
O       10.01389995       8.92974004       7.07454001       1.87628328      -0.35263373      -0.24526876
O        8.30191002      10.29419997       5.29457004       1.60196464       1.76952973       0.61469549
O        4.85737997       8.74557997       6.81952005      -1.79272364       0.25764565       0.87718594
O        2.27528997       6.65117004       4.79299996       0.24972313       0.90279023       0.69208233
O        8.50201005       4.49401995       4.03321999       1.64744300       1.54758707      -1.60930746
O        9.59411998       2.34560005       9.49474995      -0.07753809       0.15997856      -0.51412112
O        2.13158001      10.25720004       2.07823002       2.77615466       3.33146955      -0.75647621
O        9.00533995       9.92133996       2.13183000      -1.88010456      -1.22204267       5.67573730
O        7.00616001       5.27248002       9.25665997      -1.07771956      -2.34112163      -1.29613532
O       10.25549998       8.27901998       0.87909502      -0.63998879      -1.86403918      -1.49385881
O        9.48769997       1.69613003       6.87861001       0.98839707      -0.06595967      -2.91803961
O        1.61837001       2.12218003       3.49540004      -0.50719837      -1.27121205      -1.18711036
O        4.48899003       0.97809402       8.15927002       0.35795962      -0.33579648       0.81300615
O        2.83989001       3.81395003      10.25840001       0.54685193       2.79121227      -0.41943379
O        1.26773995       4.03173000       1.53033997      -3.56034236      -2.46823166      -1.21848021
O        0.19629785       6.09087997       5.92528995      -0.65843296       2.24745842       1.47783197
O        8.54745005       7.19014001       7.70422998       2.94787754       0.84090098       4.00080700
O        9.74313003       5.28987005       9.10234995       1.01948570      -1.94532527       1.15497763
O        7.25602004       2.67212995       7.83968998      -0.38090421      -1.10994088       0.44590040
O        5.72665002       8.70134998       3.63414999       2.02050830       0.69345176       1.44161930
O        6.70067002       5.45074001       0.87210101      -0.72019591       0.16893694       1.79466053
O       10.02839999      10.02609994       9.18836003      -1.73371284      -1.08766875      -1.73048276
O        5.85313999       3.64045002       2.33289998      -0.48413547      -2.00579793       0.26207617
O        3.33588002       8.69959997       4.45273001      -0.46252310       2.81992896      -0.36287651
O        0.60713599      10.27960003       4.73656005      -0.92814136      -0.91470063       1.48465424
O        1.80173998       6.29950001       0.89170204       0.15335974      -0.40892082      -0.19158416
O        0.51650302       3.43490997       5.72370003      -0.26621990       1.53667061       0.91873918
O        3.30331002       0.79486398       4.95400004      -0.13465571      -0.66282537      -0.11334132
O        7.92000002       8.54026002      10.12790002      -0.84617161      -1.00608556      -1.23343768
O        2.18189004       8.92554002       7.22511999       1.76225250      -1.41999706      -0.48728126
O        6.12471004       3.56149996       5.20667001      -1.04968233      -1.07152240       0.07491773
O        1.53169002       8.79739995       9.89422001       1.98956615       2.46635770      -5.66380168
O        4.63462996       6.13065003       3.15470996      -0.37038982      -2.46844942      -2.99619178
O        8.11183002       3.34955004       1.68384998       1.66626667      -1.61322186      -0.93991986
O        5.89033996       0.85666999       5.50204999      -3.38217083       0.25779022       1.06209794
O        0.80960703       5.70632004       3.27312001      -3.83850859      -1.60883585      -0.98667995
O        1.20184999       6.65457004       9.04309999       1.76653762       1.50305193      -3.29153014
O        5.08517997       2.59735995       9.97538003       2.14952270      -0.82017195       2.60852548
O        6.50993005       6.53090997       7.19775999      -2.14490845       1.43219789      -0.00367675
O        0.97778996       3.26054995       8.33996999       4.03212176       1.04955253       1.45900413
O        7.38627997       0.97579800       3.31789000      -2.53590692      -0.08466860      -5.34482201
O        5.20016002       8.47840997       9.35077005      -2.86541991       0.62120466      -2.25685136
O        6.68157001      10.19540005       7.88191998       4.16410199       2.66304040      -0.36225255
O        6.55034995       6.20558004       4.85057997       0.72938608      -1.10123275      -0.15734453
O        9.43228999       7.88368002       4.51194998       1.29199930      -1.46321118      -1.68159116
O        3.54126999       8.14323004       1.77271003       8.08873699       0.31397688       1.56565370
O        4.31496004       6.37999995       0.04709781      -1.05101067       2.19764872      -1.04726988
O        4.85854995       4.20886004       8.28005002      -1.51587971       0.16062431      -3.35015973
O        7.70198000       7.29107997       2.45715000       1.49571669      -0.22913450       1.39802365
O        9.32557004       5.53584003       1.02216000       2.61471384       0.81333302       2.68499171
O        0.13349201       0.83720403       0.87850802       0.59859810      -0.52849033      -1.15255426
O        1.05025000       8.51195003       2.95937002      -3.18476691      -1.97268731       0.88812741
O        8.35616997       4.64012997       6.85250996      -0.52313346       0.35394947      -1.27554962
O        3.66051005       6.25921002       6.79026999      -0.90605420       0.61289280       2.88837289
O        2.94589000       1.25007005       9.99530995      -4.03300807      -1.59582684       2.82361466
96
Lattice="10.70150501 0.0 0.0 0.0 10.70150501 0.0 0.0 0.0 10.70150501" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.41461005 stress="-0.0005428743302755851 0.005831021123835388 0.00498500749936795 0.005831021123835388 0.007687986967285549 0.0003235777961490524 0.00498500749936795 0.0003235777961490524 -0.00982757329347244" free_energy=-2708.41461005 pbc="T T T" config_type=wetmd 
Hf       9.20849995       0.10989493       7.31890000      -3.77741385      -8.88985141      -7.05371567
Hf       9.84382005       2.81299001       8.27978996       3.29628610       5.81996392      -2.50424881
Hf       6.08216998       8.16446005       8.14558998       4.71596435      -0.00853408      -2.07573017
Hf       9.78603995       6.92593004       2.36852997      -0.12281274      -1.27071307       0.03257180
Hf       0.06500479      10.56109998       2.51252000       0.36992980       0.45695034       1.99981010
Hf       6.54972997       1.74892000       1.07659002       0.07328179      -3.61882431       4.30294277
Hf       4.06195998       3.34565999       5.02886001      -4.21710496       1.70626209      -2.16378806
Hf       8.91921002       6.38994997       5.72065003      -5.78076225      -0.04827353       0.08997188
Hf       4.44680997       9.83393004       2.94772998       2.22020289       4.48716189      -0.07753911
Hf       9.49270003       3.71960000       2.88542004      -0.66959955      -1.19507441       0.28252107
Hf       6.89172995       4.05597003       7.07099996       0.64009705      -0.67931261       1.23369556
Hf       5.61631998       7.55929005       0.71828898       0.49627330       3.23125431      -0.06519372
Hf       1.96726002       8.38268000       0.94103802       1.09039014      -0.91785962       3.29796325
Hf       8.41613002       9.02854002       0.26839995      -4.23410088       1.95162825       8.01302393
Hf       7.66797999       9.10640995       4.05741998       1.81812453       0.43214857       2.36900085
Hf       3.29017001       5.37800999       2.42495001      -1.17969162      -0.67429296      -1.03006898
Hf       1.58731004       4.95433002      10.21069996      -4.12151863      -3.06634933       1.51301344
Hf       8.42894004       4.01888996       0.05219499      -1.01056814       1.34847345      -1.77609714
Hf       0.98547003       8.66590999       5.55548995      -4.65521770       3.37787984      -0.00204681
Hf       7.10743997       1.67311995       4.79309997      -1.76066911      -3.81244023      -1.79652718
Hf       3.49219003       2.74610999       8.28022005      -1.08334825      -0.75563063       5.10231527
Hf       1.49684005       0.47708401       9.65911004      -1.27972603       6.64157584      -0.13408730
Hf       3.57486001       0.17739500       6.30577001       0.04965912       1.01796747      -0.18867645
Hf       0.56770703       1.81524000       5.19970997       1.71087096       0.95642873      -1.03810497
Hf       5.42580997       5.20357000       9.55983999       1.38961368      -5.18251342       0.12359264
Hf       3.63394002       7.52962002       5.31505999       4.78723475      -1.17247392      -3.35718789
Hf       6.52679001       5.69001996       3.09896001       1.54621529      -1.68407034      -0.09555132
Hf       2.75163999       1.82117998       1.52825004      -1.69639753       1.90414514       0.46147458
Hf       2.97868002       8.11620996       8.59990001       4.09755336      -1.67939585      -2.89763400
Hf       6.35066004       1.08509002       8.57371995       2.70582022      -0.98656795       0.75287252
Hf       1.66650000       5.36332998       6.51150997      -2.04719203      -3.79191742      -3.60818209
Hf      10.22209995       7.53681999       8.53412995      -6.58039761       1.02359552       0.44732565
O        4.39289001       1.05092996       1.46872998       3.88978270       1.27750926       0.90628595
O        7.21701001       0.55213805      10.48580002      -0.48797124      -1.21015601      -2.04860060
O        3.10692001       3.62879998       2.97475995       4.15088404      -4.69530561       0.55989847
O        5.53888004       9.41231000       1.32198003       1.22156210      -1.41514846       0.14568718
O        4.68711002       5.59540004       3.97519004      -1.24145996       1.01813811       0.59774758
O        7.81716004       8.08099002       5.74853997      -0.89123793      -1.23138134       0.17598816
O        3.42056999       3.92459996       6.85311999       0.82898594      -0.06033942      -1.73853777
O        2.15074000       1.14258000       7.83893001       0.30599925      -2.15897236      -1.45327714
O        8.53841997       2.73684998       4.36159998       2.67834441       1.89227076      -1.08037844
O       10.53090001       9.23881004       7.44623004       0.76843032      -0.24133759      -0.85810193
O        8.45570001      10.58299997       5.10847000      -2.19790644       1.18154068      -0.36262184
O        4.63207999       8.16786002       6.64729998       3.60610342       2.44039488       4.98421738
O        1.84260001       7.21456001       4.72148004      -1.93004577      -1.52744028      -0.47212261
O       10.23549995       5.51532999       3.75827995      -0.17521492      -0.96093746      -0.61778975
O        9.32818997       1.01393999       8.75475999       1.38198730       0.99957522       6.21963435
O        2.51654002      10.51129999       1.82684996      -0.04023405      -0.36653044       1.47882754
O        8.99785003       9.88827003       2.24644003      -1.16917103      -1.31126867      -0.03913465
O        8.02854002       2.92416998       8.94077002      -1.65432250      -1.07947837       0.15933955
O       10.15900003       7.95806997       0.65488202       1.14828884      -2.34286057       0.37279172
O        9.85239003       1.73745002       6.43778998      -0.93763844      -0.30088870       1.43128336
O        0.17756504       1.81468995       3.26092001       0.01878726       1.71523804      -0.10599889
O        4.50156004       0.91240004       8.11422002      -0.32210537       0.83025206      -1.66011447
O        3.29794005       4.54405005       9.54509000       1.20010155      -1.00730129      -1.62168150
O        1.75919997       4.13805004       1.35170999      -0.19270954      -0.01454383      -2.07020527
O       10.46869998       6.74214999       6.73373999       6.06710398       0.38459941       0.11215562
O        8.13216997       7.15903000       8.05781998       3.83332499       1.22284787       0.11774003
O       10.25929999       4.51490001       9.41667001       0.00928099       1.62604684       0.99642841
O        6.88951003       1.66910004       6.75826003       1.40998258       0.64535389       2.02696910
O        5.81152999       8.61267996       4.29107995      -2.47777325       0.27415380      -2.55426114
O        7.38879003       5.07018002       9.50669995      -1.23366579       2.35469761       2.48948860
O        9.43506997       9.39713003       9.72688000       6.04537129       1.59096841      -8.70514748
O        7.17112998       4.44507996       1.78023003       3.00076436       2.57661700       5.06830982
O        3.28172995       9.63070996       4.83509000      -1.21515113      -2.19346519      -2.52368002
O        0.37166295      10.45759995       4.81186003       1.49097695      -0.24613173       0.17300645
O        2.39012004       6.30894996       0.68196100       0.09442007       4.45055309       1.89133764
O        0.69503204       3.67747000       6.79529002      -0.30479693      -0.34752280      -0.42765195
O        2.56297995       1.91993005       5.10894997       1.27366716      -2.21265897       1.35690665
O        7.12184003       7.98059995      10.13510003      -3.67734849      -1.57505874      -0.73366629
O        2.35381005       9.02348998       6.81887004       0.25747031      -0.32356971       2.94454503
O        6.02110002       3.45217999       5.15213996      -0.59142642      -0.61972027       0.51710265
O        2.18772997       9.32283001       9.93740000      -0.12507258       0.20734864      -1.21333360
O        5.16452994       5.65103995       1.38244000      -2.79271256       1.19000653      -0.19805225
O        8.52112002       2.49808003       1.64280997       1.15592817      -0.07027768      -1.38689660
O        5.01834000       0.65071603       5.16339997      -0.11162208       1.61178049       0.22049281
O        2.33898996       4.53979995       4.82643997      -0.60877614       2.55707888       1.05556291
O        1.40031002       6.84898996       8.96876002       0.48943227       0.25828409       0.24345309
O        6.40057999       3.35597003       0.29969501      -3.15411425       0.54740986      -4.03133684
O        5.84459999       5.53911002       7.71609000      -1.14896948       2.21488037      -1.59006703
O        0.80502104       2.56002002       9.22778995       0.79596878      -2.40271463       1.71193473
O        6.50642997       0.82935497       2.89957000       0.58321378       0.01688257       2.93195192
O        4.91047001       9.38877996       8.99978004      -2.26616373      -0.74659622       0.50276784
O        7.22351995       9.77699996       7.75549005      -0.00126540       3.00391519       0.84486373
O        7.69398005       5.16915000       4.67353002      -0.56462641       1.87792674      -1.14859720
O        9.33306001       7.73472999       4.19480001       1.85506002       1.08397682      -3.53200315
O        3.63864997       8.32135995       2.26822005      -2.16940187      -5.29349259      -1.65286219
O        4.51465002       6.98149995       9.60653001      -0.21307789       1.52196412       0.28728954
O        5.45300999       3.27971999       8.60230999      -0.45920704      -1.64619498      -0.82886714
O        7.31145004       7.11269998       1.82437995       1.50978586       1.05074422       2.09715706
O        9.84976998       5.07708003       1.14732997      -1.23104100       0.86049701       2.59900088
O        0.56985300       0.47983697       0.82044800       0.03586630       1.12976827      -3.67231549
O        1.00997005       8.73992995       2.47407003      -2.78662967      -1.33492022       2.44117918
O        8.58409003       4.81438002       7.24551004       0.97403661      -0.81474105      -2.40903514
O        3.19938005       6.37092997       6.92523005       0.16427308       1.99181800       1.33116034
O        2.91315995       2.09291998      10.31359996      -0.66332179      -2.77542381      -0.41388255
96
Lattice="10.73713912 0.0 0.0 0.0 10.73713912 0.0 0.0 0.0 10.73713912" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.61478046 stress="0.014161663299437407 0.002388532082117872 -0.0011261824798685766 0.002388532082117872 0.027468529023988116 0.003826240465885096 -0.0011261824798685766 0.003826240465885096 -0.010366209795089279" free_energy=-2703.61478046 pbc="T T T" config_type=wetmd 
Hf       8.96646999      10.41820003       7.01937002      -1.70010226       4.36321173       4.56211441
Hf      10.34100000       2.69741995       8.55621003      -1.30726505      -0.83320891      -0.82751128
Hf       6.38347004       8.20213998       8.24267998      -0.10179120      -5.76690280      -6.12443489
Hf       9.92429002       6.75934002       2.26549996      -0.72679444      -1.99158322      -3.22018271
Hf      10.57240005       0.13676087       2.49221003       0.74169706      -0.05268966      -2.94490436
Hf       6.59755002       1.77347002       1.10250995      -1.15763281      -0.11137044      -2.84360888
Hf       3.61673005       3.53947998       4.77239002       6.24161140      -5.58573239       2.49003615
Hf       8.84411997       6.46347998       5.84958996      -0.22043210      -0.68673855       4.25737984
Hf       4.26106995      10.00780005       3.14253997       5.07532917       2.30016948      -2.10213403
Hf       9.46089002       3.79379996       3.13782003      -2.33461830      -3.64714521      -6.14012637
Hf       6.98514002       4.05498001       7.07253002       2.60126878       1.97612390       1.89904376
Hf       5.25920997       7.51885003       0.83173197       2.97424795      -1.93702673      -0.29022410
Hf       2.10055001       8.47363004       1.35295995       3.38199935       2.15299321      -4.14663648
Hf       8.28976996       8.94154995      10.49249995       0.77866079       1.36513329       5.77034001
Hf       8.07173002       8.88291003       4.27946997      -5.50015064      -1.79631956      -1.76673725
Hf       3.16018002       5.30981003       2.22064996       2.81192044      -0.47291350       0.09110419
Hf       1.44225998       4.99561997      10.09999997      -0.09358770      -2.76172534       1.92657545
Hf       8.26966005       4.19770000      10.57450002       1.20184834       4.56598742       2.60851174
Hf       0.94954899       9.07019999       5.49543004      -0.31195399      -2.84710744      -0.68003956
Hf       6.78287003       1.36578997       4.90526995       1.07527758       1.75115357      -2.42733638
Hf       3.45533001       2.56165999       8.11081997      -1.13752052       1.35606101       2.25799815
Hf       1.45200995       0.54488995       9.79149995      -1.26537254      -1.34505291      -0.83289090
Hf       3.58663996       0.08106089       6.46012001      -0.23901565       0.08914652      -1.63610971
Hf       0.36606397       1.92859999       5.15517998       0.73105074       0.76690058       0.95475005
Hf       5.19880004       4.96865998       9.55135997       1.37300944      -0.77067575       2.66659570
Hf       3.77542002       7.54105003       5.34027999       1.01735286      -0.49872674      -0.27807903
Hf       6.61204000       5.69239996       3.18768996      -2.74790850      -2.22141909      -4.71092752
Hf       3.01126996       2.14794997       1.43922996      -0.58052321      -3.78143680      -0.74742360
Hf       3.33327999       8.32480997       8.44922002      -1.83824596      -1.45509161       2.31219472
Hf       6.60588999       0.93753800       8.57595004       0.50705747      -0.22123879       4.16959606
Hf       1.66314999       5.15871003       6.35337996       0.42298003       2.09413102       0.38471522
Hf      10.51140000       7.49155998       8.55286004      -4.17599063      -1.58924452      -2.07060030
O        4.65899005       1.35944003       1.52279003       0.03411695      -2.45590091       0.38577333
O        6.86238005       0.15214698      10.65999997       1.09130852       1.79989528      -1.94976023
O        3.97429997       2.96696005       3.03166001      -1.80427473       1.57898221      -1.74312535
O        5.15415995       9.32278002       1.44007004      -1.84962523      -0.07372669       0.82342326
O        4.81926998       6.13369004       4.16525999      -2.28843470       0.08844570       0.44387223
O        7.20604001       8.24343996       5.97219005       2.82870957       0.35827556      -1.83335223
O        3.40724996       4.03681997       6.61095995      -1.13864108       0.35646408       0.94131313
O        2.09298001       0.90346197       7.98773005       1.83244094       0.07323227      -4.35312117
O        8.82516001       2.68432998       4.53412002      -0.00128109      -1.26901115       0.40549768
O       10.21700000       9.20292005       6.78297998       3.69781557      -2.55477486      -1.01005166
O        8.13940996      10.55939995       5.23187000      -0.52765284       2.50863105      -1.10936609
O        4.74694998       8.96281002       6.58457000      -0.99892263      -1.86941842       2.44748081
O        1.79350004       7.38418000       4.97290996       1.24041075      -0.79944547      -1.72492049
O       10.20729996       5.32692997       3.78100999       0.98437498       2.73865654       1.06965436
O        9.90244004       0.61569805       8.76539000       0.22689572       1.44282737       1.14773588
O        2.36342997      10.39639998       2.32990003       0.06643607      -1.00644137      -1.17113910
O        8.73956998       9.89761005       2.24148999       2.52790921       0.14198495       0.51809705
O        8.20901003       3.36045000       8.79071000      -0.07701998      -1.16713383      -0.32084380
O        9.03643995       6.95794005       0.09384775       1.48065994       3.71373961       1.85971795
O       10.19919997       1.22269000       6.57858995      -0.82901010       0.44860565       0.09236063
O        0.30096094       2.08057002       3.11118001      -0.77267037       1.08722300      -0.42367338
O        4.95033995       0.86015404       7.68447995      -2.34131115       0.53404572      -0.27038679
O        3.08744997       4.29868000       9.06030003      -0.06815661      -0.05475925       0.35442909
O        2.83996997       3.85223996       0.75516297      -0.76790566       2.61909712       0.49235205
O        0.04606093       7.00498000       6.64423005       0.78979741      -3.28560259       0.92787698
O        8.17727996       7.20411001       7.76461004       3.58923752      -1.66073337       0.19846571
O       10.38650002       4.45973999       9.60049999      -1.05197026       1.64895269      -2.26848342
O        7.56973999       1.63684003       7.10712004      -0.93490016      -0.49343333      -2.22119558
O        5.82894995       9.26527996       4.09297005      -0.12169244       1.15867263      -1.01208501
O        6.85726005       5.66668000       0.10906088      -1.35137092       0.59026971      -3.22490635
O        9.44321003       8.89745005       9.10903998       1.98128013       2.48128726      -0.63350237
O        7.79447003       4.41213001       1.90214003      -0.72565137       2.14800419       7.03491957
O        3.24384005       9.36384002       4.64944999      -1.77118593       0.60207228       0.82856284
O        0.43685500       0.04396085       4.54747004      -0.39081833      -2.01676438      -1.63004529
O        1.54938002       5.86996003       1.20451997       0.21534482       3.21866596       0.83419548
O        0.99660397       3.41961002       7.21601997      -0.44058928       1.69248549      -1.39060548
O        2.33399002       1.65891001       5.65742995       0.87246583       1.25869636      -1.42020148
O        6.57972003       8.38742005      10.14899998       1.12917712      -3.60952978       2.58316703
O        2.28826999       9.22560999       6.91154004      -0.49333446       0.47143552       1.60017239
O        6.18901004       3.76642004       5.45241996      -2.36169305      -3.21749830      -3.73976109
O        1.92180005       9.19828998      10.05050004       1.18050829      -0.57552472       0.40769053
O        4.96486999       5.21658997       1.42662005      -1.91558075       2.80429273       2.69743770
O        8.34339005       2.61157996       0.85768804       1.87567518      -2.80318874      -0.88924715
O        4.73468000       1.12223998       5.06923004       1.40790198      -0.65415459      -0.59456705
O        2.44985996       4.83060002       4.37241000      -4.34875373       2.74757820      -0.76965161
O        1.39488000       6.84109002       9.25883005       1.62517945      -1.21057063       0.76671939
O        5.67784995       3.37277999       0.08736091       1.46162811      -1.81897044      -1.78050276
O        6.05931001       5.88964002       7.91470000      -0.56032624      -0.08177490       0.42109176
O        0.98437705       2.60607997       9.98829002       0.13390657       0.17615467      -2.33004435
O        6.97548003       1.31996998       2.85875996      -0.21475579      -0.45814737       6.28513763
O        4.91103998       9.10146997       9.22083003      -5.29393734       0.77517504      -2.16178841
O        7.35537000       9.75757005       8.24431997       1.32914215       5.79376728      -0.68550139
O        7.30052995       6.05317997       4.77442997       2.73286677      -0.85066812       3.67468372
O        9.80366996       7.66091000       4.37121002      -1.58819825       1.88935210      -1.25585497
O        3.60342995       7.43660000       2.14377999      -1.42808522      -0.14824099       0.31079048
O        4.26410996       6.66382995      10.08810000      -1.86887655       2.17872568      -1.24035586
O        5.41534000       3.50793996       8.12799005      -1.74864528      -3.38874191       1.08589922
O        7.29799996       7.42087997       2.76152003       1.22759475       0.77380237      -1.90468564
O        9.99417000       4.89737998       1.07261003       0.38871485       0.99579159       3.60853977
O        0.50388997       0.86858602       0.66986702      -1.44495301      -2.28283236       5.20639615
O        0.52454199       8.70545003       2.11702003      -5.19665124      -1.32514640       2.18281906
O        8.85364005       4.40491004       6.44770004       0.55520192       3.13513752      -0.14201691
O        2.74504002       6.64693002       7.06081001       2.66792505       0.16618438       0.18900428
O        3.21082002       1.19062998       9.91593996       2.04584375       2.52786342       2.81841723
96
Lattice="10.86959487 0.0 0.0 0.0 10.86959487 0.0 0.0 0.0 10.86959487" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.97056692 stress="0.02434907248273336 -0.009404510217154705 0.006011794239757765 -0.009404510217154705 0.01983582962540755 -0.019487644879257998 0.006011794239757765 -0.019487644879257998 0.017107520478181728" free_energy=-2710.97056692 pbc="T T T" config_type=wetmd 
Hf       9.02005004       9.85503004       6.71743996      -1.08306295       2.45294003      -0.94123065
Hf       9.59820999       2.88799005       7.65175000      -0.24816134      -3.11565671       1.08570530
Hf       6.72302997       7.72485999       7.69519001       0.57328258       2.60408946       2.62512262
Hf      10.51780000       6.89027999       2.27174000       2.56255959       4.65782502      -5.07676666
Hf      10.77480005       0.65558396       2.13516996      -0.35939579      -3.68014996      -2.96478967
Hf       7.36962000       1.53056004       1.03954001      -0.30244263       0.29419724       2.07461186
Hf       4.06968002       2.84484004       5.10725002      -2.17697956       4.60083028      -3.24948213
Hf       9.24748001       6.43849996       5.79742005       0.19217955       1.07625831       4.29881763
Hf       4.91006003      10.73800005       3.17685997       2.13971080      -3.07904678      -0.59054077
Hf       8.84458000       4.24764996       3.06791000      -0.31321266      -3.90042783      -0.31619113
Hf       6.76981999       4.27854004       7.25331000       1.46486782      -1.05670944      -0.79430490
Hf       6.13854001       7.60507999       0.84879503      -1.94581183      -1.82746788      -2.70697047
Hf       2.76752005       9.07435997       1.20206002      -4.53843713      -0.12258693      -0.23872863
Hf       8.65627003       9.80352001      10.37530004      -0.55397994      -3.50579346       1.03105853
Hf       7.45871002       8.21893003       4.11285002      -4.97029472       1.60876744      -2.31073438
Hf       2.51910002       5.54416002       2.77855997       1.44312405      -1.53821251       0.86038577
Hf       1.50635998       4.53451998      10.40030000      -2.09053847       8.17447687      -0.84678965
Hf       8.72008998       4.57852999       0.00240512      -1.15752761       1.80083845      -2.38768485
Hf       0.60558796       8.86993996       4.39703004       1.54938505       0.36441949       0.98920863
Hf       7.63176995       1.72970004       5.12148995      -2.84053765      -3.05956550      -2.15100922
Hf       2.63391001       2.58060997       8.20985001       1.52593680       0.49759216       1.08132712
Hf       0.69996702       0.17068297       9.40516001       0.92316167      -1.58279188      -1.40979687
Hf       3.38479999       0.00850513       6.37707001      -0.99349440       4.72919900      -0.39314620
Hf       0.26885997       1.93022005       4.90393001       0.33605844      -0.80243622       2.67881321
Hf       5.34546002       4.65380998       9.98472996      -2.55930819       1.09489251      -0.09005201
Hf       3.61757998       7.85976003       5.77971001       2.37529414      -4.22494493      -1.67206738
Hf       5.65633000       5.50806003       3.70721000      -5.83348943       5.27499240       0.99973700
Hf       3.10999001       1.87989002       0.96014305       0.83880935       1.93097947      -1.39723088
Hf       3.54570000       7.40802999       9.20060999      -3.97332727       1.01716620       1.58021043
Hf       5.99517005       1.45872996       8.96662000       1.44664528      -0.81228999      -1.17471460
Hf       1.41733995       4.84490996       6.32988999       4.89278389       3.52279709      -1.78589357
Hf      10.36450001       7.25556001       8.90582006       3.05756152      -0.05640854       1.12354736
O        5.52794997       1.02066996       1.70633998      -2.05006566       1.19105311      -1.12522274
O        6.93067999       0.20444599      10.47599999       0.15925434       0.76295935      -1.95322108
O        3.72249005       3.28585005       3.25179996       1.04120445       0.12904772      -0.41711694
O        4.60728996       8.67753998       1.29763995       0.62344600       2.22430012      -0.45501895
O        3.90040999       5.61250999       4.92769996       2.19329748       1.13736107      -1.44598984
O        8.41604002       8.21563002       5.70050001      -0.62314116       1.35722382       3.75607568
O        3.31046001       3.87579003       6.66190002      -1.99162674      -1.58470622       2.63163309
O        1.94252997       0.29401504       7.82083003      -0.46255397       1.68463280      -0.33576597
O        9.14121005       2.77887997       4.99969005       2.05240899       0.94737833       0.22777845
O       10.59309999       8.76132999       6.15486005       1.28346251      -0.95494103      -0.56307137
O        7.40194998      10.69870006       5.31086003       2.31074517      -0.99669242       2.05232870
O        5.88895998       8.21239001       6.10200002      -2.85720703       0.49952833      -1.40101530
O        2.02537998       7.32388998       4.75879005      -2.80905223      -0.47400868      -1.45584664
O        9.66466995       5.24471996       4.42536001       2.55525951       0.26251235      -1.95218884
O       10.11669999       1.49989996       9.14153005       0.04394493       0.05100551      -0.67199865
O        2.85009995       0.38610703       1.97203005       1.11550561      -2.74721528       2.41413441
O        9.10847996       0.35490510       1.05074004       1.66620716      -0.72752256      -0.41638023
O        8.32707000       3.78737001       8.89194002       0.34634004       0.78542394       1.17617036
O        9.48396000       8.39597997       0.62134104       1.24267777      -0.10493731       1.17026111
O        9.97020003       0.79475999       6.63522995      -0.73843775       1.81121366      -0.66152572
O       10.69080003       2.35100000       3.09888998       0.75172931      -0.56864909      -1.83525361
O        4.46207000       0.70495801       7.84257998       1.36728525       1.30685300       0.11108569
O        3.23127001       4.19544003       9.48532001       0.44715235       0.54010724       0.44372368
O        2.31280001       3.83057002       0.98814900       2.80491058      -3.52254164       4.03300111
O        0.02748442       6.00257996       7.41785002       1.42715710      -0.60089093      -3.22821277
O        8.78777995       7.05374000       7.82501004      -2.54870602       1.08644703      -0.20316656
O       10.03169998       5.88734997      10.11639999      -2.62848059      -4.18603272       2.21458520
O        7.38534004       1.91718001       7.51465996       0.10739251       1.21325805      -0.42909927
O        6.71828996       9.65320003       3.10688000      -1.57810378       1.69784993      -0.71032030
O        6.81714001       5.26876003       0.05360515       4.24762617       1.30036698       2.86563709
O       10.34769997       9.30507995       9.27710998       0.36575256       2.48543252      -1.42732173
O        6.88268997       4.32771996       3.25067995       5.45211271      -3.84915552      -2.77742764
O        4.06289000       9.17122002       4.09256997      -0.12715819       0.29852631       0.74547749
O        0.28930514      10.76100001       4.47667004      -0.37672146       2.15148994      -2.19938109
O        0.43209998       5.20235995       1.73245005       2.56971290      -0.18095429       1.02380173
O        0.28668296       3.40014004       6.31491005      -2.05833949      -2.18938361       3.13397929
O        2.18332998       1.68524003       5.45641999       2.26630148      -1.33280526       1.42877647
O        7.39466996       8.20334999      10.37010003      -1.35297135       0.58639804      -0.31243830
O        2.46050997       9.35639998       6.01765000      -2.16438140      -1.76304515       0.86348512
O        6.19597005       3.10386999       5.32890997      -1.67424632       1.54742770       2.33236129
O        2.15620001       9.09228002      10.20360001       2.13262430       0.16270010       0.27197920
O        4.24319005       6.08946998       2.13357995       1.05291488      -2.85929328       1.60276015
O        8.94973996       2.99544002       1.22855998      -0.66364738       2.80071567      -1.11612823
O        4.53778999       1.09607995       4.64059005       0.83754398      -3.76008624       1.37116421
O        1.77180005       4.20303005       4.50134000      -1.68752232       1.71960425       0.12703835
O        1.34926999       6.65756001       9.92243000       2.15257735      -1.67320923      -1.09597411
O        6.26164002       2.82078998      10.45060003       0.92214406      -1.51924606       3.21625529
O        6.30427002       5.82537002       8.41322002      -0.92458228      -1.35572969      -1.15079969
O        1.00886003       3.38864001       9.03336997      -2.15233154      -2.18788334      -3.85514735
O        7.83501996       1.38684998       2.93117995      -0.47055890       1.45259292       3.18019109
O        4.91423004       8.54371005       8.57902003       1.22093262      -0.18800176      -1.13159039
O        7.79728997       9.55954999       8.20336999       0.07655571       0.04478439      -0.13840061
O        6.93161000       6.24276997       5.15650005       1.13443275      -0.41314382      -0.49715149
O        9.33149002       7.83992997       3.56853995       2.74574463       0.15043550       0.77930385
O        2.18134997       7.27319995       1.81942996      -1.87070429      -0.34140695       0.77641123
O        4.66519001       6.55884996      10.55890000       0.23929318      -0.72616790      -0.90036398
O        5.20043006       3.30429999       8.62471005       0.76687793      -1.22296328      -5.43410830
O        6.30206002       7.26858005       2.67781002       2.29682577      -2.64904881       3.30672721
O        9.15593998       5.80923998       1.83016999      -6.60421143      -3.47312624      -1.45486407
O        1.09659995       0.62457496       0.35119802      -1.76706670       1.79396910       3.56701693
O        0.82184105       9.34510995       2.21293995      -1.02126027       0.87255002       2.51747918
O        8.57227002       4.84838997       6.64331997      -1.89043455      -3.31113035       1.30494003
O        3.15522002       6.48359997       7.56937000      -0.10510553       1.41162800      -2.00120137
O        2.82372999       1.51099999       9.83740999       1.79790531       0.65936901       2.17672966
96
Lattice="10.90011671 0.0 0.0 0.0 10.90011671 0.0 0.0 0.0 10.90011671" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.64965146 stress="0.040311919311212065 -0.007094844839468526 0.003974990058723993 -0.007094844839468526 0.03738658988800544 0.015250577915560608 0.003974990058723993 0.015250577915560608 0.02985312584708514" free_energy=-2707.64965146 pbc="T T T" config_type=wetmd 
Hf       9.15988997       9.91745004       6.74630002       0.15182108      -1.22023859       0.99811665
Hf       9.40322003       2.73499003       7.62818998       0.96176603      -1.53760638       0.38111165
Hf       6.52646003       8.06057003       7.67419000       4.05857087      -4.01831086       0.58636821
Hf      10.70600002       7.04616997       1.80368003       0.20512679       3.22340199       0.89660470
Hf       0.01768326       0.26128495       1.90021004      -1.64951590       3.89057418       2.89718868
Hf       7.50384003       1.60541998       1.21163005      -1.70105580       1.49153191      -3.37893185
Hf       4.04316002       3.16116999       5.09976000       0.64013702      -3.62487613      -1.49686105
Hf       9.24066005       6.15836996       5.85648000       2.36628658       5.89509510       2.56034940
Hf       5.20029003      10.59660002       3.03919997      -0.17159083       0.31410999      -1.45566753
Hf       9.12839005       4.40382003       3.00918999      -1.31365915      -3.44780671       0.53394700
Hf       6.91601996       4.39226002       7.37839996      -0.76614580       2.84031186      -1.79358044
Hf       6.23336995       7.65326995       1.19503996      -2.67925925       0.75645520      -2.79997631
Hf       2.56076998       8.90587005       1.14301000       5.36810977       3.55518345       0.56128053
Hf       8.42945996       9.88217999      10.32729999       1.89764089       0.40061934      -3.20521507
Hf       7.10209999       8.30442995       4.31533996       0.93557077      -2.06858641      -0.12466231
Hf       2.43176001       5.40374005       2.81531997       0.52282284      -1.25677325      -0.49916087
Hf       1.44318995       4.73225995      10.71150000       2.22432761       3.71030777       1.04053957
Hf       8.58352995       4.67780002       0.22397996      -1.20362011       0.97237225      -4.01800763
Hf       0.71850299       9.09546003       4.35721996      -4.51139237      -2.27123631       0.31403234
Hf       7.71139995       1.72394000       5.03486005      -1.67303545       0.54732672      -1.39211905
Hf       2.41619999       2.52848002       8.67034000       1.73233402       0.26432154       0.26895310
Hf       0.25993497       0.02218326       9.51503997       0.69763827       0.25905325      -6.55375439
Hf       3.29685998       0.32024499       6.32576000      -0.86257785       0.36901595      -2.13241002
Hf       0.27446200       2.18386999       4.70260999       1.52347043      -1.70407084      -0.28901006
Hf       5.39474004       4.72372995       9.96735001      -1.97104860       2.92541629      -0.96219523
Hf       3.70295996       7.62758001       5.84924003       0.76208224       1.86455757      -0.26489897
Hf       5.51915997       5.12316004       3.46728996      -1.18680437      -1.17707371      -0.36088162
Hf       3.26011002       1.73893998       1.11631997       2.40488505       1.66420502      -0.75661307
Hf       3.54440000       7.45401996       9.35490003       0.65579205      -1.27452572      -1.53356456
Hf       6.03037000       1.34181004       8.88554995      -1.00023808       4.26335795       0.27319319
Hf       1.43392997       4.83559000       6.31383996      -0.25840054       0.86128634      -0.16514338
Hf      10.58330002       6.82192001       8.94683999      -2.06996879       1.02479403       0.10516274
O        5.17354997       1.34514002       1.82105002       2.03350248       1.63054076      -1.19262892
O        7.23544003       0.56052804      10.32019998      -1.88458690       0.05835818      -0.51215588
O        3.73896000       3.43664995       3.24326999      -0.16308555      -0.26484240       3.30068302
O        4.74369003       8.94702998       1.04634995      -0.39336500      -0.28624493       1.80968980
O        3.80117001       6.09115003       4.56706998      -1.27867235      -0.75298324      -0.58510684
O        7.77826998       8.32063995       6.21715004       4.84663759       1.80600243      -2.32036454
O        3.09366001       3.71727999       6.61554996      -1.55486396       0.64603947       3.84361366
O        1.64872996       0.77597996       8.01287003       0.47075632       0.64085133       0.83995022
O        9.32834005       2.88589005       4.60401004      -0.40401673       0.13052857      -2.55445900
O       10.50649998       8.47836998       6.19687004       0.21060940       2.31616826      -2.12518355
O        8.00764005       0.02518330       5.36252998      -0.62353635      -5.41926805      -0.27966424
O        5.63100999       8.19754995       5.80931999      -1.89706636      -0.63519502      -1.69302732
O        1.28993998       7.14186002       3.60712995      -0.61974408       1.16433511       1.36474600
O        9.74485999       5.66709003       4.03801996       3.15807064       1.28040592       1.55707853
O        9.57258005       1.04367996       9.07619004       1.20245325       0.89806509      -0.31126272
O        3.41418001      10.88680004       1.86334999      -3.65157286      -1.83815068       0.61411445
O        9.03257998       0.01139258       1.09427002       1.85870885       0.36552370      -0.02663524
O        8.23430002       3.78370999       9.04005005       0.69384408      -0.07781038      -1.53439894
O       10.36599998       8.05145002      10.70926166       0.59417488      -0.72227348       2.56820865
O        9.84081001       0.94143600       6.32996995       1.06383986       2.16093995       1.88324804
O        0.68448700       2.15926004       2.75256996      -0.71584993      -1.47015635      -1.21938522
O        4.56904999       0.81424700       7.65501005       0.51460261       0.10606585       0.35387920
O        3.47395004       4.55611995       9.91852000      -1.53763242      -0.18664812      -1.41111286
O        2.44163999       3.62023996       1.01182001      -1.06339726      -1.86148096       0.91608443
O       10.85270000       5.96818995       7.02441998       3.75289926      -0.92431979       0.92476966
O        8.74563005       6.52767997       8.13099002      -0.66643353       0.80191090      -0.22548807
O       10.19980002       5.27735996      10.30230003       0.72654815       1.83527650      -1.83758280
O        7.38233000       2.09697001       7.08987998       1.05742319       0.88157348       0.71522954
O        7.14723999       9.29403999       2.54904004      -2.86667973       0.31592895       2.11095942
O        6.84737004       5.61023001       0.11099600       2.44473997      -0.07394924       1.18071553
O       10.18390002       9.41338003       8.69274999      -0.79151093      -0.34166818      -0.13473744
O        6.86552996       4.03022005       2.70052997       3.19702924       0.22787000       0.01081752
O        4.12171999       9.30902002       3.85028005      -0.62444653      -1.22660738       1.06824128
O       10.62100004       0.26858324       3.97711000       1.92899537      -2.17795683      -0.38205532
O        0.35500100       5.14114000       1.50797000       1.41931959       0.69225721       2.84783171
O        0.62260497       3.14974002       6.73460005      -2.02511881      -1.06484405       1.98022805
O        2.48695995       1.72132005       4.98447001       0.63409228      -2.44135258       2.42538551
O        7.35935997       8.57034004      10.83510002      -0.66671102      -2.04581895       0.18138897
O        2.45644997       9.54454996       6.02368005      -0.32150601      -1.94598639      -1.17100668
O        5.60455999       4.20795997       5.65309003       1.69997166      -0.50923934      -1.62898294
O        2.67935998       9.04439996      10.13459999      -1.09208404      -0.33821202      -0.69303085
O        4.06000004       5.01077003       1.87023995       2.54411374       4.63118138       1.16606581
O        9.03369997       2.90083999       0.87040299      -0.97973195       0.77433441       1.45097549
O        5.46532004       0.72405595       4.90940003      -1.40514892       1.47560017      -0.77738512
O        1.01582003       4.15990997       4.52090995       1.63134509       1.70447772      -0.60454280
O        1.66326004       6.35831995       9.13738995      -1.42608329      -0.16144283       3.59194095
O        6.03039997       3.03522001      10.34869997       2.02690425      -4.83250212       3.19810901
O        5.66601005       6.13001003       8.00311999       2.40412086      -2.64750983       0.77061419
O        0.90429701       3.51552995       9.51402005       0.04460689      -5.06653543      -4.12672522
O        7.69498001       1.49263996       2.95608996       0.14697617      -0.87421189       4.78072903
O        4.85903005       8.47867998       8.07201995      -7.20038577       2.13420575       2.37348251
O        7.50884003       9.63971997       8.34655999       1.43429754       2.06544191       0.24181487
O        7.60657004       6.00820995       5.15123002      -6.73028796       0.90429992      -2.48907660
O        9.67593997       8.52810002       3.49606005       1.87217801      -1.02431644       0.25282269
O        2.27114003       7.12302004       1.45548005      -1.06901048      -3.33548344      -0.72041386
O        4.94241005       6.81659999      10.72740000      -2.57952452       0.32573266      -2.26940373
O        5.56587002       3.40200000       8.22356002      -0.79123242      -0.69227457      -0.33445735
O        6.23876998       6.82197996       2.96876996       0.74426851       1.42897272       1.78739084
O        9.05241002       6.14939000       1.93717997      -3.28497516      -1.86048817      -3.10766087
O        0.93987303       0.92344001       0.06969360       1.35614793      -0.08140029       4.46060123
O        0.93189600       9.47601003       2.29088996       0.53316877      -0.31530946      -0.87556561
O        9.00443000       4.38140001       6.26109004      -1.95016277      -4.94893488       4.69909674
O        2.87022004       6.83585995       7.38735997       1.39009207       0.17424249      -2.79031080
O        3.73997000       1.51887000       9.97643995      -1.46808437       1.37609412       0.42911045
96
Lattice="10.95331926 0.0 0.0 0.0 10.95331926 0.0 0.0 0.0 10.95331926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.19625871 stress="0.031462301993166124 0.021518787867959886 -0.007359191119711039 0.021518787867959886 0.05554274791225315 0.006557807924293486 -0.007359191119711039 0.006557807924293486 0.04905693285597593" free_energy=-2703.19625871 pbc="T T T" config_type=wetmd 
Hf       9.14791004      10.13630000       6.81609000      -2.12113894       0.57821876       2.50118629
Hf       9.55055001       2.60532004       7.92712000       2.50822663       0.79444004      -2.30071190
Hf       6.19311000       8.06959005       7.88074004      -2.87278502      -3.45191438      -0.02898105
Hf      10.81789998       7.64590996       1.79332004      -2.37096395      -0.91016991      -3.51617531
Hf      10.92189999       0.01098070       1.64655005       3.62870067       1.27540307       1.18708383
Hf       7.34946999       2.02873995       1.28525996      -1.07225775       1.58289875      -5.05822242
Hf       3.95621996       2.99750003       5.55566001       0.46932041      -2.13732231       1.01547229
Hf       9.24060996       6.36826004       6.34723996      -0.14920245      -0.50600567      -4.43203004
Hf       5.31144995      10.45239998       2.94689000      -1.76348966      -1.01905122       0.61533217
Hf       9.66103000       4.54630003       2.79118999      -1.16218805       0.86339355       3.56782493
Hf       6.98507003       4.71337002       7.08942997      -1.88567910      -0.28092332      -0.50453997
Hf       5.97734002       7.39283998       1.37123005       1.80043282       3.04669958      -0.94183595
Hf       2.86335002       8.82814005       0.95898096      -2.46271565       1.30286138      -3.09123643
Hf       8.12164997      10.00269996       9.89764996      -0.48904255       0.16760399       3.73412925
Hf       6.90016998       8.28149000       4.75113005      -0.02308911      -3.19553590      -1.79541368
Hf       2.41748004       5.22054003       2.98921997       1.58200824      -3.51766957       1.84018031
Hf       1.44456000       5.04218001       0.18168073       0.60534500      -1.62548168      -1.81052106
Hf       8.35777998       4.64091995      10.59579996       0.07147690       6.55849261       0.77186689
Hf       0.67645400       9.01977001       4.44258995      -3.54150067       8.91929897       0.75095548
Hf       7.71455003       1.12833997       4.93602000       2.23864281       1.85880881       1.61955322
Hf       2.47789997       2.47990005       9.24053996       1.84036308       1.86772457      -3.78008730
Hf       0.56445105      10.94000002       9.17257999      -3.28871750      -0.95283597       5.99206813
Hf       3.03733002       0.02677177       6.30540003       3.57619438       3.91476126       1.29977409
Hf       0.57293801       1.89318999       4.40746002       4.60257816      -0.80453007       1.25249443
Hf       5.14682003       4.99776003      10.20670005      -0.34560747      -0.93927173      -1.44593240
Hf       3.60923995       7.77145997       5.46535000       0.31632640      -0.88096879       1.55059686
Hf       5.84977996       4.80014999       3.11084004       1.46251394      -2.65368053       4.15130787
Hf       3.47689997       1.69162997       1.35152995      -5.51011314       0.84444585      -2.89377306
Hf       2.91347996       7.50324002       8.82190005       2.70700306       1.87277886       3.62862882
Hf       5.92506004       1.76530999       8.59313001      -1.28423972      -0.69142060       1.00600596
Hf       1.76902996       4.96105995       6.44604996      -2.83644760      -2.05284029       0.18072235
Hf      10.54929995       6.57419996       8.95896003      -1.49190575       2.51943650       2.10380646
O        5.27022001       1.70385004       1.54694998       4.72614143      -1.59213075       2.49629832
O        7.05738001       1.02730995      10.14850003      -0.25450707      -0.91581827       0.18164918
O        4.13163003       3.82381996       3.88866997      -0.20867701      -0.12312118      -2.64752106
O        4.68673998       8.91458003       1.29853002       1.63374488       0.40089814       3.14740634
O        3.17253998       5.69766004       4.98330997      -0.91029467       2.06077673      -0.92648990
O        8.17310998       8.24139001       6.23978998       2.70487561       4.13311477       3.29390377
O        2.97886000       3.78842004       7.47195997      -0.40628340      -0.77574756      -2.51444022
O        1.74931004       0.19125196       7.93798997       3.49815353       0.69755509      -3.86341526
O        9.97692001       2.68707003       4.12600999      -6.32216559       3.99027251      -3.60588561
O       10.37550001       9.18765000       6.06070003       4.69663296      -2.86633127      -2.44495750
O        7.45740005      10.19100000       5.28607001       0.99822006       4.27435074      -0.13366867
O        5.47678001       7.57740002       6.10306999      -0.69411965      -0.39255614      -0.91049072
O        1.90873001       7.91950000       3.81193003       4.75577825      -5.74415081      -1.27401072
O        9.64542996       5.82174998       4.41023998       0.45940800      -0.20481314      -1.33457792
O        9.64291004       0.59598105       8.58727995      -1.14614296      -0.13740877      -1.74626812
O        3.28193998      10.86029995       1.89645003       2.41630185      -2.89108551       1.61646382
O        9.22181998       0.12058071       0.32702099       1.95457096      -0.24557840       2.36068139
O        8.18973000       3.49359995       9.23881996       0.54061902      -3.07081222      -4.77875448
O       10.52719998       7.94300002      10.75139997       1.26215790      -0.91824992       2.49280644
O        9.99351001       0.96369603       5.74242002      -4.02744996      -1.79911826       1.53641096
O        1.12992996       1.60612003       2.49455000      -2.11065762       1.32176990      -3.52104222
O        4.23334004       1.14374998       7.51353001       1.57311858       1.04378078       0.28139833
O        3.19178004       4.43397001       9.94518003      -1.21944815      -1.59189754       1.89501775
O        2.84548997       3.67050997       1.54411998      -1.80705956       1.31985565      -0.59723104
O        0.06058073       6.18920996       6.96528998       4.78180420       0.60274010       1.83848010
O        8.69939999       5.83253998       8.33976999       1.68173618       2.67356999       1.64987844
O       10.51710003       5.10632002      10.23089999      -0.90581866      -1.36040565       1.23207080
O        7.37672995       2.01995002       7.23646996       0.68765987      -0.90062682      -1.61236039
O        6.82431003       9.03880995       2.84260005      -0.67979399       1.69605199      -1.63182886
O        6.93355997       6.14966004       0.22458598      -1.40522010      -2.05980547      -0.22673948
O        9.92627997       8.94767997       8.71984995      -0.99524531       1.59410423      -1.29459559
O        7.63919996       3.83103995       3.14578004      -0.54471039       1.01775766      -2.30729720
O        5.19828004       9.20957000       4.58816997      -4.46477137       0.99310368      -1.64134247
O        1.24836995       0.02633660       3.84009999      -2.42968812      -5.14590390       2.94873240
O        0.60038396       4.96674001       2.12375002      -1.08260139      -0.31288126      -0.76319547
O        0.37859502       3.40041996       6.79464997      -0.81123386       1.59084093      -0.70566258
O        2.31682999       1.54630998       5.47505004       0.44873129       2.58401371       0.92495355
O        6.67404998       8.86825997      10.77224731       2.63131322      -0.31011125       0.03536262
O        2.26864995       9.34605997       5.97460004      -0.87131011      -5.55355366      -1.42548816
O        5.78691996       3.77447000       5.60712002       1.28094961       0.41703754       1.52892951
O        2.58941999       9.29319005      10.00639999      -1.12017622      -2.47006181      -0.22741504
O        4.49592998       5.51806000       2.06697996      -0.84484634       2.84715574      -2.91520974
O        8.92056996       3.32213998       0.73948005       0.93635104      -2.67519314       4.31811777
O        4.51140001       0.70295895       4.73371000       1.90033838       0.56764771      -1.16815254
O        1.32351005       4.05178997       4.23655002       1.85301040       0.31618643       1.83177500
O        1.53308998       5.96065000       9.20595004       0.32731344       2.88986559      -0.41209756
O        6.20284005       3.42393005       0.17558105       1.16823837       2.72873823       0.44190989
O        6.07089002       5.89711002       8.57107002      -0.56847818       1.14705991       0.35162742
O        0.52858900       2.35993995       8.83078998      -0.13074971      -1.32061530       2.86953751
O        7.56613004       1.38129998       3.04826001      -0.64741656      -3.06187633       2.00536281
O        4.42038001       8.98433997       7.81273997      -0.52784994      -1.87935438       0.69760605
O        7.02281002       9.62193005       8.36987004       2.23457215       3.54987201      -2.20944589
O        7.40046996       6.45879995       6.02273999      -5.55618274      -6.60908734      -0.29366662
O       10.05139995       9.29051996       3.08516996       0.50899062      -1.51728324      -1.21782982
O        1.81313996       6.64834999       1.10331000       1.15874274       3.05170957       1.23451750
O        4.07819996       7.07317996      10.50409998      -0.01078778      -1.20026933      -1.76767459
O        5.15728998       3.51526003       8.67622003       2.11750573       0.13346151       0.24047551
O        6.52684997       6.64342998       3.21887997      -0.32504304      -0.17225566       0.75315184
O        9.36831000       6.30574999       1.49649001       0.27942839      -1.51916347       1.79468496
O        1.54049005       0.49838074       0.01018078      -4.02749393      -0.00021762      -0.29001069
O        1.21192004       9.35640998       1.96563996      -0.79772517      -0.75786763      -2.52858451
O        8.76704002       4.35209001       6.54960001       0.42345973      -2.26585262       0.03187032
O        3.28897004       6.58309001       7.14657004      -1.68621016       1.11279479      -0.16735058
O        3.66935001       1.35796996      10.15889999       1.16224196       1.25747540       1.90409187
96
Lattice="10.99746498 0.0 0.0 0.0 10.99746498 0.0 0.0 0.0 10.99746498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.77042729 stress="0.043362360234235675 -0.018059869520223124 0.00023484646144201186 -0.018059869520223124 0.04452214367875515 0.0018889266705744705 0.00023484646144201186 0.0018889266705744705 0.022552625254235643" free_energy=-2696.77042729 pbc="T T T" config_type=wetmd 
Hf       9.00286004      10.04719999       7.19420001       3.16864962       3.42511671      -1.77053299
Hf       9.98810995       2.69771005       7.59883997       2.07784312      -0.57186023       0.59726355
Hf       5.91527005       7.90826002       8.24281995       1.72604669       2.76952423      -1.22312049
Hf      10.55579997       7.43250001       1.69656001       2.61275115       4.00129317       1.84836036
Hf      10.94600003      10.97079998       1.53333002       2.63392762      -2.27015766      -2.29615633
Hf       7.16399998       2.32175005       0.85506302      -0.49971574      -3.90894900       5.81378820
Hf       4.03574005       2.59833003       5.71293001      -3.12064348       0.02723079      -3.30000151
Hf       9.36859998       6.38477999       6.12129997      -1.98917431       0.11160153       5.44806124
Hf       5.22738995      10.53679998       3.03422995      -0.24582405       5.64135446      -2.87627332
Hf       9.59007001       4.66660996       2.81993995       0.70625454      -1.22606857       2.13579052
Hf       6.74900998       4.49376995       7.28175996       3.48330145       1.18933492      -5.19701383
Hf       6.44512000       7.42342996       1.44725001      -4.00245854       3.24289029      -2.02790927
Hf       2.79628000       8.85259001       0.49640995       3.01007790      -0.36834506       6.51760143
Hf       7.91760996      10.41160000      10.16279995       2.83211891       2.35481424      -1.07992675
Hf       6.92188001       8.00295996       4.73534995      -1.57194877       3.97118680       1.40250479
Hf       2.83720003       4.90204996       3.44696998      -6.41877241      -3.68280061      -5.34465948
Hf       1.41193000       5.22952005       0.20795502       0.64487082      -4.76117381      -1.17857609
Hf       8.40735995       4.84939003      10.39729999       1.49573463      -1.56553230      -0.44212748
Hf       0.73369005       9.03764997       4.57045000      -5.02240335      -0.58332842      -1.43524797
Hf       8.11005998       1.17623002       5.05289999      -2.13222318      -2.10041898      -2.43553136
Hf       2.69523001       2.59014000       8.83633004      -3.79110935      -2.93076329       2.36829581
Hf       0.56786796      10.52319996       9.23841001      -1.29135445       5.01440167      -0.16854444
Hf       3.46003002      10.79920004       6.45439999      -1.13790983      -0.08874814      -0.55651532
Hf       0.59727199       1.78977001       4.15919001       2.51390177       2.89312619       1.68575223
Hf       4.91503005       5.27599995      10.36909996       0.52621405      -1.80523809      -0.20926268
Hf       3.47477003       7.50889005       5.05131998      -0.21294538       4.85446652       2.01999193
Hf       6.06522995       4.74442000       3.38106998       1.17639221      -3.74567010       3.80379878
Hf       3.10651002       1.71539998       1.33129999       5.02338901      -0.80292876      -1.30692263
Hf       2.71109001       7.78866996       8.72725004       0.83418535      -2.79197447       0.39955873
Hf       6.16939002       1.81368004       8.27579002       0.19199771      -0.29595527       1.38545611
Hf       1.72847003       5.10693999       6.41544004      -3.06870714      -2.49961717       0.50272477
Hf      10.35249995       7.14624996       9.46930003      -0.05599469       0.38197345      -2.68603284
O        5.08508000       1.35130999       1.92082999      -1.80678695       0.59550677      -0.60262232
O        6.67957001       1.05577995      10.46829996       0.70988477      -0.96771911      -3.23401440
O        4.35623005       3.26799999       3.91381996       2.19699204       2.54787735      -0.61390435
O        4.85821000       8.56063998       1.04305995       1.13835091      -2.94747988       0.10559099
O        3.71263002       5.62083998       4.86031997       3.14074520       3.17107110       4.37533117
O        7.46754002       7.59142998       6.49562003       0.82018588      -1.41332210       1.64591425
O        2.86868995       3.95266003       7.44910002       2.02886903      -0.20933974      -1.44228267
O        2.20136004       0.49639401       8.26993002      -1.09853604      -1.84134891      -2.28280246
O        9.93859001       2.95627002       4.05486003       1.17123630      -0.45290810      -1.15161842
O        9.82971005       8.73160998       6.05022995       3.40331100      -2.23157508      -3.06598704
O        7.64895002      10.26129995       5.75632996      -1.42060705       0.20583342      -4.01828245
O        5.16553998       8.36819996       5.99794999       0.18021464      -2.12735715      -0.38771955
O        1.37229997       7.08318005       4.01989996       2.54994132       3.08855658       2.22446581
O        9.44589995       6.01558002       4.34548003       0.14308062      -1.24875179      -5.16166787
O        9.96431000       0.62025098       8.58199002      -0.26028037      -1.22990234      -1.71580618
O        3.22029001      10.37869998       1.55857998       0.97766342       1.58480267      -0.01286228
O        9.60419999       0.09713500       0.10166299      -0.03497444      -0.50802085       2.67684455
O        8.68949002       3.27409005       8.85437996      -3.28766277       2.20072490       2.65964575
O        9.75350004       8.32160997       0.04923499       0.97806274      -1.95711984       0.88825442
O        9.70640999       0.80262304       5.96699003       2.47261463       0.96409392      -0.16626269
O        1.66119997       1.36362000       2.44077001      -4.71506586       0.70438181       0.61220133
O        4.33760001       1.44900003       7.82995004      -0.51505700      -0.59294618      -1.83943200
O        3.03264005       4.75851996      10.14030001       1.04112879      -3.02685343      -0.16302516
O        2.73096001       3.77812004       1.97885998       0.32753518      -2.53120287      -4.23712420
O       10.76515002       6.16074997       7.29413001       4.40664486       1.16889546      -0.60700724
O        8.88940997       6.18433997       8.68395994      -2.93249204      -0.58922592       2.45568664
O       10.62190001       5.41861002      10.51470002      -3.72671223      -0.68244842       1.11184683
O        7.56969998       1.51245002       6.96305001      -1.27915992       1.86633758       0.79387337
O        6.45081998       9.24272003       2.64714998       4.60299155      -3.06067602       0.60000157
O        6.73269997       6.07716000      10.67789998       0.84322660       3.07930749       0.12813332
O        9.82081002       9.04304004       8.71091000       2.54821548      -0.55191200       0.83113035
O        7.80413998       3.77389998       3.04501000      -2.33805955       1.81108578      -1.01130703
O        4.14446000       9.45680999       4.03187005      -3.34558529      -3.74342730       2.70676178
O        0.22133498       0.06913501       3.69695996      -2.74747427      -5.23908733      -1.12197856
O        0.74569301       5.40913999       2.49171005      -4.23903599      -2.89915141       0.00505309
O        0.42807698       3.76203998       6.69960002      -0.74449959      -0.98489255      -0.39483647
O        2.12293997       0.75018405       4.99516000       2.36010678      -0.07448441       4.34472880
O        6.89419004       8.97116996      10.03289998      -3.35935392      -6.01414200       1.62043184
O        2.03030997       8.99446996       5.94603997       2.34780868       1.68944064       0.61425609
O        5.64190002       3.11641005       6.32187999       3.51891919       0.64564722       2.00846801
O        1.79885997       9.05345002       9.91761004      -0.94799708      -0.61535766      -4.11439299
O        5.32692998       5.28539003       1.76399998      -2.11843812       2.26558440      -4.27509600
O        8.79742002       3.20680998       0.66370603       3.39022297       1.68476447       0.04350892
O        4.83028996       0.79851900       5.22565004      -1.26698109      -1.08313169       1.28162112
O        2.09608999       3.61732005       4.81645999      -0.65272914       1.22456757      -0.35199723
O        1.34772999       6.43175005       9.40705998       1.26290860       2.78432100      -0.39664814
O        6.61176997       3.83994999       0.06626632      -2.77731747       1.92971592      -2.39025168
O        5.58943001       5.85530000       7.85763000      -0.88156704       6.77127843       1.60472329
O        0.58299805       2.56218004       9.00899002       2.41971741       1.01536051      -0.57014702
O        7.38264003       0.80740705       2.94075997       0.69638044       0.84010887       2.20308118
O        4.46364999       9.37674998       8.27580003      -0.94452864      -2.95156817      -0.68218598
O        7.48178999      10.12730002       8.23810996      -3.32903971       1.07211219       1.19942105
O        6.55456996       5.09013004       5.19867996       0.57830702       1.73388060       1.93361035
O        9.92660002       8.69425005       3.11193001       1.49611088      -0.99960665      -0.76462503
O        2.02428996       6.56211004       1.13726996       2.90664508       7.08983969       0.97909575
O        3.95673998       7.10925999      10.27200005       0.16415324       0.86080197      -3.44906595
O        5.51310002       3.84876995       8.60437998       0.33714605      -4.23790587       3.79335743
O        5.96350999       7.00621000       3.31864001       0.83441753      -2.10975828       1.51998407
O        9.18784004       6.18440002       1.39393001      -3.95027774      -3.13588306       0.91861396
O        1.17010003       0.29401701      10.86659999      -1.37246147       0.19583374       2.12909769
O        0.98686797       9.05654999       1.34819001      -1.46143210       0.75214316       1.47049089
O        9.01959004       4.43518998       6.67190004      -2.86156244      -0.20706216      -0.56172251
O        2.41864003       6.88382999       7.02107000       2.38116308       0.62871843      -1.35474452
O        3.40993998       1.57711995      10.40280005      -0.05569848       2.41418967       0.26160105
96
Lattice="11.11301965 0.0 0.0 0.0 11.11301965 0.0 0.0 0.0 11.11301965" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.13134438 stress="0.05515246038597045 0.003125256900515622 0.008508721038004551 0.003125256900515622 0.054078933505306584 -0.0051526798623973535 0.008508721038004551 -0.0051526798623973535 0.04520696806437884" free_energy=-2702.13134438 pbc="T T T" config_type=wetmd 
Hf       8.66402995      10.07750003       7.23219005      -2.24902044       2.03619009      -1.82169196
Hf       9.93440001       2.66625001       7.43861995       0.86396908       0.60418345       0.80636474
Hf       5.70720004       8.75068995       9.13068998       2.90784955      -1.48592289       5.08243518
Hf      10.84889996       7.02169001       2.32347003      -2.85987772       2.20729129       0.36019720
Hf      10.72750000       0.02449332       1.98045001       2.99514791      -0.94670311      -2.64642478
Hf       6.16043999       2.38701005       1.79953005       1.20257548       1.31042497      -0.50780530
Hf       4.55072998       2.70706002       5.36800001      -0.89275793      -7.56929118       0.61734026
Hf       9.35196999       5.97187005       6.17640995       3.64436957      -3.36893084       2.04513869
Hf       5.08367996       9.99531003       3.08899995      -5.73088561       1.55998680       1.66236027
Hf       9.57286003       4.04584005       3.06050005       2.63937015      -0.45468775      -1.20292478
Hf       6.55252999       5.63166996       7.69462002       0.86630615      -2.95138821       0.91244753
Hf       6.66890998       7.77699995       1.65690000      -2.75453265       2.34589407      -4.59964130
Hf       2.58174005       8.31984995       0.36083297       5.12099154       4.77518843      -1.03330493
Hf       8.72740995      10.97629995      10.11349999      -1.88268062       0.94690277       2.07838690
Hf       7.49863003       8.31300000       4.63720005      -0.37159470      -1.82851529      -0.38438942
Hf       2.72118000       4.08005004       2.23332999      -0.67138120       0.44354099       0.02651164
Hf       1.44395998       5.37017005      10.46560002       0.82860037      -2.95228572       2.09253224
Hf       8.40395995       5.21227004      11.04070001      -2.58754810      -0.94486849      -0.94306860
Hf      10.76250001       9.05963000       4.82952997      -0.53752053      -0.68646345      -2.96055410
Hf       8.60348000       0.93419099       4.18084001       7.47849969      -2.48400271       7.16812617
Hf       2.56864002       2.93839997       8.47798000       1.80188935      -4.08256031      -0.94897083
Hf       1.16340002      10.96945066       9.65537998      -0.29884826       4.94757224      -0.69772237
Hf       4.23072002      10.49730002       6.12253003       0.01713033       2.37882234      -1.01182354
Hf       1.33675002       1.53029003       4.50553000       0.05543893       0.08769949       4.06800113
Hf       4.77564005       4.84054998      10.35149998       1.14271929       0.20550399      -0.22937252
Hf       2.85370998       7.30898001       4.57217000       1.40746281       3.07193831       2.68556229
Hf       6.20268002       5.16674000       4.33432004      -4.16505442       2.60551449       0.22042637
Hf       2.91060998       1.13455996       1.04492001      -1.40760429      -2.01924924       0.31717586
Hf       2.99291000       7.62987001       8.05740999      -1.36159630       3.21313314       0.45296507
Hf       6.39311995       1.76529995       8.47354002      -3.32070926       2.24257106      -3.19718673
Hf       1.74770004       4.66593999       5.81729995      -3.15176724       0.02375442       0.87901186
Hf      10.39929997       7.64810003       9.58191003       0.01728675      -1.42127873       3.61649999
O        4.71400002       0.53620498       1.92717997       0.69846721       2.14235560      -1.53252182
O        6.65175003       0.67058505       9.93414997       2.24596994      -0.93835983       1.15330476
O        4.01500998       3.39137999       3.61761995       0.94898944       1.89879093       0.36950389
O        4.67355997       8.48797005       1.74727997       1.44849637      -0.86536495       0.01242513
O        4.51902998       6.46108995       3.96781998       0.22794530      -1.64209664       1.52211724
O        9.02839997       7.81690002       6.04523998      -0.76095034       2.74490906       0.21403593
O        2.96966001       3.29564999       6.38011005      -0.09317069      -0.26939009       2.40907047
O        1.79542001       0.59128599       8.04219005      -0.13675775       2.09801646       0.49076829
O       10.26910005       1.68917999       2.97294001      -2.59898022       1.75599781       1.27206045
O       10.34530002       9.64810996       6.64359997       3.06666789       0.72165923       0.18974604
O        8.20668996      10.17110000       4.84033005       1.70887148       1.34792096       2.23816299
O        5.42229000       9.20549005       5.01213000       1.77917767       0.20013424       1.90229504
O        0.56036001       7.32076004       4.36148004       0.40537716       1.67569381      -0.97389708
O        9.29092995       5.34074999       4.38214003      -0.22710824      -0.72806372      -0.61502830
O        9.89285999       1.11577996       9.16730005      -0.64988045       0.13128196      -0.57495897
O        2.33431000      10.23650001       0.99544496       0.90871429      -1.27512980       0.27596401
O        9.18480995      11.05834415       0.89524497      -1.99638766      -0.11821831      -1.27075796
O        6.18471004       4.06823001       9.24275001       2.47954009       2.00689169      -1.29030080
O        9.54732998       7.52617998       0.52268999      -0.38045703      -0.35009212      -1.85971216
O        9.41087999       1.89882999       5.84768005      -1.02294641      -1.86683437      -4.03963751
O        2.03546001       2.25985999       2.90507002       0.09261784      -0.13634205      -2.61874427
O        5.34026002       1.25474004       6.70350003       0.22752802      -1.23895744       3.26861464
O        3.13104006       4.76918005       9.10322004      -1.91436851       0.61703396       2.27580426
O        1.79409000       3.33330001       0.39945805       1.51662291       1.94285171       0.52732427
O        0.25921596       5.35884999       6.73611997      -4.52601423       4.11426785      -0.34634182
O        8.07869998       6.39813003       8.55680998       1.23419377      -0.29408549       0.06946431
O       10.47910000       5.70545996      10.17559999       0.09368090      -1.45215445       0.02725691
O        7.84946995       0.89315194       7.36588001       0.98716028      -1.70101623       1.50098587
O        6.81311997       9.33166005       3.03701002       3.02441288      -1.17584468      -3.25694118
O        6.47242001       6.01498001       0.08158034       0.90068476       0.30986268       1.32744297
O       10.07160002       9.54405998       9.42686996      -1.26201919       0.90804379      -0.07692508
O        6.92712999       4.11049004       2.97081998       0.63495639      -3.41242876      -0.94144511
O        3.22943995       9.15410000       4.09683003       0.34649850       0.81342540      -2.33282328
O        0.32132196      10.98910003       4.27340002      -0.60998549      -0.87259374       0.01380328
O        0.26413703       4.82530003       2.31767003      -1.07690584       0.94204514       0.60623373
O        0.33769600       3.21640005       5.33855995       1.92545012      -1.60081894      -2.18222808
O        3.04659000       0.91994299       5.47999002      -4.41878367       0.37519399      -0.69795768
O        6.52037002       9.22103995      10.85890001       1.18437294      -1.17683441       0.72188845
O        2.46037999       8.87307996       6.41028001       1.90708207      -1.94759323       2.11031723
O        5.77008995       3.85733001       6.19707995       2.83669903       4.50264821      -0.49813815
O        1.69321001       9.27290996       9.47802997       1.40974350      -5.18784287       0.61437371
O        3.21817002       5.80216001       0.52072098      -1.44604911      -0.36248208      -0.04918912
O        7.63904003       3.30648996       0.23803299      -0.20233298       0.54062041       1.57593082
O        5.02998996       0.85898397       4.54303999       1.60145706      -2.33796571      -2.68859898
O        2.16605000       5.52378998       4.16173996       0.06223410      -2.59581994      -3.02170780
O        1.57842997       6.90675005       9.40061001      -0.94635698       1.22588054      -1.62005909
O        4.58178998       3.41910997       1.31586999      -0.63285102       0.41316559      -2.38725031
O        5.23609002       6.55321000       8.78467000      -0.81571757       0.85038681      -1.34042319
O        0.62550198       3.37388998       7.87647003       0.99733749      -1.14779649       2.09704191
O        7.35456996       1.42075000       3.16275995      -5.82953913       3.02607908      -5.18839297
O        4.82317999       9.92103005       8.04240997      -2.09097234       1.11700479      -3.17090559
O        7.53668001       9.01788995       8.34250996       1.37820571       0.61910693      -0.86741609
O        6.96745003       6.38402005       5.73483001       0.62285316      -0.12957668       1.85643074
O        9.27579001       8.01035002       3.59206001      -0.96282178      -0.99329223       0.36979258
O        0.97363199       7.46428002       0.78543300      -1.70844405      -2.60933603       1.03175111
O        4.05675004       8.31748999      10.10670005      -2.62608985      -1.29539976      -0.26871564
O        4.53719999       2.76210003       8.62695003      -2.17994530      -1.75518239       0.49137530
O        6.74950004       6.77253000       3.24038995       1.87060158       0.33367503       0.26232310
O        8.86956003       5.24842003       1.75159004       0.81298204       0.72010739       0.13794412
O        0.53604995       0.63410301       0.28483603      -0.21261424       0.48486863       2.49095743
O       10.80473170       9.25349996       2.49578996       1.40603460      -0.33306190       0.14456552
O        8.77816000       4.24436003       6.97361998      -0.73131446      -0.50228740       1.50129794
O        2.74108997       6.22339002       6.88045998       0.85937225      -0.44184472      -2.17351042
O        3.04526999       1.10843003      10.36559996      -0.53746187       0.36422329      -2.09444823
96
Lattice="11.12960175 0.0 0.0 0.0 11.12960175 0.0 0.0 0.0 11.12960175" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.85827633 stress="0.04800244506226664 -0.0051862805024897795 0.0063556311256841936 -0.0051862805024897795 0.04548187318050772 -0.006339098273028552 0.0063556311256841936 -0.006339098273028552 0.06243068591904397" free_energy=-2700.85827633 pbc="T T T" config_type=wetmd 
Hf       8.71916997      10.01610001       7.31599997       2.75000489      -1.70491042      -2.18919998
Hf       9.94304998       2.52536996       7.50030005      -0.50912406       3.43006018       2.59466610
Hf       5.88164995       8.83967005       9.18663004      -0.46427228      -2.68591092       2.92113316
Hf      10.84240004       7.28306002       2.30659995      -1.62274880       1.46083946       2.00840726
Hf      10.70679998      11.06990001       1.70293001      -0.67705178       0.11152414       2.50038184
Hf       6.17927999       2.61290005       1.91266001       2.57483668      -1.70927636      -0.28132143
Hf       4.65147003       2.51835998       5.51856996       0.40238141       3.82753883      -0.56555277
Hf       9.42503001       5.96764004       6.26725003       1.07918868      -2.15137573       2.17102571
Hf       4.86369996       9.77375004       2.99937002      -0.93565307       1.64911969       0.03810478
Hf       9.74853003       3.92492996       3.12510002      -0.30961600       2.96320415      -0.90378344
Hf       6.68221000       5.74366003       7.61805002       1.73474891      -0.55220599       1.38035830
Hf       6.54688005       7.76190001       1.56255001      -0.22588806       3.32283466      -3.08406898
Hf       2.51524002       8.50714003       0.24611200       2.03624908       0.31810892       1.72502108
Hf       8.53291998       0.05651745      10.02049999       2.15618511      -0.88034131       2.51064528
Hf       7.52414000       8.15897003       4.60116000       1.84911529       3.75371437       0.07820882
Hf       2.55135002       4.10964996       2.07545003       1.31126873      -1.55232761      -2.07905088
Hf       1.33927005       5.40771000      10.56709999      -4.40791912      -0.55764465      -0.33112182
Hf       8.33126996       5.19979000      11.04599997       0.65683173      -0.83221456      -1.42996039
Hf      10.70570004       9.23119998       4.94272002       1.00042032       0.31509706       1.57142630
Hf       8.59009997       0.96623496       4.21295003       2.84293630       0.64824642       1.05170854
Hf       2.38966996       2.61364997       8.49486998       0.21032765       1.64274321      -0.75021296
Hf       1.29278004      10.90280005       9.67210005      -5.26597718       8.88656499       1.08746383
Hf       4.45364002      10.56869998       6.04629995      -0.92249728      -1.48446036      -0.75395380
Hf       1.45597995       1.43755000       4.58749997      -0.14487089      -4.82361686      -1.10318294
Hf       4.67524998       5.05902002      10.42449997       1.18739810      -0.85484142       1.88340188
Hf       2.71464999       7.20844995       4.62405003       0.29254407       4.74188172      -1.87823013
Hf       6.17845005       5.38848005       4.25913999      -2.85658675      -1.70432843       0.58972495
Hf       3.18478996       0.89949597       0.99905605      -3.13969876      -0.59241604      -0.19513822
Hf       3.04426995       7.71274000       8.15989000      -1.20637969       2.19362627      -2.03596106
Hf       6.38039000       1.79738004       8.72434000       3.02774084       1.61908260       0.28806569
Hf       1.61245002       4.77340995       5.75486999      -2.27866910      -1.39848985       0.79598919
Hf      10.43439997       7.62611998       9.60473001      -1.66612956      -2.58677373       0.25269706
O        4.99940998       0.65152600       1.27410000       0.24576802       1.32233876       1.13994376
O        7.01836003       1.13727001      10.46520003      -1.65225584      -0.17987919      -1.16486889
O        4.68945002       3.81967999       3.90343002      -1.39197175      -3.17960032      -0.15650054
O        4.63423005       8.22337002       1.70226001       1.06203725      -1.06238789      -0.89816181
O        4.42979997       6.40039001       4.27464998       4.23924167       0.65139677      -1.80858053
O        9.03556996       8.34276004       6.12675005      -0.09839952      -3.43202549      -1.42658753
O        3.17137000       3.45251999       6.60299995      -0.86536787      -2.15877792       0.12714475
O        1.34406001       1.09349996       8.30894998       0.30639361      -0.13620019      -1.39148522
O        9.73485998       1.95361005       2.74271996       0.71287734      -1.29878193       0.97103874
O       10.93859998       9.66807002       6.87505005      -0.98634985       0.64841202      -1.61372743
O        8.94435998      10.33829998       5.00782997      -2.57570485      -0.01616917      -0.43463711
O        5.92242002       9.25035002       5.21323000      -1.02632162       0.00096466      -0.11652552
O        0.76849199       7.72621005       4.09104005      -0.23527573      -1.01264711      -0.19916668
O        9.32665001       4.58046005       4.88060004      -0.24889923       1.03176564       0.19005702
O        9.71927999       1.28235004       8.93589002       0.34225355      -1.15366924       2.38644725
O        2.56398000      10.13610004       1.36586001       0.80877773      -0.06688307      -1.54059063
O        9.33234001      10.41179998       0.61711304      -0.83143238       1.26510285      -1.32654366
O        6.21045000       4.54171001       9.10925995      -1.80175765      -0.91979008       1.05913591
O        9.18877004       7.02891000      10.82680001       0.25988626       3.02486513       2.61198856
O        9.06324005       1.92414999       6.00370996      -1.55534211      -2.39580997      -4.76052176
O        2.18294996       1.86761996       2.76087000       1.08149023       0.31958273       0.36026234
O        5.37271998       1.06531001       6.66218996       1.04318811      -0.26466554      -0.86471443
O        2.77684999       4.49982998       9.72314997       3.02009883      -0.66056038      -2.62763801
O        1.49791997       3.12351995       0.44555903       1.09590494       3.37626728       1.57654544
O        0.27420801       6.08959999       6.69382997      -1.31702264      -1.56756000      -2.23956364
O        8.33241998       6.47786995       8.66814998      -1.76828116      -0.33467737      -3.19942246
O       10.46820001       5.29347999       9.89716997       2.38237171       0.41791822       1.59344177
O        7.75215003       0.53019197       8.01641998      -1.68234698      -1.74947176      -0.40902776
O        6.81962997       9.69526998       2.61603003       0.35085759      -4.64060255       0.45213385
O        6.30030996       6.13499998       0.33143999      -0.50620893      -1.27811620      -0.69885803
O        9.53079005       9.47399002       9.04965002       0.29663750       0.23864643       1.14451873
O        6.89385996       3.93345001       3.10405005       1.52815420      -1.16395853      -1.67278628
O        3.09279001       9.29907998       3.70482005       1.11744686      -2.20544111       2.21485279
O       11.07649997       0.01419826       4.25427001       1.53750828       2.22832187      -0.63284818
O       10.95469995       5.48940005       2.98989995       1.57451098      -1.71655295      -0.53519868
O        0.70659003       3.09963004       4.90462996      -0.58549070       0.87249046       0.57901694
O        2.62340996       0.47081398       5.98818005       1.48306630       1.45424174      -1.71751494
O        6.94378001       8.96902997      10.84789995      -0.88275765       0.01501953       0.35576126
O        2.35267004       8.39724000       6.25078000       2.58266644      -0.92657050       3.05634213
O        6.25635003       4.20299004       5.94140000      -1.75028276      -0.69024338       1.50962862
O        1.73787997       9.25340999       9.48248001       2.22734769      -8.79961157      -0.02988857
O        2.90654002       5.80565002       0.94249797      -1.23212550       0.22508027      -1.41113521
O        7.98039001       3.31380998       0.12294203      -2.23180921      -0.28662010       0.82179657
O        4.84473000       0.26434596       4.01785000      -0.95867400       3.13098572       3.54450798
O        2.22795006       5.12612005       3.61988995      -1.02119871       0.66148700       2.57971873
O        1.35256002       6.87303002       9.01040003       2.14351327      -0.57373554       0.32734779
O        4.30886004       3.68611998       0.71275005       2.18584334      -0.81833896       0.65008874
O        5.03382004       6.91167000       8.25072002      -0.01968698      -0.35767134       0.26269750
O        0.43894003       3.36855995       8.07524003       4.49512355       1.05089298      -0.97935835
O        7.30728004       1.04809997       2.86177998      -2.52882665       3.04204817      -0.85783251
O        4.52885999       9.66146003       8.13597995      -2.27833858       1.52334890      -3.43962691
O        7.21628998       8.93826998       7.93883998       1.44450953       0.59446986      -2.16276187
O        7.36106996       6.45680996       5.70742995      -0.62351580      -0.09181814       0.63668130
O        9.24569006       7.71127000       3.40499003       2.01922317       1.82687689       0.98598960
O        0.71241605       7.39168004       0.29525598       0.25527182       0.10860629       0.20172039
O        4.04061995       8.35633003      10.18499995      -1.77129881      -1.99616925      -0.01113593
O        4.64303001       2.12482005       8.65827001      -5.49646592       1.31680722       1.21939911
O        7.26074996       6.80697996       3.21260996      -3.62968790      -1.03210138      -1.09974876
O        8.95829002       5.06171995       1.70721001      -0.10888986       0.35389981       0.00428716
O        0.59476903       0.61525896       0.31034995       1.10436029      -0.81412724      -1.44263911
O        0.10207804       9.32093996       2.36223004      -0.37282903       0.01637478      -1.03415358
O        8.80424998       4.22968995       7.47442996       0.36862556       0.70140171      -0.65368338
O        3.08517001       5.84092997       5.96524005      -0.33755752       0.79991155       3.56629627
O        2.93671003       0.36379797      10.24199998       2.57832262       1.94865767       0.56095195
96
Lattice="11.19411601 0.0 0.0 0.0 11.19411601 0.0 0.0 0.0 11.19411601" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.66381235 stress="0.057846660128970474 0.007709641159182741 0.002695579453558333 0.007709641159182741 0.06003011121955825 0.0006191977133611161 0.002695579453558333 0.0006191977133611161 0.0387035003662937" free_energy=-2693.66381235 pbc="T T T" config_type=wetmd 
Hf       9.04713001       9.13007997       7.51856003       3.97111458       0.59010772       1.53174013
Hf       9.88648005       2.37652001       7.88809997       1.12987618       1.45209846       2.00401010
Hf       6.16108003       9.08076004       8.30669005      -3.34613373       1.88383423       0.92661569
Hf      10.90300004       7.79760998       2.11333996       0.33202006       0.76335650       2.34993660
Hf      10.92930005       0.50479396       1.64384004      -1.29923371      -3.00810983      -2.41740179
Hf       6.28314996       2.61635003       2.28306000       2.16986984       0.54075288       1.16260357
Hf       5.04975999       2.70979000       5.41236002      -1.15846338      -2.06156544       0.59771197
Hf       9.76714999       5.51854001       6.58265996       2.74196065       2.68391507      -1.91319444
Hf       4.82733995       9.98266997       3.05944997      -0.31699958       0.30515082      -0.21332830
Hf       9.93513001       4.27728997       2.97066003      -2.75657910       1.25668983       1.20137654
Hf       6.66577000       5.42210002       7.69118002       1.29370750       0.15979059       0.68056708
Hf       6.60450998       8.03675995       0.70077898      -0.63736163      -1.90876728      -1.64080400
Hf       2.70025004       7.63763005       0.37962695      -4.51444830       7.31648428      -0.73770307
Hf       7.78160004       0.47855003      10.60269997       3.52786337       0.21961639      -0.62971829
Hf       7.68893996       8.71533999       4.25358005       0.18910692       3.01456404       0.00003636
Hf       2.56164002       4.26362006       2.24939996       1.54574065      -1.86333758      -0.25194799
Hf       0.75518305       4.87940994      10.42030002       1.88448605       2.70812845      -0.70885340
Hf       8.23398002       4.97983997      11.02520005      -0.55894070      -3.29945457      -0.52238782
Hf      10.99550004       9.20498999       5.03154996      -3.52769647       1.68588461       1.88560568
Hf       8.98569995       1.23278997       4.48729002      -3.36323820      -4.72984512      -0.45733199
Hf       2.40781003       3.03244002       7.95711001       4.15911453      -2.72403539       1.98999685
Hf       1.16902997      11.03910000       9.39828999      -1.94277554       2.25980161       4.51312107
Hf       4.54483002      10.51340002       6.30488995       1.77360032       0.68350533       0.49475332
Hf       2.19979995       0.77171004       4.26537999      -1.84033941       1.66964714      -0.13600048
Hf       4.39136999       5.27542004      10.81309998      -1.76366836      -1.67559201      -1.35411089
Hf       2.79204996       7.17243998       4.94102997       0.32421431      -0.82836321      -2.36181369
Hf       6.48468995       5.60467997       4.40766997      -6.44612560      -4.76401748      -7.64949773
Hf       3.29158996       1.07438002       0.92297703      -1.75922464      -1.33601025      -0.75915533
Hf       2.50609996       7.46935999       7.89966998      -2.39692318      -0.26112290       2.01168716
Hf       5.96195999       2.07924996       8.88128000      -5.62790203       0.06886392      -1.55044311
Hf       1.10779994       4.14275998       5.43509997      -2.38096178       5.12303331       1.06938471
Hf       9.83885994       7.42609003      10.08980001       2.17482654       2.13440504      -3.09989464
O        5.13566005       1.28397003       1.58830995       0.95986567      -0.82858701       1.30263424
O        5.88779002       1.03499006      10.46789997       0.99599140       0.50642624      -1.31432878
O        4.75485996       3.49291994       3.51788002       1.55274114      -0.85367434      -1.20493190
O        4.51071002       7.59297001       0.47260797       5.96469205       0.03824624       2.64870372
O        4.49267003       5.83960998       4.84043998       2.12454124       1.87935865      -0.81931510
O        9.68995996       7.77929999       6.06240994      -0.39250590      -0.66055450       0.35198243
O        3.88830004       3.60572999       6.62489995      -2.14375100      -0.39849139       0.61448370
O        1.09958996       1.02207999       7.97205002      -0.55852740       4.04252813      -2.82759811
O       10.22439996       2.03525999       3.45611996       1.93808050       3.02785395      -4.55574261
O       10.81730001       9.85733001       7.20469001       0.18223882       0.13940937      -1.66535992
O        9.19710004      10.31839998       4.89145996      -0.74947892       1.16241037      -0.07989869
O        5.88870995      10.00210004       4.94063997       1.03715911      -2.67397788      -1.78020172
O        1.06133003       8.26040003       4.05776004       0.91161595      -2.40085249      -2.55708700
O       10.27600003       3.93812001       5.25132001       0.28024756       2.11101020       0.32608529
O        8.58276002       2.02654000       9.43083005      -1.31365840      -1.84765215      -1.46900468
O        3.06900996      10.27829997       1.33011005       2.12468668       1.73731547       0.72346050
O        8.94826996       0.51018404       1.03570995      -0.91553649      -0.28067599       1.25196089
O        5.69185000       4.20528998       9.31606999       1.52967907       0.59451332      -1.74908710
O        8.64552005       7.35165005       0.33892705      -0.91109669       0.34671740       1.79591056
O        9.37792005       1.69994002       6.20515004       0.25680417       0.80743913       4.10142609
O        2.06234998       1.79590998       2.44632999       1.29961426       0.51758967      -1.14956051
O        5.59134005       1.08039003       6.64719997       0.35867466       0.76479199       1.16677950
O        2.94536995       4.41818001       9.52767001      -2.00662147      -0.40685873      -0.06366639
O        1.03379005       4.09252001       1.21177000      -3.80152735      -0.14794119      -1.48300566
O        0.57562103       6.04688001       5.92723002      -2.63712990      -0.64867798       1.80519584
O        8.50544002       6.51507000       8.81634002      -0.25024832       0.41762238      -0.68948394
O       10.17659997       4.70581003       9.94712003      -0.91937855       0.34375231       2.87769025
O        7.34793999      10.39469997       9.01033999       1.57805581       5.05889645      -0.52108347
O        6.85567001       9.73850996       2.75605002       0.30501580      -1.68606413      -2.36943381
O        6.53924996       6.09657002      11.09249997      -1.73964338      -0.34198472       0.76343846
O        9.20273997       9.29066002       9.55749998       2.82204828      -3.79844813       0.01726612
O        7.97051004       4.05837001       3.29104996      -0.93941507       0.75137605       1.33252567
O        3.73848001       8.57954999       3.60271004      -0.36424901      -2.71690950       0.86002366
O        0.49577195       0.16868402       3.68704002      -0.74687537      -2.95539501       1.24745866
O       10.15919995       6.24992997       3.27912005       1.61845682      -2.05591645      -0.45248898
O        1.86161004       2.51026999       5.22519003       1.49777171      -3.41472056      -0.29406092
O        3.12365001       0.26812102       5.94851004      -7.24627390       3.63126869       5.63830580
O        6.30372005       8.90584000      10.21179998       0.01323765      -2.28722917       4.89346154
O        2.48850997       8.65941005       6.21565997       0.41547912      -1.38754316       1.59917567
O        6.47358001       3.71109998       5.94344996       1.96804298       3.49396656       2.03243118
O        1.81135999       9.39855999       9.91556998       1.50809063      -4.09327584       0.04709270
O        2.66707997       5.88177005       1.07201997       1.57447396      -1.60455233       1.16144941
O        7.49473996       3.10936005       0.40216395      -1.53974252       1.36380413       1.08675883
O        3.93448002      11.13443973       4.28104997       3.29683214       0.35768648      -6.73546846
O        1.96386997       5.08889003       3.98090001       0.18879590       0.30412581      -0.92432926
O        0.59437902       6.65242001       8.95340996       0.35049084      -0.30892265      -0.46979064
O        3.68719002       3.50809995       0.76854300       2.48310891       1.59143196      -0.35455768
O        6.07378003       7.22685995       7.84790996      -0.67695398      -4.35130284      -0.46502156
O        0.44342905       3.64225001       7.92500999      -0.34585646       0.03843726      -0.93587689
O        7.17474004       1.66852004       3.89013005      -1.95310308       0.39382494      -1.60746456
O        4.15180998       9.75428000       8.16364996       2.94409242      -1.83492990      -0.99425595
O        7.39558998       9.33857005       6.69081001      -2.02968117      -0.83412311      -1.22708491
O        7.54295000       6.13794000       5.63054005       5.64552159       2.12246113       8.46569629
O        9.68877002       8.67309004       3.28075003      -2.43129154       0.29461808       1.36611452
O        0.47657594       7.12530995       0.25037096      -1.32271287      -1.24224504       0.59238003
O        3.15960999       6.84879995       9.97550999       0.88575486      -1.47616218      -4.20156257
O        3.86176002       1.92775002       8.66108995       3.25059465       0.61401336       0.15054079
O        6.76083995       7.15719998       3.22453004       0.76342500       0.57611890       0.09678715
O        9.04538003       5.01621995       1.45235002       1.35352394       0.12994579      -1.70576812
O       10.81571996       0.48836100      10.75029998       2.45737011      -0.11768347       0.06982672
O        0.16143203       9.70831998       1.60080001      -0.81184915       0.46245972      -0.25045209
O        8.96226003       4.29986000       7.97364003      -1.05641378      -1.13657780      -3.22362261
O        2.88540004       6.05064997       6.64490003      -0.15122241       2.01839063       2.65429070
O        2.29947001       1.21486998      10.44880001      -0.06255746      -0.90729025       1.08369784
96
Lattice="11.21229278 0.0 0.0 0.0 11.21229278 0.0 0.0 0.0 11.21229278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.54041299 stress="0.05185830756818394 0.008808379348934262 -0.005657489949812155 0.008808379348934262 0.05049784509375859 0.021070757057448132 -0.005657489949812155 0.021070757057448132 0.06151471332841459" free_energy=-2695.54041299 pbc="T T T" config_type=wetmd 
Hf       9.38956001       9.07720998       7.62090996      -0.23461342       3.77938372       0.60581920
Hf       9.78685000       2.43227998       8.21134998       0.44458832      -1.71168658      -3.94602146
Hf       6.21058001       9.02158994       8.29283004       3.14098433      -2.73576499       1.49535475
Hf      10.92300004       7.69527998       2.25460001       2.25631853      -0.66757440      -1.01354678
Hf      10.84810002       0.67409100       1.45193002       0.81097971       0.18643874       0.57406861
Hf       6.34092000       2.46794999       2.34875995      -0.76386680      -0.02164202       2.99822939
Hf       5.08704000       2.77269001       5.37726997      -2.17722409      -0.67579980      -0.21908367
Hf       9.91681001       5.56779003       6.53390004       0.40436981       0.90748007       0.81436328
Hf       4.83403999       9.96857997       2.76117005      -1.22942674       0.03764515       4.73655012
Hf       9.80568004       4.47503998       2.94054005      -0.61194698      -5.90056439      -0.78786913
Hf       6.83280004       5.33567001       7.66845995      -2.24053689       1.13946414       1.28394051
Hf       6.78384997       8.04937002       0.77999503      -1.95908680      -6.45093159      -4.79331926
Hf       2.71823998       7.55791000       0.34973002       2.79140997       0.37613477      -1.03129764
Hf       7.68982004       0.55271704      10.67250004      -0.56703392      -0.89494943      -5.57043698
Hf       7.75325998       9.05746995       4.11029995      -2.34693621       2.68964507       2.73192846
Hf       2.65594000       4.03647003       2.30206994      -2.68657211       0.11331458      -1.79767527
Hf       0.63437605       4.85655001      10.37939994       0.04022996       0.89607332       3.53649305
Hf       7.92740999       4.54146003      11.02790001      -0.87779940      -0.48794240       1.16113682
Hf      10.94879998       9.01087996       5.12069997       4.32141176       3.42727876      -0.13644860
Hf       9.05510999       1.33172000       4.51981997       0.03019835      -2.81287828      -0.32123635
Hf       2.45592996       3.01574000       8.02978999      -2.23766416       1.01560146      -2.51970405
Hf       1.04939997      11.20398828       9.39601000      -1.48026573      -6.37958640       4.15151499
Hf       4.24177002      10.67119998       6.40593998       1.66198986      -1.54914069      -4.37263992
Hf       2.18130996       0.85927704       4.24791996      -1.78217734       0.10820540       0.62445856
Hf       4.35402996       5.15023001      10.85230003      -1.09401346      -1.83943981       0.63694830
Hf       2.94494996       6.99157003       4.73185003      -1.13530267       2.10412114       3.65031368
Hf       6.65765999       5.71736000       4.42706000      -3.87770582       2.61005076       0.84113212
Hf       3.37176001       1.11152997       0.98545604       1.06924605      -0.25256904       1.56183730
Hf       1.97499996       7.34429003       7.97601000       1.61034728      -1.19989589      -4.26457885
Hf       5.85884994       2.08530998       8.55526003      -0.92089060       3.68047005      -1.82368141
Hf       0.94331497       4.18828996       5.30548001       3.95297193       2.33688771       1.83493999
Hf       9.87342001       7.52403004      10.12899996       3.61720882       1.94754273      -0.44413867
O        5.67056000       0.89253797       1.43992995      -0.38162551       0.34031478       0.50196402
O        5.92696002       0.85279499       9.84999001       1.01006815      -3.10612342       3.99875797
O        5.01804997       4.02235005       3.62036996       0.80500893      -2.86896106      -0.17308602
O        4.55184004       7.57128996       1.15266003       1.44464081       2.74630717      -0.81347144
O        4.74721996       6.69513001       4.76315005       3.80967023      -1.67518138      -1.15483802
O       10.07510000       7.69992994       6.39848997      -0.29775494      -2.44116812      -1.69989096
O        3.75904000       3.57745995       6.65391003      -2.22084145      -1.92093167      -1.04385785
O        0.67559401       1.34920995       8.35669997      -0.28319664       3.65081866      -3.01077287
O       10.38570002       2.42461997       2.88305003      -0.91394729       0.88285188       2.38888760
O       11.09339998       9.85704995       6.83036002      -2.57942351       0.25194537       0.69647047
O        8.93421995      10.46130002       5.04077998       1.52862972       0.26327408      -1.93947871
O        5.84424997       9.82555002       4.57811997       3.65262138       1.55912477      -0.00151692
O        1.23345996       7.55540001       3.47606001      -1.10289940       2.36716250      -0.57496450
O       10.31330000       4.43261995       4.85361004      -0.43791830      -0.74613460       5.03635437
O        8.09181998       2.00776004       9.29346999       1.16625091       0.34715286       1.63373381
O        3.67254995      10.15750004       1.31223001      -2.74784790       2.63464089      -1.95187204
O        9.12478004       0.55988999       2.25130001      -2.45596837      -0.83456487      -1.03573858
O        6.57125996       4.07976999       9.14924997      -0.19056569      -0.36258257       1.28523250
O        8.74458005       7.84004997       0.39079101       0.86310240      -1.09143199       0.74266439
O        9.34170001       1.42051004       6.47717997       1.15393990       1.81109209       1.18430492
O        1.77822994       2.05398003       2.36545001       2.56047165      -3.27321121      -2.65234857
O        5.72467995       1.13622998       6.87088001      -1.74452696      -0.65881831      -1.59644246
O        2.25073996       4.10132002       9.69309999       0.58441997       0.15985624       0.10084816
O        0.79194599       4.13914996       1.33577998       1.45052518       1.43254349      -0.82557606
O        0.77645800       5.88175004       6.57432002      -4.21317090      -0.54358709      -2.49125760
O        8.81864004       6.95012995       8.58899995       0.68626299       0.33467124       0.46309136
O        9.83894994       4.67649001      10.40230004       0.06670774      -0.33824606      -2.54251193
O        8.17264996      10.75089998       8.86503999      -1.16056744      -0.96819157       1.55381156
O        6.49469996       9.27910996       1.94751998       1.35521233       5.21231842       4.56948558
O        6.13307997       5.52170000       0.15459195       3.34190762       1.37541506       0.44139551
O       10.41780003       9.53017001       9.53303004      -1.62639882      -4.42354111      -0.65582832
O        7.61712996       4.28130995       3.80566005       3.05208770      -1.99268390      -2.51998783
O        3.76516999       9.17591000       4.29624001      -2.09138995       0.44374539      -1.26581227
O        0.66725801      10.92149995       4.43627000      -1.26978877      -1.32619123      -0.55873501
O       10.45490005       6.10462004       3.32400002       1.17825647       3.84113576      -0.45984281
O        1.95363999       2.71515996       4.62299997      -0.59187031       0.68945461       1.52566249
O        2.95621002       0.76588201       6.26408003      -0.83554275       0.57201995      -0.42007614
O        6.83078003       8.94287001      10.27410003      -1.46547260       0.69915795      -0.67156817
O        2.03281996       8.65575996       6.15695005      -0.55960426      -2.22009361       0.46562580
O        5.96646003       3.87319998       6.51624001       3.88487415       2.81853643       1.15138121
O        1.71128000       8.78644002       9.17230996       1.21828132       2.24936180       1.61341414
O        3.22845996       5.80579999       1.17454003      -1.89968244      -2.43325554      -0.15301381
O        7.02868002       3.00766996       0.65887704       1.86416735      -0.29938737      -0.35677105
O        3.96556001       1.00549005       3.56581004       2.90222953      -0.99595960      -1.18674763
O        2.31445998       5.15433999       3.85232000      -1.24557239       0.11121605       1.35753313
O        0.76919300       6.27085001       9.08434997      -2.53584710       0.17878382       0.61920082
O        3.91669998       3.40148997       0.66891003       0.03601258      -2.26494387       1.65442751
O        5.80419001       7.03588000       8.38609995       1.66973376       0.38240006      -1.39470824
O        0.48675803       3.65856003       7.56382998      -2.01986066      -0.36720769      -1.28987248
O        7.13745003       1.66559002       4.33606002      -0.69433421       1.08936233      -1.98788004
O        4.59829997      10.06829997       8.15430004       0.17087945      -0.94743715       0.17339607
O        7.66517004       8.90379001       6.47009997      -1.11814240      -0.13589931       2.74962853
O        7.68909999       6.06514996       6.14749999       1.95332532      -0.02033925      -2.18046227
O        9.48353999       8.48995998       3.13537999       0.05624945       1.85964399       2.31730643
O        0.73726005       6.86242000       0.33818103      -1.34741800       0.66791527       0.64655814
O        3.60974003       6.62954998       9.92383002      -2.41512857       1.88450736       0.17745221
O        3.82101001       2.32977003       8.95645998       5.26634419      -2.51667420       1.94825341
O        7.28701002       7.29124994       3.50545999      -0.36792273      -1.86526849      -0.47777084
O        9.05425999       5.03119997       1.40547996      -4.22543501       1.02878833      -4.41989812
O       10.85700000       0.73057102      10.61400002      -1.21843499       0.89125587       0.94664582
O       11.18993547      10.04859997       1.43958002       0.79369438      -1.33939494       0.62438584
O        8.83319999       3.82938997       7.24494004       0.67456560       3.06407211       1.32174788
O        3.02642005       6.04037999       6.63504995       0.32055764       2.42250606       0.12166922
O        2.34027998       0.68061398      10.74130002      -0.19179012      -0.06131331      -0.70204245
96
Lattice="11.26967093 0.0 0.0 0.0 11.26967093 0.0 0.0 0.0 11.26967093" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.53416703 stress="0.026481856937105048 0.0148948316185541 -0.0021563462324615144 0.0148948316185541 0.0653005723100363 0.003972422495356388 -0.0021563462324615144 0.003972422495356388 0.03934709878522776" free_energy=-2692.53416703 pbc="T T T" config_type=wetmd 
Hf       9.19407996       9.48929001       7.49959997      -0.93838490       2.84829017      -0.43511817
Hf      10.19990001       2.69860001       8.25610998      -8.96918313      -1.92719299      -8.62648812
Hf       6.18934001       8.90792003       8.75165995       0.68537287      -3.79122673       0.45686545
Hf       0.07412908       8.04525005       2.43427000       0.76264386       4.23286076       2.31682852
Hf      10.23729999       0.23049599       1.38394996       4.23385013       1.13860555       6.78581708
Hf       6.32117003       2.26619998       2.59743004      -3.06366286      -0.07653186      10.49828055
Hf       4.41884000       3.04767999       5.60478996       2.42619649      -1.86624600      -1.27894157
Hf       9.84544001       6.58099996       6.76371998      -2.23703061      -1.01801741      -0.96727634
Hf       4.72332002       9.69904000       2.41876000       0.67796290      -0.43620524       3.65759618
Hf       9.78757002       4.53283002       2.22862994      -2.33703541       0.87492273       7.96379790
Hf       7.17007997       5.15387003       7.65008005      -3.07695424       3.01385389       0.07780336
Hf       7.15819002       7.31506001       0.99779897      -1.51381615       0.47014594      -0.90984152
Hf       3.32547997       7.76031997       0.41422600      -0.14263543       0.23003618       2.40124139
Hf       7.84566000       0.13623702      10.83439995      -5.07382512       0.40140977      -8.38326932
Hf       7.79239999       9.58668002       3.94669995       2.69578811       3.82710204       3.55118729
Hf       2.44040002       3.84446003       2.18231002      -0.25828989      -1.63831460       5.59779258
Hf       0.43632695       4.37776002      11.07859997       1.22334419       2.91262413      -6.54256589
Hf       7.78209996       3.48883002      10.89140003      -3.40131611      -0.59828442      -1.56910620
Hf       0.19828794       9.99285001       5.04891998      -0.68534523      -0.89946036       2.31851422
Hf       9.02596003       2.11001001       4.90323998      -2.73592909      -3.16275916      -5.25610409
Hf       1.80934995       2.25514996       8.24640004       3.76421916       1.12579956      -1.61795042
Hf       0.62260097      10.78350003      10.13490004      -1.03452057      -2.63007393      -2.07077185
Hf       4.61810998      10.52819995       5.85039001      -3.36317621       2.00834322       0.12193656
Hf       2.00545000       1.11729997       4.11686004       0.85824853      -3.04474099       0.79277546
Hf       4.31925995       4.60971002      10.61840003      -0.36951311       1.57999572      -0.94341075
Hf       3.03313005       7.29953998       4.89143996       3.07624494       0.67555178      -6.94716350
Hf       6.57444000       5.67579001       4.03671003      -2.13711122      -2.11587002       5.93694434
Hf       3.67355998       0.85522896       0.02393453      11.29372204       1.31228804       6.23978655
Hf       1.98026003       7.55130003       7.66919995      -0.47011458      -0.85067173      -2.36259753
Hf       5.70107003       1.94752998       8.53236005       3.81698537      -2.16966696      -0.46805164
Hf       1.10249996       4.46119999       5.60527005      -0.34209156       0.43096792      -3.51535654
Hf      10.73529999       8.05148003      10.25219996      -4.13824619      -3.09201229       0.73712806
O        5.29381996       0.42165305       2.15027001      -0.45875000       1.33642013      -0.61129936
O        5.66994004       0.63336497      10.10080004      -0.62577350       0.31741438       0.88100508
O        4.84174995       3.63535997       3.80748999       0.06280727      -0.73493440      -1.71647366
O        3.91837003       7.66870994       2.42151002       0.18125538       1.48705917      -3.18928867
O        4.79863997       6.35065003       5.03647995       0.01051255       1.02484959      -1.25803892
O       10.29509999       8.44704999       6.17812996      -0.37505640      -2.39209392       0.10485778
O        2.51592000       3.23885001       6.04971995       3.19784402      -0.51316267       3.51041973
O        0.12551900       1.31167001       8.52353003       3.50805818      -5.11379005       1.50796040
O        9.26569004       2.00679999       2.91136002       2.63158746       0.88973075      -3.85007995
O       10.06549994      10.88239996       6.20740000       0.84214589      -1.36687069       1.25408565
O        8.36065996       0.21402908       4.54593000      -0.62224671      -2.72936889      -0.98032587
O        5.83279005       9.94949998       4.58941999       1.74349491       0.30599934       0.82885047
O        1.28779995       8.12630997       4.07306001      -2.65074822      -0.65339791      -1.27858452
O       10.63099997       4.43973994       4.51317999      -0.06297463       0.23566601       0.49007722
O        8.11915001       1.83562000       9.65739000       0.90020488      -0.07680998       2.11457027
O        4.13763004       9.81352002       0.43435295      -2.43829213       0.39308286       0.58987574
O        8.49315004      11.01143792       1.19932999      -0.67947403      -1.38781128       1.76499440
O        6.53626004       3.79803000       9.23379000      -0.24280327       0.52997972       1.25593747
O        8.67044000       8.12810996       0.12537103       2.34700853      -0.68457529      -0.27361812
O        8.90533003       2.24565999       6.68268000       0.55494711       0.55663455       5.07075221
O        2.07587000       1.74402001       2.14980998       2.27423297       0.26580263      -2.29731616
O        4.94866994       1.01727995       6.96268996       1.45543322       1.26521711       0.93624041
O        2.28428003       3.67997998       9.51672005      -3.09596414       0.77304654       2.79984298
O        0.22177698       3.80968994       1.64267005       3.50959982       0.44202007       0.08301223
O        0.42937198       6.17067000       6.81625997       0.87857528       0.41613400       0.86561446
O        9.65635003       7.23651998       8.57927005       0.82577098       1.64612073      -0.18359252
O       10.71219998       3.42732004       9.70442002       2.50470554       4.91335202      10.44013564
O        7.88804997      10.00480003       9.20800995      -1.32536861       2.66541596       3.73568946
O        6.65667997       9.01446000       2.63749000      -1.01801117       4.29942268      -6.16421186
O        6.25542998       5.54068999       0.15816701      -0.03842991      -3.18743942      -0.06989487
O       10.19519999       9.82204000       9.17056996       3.64270719       0.24557006       1.71607815
O        7.58998002       4.39966995       2.96987001       2.16745638      -0.75081973      -2.74847121
O        3.45057005       9.70544004       4.09478997       0.88995750       0.51696709       0.34465436
O        0.37386401      11.01629999       3.49143004       1.27665048       2.34547477      -0.90379441
O       10.14519996       6.68873001       2.10638005      -1.69828185      -5.19818147      -0.29814917
O        1.34935996       2.81609005       4.17996997      -1.59039592       2.59003446      -0.11692639
O        1.96250996       0.38381299       6.03594999      -2.52682440      -0.71407398      -0.14849608
O        5.94118997       7.98610997      10.98349995      -0.46977565       1.78208160      -0.10174161
O        2.03363004       8.93811001       6.22742001       0.29733736      -3.49633098       3.93961427
O        6.32237994       4.14710998       6.39020004      -4.39009095      -3.66330115      -1.73175770
O        1.20442005       8.74306999       9.86720997       2.18347127       1.93194543      -1.79062927
O        3.01511999       5.11069997       0.89123601      -0.32266704       1.10288566      -1.59557818
O        7.10694998       2.16775005       1.03241005       3.77516131       0.89070653      -8.25895361
O        3.91429999       1.09746997       4.89522003       1.31909220       1.80530326      -1.72608807
O        2.52446004       5.15373997       3.84991005      -2.12462570      -0.09759690      -0.17488882
O        0.62784700       6.40357995      10.34090005      -2.13019300      -3.25501511       0.68457587
O        3.87350998       2.92076997       0.31579703       0.93297022      -1.82789971       0.79447322
O        6.43858997       6.94731002       8.05827001      -0.23216063       0.45882010       1.53831481
O        0.54585203       3.43450998       7.56674004       0.21354856       2.77928847      -4.02745564
O        7.11377005       2.24830994       4.44180004      -1.56248402       0.77288643      -1.42374287
O        4.66056002       9.68802998       7.93065000      -1.05821753       0.02459540      -1.69808566
O        7.26374998       9.15046994       7.17475001       1.93001283       0.43648501      -2.87578989
O        7.88409003       6.04826999       5.53042997       2.14906748       0.75048724       1.68368943
O        9.79303998       9.40224994       3.48482004       0.52557971      -1.79139122      -0.17213120
O        1.41815995       7.74160003       1.18418997       2.10754643      -0.40871357      -1.77640234
O        3.70491998       6.64698005      10.08720003      -0.35315486      -1.52581758      -0.01357845
O        4.20076995       2.85026995       8.84264001      -2.05903780       0.65063918       0.13549093
O        6.61840005       7.14356999       3.04138002       1.68695674      -2.41958572      -2.22857349
O        9.36908003       4.08431999       0.47041601       0.58018861       1.10204468      -2.07585865
O       10.74910004       0.73875803      10.85520004      -3.57684524       2.10658507       2.55422650
O        0.06027234       9.89201001       0.97192505      -0.73003592       0.15872019      -2.11891828
O        8.86853997       4.56599001       8.02940004       4.24538803       0.02805629       0.28364156
O        2.74785997       6.17546998       6.33064997      -1.87188739       0.52981722       5.14793467
O        2.13537004       0.64603997      10.63569999      -6.24710259      -0.54930342      -4.73816192
96
Lattice="11.2867472 0.0 0.0 0.0 11.2867472 0.0 0.0 0.0 11.2867472" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.23508087 stress="0.07674632732975653 0.004764299260707325 0.011858093984989949 0.004764299260707325 0.1041238014112957 0.010920345112303364 0.011858093984989949 0.010920345112303364 0.09382129549796013" free_energy=-2696.23508087 pbc="T T T" config_type=wetmd 
Hf       9.05906001       9.78778004       7.26941001       1.06820010       1.34996263       1.83970315
Hf      10.02700005       2.68396997       7.97918004      -2.91831879      -1.16263575       0.46308316
Hf       5.77626997       8.61109003       8.76819004       2.15399913       1.38624625       1.30226439
Hf      11.25791746       8.19797002       2.51095001       3.00265209       0.30460570      -0.64969409
Hf      10.16529995       0.01493158       1.95160004      -0.62453993       4.22704787       0.11701947
Hf       6.07955999       2.29459999       2.68385000       2.79000355       0.76836082      -1.12914253
Hf       4.29249996       2.99284998       5.83680000       5.92007367      -1.42937757      -4.20390923
Hf       9.81217995       6.94675001       6.62634996      -1.23152898       0.28837709      -1.01150584
Hf       4.83340998       9.74958004       2.32332996       0.55895400      -1.94161082      -0.43662096
Hf       9.90123002       4.55448004       2.47417000      -3.46687516       1.07758625       0.97195808
Hf       6.99362997       5.21913006       7.51610997      -2.92253857      -0.33938559       2.47444462
Hf       7.11309996       7.19559999       0.73472300       2.08891164      -1.34594895       1.49567198
Hf       3.54103003       7.82752002       0.29517496      -2.19998573      -0.93608757       1.14105361
Hf       7.80820004       0.26101303      10.93920004      -0.46337215       0.39038598       0.93326950
Hf       7.92934002       9.66541996       3.90719005       1.63591267       2.42447283      -0.25849909
Hf       2.57879995       3.87712001       2.42242004       1.13789838       2.12711752       0.14203584
Hf       0.59263098       4.32100995      11.02110006      -3.79574667       2.46803025      -1.35399145
Hf       7.98724995       3.48680996      10.86410005       0.69710217       1.59112432       0.42106910
Hf       0.16520502      10.10050002       5.21558003       3.98688422       1.76504578      -0.93707938
Hf       8.82075998       2.22323005       4.74194004       1.63267930      -0.20772183      -1.60434582
Hf       1.98199999       2.10904000       8.35991002      -1.86679132      -2.23704546      -0.93514639
Hf       0.61343798      10.70510003      10.30129995      -1.53477020       3.17322772      -4.34154317
Hf       4.85142995      10.49440005       6.03116005      -3.35061775       0.40486069      -1.70506691
Hf       2.07833000       1.19313999       3.82309995      -3.29852980      -2.52441677       4.52625196
Hf       4.25309003       4.49750995      10.48900002       2.16888833      -0.37212197       1.67726432
Hf       3.00135003       7.35231997       4.66189996       0.32014791      -0.77685878       0.63384579
Hf       6.46075001       5.42956999       4.28305995       1.94265509       1.27984881      -1.49311082
Hf       4.01435004       0.75027298      11.20838884       0.88468807       2.87025128      -1.19028676
Hf       2.22525004       7.50327006       7.78460002      -0.99319379       0.11962265      -1.92609504
Hf       5.73611996       1.75278997       8.69283001       1.95413013       2.58996508      -2.67988808
Hf       1.08529004       4.56509996       5.70201999       1.50856090       0.22698736      -0.59157795
Hf      10.72510004       7.99423002      10.25340001      -3.78681791       2.07516249      -0.61074480
O        5.34276000       0.69121406       1.54961001      -0.02371851      -1.25402779       2.06303166
O        5.63994999       0.35006896       9.92437000      -1.22942908      -0.15864058       4.45538810
O        4.54272997       3.28871998       3.22824999      -0.68361293       2.06763465       0.98742498
O        4.05742004       7.94822004       2.37106003      -0.04278339       1.83373092      -3.58065763
O        5.05738995       6.72914006       4.14316004      -1.11438758      -1.92273942       2.09009437
O       10.04050001       8.79588997       5.58508003       1.74149690      -3.39738042       2.08515213
O        2.87543000       3.29650998       6.78337006      -4.06324565       0.44226989       2.72841726
O        0.34547401       0.83543002       8.62657996      -0.25781531       2.26213103       0.53445481
O       10.35500003       1.92902000       2.97678002      -1.05476408      -0.34852429       0.12678881
O        9.87110998      11.07360003       5.85411997      -0.70650169      -0.42733986       0.84749613
O        8.18896004       0.44951401       3.78472997      -0.64152766      -2.91382358       0.04675410
O        6.34960998       9.96984001       5.06664001       0.93852415       0.26837349      -1.46056272
O        0.98764806       8.35707998       4.24660997      -0.71699972       0.35740491      -2.68432927
O       10.16490006       3.80334001       4.97626996       1.44791815       1.78341087      -0.81564686
O        8.05433996       1.81563999       9.64284996      -1.05181233      -1.17681360       0.07543902
O        3.65127006      10.18979998       0.57400299       0.72776293      -1.55718784       1.48026512
O        8.31188999      10.76770006       1.37222004       0.09332416       0.37240614      -1.88743834
O        6.16221995       3.72470005       9.06716999       0.33088517       0.03192793       0.90722332
O        8.88828001       7.71814997      11.24591118      -2.00933332      -0.00388960      -0.07581837
O        8.59239996       1.95545999       6.60689996       1.08954986       0.56033103       2.14723597
O        2.39868006       1.97949997       2.18021005       0.00000623       0.67427312      -3.67616165
O        5.37650997       1.20208000       6.72441001      -1.19832256       0.70809482       0.82999301
O        1.71346999       3.36498002       9.75709002      -0.34576361       2.53881759       1.91353564
O        0.53455502       4.66059995       1.71610996       1.45836638      -3.07596314      -1.14565689
O        0.46010899       6.49039003       6.83517995      -0.98116205      -0.81703738       0.30404920
O        9.74948004       7.88687996       8.26553001      -0.04382828      -0.95755044      -0.57419905
O       10.12390005       3.20000006       9.81989998       0.93923421       2.16847738       3.10220062
O        7.03699997      10.08520005       9.01750999       2.99140596      -0.58328480      -1.18909634
O        6.60929004       8.96319004       1.52003004      -2.30681535       1.43629367       3.21481528
O        5.94082995       5.14287002       0.25321998       0.31586860       1.35518832      -1.60051485
O       10.49170004       9.95711996       9.10860003      -0.22622075       0.43242443       0.33120234
O        7.93356996       4.14124999       2.60605000      -0.27582027      -1.40972729       2.93990527
O        3.93789000       9.14219999       4.65697002       1.47874981       3.74138698      -0.80010475
O        0.55631598      10.79319998       2.93294997       1.24582104      -0.11830240       2.57975505
O       10.38780000       6.63733998       2.82435002      -0.95768948      -3.59266326       0.12664030
O        1.86139996       3.05248994       4.36590998       0.24987425       2.46572134       0.06564086
O        1.29052995       0.75253698       6.01815997       0.29574716      -2.23036168      -2.90632830
O        5.53357003       8.40203001      10.67199995      -1.53393635      -1.89593266       0.98256735
O        2.09057996       8.69498002       6.21702998       0.22192251      -1.66588974       3.29554381
O        5.48206996       4.63572001       6.29387004      -1.00814837      -2.43363610      -1.59570019
O        1.62314000       8.78894998       9.29084002      -0.61769733      -1.12794209       0.13844890
O        3.13872995       5.14839996       0.83805001      -1.06999244      -0.40739512       0.09806306
O        7.74186997       2.03032995       1.01276005      -1.71271436       0.56521167      -2.49655096
O        3.86691002       1.09600997       4.51995004       1.28341012      -0.80241223       0.79651799
O        1.89030995       5.81963997       4.07702998      -0.85331623      -2.73750826      -1.31665120
O       10.97237924       6.30546999      10.90499995       3.44278603      -4.85503822      -0.58123446
O        4.35344998       2.90310003       0.47064799      -0.42489618      -1.98860876      -0.79973124
O        6.53593995       6.92990003       8.38274006       0.30328519      -0.87531793      -0.56639480
O        0.31455205       3.34391997       7.24420004       2.22573352       1.32472551      -0.63221250
O        6.98598997       2.88573999       4.51053001      -2.51071093      -0.64299474      -1.07375748
O        4.40105003       9.49828005       7.66036995       0.21422280      -0.36719995      -0.71073868
O        7.97985996       8.63685000       6.34406999      -1.95779873      -0.86099173      -0.19545136
O        7.88874001       5.65067996       5.91006002       1.05281463       2.21621614      -3.02865945
O        9.67228998       9.18168002       3.00746000      -0.91239805       1.67237487       0.59265301
O        1.80067997       8.07131003       0.89395395      -0.68473614      -0.31014791       0.07352465
O        3.35140996       6.12848996       9.61368004       0.11276670       1.53007965       0.13836803
O        3.98257999       2.32754996       9.09654002       0.68002079       1.14196907      -0.81944067
O        7.30649002       6.57616005       2.86940999      -0.18592453       1.00523635      -1.36246655
O        8.87251999       4.93347005       0.70336198       1.71585839      -1.79818798      -1.92032992
O       10.50580001       1.07675004       0.31825275       0.76469878      -2.93877281      -0.52288903
O       10.84009416       9.55430002       0.26414803       1.36874722      -0.19348117       1.78436366
O        8.62086999       4.63245995       8.15256005       3.28903891      -1.53462377       0.70239326
O        2.93588995       5.87006002       6.27279001      -1.14901005       2.45478341       1.11410033
O        2.47131998       0.85418396       9.84516999      -0.46572184      -3.66463495       3.23858944
96
Lattice="11.31210153 0.0 0.0 0.0 11.31210153 0.0 0.0 0.0 11.31210153" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.72988771 stress="0.06809123893315022 0.01527336563417166 -0.006318379202753126 0.01527336563417166 0.04708754998704823 -0.009670251605758545 -0.006318379202753126 -0.009670251605758545 0.06776522536309874" free_energy=-2695.72988799 pbc="T T T" config_type=wetmd 
Hf       8.82982001      10.11259999       7.36044001       1.63469835      -0.73063040       0.18468331
Hf       9.64560002       2.73027005       7.94904994       6.14096369       1.17213324       2.72130800
Hf       5.73466998       8.43181005       8.68986997       1.12938083       2.53958405       1.52300773
Hf       0.22666895       8.12730004       2.23056000      -2.40076451      -0.13397744      -0.30616064
Hf      10.10820004       0.20272304       2.67899003       7.01089233       1.06763192      -5.41651725
Hf       5.92222994       2.44509004       2.57058005       4.89617581      -1.59587002      -2.82262758
Hf       4.44343997       2.60568999       5.59732999      -3.04703584      -1.62695464       2.40256708
Hf       9.52978005       7.17740003       6.30036001       5.65719515      -1.07589280       0.73081669
Hf       5.01574000       9.78342994       2.33924995      -3.49018541      -2.94153702       0.21748686
Hf       9.71671999       4.73884001       2.89069997      -1.03105710       1.90304702      -3.25212667
Hf       6.75096004       5.00424996       7.51609996      -1.09117716       0.45294706      -2.49093707
Hf       7.04069996       6.83769004       0.71076705      -1.32578784      -1.28975801       0.28246998
Hf       3.00673000       7.73728005       0.17888901       1.34417483       0.07083362       5.21632444
Hf       7.75822995       0.52244500      11.08909996       2.42242273      -3.53027681       1.14785414
Hf       8.06181994       9.85306996       3.96905003       1.19572253      -0.66927804       0.46372778
Hf       3.19148999       4.21856003       2.65974000      -4.14843577      -0.77255367       0.73094977
Hf       0.40548398       4.31956002      10.75400000      -4.38667064       0.45810679       1.32909743
Hf       8.30144996       3.98162999      10.67230004      -0.47869279      -1.59706569      -0.09077546
Hf       0.65858603      10.03649998       5.41274997       0.25850455       0.61453833       1.31097178
Hf       8.88050999       2.08611996       4.52836999       2.47114881       3.66356285       3.02520177
Hf       2.08431998       2.06081004       8.58449005      -1.15229131      -2.96179814       2.08541599
Hf       0.27716900      10.83539996      10.01120001       2.14190519       1.67171230       2.30842250
Hf       4.94086000      10.73359998       5.69450999      -5.31421668      -3.06651813       2.37696936
Hf       2.09601997       1.16449002       3.73560999      -5.98180250      -2.24555380       2.48339417
Hf       4.31143001       4.39048995      10.56689999       2.09905338      -1.56793383       2.25594302
Hf       3.09318998       7.32489004       4.21919000       0.22790956       1.82893806       0.35629301
Hf       6.29233996       5.26270999       4.22128003      -1.21686808       1.92196393       1.52032874
Hf       4.24570003       0.82682096       0.23351402      -1.04657849      -1.98889703       1.91423194
Hf       2.25932995       7.35036002       8.16801004      -3.57145958       5.31936153      -5.71408848
Hf       6.11817002       1.64328998       8.75329998      -1.79845092      -3.78833526       0.83403524
Hf       1.13089002       4.60118994       5.85170996      -1.55365150       0.75292811       1.20802645
Hf      10.31179999       7.73729000      10.01479998       1.38890567       0.29736103      -1.85914729
O        5.67338000       0.46357399       1.93948006      -0.47099984       0.45313190      -0.18342738
O        5.86098000       0.13929100      10.35210003       1.77529094       1.21448332       0.80421011
O        5.03963999       4.12799999       2.62157998       0.12842417       2.11502096       4.01230937
O        3.89225002       7.72492000       2.19813001      -1.33368997       0.07882547      -0.72910848
O        4.88588002       6.65359000       4.65053005       2.59312637      -2.54787766      -0.91277281
O       11.27819995       8.25384999       5.88762000      -3.23817414      -0.27976496      -0.02660899
O        2.95050004       2.92262000       7.11504999       0.80127521       0.75969160       0.91831607
O        0.31873102       1.53890994       9.67191004       0.79252482      -0.34133529      -3.13298451
O       10.70500005       1.71283000       3.88449003      -2.25710656       0.93996620       0.81958007
O        9.99533999      10.77330003       5.97659998      -1.18816751      -0.22188291      -1.64051848
O        8.24140001       0.72851495       3.46482000      -1.14762477      -2.64090581       0.34081388
O        6.68182003      10.79500003       5.36462003       3.92634138      -0.76477942      -2.07143920
O        1.54066004       8.66147004       3.53032001       0.75187595      -2.21739147       1.44439984
O       10.02370000       4.12303997       4.66894004      -0.02568836      -0.01065770      -0.07172476
O        8.14100997       1.00961999       9.05097997      -2.09848822       1.95240483       1.03425411
O        3.72540003      10.31659994       0.96693604      -0.63324395      -0.25301701      -0.85187926
O        8.80924002      10.95579997       1.31637002      -3.47430539       0.31402581      -4.04222416
O        5.67779002       3.44172001       9.26736995       0.91559965       1.07475274      -1.42851110
O        8.60640001       7.26108006      10.79440004      -2.78495349      -0.27918399       0.64739146
O        8.75107998       1.99000997       6.66935002      -4.59538731      -2.70503504      -7.00086696
O        2.84773005       2.18985996       2.31674995       1.45465204       1.67482661      -1.45508179
O        5.16630996       1.10482004       7.11484999       0.19009686       0.73045376      -1.13379017
O        1.86558002       3.78387002       9.74143003       3.08112795      -0.50259607      -0.57172222
O       11.09571053       4.32016001       1.71315997       2.13130690      -1.30130990      -2.84959065
O        0.07208275       6.05195995       6.57249999      -0.14753036      -2.97276674      -0.13508424
O        9.29509003       8.09949003       8.02743998      -0.06506380      -0.31848498       0.07750720
O       10.04889997       3.27230998       9.81891001       0.50695234       3.74207708       5.17416451
O        7.00270000       9.90225995       8.06981002      -2.35208306      -1.62973433       0.55433283
O        6.73587004       9.16783997       2.73135997       3.56967628      -0.93477993       0.72531427
O        6.01944004       5.36657001      10.95005953       0.48390197       0.69030694       0.22838679
O        9.99519000      10.62920003       8.71677004       1.16288331      -0.38603151       1.88764601
O        7.68808994       3.56113995       2.71963995       0.83264862      -2.04040813       2.64953204
O        4.27075995       9.28339999       4.23460998       1.11169537       2.41326326       0.73578120
O        0.82566995      10.89819999       3.15227999       2.34412070       2.40287283       2.56695886
O       10.29830002       6.65735998       2.63395995      -0.09884786       0.25165695       1.22600412
O        2.56268002       3.00538002       4.79052998       1.19403799       0.33315922      -2.07007388
O        1.12585003       0.56151903       6.01111999       0.76762813       0.82582753      -1.35530373
O        5.40770002       8.18550001       0.42439849       1.48834088      -1.06601885      -1.94247927
O        1.88643999       9.77368004       7.07167000      -0.03785970      -1.54515835      -1.54837122
O        5.53765005       4.12739004       6.07784996       0.56692772       1.09989970       1.18810669
O        0.93157305       8.70368997       9.33610001       0.07657482      -1.91136805       0.41551218
O        3.37198000       4.93365996       0.85544996      -0.85182353       0.74823569      -1.67666753
O        8.00416001       2.24717001       0.33150102      -0.91433316       2.72764145      -0.36627127
O        3.51368002       0.59612705       4.91429998       3.58985101       0.45149809      -0.34784289
O        2.38792004       5.41042997       4.22285003      -0.46725148      -0.65630193      -2.79526557
O        0.01689315       6.01982001       9.72537997       0.24164579      -1.40214937       1.82349354
O        4.87979004       2.81847005       0.68464504      -0.06930338      -0.61259467      -1.99800681
O        5.94746996       6.65932003       8.09111003       1.14222112      -1.65466716      -0.25645633
O       11.28396336       3.23900998       6.91906002       0.82584127       0.62511962       1.09606980
O        6.16539001       2.27778995       4.45380005      -1.91491663      -0.37230070       1.25452651
O        4.28347000       8.90153998       7.74946997      -0.63785545       0.13840087      -0.87648154
O        8.50376000       8.37774002       5.36809002      -2.43962984       3.02939278      -1.98773480
O        7.77263003       5.59755001       5.88948005      -0.90980671       0.18982685       0.22243508
O       10.05719999       9.64684005       3.19094000      -2.35460191      -2.57835462       1.34357797
O        1.59504003       6.77955002       1.30724998       0.45495392       2.69058032      -2.37972401
O        3.41580998       6.94174995       9.59347996       1.39483553      -1.08925370       3.37317103
O        4.00896998       1.44346001       9.85854999      -1.45144734       3.99382261      -5.81180747
O        6.81727995       5.75686998       2.53367002       1.25637899       4.16043977      -1.79666462
O        8.60106002       5.04420996       0.81573804       0.24332231       0.66534573      -0.51162112
O       11.27869995       0.79702500       1.13009003      -1.38641595      -0.91562091      -0.86954126
O       10.72980002       8.68804001       0.29017000       1.39202369       0.71145191       0.99283387
O        8.28226000       4.20320996       8.41782999      -0.70699824       0.43869100       0.58036543
O        2.58997001       6.69037005       6.25998995       0.05030307       0.31971560       2.40055380
O        2.14744003      11.16242648      10.17450004      -0.16873641       0.04310301      -0.38704693
96
Lattice="11.34287598 0.0 0.0 0.0 11.34287598 0.0 0.0 0.0 11.34287598" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.67592258 stress="0.07958418524814864 0.0019263308363961368 -0.0002736190594150006 0.0019263308363961368 0.06631163303141367 0.018744926739103246 -0.0002736190594150006 0.018744926739103246 0.08411127026227046" free_energy=-2697.67592258 pbc="T T T" config_type=wetmd 
Hf       8.73093004      10.03349998       7.64915995      -1.66046782       0.88630415       0.44108155
Hf       9.84604999       2.54299997       8.52653005      -0.85310793       2.63077543      -3.36858539
Hf       5.93030998       8.52942997       9.10136999      -0.90813473       0.88584392      -4.08941813
Hf      11.25700440       8.43901999       2.50053996       5.66659992      -8.22343053      -4.64273700
Hf      10.91240000       0.05918565       1.82299005      -1.76445820       2.71005612      -0.63478757
Hf       6.49474998       2.33909000       2.12382002      -3.53545953       3.36364164       5.51925715
Hf       4.20165999       2.51294997       5.58476004       6.04511302      -1.91962098       3.89758484
Hf       9.63445000       6.77599999       5.67251001       0.68101829       0.08370607       0.12862036
Hf       5.29917002       9.37701004       1.88361999       0.68979710      -1.58900109       4.35001605
Hf       9.98759002       5.05804997       2.49033001       1.51983372       0.22589887      -0.15145817
Hf       6.47767997       5.06800005       7.46388996       1.05293598      -0.92065085       1.59365336
Hf       6.87707999       6.83244997       0.80010004       0.65585989      -0.51869091       0.76327634
Hf       3.11258000       7.34751001       0.50537798      -4.53175186      -2.39224310       1.44948570
Hf       7.74845005       0.81943295      11.01919998       1.16153171      -4.97510291       4.63966037
Hf       8.37078998       9.66783004       4.04034002      -1.82062944       1.58783653      -0.31451190
Hf       3.12640004       4.02669999       2.19335004       2.93582033       0.59239781       3.11563644
Hf       0.36110295       4.27107998      10.84329999       1.38049100       1.12215636      -1.04598525
Hf       8.02222998       4.29491000      10.59769996       1.64136617      -0.17127908      -1.31451522
Hf       0.61031104       9.73963997       5.42123003      -2.09915248       5.66167897      -2.16654638
Hf       9.14886998       2.30451998       4.59900003       0.85431966      -2.92907787      -0.68702794
Hf       2.37595004       1.97787997       8.92169997      -1.62365018       1.93619197      -0.19824802
Hf       0.11608900      11.08760002      10.27040002       1.36951739      -1.73510492      -0.70515614
Hf       5.15718999      10.62799996       5.54821999       2.40623252       1.08958600       0.12737288
Hf       1.66398006       1.21941997       4.05270002       0.82548171      -1.02735313       1.53004552
Hf       4.61251995       3.94006004      10.46139999      -4.23873914       0.45740798       3.51814933
Hf       3.11444998       7.56452996       4.39009999       0.29047295      -2.38168349      -2.64819260
Hf       6.32367003       5.63292995       4.40621005      -4.13835612      -1.84953585      -2.03442693
Hf       3.63868005       0.61904506       0.55958695      -1.99261775       5.16668174      -0.84058708
Hf       2.20819003       8.02925996       8.20116997      -0.32901901      -0.50283277       1.05106464
Hf       5.84516003       1.26373998       8.79745997      -1.10948338       0.45411716      -2.94693028
Hf       0.77399498       4.61733001       6.33621004      -2.23521808       4.26417486       2.72147062
Hf       9.65662997       7.68440998       9.41590000       5.65500977      -1.14787376      -3.04817120
O        6.17983000       0.66974896       1.31454994      -1.65913852      -2.12956527      -1.31052007
O        6.23008994      11.11027500      10.02759998       0.11309698       1.21448136      -0.28964096
O        5.16421997       4.17358002       2.82648000      -1.01161188       0.93153801      -0.75992132
O        4.31594004       7.55164003       2.36915996      -0.10766820       2.84013970      -3.33939943
O        4.78857000       6.70653996       4.85041998       1.97590959      -0.50102271       1.50499728
O       10.86500005       8.31742005       5.78470001      -1.92455137      -2.37959183      -0.38264891
O        3.11295000       3.30176000       7.70959003      -0.42603921      -2.56314862      -1.00874912
O       11.13618700       1.39926002       9.27030999       0.12345307      -0.61372558      -2.62319948
O       11.11649997       1.69566003       3.87520998      -0.38740521       2.21712857      -0.30206451
O       10.04299997      10.69140005       6.53168000       0.89799707      -0.37490852      -0.93476545
O        8.78287995       0.48081498       4.24650995       1.23399228       1.18271847      -1.13185087
O        6.96097996      10.80250001       4.95709996      -1.63338983      -1.76405714       0.19119894
O        1.76481006       8.66524004       3.57539996      -3.40364416       0.09691378      -1.31065743
O       10.82340005       5.27187997       4.77141005       0.47544261      -1.69712374      -0.79614673
O        7.85792003       1.75360001       9.33655999       0.49988695       0.79540340      -2.74982323
O        3.73861998      10.14990000       0.88788199       1.03316378      -1.38153800       1.08724641
O        8.84043995       0.25352405       1.36731995       1.45139717       0.59612952      -1.72562099
O        5.56386000       3.65133995       8.88534004       2.65925212      -0.85512384      -0.92758802
O        8.26181999       7.43909000      10.53340003      -2.58758223      -0.77349513       2.29521602
O        8.77900999       2.65566003       6.42337006       1.22602111      -0.64506285       1.85557308
O        2.74174996       1.77571998       2.13240000      -0.84585628      -1.10954469      -0.73415200
O        5.17427996       0.81596101       6.89607999       0.41510656       1.57890062       3.86649677
O        1.91633001       3.38326004      10.17050003       2.18891099      -2.76163791      -2.01527932
O        0.30161399       4.21598003       1.33099995      -1.89896068       1.34202008       5.31361949
O       10.64449998       5.92521000       7.18188995       0.92663153      -0.89025477      -1.01028717
O        8.73453004       8.11758999       7.63230002       2.34154384      -2.36461663       3.10620509
O       10.00469996       3.57729002      10.34440004      -4.10693581      -3.24755140      -1.72277861
O        6.75513001       9.64425002       7.32666997      -0.06141970       1.14229116       1.87403947
O        7.37280995       9.02634004       2.29844995      -1.79953233       0.24659119      -0.57251485
O        6.04884996       5.16077003      11.12885292       1.81975970       1.34187412       0.58912130
O        9.22406996      10.33959996       9.70303005       0.31888880       0.07500990      -1.06476405
O        8.80069995       3.62001002       2.90899999      -0.43180806      -0.65764945       1.57656299
O        4.88208997       9.59763998       3.96156001      -1.42106936      -1.58834554      -2.96297616
O        0.92279003      10.90420001       3.17201995       3.11231286       2.68578166      -0.16457220
O        9.69758002       7.11940001       3.32230002       2.16958397      -1.33344833      -2.28564366
O        3.12864003       3.16508004       4.38886997      -6.54171302       2.81960333      -4.48165897
O        1.31552997       0.57291097       6.04365004       0.92146166      -1.13407764      -2.54776459
O        5.66179995       8.21824996      11.12622796      -0.04114649      -0.88781067       2.82397966
O        1.94643003       8.61927995       5.91660994       5.36796788      -2.34157347       3.92260716
O        5.52438997       3.88898001       6.25707998       0.25675382       1.86927863      -0.35826535
O        0.42350499       9.03281002       9.04194999      -0.14185583      -0.77133490      -0.87335324
O        2.92197998       5.19185995       0.08315281       2.72203207       1.36098909       1.50272381
O        7.43467003       2.68665001       0.26835305      -0.19174532       0.48276157       0.18777494
O        3.93249003       0.84315703       4.60268998      -0.92908794      -3.26720729       0.93815759
O        2.65170998       5.67581997       3.40060000       0.07470053       0.28811975       0.09251474
O       10.99310002       5.67795005       9.87658002      -1.26517333       5.03404510      -0.40463901
O        4.48513003       2.80729999       0.92129595       1.38246544       0.49078458      -2.15067004
O        5.70945001       6.76822003       8.30143998       1.38979077      -1.29229272       0.14930510
O        0.12963297       3.12487998       7.30089997      -0.56836304       0.52345080       0.66700841
O        5.88700005       2.24794999       4.10227995       2.09383651      -0.22925970      -2.06709474
O        4.39672003       9.06943004       8.20202999      -2.48359085      -0.30360604       0.02097151
O        8.16191999       8.11278005       5.14168995      -0.10476729       0.43635459      -0.36337541
O        7.61548999       5.32972001       5.81630001       1.50876653       1.85716806       0.44325235
O       10.55509997       9.71034995       3.42520996      -6.63068440       4.79773723       4.13542126
O        1.20481998       7.16485000       1.38553003       1.79046099       1.41314610      -1.37752507
O        2.73276005       8.16601001      10.15519996       0.50644617      -1.46768045       0.01375286
O        4.21861998       1.85721003       9.96017997       0.37725832      -1.46695156      -0.59300285
O        6.65999005       6.32265995       2.67950003       1.93143076       0.84745561      -2.49420367
O        8.75088998       5.15664996       0.84603200      -0.55605123       2.19855654       0.14379466
O        0.18822402       1.35394999       0.17051201      -1.38811881      -3.90646210       3.84189465
O       11.26410005       9.78331005       0.50823695      -0.72126318       1.42273399       2.95770720
O        8.26473001       4.63714000       8.59801002      -1.76440843      -0.17470782       1.05884344
O        2.14406002       6.13736001       7.58778002      -0.84337427       1.54054001      -0.60439399
O        2.19528003       0.23130495      10.27229996       0.58107836       0.36975547       0.27243538
96
Lattice="11.36434329 0.0 0.0 0.0 11.36434329 0.0 0.0 0.0 11.36434329" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.9999269 stress="0.0767178706356517 0.00873204283995504 0.0009213358257986135 0.00873204283995504 0.06865217012408924 0.014171680584542955 0.0009213358257986135 0.014171680584542955 0.07830794983598853" free_energy=-2698.9999269 pbc="T T T" config_type=wetmd 
Hf       8.45397998      10.18250000       7.75723004      -2.64110863      -1.83921584       3.80793379
Hf       9.66134997       2.41153001       8.09148004       3.51749701       0.50172128       5.60277396
Hf       5.81775997       8.87469001       9.12372005      -1.34593227      -1.78526684       0.32505386
Hf       0.42935205       8.25927002       2.00492995       1.13227649       1.02762744       0.65699538
Hf      10.88300005       0.31534200       1.70611999       3.69713306      -0.86016276       0.08793702
Hf       6.44681001       2.42479004       2.54269999      -1.57970027       1.71500190      -5.05464598
Hf       4.92224994       2.44982001       5.63264004      -5.38796122       3.04405485      -2.07149522
Hf       9.30166998       6.63191004       5.04188000       1.43925018       1.92701723      -1.34844613
Hf       5.31659004       9.57877995       1.83141995      -0.83802065      -2.60813349       1.08810296
Hf      10.49560004       4.69086998       2.64242006      -0.30445768       0.64777225       0.10714370
Hf       6.74625000       5.29345996       7.64275997      -1.93064581      -0.82969645      -2.02325785
Hf       7.52759996       7.18877002       0.86874995       1.09787846      -0.20180269       1.46943433
Hf       3.07111002       6.80476000       0.61814800       0.09091455       0.64699714       2.09582225
Hf       7.31546995       0.12927202       0.13385674       4.70950908       0.29442745      -2.72183218
Hf       8.43020997       9.98375002       3.41150994      -2.57569730      -2.12087521      -0.00224952
Hf       3.25183001       3.77414000       2.72232003      -0.79481768       4.99429028      -5.06327690
Hf       0.27820401       4.56324000      10.63539999       2.03101821      -1.38886412      -1.30889933
Hf       7.80279004       4.12678000      10.76950004       2.57518652      -0.97726416       0.92450549
Hf      11.04472125       9.62071005       5.21038002       2.03882035      -0.84206766      -3.15915781
Hf       9.31906004       2.11633994       4.40170995       2.96292579       0.03077792      -3.54415371
Hf       2.12910006       1.53256999       8.80214004      -1.08827572       6.16481725      -2.35096725
Hf      11.34139823      10.58589998       9.89432003      -0.00515371       3.52791390       3.23382317
Hf       4.86658000      10.51570005       5.55354001       2.04125122      -2.33862112      -3.66875042
Hf       2.00804003       1.54299996       4.30890997      -2.05056393      -3.23733146      -1.04222555
Hf       4.39777004       4.04284001      10.64830000      -0.97030695      -2.06174963      -2.26213540
Hf       3.05283002       7.89764003       4.84252998       0.00673165      -1.84259036      -3.26099812
Hf       5.94516005       5.54215998       4.30599002      -1.34778106       2.37911134       1.10384910
Hf       2.68736001       0.79322696       0.70252904      -1.50440336       0.10798949       2.44404389
Hf       2.45707000       8.13245998       8.31554000       3.69481070      -3.48413366       0.07437234
Hf       5.94390997       1.32793999       8.52570001       0.05111480       1.42328175       4.05892836
Hf       0.29381805       5.50477004       7.07509000       1.56167023      -1.40140389      -2.84417398
Hf      10.50850005       7.45576004       9.54554004      -2.97370214      -0.12680935      -0.00003631
O        6.66027999      11.35903557       1.78379005      -1.75256655      -0.42769938       2.97394474
O        6.01284994      10.96850003       9.57455002       1.96926404       1.56170249      -0.34429805
O        5.22645000       4.25449999       2.68079006       3.70748403      -0.62836197       3.73429921
O        4.62742001       7.73873003       1.27497999       1.20112474       0.68671961       0.84156491
O        4.69813998       6.92538000       4.98481997       1.29689311      -2.25998432      -0.75458298
O       11.15610000       7.56371005       5.69222000      -1.18469278       0.84359649       0.08639881
O        2.78871995       2.14508003       6.80396995       0.57544935      -1.74055327       1.22587629
O        0.09245973       1.01668995       8.58925998      -0.03024529      -0.23520206      -0.02196989
O       11.07436127       2.19374999       3.42571003      -1.03618863      -0.15301972       1.33832933
O        9.55879995      10.22749996       6.37690998       3.96896410       1.22838282      -4.40244241
O        9.14655999       0.38127497       3.66576996       0.90141770       2.19209463       0.49745613
O        6.93476002      10.37409999       4.57875005      -1.72262696       0.68787971       0.62322480
O        1.59592996       8.64344994       3.71210000      -0.15273646      -0.56272556       0.36944137
O       10.65319996       4.89475005       4.80687004      -0.72342715       0.39845877       0.37509005
O        7.77205994       2.14516003       9.02306004      -0.84409920      -2.29019200      -1.34240748
O        4.22050004      11.02049997       1.29279996      -1.40479014       0.14164065      -1.31583839
O        9.22443995      11.02858434       1.17065998      -3.53704030       0.37887606      -1.51433916
O        5.39387996       4.16373003       8.49510003      -1.03604438      -1.11207125       2.36054952
O        9.51707997       7.79147001      11.10309999      -4.36876679       0.74758375       0.79933358
O        9.68779002       2.01271998       6.27226994      -0.76880675       0.44442801       1.24196533
O        1.80779996       2.53739000       2.31166005       2.34765311      -1.23749008       0.58639167
O        5.57412004       1.06470998       6.61143002       1.82480541      -3.76373270       3.09408465
O        2.26699000       3.33906998      10.08529998      -0.21238135      -1.33413527      -0.45591026
O        0.29128801       4.20400004       1.09518995      -1.36000505       0.54447726       2.64405949
O       10.17839997       6.37469995       7.79619997       0.83062050      -1.40000916       1.07057530
O        9.14379005       8.55542004       8.31221002       0.31374057       0.01542367       1.36839457
O        9.98213004       3.75155996      10.15410005      -1.43518417      -0.33338952       0.97025866
O        6.60999004       9.26670996       7.43155001       0.74164023       3.69068740      -1.26944215
O        7.65596999       8.76154002       2.03312999      -1.36992640      -0.17306710      -1.38285905
O        6.11294003       5.13322000      11.30346757       0.10490160      -1.07603389      -1.23441418
O        9.26027002      11.10669999       9.42162994       1.15445444      -0.39541500      -0.02480324
O        8.85109002       3.42368002       2.92003005      -1.81957676       0.36290354       0.58025045
O        4.67468000       9.29828000       3.92477005      -1.42808788       1.36249964       0.35646694
O        1.65734003       0.07535673       2.17933000       0.40776625       0.56435194      -0.67958261
O       10.42230003       6.81310995       2.79976996       0.15631596      -2.48980113      -0.14573541
O        3.00076996       3.26249999       4.48860001       1.46690461      -0.56536499       2.99100266
O        0.90851799      11.23787133       4.85339998      -0.38561910       0.05674383       1.73869775
O        6.04459999       8.89346004      11.12491226       2.93163269       0.06661057       0.67669497
O        3.48255004       9.05359000       6.40937995      -0.37224703       1.73329930       0.65484516
O        5.70594994       4.19911996       5.97650995       0.63509341      -0.64326952      -1.03428211
O        0.74739195       8.49238998       9.00293003      -1.36644085       3.53938369       0.53263207
O        3.33420002       4.70761000       0.66065303      -0.74064957       1.66111746       1.01329584
O        7.64037005       2.03410006       0.56213997      -1.67085924       1.48994580      -0.25286965
O        3.94407000       0.79117297       4.68548999      -1.28519368      -1.62456768       0.00362223
O        2.63659003       6.25277998       3.15587995       0.24866359      -1.50824056      -1.15347554
O        0.15037299       6.56505997      10.96430000       1.13926171      -3.12382912      -1.07776598
O        4.37734002       2.58679000       1.42981997       0.92679920      -3.12423111      -1.22886141
O        5.97955003       6.94759002       7.78221001      -0.52051391       1.68237439       3.27339702
O        0.17067096       3.66069999       8.23435995      -0.98688712       2.51723472      -2.43035631
O        6.18484996       1.68765998       4.18519000       0.98344827       1.41054308       0.68233428
O        3.93525002       9.06834001       9.13119994      -0.55881005      -0.30425664      -0.53473881
O        8.69375000       8.40329000       4.56120998       2.02221152      -0.36212792       0.48445039
O        7.63029999       5.84993004       5.75285002       0.73091864      -0.53808237      -0.31276475
O       10.89700001       9.67424997       3.10557000      -3.12940234       1.61275911       0.90829804
O        2.02142995       8.38894002       0.82891804      -1.06743795      -0.99819132       1.09977947
O        2.72510997       6.56050003      10.09629998       0.84175917       0.89057681      -2.52815348
O        4.47055003       1.86512000       9.68037001       0.15137160       0.55527086       0.00935076
O        7.02921998       6.39610003       3.09025996       1.72282151       0.49797242      -2.30737083
O        8.62888995       5.46225001       0.75801897      -0.78931389      -0.56434688      -0.65440523
O        0.41628203       0.96636795      11.32865357      -0.65506978      -1.19010930       0.83427223
O       11.36150004       9.80499004       0.46713304      -0.31862407       1.08035536      -1.57835118
O        7.98405995       4.42132003       8.88448005       1.16037267       2.24597618      -0.11137037
O        2.11705999       6.49629002       7.01267998      -1.63786581       0.90729893       1.00176674
O        2.21533997      11.34512937       9.79856998      -0.10108624      -2.12648092       1.69697756
96
Lattice="11.38244657 0.0 0.0 0.0 11.38244657 0.0 0.0 0.0 11.38244657" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.95185697 stress="0.05385719485590437 0.00010114218238878448 -0.00033805222406101414 0.00010114218238878448 0.06865930008083164 -0.005459580202607337 -0.00033805222406101414 -0.005459580202607337 0.07020256884277712" free_energy=-2702.95185697 pbc="T T T" config_type=wetmd 
Hf       8.60705996      10.48189995       7.95546998       0.90757987      -1.53689701      -2.91603779
Hf       9.91282998       2.59898999       8.00037999       2.26941130      -1.70099104       3.35053445
Hf       5.95553997       9.13927003       9.17951996       0.96268203      -1.40367639      -0.87711122
Hf       0.41964804       8.20982999       1.88711004       0.58985726       2.63712278      -0.27759763
Hf      10.63750004       0.43089595       2.07676995       1.13415482      -1.08057451      -0.99125698
Hf       6.25238997       2.60129995       2.15515004      -0.52540818      -0.87336204      -0.20078274
Hf       5.00610996       2.28952996       5.63290999       1.26250115       0.16841147      -1.28702504
Hf       9.09217004       7.02477001       4.56765003       2.33278846      -2.63353692       1.60320544
Hf       4.57426005       9.59846001       2.10014004       2.34448228      -1.24357738      -1.71734109
Hf      10.21540000       4.39807002       2.27356004       1.41188661       2.15719946       3.72727219
Hf       6.37385000       5.49659995       7.91040995       1.60841078      -0.20087274       0.65880572
Hf       7.76141998       7.27718999       0.95838197       0.86293655       4.55215368      -2.50473034
Hf       3.64156997       6.67462000       0.48092396      -2.50659145       0.90465150       2.53730961
Hf       7.39628999      11.12762660       0.26265701       0.50321154      -1.52202688      -3.86691194
Hf       8.03223001      10.21750006       3.21226995       3.82679765       0.51040820       0.91460066
Hf       3.51427995       4.26091006       2.75684996       0.85446378      -4.38182036      -1.95489015
Hf       0.30079504       4.05632003      10.36239997      -4.37953074       5.43378864       2.85311070
Hf       8.07616000       3.69269002      10.95120004      -3.16786790      -2.61212137      -6.60877339
Hf      11.00120006       9.46011002       5.03435003      -2.21465809       0.24572168      -1.81787677
Hf       9.16953004       2.35819001       4.59112997       0.01166649       0.65945939      -3.17216110
Hf       2.11708999       1.72536002       8.47651001      -2.31327006      -1.42840534       0.24668212
Hf      11.25476454      10.54760000       9.87645999      -0.16123759      -1.40439491       3.33722685
Hf       5.09941995      10.11480000       5.46886002       0.64997237       1.19152953       1.90060798
Hf       2.29125997       1.12846998       4.52207005      -4.49629230       1.59888102      -1.66034116
Hf       4.22529006       3.67176999      10.28630001      -1.82733744      -1.11984621       8.20201638
Hf       2.85980999       7.56892995       4.65384998       0.32308047       0.93329545       0.41779102
Hf       6.41098000       5.84581000       4.44506996      -3.70458549      -1.47719168      -0.63907028
Hf       2.16560004       0.85086804       1.15547005      -2.38605368       1.01549130      -0.03827701
Hf       2.92368999       7.73900999       8.78860998      -2.22603906       4.53669200      -2.80023095
Hf       5.99764000       1.56679001       8.84989000       3.29192705      -2.47655882      -2.30654384
Hf       0.00974064       5.96178006       6.55951000       2.23927513      -4.82280136       0.32878828
Hf      10.76859999       7.29118004       9.95688005       0.53731953       0.59470345      -1.13114886
O        6.21625002       0.30412304       1.55040999      -1.13940293      -1.29707505       2.75350711
O        6.38639005      11.06350006       9.50923005       1.38147816       3.58142347       1.27287068
O        5.51918000       4.36543006       3.05507996      -0.30139062       1.95669545       1.58236281
O        5.14457002       7.60536004       1.19704000       1.95189936       1.59232214       0.32206347
O        4.79914999       7.07907999       4.46796996       2.58734877      -2.79416208       0.39740001
O       10.29690002       7.64943003       6.23667001      -0.12064846      -0.29324798      -1.66720711
O        3.12555005       1.63644000       6.84750001       0.42480487       0.67051635       0.45301748
O        0.37070204       1.55826001       7.71461001      -0.58219478      -0.34061277       1.45198570
O       10.85289998       2.60890001       3.49735995      -1.72643367       0.14928554      -1.04059746
O        9.07638999      10.54119999       5.96455999       1.26299947       0.63557851       4.07029254
O        9.11246005       0.56202196       3.73878005      -0.38338869      -0.99491102      -2.38531928
O        6.25274999      10.06939997       3.74259999      -3.57812854      -1.08594505       1.14695396
O        0.97589204       8.06498004       3.93096002       1.13524347       0.40348083       1.60450783
O       10.64940005       5.41806005       4.56441002      -1.51523948       2.04461096       1.48453738
O        7.89658005       2.31251999       8.62865997      -2.99634750       0.37481033       0.82712971
O        3.48441002      10.82049996       1.27525004       0.75123303      -0.18130877      -0.60995127
O        9.17666001      11.23560003       0.68918802       1.89035823       1.78066031       2.25935577
O        4.97779999       4.43357005       8.93523000       2.47594367       2.03673638      -6.37861314
O        9.48310005       7.46162000       0.05485349      -1.18031071      -1.72635957      -0.29045291
O        9.29345996       2.99977004       6.34849003      -1.43859492       0.37993751      -1.03680047
O        2.20271000       2.16752003       2.54825001       0.41621932      -0.03172507       1.09363962
O        6.00742002       0.86085204       6.94842999      -1.97735910       2.04140550       0.27416666
O        1.76257003       3.54371997       9.47169996       5.97285845      -3.06816181      -1.66202886
O        0.08855805       4.32754005       0.92587495       0.92633693      -1.13657531      -0.39126580
O       10.77180005       5.58444000       8.71894997      -0.21777036       2.15174672       0.43584950
O        9.97091005       9.09728998       8.76067996      -1.68053705       1.98225799      -0.07202113
O       10.01569998       3.07817995      10.15760005      -0.59053837       0.85611797      -1.18656356
O        6.53747006       9.67925000       7.33936000       0.76664665       0.16169207      -0.32300838
O        8.01959003       9.18654999       1.59176003      -0.65470643      -0.78525241       3.30578206
O        5.86450999       3.96055006       0.02009081       2.68753972      -0.30829198      -1.71955789
O        9.34071999       0.52685339       9.11068996       2.08512019      -2.20595872      -1.37725420
O        8.31603003       3.79450998       3.59436002       0.29194459      -0.01024797      -0.54449231
O        3.58906001       9.13318999       3.54141002      -0.88493654       0.11696700       2.24332492
O        1.14052001      11.20515062       2.49624998       0.84463866       1.14006118       0.10067946
O       10.85010002       6.65039998       2.21314998      -1.90365296      -2.00665512       0.51538951
O        3.20999995       2.89503001       4.55085000       2.09243291       1.45834990       0.89090562
O        0.72834295      10.88821562       5.18875998       2.04669276       2.07670624       0.48393386
O        7.34952999       9.03464998      10.97789996      -3.27584324      -0.15038075      -3.37321765
O        3.80753002       9.00901000       6.15074005      -1.03045541      -1.24510773      -1.05520212
O        5.90124001       4.11119002       6.13903002      -0.71076147       0.57728674      -0.59072418
O        0.88882998       8.86008002       9.53595001       1.83094816      -2.39378612      -1.18223823
O        3.70247004       4.70652999       0.55553897      -2.56018463       0.60387870       1.10141065
O        7.45099995       2.09883004       0.51093196       0.95122206      -0.91291381      -0.29984573
O        3.87659996       0.37989496       4.91618999       4.03888048      -2.90022684      -0.18350954
O        2.93768004       6.07075002       2.62321002       0.10284527       0.06519509       1.84318759
O        0.82560903       6.31082005      10.76430004       0.38317169      -0.45996359      -0.43950744
O        4.47930005       2.59626003       1.62741998      -0.85376818      -0.81703643       0.50727744
O        6.10193997       7.26180001       8.64753002       0.00682284      -0.93302220      -0.66092407
O        0.30691105       3.99930000       7.00851997      -1.49271904       2.22443279      -0.09569793
O        6.31845995       1.86139994       4.11906998      -1.29755047       0.54875206       0.87220168
O        4.12064997       9.38706999       8.72045997      -2.90518412      -2.51158133       1.36826924
O        8.81092003       8.84527999       4.45232001      -0.76643368      -0.39777648      -1.26109534
O        7.33299995       6.56591001       6.08623004       0.86868134      -1.18303552      -3.03869949
O       10.59370005       9.69647995       3.01174004      -0.40333386       0.62664658       0.85267625
O        2.39506003       8.05934004       1.10871996      -0.46461925       0.17288811      -0.32633519
O        3.96115003       6.71852005       9.86176002      -0.85006553      -0.42251943       1.25291256
O        4.26495003       1.71520995       9.90858000      -0.25571734       0.69799598      -1.39260001
O        7.80673999       6.60444995       2.78665000      -0.62339780      -0.49129051       3.79904757
O        8.74430995       4.55831005       0.95837901       1.11537355       3.09258461       3.33549777
O        0.25548505       1.52914997       0.69268004      -0.16886229      -1.36493132       0.42738795
O       11.10755252       9.71153995       0.52157398       1.36766280       0.20530342      -2.18745902
O        7.61079003       4.94780998       9.23520004       0.30606587       0.04200392       0.26798309
O        2.13547002       6.77760997       6.59985998      -1.01748619       0.60476397       0.04639384
O        1.56991006       0.07877985       9.98260996       0.56901719       2.17611382      -1.18155475
96
Lattice="11.41054785 0.0 0.0 0.0 11.41054785 0.0 0.0 0.0 11.41054785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.09396366 stress="0.03577258422444208 -0.0010953442256096116 -0.006797344124620995 -0.0010953442256096116 0.026348129789162386 0.007349068727591809 -0.006797344124620995 0.007349068727591809 0.044388048082045765" free_energy=-2695.09396366 pbc="T T T" config_type=wetmd 
Hf       9.29582999      10.49389997       8.06618999      -1.30783994      -0.01250378      -1.18049734
Hf      10.26439997       2.66233995       7.82510006       0.91599485       0.64499237      -2.25188737
Hf       5.82343003       9.00164998       9.12046002       3.01267910      -1.66060716       2.14487370
Hf       0.45419400       8.49665998       2.08907003      -1.62280474       0.81729131       1.43872837
Hf      10.33080000       0.95361896       2.60926995      -0.08621799      -2.27375878      -5.48439835
Hf       6.11283005       2.45783999       1.88737000      -2.11407096       3.68495415       1.07815791
Hf       5.24547004       2.73340005       5.54424999      -2.32715059      -2.96529808      -0.28065618
Hf       9.12861001       7.22444996       4.48133999       1.98494064      -2.10751551      -3.92044600
Hf       4.32267998       9.56257996       2.65053003       0.34175378      -4.61714147       3.67128179
Hf      10.10889999       4.94629004       2.27449999       1.83241731       2.13043976      -2.60435727
Hf       6.30578002       5.39581005       8.10512004      -1.69214647      -2.79270327       0.58912454
Hf       7.52583996       7.58861999       0.65629101      -3.20320542      -2.03933989       3.49745952
Hf       3.43497998       6.85484999       0.50897102      -1.34974090      -0.66836505      -0.46987268
Hf       7.88770996      10.54110005       0.21271201       3.20069513       3.77867700      -1.17759385
Hf       7.34893002      10.23659999       3.30271997       2.65629996       1.85027955       0.78941078
Hf       3.08111995       3.94772995       2.68920996       2.66493555      -0.51288026       2.37887148
Hf       0.51993896       4.18753003      10.78939996       0.27915701       3.69708352      -0.36575298
Hf       8.23928001       3.73382006      10.51920001       0.61192625      -5.33256969       2.85475218
Hf      11.10880002       9.68422005       4.94551001       2.50131788      -0.04616963       0.02829931
Hf       8.52144997       2.64646000       4.25865996      -5.07309876       0.58414800      -3.79849664
Hf       2.38902001       1.46061996       7.89235999       0.73969511       0.23454140       3.59188071
Hf       0.64531304      10.51929997      10.13810004       4.43738323       2.33095609       0.70502295
Hf       5.16941999       9.95631004       6.26291995      -3.32267028       2.96100231      -3.54154893
Hf       2.28405005       0.76268798       4.96467003       0.58617200      -2.37121503      -3.92925827
Hf       3.60145998       3.49442003      10.29460004       4.92084906      -1.58468729      -1.89380831
Hf       2.84269997       6.80119999       4.87370001       3.49968645       4.21662958       2.96086307
Hf       6.45162006       5.36250004       4.56042000      -3.18016870       1.52509969      -5.28817763
Hf       2.26635001       1.00438004       1.53126003      -0.09648755       1.88778629      -0.61829784
Hf       2.69805998       7.91888997       8.11726999      -1.12233299      -2.29429000       4.25885622
Hf       6.22421001       1.30981998       8.77256999      -1.22843024       3.92573922       0.69015614
Hf       0.23897396       5.85988000       6.36883996      -4.09261631      -0.02175520       0.82431629
Hf      10.78829998       7.77694002       9.53639001       2.38820246      -5.48446373       3.47068719
O        6.55789003      10.97370005       1.34731995      -3.71016331       1.43213169       3.60095187
O        6.91462997      11.31477250       9.85669002       0.76842309      -0.54713679      -0.17904577
O        5.22551002       4.17114003       1.59301004      -1.49109960      -0.06229148       0.30374494
O        5.15602002       7.66724004       0.43021303       1.00190088       0.53823058       1.22727693
O        4.59780004       6.31786995       5.57408001       2.30890829      -0.54028751      -0.09172565
O       10.73469996       7.62600996       5.60355003       0.97500218       4.24669924       0.82199065
O        3.25276996       1.87359998       6.04876006       1.21288908       0.37354607       4.62911929
O        0.54628295       1.72579995       7.51801004      -2.08949366       0.31188549      -0.65515570
O        9.89382006       3.21044995       2.90035005       0.02844998      -4.18689198       1.76632485
O        9.60152998      10.81319996       6.12512001       1.43891167      -1.84288740       2.47748254
O        8.40543995       0.78920404       3.00759003      -0.45531506      -0.37373531       2.97758654
O        5.62047998       9.82175001       4.31548004       4.16276286      -1.69510901      -3.56323165
O        1.32437996       8.70677997       4.00113006      -1.71896374      -0.33542399      -0.70823577
O       10.26060003       5.51015002       4.76182997      -0.47215325      -1.05591920      -2.38447347
O        8.22005004       2.25552003       8.58120004      -0.74952740      -0.29830003       0.75713676
O        3.25690001      10.97890006       2.17025996      -0.19543353      -1.77069149       0.16218525
O        9.77462000       0.24800803       0.79749506      -0.57307603       0.24059128       0.47226573
O        4.46176999       4.35519000       8.78996001       3.71321706       3.64978512      -1.10055573
O        8.87678002       7.03792995      11.08810003       1.96222801       1.17157108      -1.12958686
O        9.21491996       2.25409998       5.81763005       1.91223494      -0.51600122       3.80914457
O        2.53314003       2.67803995       4.14640995      -1.03623160       0.82709349      -3.98539958
O        5.72749003       1.00864006       6.73269004       0.35899253      -0.73500775       2.71116041
O        2.07575997       3.52389998       9.13669005      -1.85926147      -0.91476806       1.85479157
O        0.49708797       4.18139001       1.38792998      -1.99067506       0.29989534       0.80288492
O       11.13840001       6.54222004       8.19976003      -0.29425999       0.06559025      -3.86420551
O        9.27137000       8.68122000       8.94245000      -1.67249019       4.22359360      -2.70893273
O       10.60219999       3.34021001       9.68598001      -2.26295673      -0.79765764      -0.11495709
O        6.54758003       9.87361004       7.57216998       1.94928970       0.73724177      -0.13873486
O        7.97637996       9.15919998       1.82112001       0.89229459      -0.57693409      -2.17451268
O        5.84859999       2.81640996      10.57100002      -0.79387589      -0.50673277      -3.18127863
O       10.67620002      11.34951123       9.12867003      -2.82099505      -0.63378638      -1.22809324
O        7.19487006       3.99493995       3.02937996       1.24595204      -0.85909896       3.74966999
O        3.94952996       7.75514005       3.55244997       0.79253029       4.09340886      -3.05559095
O        0.89801605       1.05292006       2.92962005       1.04565847       0.90502833       0.31749715
O       10.52689996       7.11081996       2.58666999      -0.09536805      -0.47483100      -0.52382850
O        4.60805002       4.12835995       4.26589002       0.01294758      -0.33438259      -0.89985481
O        1.42860002      10.55210004       5.74416005      -3.42893765       1.13684894      -0.33425773
O        7.05774996       9.09530000      10.68339996       0.42043229      -2.38036047       0.92884415
O        3.61747001       8.99804002       6.93444997       1.06503597       0.38492395      -3.23236986
O        6.52962005       4.09599005       6.09054000       0.98451106       0.53422637       2.55383311
O        1.12121002       8.72365001       8.96418002      -1.57328613       1.35545179       0.42926147
O        2.81613006       4.38869000       0.55981198      -0.11695271       1.36894143      -1.12207325
O        7.45679005       2.52317999       0.68161296       3.59712190      -0.15250550      -0.74821311
O        3.95541997      10.93290003       4.98803998      -3.29305625       2.35469588      -0.18856507
O        2.06261000       5.88109004       3.61338001      -1.28578141      -5.27825643      -3.97241766
O       11.39850094       6.00578999      10.39750001       1.36853555      -1.64500085       2.36384010
O        3.89401000       2.11303001       1.87207005      -1.39502223      -0.47564017      -0.78525384
O        6.21951000       7.22897995       8.26411997      -0.76007147       0.56196542       0.60695431
O       10.99799995       4.12554998       6.75345005      -0.49346738      -1.16656838       1.86325811
O        6.28293998       1.68442005       4.35990997       1.20130639       0.92031157      -2.05305944
O        4.02926995       8.97930002       9.20913995      -1.01745719       0.99046124       0.84257280
O        8.69196999       9.11418000       4.16473997       0.00986737       2.30946789       0.79132365
O        7.77833005       6.41300003       5.36136001      -2.01906749      -0.51930110       4.95315233
O       10.98210004      10.51030001       2.86292996      -0.65229799      -3.02942786       2.88991926
O        2.04125995       8.14152003       1.16021001       3.83090566      -1.54515363       0.29891817
O        2.99966997       7.09281001      10.15949995      -0.30085855      -1.42234272      -1.34849867
O        4.07410005       1.77029994       8.90161998       1.26033985      -0.44965643       0.96155141
O        7.49000000       6.63329002       2.92152997       0.86415845       0.39324366      -0.72692843
O        9.26384999       4.68335998       0.44695995       0.51786798      -0.50583332       1.70401465
O        1.72588998       0.76190795      11.09340000      -1.14917302      -0.53383191       1.83017435
O        0.12054696       9.21032003       0.22091003      -1.39250601       0.81857427      -2.21622816
O        7.76566000       5.12739004       9.46063002      -3.05214709       2.40573372      -3.50797039
O        2.13081004       6.15946998       6.81547995       0.55293445       2.36886551      -0.45931732
O        2.01787996      11.24189995       8.88939004       0.00068803      -0.34260683      -1.24397222
96
Lattice="11.50922662 0.0 0.0 0.0 11.50922662 0.0 0.0 0.0 11.50922662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.90440553 stress="0.07536406866910138 0.001180330998124124 0.007276824027165334 0.001180330998124124 0.036299717456219176 -0.007241111416422436 0.007276824027165334 -0.007241111416422436 0.06604723605139252" free_energy=-2689.90440553 pbc="T T T" config_type=wetmd 
Hf       9.58914004      10.50080004       8.25694004      -5.31028916       5.45714818       2.28836328
Hf       9.75433001       2.89368003       8.00312004       1.67529899      -3.97887754       0.05884611
Hf       6.75694000       8.33506996       9.04257999      -1.92158489       2.79556090      -3.70254229
Hf       1.64877003       8.05133001       2.04149004       1.83245958       3.91687880      -1.91766993
Hf      10.53240000       0.30231596       1.67400999      -0.65385678      -1.09115603       2.01252664
Hf       5.47087002       2.97125003       1.89184996      -0.15028243       0.02423816      -0.16334467
Hf       4.55173996       2.37027999       5.39503998      -1.12221191      -1.74237212       1.18883670
Hf       9.22975995       6.99751000       5.20087000      -0.33274289      -0.54309144       1.56338742
Hf       4.33886001      10.36570002       3.23841002       2.41229622      -1.60118545      -0.07870216
Hf      10.06889997       5.81985002       2.29700005       4.64652029      -0.59766081       2.64171265
Hf       6.73945001       4.78132002       7.71874996       0.53427456       0.84638840       0.62906769
Hf       7.68840001       7.29168998       1.05148996       3.01989953       0.20377698      -0.99357622
Hf       4.26336995       6.52135994       0.22811195      -3.12899864      -2.28520915      -0.44723409
Hf       6.95431000      10.51019997       0.35820695       0.70155890       2.02054244       2.25247240
Hf       7.94918999      10.42069996       3.55452002      -1.65184268      -1.06776270       0.99506480
Hf       2.08654003       4.83004997       2.91828998       1.18517981      -3.59759007      -0.48394910
Hf       0.55094196       4.19637003      10.47369995      -0.43599286      -0.86956839       3.40767820
Hf       8.48644000       3.94496996      10.95480001       0.26058123      -0.24904781      -1.84909964
Hf      11.12530000       9.61771998       4.83638005      -3.20047221       4.33751486      -0.72526566
Hf       9.05523001       2.51584996       4.06812996       0.22793071       1.53059343       1.12549906
Hf       1.79430995       1.63993002       8.56991999      -1.10443108      -1.85645799      -3.18858041
Hf       0.42927505      10.19580001      10.27420005      -0.12034345       4.27627609       3.48239785
Hf       5.40858001      10.33180005       6.48804004       0.73533156       0.36721228       2.42022088
Hf       1.65571999       1.51824999       4.76070999      -2.78290906       0.99647724       0.34753635
Hf       3.93129999       3.63915001       9.33991004       4.32881806       3.88818834       1.14971678
Hf       2.53763002       7.79931006       5.24523002       3.99704876      -0.72797911       2.30930867
Hf       5.60108000       5.12416999       4.70323004       2.55009885       0.97532325      -3.83186027
Hf       3.02864999       0.37888996       0.10124298       0.86582569       2.05822941       1.67478801
Hf       1.97036003       8.22108995       9.15025997       4.42927229      -1.76758712      -0.24863241
Hf       6.64433994       0.94226902       8.95810998       0.15254209      -0.12314817      -0.74858297
Hf       0.53891401       5.58636004       6.25455996      -7.11102045      -0.45554377       4.24261159
Hf      10.15960004       7.06593005       9.08426998       1.07645689       0.24494214      -0.46889960
O        6.15611003      11.32330001       2.39542006       0.38382341      -0.71431754      -1.94837514
O        5.85495996       0.16751702      10.67900004       0.95868150      -1.46180024       0.54100145
O        4.17173004       4.16478997       1.31622002       0.75551989       2.34164863       1.07414936
O        6.17096004       6.37882001       0.53185701      -2.31798037      -1.47774006       0.03736359
O        4.39037001       6.84638004       4.89242998      -2.22038500      -0.41430437       0.85122262
O       11.17049995       7.95226998       5.53655996       2.74464514      -4.95380335       0.11720368
O        2.65917999       1.51788998       6.56206002      -1.27279293       1.25021904       0.34250714
O       10.91594360       1.03583995       8.38152005       4.27925468       2.22090616      -1.25857550
O       10.10890005       2.12765997       2.36432995       0.30602537      -0.79005819       0.33030372
O       10.64829998      10.09640000       6.88572997       2.74213067      -0.60712192      -4.45152724
O        8.78452000       0.76733602       4.16369004      -1.78281639      -3.10876273      -0.62544542
O        6.86272004      10.43110005       5.24171004       0.83514744       0.44528582      -0.62690902
O        1.58809994       8.83000998       3.92858002      -0.65782463      -0.87766698       0.13540811
O       10.23709995       5.51244997       4.38279003       1.75466303      -1.15611049      -0.22800239
O        8.66361994       1.20838996       8.63814001      -1.07492880       2.06173061      -0.28346623
O        3.01399000       9.50279000       1.90572997       3.96558147       1.72940701       1.26195026
O        8.74369999      11.39209457       0.99800601      -0.27700402      -0.03369743      -0.29053190
O        4.90147002       4.34639003       7.82069995      -2.01088506       0.55199894      -0.78685270
O        9.61955996       7.11219001      10.83379994      -2.33582481       1.66029944      -0.80078927
O        9.56204997       2.57731003       6.01698995      -0.34958205       1.27220012      -1.00090606
O        1.02707003       3.51832005       4.17704995       1.47934400      -1.11657220      -0.51685710
O        5.48488998       0.62576102       7.36452002      -1.12161506       0.65121627      -2.19608135
O        2.01287005       3.30309003       9.52296003      -2.88192442      -0.23475434      -1.15036576
O        0.62408102       4.46254000       1.07936002       1.15350103       0.74842894       0.72659786
O       10.19389995       6.40974001       7.13122995       0.59729207      -0.53045177      -1.00757421
O        8.59090994       8.75491999       8.40414995       2.58471428      -3.99209772       1.12710415
O       10.34130000       3.14107994      10.19929996      -1.25738214       1.75224804       1.42473118
O        7.47972001      10.75959996       8.21482997      -0.79466232      -1.30323842       0.32722659
O        7.42473997       9.07029996       1.64656003       1.00815553       0.64713638       1.72557995
O        6.67074004       2.92347005       9.30425998      -1.70478712       1.28059862      -0.10553002
O       10.14140004      10.95899996      10.17189995       2.76039994      -2.45746700       1.10628961
O        7.00452004       4.53633002       3.15977001      -2.59268355      -0.80917429       1.48889320
O        5.61599998       9.06685997       3.48863994      -1.06471322       0.14092174      -0.97045543
O        1.45311996       0.62557504       1.04212997      -1.08866296       0.45478458       0.59586276
O       11.47779999       7.20183998       1.97795002      -1.40578217      -1.56011389       0.75827371
O        3.94787995       3.99541996       3.82356005       0.31737583       1.43091540       2.30111074
O        0.41501201       0.09397341       4.28490003       0.58596369      -0.27359864       0.36844501
O        6.73295995       8.49515997      10.89640001       0.61596404       2.34358750       1.88021877
O        3.88908000       9.99969004       5.23903000      -1.28913216      -0.42171563       0.13655290
O        6.11865003       3.54046001       5.78769002       0.21453337       2.87773884       1.56694785
O        0.04784938       8.49172999       9.47703994      -1.15429551      -0.51583492      -0.15494171
O        3.33465996       4.91088998      10.61540005       1.18554101       4.98328986       2.22164210
O        7.31360999       3.04451995       0.52849805      -0.89094580       0.10366537       1.32302059
O        3.30190999       1.31669995       3.98058998       0.34129944      -1.08571343      -0.50666656
O        1.65719996       5.80165002       4.78132002       2.56545787       2.85983675      -1.97286608
O        0.47546399       5.73790997       9.55504004      -1.21147404       4.63844941      -0.36018549
O        4.21125997       1.94103003       0.66376000      -0.78285805      -3.54708619       0.19173382
O        6.36402997       6.49149995       8.91608001       0.78878440      -2.54107708      -1.37598901
O       11.47621655       4.16775003       7.83800994       0.77713836      -0.77508304      -3.13733468
O        5.57639996       2.08212003       3.99912996       2.46507152      -1.23645725      -3.72624161
O        5.03824003       9.16190995       8.10900999       2.18034760      -0.74489071      -0.71104737
O        9.06751001       8.88554005       4.85677002      -0.75699985       1.87667413      -1.21052186
O        7.63616999       6.04927000       5.79734995      -2.90435993      -1.36032381       1.33806852
O       10.02269997      10.05320000       2.94810002       0.74979124       2.49400064      -0.24939629
O        3.21641002       6.41795000       2.06420005      -2.36141058       1.65606318      -0.84498261
O        3.36620997       8.27661000      10.73360004      -0.06022512      -3.44808159       0.55218322
O        3.85935996       1.88485994       9.27123000      -0.96650464      -6.22396445      -0.83624379
O        8.55979003       6.74656996       2.86481005      -0.95453195       2.15158093       0.23560542
O        9.21090001       5.54859999       0.71287194      -3.51929524      -4.34763821      -2.53885391
O        1.77422002       0.53976903      10.07659998      -0.64292251      -2.18167766       1.10431483
O        1.05463003       9.63391001       0.86142602      -2.95582655      -0.46458358      -4.10306308
O        8.35207001       4.34914005       8.73417001       2.88889054       0.98853911       0.61391120
O        1.84768998       7.60476994       7.35011000       0.60900097      -2.66620360      -4.58401630
O        2.09960001       9.96941997       8.62180002      -1.53543589       0.43475802       1.81307552
96
Lattice="11.47618537 0.0 0.0 0.0 11.47618537 0.0 0.0 0.0 11.47618537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.17235506 stress="0.06011369319688928 0.00861618162491165 0.012405875296117667 0.00861618162491165 0.05538091738955426 -0.004832631302617496 0.012405875296117667 -0.004832631302617496 0.06925923073611737" free_energy=-2695.17235506 pbc="T T T" config_type=wetmd 
Hf       9.09437999      10.35780001       8.19417997       2.04225923      -0.40415464       0.17737390
Hf      10.22770000       2.65458995       7.80173999      -1.15343763      -1.73428685      -1.81220200
Hf       6.50381005       8.54047995       9.03245001       0.11288596      -1.62855316       3.53659762
Hf       1.33179995       8.35685995       2.14297001      -1.33200242       1.76670600      -1.81254647
Hf      10.53920005       0.59737596       2.11509998      -1.15853771      -2.51728514      -2.18231191
Hf       5.63047005       3.07509000       2.13609004      -0.39161754      -3.03253382       0.19405308
Hf       4.66392001       2.36135000       5.22636005       1.18245089      -0.19700177       1.86868499
Hf       8.85285001       6.96383994       5.11053998       2.20119164       0.83825531      -3.94023840
Hf       4.84460004       9.92433002       3.40332004      -3.99719257      -0.69672484      -3.21943587
Hf      10.27710004       5.75594997       2.54547002      -3.95451747      -1.58903243      -0.20505442
Hf       6.71545995       5.12368997       7.42763001      -1.88314316      -0.23707185       2.36035188
Hf       7.46116996       7.15842004       0.98740399       0.23653378      -2.60701677      -1.60672462
Hf       3.93271004       6.18100998       0.22757597      -0.81784640       3.59847040      -0.70980224
Hf       7.14298997      10.47939994       0.73378201       0.16597540       2.83357323      -9.23074078
Hf       8.18710995       9.98012001       3.50263001      -0.92572951       2.74537189      -2.21878337
Hf       2.52559005       4.53120998       2.72847994      -0.10509908      -1.40753214       1.75859142
Hf       0.59429495       4.33486002      10.79570002      -0.83461274       0.31096312      -0.39014980
Hf       8.03295001       3.69741003      10.76449995       2.68053428       1.36916980       1.55584750
Hf      11.08920002       9.66463003       4.93328995       0.18061587      -3.27070531      -1.55479784
Hf       8.69858001       2.46734003       4.07652994      -1.05828275      -0.60835763       3.26795628
Hf       1.96936000       1.68143996       8.13860999      -0.80562643      -2.38184725       4.50263407
Hf       0.46892302      10.68960005      10.05739995       4.25225693      -1.10384712       1.46643003
Hf       5.59225998      10.49149997       6.76482005      -4.86457832      -1.14013860      -4.42772879
Hf       1.75498004       1.29417000       4.62493002       2.71807465      -0.99465646       3.11380526
Hf       4.49140001       3.49816004       9.65932000      -0.74882543       0.44808131       4.04843170
Hf       3.12247001       7.40967999       5.30191995      -3.06289734       2.42158146      -2.89899932
Hf       5.74642003       5.43697996       4.43409001       1.71188188      -3.28223475      -1.12231402
Hf       2.91007003       0.62372000       0.39114501       0.13129711      -0.53737012       0.55805295
Hf       2.16551005       8.25548002       8.35885004      -0.70224968       3.84637277       3.61094056
Hf       6.56465002       1.44513004       8.78077004      -0.31937525      -3.01939623       5.36199782
Hf      11.27599996       5.78243999       6.36099994       4.81732585      -0.25991841      -3.80088208
Hf      10.02819994       7.17210999       9.57325997      -0.59538168       0.68380127      -1.96048960
O        6.48582997      10.70670003       2.37340000      -1.93011554       0.64222415       4.50579912
O        7.03800996       0.16837102      10.53850000      -1.26628457       1.57458856      -3.05722641
O        4.54784999       4.64207004       1.88496000      -4.17676708       3.17661793       0.66207282
O        5.84959002       6.20441003       0.18162498      -0.22252841       0.17919922       0.40222951
O        4.51167005       6.21503997       5.62573004      -0.14389231       1.51326407       1.49788414
O       11.03070005       7.47171004       5.26831997      -1.71748619       0.46544392      -0.28927811
O        2.66712998       2.33420997       6.30883001      -1.48098337      -1.28598338       0.62993587
O        0.11836905       0.75159500       8.23342003      -1.20297304       4.26547388      -1.42903739
O       10.44899999       2.30647995       3.42413003      -0.10315004      -0.45394534      -2.09672924
O       10.20509995      10.26450000       6.50586004      -1.77815932       0.89187126       3.94388379
O        8.49855997       0.56272499       3.68333001       0.13516788       0.26981613       0.70039878
O        6.30409000       9.92928005       4.60038005       3.16455380       0.88761382       4.37506112
O        1.72721995       8.97690998       4.10297004      -1.19939964      -1.37997006      -1.13345600
O        9.99824997       5.04462995       4.73051000      -0.03445562       2.58435700      -0.97498825
O        8.36134002       1.59397995       8.47240000       3.51176279       0.07741477      -0.34752663
O        4.00075005      10.82200000       1.28855000      -0.47199854      -0.77865903       1.32791866
O        8.89568005       0.10263198       0.99154896       1.98922379       0.96995943       2.73145995
O        4.63247997       4.20740000       8.04345003       2.01676821       1.40232280      -3.31254751
O        8.24692005       7.00117002      10.65400001       2.06457345       1.09507847      -0.35354311
O        9.17468000       2.25395001       6.15136997       0.85025047       1.11633685      -0.78817264
O        1.71201997       2.41486001       3.18204002       1.13143195       2.93121605      -1.06636217
O        5.83595999       1.07175005       7.03016002      -2.24068014      -1.52331476      -2.38069576
O        1.46335996       3.09745996       9.47450005      -0.83445409       1.47668274      -0.75280076
O        1.16919996       4.43307000       1.26408001      -0.69485898       0.34416379      -1.00113294
O       10.03670001       6.02388998       7.58949001      -3.30543429       1.69362044       4.25399829
O        8.44555996       8.42857004       8.33227004       2.87798268       2.60742693       0.24412045
O       10.16760002       3.39567001      10.40519998       0.46658127       1.17538359      -0.06226280
O        7.04185000      10.43290005       7.80543005       3.37664381      -0.29240008       1.77247319
O        7.99201997       8.96526005       1.48555995       2.07301021      -1.57471840       2.43895200
O        6.48702005       3.18298003       9.79570999      -3.89069476      -3.07013197       1.20424046
O       10.09290004      10.80929999      10.41679999      -1.76886209      -1.20917230      -4.34846552
O        7.11860996       4.31919996       3.39321996      -1.03012669      -2.14029935       0.16478917
O        4.67304002       8.13335998       2.74618999       1.66449753       0.46253569       1.48588675
O        0.87888300       0.51833098       0.90601201      -2.24907879       1.10030297       2.07431370
O       10.93079997       7.32861004       2.01593002       1.47579599       1.08146941       0.44987523
O        3.97005998       4.08115002       4.68364999      -1.04508790      -0.20157832      -4.41753722
O        0.67429394      11.17291535       4.77716999       0.63970782       3.20953489      -0.43539295
O        6.11148002       9.02774994      10.87280002       1.85969081      -0.31365755       0.79421403
O        4.09562999       9.08137999       5.27748003       0.12634068       0.43245148       1.84945718
O        5.97363003       3.92356995       5.89199005       1.86645096       0.26342890       0.04727484
O        0.13996803       8.37554995       8.86239005      -1.57215014      -0.19896438       0.99450785
O        3.28026997       4.81824005      10.47600001      -0.97211977       0.57742615       2.16725658
O        6.99946994       2.97501996       0.92334300       2.75789470       0.45242530      -2.72401241
O        3.66700996       0.58429804       4.86175005      -0.69080889      -0.26215793      -1.16646483
O        1.84641999       6.15338003       3.59535001       1.08971979      -1.65696016       0.39479182
O       11.30450003       6.39850997      10.69919999       0.90599636      -4.09397556      -0.10782112
O        4.10701999       1.99770997       1.03011996       0.70604650       2.43338991       0.81790824
O        6.45330003       6.64212999       8.59119000      -0.68589106      -0.90235881      -1.49266751
O       11.46450491       3.86916996       6.65170997      -0.57907960      -2.52922458       2.41626188
O        5.78871999       1.82175996       3.67854995      -0.36996366       1.05795574       0.76852578
O        4.80851995       8.92304995       8.32018998      -1.08546645       2.84608767      -3.81121947
O        8.86198000       8.95639997       4.98043998      -0.14180111      -1.08633776      -0.19265447
O        7.25504998       6.19124995       5.59828004      -2.45550074      -1.24434959       3.11178675
O       10.26379995      10.21000005       2.97686005       0.62032308       0.16331100       1.71758157
O        2.73735000       7.48946002       1.34869003       1.69017207      -3.79220714      -1.60789829
O        2.89994999       7.53588004       9.89784000       0.52622861      -1.21994441       0.46804571
O        4.11028003       1.66598004       9.62525994       0.24580877      -1.00827556      -2.38066699
O        8.12094998       6.66102002       3.17015999       2.21733076       2.04179896       2.02802461
O        8.71142003       5.52791002       1.19319001       2.23083128      -1.38647944      -0.14819772
O        1.96789002       0.64737494      10.04679997      -0.48850134       0.03186062       0.29456939
O        1.11602001       9.48599999       0.47091597      -0.74512415      -0.16615914       0.19850161
O        7.87652995       4.35941998       8.88156997       3.00203635       2.18794238      -2.76894641
O        1.73334996       7.10645002       6.83189996       0.86954044      -1.32464248      -1.76235320
O        1.76704002      10.39949999       8.44137001       0.69918515      -2.79881065      -0.81249053
96
Lattice="11.5655939 0.0 0.0 0.0 11.5655939 0.0 0.0 0.0 11.5655939" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.91120161 stress="0.07114716909492928 0.01139582622350546 -0.00042991600367758907 0.01139582622350546 0.08314374509065363 -0.005860333884607387 -0.00042991600367758907 -0.005860333884607387 0.0611842415794662" free_energy=-2694.91120161 pbc="T T T" config_type=wetmd 
Hf       9.22280000      11.36189997       8.00689998       2.84232464      -3.07417225       0.41997909
Hf      10.02730006       2.94308003       7.52728001       2.42141483      -1.19232773      -0.53411288
Hf       7.26346997       8.34992994       8.74195003       0.94707120      -1.13366535       3.39304816
Hf       1.73104997       8.66303000       1.71710995       0.91292864       0.67750521       4.35684055
Hf      10.49140004       0.43930497       1.55966001       0.39460556       0.07822059       7.13547695
Hf       5.43795003       2.98143003       2.18402998      -0.25067047      -1.70611175      -3.15591677
Hf       4.76382001       2.06241001       5.59244994      -0.67389863       1.39024034       0.13114381
Hf       9.33347001       6.84164997       4.96431999      -0.47866090      -2.05220828       3.05354115
Hf       3.87566995      11.04129997       3.10320995       1.90726253      -1.12694294      -4.36702852
Hf      10.77989997       5.46025995       2.47918001      -4.68218331       1.25885274      -2.65037914
Hf       6.70798999       4.59328996       7.90988998      -1.23533494      -0.33300266       1.04284519
Hf       8.07447000       7.77858995       0.70073701       2.30667333      -1.50155967       0.04838804
Hf       4.47656999       6.34948006       0.53279904      -4.03467694       0.28219561      -2.44910662
Hf       7.31474996      10.82810004       0.43127602      -0.35984941       1.92085914      -0.66247261
Hf       7.22409004      10.60760003       3.77370005      -1.86589154       1.00502597      -1.75311808
Hf       2.19430000       4.86174000       2.71932002       2.22010594       0.85823575       4.47012332
Hf       0.53910101       4.30196005      11.01600000      -0.83645643      -2.37452195      -2.37442469
Hf       8.37985997       3.80325002      11.01369995       2.94438628       2.05938803       1.03081796
Hf      10.86620000       9.93947001       4.82069995       0.95672143      -2.50102636       0.41145325
Hf       8.82211995       2.80122998       3.98814004      -0.85036301      -0.18220687      -0.02598270
Hf       1.92709997       0.92834004       8.73125995      -1.37900898       1.95903034      -0.68382576
Hf       0.43850498      10.03030005      10.40959995      -3.54955436      -5.44657512       2.85577370
Hf       5.27436003      10.04179996       6.33673998      -2.14072466      -1.22336819       0.24245233
Hf       1.39600003       1.63112000       5.01352003      -0.90831521       0.27706000      -0.02085486
Hf       3.55534001       3.81775004       9.04997996      -1.46601464       0.70060591       1.76930384
Hf       2.91595998       7.76226997       5.50494998      -6.49845841       1.79107034      -1.29067343
Hf       5.68576994       5.14813996       4.92750000      -0.49604326       1.75753497      -0.76150974
Hf       2.65134000       0.35499099       0.06786436       1.49799428       0.24110826       2.65681214
Hf       2.30333001       6.99932996       9.23335997       2.21013639      -0.23153351      -0.98414434
Hf       6.08317994       0.63534595       8.72251000       4.13707616       1.74588546       1.32176470
Hf       0.70844097       5.45804999       6.43152996       1.61254035       0.70646165       2.02870387
Hf      10.31340000       7.40404004       8.93230004      -1.49785554       1.17303336      -0.68742857
O        5.92993004      11.09880005       1.88639995       2.64041106      -1.28921710       0.24698752
O        6.47803996       0.63336697      10.56310002       0.12381230      -1.32640343       1.55572720
O        3.88789005       4.43556001       1.28660004       1.07174557      -0.42050999       5.09600043
O        6.30293004       6.89648002       0.81464898       0.40102167       0.27164983       0.04586031
O        4.24624997       6.63087003       4.86564998       3.66386705      -1.88332306      -0.37140997
O        0.31950104       7.85489997       5.37491003      -2.23112563       0.93821570       0.19464658
O        2.30572004       1.60791999       6.97066001       0.34440068       0.08926544      -2.40749723
O       11.15639995       1.22350995       8.10300000      -2.86572437       1.25071088      -0.83233971
O       10.21449995       2.24847000       2.91427996       1.27570969      -0.95189711      -1.56420035
O        9.71305003      10.33180005       6.47941997       0.71237245       1.05174407      -0.97371961
O        7.69894997       1.24855999       3.27477999       0.71704891      -1.50018238       1.47283815
O        7.03389003      10.67630000       5.76518001      -0.30704791       0.03088620      -2.76245145
O        2.41190005       8.78276004       3.69855005      -0.48569033       1.28269973      -0.17454225
O        9.70291001       4.92031996       4.14127000       0.75051583       0.63203514      -0.94007674
O        8.05252995       1.22583001       7.89499002      -1.64738095       3.43929956       0.48391500
O        2.97770001      10.31059997       1.33769001      -1.05870809      -0.14871157       2.64561966
O        9.03762004       0.55784398       0.41064705      -2.86006133      -1.73484791      -1.41901570
O        2.41665999       5.14234999       7.90690004       1.57011798      -5.62861524       2.74477508
O        9.18011001       6.88552000      10.34089998       0.30347576       0.76476139      -0.37053223
O        9.21222003       2.41743003       5.85306996       0.25930107       0.52994902      -0.00884994
O        1.85030997       3.09594005       3.59898995      -0.19275187       0.42893545      -0.17243156
O        4.87689995       0.43623500       7.16604996      -0.07035542      -0.75580576      -2.52339139
O        1.93533004       3.06202996       9.93263995      -3.62653058       0.38200650       1.13197045
O        0.83610998       4.57960000       1.50326999      -2.06677937      -1.90730012      -4.12747138
O       10.25100004       5.85983005       7.10373003       1.39746732       0.38624851       0.27852278
O        8.78736997       7.88964996       7.75935001       1.70013925       0.08634654      -0.33509186
O       10.32440004       3.47141995      10.27820000       2.13191973       0.27682655       0.18747015
O        7.40711002      10.62269995       8.47002002      -1.48281781      -1.41222414       0.45660822
O        8.13125001       9.44032997       1.83288999      -1.46140098       1.19255437      -0.35663836
O        5.50492002       3.17025003       8.82515002       0.32725492       0.38586731      -1.45960916
O       10.22739998       9.65888003       9.47280998       1.23844938       0.22567367      -0.25715139
O        6.36790994       4.17746002       3.35171004      -0.79462777      -0.32153174       0.59548745
O        5.15385995       9.70802004       4.03698003       2.41227223       1.93694489       2.12957749
O        0.60013901       0.10259399       0.97558005       3.24080032       0.20195124      -1.97836913
O        0.57441702       6.66383995       2.78989003       0.37128988      -0.24847158       0.06513314
O        4.02811003       3.91189004       5.49942001       1.33062411      -2.63710017      -1.01443875
O        0.05585476       0.23023998       4.71176004       1.67751189       1.98278722       2.34369674
O        7.71122997       9.14793996      10.64550002      -1.43797474       0.42246000       2.37833514
O        3.10954003       9.53073001       6.23404005       4.09282058       0.81686650       0.73007767
O        6.39060002       3.75214999       6.11370999      -0.00138641      -2.09428837       0.10430445
O        1.10141996       8.51601002       9.45633005      -0.72617965      -0.10863847      -1.04730216
O        3.78652004       4.80357004      10.69820003       0.60173004       1.08395718      -2.60948612
O        7.08767005       3.64266002       0.85933404      -2.94067102      -2.30153315       0.48950518
O        2.82416004       0.53411994       4.17558998      -1.79414296       1.76194085       3.28046445
O        1.71451001       5.43981996       4.90991000       0.77316170       0.11439308      -2.75429670
O        1.02708002       5.89434005      10.10550001      -3.17733992      -1.44687176       1.41210684
O        4.02345997       1.16605000       1.74572000      -1.09071260       1.04505027      -1.94311105
O        6.51388995       6.27695996       8.74284000      -0.03137939       1.16591707      -0.01246563
O        0.16827800       3.45492001       6.41151998      -1.14331333       0.20509081       0.94075948
O        5.20307005       1.33695004       3.83359004       0.24544715       2.18840953       2.38733261
O        5.80092995       8.63328005       7.71696997      -3.66666898       2.44519640      -4.07652794
O        9.17885005       8.59073000       4.37148997      -0.51431032       1.84489541      -0.02357109
O        7.50360998       6.00620004       5.29601995      -0.11935051       1.13151693       0.22806798
O       10.93580001      10.45359998       2.94567997      -2.39750626       0.25374335      -1.75403393
O        2.91034997       7.20052006       1.88993000       3.45338193      -4.34777256      -3.02022090
O        3.68513998       7.46402997      10.50340004       1.46832420      -0.79507078       1.91415415
O        3.51021003       1.36943999       9.62465003       1.30270247       0.04893040       0.13514452
O        9.40281998       6.86432999       1.83437999       0.17886842       0.59247068       1.35622045
O        9.37068000       4.84564995       0.73459899       1.02346670      -2.27202858      -1.14090448
O        0.69948596       0.28560297      10.20980004       2.42811054       2.19958542      -1.53681102
O        0.16225499       8.67733999       0.62065395       0.41092896       1.92792892      -2.68617439
O        8.23505006       4.10309001       8.77821996       2.89499718      -1.70650512       1.28662970
O        2.08960003       7.01410003       7.30695995      -0.76890278       4.39580464      -3.37440071
O        3.31306002      10.55850003      10.63449998      -1.68190860       0.02424237      -2.25689401
96
Lattice="11.60099551 0.0 0.0 0.0 11.60099551 0.0 0.0 0.0 11.60099551" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2684.07914186 stress="0.07931487760478499 -0.000228747570799655 0.008204708725206735 -0.000228747570799655 0.06580105167017052 0.008644521028576976 0.008204708725206735 0.008644521028576976 0.06297362800714262" free_energy=-2684.07914186 pbc="T T T" config_type=wetmd 
Hf       8.77894001      11.43665453       7.67613998      -2.23609740       5.00127529      10.37050725
Hf      10.22780006       2.99974006       7.31743998      -0.62213467      -0.11756056       3.48318114
Hf       7.19380005       8.29979001       8.87744998       3.14849342      -1.41156892       4.34931866
Hf       1.74656004       8.31022998       2.25169000      -0.88112108       4.24304296      -5.79674256
Hf      10.64000002       0.81483501       2.25058002      -4.53861256       2.38438025      -3.86116488
Hf       5.26483002       2.75219001       2.31441995      -0.49125969       1.65557360      -4.41226167
Hf       4.88931995       2.11636996       5.79014004      -4.71739212      -5.28469198      -0.80375262
Hf       9.06434005       7.02710999       5.16955998      -0.57336035       1.90194811       2.47882037
Hf       3.81968995      11.52309239       2.87058003      -0.69734433      -4.36253258      -0.75370563
Hf      10.79119997       5.30816995       2.05926000       1.46219155       1.10658408       3.76332537
Hf       6.89863001       4.36584997       7.93862004      -0.34446413       1.85800241       4.71047018
Hf       8.30800003       7.83569996       0.61361900      -3.36660323      -0.61460267       1.46076543
Hf       4.75760005       6.33290004       0.28339399      -0.89762878      -1.15263162      -0.36571500
Hf       7.38525001      11.12520005       0.42971897      -0.24456040       0.10513713       0.34370224
Hf       6.96424002      10.41690000       3.49333005       1.32791030      -2.18567551      -1.75445618
Hf       2.49316995       5.23060999       2.76296003      -1.80054212      -1.45032720      -0.14228347
Hf       0.15855800       3.70642004      10.90290004       0.02387313       1.63589988      -1.59003818
Hf       8.62785004       3.60501005      11.23510000      -1.22438577      -1.97238740      -0.83083965
Hf      10.65900001       9.79484998       4.79925006       1.43814068       3.03057348       0.18516005
Hf       8.45859000       2.96779997       4.00446005       3.42968117      -0.42761281       0.81758997
Hf       2.07207005       0.83856706       8.58952000      -1.85694855      -6.59227456       2.78908535
Hf       0.23299300       9.65048000      10.10680005       1.28008250       6.60639700       2.79710116
Hf       5.38149996       9.96179004       6.42885002      -2.32282020       0.24955423       0.91490526
Hf       1.41150995       1.73684003       5.33898997       2.39323667      -1.84439123       1.02179055
Hf       3.13640002       3.29508006       9.22381000       5.33369785       1.02810875       3.15648444
Hf       2.84096999       7.96226995       5.10848004       0.86582263       2.77960457       2.53354221
Hf       5.78368002       5.21364005       4.88507004       1.78946365       5.12748191      -2.42407668
Hf       2.49645001       0.42382103      11.56805599      -0.55606519      -0.00185357      -0.34393811
Hf       2.41736997       6.65320004       9.17491006      -2.26662826       0.66398796       1.16728235
Hf       6.04643004       0.88697604       8.82490002       0.54668975       4.34382342       4.21650418
Hf       1.05781995       5.44598003       6.56845001      -0.87868026      -0.08843754      -1.54851825
Hf      10.45770000       7.59133995       8.92773995      -0.15914081      -3.54179549      -3.60757686
O        5.66775000      11.23680001       1.62902003       2.62663105       1.43743280       1.50594756
O        6.91903999       1.01579999      10.87389998       0.21150750      -0.88810068      -1.57134865
O        4.45387995       4.62760996       2.77500001       0.36594390      -1.23853267      -0.36039859
O        6.79287997       6.35343995       1.00782999      -1.60611123       2.20183860      -2.55201312
O        4.52414996       7.10720999       5.03641002       0.59914440      -1.71901257      -0.86423391
O       11.49504652       8.09809000       5.05978997       0.23888991       1.43629351      -0.26205920
O        2.76014006       2.03334001       7.09081001      -0.30594036       0.82383938       0.26353384
O       10.67810001       1.34926005       7.89848002      -0.48510113      -1.39108954      -1.11548396
O       10.03309997       3.16591005       2.79518005      -1.54216876      -0.77670454       1.71523481
O        9.60019003      10.70110002       6.49378995       5.46739399      -5.21420914      -9.24584353
O        8.44365001       0.02416197       3.23765003      -0.92894168       3.19506678       1.07989750
O        6.97477999      10.53690000       5.50930998      -0.83210506       0.43969793       0.38389776
O        2.35780002       9.55352004       3.72938003      -0.08470646      -3.26324369      -0.31965714
O       10.02520004       5.83239005       4.19355001       1.51478693      -2.52668417      -3.27872692
O        7.99543998       1.78768997       7.73256003      -2.25692441      -0.43787749       0.63411654
O        3.12879000      10.63790000       1.06354006      -1.23837475       0.15243743       1.37707212
O        9.41659000      11.52165920       0.93376703      -1.62839468       0.69040725      -0.99841704
O        1.89591995       4.69195999       8.83324995      -0.35184511      -0.02828766      -1.29464965
O        9.23109995       7.76424003      10.31419998      -1.69546504       0.03096570       2.58818364
O        9.00629006       3.05261995       5.81440004       0.51786501      -1.10638953      -2.89776651
O        2.34445006       3.15092006       4.44312003      -0.72436539       1.91961464      -1.68646313
O        5.01229004       0.58896398       7.21337001       0.33579345      -0.80861002      -3.55326430
O        1.39224000       2.14497001      10.10800006       3.24718728       3.08735167      -0.94275594
O        1.18668996       4.27657996       1.43038999       0.18027044       1.08435617       0.95451675
O       11.03560000       6.36734003       7.08739004       0.91779577      -1.07842089       0.39902955
O        8.78180000       7.89898002       7.72062005       0.94033484      -0.22850743      -0.20407209
O       10.29169996       3.42170005       9.65519000       2.55200331      -0.69018566       0.88755680
O        6.83421003      10.83970002       8.80469004       1.96804014      -2.87478042      -2.43138198
O        7.69748999       9.17293998       2.00445005       0.50887058       0.05540272      -0.15140583
O        5.22745997       3.41240998       8.25060005      -0.27764699      -0.40953000       0.17053351
O       10.18590005      10.14240002       9.21494997      -0.30187968      -2.26812642      -0.33244998
O        6.51713997       3.29549004       3.99054002      -0.74934722      -0.25328825      -1.28907988
O        4.92108997      10.18760006       3.71973995       0.86968695       0.33915343       2.05597461
O        0.35511204       1.06572998       0.97901404       3.69522686       0.79272348      -1.55969791
O        0.76763404       6.78395997       1.86189006      -1.53809057      -3.28335406       2.39025264
O        4.82939002       3.89028004       5.82771996      -1.48606949       2.10613526       1.33467509
O        0.42382404      11.54393868       5.49958000      -0.31826616       1.49702601      -0.25110215
O        6.90899005       9.40837998      11.11399999       1.98178590      -1.42770690      -0.98844338
O        3.37709005       9.44741002       6.34299000       1.51465386      -1.30250263      -0.65907085
O        7.39551004       4.73110001       6.14188002      -1.68139921       0.08519443       0.63868216
O        0.82775597       8.25037000       8.83187002       1.27608291      -0.23572225       0.67001857
O        3.72613001       4.59075998      10.92350004       0.53528561       0.41446061      -1.07168311
O        7.05485006       3.27776000       0.51718502      -1.84835675      -0.05524316       3.58123558
O        2.99079001       0.65838596       4.73918996      -0.72920350      -0.57171630       1.19505931
O        1.86893001       6.05493995       4.59721999       0.08629259      -0.16869665      -0.52054387
O        0.11359103       6.02038998       9.93803004       0.65680817      -0.18435195       0.39328521
O        3.84819998       1.58627999       0.79800104      -0.12640213       1.06856914       2.41581078
O        6.55731004       6.49211999       8.87843003       0.25286500      -2.41197865      -0.06314256
O        0.26337404       3.55196995       6.37506003       0.84825232       0.38425925       0.29786866
O        4.46955997       1.61960002       3.55211995       3.98641508       2.66149144       0.86854243
O        6.09196001       8.51299995       7.52115996      -3.91905504       2.58099677      -4.94703632
O        8.90394004       8.91251004       4.58827006       0.22334761      -0.48089614      -0.68423187
O        7.28800002       6.51717002       4.63485003      -0.92600475      -0.19211249      -0.87814896
O       11.11550000      10.97199997       3.07871001       1.50743196      -5.73838831       3.84631513
O        3.36248996       6.96807995       1.70814995       0.11206134      -1.00386200       0.64878524
O        3.76269995       7.34618006      10.55369998      -0.05749917      -0.71547030      -1.02332875
O        4.21627996       1.35395996       9.60963997      -3.07285731       1.63434817      -0.29425951
O        9.50797998       6.45485005       1.37789003      -0.57588782       1.66827118      -0.34553983
O       10.22450004       4.20443999       0.59791403       1.44449818      -1.17766759      -2.39150812
O        0.49747702       0.07276005       9.81033997       1.26717302      -2.48071926       0.06542623
O        0.56197102       9.13819999       0.68199596       1.44121807      -0.06917123      -0.97829461
O        8.09799000       4.22463999       9.60736002      -2.51065657       1.29966655      -3.54906735
O        2.81045996       6.33726004       7.21817003      -1.85165510       1.29570550       0.74565879
O        2.80256003      10.85299998       9.52435003      -0.60431583       1.64540343       0.12499323
96
Lattice="11.66460999 0.0 0.0 0.0 11.66460999 0.0 0.0 0.0 11.66460999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.44946065 stress="0.057615161925099044 -0.0036065280225564505 -0.004838832784945354 -0.0036065280225564505 0.0634655127343124 -0.004031361602801888 -0.004838832784945354 -0.004031361602801888 0.06903307199974841" free_energy=-2685.44946065 pbc="T T T" config_type=wetmd 
Hf       8.78941999      11.05399997       7.04687994       0.37754800       1.52989082       0.83183328
Hf       9.88521001       2.98950995       7.47694000      -2.22452100      -4.87687413       0.48932553
Hf       7.37175998       7.70959998       8.98785005       2.25218418       7.08334238      -2.40878320
Hf       1.75895005       7.99761005       1.35722998       2.95236989       1.72241351       2.00761478
Hf      10.57290001       1.10315996       2.26287998      -1.36896998       1.26540975       1.11139612
Hf       5.28580997       2.96563004       2.24364002      -2.51716299      -0.65800569       0.73676040
Hf       4.47193000       1.87013000       5.58753995       0.32430228       1.32464659       2.20997268
Hf       9.00707998       7.01650997       5.46073001       2.44662338      -2.53749637       1.78425058
Hf       4.30678001      11.64528803       2.98138998      -2.73585517      -2.05318401      -2.60107919
Hf      10.41659995       5.16270996       2.27254994       1.43379829      -2.94624989      -1.72564589
Hf       6.80390005       4.42095997       8.02081002      -1.31301602      -2.03372034       1.08579932
Hf       8.15438999       7.70135998       0.43977096      -0.60889140      -1.40332722      -0.29609833
Hf       4.70760995       6.42807005      11.19919998      -3.62968264      -2.66901957       2.64909874
Hf       7.86842006      10.99810001       0.42653198      -5.75195562       2.78828087       3.62458805
Hf       7.40268006      10.44509998       3.55380004      -2.13654458       5.27036756       2.01569446
Hf       2.75233005       5.47782998       3.07021003       0.64797844       0.20162760      -0.36489567
Hf       0.08722480       3.74097002      10.97430000      -0.48965523      -1.88554185       0.94610101
Hf       8.51638996       2.47310996      11.05750005       1.25078945       3.10864695       0.93004753
Hf      11.43938095      10.49670001       4.77749998      -5.98061702       0.90393036      -1.67394905
Hf       8.68285001       3.13244003       4.01559996      -3.43519823      -0.28603636      -1.05814123
Hf       1.94925000      11.47316994       8.48656997      -1.14111470      -0.69697127       1.54822482
Hf      11.35490001       9.52373005      10.14309996       1.07460649       1.64785963      -2.41351337
Hf       5.74417000      10.26330003       6.56342000      -2.91995503       0.79501189      -0.75889746
Hf       0.96561799       2.09136997       5.50397002       0.87920445      -0.14375211       0.01808548
Hf       3.68452999       3.30011005      10.23869995       0.02459386      -2.90055383      -1.12351512
Hf       2.48881998       8.59949004       5.17467003       1.67352375       0.37456046      -1.38413403
Hf       6.14891004       6.27127005       4.32460003       1.94557227      -4.24380185       3.83450062
Hf       2.24851000       0.93008304       0.47223999      -1.52768089      -1.69744708       3.06150317
Hf       1.83883000       6.38905998       9.07643996       2.02419161       1.65433805       2.72645398
Hf       6.11919001       1.05123996       9.01330001       0.02892064       2.03578588       2.29806671
Hf       1.39184996       5.45409996       6.35507001      -3.70919830       0.12134482      -3.43034085
Hf      10.27010003       6.83844001       8.73024997       1.85567357      -1.08444223      -2.74325821
O        6.22410000      11.35849995       2.22778000      -0.85225859      -1.36460319      -1.69423675
O        6.63852003       1.07346000      11.02600000       2.27421508      -0.43514283      -0.78769901
O        3.38066001       3.67161003       2.55104006      -0.39199536       4.17274484       0.68830495
O        6.52067002       6.69954997      11.52650101       2.12449399       2.01502721       1.48977625
O        4.08520001       6.35226000       4.29123995       2.04376304      -0.47860577       0.07761999
O        1.28596003       9.99875998       5.55464995       4.13640108      -1.39391525       2.23148882
O        1.69305002       1.38688002       7.50442999      -0.00758104      -0.72709654      -0.72569091
O       10.04660004       0.83669898       7.09780996      -0.98495318       5.12552151       1.14384341
O       10.37970001       2.91064995       3.24892002       0.17746263       2.32450812      -3.30016650
O       10.41519997      10.44849998       6.33834995       0.92479554      -1.43910191      -1.85836695
O        8.10334005       0.90749196       3.15021001       2.61809479      -0.15382544       0.12783578
O        7.63590006      11.15560000       5.39725995      -0.34366367      -0.85351711       3.13717302
O        2.25725006       8.70593999       3.25599998       0.48355524      -0.15815765       0.91620310
O        9.40821005       5.01991005       4.16761001       1.71789825       4.30142665      -2.88316705
O        7.83871998       2.78529004       7.67266002      -1.81414344       0.52319273       1.67188756
O        2.59191005      10.87040006       1.76626003       1.63319469       1.67282744       0.00181260
O        9.17623000       0.53582506       0.03981120       3.21876996       2.08475031       0.07032328
O        2.49693003       4.64027004       9.57653002       0.39783787       0.04357247      -1.32767241
O        8.82336004       7.25275996      10.21710001       0.66148839      -1.59406886       2.26044716
O        9.06774995       3.38803998       5.76592998       0.41610870      -1.24095853       2.11425673
O        1.71712006       4.16267996       4.95332006       0.85681498      -0.46361080      -0.40908157
O        5.29358000       0.49482197       7.28398006      -0.28049249      -0.22321252      -2.77452441
O        1.94680999       2.74570000      11.30129996       0.83430267       0.69246993      -1.75924682
O        0.32712606       4.77962002       0.79349594      -0.07308096       1.01673932       1.94741718
O       10.51859997       5.99831001       6.98745995       1.49416843      -1.14244711       1.07253823
O        8.54860003       7.21706999       7.45323005       0.15399006       1.13082479       3.72352652
O       10.36379998       2.40843997      10.01980002      -1.41456366       1.81982642      -0.77463731
O        7.81114997      11.53994295       8.70352005      -2.05974212       1.87641507       0.41531773
O        8.12646001       9.31364004       2.30902996       1.71842836      -2.68897937      -4.95187462
O        5.20431995       3.22229998       8.90171997       1.78037392       0.70057723      -1.22584758
O        9.54638995       9.38116005       9.62263999       2.42061651       0.11526815       0.84269964
O        6.99455005       4.55897995       3.60188004      -2.99785909       2.20955069       0.05001398
O        5.24855997      10.58869996       4.40616003       0.57022715      -1.57773980       2.07094838
O        0.33281500       1.65891995       1.12664000       1.19003603      -1.53198985      -0.05974571
O        0.83367399       6.70198997       2.27923003      -0.58982968      -2.76026931       1.37743637
O        5.09399001       3.62993996       5.81383000      -1.19000878      -2.51439237       0.61765944
O       11.26459995       1.41697996       4.45761998       1.24258073      -3.36919410       0.78538285
O        7.00933996       9.51529000      11.41198498       1.18348820      -4.09758886      -1.75233141
O        3.85562998       9.68972001       7.06228003       0.54372030       0.15316242      -1.42435825
O        7.17085002       5.66262003       6.11967001      -2.32472926       0.14715269      -1.37556612
O        0.38322595       7.73143998       8.55008004      -0.84065229       0.89017843       2.14476563
O        4.45775995       4.49301997      11.50616096       1.23817218       2.03702778       0.59819469
O        6.89361000       2.99586996       1.52783995       2.87861993      -0.29367057      -2.65392091
O        2.36360004       0.63793600       4.61606002       1.98205822       3.18677134       1.35102948
O        1.51304001       6.99332002       5.13919002      -1.43722933      -2.27362502       0.35554589
O        0.14946203       5.43453001       9.59346995      -1.83479730      -0.17218419       0.00330297
O        3.90269004       1.32724995       1.60389997       2.11142879       2.52122315      -1.17896241
O        6.27828001       6.38567001       8.77081995      -4.79670077      -4.81623846       0.06911038
O       11.49297295       3.39408995       6.66555999       4.12630325       0.81735773      -0.68895327
O        5.11019996       1.74557004       3.83510004       0.62663490      -0.74639136       0.02809863
O        6.79048995       9.36822003       7.88430003      -0.08619916      -1.03411302      -0.18100788
O       10.42269996       8.19901004       5.46295002       0.28577523       0.37556862      -2.20657138
O        7.54931995       8.16597003       5.00543999      -3.11917782      -0.06946852      -2.68494015
O       10.65080001      11.00089998       2.92201000       0.62960025      -1.23747011       0.46410766
O        3.69526003       6.80854000       1.72628996      -0.31122330      -1.43789147      -2.01966317
O        2.85742002       7.22067004      10.77949997      -0.29070545      -0.13311710      -1.65906290
O        4.10074998       1.09826001       9.76876000      -0.38944802       0.20144967      -0.09166994
O        9.23112996       6.12512998       1.19424003      -1.57427879       3.51434739      -0.01661047
O        9.83566003       3.67785001       0.63804705      -0.88047811      -1.44565676      -0.91234709
O        0.15355596      10.31209998       8.30057998       3.67180966       1.65907944       3.94493917
O        0.41371595       9.04979998       0.59244799      -2.05203636       0.37108011      -3.84175171
O        7.62389997       4.16259003      10.01160003       0.80096317      -1.39315126      -1.44409899
O        2.84703000       6.34023997       7.16088004      -1.05422981      -0.54018374       3.35527594
O        1.69328996      11.54022500      10.65410004      -0.87799611      -1.60909619      -4.41157541
96
Lattice="11.73817782 0.0 0.0 0.0 11.73817782 0.0 0.0 0.0 11.73817782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.5503475 stress="0.07259783493902298 0.004848965856286698 0.0015846285902813245 0.004848965856286698 0.06089263965871996 -0.007158718970866662 0.0015846285902813245 -0.007158718970866662 0.06499284850880281" free_energy=-2686.5503475 pbc="T T T" config_type=wetmd 
Hf       9.74537998      10.87130001       7.38668001      -3.10014669       2.02234148       0.13035720
Hf       9.02828002       2.78919999       7.43701003       3.52328437       2.46514991      -2.27651812
Hf       6.95183005       7.92802000       8.85332999       1.27590823       0.85740592       1.82756695
Hf       2.18894996       9.10459003       1.55968995       1.04856389      -2.61851076      -1.27287222
Hf      10.31200001       0.87333299       2.44536000      -2.67661876       0.31817257       4.20127735
Hf       5.16438001       3.22830996       1.54348998      -2.11513480       1.54793878       0.64903850
Hf       4.59582000       2.45411997       5.59571004       0.66995624       0.76880835       0.51860323
Hf       9.91407003       6.98671005       5.13618995      -5.36774805       3.96177742       4.24062228
Hf       4.57110997      11.55915077       2.19549998       6.02987266      -0.21715681      -1.18299575
Hf      10.23590000       4.75725998       1.89099004      -0.28179627       0.54833491       0.32458866
Hf       6.01005997       4.87170005       8.16916995      -1.90753063      -1.72407933      -0.87294847
Hf       8.31877995       8.10603005       0.50692694       1.95489297      -2.56309501      -2.24913260
Hf       4.68812000       6.41802996       0.62040202      -3.17575013       2.54334931      -4.73332411
Hf       7.69570996      11.07520002      11.38017185      -3.82598619      -0.76391806       0.76520655
Hf       7.72756995      10.07339995       3.60227997       0.04368028       2.84346903       1.18600516
Hf       2.36882004       6.08474999       3.25333001       3.31248900       2.62270767       1.15176702
Hf       0.49072896       3.41035994      11.32759995      -1.50378433       1.88530099      -1.15095927
Hf       8.26260995       2.48091999      11.47843777      -0.59128631      -0.73357657       0.83805581
Hf       0.01885762       9.93985998       4.31367001      -0.52938886      -0.03191545       1.48941431
Hf       7.96949004       2.81397001       4.59601004       2.28673328      -0.76126853      -2.53060676
Hf       2.66963996      11.68439607       8.51058999      -2.43207387      -2.13754831      -0.11420670
Hf      11.71715216       9.13542000      10.18170002      -1.20163845      -1.00798614      -0.58301381
Hf       5.56263995      10.37229997       6.43857001       2.95865930       1.86757603       0.41349996
Hf       1.02794005       1.78203006       5.89438997       1.24233627      -3.58488263      -3.36657941
Hf       3.42022001       2.75800003      10.46839996      -0.56195536       4.85309197       1.50463518
Hf       2.78403003       8.60304997       5.58314995       1.46595751       2.29993212      -4.96084230
Hf       6.50239001       6.63400997       4.55204998      -2.64419994       5.43661456       2.07141479
Hf       1.76078994       0.69394405       0.54875195      -3.74342809       2.39065384       0.03262495
Hf       1.65603997       5.96671005       9.36707001       3.90016751       1.00024129       2.08193448
Hf       6.01091004       1.29184000       8.31372995       3.70792422       0.72598673       4.55210305
Hf       0.86340801       5.33061996       6.16282002      -0.05880942       2.71872957      -2.32964259
Hf      10.13799996       6.13569004       8.97550999       2.32313590      -0.58895531      -0.59114360
O        6.07866997      11.31239995       0.99967299      -1.83440539      -0.18765152       1.53872078
O        6.37621998       0.50289699      10.56000001       2.41336133       0.90958481      -2.07008950
O        4.41148002       5.15630003       2.15715006      -0.30882256      -0.03335692       0.96223343
O        6.52161997       7.18255004       0.35436702      -0.43456159      -0.46647365       1.30948339
O        4.10706998       7.49197005       4.48584995      -0.23169026      -1.28629514      -0.89785223
O        2.15989996      10.59269999       5.18776997      -2.63247236      -1.10546874      -1.68055115
O        1.25762004       0.87681594       7.75468996       0.36648855       1.62335250      -2.57739089
O        9.55094000       1.11147996       6.38057003       1.86153471       0.21312166       1.14358909
O        9.18993997       3.01317006       2.95353002       1.27968835       1.82988819      -1.22144388
O       11.00660000      10.47890000       6.23619995       3.02675712       1.64962800       0.13715929
O        8.07223995       0.62859996       3.54720996       0.43608526      -0.37270060       0.53686694
O        7.73744000      10.08460005       5.50643004      -1.48771445       0.22006326      -0.37265106
O        1.17767002       8.64409005       3.32085000       0.26323338       0.55935079      -0.13668733
O       10.82159997       6.15365004       3.96948997       4.16428537      -4.51191669      -5.67138251
O        6.61748003       2.63080995       6.16210000       0.73106585       0.37123379       0.14053863
O        2.72921004      11.15929996       1.68852995      -0.21846462      -0.86888662       0.43010365
O        8.79757001       0.74677700       0.49580502      -0.24797599       1.82698204      -1.24699891
O        2.01469001       3.98172995       9.36404003       2.15784533      -2.25381713       2.73738743
O       10.34880002       8.10062004      11.26699997      -2.08465522       0.45931943      -0.40447212
O        9.28212997       3.94228005       5.64940997      -3.11408387      -2.27118862       0.09268928
O        1.82838999       4.67711005       4.37206005      -1.11437008       1.11824056       1.25947906
O        4.71220005       0.67420502       7.06715002      -3.48231294      -0.67556122      -4.25738268
O        2.22422999       2.66224995       0.40526998      -1.38987311       0.72743206       0.11678971
O        0.69176099       4.45970996       1.12405002      -3.09488141       0.98987850       1.75198392
O       10.55069997       6.10199995       6.95520994       1.91313485      -0.39120089      -0.36455194
O        8.77994995       7.38075997       8.49075998      -1.67670103       0.00904687      -0.10530015
O        8.03094997       1.55820003       8.18002999      -1.21152001      -0.51470406       4.43903488
O        6.95767003      11.52269997       7.58470999      -1.58172530      -0.34666334      -1.42047578
O        8.09549997       9.83662999       1.25458994       0.43885035      -0.36250160       1.68801979
O        6.31406997       3.13561005       9.25529004       0.69363468       1.99343518      -1.01624742
O       10.32760005      10.23460000       9.25005000      -0.43166704       1.26692939      -1.56850154
O        7.38563003       5.40108001       3.74489003       1.35777364      -5.23438653      -0.70231311
O        5.53477997      10.26999999       3.56322999       0.83487241       1.08494403       0.50981247
O       11.38904978       0.68596303       0.95288497       5.18988929       0.02367251      -2.90890808
O        2.45442998       6.99598004       1.62198998      -0.25524529      -0.44387408      -0.73511358
O        4.41863996       4.09229995       7.32425004       1.28094117      -1.07692415      -1.09049633
O        0.01228635       1.48102996       3.54214998       0.42694385      -0.53932578       1.97067809
O        7.75873000       9.07900996      10.42159997      -1.02293393       0.04677225       0.45061991
O        3.60389996       9.65519004       6.81212003       5.13556253       2.79347333       4.81701984
O        6.22739996       6.42583996       6.54128001       1.66789121      -1.17322006       0.18346850
O        0.04782861       7.36727997       9.14597004       1.14252004      -0.07789185      -0.13007545
O        4.90470006       4.13521003      11.41535387      -1.98203954      -0.76778372       1.17457796
O        6.94992999       2.99774996       1.04900996       3.39567287      -0.49292796      -1.44758829
O        2.79897003       2.37398003       5.03222996      -1.88419088      -1.63189570       1.96207181
O        1.40261999       7.48798999       5.60174005      -4.69602631      -4.54480297       0.00949136
O        0.08969517       5.08998003      10.23350001      -1.43357487      -0.05769286       0.19322649
O        4.12607996       1.72161999       0.98027906       0.91136870      -2.76509260       0.79723761
O        6.09227005       6.25227996       9.52999005       0.22712113       0.38293083      -1.60498174
O        0.42164802       3.44173997       6.01250996      -1.53795866       1.14670277       2.24718889
O        5.24443004       2.33561004       3.64127995       0.01719193       0.40314509       0.70943997
O        6.47187005       9.46360995       7.78141004      -1.38112442      -4.18483361       0.64208055
O       10.27719996       8.85781996       5.09091005       1.31945183      -2.74758174      -1.45825829
O        8.22630999       7.88732996       3.93398996      -2.59950490      -0.43066063       0.65540653
O       10.31500006      10.71399997       3.18483997       0.48818399       0.31970847      -0.39944642
O        3.77914004       8.75140998       0.56945105       1.36160937      -0.16976517       1.38682148
O        3.40451997       6.64545997      10.59290001      -1.49323237      -1.95438030      -0.10119735
O        4.05665005       1.41306004       9.39945998      -0.16690534      -3.00755797      -1.45770958
O        9.26160002       6.38744003       1.34789003       1.12621523      -3.04689181       0.56507151
O       10.17420003       3.22090998       0.23430600      -1.57236311       0.99772942       0.15651027
O        1.52829995      10.13220001       8.92679995       1.41062766       1.51510390       1.22371993
O        0.92627100       9.29456998       0.18096502      -0.11865412       1.52664780      -0.67746744
O        9.62728006       4.16302998       8.90684998      -0.98730313      -0.16585189      -0.52211584
O        2.10491000       5.98474001       7.41578001      -0.67829817      -1.24172641       1.55246088
O        1.46383001       1.28011003      10.45870000       1.32116478      -1.54955243      -1.00726244
96
Lattice="11.80360395 0.0 0.0 0.0 11.80360395 0.0 0.0 0.0 11.80360395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.25726242 stress="0.08244399960975889 -0.013753872515626212 0.013179418589603727 -0.013753872515626212 0.05636900815273712 0.01993020144936071 0.013179418589603727 0.01993020144936071 0.08189663699154634" free_energy=-2694.25726242 pbc="T T T" config_type=wetmd 
Hf      10.28079999      11.23979997       7.22533997      -2.09287400      -2.81066336      -1.60237148
Hf       9.49642997       3.00695996       7.83032000      -0.22828414      -1.93179556      -0.41504303
Hf       6.60262998       8.26583002       8.41831995      -1.73292000      -1.95429480       1.88879032
Hf       2.24496001       9.41069001       1.44290996       1.55414799      -1.40621739      -2.75665915
Hf      10.17629997       0.91951102       2.44667003       0.97092246       0.29802605       2.08425388
Hf       5.41770006       3.80560998       1.42494004       0.79477125       1.41809455       1.37923663
Hf       4.28269005       2.35749003       5.15516996      -1.05351636       0.44852179       1.59109848
Hf       9.61508995       6.25490006       5.42898997      -1.99129393      -0.29528411      -0.87293955
Hf       4.93334000       0.29731402       2.29831998      -2.45477400      -1.11298068      -0.34224080
Hf      10.02339998       4.57511997       2.32391999       3.90575357      -0.34118418       0.21653505
Hf       5.91620001       4.80120998       7.76153001      -1.92858966      -1.29231578       0.23925405
Hf       8.28361002       7.38679002       0.81519997       2.69473889      -0.27835478      -0.82629635
Hf       4.63655006       6.71039996       0.29483195      -4.00511318       2.05106011       2.13986499
Hf       7.28745006      11.17070002      11.18489999      -1.23700600       1.68112192       0.38670159
Hf       8.60476000       9.84650999       3.57658005      -0.58895085       1.92356459       5.33742743
Hf       1.97889002       7.09463996       3.49561996       2.09047237      -2.93347198       1.71016083
Hf      11.52039500       3.65176995      11.43359390      -0.94803821       0.71490732      -1.14007487
Hf       8.29250002       2.45578997      11.15500004       2.68573101       1.10385113      -1.02040239
Hf      11.74019546       9.45251006       4.26883003       0.68955587       1.87076578       1.24158562
Hf       7.52906004       2.65909005       4.04542003       3.17447869      -1.38763463       2.69143531
Hf       3.05864004      11.49769998       8.61734004      -2.94590562       1.34299867      -3.22381788
Hf       0.16270395       9.19647998       9.79204002       3.10476053       5.21896496      -0.02583371
Hf       6.02527995      10.62270000       6.38488005       0.07172673      -0.74436404      -1.45775169
Hf       0.58353796       1.51204001       5.85752005       1.18631919       0.38676519      -0.45524945
Hf       3.28284005       2.40826004      11.13710000       2.33905004       0.51451672      -2.20664287
Hf       3.23828994       8.98123005       5.79826997      -1.60513424       2.11889426      -0.72232765
Hf       5.51240002       5.72522006       4.60414999       1.86179252       2.65252713      -1.44943694
Hf       1.65756004       0.26445396       0.58745404      -1.29307233       0.07001360      -2.63442569
Hf       1.92706996       5.76134995       9.86673995      -1.39555552       8.58274649       2.94554695
Hf       6.36139005       1.59134996       8.32052001       0.70563823      -0.95705675       0.76204246
Hf       1.04219000       5.25966999       6.46485997       1.73341406       0.52749139      -1.55456843
Hf      10.17379997       6.60217000       8.87085006      -0.58678122      -2.10827439       1.75587696
O        6.08382004      11.29859998       1.08387998       1.88424743      -0.12744560      -2.20374343
O        6.95680998       1.34318002      10.25610001      -1.66270827      -4.32320803       2.87876509
O        4.94931004       5.68430003       2.31177998      -0.61479646      -0.68044069      -2.46254095
O        6.54153004       6.98346004       0.39727295      -0.81138012       0.09381514      -0.87851975
O        4.04375005       7.50718005       4.80616997      -1.99496971      -0.28645306      -1.43769508
O        2.29323003      10.28780000       4.57989005       1.59005113      -3.31688721       0.84396468
O        1.73331002       0.57548896       7.28266004       2.54406906      -0.50330503       2.48134427
O       10.93409996       1.22549997       7.26956005      -0.94100926       2.65622277      -0.25413122
O        9.27201997       2.85465995       2.76673998      -2.61603615      -0.18598195       3.12168327
O       11.66905597      10.76390002       5.88126005      -0.75451668       0.12884299      -0.47179504
O        8.18791997       0.76180000       3.34992996       0.07820335      -0.29263610       0.02993528
O        8.81519996      10.55880001       5.97836995       0.19110328       1.36959414       1.11579443
O        0.91296002       8.52234004       2.61214003      -2.81235504       1.29467921       1.10626232
O       10.65730002       5.17694997       4.30646003      -1.12497879      -0.02837540      -1.42291267
O        8.68206003       1.36262999       8.58420001      -1.74107404      -0.13697122      -2.56592524
O        2.75968001      11.34610004       2.02935999       1.85995806       0.38418176       0.09563513
O        8.86834002       0.42916606       0.11735096      -2.08395039       0.28748342      -0.48937433
O        1.52426005       4.17776994      10.49270006       1.20863091      -6.84416154       2.06574701
O        9.34061001       7.18556997      10.75920006      -0.10970686       0.21962046       0.12715550
O        8.15481995       3.14447997       6.13269003      -0.09475570      -1.58815717      -2.24801993
O        2.06560000       5.24234997       4.68698001      -1.51058489       2.19928450       0.31077283
O        5.81374001       1.36631000       6.28895995      -2.00356716       0.22326970      -0.27676496
O        1.69480005       2.28438004       0.21713898      -0.45382704      -0.12759615       0.65211302
O        0.18138598       4.53447001       1.21881996      -1.88973804       0.78022287       1.05687749
O       11.17389997       6.37091001       6.48181998       2.59452987       1.45681754       2.10259977
O        8.39054005       7.97550999       7.99581998       0.95266050      -1.65353274       0.28901395
O        9.78541997       3.09774998       9.88415995      -0.69180201      -0.65369549       0.87558834
O        6.23723998      11.35570003       8.17836000       1.01444244      -0.94797097      -0.30740045
O        8.50528997       9.22192996       1.86743000      -1.26716365      -2.94784563      -3.13394465
O        6.89461998       3.50026999       8.96835999      -0.22270908      -0.30702301      -1.61384486
O       10.51710000      10.01930000       8.86928998       0.44013047       0.26758406      -0.14814009
O        6.11055001       4.11815997       3.72604000       0.19510064      -5.89589228      -1.44983411
O        6.67726004       9.76362001       4.54477999       0.49378786       1.88101862      -0.14380770
O       11.72890000       0.77083601       0.96836106      -3.09026820       0.78659346       1.76157457
O        2.63749996       7.45059995       1.62511996       0.39305851      -3.53249023       1.85173709
O        4.49770002       4.31514005       6.00114996      -0.42362937      -2.98375406      -0.31496116
O       11.28599998       1.64942995       4.18833004      -0.69900424      -1.68274319      -1.37613235
O        6.59390995       9.32387002      10.17110001       1.52347439       1.64615636       0.04395847
O        3.96125998      10.55180000       6.92997001       0.76446494       0.64981091      -0.21930509
O        6.51582002       5.53396001       6.22143000       2.33240290       2.06728129       0.78249530
O        0.28733395       7.48473998       9.09754004      -0.90426099      -3.10459710      -0.09040984
O        4.31507997       4.33795004      11.78166129      -0.99702563      -0.26002597      -0.70535175
O        6.97350996       3.61546998       0.28362502      -0.86627261      -0.52873460       1.38445059
O        2.37094000       1.68117999       4.75921004       3.48471795       1.57856360       1.28489744
O        0.92488402       7.96832006       5.01663000       2.54000660      -0.82773453       0.98928974
O       11.08705590       5.03830000      10.01429999       0.37397917       3.18862827      -1.04264987
O        4.43515001       1.80426998       1.20239997      -0.23319471       1.78662709      -1.22342940
O        5.40381005       6.20705002       8.84433999       1.95192430       2.63567951       0.05554882
O        0.47590904       3.52306995       6.75519994      -0.39129575      -1.56588291      -0.76798446
O        5.48860997       1.52227999       3.74013999       0.03951272       0.40209085      -0.54087012
O        5.38289005       8.50411999       6.77473998       1.76383262       2.51151812       1.20725844
O       10.09129998       8.44879001       4.62959998      -1.54153454      -0.21373010      -1.41831017
O        7.43781003       6.06558996       4.03529997       0.08039351       1.38531499       1.73079362
O       10.42479995      10.77340003       2.72084001      -0.55558147      -0.34707479       2.58035421
O        3.85713000       8.97240001       0.60663005       1.79349545       0.48773929      -0.46657119
O        3.39944998       6.98038001      10.60419997      -0.34662363      -1.92909096       0.50620363
O        4.33070003       1.43658996       9.13698002       0.95816834       1.18238265      -1.07418746
O        8.76578996       5.88193002       2.00224003      -0.51275767       2.79211518      -2.22309110
O        9.62344006       3.59365998       0.65691105       1.14824004      -1.32031423      -3.17120437
O        1.75292005       9.88858996       8.69235997      -0.25104988       0.45639321       1.48149104
O        0.98269901      10.18550006      11.53815789       0.93349908      -0.64075089       1.57192254
O        9.50727005       5.09258997       7.32386005      -1.09702972       0.46772660       2.32864911
O        2.37687001       5.50563998       8.22197998       0.09116690      -1.13031555      -7.46238478
O        2.89892004       0.40969495      10.67509997      -1.38355883       0.27662056       1.22763196
96
Lattice="11.80878667 0.0 0.0 0.0 11.80878667 0.0 0.0 0.0 11.80878667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.15870694 stress="0.08023661617020146 -0.012109714982803974 0.014221385947214041 -0.012109714982803974 0.05305671270971027 0.020398813461452805 0.014221385947214041 0.020398813461452805 0.08951985634916088" free_energy=-2698.15870694 pbc="T T T" config_type=wetmd 
Hf      10.28509999      11.19809999       7.28465002      -4.81230576       0.52875162      -2.59071457
Hf       9.48974998       2.93768001       7.80041000      -4.66952202      -0.73461472       1.38268788
Hf       6.63588000       8.24117001       8.34395995       0.85049922      -0.60022718       2.21028209
Hf       2.28593004       9.38616000       1.36004004       1.15834281      -4.04703034      -0.60280515
Hf      10.26249998       0.89270696       2.43462003      -6.19620511       1.90745413       6.60140254
Hf       5.50073004       3.81526003       1.38354000      -0.66858506       1.70557491       0.01131016
Hf       4.33491997       2.36227999       5.13252994      -0.31842147      -2.14475211       2.27763699
Hf       9.49591996       6.24767004       5.48547001      -1.62892812       1.29637553       0.29313442
Hf       4.78883001       0.35225504       2.26862002       1.83652665      -0.96349801      -1.78452024
Hf      10.04169999       4.52559999       2.40531995       1.16998853       0.56730727      -1.15865199
Hf       5.86333997       4.77592006       7.77209997       0.65275570      -1.22366080      -1.33054734
Hf       8.23103004       7.46272995       0.79765603       2.47995005      -3.03377289      -0.94885726
Hf       4.65392998       6.72685998       0.34045098      -4.44565342       0.63169575       1.27534781
Hf       7.27687996      11.22560006      11.21400005       0.40979334       0.87298226      -1.31104984
Hf       8.53557995       9.70795995       3.59039995      -0.63739032       3.01103162       1.28779080
Hf       2.05280003       7.03763004       3.64419003       1.54248633       0.86078657      -0.61549719
Hf      11.49802263       3.59481997      11.36629998       0.30642971       2.17507427       1.32326767
Hf       8.38373005       2.51105996      11.14090000      -2.10653187      -1.70200997       0.13373327
Hf       0.01672349       9.44921998       4.32806001      -0.59671279      -0.35919414      -0.48067516
Hf       7.56905001       2.69784001       4.04467003       0.80747590      -6.51906844       6.20134448
Hf       3.07920005      11.58051763       8.60327004       1.86099796       0.68481438      -2.39003772
Hf       0.17520602       9.23754996       9.75797996       4.70422730       1.91661416      -0.67004287
Hf       6.07407001      10.60889999       6.37943000       1.38222353       7.00625370      -0.92793431
Hf       0.55432901       1.52940001       5.88249004       1.37626847      -0.75131622      -3.24301741
Hf       3.27082005       2.45542994      11.18519995       1.25966940       2.58190032      -3.89808129
Hf       3.34301000       9.01780002       5.81274995      -2.38525547       1.91303820       0.97110713
Hf       5.43915997       5.59972995       4.54417002       3.91107529       2.07353859      -0.33916600
Hf       1.62310001       0.26214597       0.53289004      -2.59769864       0.54988435      -0.41890436
Hf       1.87133996       5.82214006       9.91234997      -1.08944374      -1.74873383      -3.32610529
Hf       6.43992004       1.51706998       8.29639002      -0.92252941      -1.01039824       0.75788686
Hf       1.00658995       5.28176006       6.50708003       1.31205005      -0.65107199      -2.70711667
Hf      10.12479996       6.64059998       8.87926004      -0.86316904      -0.99265202       0.80338327
O        6.19220996      11.25579997       0.90771203      -3.42563584       1.52337697       3.64181992
O        6.73457005       1.09997006      10.55520000       0.09968902       0.47799246      -0.34077812
O        5.13571005       5.78728005       2.00520000      -0.41920091      -1.74813802       1.13889918
O        6.46484000       7.17747997       0.40002501       1.04044627       1.00652124      -0.96500529
O        3.88872001       7.42669000       4.88641995       0.66806861      -1.75355538      -2.12942342
O        2.48857000      10.10660002       4.56249005      -0.52459242      -1.16950496      -1.08448955
O        2.04089996       0.49572495       7.27646004      -2.45814246       2.01240658       0.19253988
O       10.57660001       1.45102001       7.25330997       2.65186575      -1.60153554      -1.26825708
O        8.97343995       3.02873000       3.03064999       3.90479671       2.53857078      -2.09200442
O       11.50483972      10.75780005       5.86858000       1.06278590       0.25798956      -0.35924593
O        8.33684999       0.88207598       3.46729004      -1.14941880      -1.00113593       0.03510585
O        8.74084996      10.83829996       6.04868006       0.52448280      -0.19277766       1.63194630
O        0.78025200       8.40478004       2.58816000       0.14343595       1.49588996       1.08162842
O       10.53469995       5.20362002       4.32976001      -1.03253880      -0.02999523      -0.77171662
O        8.55651999       1.15462998       8.65055006       0.05329410       1.73686613      -1.04635830
O        2.80163995      11.24649996       2.02869995       0.79384342       1.71028977      -1.06430567
O        8.78648997       0.61667102       0.23065501      -0.09396728       0.06280498      -0.66116285
O        1.63527003       3.80613998      10.50769999       2.23960749       2.93364870      -1.62359789
O        9.28553001       7.04072005      10.59700004      -0.48944541       1.18148928       1.13734191
O        7.78860003       2.99004997       6.30216003       1.75538208      -0.13159473      -0.41196015
O        2.18104995       5.44174999       4.65587004      -2.26962076      -1.01065060       1.69971854
O        5.43777999       1.26161995       6.38523001      -0.02362612       0.21455369      -0.18367293
O        1.55846002       2.19248003       0.16544901      -1.04724938      -1.71836054       1.78857070
O       11.76291024       4.63932003       1.31897003      -0.58628890      -0.39604040      -1.31652898
O       11.17850000       6.42789999       6.53154997       1.06326826      -0.37165246       1.02592499
O        8.46671996       8.10506004       7.66193001      -0.65299973      -1.32260107       1.25844937
O        9.57530004       3.35885999       9.86298995       0.48746344      -1.88099729      -1.41347496
O        6.13496001      11.33200006       8.33075997       0.75663114      -1.04480555      -2.75918540
O        8.48811004       9.20258001       1.66833003      -0.54538789      -1.17681493       0.40376181
O        6.84651003       3.41800004       8.99482000      -0.37745077       1.29677191      -1.70009493
O       10.56290004       9.87764997       8.75836995      -0.17910054       0.49767567       0.25851665
O        6.21136003       3.82279002       3.42118995      -4.03517731       1.75701088      -0.25575898
O        6.59712002      10.04760002       4.21854001       1.45391383      -0.10183966       0.86823024
O       11.58224065       0.75392195       1.32560999       7.61413779      -0.87178146      -6.26404829
O        2.85464995       7.27381003       1.69809998      -0.15803353      -0.05360573       1.21165453
O        4.39570003       4.11599003       6.03365999       1.80157255       1.06219619      -0.39564725
O       11.41019997       1.67126003       4.08680001       0.09269740      -1.16147450       0.90551581
O        6.57047999       9.43152995       9.94969006       1.52217645      -0.87894848      -0.13132260
O        3.90421999      10.64809997       6.78594004       0.56356382       0.80379400       0.57658684
O        6.55893997       5.70934005       6.12936997      -2.16083048      -1.67618819       4.50033553
O        0.33912202       7.42450998       9.01097997      -0.11307203      -0.54048465       1.88177647
O        4.43408001       4.42032006      11.67344463      -1.26209887      -0.03543339      -0.23510974
O        6.96986001       3.64500000       0.30773096       1.83379168      -1.06360013      -0.23566555
O        2.52479995       1.82173998       4.83397004       0.02534232       0.24746344       0.90736946
O        1.04441999       7.96888005       5.18652999       0.92102500       0.34896734       0.05570207
O       11.13540006       4.96469001      10.05100000       2.15878061       3.10026406      -0.66226052
O        4.20317005       2.06660002       1.09826003       1.56558180      -1.93981952       2.33716863
O        5.75243999       6.33349996       8.78679004       0.89269699       1.97632643      -0.18515885
O        0.29138500       3.34009004       6.35480998       0.90183571       3.63691825       1.34798705
O        5.54759002       1.27233996       3.86207998      -1.51565733      -0.34740338      -3.47537681
O        5.43753000       9.00996004       6.82958000       0.75115232      -5.91168195       1.37790307
O        9.93343999       8.42895995       4.41225997       0.17354328      -0.03832234       0.21077937
O        7.33347994       6.26630005       4.27477995       0.29292577       0.66667022      -1.88095410
O       10.49570002      10.86909999       2.87195006      -0.66333291      -3.29610015       2.54284502
O        3.91271003       9.09628995       0.51249402      -0.26832743      -0.42145273      -0.17938150
O        3.38816999       6.71155000      10.48379995      -0.56753290      -0.15643847       0.84664585
O        4.52252995       1.68413999       8.92082000      -1.21051018       0.29126628       0.83800603
O        8.62224994       5.69491998       1.93562003       0.61004376       2.93991999      -1.95577477
O        9.81961002       3.22692998       0.62250999      -0.29184888      -0.87208348      -0.00063449
O        1.81932001      10.02750005       8.80416005      -1.84272371      -0.89005044       1.46669644
O        0.96597398      10.26179995      11.51527467       0.64108560      -0.47719717       1.35724152
O        9.28330996       5.35802002       7.67811997      -0.16778761      -1.56557902      -0.93260819
O        2.45899998       5.60225006       7.90540995      -2.92641774      -0.26571895       1.14385910
O        2.99074999       0.53383403      10.63640006      -1.68531869      -0.46335741       1.52384685
96
Lattice="11.84499839 0.0 0.0 0.0 11.84499839 0.0 0.0 0.0 11.84499839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.42857369 stress="0.07300736689791049 -0.0005201789610335575 0.0018830295242315898 -0.0005201789610335575 0.06747351160075048 0.008174327517936529 0.0018830295242315898 0.008174327517936529 0.05495415972680757" free_energy=-2699.42857369 pbc="T T T" config_type=wetmd 
Hf       9.80508001      11.20830000       7.31361999       3.88785171       2.34995506       1.46778476
Hf       9.10600005       2.80023994       7.80595000       0.11815197      -0.57724319      -0.96811879
Hf       6.90943998       8.27624003       8.49855999      -3.31639700       2.90327762       2.17113259
Hf       2.38307000       8.89389996       1.27188004      -3.89390326       1.62034738       1.36044037
Hf      10.18500004       0.74697699       2.88882999       3.41446386       1.07249432       0.06048458
Hf       5.89126003       3.90655995       1.09480998      -1.86509186      -0.06841859      -3.60256200
Hf       4.37198997       2.16727000       5.27000005       0.55173913      -0.85358584      -1.78220594
Hf       8.50848005       6.60071004       5.77239997       3.56044010       0.97170145       0.19682688
Hf       4.26351004       0.47105498       1.88080996      -0.30038912       0.17327866      -5.20993101
Hf      10.33509998       5.12107999       2.49601004       0.01695241      -1.13639841      -0.10485553
Hf       5.58469003       4.73832995       7.90176005       1.54833805      -1.69738343      -2.63793618
Hf       8.24814002       7.53350000       0.15837201       1.34825072       1.32968334       3.75437076
Hf       4.28036998       6.80915998       0.60513905       0.17145237      -4.86094826      -0.24593691
Hf       6.92571003      11.19959996      11.40730000      -0.24430115       2.66175970       4.09231512
Hf       8.53978994       9.06493996       3.64698996      -3.29920301       2.94256556      -2.38426788
Hf       2.50854999       7.12776000       4.07730998       1.32566029       1.04478531      -0.20865584
Hf      11.68834142       3.52718005      11.21230005       0.30986474      -0.10857057       1.17581046
Hf       8.77310999       1.96952000      11.18290005       0.40110801       0.91253564       1.15186584
Hf      11.71758541       9.35658004       4.76988005       0.13651647       1.07142097      -1.04080100
Hf       7.66926002       1.76964004       4.39730996      -1.39312526       3.85821598       0.59122886
Hf       3.22590003       0.61967097       8.30028004      -1.29121058      -3.89908758       5.79712549
Hf       0.88325796       9.71646995       9.61955002      -0.04616049      -0.33599912      -3.88260397
Hf       6.20033998      11.04100005       6.16091994      -0.33580412      -3.45210294      -1.46873178
Hf       0.80029002       1.71971005       5.90400998      -3.23440785      -0.76441747      -4.09229435
Hf       3.45779998       2.97242002      10.62149996      -5.96624122       1.15454293       9.36638601
Hf       3.75459004       9.10417995       5.91910004       0.58861376       1.77401871      -0.92309717
Hf       6.04151999       5.61338004       4.39433994      -5.75296107       0.02870810      -1.19852013
Hf       1.24640997       0.16392897       0.03654372       0.14970149       1.83678610       3.19864291
Hf       1.44255000       6.07174997       9.55275999      -0.34281628       1.99304466       5.57665874
Hf       6.39784005       1.23642002       8.73762996       0.47003471       2.79062496      -1.08811938
Hf       0.48016200       5.32671994       6.35651000       0.36172695       4.64381688       1.93865862
Hf      10.15490001       6.32248998       8.85170002      -0.28165776       2.80083592       1.49579322
O        5.64602994      11.26860004       0.99135506      -0.11061418      -0.04162934      -0.32012838
O        6.47941004       1.34489000      10.66070003       1.50439236      -3.31887071      -1.05945612
O        4.96440999       5.29685005       2.45788999       3.00482387      -0.56252895      -1.14307894
O        6.84501006       6.40811002       0.44422902      -3.25310879      -1.25063457       0.03138090
O        4.11994001       6.42239994       5.38998005       1.61088612      -0.64210221      -2.02018290
O        4.16717005       8.74226005       4.06850003      -1.80376831      -0.47611919       1.88853284
O        1.80758999       1.09950996       7.31165005      -0.50437657      -0.23653906       0.92446376
O       10.71669999       1.05486000       6.89539998      -0.95360440       0.70921615       0.59182393
O        9.09027001       2.71693999       3.44968000      -0.14223095      -0.56111687      -1.94773621
O        0.09602077      10.93100005       5.72649006      -1.18934880      -1.30980494      -0.30320931
O        8.16407997       0.15923599       3.67392998       3.14961809      -0.15228686      -0.70108615
O        7.92642003      10.62970002       7.24439000      -1.07894210      -0.28720215      -0.66289256
O        1.20827003       8.66391995       2.94172004       0.89031413      -0.41914528       0.28065032
O        9.91895996       5.63474000       4.67536004      -0.70628599       0.88898735       0.60917052
O        8.35936005       0.96044400       8.24004005      -0.55573421      -0.21251856       1.91769790
O        2.48198995      11.49240003       1.57277995      -0.25142242      -1.16968470      -1.19119212
O        8.53989003       0.17788096       0.37701398      -0.24882369       0.84244158      -1.49463161
O        1.59386997       3.68699999      10.13479999       2.10180943       2.55533510      -1.37268752
O        9.04116006       7.07101997      10.28660004      -0.68259692       0.75952088       0.96273053
O        8.54973002       2.24180003       6.01159005       0.33272286       0.83524778       0.92805659
O        1.19093001       5.70538002       4.66906999       0.79263032       1.32528700      -0.97728209
O        6.01724994       1.15903996       6.07946994       0.62794344       0.18060324      -0.88061961
O        1.16733999       2.20823000      11.80241752      -0.68104096      -0.66958010       0.45131410
O        0.05990478       4.83515997       1.53947999      -1.22308367      -0.30496108      -0.68577180
O       11.49929998       6.83596000       7.61514994       0.28930203      -1.58041776      -3.90139469
O        8.50060005       7.68332999       7.85469999       1.55756477      -2.03174549      -3.25282353
O       10.08000005       2.53443996       9.66985005       0.03640319       0.63918133       0.28148391
O        5.01315997      11.83840002       8.15852005       3.23605690      -0.70055266      -0.07105509
O        8.00322999       8.94889996       1.71738997       0.81875296      -0.83720474      -1.21631664
O        6.97831995       3.19983997       8.31433994      -0.47786617       1.30999987       0.19750135
O       11.24270000      10.73699995       8.74219005      -2.03224821      -0.30327730      -0.46489751
O        5.76050996       3.40982999       4.18936995       0.55741945       0.09675951       0.30467453
O        6.96705997      10.02800004       4.29784999       0.08189366      -0.07940095       2.81651158
O       11.56096244       0.52654500       1.21454006      -1.68157928      -1.02587876       0.84026603
O        3.09889997       6.98238006       2.11828003      -1.55706602       0.72431580       0.38427982
O        4.51135005       3.30013998       6.97417005       0.40998066       1.85451128      -0.56830847
O       11.56921342       1.65641997       4.00800999      -2.01843820      -2.10008743      -0.43996654
O        7.05355997       9.60620000      10.46680002       0.40032129      -3.41924243      -2.47243266
O        4.05484002      11.09249997       5.84247995       1.03588080      -2.15933625       0.68584361
O        6.90986000       5.12504001       6.15493999      -0.55390504       1.79609326       0.20174189
O        0.44821900       7.87385998       9.49400998       1.16104699       0.01206310       1.22091023
O        4.73563000       4.43647000      11.44247538       0.31264102       1.07314414       0.40144303
O        7.56502996       3.36905003      11.60374539      -2.79266497       1.22599274       2.63979120
O        2.50706000       1.64299000       4.87366000       0.99704960       1.68737248       0.88464244
O        1.81438002       8.57330998       5.46973005       0.30055048      -0.87750117       0.00739275
O       11.51000004       5.37219005       9.87013997      -1.24587012      -2.83589245       1.91604912
O        4.45166997       2.21353005       0.66067800       0.80356305       0.26623855       1.60257719
O        5.64167999       6.78556996       8.43077000       0.88302261      -2.75954922       0.16257313
O        0.77950797       3.57423999       6.57047000      -0.62756600      -2.82390158       0.23016909
O        4.66387004       0.81383703       3.55456995       1.90496676       2.01231731       4.32847275
O        5.60489001       9.22334999       7.30592003       0.04768330       0.17835053      -1.79662509
O        9.35146004       8.64246002       5.41868996       1.91789877      -2.19660791       0.42379125
O        7.36024996       7.20222998       4.09426006       0.35418893      -2.86741326       2.40800132
O       10.50849998      10.10079999       3.33371995      -0.84484555       0.44214495       1.12849405
O        4.11576003       8.64296994       0.65129096       1.82796076       2.22559368      -1.14454612
O        2.55828003       6.55402997      11.34630003       1.70122699       0.60159163      -0.24912713
O        4.34725998       2.39238005       9.29311999       4.00577139      -2.83418155      -6.62341277
O        9.54645004       6.61560999       1.65332997      -0.50552315      -0.66687875      -0.78403243
O        9.98069005       3.03985005       0.41827698       1.38693260      -0.13038966       0.30443308
O        2.44863005      10.18199994       8.59536004       0.16873740       1.19440988      -0.27293066
O        1.29024002       9.87325994      11.50869638       0.66063083       0.34753657       2.42533956
O        9.28761005       5.04054004       7.84643005      -1.26337213      -3.67883834      -2.36813164
O        2.17673996       5.80512995       7.98345998       1.03048268      -1.25757365      -5.41425197
O        2.62352003       0.62064203      10.32780003       0.28565958       0.81609636      -1.13888335
96
Lattice="11.85572489 0.0 0.0 0.0 11.85572489 0.0 0.0 0.0 11.85572489" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.44224306 stress="0.07391047908368031 -0.005152532824925366 -0.004564834865926412 -0.005152532824925366 0.05467832165486059 0.009263618415920404 -0.004564834865926412 0.009263618415920404 0.06543169397744342" free_energy=-2702.44224306 pbc="T T T" config_type=wetmd 
Hf       9.89079001      11.35710001       7.42593999       0.87578665       0.88136152      -0.15508244
Hf       9.21854005       2.81352001       7.86578999      -0.66396148      -1.52389743      -2.46844675
Hf       6.68139003       8.43659003       8.66161999       2.37505925      -4.67690484      -9.88573917
Hf       2.19827997       8.98472998       1.34571998       1.62563832      -0.64188812       0.77656784
Hf      10.20330004       0.72603499       2.90973005       0.75947527       1.31809743       0.25981709
Hf       5.91771003       3.93747996       0.88624804      -2.11315236       0.98844380      -0.15464342
Hf       4.43372006       2.16307997       5.29405006       2.06935243       1.24948813      -2.20152117
Hf       8.49651005       6.63526996       5.75895998       4.64140388      -1.22706432       4.13151008
Hf       4.19406997       0.52238102       1.76926006       1.74095914       4.68724312       3.84440323
Hf      10.34889996       5.27343995       2.50914004      -0.11510072      -2.55560691       1.69867498
Hf       5.59970001       4.72144000       7.77469001       3.97534457      -0.53482939      -1.14261038
Hf       8.24937995       7.49642002       0.18172704      -0.92233397      -3.51130087      -0.14148048
Hf       4.29707002       6.53684005       0.59621006      -0.35796651       3.20642971       0.26177955
Hf       6.86269999      11.05259995      11.55170000      -0.63005428      -2.52336414       4.20250404
Hf       8.60079004       9.01472995       3.57144002      -1.10777208       2.54456972       0.82071112
Hf       2.66710003       7.26086004       4.05286995      -1.97009832      -1.77919049       1.09514482
Hf      11.74749493       3.51076005      11.36919997      -2.78490803       2.70131933       0.22791096
Hf       8.92117002       1.74524000      11.31430002       1.03169214       6.25794278       0.55361509
Hf      11.50913190       9.27677004       4.86923003       4.10861591       3.68766265      -0.86523703
Hf       7.68774000       1.61220004       4.32139003      -0.72543519       4.60704523       1.58027895
Hf       3.24718998       0.63614903       8.50118998      -1.09221578      -2.85229533      -4.24069699
Hf       1.05002006       9.82974002       9.36589996      -1.78964464       3.48597418       0.28191580
Hf       6.17750999      10.92810002       6.05964001       2.31788519       0.89946249       1.27922452
Hf       0.72216101       1.69901999       5.85419002      -0.63705283       1.11992310       0.21959813
Hf       3.44126002       3.00892998      10.60799995      -3.01529393      -0.80897437      -0.18033019
Hf       3.88540001       9.13203001       6.03033005      -4.55879919       0.64387955      -2.44573344
Hf       6.09578006       5.71879006       4.35012996       0.54772993      -6.62727246      -3.17497027
Hf       1.11245005       0.17256600       0.07204819      -1.19489443       1.66708742       1.58588036
Hf       1.37296005       6.23040999       9.53930001       3.21545969      -3.50865682       0.10087621
Hf       6.33289005       1.34563995       8.95501005       2.33154434       1.80182188      -6.62254938
Hf       0.33316401       5.40064002       6.30570001       0.62791134      -0.15804834      -3.64040524
Hf      10.30960001       6.12940005       8.81856002      -4.06071163       0.96137705      -0.43125010
O        5.44370001      11.19830005       1.19323994       3.67393077      -1.49530099      -3.10293538
O        6.37348998       0.74271801      10.67850002      -0.34859778      -1.09765105       2.27856896
O        5.43912999       5.28174998       2.29947001      -0.97668046      -0.18122879      -0.33144038
O        6.42022003       6.07066999       0.33644200       1.14359339       1.77393326      -1.35371210
O        4.45347999       6.02329000       4.73822996      -6.84954883       2.42020493       1.23483521
O        4.09655000       8.50544997       4.18769005       0.84921051       0.09566996       1.61317454
O        1.78144004       0.81148702       7.25358004       1.25796455       0.75761164       1.24556763
O       10.53039996       1.30896000       7.05916002      -0.65764442       0.42647894       1.22827121
O        8.94983005       2.37727000       2.90939999       0.35162586      -1.22404543       0.12965784
O       11.29585784      11.08439996       5.88208998      -1.28804378      -3.01121355       0.43976663
O        8.58764002      11.73645084       3.62192004      -0.97720981       1.04477181       1.07089408
O        7.81605001      10.40939996       7.35565000       0.05113818       0.37299963       0.35885561
O        1.21982996       9.13913005       3.05940004       1.16872562      -1.04126176      -2.34167102
O        9.91353996       5.63709000       4.63270998       0.33675207      -0.41809863      -1.47468833
O        8.34639001       0.93031197       8.59654996      -0.33471920       0.27385290       0.97545410
O        2.46873004      11.57629494       1.42745002      -1.68168603      -0.94315496      -0.80082256
O        8.49067004       0.08767972       0.37706196      -1.43299933      -1.44164414      -1.14100674
O        1.91123995       4.15311994      10.01380003       1.61768430      -0.75144452       0.83758482
O        9.13505002       6.90307003      10.22340000      -1.12411653       1.76330474       2.48367506
O        8.55549003       2.66210996       5.79775997      -0.15945180      -1.59407268       0.65096077
O        1.17573994       5.99045000       4.57572994      -0.22620225       0.39159223       0.23898062
O        6.25274997       1.15204995       5.88343999      -0.00952634      -2.11447978      -0.26246023
O        1.25329002       2.14933006      11.53500690       0.45290867      -0.24457555       1.60905439
O       11.71973593       4.82284996       1.37469999       1.71719266      -0.50733528      -0.66244255
O       11.28624190       6.84274004       7.29227997      -0.58252017       0.01720830       1.83290877
O        8.44617005       7.54368998       7.51245003      -0.97773287       0.32948587       1.13239312
O       10.23680005       2.54947998       9.82456001      -0.38285777      -0.38316853       1.33505404
O        5.21778005      11.84540721       7.91384006      -0.36336592       0.29290313       1.41650091
O        8.15200995       8.94725001       1.55579002      -0.26966382      -0.53332323      -0.97516309
O        7.22785999       3.30529003       8.61182997      -1.71311560      -0.17470548      -0.84756999
O       11.10600003      10.80739996       8.91668002       1.13503205      -1.00118926       0.06919137
O        6.07138003       3.42439003       4.30605998       0.31011141       0.08260997      -0.29135035
O        7.13854002       9.82186995       4.73741002       1.13712025      -0.31945035      -0.94158618
O       11.16570001       0.67606702       1.07833995       1.95890798      -1.12192529      -1.45660784
O        2.85476999       7.08288000       2.13138997      -0.30948757      -0.06574999      -2.45365780
O        4.57637999       3.77384997       6.49379002      -0.41298660      -0.03747292       0.28033221
O       11.38640002       1.51115002       4.23467998      -0.17287963      -0.87439346      -0.95211415
O        6.61033998       8.84014005      10.35689996       1.19367279       3.63219514       7.64304257
O        4.41169994      10.72170003       5.13913000       0.37194427       0.49696361       2.63087529
O        6.80515005       5.64514004       6.22039001      -0.25158504      -1.71187178       1.24864384
O        0.76230699       8.03995995       9.34746999      -0.89964170      -1.58446996      -0.51698857
O        4.37403004       4.49811004      11.32780001       1.46493184       1.00574777       1.50411425
O        7.18701002       2.97827001      11.78727171       3.10116108      -1.62476666      -0.74532752
O        2.52705001       1.86279995       4.92128994       0.04664794       0.44607008       0.48404379
O        1.70186002       8.79806005       5.57026995       1.50557025      -0.88017131       0.20343420
O       11.44730003       5.25909001      10.28819995       1.19938845       1.49305407      -1.87042627
O        4.51610999       2.14271006       0.59510404      -0.80523740       0.33056193      -0.01326105
O        5.81239006       6.50634997       8.45815002      -0.36300765       1.03824483       1.18408077
O        0.51424195       3.51511004       6.65477997      -1.00651347      -2.30085219      -1.09812629
O        4.99933997       1.22958995       3.60817001      -0.99079226      -1.37016690      -3.37610655
O        5.23736997       8.96590001       7.41425996       0.52571034       1.20705847      -0.64105421
O       10.03879996       8.24010000       5.18397001      -3.68930337      -1.24726089      -0.30822569
O        7.44671999       7.11111999       4.29342000       0.98012474       3.53118915      -3.11938611
O       10.35490002       9.96029004       3.33387999       0.14167924      -0.37733304       0.22512356
O        4.30746998       8.59077005       0.67754602      -1.93557129      -1.78850838       0.17081860
O        2.57741005       6.81430006      11.00290004       0.59332668      -0.74543701       0.30035661
O        4.57439001       2.34600005       8.74617999      -2.04868057       1.35551030       3.10478077
O        9.56105005       6.58806994       1.47658999      -2.18046148       1.57595111      -1.43728143
O       10.01049999       3.35693997       0.45677298      -0.95999182      -2.62427742      -1.14641525
O        2.50554005      10.54690005       8.35986001       0.80231374      -1.10367475       0.81557003
O        1.19564001       9.90927000      11.55878688       0.25076457       1.00383536      -0.89593371
O        9.48303997       4.80042000       7.66151004       0.80431236      -0.28754969       0.85586284
O        1.84604994       5.58547006       7.32027003       1.50912155       2.05240880       4.47249761
O        2.55304001       0.83308400      10.21519998       0.22479180      -0.76802760       2.08311843
96
Lattice="11.93672926 0.0 0.0 0.0 11.93672926 0.0 0.0 0.0 11.93672926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.65840215 stress="0.09061044138661295 0.002457517260509011 0.0016820114929990621 0.002457517260509011 0.07636599810631815 -0.004054335343350929 0.0016820114929990621 -0.004054335343350929 0.07612948672855831" free_energy=-2683.65840215 pbc="T T T" config_type=wetmd 
Hf       9.57583997      11.37210000       8.21597996       2.63403840       2.85306719      -1.52810761
Hf       9.46481001       2.76719000       7.88852003      -3.06150856       2.68476005      -2.35576297
Hf       6.70405999       7.73210005       8.48659003       1.70129538      -1.29080874       2.65400864
Hf       2.91926000       9.90913996       1.30583998      -1.35953380      -1.95252354       0.51818347
Hf      10.20690000       0.16610305       3.67638000       0.34488591       2.54034673      -1.82663940
Hf       5.94123996       3.86909001      11.21409996       2.67828923       3.71803242       4.58054465
Hf       4.08406000       2.23942005       5.17138001       3.13150862       1.43140599       1.23369427
Hf       8.64761997       6.35245002       5.58626002      -2.48725642       4.31100441       1.71058324
Hf       4.50620005       1.29524996       2.32832004       0.71101815       1.41048172      -2.53430728
Hf      10.34610004       5.36015998       2.41651003      -2.82319778       2.49052285      -0.03297400
Hf       6.32593998       4.19988006       7.05419995       1.10576959       2.17600377       0.85779059
Hf       7.52388995       7.23445996       0.01433171      -1.87928745       1.63056697      -0.13585830
Hf       4.23695996       6.75409995      11.67958728       1.00119289       0.67224796      -0.46956854
Hf       6.50791004      10.50200005      11.92395481      -0.71212066      -3.62183796       1.55787365
Hf       8.16694006       9.01069994       3.34469004      -1.49784155      -0.31241985       4.04134162
Hf       2.42687003       7.11757002       3.21853003       3.28245029       0.89632140       2.01528403
Hf      11.71789129       4.30984001       0.22043498       2.32915090      -3.96223869      -4.63444719
Hf       9.30602000       1.23495002       0.71315702       5.59289094       5.90407091       1.64602126
Hf      11.66008529       9.75891001       5.28781004      -0.81819687      -1.86398495       0.66795087
Hf       7.47178995       2.15157002       4.38311005       3.13624590       1.02945196      -0.83566248
Hf       3.67921998       0.51744098       8.93162998      -0.38791034      -2.86769507       1.59891788
Hf       0.59290498       9.49172996       8.29301997      -1.41125015      -1.46094825       3.31015704
Hf       6.16366003      10.82099995       6.54770006       3.11424445       1.36267863      -3.68426213
Hf       1.16051997       1.53331000       6.07027995      -1.05399401      -0.17597840       0.91295019
Hf       3.03798999       3.03285003      10.75110002      -4.18333855       7.62067750       1.49372900
Hf       3.61213998       9.47657998       6.25977003      -2.36765520      -2.24314321      -4.39728462
Hf       6.31219997       5.51528005       3.14273001      -2.34722081      -1.10631859       1.56852836
Hf       0.92816700       0.23220698       0.32144394      -3.92665858       4.02968676      -0.49072340
Hf       1.47061006       6.00670003       9.37543996       1.59963555      -0.43707645       1.71281965
Hf       6.95604005       1.26095000       9.59004003       1.41383158       2.91466249       1.24269765
Hf       0.13564696       5.05647002       6.14725001      -1.39431976       7.23543745       0.38683448
Hf      10.14940005       6.35988995       8.99634997      -1.79683570       0.23531303       0.78678767
O        4.95650003      11.40897924       1.33889995      -0.78965504       0.58012021       0.94694408
O        5.90132999      11.72360123      10.64509995      -0.76024008       1.99940850      -2.72409749
O        5.57765006       5.64517005       1.23986998       1.65394095      -0.29305036      -2.04187595
O        5.97406000       6.48141003      10.67279997       0.39278852      -0.75191006       0.64499956
O        4.38169005       5.97551998       3.50578002      -2.05838707       1.36191440      -0.43209443
O        3.31458000       8.24262000       4.78816003       1.93549694       0.90453420       1.78492579
O        2.61811995       1.48619000       7.79029997      -1.93625230       0.07587195      -3.04893990
O       10.87260005       1.62939995       7.45888002       3.39156401      -2.25880130      -2.50648912
O        8.59345002       1.81310001       2.70640997       0.88293073      -2.87786612      -3.25787966
O       10.83050004       9.56210999       7.12777998       2.26080798       2.17004724      -2.21896963
O        8.94882997       0.93542406       4.80467999       1.37860891      -2.22527522       1.85394783
O        7.88731000      10.89870006       7.47289004      -1.65258440      -0.82966335       0.40570571
O        2.04200004       9.07853996       2.93772003      -0.20910616       1.41772495      -1.64371781
O        9.41149998       5.02830005       4.69216999       4.87368851      -2.17387388      -4.93968213
O        9.05839995       1.23207995       8.97021999      -3.60926399      -3.58410207       2.20234200
O        1.74732994       0.29080797       1.92500004       3.85945749      -0.30917536       1.01752433
O        8.15403001       0.17097395      11.80731232      -2.99897096      -4.01918975      -1.69874880
O        1.73984000       3.94907995       9.49919006       0.53573918       0.90339439      -0.50804270
O        8.49220006       6.47503999      10.58429998       3.09439192      -0.54659930      -1.61953086
O        8.29753003       2.83721002       6.14349996      -1.30993395       1.01014601       1.74580309
O        0.89026204       6.48893996       4.24927997      -0.47566569      -1.64738229       0.97918912
O        5.70234006       1.20766003       4.40957998      -1.11822527      -1.83956566       0.27656135
O        1.65464005       3.50113998       0.32222795       0.30656178      -1.24250424      -1.28629980
O        0.20225105       5.82236005       1.19606003      -1.70922085       0.23150997       3.12477936
O       10.33490005       6.27498996       6.52636005       5.59442661      -0.53437538       1.39722440
O        8.61794001       7.30334002       7.92147006      -1.82723287       0.11287154       0.85115954
O       10.92100002       1.64027001      11.42300001      -0.31384263      -0.58607503       1.23058428
O        5.56601998       0.40831098       8.00582000      -0.93136173       0.10247973       0.72832921
O        7.66577004       9.06425002       1.51645999       0.30973466       1.63718107      -2.83435492
O        7.32883998       3.13394004       8.53781006      -0.53623437      -0.57304807      -0.98770044
O       10.77790000      10.82200001       9.44997003       2.64200635      -2.08943023       0.32355391
O        7.70716996       3.85998002       3.64887001      -3.30579622       2.13625744      -1.76332887
O        7.04396003      10.30579998       4.64942003      -0.60596101      -0.99981063       0.99861314
O       11.11620004       0.62442105       1.80228999      -1.72781078      -1.62136284       0.66709543
O        3.02193998       8.00703003       0.89251402       0.12117967      -0.28486108       1.20133403
O        4.61648003       3.32761001       7.08837003       0.10284862      -1.11707294      -3.61223801
O       11.91303831      11.71960421       5.00332006       0.11770829      -0.43762568       0.98459240
O        7.08908003       8.77215002      10.23719995       1.06132806       0.50218277      -0.45989140
O        4.23387001      11.31220006       5.45691004      -0.75055153      -3.02679353       3.15868889
O        6.63691004       5.71504002       5.52768995       1.03079563      -1.72602931      -0.09304813
O       11.79456031       7.80344004       9.44030999       0.77939454      -0.19159511      -2.35548702
O        3.71682999       5.00921000      10.80109999       2.10988671      -2.62572904       2.22861684
O        7.61110006       2.81723999      11.00929995      -1.83183962      -1.03603466       0.80827049
O        2.28434000       1.86428005       4.50261998       0.85016436      -2.12103660       1.36450387
O        1.55590002       8.96490003       6.16237002      -3.41706553       3.69884231       2.20596580
O       11.25312925       5.06711997      10.40989995       0.78209215       2.34931619      -1.29299026
O        4.84484995       2.59761002       0.96007997       0.25260025      -1.23452812      -0.35605279
O        6.09551001       5.95919006       7.96228997       0.05169505      -0.32729908       0.82525252
O        0.92846996       3.36259000       5.64463003      -1.73053214       0.46655805       1.62444367
O        4.76130001       3.07553005       3.59753002      -2.24746317      -0.03317199       0.21297017
O        5.47882003       9.11497002       7.30029997      -0.82106736       0.28801272      -0.48595570
O        9.11636005       8.24900006       5.11268998       0.14946304      -0.63683873      -1.93131700
O        7.42582996       7.03197006       3.03904997       0.05500242       1.31461606       1.80828051
O        9.82061001      10.25300000       3.68649005       1.58675082      -0.66234528       0.10563401
O        5.48136004       8.72877994       0.10635805      -0.66669767       1.00642712       0.52380271
O        2.94885998       7.14154995      10.22009999      -2.38753934       0.06670032      -1.87736870
O        5.17819004       2.87410001       9.98270996      -3.10101191      -4.41377055      -2.97102357
O        9.30220001       6.68747999       1.51515996       0.86084102      -1.76789886       0.29813371
O       10.05699998       3.83354005       1.21860004       0.85193753       1.32087445       1.54555374
O        2.29734005      10.61780006       8.81838002       0.07623077       0.33784179      -1.88731945
O        1.42548003      10.41159998      11.91249042       1.78943876      -1.36292906       0.81620656
O       10.14240000       4.60116998       8.05088999       0.82613415      -0.77413522       0.90922478
O        1.37389999       6.46004997       7.46822003      -1.60967382      -3.15468222      -0.34619032
O        3.01379006       1.16006996      10.88749995      -0.39677046      -3.90916169      -2.19122220
96
Lattice="11.97886511 0.0 0.0 0.0 11.97886511 0.0 0.0 0.0 11.97886511" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.13365176 stress="0.12140796776379975 -0.0005992674325260009 -0.0016123913346770015 -0.0005992674325260009 0.08959041186628205 0.0015922849746279359 -0.0016123913346770015 0.0015922849746279359 0.10586696292279339" free_energy=-2685.13365186 pbc="T T T" config_type=wetmd 
Hf       9.99428005      11.16929998       8.29759000      -2.00276014       1.53204000      -2.98531008
Hf       9.69182005       2.73645003       6.98227000       0.43053675      -0.42898592       3.53091304
Hf       6.64223003       7.42100995       8.88683996       0.21525985       1.58492259      -3.03023154
Hf       2.90778997      10.45669994       1.36109004       0.43990625       0.83476649       2.33653261
Hf      10.10770002       0.17378806       3.67834005       0.92921194       0.66669540      -1.65481660
Hf       6.35366001       3.82396004      11.56210003       0.96841356       0.30425975      -3.36369588
Hf       3.97643997       1.41743994       5.31280001       1.82250610       1.63934735       1.25980343
Hf       9.20623004       6.59581001       5.78146005      -4.48260991      -0.41054620       5.24871773
Hf       4.47385995       1.37081005       2.22105996      -2.03067188      -0.08144914      -0.71345560
Hf      10.06230000       6.01185004       2.31879001       2.47332498      -0.59556238      -3.10865912
Hf       6.54795002       4.39620995       7.41213996      -0.81515033      -1.38261516      -3.19655586
Hf       8.00993001       7.81861999      11.95488869      -2.20724996       0.02748639      -2.03949858
Hf       3.63279005       7.48126999      11.41769996       4.78317047      -2.54713058      -1.93731434
Hf       6.20895005      10.51239999      11.72091007       2.41828448       0.38911619       2.43348731
Hf       7.51996005       8.96621995       3.35950003       0.28340139       1.65565987       1.71379938
Hf       2.88594004       7.02088004       3.18653001       1.13540153       1.65837910       2.40900629
Hf      11.95673967       3.66683003       0.00848798       1.13029431       2.11875945      -3.23634164
Hf       9.53565003       1.70623996       0.25745504      -0.30995281       0.50452137       2.44883546
Hf      11.31307416       9.76854001       4.96439999      -4.11584351      -5.61226304       5.28914605
Hf       7.56429000       2.30925998       4.11435996      -2.44461385       1.60231851       0.92172755
Hf       3.35234002       0.07031163       9.31638002      -0.00188768       0.66390548       0.95290601
Hf       0.81655599       9.36545000       8.93254999      -4.07458516      -2.09580665       2.52714824
Hf       6.13530003      10.57930003       6.73302995      -0.48183472      -3.53593376      -2.46856522
Hf       0.95554796       1.69655001       7.04938004      -0.62469486      -1.94752767       3.12664566
Hf       3.41494996       2.75791999      11.20939995      -3.81475132       2.95742816       0.93713756
Hf       3.26890998       8.50308995       6.05420000       1.05135512       2.80671600       2.91683543
Hf       5.68031003       5.54050997       2.24386999       3.40353385      -0.85450273       2.81425111
Hf       0.87489199       0.60249199       0.40325196       0.67760892       2.34497120       2.58905168
Hf       1.45864999       5.94336999       9.07735998       0.21618617      -2.38934924      -0.02230073
Hf       6.97762999       1.09694996       9.78222000       5.47523407       7.42358385       2.18292014
Hf       0.46187497       5.66974000       5.57042994      -2.62010535       0.36320800       5.69081513
Hf      10.09529997       6.10366996       9.06432002       2.23050664       0.07846718      -2.14034531
O        4.98246005      11.34079996       1.46310996      -0.91404173       0.44707288      -1.17058549
O        5.80455997      11.78201211       9.90658002      -4.66912547      -5.05943635       0.48896052
O        6.96613998       5.77751002       0.57630596      -1.19735250      -1.99589026       0.52776226
O        5.90904000       7.46694998      10.86500004       0.09528287       1.14751815      -1.77211147
O        3.74028000       5.31452006       3.18447001       1.20848066       1.91947386      -1.13199154
O        4.27223002       7.60324000       4.85192000      -1.38405826      -1.36778765      -3.77692197
O        2.39238995       1.62163000       8.80591997      -0.23593489      -0.79892763      -1.81686873
O       11.57980000       0.45577102       7.67358001       0.48014231       2.03242750      -1.10959907
O        8.48913002       1.81169003       2.60178998       1.24093724      -1.83858024      -0.11741738
O       10.34050004      10.14069999       6.71006994       2.07345835      -0.39756527      -3.10472373
O        9.31846003       1.30332005       5.21797004       0.68472008      -0.29860828      -1.78228280
O        7.98395995      10.18499999       7.50489004      -1.78100919       2.65535013       1.08531831
O        2.51318998       9.52762994       3.06841996       0.40423667      -1.05100151      -2.02055487
O       10.40789996       5.65739003       4.62186003       2.61255545      -2.30972301      -5.99864445
O        9.07694000       1.28070994       8.59299996      -1.35605689      -0.54267339      -0.68554397
O        2.45602995       0.61622397       1.95460999       1.18038270      -2.99627107      -1.32860923
O        7.60209003       0.27903700       0.09160058      -0.87810358      -1.87935992      -2.39529564
O        1.86265998       4.14408994      10.14890001       1.54724589      -0.28591830       1.25231065
O        8.77446994       6.69136003      10.28340002      -1.88912202       1.01264936       1.71029403
O        8.04465998       3.16153994       6.21445997      -1.22268338      -0.28569949      -0.94621931
O        1.23739005       7.15838004       4.80541002       1.71017163       1.67798721      -3.26304906
O        5.60606994       1.23708004       3.88773001       2.32885121       0.17795467       1.22514131
O        1.78935999       2.65786999       0.66199006      -2.21209923       1.60769928      -2.16315113
O       11.81527310       5.51548001       1.24193999      -3.04689524      -0.29966839       1.99910229
O       11.11030000       6.56825000       6.74363005       1.24621925      -0.90543300      -0.77962901
O        8.60579003       7.33375003       7.63577004      -0.43988786      -1.07004480       2.21418805
O       11.46880000       1.68387997      11.10730001      -1.27878132       1.09775948       3.15675139
O        5.12329005       0.28991896       6.89496001      -0.11008194       0.79602934       0.42921526
O        7.15370996       9.14424996       1.28405001      -0.60538090       1.13922827       0.42873982
O        6.87141004       3.60854004       9.40798995      -0.94392816       0.48244574       0.22878105
O       11.11529998      10.52699995       9.61584003       1.90175500      -2.08052417       0.13152771
O        6.80342998       4.09064001       3.04001004      -0.81788984       0.06375975      -0.14753850
O        6.37970997      10.20169997       4.54890000       2.37867608      -1.84953566       0.15011015
O       11.20429995       0.82822005       1.85149999      -1.41876968      -0.62816336       0.04298414
O        3.41161995       7.33336994       1.32612002      -0.65016283      -0.80012633       1.67081168
O        5.08605998       3.08681003       6.63324001       0.06510543      -0.11634831      -0.91720740
O       11.79267713      11.38941211       4.61016997      -0.58034568       5.15733153      -2.10127238
O        7.81574003       9.58349003      10.81689998      -1.61869488      -1.09869393       1.04772808
O        3.99812004      10.21110002       6.00211997      -1.09560645      -1.02762379      -0.54017603
O        7.32717998       5.56479999       5.89625004       2.06433146       0.00057202       0.21325546
O        0.09703635       7.34229995       9.08730998      -2.14096365      -0.52616393       0.12897971
O        4.22195005       5.32922004      10.96720000       1.01824055      -0.91025007       1.84493966
O        8.07971002       2.47273999      11.29999994      -1.78542357       1.78173574      -0.33834344
O        2.00371004       0.60978006       5.81519002       1.98781909       3.24255787       0.25206220
O        0.94572900       9.64725999       7.19169998       0.88195034      -1.18592255      -3.93088967
O       11.47450003       4.53037001       9.90999999      -0.84891004       2.40448309       2.03883003
O        4.68810998       3.05840000       1.10422999       1.15736284       0.59937949      -1.93309987
O        5.75709995       6.15604994       7.75427995       0.50930168       0.08035375       2.96181662
O       11.76689406       3.43111999       6.87735994       0.56936108      -1.60324175      -2.14230152
O        3.51636998       2.41838002       3.51705996      -0.28007667      -1.60888411       3.25452296
O        5.30324998       8.80762001       7.51994005       1.22787587      -0.20536810       1.64865584
O        9.30543996       8.15355002       4.75568000      -0.66264997       0.86625041      -2.20837176
O        7.03056004       7.14525001       2.98179995      -1.64014693      -1.63930556       0.01431715
O        9.59126994      10.17979997       3.60783999       0.95862645       3.27527856      -0.07496965
O        4.08591997       9.37007001      11.83846215       0.16881521       1.73664926      -0.24444120
O        2.29732005       7.50398995      10.00469998       0.51093658       0.35155737      -0.09400299
O        5.34217003       2.18006996      10.84779994      -0.30811244      -0.15423133      -1.10162881
O        9.54968004       7.62951001       1.17184997       0.95593684      -3.02781700       2.52196192
O        9.88137002       3.54680001       1.02181995       2.23395705      -0.57585276      -1.26022366
O        2.17704002      10.59029998       9.30620002       2.90968209       2.19111740       0.98695906
O        1.03817997      10.72790001       0.46917597       1.82696674      -1.27671210       0.12899619
O        9.59400999       4.64260000       7.97431002      -1.39279899      -2.45899767      -1.41039540
O        2.01758001       6.05012994       7.03935996      -1.95182294      -0.72448349       1.18292213
O        2.83013997       0.76363696      11.30419997       1.16010750      -0.33866744      -2.59247381
96
Lattice="12.01181637 0.0 0.0 0.0 12.01181637 0.0 0.0 0.0 12.01181637" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.8279378 stress="0.08589425265192335 -0.00851760480263775 0.007990800922814215 -0.00851760480263775 0.05957796696118161 0.0010443796384723778 0.007990800922814215 0.0010443796384723778 0.05662941155307614" free_energy=-2683.8279378 pbc="T T T" config_type=wetmd 
Hf       9.35065995      10.85699998       8.13319005       5.85503908       3.28161608       2.28879584
Hf       9.85804004       2.79201999       6.31908002       1.05386058      -1.58822465       3.31096005
Hf       6.70574003       7.64478996       8.93116000       1.29086311       0.81892464      -1.45135737
Hf       3.03676003      10.64640005       1.35352006      -1.68691042      -2.55815534       1.99267342
Hf      10.55719994       0.27978703       3.22294006      -3.57185211       7.02786885      -1.77034106
Hf       6.38528999       4.22066002      10.93950002      -2.72080265       0.12904245      -0.66441672
Hf       4.29364995       1.29636003       6.14980999      -3.78671045       1.87570568      -3.33698236
Hf       8.83670004       6.76494003       6.24394995      -2.93944681      -2.53509429      -1.95287531
Hf       4.31646003       1.42846995       2.43999005      -1.50259055       1.37946872       2.81948429
Hf      10.71960006       5.47163004       2.05444005      -2.52626894      -0.13051052      -0.14715530
Hf       6.38910999       4.06709003       7.13967999       2.05286029      -2.74254493      -0.05091766
Hf       8.16817999       7.96246995       0.07982152       0.39898520      -4.98939590      -1.38122392
Hf       4.10623006       7.47755004      11.17800004      -1.51762219       1.47125888       2.29814276
Hf       6.23574997      10.50080002      11.60767436      -1.89206973      -0.58708308      -2.53527541
Hf       7.64323996       8.59406999       3.35658004       0.60705264      -1.04653720      -1.14754218
Hf       3.16666998       7.04980998       3.08462003      -2.51845421       1.44473305      -0.91123616
Hf       0.04930514       4.27834005      11.59063032      -0.41250055      -9.24127118      -2.38737132
Hf       9.24505999       1.92324003       0.74145195       1.10888167       1.84573928      -1.08873190
Hf      10.76179997       9.69605000       4.79335004      -3.45835837       0.45960064       0.19097700
Hf       7.60375003       2.44919999       3.91891995       1.14722922       0.45093055       3.19038474
Hf       3.40250002       0.09954264       9.75539006      -0.40253567      -0.54435266       0.25260502
Hf       0.67933404       8.81375002       9.26227004       3.38248229       6.85439729      -2.01498862
Hf       5.87671005       9.97175002       6.62550999      -1.19499989      -0.66572686      -0.96361655
Hf       0.87161896       2.34619001       7.73004995      -0.75544882      -4.77962231      -1.21076906
Hf       3.22619995       3.20243000      11.57028338      -1.31980695      -1.24886243      -1.38254412
Hf       3.25652005       8.26230002       6.17984001       1.47520191       1.02956137       0.29229002
Hf       5.74957002       5.46265001       2.40814997       6.19880759      -2.15153798      -1.76776841
Hf       0.95136300       0.76946699       0.53503705      -1.15827511       2.14137989      -2.04501999
Hf       1.33051995       5.65739002       9.17687996      -0.13717852       5.56634214      -5.11861493
Hf       6.93205995       1.68398999       9.59082998       2.13349321      -3.49518282       0.85237658
Hf       0.54164403       5.82918998       5.54787000      -3.36302749      -3.32819472       1.82869111
Hf       9.98451005       6.00378005       8.97679998      -0.30310724      -0.88173374       0.99382692
O        5.08956996      11.81141135       1.84256002      -2.06157311      -1.23115013      -1.22812942
O        4.87181002      10.76990002       9.84038003       1.61826410      -0.45612723       2.06735375
O        6.37682995       5.57373000       0.13915101       0.55480722      -0.21439043       4.17074761
O        6.11642002       7.22071002      10.73580004      -2.50410798       2.29452557      -0.55288905
O        4.32767005       4.78106003       3.23470996      -2.75221735       1.66629368       0.45075717
O        4.14042998       7.29108005       4.57940001       0.62008620       0.15705746       1.86625589
O        2.12836005       1.79665002       9.42885003       0.64961816      -0.43687657      -2.08707501
O       11.14800005       1.35229005       7.51432001       1.14274577       1.68761819      -0.87156086
O        8.52917003       1.68347000       2.46578999       2.05226161      -2.36731871      -5.13977948
O       10.22270004      10.23389998       6.48654997       0.22151757      -0.43312260      -1.47144385
O        9.80553002       1.98653005       4.45117002       1.66154018      -0.66145425       1.13856630
O        7.84561996       9.96412996       8.33383003      -4.55419299       0.08099111      -0.86077519
O        2.80356995       8.99740997       2.73266000       0.70782110       0.77210835      -1.81255572
O       11.69028335       5.03672998       3.72798000       0.22559278       2.07260627       0.29441311
O        8.57943996       1.46792000       8.22744005      -2.07359586      -1.87406010       0.82437751
O        2.23328002       0.51353998       2.13979998       2.20495980      -0.44415748      -0.46545106
O        7.17899995      11.98732656      11.22389995       1.47423425       1.62408425      -0.29438176
O        1.72163995       4.31160005      10.27650001      -0.07159222      -1.53784769       3.37001734
O        9.02094004       6.58258996      10.60650004      -0.50677349       0.97439211      -0.05334446
O        7.82046998       2.92239997       5.80881998       0.73630007       1.06852079       2.87521017
O        1.62103005       7.12102996       4.71427000       0.87981781       0.76858429      -0.76932719
O        6.17125000       1.36512996       4.21860997      -3.68396205      -1.65036359      -0.64925175
O        1.38847997       3.09335995       0.66853602       0.49822768       1.83050103      -0.49192950
O       11.76615743       5.88567002       0.45583498      -0.20303011       1.75317201       2.34855066
O       10.72340000       6.51791006       6.34991003       3.46139879       1.04274309      -1.10012620
O        8.44801003       7.97171004       7.58256995       0.74918842      -1.95625777       0.35617931
O       11.74737731       2.00935995      10.92630000       0.33082362       0.81105071       2.70809610
O        4.99240001      11.67840042       7.14178998       1.25972975       0.30902800      -0.66725444
O        7.10169995       8.65378001       1.48637999      -1.11330683       3.48153990      -3.08482673
O        6.57091003       3.49448999       8.94320004       0.51389692      -1.58849930       3.84332616
O       11.05090001      10.24929997       9.33453001      -1.02038153      -1.79003083      -1.66071637
O        7.27737997       4.06283004       3.08674996      -2.62948468       3.81292410      -2.31152798
O        6.97102003       9.18501004       4.93475999      -1.88100219       2.59121243       4.65916881
O       10.72710000       0.66888905       1.03469005       0.30693486      -0.66037506       2.52590206
O        3.43007999       6.79945994       0.88992100       1.66252590      -0.07458342      -0.21792984
O        4.92178002       3.17202005       6.46521001      -2.58799866      -2.72083978      -0.25641809
O       11.71308142      11.16560000       3.97297997       3.71226215      -3.60223254       2.01193288
O        7.68881999       9.33171996      10.79179996      -0.62943075       0.21505242       0.96683343
O        4.44770005       9.73377996       5.36312995      -1.70456136      -1.20606836       2.74207661
O        6.98328998       5.37727999       6.20872002       3.56776973       7.45088353      -5.15807126
O       11.77477434       7.10228997       9.14105003      -0.67537841      -2.55361115      -0.28969505
O        4.38469003       4.44047002      10.37380005       1.22380895      -0.16791989       1.45468626
O        7.63951005       2.56058004      11.32110005       0.32182681       1.11625403       0.04813826
O        2.14743001       1.06081996       6.54322003       1.12578851       2.67687233       2.13048815
O        1.68208996       8.77663999       7.34069005      -0.17669980      -1.31506297      -0.47255765
O       10.93380005       4.46224996       9.64278000       2.73604889       1.41303892       1.93524579
O        4.64067997       3.15620997       0.85202804       0.40627198      -1.00999067       1.33447658
O        7.19325005       5.91372002       8.53557005      -1.09361861       0.08621672       1.33234439
O       11.70906839       3.66071996       6.57318003       1.30517589       0.67153025      -0.88517170
O        3.52550006       1.69947995       4.33739002       2.08651879      -1.33130303      -1.54493065
O        4.86176994       8.18500999       7.74434005       1.58690972       0.98522198      -1.36718064
O        9.26757002       8.03454001       4.25131995       3.50855835       0.50412892       2.52364844
O        6.62936001       7.04864003       3.17335997      -1.82446967      -2.39002448       0.71475495
O        9.21608004      11.23169995       3.80189003      -0.47462283      -3.99097364       0.62163747
O        4.31371004       9.37686998      11.98460552      -0.92607870      -0.57197886       0.80833813
O        2.24044003       7.45218997       9.98051000       0.72307438      -2.40325420       0.43045510
O        5.11130005       1.17473006      10.27200002      -0.64959826       1.88526347      -1.78050431
O        9.07482997       6.96183003       1.67249997       2.53713703      -0.81750895      -0.33022770
O       10.43879995       3.58372998       1.30337997      -0.72883216       1.32741577      -0.83052060
O        2.21873996      10.16789998       9.54212002      -1.01926500       1.54770447       1.09253219
O        1.06393006      10.73199998       0.76339501       2.68175423       1.40314351      -0.62521599
O        9.51005003       4.77199002       7.50704001      -1.82781956       0.44516296      -1.26394863
O        1.85617998       5.36892997       7.19309005      -1.66266324       0.82246615       1.02076951
O        2.82483003       1.24879996      11.80104239       0.44426926      -3.15446400      -1.05502137
96
Lattice="12.07147642 0.0 0.0 0.0 12.07147642 0.0 0.0 0.0 12.07147642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.0026815 stress="0.07978999612799743 0.015924983512279698 0.001564147090567757 0.015924983512279698 0.07372452339931186 0.0028782567602923794 0.001564147090567757 0.0028782567602923794 0.06105068278999069" free_energy=-2686.00301725 pbc="T T T" config_type=wetmd 
Hf       8.84801003      10.45490003       8.38998997       5.72720684       2.20480280      -1.19500900
Hf       9.82996996       2.57006996       6.65486999       4.62930824      -3.05441955      -1.74357757
Hf       6.65058003       7.95122005       8.21601996       1.35513447      -2.95984245      -1.92932684
Hf       2.34041000      10.37650002       2.35746000       1.30746562      -0.32023188       0.81454241
Hf       9.87735002       0.50264904       3.14791005       0.78191821      -1.39355205       0.66216195
Hf       6.58182006       4.98814000      10.71659998      -1.60111427      -0.09216619      -7.01045581
Hf       4.57603995       1.55386000       5.91040997      -1.15262370       4.68845734       1.12006286
Hf       9.18359997       6.49404002       6.00235997      -1.67657610       0.55582837      -0.12172656
Hf       4.03395002       1.26911995       2.67430004      -2.59475727       2.32978337       0.04682921
Hf      11.20390001       5.70292000       1.73510996       1.22680926      -4.25509947       3.77234645
Hf       7.13270997       3.88029003       7.13130002      -0.78075023       3.57875325      -2.26971297
Hf       8.20226004       6.90282995       0.61862405      -2.67983603      -1.44974146      -4.08927691
Hf       4.25794001       7.39547004      11.95084338       1.80029763      -0.69762794      -1.37738522
Hf       6.74487999      10.10299995      11.16589997      -4.83904722       3.23701659      -1.62068083
Hf       7.50050999       9.08926996       2.86376005      -0.89235875       0.10360495       3.60663968
Hf       3.29566999       7.04157998       3.59564002      -0.09396691      -1.15610648       3.55990485
Hf       0.03593184       3.84191999      11.27309999       3.18896975      -3.01639951      -0.63043107
Hf       8.61932002       2.52702996       0.13155302       4.54977407       2.72721455      -1.25809204
Hf      10.27300002       9.60279998       5.21857000       2.60078005      -1.99111753      -3.94734276
Hf       7.54368000       2.15992996       3.85977998       2.04706584       3.94762219       0.42062572
Hf       3.45648994       0.49625996       9.75283998      -1.95612834       1.50918758       3.14378193
Hf       0.73499997      10.11490002       8.41765997      -0.79320123      -2.98271037       0.37867026
Hf       5.18961994      10.30289998       5.62261004       2.07502859      -2.99559304       3.05077252
Hf       1.14662995       2.52002995       8.00544005      -1.33743816       0.71718582       0.72336012
Hf       3.47190003       3.43250006      11.45629998      -2.99804049      -1.11371332       0.93847972
Hf       3.40368001       7.84634994       6.90017000      -0.93533718      -1.04406444      -0.94722038
Hf       5.67365005       5.08300997       2.23985002      -2.87677541      -2.70569628       3.42089431
Hf       0.88385395       0.57251705       0.73038299       2.44002920       5.45380961      -0.51705209
Hf       1.57098001       6.92104001       9.50212000      -3.12958442      -0.41639884      -1.81962202
Hf       6.92049003       1.04504003       9.67416003      -1.74257138       1.20410906      -1.32186697
Hf       0.66801498       5.23977994       5.77672006      -1.03551333      -0.15648593       0.60719910
Hf      10.16300002       5.63923994       8.84743000      -0.79968774       0.94800823       1.05676383
O        4.06387002      11.47389995       2.18827994      -0.75508193      -1.11353200       0.87093032
O        5.28732997      11.69747939       9.48426001       1.73392479       0.73738118       0.62142089
O        6.63154005       4.59226003       0.38130197       1.74364490      -0.27647856       5.35378326
O        6.18859002       6.83323994      11.28180003       0.82093267       2.48643313       0.81871541
O        4.33629995       5.43479995       3.84576995       3.01326291      -1.82725288      -2.05368643
O        4.28232994       8.00344005       5.00630998       0.69778474       2.89347428       0.38114480
O        1.62795001       2.11243003       9.80340003      -0.31111767      -0.29730014      -2.33438808
O       11.32699998       1.34269004       7.44792000       0.50532197       2.39838491       0.32709178
O        8.62883994       1.56923001       2.00833998      -1.24499090      -0.16246425       1.04027634
O        9.32733999      10.36840005       6.46472999      -3.32222893       1.89232172       3.49746996
O        9.56262997       1.14973003       5.05108997      -0.11035782      -1.09212782      -3.12223321
O        6.53447005       9.11659000       6.61586005      -0.08638094       0.65756849       0.62968029
O        1.95222005       8.43931004       3.04066995       0.99290687       3.49091950      -2.14686108
O        0.05426527       5.50476997       3.82076002      -1.18588360       0.46859238      -3.19031197
O        8.51991998       0.18932505       8.97813995      -0.12835735      -2.67205727      -0.58784949
O        2.07209995       1.02246999       2.24992994      -0.55429964      -1.59195434      -0.12817527
O        7.39249997       0.26412004      11.36750003      -0.30670405      -1.86286165       1.06756858
O        1.93215001       4.50445996      10.75519998       0.46853449       0.69894004       0.10758845
O        8.96645995       5.92820996      10.50009998      -1.18909783       0.28881789       2.10605952
O        8.56258999       3.34992005       5.10933001      -1.29188521      -0.89437257       2.38291870
O        2.32213994       6.51993998       5.25857994      -1.22132858       0.18945595       0.44975757
O        5.81430001       1.35212004       3.89354004      -2.65328506      -0.14332171       0.27383550
O        1.22239995       2.53394003       0.14171901      -0.24449886      -0.65388882       1.70479452
O        0.02799062       5.50873002       0.13483296      -0.64648609       2.38707597       2.85334732
O       11.08569998       6.01277005       6.55241997       0.11005543       1.50153235       0.27801635
O        9.10012994       7.23886001       7.99102997      -0.93941116       0.24023664      -2.42535146
O       10.66849998       2.50998998      11.24409996      -4.42369292      -1.19894196       1.39160037
O        5.93836002       0.06007394       6.16755994      -3.12806868      -2.25479864      -0.62723621
O        7.96167998       9.41534999       0.20665800       1.70024560      -3.43483617       4.51582302
O        7.53739994       2.10490998       7.61804006       0.99046199      -0.03406753       0.88764185
O       10.90459995      10.45070000       8.55132996      -3.08952461       0.17088538       0.72682698
O        7.03599004       3.84101994       3.14784004      -1.75170116       0.58051289      -1.68332559
O        5.83770999      10.02070001       3.56535003       3.79201015      -1.94712740       0.24669089
O       11.23409995       0.59890699       1.87832994       1.42941753       0.07655673      -0.37843269
O        4.15169001       6.44769002       1.67677998       0.17962439       2.03575663      -2.45007698
O        5.38768003       3.38653996       6.47880002      -0.14721451      -2.14750802      -1.00927794
O       12.05992124       9.30176995       5.89267999      -1.69015933       1.13630843       0.13483735
O        7.65507004       9.23777000       9.49528996      -1.95270134       0.49011692       0.93030054
O        3.89997003       9.60889994       7.36195998       2.09283201       3.60190913      -4.93377693
O        7.53014003       5.66860997       5.56334005       1.35981331      -0.13891713       2.39399261
O        0.21450796       8.43124002       9.60022996       0.42833852      -1.67127932       0.74975795
O        4.30447000       5.08444998      10.99610005       3.84000497       1.25033002       0.15857564
O        7.49061995       2.89724995      10.35549999       0.49337850       0.47685566       2.52038094
O        2.91043997       2.32483997       7.43826004       1.86499159      -2.84577493      -1.37972929
O        2.04518997       8.56839999       8.25388999       0.63072431      -3.27994641      -1.71867144
O       11.82510447       4.93184998       9.71421005      -2.05622051       2.32577887      -3.49843818
O        4.31013997       3.22971000       1.44589006       0.47679209      -0.57700365       0.61699673
O        7.12640999       5.47352996       8.48979006      -1.62313779      -0.56366061       0.77429418
O       11.51612839       3.58520001       5.95080994       1.31006162      -0.30554280       0.42710170
O        2.98642001       1.65179999       4.72736001       4.08967795      -1.59373906      -1.33286684
O        4.83518002       7.52934006       8.22707996       0.65506625      -1.11713842       0.59544708
O        8.71592997       8.08875002       4.68941996       1.37046183       1.21565566      -0.75275602
O        7.01439996       7.18315003       2.34141000       0.93800081       1.24876606      -1.87182954
O        9.56727000      10.58040005       3.33638998      -1.21332992      -0.59222998       0.45544863
O        4.77511996       9.39487001      11.94560001       2.85003291      -1.30500460      -0.56125858
O        2.85096996       7.54283005      10.67799999       0.75660675       0.19378226       1.65300264
O        4.57134994       2.17627003      10.46109994       0.98009587      -0.13083456      -1.61301165
O        9.70471994       6.78787002       1.58518995       0.50382278       3.05113496       0.98305003
O        9.42751997       4.20624995       0.97392998       0.15071129      -0.22485050      -0.07665586
O        1.99596998      11.33240003       9.23746001      -0.71039036      -0.33800064      -1.02066016
O        1.11764006      10.73380002       1.06464000      -0.02134158      -1.74956367      -0.36359828
O        9.67565001       4.26768000       7.60577001      -2.50174785       0.55969697       1.37732466
O        1.88799002       5.17085000       7.63230999      -2.01097838       1.03961153      -0.30049351
O        2.82953995       0.54411601      11.59389996      -0.27241683      -1.15083151      -0.26679658
96
Lattice="12.10631594 0.0 0.0 0.0 12.10631594 0.0 0.0 0.0 12.10631594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.38445148 stress="0.0459482207418814 0.0029950814146844406 0.011009921378825303 0.0029950814146844406 0.0520619037795911 -0.010922146617806895 0.011009921378825303 -0.010922146617806895 0.05255678504280918" free_energy=-2686.38445148 pbc="T T T" config_type=wetmd 
Hf       9.01980004      10.47139998       8.69919997      -2.68180294      -0.00246537      -2.91638294
Hf      10.40200004       1.96666001       6.40570999      -1.49273489       0.90573440      -1.87830039
Hf       6.74789005       7.37880005       7.63908003      -4.62020837       4.72357887      -0.23745015
Hf       2.06521995      10.46080005       2.40462003       1.82619920      -3.54919572       3.52850129
Hf       9.78620998       0.14349495       2.62287003       0.76517798      -0.00558829       3.34929443
Hf       6.72872999       4.79744003      10.60309999      -0.62670856      -2.39551108       0.18014700
Hf       4.25976005       1.80595000       5.70311995       5.20482186      -2.00458724       2.91065314
Hf       9.29097001       6.52914006       5.74296002      -3.68898212      -1.24436848       2.39764635
Hf       3.69366000       1.22508000       2.53067002      -1.47072316       0.07161459       2.65089597
Hf      11.11100002       5.37149999       2.24672001       8.78759447       2.06873005      -2.63322141
Hf       7.17169004       4.20922998       7.34547003       0.18459866      -5.74113662      -6.14933135
Hf       8.11693000       6.79318995       0.52431595       1.15633112       4.16143557       2.57122459
Hf       4.63143000       7.41782996      11.83547199      -1.99533246       2.43008724      -1.38797883
Hf       6.37809004      10.57600000      10.94729999      -2.59334354       1.68345888       1.98541267
Hf       8.07738000       8.90469997       2.91334002      -1.43330019       5.78226044      -0.61138843
Hf       3.61364996       6.68932005       4.10282999      -1.41210952      -0.49443606      -1.28849152
Hf       0.51170298       3.85661997      11.34180003      -0.74589111       1.76779001       2.51088912
Hf       8.98919999       3.18926995       0.57807804       5.00260556      -2.61446462      -0.19683865
Hf      10.21150002       9.85774995       5.54391995      -1.63631751       4.35441381      -2.42512399
Hf       7.38151005       2.70405995       3.84082994       4.69478272       5.62632522       1.27268224
Hf       2.87412996       0.79465604       9.95932001       7.97562458      -4.98782446       1.23376561
Hf       0.50528906       9.76100996       8.48769004       1.41165561      -0.31983449       0.83814369
Hf       5.21595998      10.15489996       5.11125003       3.69482453       4.87742332       3.18943368
Hf       1.31826001       2.49556994       7.64460995       1.65219510      -0.43099849      -1.31663522
Hf       3.69833001       3.43170002      11.58947588      -0.46410420      -2.31279020       0.91766740
Hf       3.57150000       8.01676004       6.65885003       2.51127156       0.20777377       1.99724781
Hf       5.24943999       4.73648001       2.09523998      -1.79795286      -3.56642850       1.64969716
Hf       0.83544500       0.51386202       0.81451003      -2.69396328       5.70262956      -3.14182786
Hf       1.16662005       7.05635995       9.83779996       1.92985979      -2.40339960       1.15091035
Hf       6.96089002       1.09444994       9.88324997      -4.23883066       2.78217079      -1.09134202
Hf       0.54277505       5.23454002       5.74244998       1.15493916      -0.19580965      -1.47542660
Hf       9.81184995       6.16862995       8.94053999       2.22052125      -1.30691103      -2.28545280
O        3.49816999      11.34070005       3.31998003       1.39699039       0.08743641      -2.05354519
O        5.30962001      12.06735104       9.69791002      -0.04417947      -2.50427546       0.70702653
O        8.16173996       4.81857996       0.29119104      -1.85405833       1.16236274      -1.05268771
O        6.44876998       7.14413994      11.04149996       0.86844185      -3.04015282       1.52536099
O        3.89809003       4.86936003       3.61203001       1.14426958       0.69351072      -1.16361042
O        5.06199996       7.26582004       5.26593001      -3.56158134       0.08876035      -1.47458970
O        1.62768001       1.83693998       9.39035996      -4.66651213       3.83602437       0.29297400
O       11.44670005       1.95474001       7.98812001      -0.33316708      -0.82204009      -1.20740334
O        8.53524995       1.95625003       2.38467003       0.22977842      -1.23884952      -1.56537136
O        9.24239003      11.25000002       6.57559005       0.22275407      -2.72385525       1.84777304
O       10.88500004       0.22713495       4.43437997      -2.01966551       1.31311622      -0.65556132
O        5.76499000       9.01586996       6.74372003       2.09696869      -0.16389229      -0.89788429
O        2.42904004       8.49885001       2.99837999       0.51344153       1.21286015      -0.01848303
O        0.27313205       5.43314995       3.73312998       0.66186643       0.11908464       4.20630483
O        8.07325005      11.68371593       9.83940005       2.66593173      -3.89237788       0.08657493
O        1.56598998       0.63754596       2.46553005       1.36875068      -1.05219539       1.66854291
O        6.57423003       0.19233304      11.87890594       0.63426079      -2.88989490      -0.50611777
O        2.52837999       4.57821995      10.62319999      -2.07967959      -0.66419662       0.72202331
O        8.31469999       5.52258003       9.69364000       0.12165212       1.09707917       2.89678596
O        8.59640997       3.00522998       5.49467001       0.67275071      -1.16334198       0.33932597
O        2.52738001       6.17043004       5.76746998      -0.47649009       2.10893615      -1.36318701
O        5.85346998       1.93036999       3.89415003      -5.40432289      -3.40884750      -1.15702843
O        0.82311096       2.78079002       0.79456306       1.07443519      -1.97245572      -1.20889161
O        0.35528599       5.29810000       0.51995295      -1.49718356       0.26542297       1.11270609
O       11.13660003       6.36216999       6.20132003       0.97828344       0.26479433       0.34026911
O        8.89114997       7.64372995       7.46229997       2.07181828      -1.16864038      -0.94398924
O       10.88050000       3.05488004      11.22629997      -4.29867774      -0.15709830       1.72211329
O        5.09105996      12.08103432       5.87054001       0.17762716      -0.46683013      -1.93419378
O        7.76317994       9.25772994       0.76266897       0.67740942      -1.45996132       0.51700442
O        7.44598998       1.69409998       8.16677001       0.74729954       2.08058751      -1.05622124
O       10.91529997      10.63480002       8.70089002      -0.97569004      -0.72040739       0.97541293
O        6.91898994       4.71179996       3.00052002       0.69199982      -2.84216989       0.33977673
O        6.62482002      10.07230002       3.85693001       4.09862455      -2.49552287      -4.05980386
O       10.75380002       0.24566499       1.05936996       2.11183038       0.38798922       0.01861096
O        4.70133998       6.41257004       1.52613998      -0.44002058       3.75094696      -0.24160611
O        5.55814003       3.18504001       6.22195004       2.36275624       1.87589787       1.00432039
O       11.90768096      10.08919996       6.12252002       0.79816332      -1.50432205       1.78756710
O        7.41613000       8.94873003       8.93561998       1.92402806       1.49897398       0.72429258
O        3.60089995       9.94123995       5.76690994      -7.86537112      -4.52293889       2.70176369
O        7.18406996       5.99275000       6.10230005       1.67599082      -0.14799220       1.92277376
O        0.04824246       8.45349999      10.27979998       0.06846986       1.83948751      -2.08049856
O        5.25146005       4.57229004      12.07543394       1.36105239       0.83462886      -1.57889880
O        7.47817995       2.82431005      10.63199995       0.63508924       4.08021611       3.01598769
O        3.48684005       1.56922999       7.44753003      -4.53634634       0.64859274       0.88546115
O        1.42246004       7.75002001       7.98938996       0.26802752       1.55319331       0.49015988
O       11.34409999       5.67245997      10.08999994       0.66274608       1.07947202      -2.30807478
O        4.37018999       2.63225000       1.41456999       0.26012050       2.01240318       0.17777518
O        6.25739999       5.00690000       8.69690002      -2.22365895       1.56447039       1.84727026
O       11.55380002       3.49524995       6.00777999       1.45201599      -0.03653615      -0.76023419
O        3.17913999       2.05643004       4.15935995      -1.27698987      -0.09300388      -2.27637519
O        4.69340005       7.47511003       8.10612996      -0.08227101      -1.46469820       0.14165158
O        8.96127000       8.12256004       4.68363001       1.55584063       0.47757436       0.34888098
O        7.68044005       7.20080004       2.32304005      -1.27442531      -2.95240307      -0.88362897
O        9.71458998      10.31710002       3.11633001      -1.12482388      -1.00095783       0.69977802
O        4.70115003       9.38279000      11.68325189       2.31525512      -0.27270983      -0.06884344
O        2.96529003       7.31583002      10.72550005      -0.16937141      -0.24452292       0.54558767
O        4.47362005       2.40595003      10.25090002      -0.58434923      -0.63955700      -0.45555122
O        9.93945003       6.44861005       1.41465001      -4.20835601       4.11652963      -2.88507091
O       10.27489995       3.86080004       2.17049998      -4.78753331      -6.01821068      -2.11017838
O        1.73271998      10.93250002       9.31052002       0.09120520       0.92356440      -0.48994694
O        1.47259000      10.85970002       0.62961802       0.57317180      -1.75328661      -0.15124211
O        9.17499005       4.85192996       7.45346999       0.81572796       1.35251314       0.41582042
O        1.90473003       4.23218997       7.65885001      -2.26903875       0.58661351      -1.32344439
O        2.67572996       1.19485004      11.93729991      -0.57377974      -0.98457456      -1.39453338
96
Lattice="12.14191823 0.0 0.0 0.0 12.14191823 0.0 0.0 0.0 12.14191823" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.58047497 stress="0.06144888357616959 -0.008427322733780837 0.00452353674739129 -0.008427322733780837 0.04245999010772733 -0.015323056834858542 0.00452353674739129 -0.015323056834858542 0.05613065798893974" free_energy=-2691.58047497 pbc="T T T" config_type=wetmd 
Hf       9.04090000      10.16399999       8.83492000      -1.18736262       2.11735346      -1.34748908
Hf      10.66189999       1.85229006       5.36075003       2.05126689       4.12331639       6.33136147
Hf       6.46072999       7.73726000       7.05144997       3.79524186      -0.55971159      -1.66488315
Hf       2.32267999      10.07410002       2.62253000       0.88980811       2.83602370      -1.16472131
Hf       9.83876001       0.17404906       2.40492995      -2.21216296      -2.77782364       3.78038086
Hf       7.13941999       4.66308002      10.82179995      -0.21654853       5.35093746      -0.72865774
Hf       4.39523999       1.81873004       5.73934002      -2.26448382      -3.45238201       1.67391026
Hf       9.18509997       6.38338002       5.97153004       0.32806414       3.06236156      -2.00592761
Hf       3.54340004       1.07539998       3.14044996      -0.72724888      -0.18336742      -3.50603245
Hf      11.43299995       5.66951998       2.30071004       1.88383544       0.70503807      -3.57333857
Hf       7.24790997       3.78459002       7.23693004       1.87308147       0.59672855       3.79298425
Hf       8.38745996       7.16438001       0.50862896       1.81441894       0.07657333       5.24241594
Hf       4.54730999       7.23627000      12.08006851      -0.64766477       2.08768793       1.84726882
Hf       5.92815996      11.04149994      11.25160006      -0.83575773      -0.52895758       4.39561279
Hf       8.47681999       8.92796000       3.02113000      -1.23486960      -3.86761886      -0.58765788
Hf       3.07019002       6.66050000       3.54037002       1.80837034      -4.11846128       0.21559681
Hf       0.27237103       3.85313005      11.24490002      -1.68764894       2.38026482       0.38377344
Hf       9.29151004       3.33010005       0.87304302       2.07678936       0.28984317      -0.72152338
Hf      10.19330002      10.59220004       5.35007000       2.15639621      -1.20189662      -0.46564925
Hf       7.31857995       2.67663002       3.93797001      -2.18702399      -1.13859108       0.49596290
Hf       3.03069006       0.50464398       9.44743995       0.30789672       4.80650060       0.99293350
Hf       0.44623601       9.83168006       8.59373003       1.95813732       0.95640723      -2.26637622
Hf       5.42042003      10.33590005       4.76375996      -1.22818639       0.44742834       2.00205834
Hf       1.02772001       2.48768004       7.45263000       1.10710173      -0.05752560       0.39112580
Hf       3.37049997       2.88188004      11.60230006      -0.35500815      -0.34597424      -1.59004470
Hf       3.29665999       7.81392006       6.92976998      -1.15484400       2.36113491      -3.15692866
Hf       4.77237999       4.31797999       1.86863005       1.75415161      -0.57346263       3.28680910
Hf       0.96397603       0.72337797       0.68108305      -1.78626462      -4.62103972       2.35918506
Hf       1.37945001       6.85729997      10.30429998      -3.11340432       0.13384248      -1.16962171
Hf       6.60828004       1.69132999      10.33599998      -0.30187717      -2.33403821       0.47816165
Hf       0.83582695       5.37998999       5.64998995      -5.92014779      -1.84965204       1.28993121
Hf      10.00319996       6.44698995       9.04896005       1.76902992      -0.92345461      -0.98597351
O        4.28049000      11.45909997       2.60920000      -2.30785269      -1.67248235       1.89816214
O        4.51299000      11.60459998      10.24599995      -0.88679659       0.00254621      -1.49729837
O        8.87104003       5.01447005       0.42939396      -2.38966153       1.59905531      -0.48423819
O        6.63537995       6.79530006      11.87552819      -1.36716230      -1.74108141      -1.99351902
O        3.65217001       4.52540997       3.44519997      -0.31256858       0.93223852      -0.52386440
O        4.30971997       6.74552997       5.00320004      -1.29732619       0.93238925       0.62445566
O        1.76664000       2.18377001       9.38322997      -1.86350887      -0.17329730      -0.99857883
O       11.46960006       0.97081994       7.13048998       0.06004317       3.16083237      -2.51102462
O        8.62000999       1.47817995       3.01238004      -2.12062872       2.43892161      -0.49777830
O        8.66158999      10.79459999       6.27709003       1.76630505       0.17224646       1.45749470
O       10.67470000       0.35235701       4.22206005       0.39086295      -2.91649425      -0.69945314
O        6.25432005       9.60617004       6.44344002      -0.57001354      -1.92005276      -0.22163442
O        2.48128003       8.21990003       2.51563001       0.07356671      -0.16344108       0.90311052
O        0.94551801       5.54071997       3.69848997       0.55236534       1.80493745      -1.86282810
O        7.20879005      11.52149996       9.91242005       1.91985866       0.37130123      -0.56762151
O        1.64546997       0.47265901       2.50956002       1.74038284       0.06887465      -0.24657789
O        5.91607001       0.62748304       0.12476295       1.55311994      -1.91647560      -3.15497624
O        2.13687999       4.31179004      10.78510003       2.93268094       0.25533996       1.28055590
O        9.03800002       5.47355998      10.19330002      -2.24845588       0.20948664       1.30747390
O        8.87886998       2.70382998       5.77391996      -2.23073688       0.84314947      -1.16845295
O        1.79408000       6.85542004       6.30551001       0.61386545       0.63822542      -0.79614515
O        5.47360005       1.86508995       3.80892995      -0.02308357       1.69162085      -0.83245164
O        1.17976997       2.45493001       0.71758105      -0.42134987       6.06620983      -1.33969281
O        0.24445397       5.27331996       0.39678198      -0.50049742      -0.38649762       1.82228206
O       10.98790005       5.72311003       6.15375000       3.45878897       1.17549360      -1.84850779
O        8.65334005       7.73714004       7.41767002       0.08333891       0.79185290       0.66146432
O       10.52049995       3.26500006      11.47710000      -0.58655704      -1.20011719       1.66768080
O        5.29151001       0.07815728       5.27361999      -0.98953826      -1.51813890       1.47149224
O        8.42304999       9.16176004       1.04728003      -0.34959044      -1.38479416      -0.20683052
O        7.36140996       2.40669004       8.64978999       0.20658673       0.46003941      -0.33773540
O       10.90839999      10.47910001       9.21932002      -2.09251703      -0.22351041       0.38995177
O        6.74847002       3.99533001       2.72113999      -0.20583981      -0.43099451      -0.38862224
O        6.98348996       9.92620004       3.72475999      -0.44847679      -0.35271830      -0.28468199
O       10.86180004       0.95020406       1.22170998       3.86429843       1.70314634      -4.07045777
O        4.22457999       6.31572999       1.69990000       0.18790831       0.17245274      -0.25279996
O        5.89229006       2.73550995       6.28680005       4.41905416       4.01816767       0.52469085
O        0.07342267      10.53999999       6.64544997      -2.24391843      -2.64878081       0.94939929
O        8.58677004       8.68199995       9.66145996       0.30322304      -1.46201761       1.71713786
O        3.62781005       9.19375995       5.41951995       0.40093848       0.88726247       0.58290196
O        7.21892005       6.18964005       5.96059005      -2.22134572      -0.75217443       0.28090136
O       11.93012129       7.88267999       9.97569001      -0.80830829       1.06832657      -0.27677332
O        5.23200004       4.22733001      12.05396885      -1.15014844       0.85176916      -1.29504905
O        7.51291997       2.97208005      11.56719996       1.14009384      -2.32604160       0.16858605
O        3.18099996       2.01300000       7.36318000      -0.50793782      -1.18767932      -0.40832720
O        1.73660004       8.17966997       8.58844004       2.27394884       0.09099114      -0.52961816
O       11.90193528       5.36592006       9.77208996       0.00267865      -0.09501325       0.41149993
O        3.77020002       2.48907005       1.37405997       0.38768783       0.99152141       0.64117332
O        6.61106005       4.98022000       8.93110998       0.41059952      -1.42017683      -0.20526320
O       11.98669121       3.31260002       5.59236999      -0.33872812      -2.79550594      -1.48656561
O        2.66990000       1.38120998       4.86416002       1.07308714       0.31654075      -1.83201018
O        4.84910003       7.32911002       7.96981999      -0.12014923      -0.11507016       0.70398828
O        9.53275004       8.07749998       4.81740004      -0.04356376       2.45027495      -1.17206357
O        7.84154997       6.78532997       2.41098003       1.17146563       3.00623993      -1.95423296
O        9.62234999      10.49240003       3.05856996       1.52410256      -0.42138443       2.05201584
O        4.83861002       9.06305001       0.24694003       1.00600885      -0.00128990      -1.17253427
O        2.51554999       7.59685001      11.72752622       1.24383490      -1.68458314      -1.86977271
O        4.86853002       2.39041004      10.09419999      -1.65364210      -0.54112880       1.06489888
O       10.51739999       7.04534004       1.35431005      -0.82162842      -0.24800618       0.98238788
O       10.32069995       4.16897000       2.53939004      -1.14179871      -1.66662020      -0.94300141
O        1.86104997      11.40939995       9.00841005      -3.62538707      -4.51347828      -1.31157630
O        1.08424999      10.37000002       1.35451002       0.12111163       0.48233721      -0.38290021
O        9.15035004       5.30100001       7.53664006      -0.89263398      -2.28443518       3.29883162
O        0.97256097       4.44393005       7.28572003       2.29374066      -2.67063631       2.80486459
O        2.31293003       0.88582700      11.46090001       3.09271816      -0.61715815      -2.06658928
96
Lattice="12.20967163 0.0 0.0 0.0 12.20967163 0.0 0.0 0.0 12.20967163" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2680.02684933 stress="0.06725140621275505 -0.006581543010367213 -0.0005545799560827047 -0.006581543010367213 0.048312346613415276 -0.00922358364748896 -0.0005545799560827047 -0.00922358364748896 0.062097081594114346" free_energy=-2680.02684933 pbc="T T T" config_type=wetmd 
Hf       8.58005004       9.78658000       9.39358999       2.12899133       3.01689920       5.80668268
Hf      10.75999998       3.28001998       4.30589002      -1.23222367       0.45304703      -1.72631533
Hf       6.55510006       7.58124005       6.59896000       2.19135268       1.37936049       0.98040794
Hf       2.38097998      10.12690006       2.74323996       1.36062974      -2.49656984       0.17521741
Hf       9.72238997       0.11370599       2.15468996       3.02381032      -5.02013836      -2.04195231
Hf       7.19655994       5.06399000      11.18479997       1.12675744       1.25003427       2.22877652
Hf       4.83267997       1.60000995       6.89954002      -1.75413883      -3.85909814      -0.95927147
Hf       9.80488999       7.07966003       6.41850997      -0.06310799      -3.76530991      -0.91351499
Hf       3.52889998       1.12851004       2.97614006      -1.09718466      -0.85541060      -0.10645168
Hf      11.67695364       5.87774996       1.60245994       1.28137481       0.98070823       2.49239146
Hf       8.42521004       3.33947999       8.03329997      -2.81012888      -2.73947548      -0.63077158
Hf       8.80675996       8.01537996       0.71983499      -0.13796474      -1.11273251      -2.21772331
Hf       4.49624003       7.07320001       0.27840103       3.03301186       1.58589469      -0.13145906
Hf       5.98044002      10.46470004      11.62052567      -4.99292759      -0.74573750       1.60952611
Hf       7.82136998       9.66449000       3.36001006      -1.83730720      -1.70074812      -2.56935830
Hf       2.87737004       6.13545999       3.23260995      -1.06907082       0.22150327      -6.62100399
Hf      12.07035268       3.91067004      10.80260001       0.39278491      -3.40622761       4.77192224
Hf       9.26832999       3.67174996       1.20630005       0.39822965      -2.59099017      -1.46494629
Hf      10.48290002      10.00150001       5.57281000       0.49532371       1.35775491      -2.06046362
Hf       7.21581997       2.35620998       4.57722995      -4.67552416      -1.43274532      -1.42175713
Hf       3.05771996      11.81302567       9.36786995      -1.80709971      -0.19491833       0.34724326
Hf      12.07023266      10.11090001       8.42079002      -3.94690579      -0.97305714       2.84342648
Hf       5.14480997      10.86250005       5.11148001       1.38143976       0.63622112      -2.90088104
Hf       0.67465505       2.36694997       7.33672001      -0.48974118       1.30080585       0.63974261
Hf       3.00581005       2.69123006      11.18310002      -2.77945337      -8.65941365      -1.80889969
Hf       2.83245994       7.71410997       6.07195004      -1.03293414      -0.26652323      -0.58625174
Hf       4.92635001       4.07893994       1.53941994      -3.18004063       1.17975524       0.20747748
Hf       0.96396298       0.16064900       0.29761697      -5.37309415       0.94272241       0.64579186
Hf       2.07229006       6.39658995       9.70548996      -2.86339547      -2.27562466       1.78669118
Hf       6.31062995       1.44894005      10.62989995       1.60080306      -2.40085648       0.10631719
Hf       0.72981395       5.46262003       5.24790001      -2.32995777      -4.65867851      -2.69884136
Hf      10.61689994       7.12513996      10.06570005      -2.06407856      -0.78755619       1.64512503
O        3.88715006      11.45330005       2.70751996      -0.80469052       1.58958735       1.91293152
O        4.15523000      10.76280002      10.46229998       2.90185207      -0.63085085       0.18970027
O        7.56289002       4.48463998       0.85885004       0.40414379       1.00043628       1.61669924
O        6.35540001       6.77597998      11.36316960      -0.92385949       1.88851666       0.69369073
O        2.70392995       4.37499994       2.13868003       4.12026300       0.02544761       0.54751078
O        2.88662998       5.37728004       4.87293001      -0.78621727       0.56340211       5.77979317
O        0.29616598       2.96983999       9.10255000      -0.55401971      -0.72491016      -1.90655412
O       10.94280001       2.63146005       6.19282005       1.30075836      -0.50686320       0.71755262
O        8.41198001       0.58279205       1.10525000      -3.07037649       2.60908864      -1.23564504
O       10.98449994      11.53350966       6.43230995       0.50631488      -0.31726763       1.46625170
O       10.51559996       1.68472004       2.68211004       0.81666790       5.16686171       2.97081837
O        6.16581006       9.23622002       5.58737003       0.07605074      -0.31370363       0.93279170
O        2.24615004       8.14143004       3.08616996       2.65433890       3.57075523      -0.53330028
O        1.02578995       6.32387000       2.84981001      -4.16830789      -1.17656258      -1.87678760
O        7.14498995      11.20719996      10.34379999       3.23375922      -2.10899780      -3.23703733
O        1.88674004       0.73617495       1.92225004       2.21756944       2.65144246       2.97715715
O        5.83286001      12.17122142      12.18603480      -0.60658386       3.21187549      -0.18280248
O        2.61098004       4.25818000      10.70200001      -2.55009376       8.68898169      -3.91094574
O        9.26105998       6.23261003      11.63149997      -1.88330419      -4.15366967      -0.91113423
O        8.70867002       3.32603995       4.12109005       1.91592059       0.18734599      -0.08025785
O        0.64527394       7.24692996       5.14108004       2.41748226       4.05648541       2.83096365
O        6.58903000       0.50098395       5.03474002      -1.33846414      -0.92876536      -0.34459335
O        0.74412002       2.11628004      11.53831063       2.42987178       2.22552974       0.58229784
O        0.42278100       4.90828006       0.40464695      -0.44254276      -0.33980417      -1.58925428
O       10.71649997       5.53229000       5.37511002       0.35888297       1.11228636       1.54678401
O        7.85397994       8.74616006       8.11189998      -2.64758107      -2.31315697      -4.18586658
O       10.38839997       3.46579002      11.74934760      -0.88297320       0.63285461       0.31027229
O        5.06686001      12.00247460       7.13873005       0.03533888       0.00422389      -0.58584962
O        8.71441003       9.78765995       1.37792005       0.00083703       3.59247776       0.13747564
O        7.63212996       1.52202006       8.98084997       0.33845959       3.85045030      -0.53926853
O       10.54199996      10.71510001       9.72254003      -0.45951015      -1.85458882      -3.53885465
O        5.70607002       2.96966002       3.27411001      -0.17577026      -0.46960955      -0.60602294
O        5.84895003      10.26919999       3.18634995       1.96887329       0.55901695       3.95321345
O       11.08580005      12.06333163       0.60116699       2.47552158       0.16062811       1.22510577
O        4.54518994       6.30955001       2.24963004       2.20974636      -0.44653472      -2.64049686
O        6.69663005       2.86012999       6.38045999      -0.25344413       0.39729768       2.76005322
O       11.30359996       8.80747996       6.97317997      -1.58787210       0.39976620      -2.26353690
O        8.87241002       8.23110996      10.70690000      -0.11345278       4.24581231      -2.29323242
O        2.95558996       9.53846006       5.24664999       1.55779516      -0.19835975       1.31484955
O        8.13942998       5.77694997       6.66104997      -1.34840232       3.09659879      -0.87477662
O       11.92424760       8.29789003       9.36036002       1.13032733       1.35946893       0.25110414
O        4.87704003       5.04395002      12.02529265       0.44451593      -0.75828118       1.34069999
O        6.67520000       3.09902003      11.54319999      -1.49128456      -2.13104355      -2.53899088
O        2.52025998       0.96968504       7.76249995      -0.58140545       2.19703035      -0.24868672
O        2.16903998       6.86768999       7.87627004       0.95987358       1.48459452      -1.53248575
O        0.05323051       5.75584995      10.11380006       0.91641366       1.43074818      -0.95310261
O        3.82292999       2.58735005       0.55966497       3.18502966      -0.35179301       4.57709904
O        8.10837004       4.44448005       9.41235003      -0.30371380      -0.09263319      -0.52391202
O        0.03088986       4.25292996       3.55464004       0.58796711      -0.86395547       2.73077299
O        3.52658002       0.99073696       5.14622995       1.74186931       0.88355581      -1.89318896
O        4.72723004       7.21631995       6.83469006      -0.36079545       0.29453685      -0.77687943
O        8.94260000       8.85033005       5.12773999      -0.46969804      -2.71807068       1.96233925
O        7.82367004       7.98024003       2.39087995      -0.72261167      -2.71872495       2.26140587
O        9.19818005      10.93390001       3.84318999       2.46386024       1.59408363       0.35309227
O        4.88017999       9.09477000       0.72033497       0.56209131      -2.17778825      -1.94264954
O        3.06167003       7.13751995      11.10169997       0.15582343       0.51594305      -0.05524747
O        4.62153995       1.56215997       9.50164998      -0.23595256       0.71393603       0.99113732
O       10.64510001       7.62421004       0.51349398       3.72100854      -0.82179170       2.66052894
O       10.14490004       4.70824999       2.49433995       0.45543138       1.25586363      -1.37847969
O        1.55305998      10.48150006       9.11723005       1.16046216       0.25523765      -1.73955131
O        1.63012999      10.72029999       1.17570005      -0.26324049      -2.50556591      -0.06596335
O        9.81680004       6.81029001       8.28019003       1.56863498      -0.15589628       1.53847439
O        1.03431999       4.13832999       6.78963002       0.67718529      -0.82714776      -0.22450794
O        1.86945005       0.05990492      10.82930000       2.47699648       0.77127385      -1.34958033
96
Lattice="12.34999044 0.0 0.0 0.0 12.34999044 0.0 0.0 0.0 12.34999044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.55320227 stress="0.05167963827774263 0.006306544770922175 0.005676951162511933 0.006306544770922175 0.05775031751730327 0.005130161433697536 0.005676951162511933 0.005130161433697536 0.057821444831558495" free_energy=-2681.55320227 pbc="T T T" config_type=wetmd 
Hf       8.35212996      10.39329994       9.96221995      -1.24307350      -2.86645963       1.18953621
Hf      10.13839997       2.65941001       4.13083999      -1.05578045       0.75350146       0.10181686
Hf       7.54474995       8.47654006       6.91370002      -0.62645606      -0.71064428       2.02199161
Hf       2.84672998       9.49602003       3.24431001       2.57139476      -0.49976639      -3.25917335
Hf      10.26480002       0.60821505       1.57948004      -2.27233244       1.25534636      -0.10164379
Hf       7.92226001       5.21889996      10.24670000      -0.08276899       0.66061067       5.60490686
Hf       2.98456995       1.86131004       6.90663002      -1.93842198      -1.34526424      -2.18946159
Hf       9.59122006       5.98347997       7.56550003      -2.77890109       4.68163708       2.39621460
Hf       3.00312001       2.35060999       3.58910001       2.52647815       2.04764189      -2.63011838
Hf      11.29723045       5.85575995       2.23055005      -0.15986870      -0.86596336       0.56487313
Hf       7.96711999       2.64916002       7.62746006       1.86197440      -2.78022345      -3.66524435
Hf       9.27004003       8.29704999       0.62027703      -4.23188279      -0.61489145      -2.41473219
Hf       5.05958002       7.67888999      11.83234738      -1.21776068      -3.86765814       1.65379051
Hf       5.05014006      10.85519996      11.28470002      -0.64215245       2.05890141       2.49340153
Hf       7.90460002      10.26720000       3.31483994      -1.95312802       1.43675662       2.20388726
Hf       3.57078003       6.25747006       3.27772995      -1.06045201      -1.05500027      -0.24957560
Hf      12.13609145       3.19030004      11.39659995       1.36969162      -0.47372844      -3.19905467
Hf       8.67214995       3.06235995       0.57017399      -2.10576758       0.08643192       2.31937925
Hf      10.62050000      11.14739999       4.76260005      -0.36505676       1.42234977      -1.53695914
Hf       6.23903004       1.64128001       3.89292002       2.43469562       0.99302298      -2.91629551
Hf       2.15893999      11.22539994       9.38031001      -4.63281598       6.26009047       1.96460824
Hf      11.07460001       9.89084997       8.20301000       0.75165391      -0.92327426       2.29867259
Hf       5.40895001      10.95470001       5.41450998       0.02751868       0.46344218       1.34059202
Hf      11.64662539       3.55854996       7.61111003       6.06885785      -1.85638643      -0.70525296
Hf       3.45484005       1.98283999      10.71070001      -1.14649035      -0.19182088      -0.27673681
Hf       3.81737995       7.69542996       6.61045996       1.21121580      -4.37811830      -0.95527804
Hf       5.60544997       4.34288995       0.57848701      -3.97184342      -2.07154676      -0.43669294
Hf       1.62770997       0.10074999       0.83727304       0.56668545      -0.02229962      -0.74922943
Hf       2.90635005       5.42442999       9.71030003      -3.92807078       4.58653124      -4.10166550
Hf       6.85377996       1.33277997      10.50520000      -4.80222422       1.32721201       9.08586335
Hf       0.77122998       5.06479999       4.95644994       1.06271879       0.21153921       1.31806304
Hf      11.51840001       6.48205995      10.80120000      -0.26338730      -1.46908345      -0.67973538
O        4.59391005      10.62499997       3.87400996      -3.58634333      -2.80550615      -1.84726533
O        3.28205998      10.01020003       9.00092003       4.17193348      -4.10898897      -0.93298646
O        6.99132996       4.19255005       1.76662995       3.56236234      -0.94030458      -0.95858493
O        6.61465994       8.26368995      11.18190006       2.25644768       1.55690096      -1.16473896
O        2.37563996       4.64572999       3.68930005       1.39773965      -2.18554117       0.92127450
O        4.53490994       6.35871998       5.03162001      -0.87271591       1.46672494       0.09003074
O       12.21924344       3.01976001       9.47581002      -1.24306996       0.01617985       0.90696540
O       10.00119997       2.79648997       7.79955001      -3.50274435      -1.01302536      -1.09975679
O        8.23326994       1.21518003       0.79254100       2.74711036      -0.10163439      -0.80595579
O       11.27294049      10.51350006       6.39533004       1.49398433      -0.54045899       1.47447373
O       10.40859998       2.58937001       2.13671001       0.64804926      -1.98536524      -1.47204266
O        7.05107995       9.21266000       5.27156995      -1.52508947       3.18293330      -3.74549692
O        2.81231994       7.73198000       2.16175999       1.24351260       1.96890285       1.71467757
O        0.54826696       5.98800994       3.11456002      -0.56847633       1.53408321      -0.07022093
O        6.98985994      11.77940001      10.32060000       0.08373128      -3.88558575       0.90527291
O        1.85641005       1.14603996       2.32355005       1.08526617       1.70903533      -0.36164469
O        5.33838995      12.16061742       0.15180905       0.41929870      -1.23666606      -1.54670372
O        2.90641995       3.63824000       9.62978994       1.96423511      -5.67676983       0.71476090
O        9.10047997       6.30257000      11.96646741      -0.29653251       1.39154848       0.11251281
O        8.21461998       2.23206996       3.34423996      -0.10273487       0.21658411       0.61150359
O        1.42691999       6.51146997       5.99787005      -0.60247741      -1.00539990      -1.52282227
O        4.72692994       2.15743996       4.96003996      -2.40532205       0.26823347       2.22097558
O        1.40069998       1.91685004      11.55240002      -0.56433622       1.44309353       1.03389232
O       11.96352540       5.51805996       0.23486397      -1.20763894      -1.28225897       1.06570334
O       11.31270005       5.39786997       7.31813998       1.39152419      -0.12239898      -1.51301836
O        7.24777998       9.04908006       8.76468003       3.62120123       3.12322826       2.28472398
O       10.04950005       2.76927998      11.60256840       3.12627921       0.70271069       0.55965625
O        4.07714001      12.06324046       6.28530002       1.49327233       0.14176092      -0.08874827
O        9.35813004      11.61990001       2.96369995       1.68273829      -1.63457916      -4.07310157
O        7.45449004       1.30888002       8.92123999       3.87946666       1.28632735      -8.27414822
O        9.74782004      11.12280005       8.88483000      -0.24785827      -0.71991122      -0.30607478
O        4.80849002       2.29725000       2.47445001       0.41012702      -0.66224111       1.67060933
O        6.56622995      11.89244750       3.43785004       1.10371436      -0.08291842       2.40548393
O       12.03233844       0.53905004       0.60393997      -2.32098193      -1.27927505       1.83677300
O        4.13951006       5.38850003       1.31553000       0.85348349       1.26695372       2.53425136
O        7.51274001       2.26040998       5.73568000      -0.21610176       0.37965103       2.61960573
O        9.83213997       8.11252001       7.90735999       0.38482014      -0.61222339      -0.89203966
O        9.36742996      10.06059997      11.79780001      -1.22963619      -1.48655561      -0.27360601
O        2.95573000       8.34872000       4.69839998      -0.06087378       0.27198837       3.12146075
O        8.06188999       6.69547001       6.44428997       1.22289835      -1.92962494       0.93890394
O       11.51810002       8.28271004      10.40590002      -0.09900532      -0.30940779       0.05354337
O        6.03563002       5.56358004      11.52520003       2.54803640       1.39717332      -2.14327599
O        7.48682998       3.36906998      11.13370003       1.18319174       0.77608472       0.35175296
O        2.42998004       0.75633997       8.54475004       0.85354660       1.58963800      -2.49453544
O        3.63285997       6.30668996       8.01904997      -0.51839746       0.76655634       0.01157110
O        0.72229697       5.32846994      10.09849999       0.25079711       1.40986776       0.80064282
O        4.73025999       2.71070002      11.87577440       0.13925058       1.34187703       1.09507737
O        8.07275996       4.30841001       8.51745002      -1.08698100       3.65037197       0.04982527
O       11.83381641       3.12240004       5.17204002       0.03105679      -0.32692111       3.24834210
O        2.11684999       1.32623003       4.79142999       0.08083043      -0.07692517       5.30719945
O        5.52360004       8.54667997       7.38080000      -2.72777056      -0.78122307      -3.50983019
O        8.91362005      10.72019999       5.17928996      -1.46411898      -1.56286339      -0.20442178
O        7.82416997       8.68807995       2.04864000       1.52855937       1.99132755      -0.57468392
O       10.29380002       0.61789904       4.62407996       1.78021962       3.15664369       0.26877970
O        4.59631002       9.37246999       0.22588404      -0.58383719       1.99800996      -1.25263686
O        3.71670999       6.57455001      10.88639999       0.77823112       1.69346818       1.41669825
O        5.08913997       1.34492001       9.81667000      -0.58420495      -0.38665600      -1.25388146
O       10.26009999       7.57464001       2.00277004       2.69769699      -0.57667510       1.03867057
O       10.77400001       4.72903006       3.95368000      -1.25196704       1.18932318      -2.73976547
O        0.24227705      10.69770004       9.24830998       0.14375805      -0.76164732      -1.51918151
O        2.16751002      10.80230001       1.92686996      -1.85451609       1.03105924      -0.76795617
O        9.88231995       5.77955001       9.69386997      -1.26731297      -0.52389817      -1.92204996
O        1.75447002       3.90820005       6.86649996      -0.06981710      -3.86488023      -0.63058555
O        2.97441999      12.18690943      11.15853042      -0.17175856      -1.70279666       0.08539858
96
Lattice="12.30911238 0.0 0.0 0.0 12.30911238 0.0 0.0 0.0 12.30911238" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2683.24947571 stress="0.046095334160552 0.0015197221444813135 -0.00012634839216348152 0.0015197221444813135 0.049024083106880396 -0.003905160404148122 -0.00012634839216348152 -0.003905160404148122 0.055777775845573" free_energy=-2683.25083219 pbc="T T T" config_type=wetmd 
Hf       8.78461001      10.63159996       9.96527004      -2.40166161      -6.09596574      -0.65813572
Hf       9.94850995       3.05307001       4.26275000       3.04790515      -1.79146048       2.32474364
Hf       7.31154998       8.42280003       6.66068006       0.60166684      -5.97032491       7.88779275
Hf       3.03009000       9.75852003       3.11179002      -3.96557496      -3.23495539      -0.07753401
Hf      10.04760003      12.20765440       1.95164005      -1.63985532       8.27539922      -2.70463451
Hf       7.81816005       5.33762994      10.69529998       2.36947695      -1.97092298      -0.05538001
Hf       3.39738001       2.00534003       6.52763997      -3.80805175      -2.67621379      -1.60375126
Hf       9.81658002       6.34349996       7.37122000      -0.67704857       0.49856456      -0.13568197
Hf       3.25716002       2.64484002       3.43525995      -0.22368796      -1.07804784       1.57695799
Hf      11.82939636       5.83708006       1.86600998      -0.14565399       1.62236430       2.75828391
Hf       8.30198006       3.04721998       7.78015998       0.45418030       0.49440460      -2.82801925
Hf       8.85088006       8.07184003       0.73454604       4.02112669      -2.79767248      -2.10948021
Hf       5.20114995       7.29014997      11.72730003      -1.49266594      -0.39628266      -0.75863044
Hf       4.91222000      11.18080006      11.12230001       1.90825736      -3.11871481       2.09616682
Hf       7.80089000      10.03069999       3.47265996       1.44673690      -2.61420898       0.64544827
Hf       3.29557996       6.18702000       2.91749006       1.33623063      10.94438280      -1.76883535
Hf      12.03929934       3.07393999      11.41760005      -0.29396260       1.54435309       0.27986595
Hf       8.74293000       2.54121994       1.11571001       0.82773874       1.13598159      -0.59574106
Hf      10.56250005      11.33520002       4.65227001       2.76071216       1.53663342       2.43109283
Hf       6.50269001       2.09169005       4.54198997       0.22498423       1.32592342      -0.03921607
Hf       1.97883002      11.13390000       9.79160003       2.67325787       1.97719133      -3.00150660
Hf      11.44720002       9.75052994       7.67542999      -0.95296084      -0.40254390       2.65928372
Hf       5.27224997      10.48289997       5.15249006      -1.37648377       2.10040335       2.18032118
Hf      12.00256132       3.15401999       7.49391994      -0.33781241       1.29393134      -3.94213414
Hf       3.24785999       1.87071994      10.60599996      -2.91345921       2.21985582       2.49536764
Hf       3.19827999       7.51725999       6.37523999      -0.14951181       2.90044176       1.54948846
Hf       5.57816994       4.29346000       0.61344899      -2.64374298      -3.50212388       2.42100336
Hf       1.38235000       0.29340800       1.28135004      -0.66865117      -1.32923714      -1.85803240
Hf       2.38987005       5.60993003       9.74979004       5.79036971      -0.48338668      -3.04134744
Hf       6.78029004       1.37172995      10.88979996      -2.25856711       1.06074902      -1.95731318
Hf       0.83590801       4.98514005       4.97710995      -3.62713592      -1.06265259       0.01378560
Hf      11.19399998       6.61707995      10.63540003       1.97552553       1.15116738       4.90877943
O        4.78716004      10.33340002       3.35308998       0.77005340      -0.60598094      -0.85328886
O        3.77048004      10.41680004       9.69677002      -3.64440130       1.07370555      -0.95327627
O        7.65559004       4.33161000       0.52684306       0.75190035      -1.30612316       3.67937770
O        6.92693994       6.94941995      10.56800000      -2.33879233       3.82457402       0.35797812
O        2.79125999       4.51198995       2.98436005      -1.58854631      -8.48118397       1.83032566
O        3.72760001       7.12470996       4.66029999       2.26569185      -3.36508517      -3.47984331
O       12.00274436       3.13776003       9.38487003      -1.03740202      -0.56856418       1.75557111
O       10.01310005       3.11374999       6.55746003      -0.91211783      -0.33251262       2.49113638
O        8.24502998       0.63637803       0.76131897       2.22334946       1.05734603       0.32704914
O       11.61619995      11.10909997       6.28347002      -1.26424454      -0.02322334      -0.57514994
O       10.27450005       2.06718999       2.54596006      -0.57856743       0.36447303      -1.13227960
O        7.16765005       9.55681996       5.39063003       0.48387113       5.41615121      -7.50189501
O        2.88788997       8.10945003       1.98216997       0.41053278      -0.43815132       1.76806730
O        1.14929001       6.22999000       3.21603995      -1.57628128      -1.04616738       0.49484384
O        6.89114000      11.67990244      10.57630004       2.73950293      -1.66559831      -2.15788696
O        2.08638999       1.65588002       2.25033002       1.42968579       1.19899541       1.00247598
O        5.37679003       0.20153894      12.27085701       0.91377674       2.89517727       0.84063863
O        2.54551004       3.64111004       9.93157003       0.88209542      -0.07134198       0.51303609
O        9.18103002       6.37784004      11.81690003      -0.13600112       0.79433962       1.18051145
O        7.99687003       2.36213996       3.14151997      -1.40473879       1.27987170       1.27195381
O        1.89165996       5.95113998       6.09851994       0.45078987       0.81759902      -0.16811784
O        4.58320998       3.03454997       5.53986004      -0.05445974       0.16563417      -0.10235933
O        0.83797606       1.74262997      12.11092841       1.12698824       0.05673678      -0.83916881
O       12.22096203       4.83861003       0.37769305      -0.74216262      -2.07886134      -0.62828431
O       11.61049997       5.32191995       6.60800998      -0.59759349       0.01144508       0.21052103
O        8.05937004       9.08828997       8.36954994       0.03627099       3.05611048       1.94369204
O       10.27950001       2.53347997      11.98260443      -0.80780502       0.52332073       0.98994335
O        4.54034005       0.34933298       5.62652001       1.00129967      -0.42114310       0.46945710
O        9.33326002      10.58620001       2.37542999       1.26861416      -1.51075996      -0.57038633
O        7.54605999       1.59085996       8.74975996       0.23457041      -1.06955030       1.63745625
O       10.61039997      10.50599999       9.35216004      -2.21328051       2.07901873      -0.38189258
O        5.29487006       2.85086994       3.21000996      -0.55142531      -0.70861141      -0.71979135
O        6.68875000      11.38749996       3.93571005      -0.20087867       4.13139780       0.92257723
O       11.68740004       0.46593597       1.20133995       0.73278260      -3.24527113       0.81305558
O        4.50993999       5.96170994       1.22061996       1.56144156      -0.08246496       0.57329115
O        7.63897003       3.23735995       5.88971997      -2.23652965      -2.12166324      -1.86600596
O       10.11410001       8.41379997       7.02054003       1.19725141      -2.99756210       0.13743605
O        8.74941998       9.12910994      11.51960000       0.29163460       3.80359782      -1.91341147
O        2.83402000       9.41089999       5.02139001       0.75546004       0.07001690       1.13828448
O        8.12916997       6.61552999       6.21788005       1.95288806       0.50121863       1.61791472
O       11.22610005       8.10649006       9.63575005       0.86777365       0.57589551      -1.42983282
O        5.87325001       5.17781003      11.43919996      -1.11664513       1.78640152      -2.96774959
O        7.41531998       3.29468004      10.86630002      -0.34240903      -3.40420438      -0.64649480
O        2.41543005       0.82001300       8.89270999      -0.18147565      -2.72914873       1.92952055
O        3.43511999       6.97084999       8.21185003      -1.35277690      -1.26889196      -0.35186243
O        0.93361405       5.78843998      10.71159996      -5.54157327       1.73573258       0.60721515
O        4.11076003       2.86016000       0.07176471       1.61379227       1.26153436      -0.20802371
O        8.22007005       4.81913000       8.44685006      -0.43228870       0.93252439       0.64783855
O       11.90330002       2.60366001       5.27509005      -0.91735204       2.23274292      -1.24292613
O        1.93358000       1.74774994       5.02713000       5.40696373       2.32735226      -0.12828893
O        5.34949002       8.86498999       6.52426001      -2.16380633      -0.76752971       0.14943502
O        9.48785004       9.91196001       4.66387000      -1.33326188      -1.22241637       0.38877744
O        7.68764001       8.53940006       2.15748004      -1.07313304      -0.60095648       0.17693868
O        9.52317005       0.66931796       4.56642996       1.09516364      -1.42062097      -0.80913948
O        5.04990998       9.36942000      12.06022841       0.39388700      -0.89908003      -1.25786536
O        3.63223000       6.56215004      10.89980001       0.90279627       0.90594585       0.64539247
O        4.93751006       1.58174999      10.01220001       3.53395680      -0.89927468      -0.84794173
O       10.98760004       7.45337003       1.03650001      -1.10437458      -0.37730866       0.75158455
O       11.00329995       4.83043998       3.54906003      -0.15976536      -0.57135070      -0.73331398
O        0.90028897      10.01499996       8.43291996       1.87324500       0.98067651       1.69191901
O        1.51375002      10.97290001       2.84047995      -0.06029703       2.16208826      -2.70561132
O       10.07940001       5.67611995       9.62254004      -1.54994099      -1.81856057      -4.32360341
O        1.57559002       3.17783000       7.32306995       1.24795816       0.13524402      -1.35242518
O        2.69350003      12.23708462      11.75229996      -1.06334128      -1.59473778      -1.20010675
96
Lattice="12.38276003 0.0 0.0 0.0 12.38276003 0.0 0.0 0.0 12.38276003" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2677.69555071 stress="0.05440197928770077 0.0031538424318518178 -0.002782141863844129 0.0031538424318518178 0.03831263271670379 0.0027966639831273213 -0.002782141863844129 0.0027966639831273213 0.053619884908259426" free_energy=-2677.69555121 pbc="T T T" config_type=wetmd 
Hf       7.75937994      10.10049997       9.96027004       1.09259816      -2.86090071      -1.11479112
Hf      10.23579995       2.58647996       3.98723994       1.17318156      -0.25652072       0.31564993
Hf       7.54158998       8.63825005       6.73417000      -2.05058840       2.12334938       3.80687151
Hf       2.70239002       9.45541996       3.19121000       2.91884493      -1.22579147      -0.36891502
Hf      10.41159997       0.62939898       1.13108006      -0.26033339      -1.94487424      -0.13314624
Hf       7.97425005       5.20707999      10.57710002      -0.31315890       6.75863327      -1.48759786
Hf       2.92643997       1.48157000       6.79400994      -2.38858534       1.57058285      -1.19646914
Hf       9.29413996       5.66237996       7.75282005      -0.06378647       1.12082874       0.21419652
Hf       2.87699994       2.10666002       3.47841004       0.26957851      -0.08819788       2.80549302
Hf      11.01639998       5.79047999       2.26857005       2.57806037       0.60670719      -2.34831489
Hf       7.79686999       2.23174001       7.24960004       2.76943624       3.79151723       2.69423179
Hf       9.42581996       8.47919003       0.52718895      -0.88995703      -3.55393674      -3.56401444
Hf       5.00600997       7.81141998      12.19329303      -0.08619099      -6.27883377      -3.09893124
Hf       4.93776994      10.96690002      11.65969996       0.55909730      -2.32752208      -1.84128427
Hf       7.88812003      10.54280002       3.45841002       0.66285251       3.26564843       4.35150107
Hf       3.75364994       5.95548002       3.64937002      -0.44065273      -2.22445915       0.44701341
Hf       0.03238500       3.58639997      11.38599998       3.73969643       1.62932740      -1.85215042
Hf       8.70983999       3.39245994       0.29842798       1.88381007      -3.19351111       4.03963128
Hf      10.87869997      11.33630004       4.85538001       0.01452003       1.42029529       2.27258457
Hf       6.65483998       1.83424995       3.64761996       0.29731126      -2.67986032      -1.65506012
Hf       2.59472997      11.15099996       9.03617995      -6.41843577       2.73143009       1.18648835
Hf      11.19150000      10.00470000       8.67031001       0.91088603      -1.54467898      -2.57663578
Hf       4.90853004      11.52179997       5.47246000       0.06891939      -0.21024107      -3.67458340
Hf      11.80399998       3.53609005       7.48661003       0.98196602      -2.36715253      -0.23176697
Hf       3.66282995       1.98179994      10.71950003      -1.27698198       2.46456621      -0.21508908
Hf       4.03338999       7.57456997       6.18633998      -0.42730853      -0.48993239       6.85114087
Hf       5.31973005       4.19539995       0.84072898       2.95075030      -3.06958133       2.50683658
Hf       1.54441003      12.20921701       0.59771199       5.34495875      -0.13987956      -0.83468994
Hf       2.86342001       5.61537996       9.52146997       0.96695279      -0.55851134       4.08840152
Hf       6.58239006       1.30828999      10.52800002       1.42217826       1.48212962      -1.56058585
Hf       0.88932698       5.07512001       5.22015000       0.39582837      -2.33481427      -2.87401697
Hf      11.58329994       6.24964994      10.76779997      -1.15371647       0.49992044       1.26134252
O        3.87893004      10.83289998       3.92386002       0.68676691       0.04487181       1.85495152
O        4.17325004      10.99980002       9.96732995       2.42157003      -1.86982002       2.38459358
O        7.35070998       4.10782994       1.47915003      -1.05381887      -0.97750082      -2.21912567
O        6.04148002       9.05457999      11.16950005       0.60315795       2.51885609       0.77143131
O        2.42623999       4.25289001       4.05155005       1.80764970      -0.23743367      -0.89756367
O        4.63779003       5.95189001       5.43220996      -0.17071244       0.28712074      -1.84838135
O       12.08313401       3.76168004       9.41739003      -0.76238377      -2.27071267      -0.06943074
O        9.31157996       3.45961994       7.07368002       0.32251650       0.60165446       0.48087702
O        8.86442995       1.34730001       0.05177863      -0.29589585       0.64514014       1.44788123
O       11.32800000      10.93360005       6.79932995      -0.65929336      -0.67926312      -1.35006900
O       10.99390001       1.62007996       2.53386994       2.60425316       4.55897598       0.46619229
O        6.89929002      10.30979994       5.40165996      -0.62041120      -0.13828358      -0.17177395
O        3.66665994       7.70628997       2.93864999      -0.34066270       0.65143800      -1.97350269
O        0.06586935       5.42156995       3.41411999       0.36230156       1.00847582       0.33748449
O        6.90056000      11.81597708      10.54029994      -1.47818393      -1.82397381       1.88846367
O        2.33560995       1.28597006       1.89118996      -0.85417470      -0.67452909      -0.56963136
O        4.33259994       0.12662598       0.02425795      -0.27324245       1.52801317      -0.03577071
O        3.91417001       3.95178005       9.99567000      -1.23189052      -2.69995675       0.06572417
O        8.49640999       6.56037995      12.08909904       0.89908692       0.71066057      -0.12882310
O        8.57875002       2.14252000       3.00242999      -1.64925412      -0.26421816       1.28617320
O        1.00521995       6.66026994       5.96571994       1.35804863       2.61272670       0.46687073
O        4.41999994       1.10906004       4.89531999       1.04402618      -0.84237093       1.43819233
O        1.75363001       2.80110006      11.72739998       0.91054534      -1.21376225      -0.45695392
O       11.94810002       5.68248994       0.31126197      -0.83403141      -2.93929473      -1.20509402
O       11.52280001       5.26584003       7.14897005      -2.50060378       1.89191099       0.87181037
O        7.11173002       8.41191004       8.81989003       2.99593163       3.45001303      -0.72908088
O       10.69250004       3.31177004      12.07330000      -2.04368580      -0.63850247       1.85757686
O        3.69797000      11.64348499       7.56857003       2.65897034       0.40473318      -6.26274022
O       10.12150001      12.00739994       2.95125997      -1.58724498      -2.82484278      -1.93150326
O        7.93422006       1.58218004       9.01979000      -1.48779981      -0.64837244       0.17679772
O        9.94840005      11.11240005       9.48014994      -1.85306990      -0.19865667      -0.56864050
O        5.34573000       2.76231998       2.61070002      -1.35093814      -1.40490050       0.78169888
O        6.34698995      12.07553806       3.65705005       1.50229455       1.58950070      -0.13806372
O       12.20258307       0.14865503       0.22621297      -5.02982302       0.79151860       1.00732526
O        4.97129998       5.23393003       2.45459997      -0.87326036       0.57862447      -0.33685762
O        7.40029005       1.88317002       5.49115004      -1.25885603      -0.56531849      -0.88799070
O       10.08340000       8.30686003       8.25764004       0.93581264       0.89817710       0.52860980
O        8.97734005       9.68251000      11.24379995       0.23842571      -1.58555690       3.57938555
O        3.01791996       8.51732002       4.95512005      -1.65653697       1.64450730       1.08650127
O        8.41330000       7.04755005       6.51017999       1.09135343      -3.83609312      -0.04534330
O       11.10180003       7.79293995      11.60930002      -1.26804729       2.63281127      -0.85618697
O        5.78325997       5.58347999      12.23240001       1.29974537       3.32316365      -2.20922304
O        7.90507995       3.45137996      10.99610005      -1.04890062      -2.98843612      -0.32113625
O        1.94575001       0.99853401       8.22355005      -0.70012106      -3.48363156       2.59288175
O        3.08083998       6.67229001       8.05072003       1.45781049       1.63926090      -3.31695182
O        0.97403199       5.46350999      10.41970003       1.07859497       1.07933812       0.09610717
O        5.43879994       2.54830998      11.65247908      -1.18305660      -0.57628687       0.53816637
O        7.43261996       5.12210999       8.72981994       2.01127369       0.31542251      -1.40087849
O       12.06445499       3.54599997       5.32356994      -2.83681120      -2.39689128       1.21626099
O        1.84554005       1.18059995       4.86239002       1.52598718       1.29425639       0.30838076
O        5.61426997       8.57840999       7.00503000      -1.89040590      -1.15240180      -3.06561510
O        9.50537003       9.96942994       4.49627997      -0.60906662       0.87501395       0.51480408
O        7.79981002       9.39467002       2.09063995       0.96618889      -2.18364420      -3.28793104
O       10.83270000       0.92721104       5.20972000      -1.99359041       0.23075415      -0.92652278
O        3.61710005       8.67604000       0.50947306      -0.39587881       3.51346295       0.73914243
O        3.87624001       6.63466004      10.92469994      -0.16926269       1.22739516      -0.26612695
O        4.96707003       0.98221402       9.43702005       0.11515992       2.43986519       1.54208868
O       10.73869999       7.59546997       1.54256004      -1.31722537       1.41639986       2.41147556
O        9.70236006       4.76370004       3.07541002      -0.15621967      -2.82441386       0.61633401
O        0.97957798       9.97034998       9.15623997      -0.69403517       0.77182660      -0.80391653
O        1.85573998      10.55360002       1.82138005      -1.17549162       1.26755410      -0.47254389
O        9.93891003       5.21360001       9.70814999      -1.51180250       1.95721887       0.05379961
O        2.18151999       3.17544006       7.35139995      -0.44904737       1.27476362      -1.98440887
O        1.99819001      12.24083404      10.92720002       1.13553400       0.14790603       1.11645924
96
Lattice="12.45760314 0.0 0.0 0.0 12.45760314 0.0 0.0 0.0 12.45760314" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2677.36003253 stress="0.03850490961426967 0.006917687748099738 0.0055235665875471 0.006917687748099738 0.03886118612123491 -0.007465100360800372 0.0055235665875471 -0.007465100360800372 0.061357711305832084" free_energy=-2677.36003253 pbc="T T T" config_type=wetmd 
Hf       7.37752002       9.83900001      10.78970000      -2.04276149       2.38245388      -3.29313059
Hf      10.73060001       2.31826003       3.75205005      -5.85962525       3.92287120       0.59803308
Hf       6.94786003       9.20394006       6.24078005       2.50444723      -1.43779403      -1.00023796
Hf       3.45409994       9.06746004       2.15534996       3.07902855       2.91301366       4.15687375
Hf      11.27409995      12.40508649       1.21757997     -12.34020406       7.22780534       5.83776135
Hf       7.60933994       6.37973004      11.17670005      -0.24080889      -5.76683113      -0.21168523
Hf       2.64938998       1.20681996       6.67420997      -2.53427998       1.40814066      -4.17366006
Hf       9.21655998       5.75340997       7.70008001      -4.49098933      -0.88659853      -0.48543151
Hf       2.70861006       1.57982004       2.72942995       6.29303251      -2.63182340      -0.00645389
Hf      11.48259999       5.80588002       1.42795002       2.37515400      -4.79464504       0.74794898
Hf       7.64332005       2.34486997       6.74027002      -0.95105587       0.05147003      -3.36287996
Hf       8.89228994       7.96538995       1.39885005      -5.32342631       2.88167166       0.30283175
Hf       5.31148995       7.58563998      12.41550877      -3.48939417      -5.76769876       0.44388058
Hf       4.60883006      11.32539998      12.39897380      -3.72670367       1.10967148       6.55496261
Hf       8.07780001      11.28789998       2.98452006       2.97895111       0.31921900       1.06472535
Hf       3.37720999       5.52001004       3.28515005       4.06638293      -1.62846470      -1.61890747
Hf       0.60223405       3.72823000      11.20959996      -2.03128379      -1.58159783      -1.14255709
Hf       9.10677997       3.03021006       0.49363502      -0.37893888       1.36120411      -0.41649980
Hf      11.06270003      12.20088408       5.80209004       0.21030133       1.06152144      -3.37195910
Hf       6.88399999       1.96545997       3.57462002      -1.06353637      -1.65047662      -3.14265723
Hf       2.74781003      11.96263715       9.21266997      -1.09091954      -4.98216409       0.52514029
Hf      11.75299999       9.81579997       8.63332004      -1.99953334      -1.02837048       0.52166487
Hf       4.76770000      11.56259997       4.63638005       1.39735248       0.58778388      -3.62466683
Hf      11.75700000       3.08182004       7.72932996      -0.62309062       2.80092696      -0.83435487
Hf       3.20302006       1.65913996      10.70460000      -0.94282801       6.23238813       3.18531214
Hf       3.63839996       7.13790002       6.22044003       3.03901780       1.80205221       1.63349018
Hf       5.92231003       3.83590006       0.74846401       0.64970629      -0.36668599       0.88832951
Hf       1.56650996      12.15057118       0.67936106       5.24342821      -1.34960590      -3.67672981
Hf       2.34725996       6.08916006      10.14000000       5.70278918       0.48044470      -2.00675602
Hf       6.63777995       1.27285996      10.66580004       1.48501019       0.35072509      -1.18190331
Hf       0.85228605       4.49196005       4.68618006      -2.05366300      -5.60790941       3.31243304
Hf      11.62360000       7.29674006      11.11960001      -2.15145228      -1.79661312      -4.67412824
O        4.21497994      12.28404020       3.00128002      -2.50560675      -0.91728380       1.44156578
O        4.24075996      10.65799996      10.85959999      -2.81657985      -2.86044231      -5.10734871
O        7.48315003       3.34621996       2.17101004      -0.00082958      -0.34314086      -2.38572683
O        6.30301998       8.11187006      10.97309996       2.05486487       1.90242896      -3.66168825
O        2.36951996       3.24346006       3.56011003      -1.21258316       3.61608106       1.08662201
O        4.45797994       5.97745996       4.87700999       0.34844802       0.21482617       0.31757020
O       11.75520000       3.17813999       9.69958996       2.66137656      -0.59817964       0.19480591
O        8.72496004       4.02933998       6.73495000      -0.72716412       0.10877138       2.02665676
O        8.25124000       1.79187996      11.70609997      -2.93417343      -1.54633110      -2.09043329
O       11.34570002      10.61880000       6.77914995      -0.41106129      -0.09376438      -0.46967710
O       11.50910005       0.66979798       3.57896997       1.70995560      -1.77568296      -1.10089906
O        6.95013005      10.61719994       4.55115995      -2.51768258      -2.15675216       3.58748113
O        3.29798001       7.24367005       2.47900996      -1.18382645      -1.39991902      -0.64390209
O        0.16233602       5.25431005       3.20086004      -1.83099520       1.43861393      -4.28613667
O        6.29673998      11.48530005      11.92300017       7.36107409       1.09536374      -3.08968614
O        1.07576997       1.01547006       1.89435994      -1.87792337       0.13968238       1.36228328
O        3.45069004       0.54030805       0.87751394      -0.45371955      -0.62541093      -1.91070115
O        2.65393999       4.14091999      10.31240002      -1.69464272       0.28010958       0.48191917
O        7.03777004       7.34109997       1.01030003       1.85118001      -1.16825804      -0.55480756
O        8.61335997       1.99964002       4.72017997       1.02208232       1.81742418       0.37373043
O        2.09943999       5.86829996       4.73093001      -0.20038192       2.76728935       2.55054207
O        3.88681005       0.89116697       5.25447000      -0.76766821      -0.62815766       0.35991572
O        1.80067004       2.37134001      12.15745912      -0.81910395       0.57088004      -1.75109395
O       11.32590003       4.66089001      12.24339914       1.42003759      -0.47438455       1.48462353
O       11.00420000       5.30645994       8.10898999      -0.93459599      -0.95101907      -0.83968470
O        7.18598001      10.26990003       7.74774005       0.16977407      -0.30698403       1.38723148
O       10.54619995       1.38303999       0.18770705       1.98713767       0.92394543       0.60207435
O        3.20813005      12.02537613       7.39449002       0.04064145      -1.55971463      -0.63900776
O        9.16057003      11.92776409       1.30850004       1.87505900      -1.06819429       1.37696128
O        6.66200002       1.92186994       8.34178995       1.67531235      -0.51333865       1.72138689
O       10.34340002      10.02209999       9.88035003      -0.66069128      -0.41699690       0.10266913
O        5.19328997       2.26358997       2.14186000      -0.55891430       1.19127023       0.35596690
O        6.51538001      12.41564805       3.21640003       0.77846527       2.59853272      -0.52938518
O       12.31664810      11.27370006       0.45558700       3.60107822      -5.02979135      -3.82398179
O        4.52973997       4.85828995       1.60602000      -1.02924583       1.26000398       1.79000380
O        6.13046001       1.76519004       5.27462005       1.19301019       2.20981116       3.91018465
O       12.45351568       8.08692994       9.43557997      -0.25380489      -0.53718631       1.38207215
O        7.99796995       9.27951996      12.25819217       4.08491154      -1.03714281       3.78872374
O        3.78493003       9.56078000       4.11034006      -0.03573996       1.13651192      -1.94140853
O        7.79139000       7.22861005       6.34246001       1.82022899       1.07658868       1.76674029
O       12.09534613       7.32735001       0.44494996       1.18920686       1.70512834       1.92480643
O        5.67792997       5.41111004      11.42610002       1.98919607       2.32110891       2.12510546
O        7.85713998       4.59558999      12.29115710       1.37537037      -0.50134607       0.40339453
O        2.63491001       1.81685995       8.74102001      -0.44672554      -2.89417102       1.37364147
O        3.30488003       6.94361996       8.27846995      -0.98337806      -1.13899817      -2.63623215
O        0.60934896       5.64688998      10.78910004      -1.63318265       2.62480065       0.52359051
O        5.65326006       2.46844005      11.60640003      -2.17962918       0.60975098       0.44835910
O        7.91958995       5.68978002       9.43994000       2.09928799       0.70705112      -2.26975870
O       11.20590005       3.71008998       5.05958002       2.32812718      -0.88652345      -0.38275861
O        0.98519796       1.04035998       5.37840995       1.92940823      -0.45660667       2.58358697
O        5.16070997       8.66080002       6.30309996      -4.33971927      -2.62900452       0.16179294
O        9.37255994      12.29088316       4.17361995       0.52094016      -2.98473249       1.58034523
O        8.41736998       9.25306001       2.88019000       1.73668265      -2.04617900      -2.70415751
O       11.13099996       1.18860994       7.01111999      -0.69795185       1.31433379       0.75465260
O        5.27512994       9.18198004       1.00557000      -3.83034562       3.12195433       1.17582211
O        3.52504001       6.85997999      11.47050004      -1.08171638       1.10736174       0.29124239
O        4.58857997       0.51408106      10.08670002       0.77225759      -0.41554651      -0.06447689
O        9.76591001       6.25880994       1.61353006      -2.33754864       1.41633929       1.66838584
O       10.00359995       3.44313999       2.11321000       3.22446437      -1.16363600       2.94547543
O        0.67331800      10.97070001       8.88371998       4.85249744       2.88505389       1.15754151
O        2.35855004      10.44990006       1.46607004      -0.61415331       0.95780630      -1.47195927
O        9.64599997       6.87955001      11.36349994       1.01259592       1.76177812       0.31124153
O        0.82837604       3.88240006       6.91478995       0.12866265      -0.85462366      -0.58450243
O        2.20749002      12.34116317      11.06939998      -0.93215737       1.48275628       0.50991112
96
Lattice="12.54066691 0.0 0.0 0.0 12.54066691 0.0 0.0 0.0 12.54066691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.10476575 stress="0.06665310115227965 0.008254560975553589 0.0011878658914956002 0.008254560975553589 0.03219753889820336 -0.0052700968921790435 0.0011878658914956002 -0.0052700968921790435 0.057648855114288786" free_energy=-2686.10476575 pbc="T T T" config_type=wetmd 
Hf       8.68510997       9.42091003      10.48659998       0.88571513       1.11727050       4.12247104
Hf       9.47121002       2.92811003       4.06487998       4.40005068      -0.57958896      -1.78656897
Hf       6.29874998       8.99451005       7.17896998      -1.89322739      -0.83973395       4.14212022
Hf       3.42746998       9.51620004       1.66155999       4.36719927       0.54148274       0.81174359
Hf      11.65969998      12.07047893       1.97646002      -1.77078948       2.12762700       1.46044763
Hf       8.22414001       6.45068994      11.41669998       0.76799755       0.73464686      -3.58094702
Hf       2.79504001       0.91983397       6.23494006      -1.00621964      -1.33285845       8.29668942
Hf       7.96285998       5.87275005       7.31352005       4.28628325       5.54012360       4.46536927
Hf       2.72982002       1.06888995       2.67817003       2.40297452      -0.64873373       0.91079353
Hf      10.93659999       5.81492001       2.02038998       4.37918976       0.03746276      -0.14484250
Hf       7.16961001       2.65081996       6.66224999       0.84529211      -3.21159432       1.62582983
Hf       8.28691997       8.26243006       1.97111995       1.90394024       1.07863868      -1.95191898
Hf       5.31121999       7.04767999      12.32308697      -0.11870454      -0.88987039       0.17468537
Hf       4.96412004      11.65840002      11.86327188      -2.17355930      -0.78955161       1.44393327
Hf       8.24119996      11.18120005       4.00789005       0.10951760      -0.57295513      -4.47517612
Hf       3.73327001       5.46882996       2.62836000      -2.13981644       0.16180862       2.30578064
Hf      12.39221589       4.22977006      10.75470000       2.56690709      -4.08898178      -0.63921666
Hf       9.67609003       2.76229006       0.64158202      -1.96865326      -0.44356839      -0.31941481
Hf      11.72760004       0.02056895       6.09452998       0.12410992      -1.00740251      -3.52670447
Hf       6.41237005       1.63502005       3.70024002      -0.91941419       2.92728753      -0.87629385
Hf       3.08435997      11.97128790       9.35680001      -2.17075697      -1.01865311       0.26287173
Hf      12.24603585      10.04610002       8.76050998       2.34568446      -1.30739436       3.13887294
Hf       4.81691995      11.15190004       4.37758000       0.04364163       0.25967800      -0.92090744
Hf      11.76410003       2.91520004       7.04558996       3.46307374       1.31697302      -1.20146476
Hf       3.00071999       2.93938999      11.35489995      -4.24644838      -0.75033342       0.12911285
Hf       3.45817004       6.32836000       6.23225999       0.01359786       3.13565529      -0.60213047
Hf       6.34476006       3.77854997       0.33423197       0.66815397      -0.03052204       3.04640301
Hf       1.35394006      11.71980000      12.43061591       2.64086305      -0.75724388       2.22209983
Hf       2.27196002       6.19728996       9.87646994       0.53695629       6.73726084      -2.21405764
Hf       7.70069998       0.57982902      10.21499998      -1.15327089       2.19189891       1.36480974
Hf       1.00951002       4.49223995       4.66739005      -1.29077062       0.22321943      -2.45144607
Hf      11.68439996       8.41896003      11.58139995      -2.14419174      -0.86826435      -0.63190697
O        3.59082998      11.86525092       2.86797001      -0.63675524       3.31186954      -0.50153741
O        3.85024998      10.69539995      10.58800005       1.08440545       0.61147237       0.21533269
O        7.83607999       2.86613004       1.69843005      -2.18158585      -0.97488609      -0.79894301
O        6.99428998       8.03623994      11.39320003      -1.14658868      -1.96272041      -0.73911632
O        1.97381005       3.69574996       3.09564996       1.44608334       1.41838843       0.92228021
O        4.02615001       5.23924998       4.64410003       1.68210842       0.20033251      -2.20385326
O       12.12418396       3.10354995       9.10443000      -1.25918085       0.64322366      -0.96809647
O        6.93017996       4.44416994       7.16317000      -5.18542363      -4.45258975      -0.62340155
O        8.66023995       1.56653998      11.80230003      -0.12551928       1.35637381      -0.32568226
O       11.98670000      10.78100003       6.99064002      -1.11073772      -0.04514049       0.31317979
O       12.10251093       0.12875904       4.20741005      -0.99298307      -1.69892871      -1.18425398
O        5.97928000      10.18730003       5.80098997       1.07707500       2.45519495      -2.25022270
O        3.67026005       7.48586004       1.59292003       0.37931570      -0.66136090       0.15524114
O        0.13534502       5.56526004       3.08704994      -2.51651796      -0.22028282       0.36329451
O        8.23409003      11.39940001      10.52649999       0.69764004      -1.20635931       0.65236400
O        1.10392005       0.02392496       1.81766997      -1.91847213       0.27157896      -1.27775043
O        3.33498996      12.31308089       0.34842701       1.36022107       0.56626004      -0.99665685
O        2.14380005       4.47181998      10.31370005       2.69369415      -6.49295806       1.46119044
O        6.83746003       7.33849003       1.19725998      -1.24158569      -1.26006793      -0.58375003
O        7.69914995       3.06408999       4.58802995      -3.20057487       1.91547593       3.75117452
O        1.88103006       6.39624000       5.17604000      -0.66718027      -1.20674615       1.07368453
O        2.62695006       1.44113996       4.64175003      -1.22017001       3.28251940      -9.04413317
O        1.26293006       2.99198003      12.19369086       2.04006112       0.02647996      -1.17123685
O       11.16380000       4.23524996      12.16265597      -3.15056584      -0.82023523       2.51048925
O        9.56195002       5.04977994       7.00691003       1.04969714      -1.27894671      -0.89418378
O        7.67755994       9.44385004       9.03051995      -2.73521475      -0.97918807      -5.14459822
O       10.73699997       1.28370994       1.50449001       0.64318208      -0.95575437      -0.27693884
O        3.51464994      11.91749998       5.46366998      -0.22531526      -1.50451383       1.46529430
O        9.74752994      10.96379994       2.89663998       0.35192322       1.38872387       1.05329247
O        7.66028003       1.39750997       8.48060004       0.13893239       1.92087975      -3.00918126
O       10.72169998       9.98307000      10.27099995       2.18303533      -0.00782659      -1.38204856
O        4.46994001       2.09709998       2.90989998       2.99885115      -0.72966332       0.06427456
O        6.53818003      12.36946787       3.24785001       0.26352635      -3.20480320       1.84650539
O       12.08766792      11.03969995       0.14878297      -1.44496330       0.87809035       1.75600661
O        5.15786996       5.33093003       1.45133000       0.60630592      -1.78724048       0.59921366
O        5.76057002       1.56483997       5.91003997       1.30710563       1.07257207      -2.20634168
O        0.56194202       8.43708994       9.89208997      -2.65503061       1.18973642       0.96507847
O        9.04328998       9.07323998       0.36187499      -0.46364399      -0.66133450       0.29216621
O        3.93650004       9.77701995       3.55840997      -0.63246390      -4.08406095      -0.36531037
O        7.44111005       7.67524004       6.52599000       0.37693301      -1.50641698      -0.67511022
O       11.59550005       7.37820005       0.83299599       0.44888114      -0.05203230      -3.22187972
O        5.71996998       5.07279006      11.70740004      -0.53576486       4.44829205      -2.45114921
O        8.04189001       4.75426000      12.45520816       1.53473390      -0.23779580      -0.38188836
O        3.95254006       0.54324902       7.90286995      -1.82296953      -0.32854154       1.67463019
O        3.04673998       6.25649997       8.04206997      -1.14433074      -1.93501857       1.26697199
O        0.35400898       5.91573995      10.24180001      -1.82457008       2.77620230       0.25167615
O        4.46640994       2.94375000      12.51455248       0.31088616      -0.25522368      -0.01407069
O        8.13630004       6.17290000       9.45830003      -0.60402725      -0.66572813       0.13446614
O       11.50599994       3.58105001       4.99049996       0.06168637       0.22953453       0.80646024
O        0.62646801       1.09267997       6.58769999       0.67226793      -0.31121688       1.54361906
O        4.41020994       8.36036000       7.44237001       2.48898677      -0.87123362      -2.18096813
O        8.72170000       1.19073996       3.70293000      -0.00902551      -1.91291114       0.55812958
O        7.52892996       9.52452002       3.23989998       0.02260302       2.72555195       2.15954207
O       10.42780005       1.51236004       6.19103995      -0.18690169       0.52600152       1.47714011
O        5.42044004      10.28440003       0.62404603      -2.26951281      -1.04226563       0.12208948
O        3.53318994       7.08597003      11.01690001       1.91936251      -0.37086564       1.94396607
O        5.67497997       0.31651301      10.35939999       0.81343079       0.11921876       1.82629313
O        9.74748003       7.06276001       2.65230001      -1.98107099       0.75612724       0.97309516
O        9.75473995       4.12758005       2.38239000       1.72277956      -0.95631012       0.51910807
O        1.50693996      10.77349996       9.01274995      -0.66766580       1.05728339      -0.99634444
O        1.85678995       9.94231998       0.77558695      -0.67942955       0.41617407      -1.00615499
O        9.90044005       7.72208997      10.77989996       0.91895903      -1.46322550       1.48549321
O        1.21270005       3.42239001       6.63506997      -1.89793496       1.64976013      -1.60195258
O        1.79911003       0.10945695      10.80479996       1.28367767       1.89729200      -2.32702526
96
Lattice="12.73033441 0.0 0.0 0.0 12.73033441 0.0 0.0 0.0 12.73033441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.30718686 stress="0.058104500921700136 0.008176937136592625 -0.0008033971369256921 0.008176937136592625 0.0660954963861123 -0.012353487089405417 -0.0008033971369256921 -0.012353487089405417 0.04473758632441531" free_energy=-2682.30718686 pbc="T T T" config_type=wetmd 
Hf       8.42905994       9.72673002       9.83338998      -1.83638429       2.57104356       4.51455945
Hf       9.50835004       2.16459999       3.22949005      -1.11083642      -1.56788453       0.05803282
Hf       8.59309997       8.07193994       6.52423999      -1.28178035      -0.37431206      -3.37815651
Hf       3.98869995       9.43107997       1.58821997      -0.10519581      -2.53048763       2.48181925
Hf      11.91390000       0.06523227       3.18834001      -3.00710545      -2.42386283       0.76550113
Hf       8.30703001       5.48093002      11.09879998      -2.01817642       0.72624429       5.63032129
Hf       3.57183000       1.78063999       5.25821001       0.07448073      -2.10526842       4.19592169
Hf       8.15715998       4.32154002       7.43906002       3.42852963       2.69074544      -0.89956897
Hf       2.63432998       1.44165996       2.48818001       1.10986448      -0.72237792       2.03903880
Hf      10.00490004       6.31335003       1.81426004      -0.54843250       1.86199262      -0.31514016
Hf       5.45121003       1.79600003       8.17782997      -6.99516815       2.19166174      -6.85429326
Hf       7.63579996       9.07670998       1.35961996      -0.71879064      -0.32314041      -0.62391176
Hf       5.38294005       7.76811995      11.49810004       0.56488838       0.12966368       1.05534578
Hf       4.58460003      11.45249998      10.66919996       0.95359593       6.39084221      -0.06163527
Hf       8.31284994      10.89419996       3.87315994       4.29405299       3.93970523      -0.78994516
Hf       3.93928003       5.51942005       2.80534000      -2.25410397       2.10753641       1.17719949
Hf       0.14833806       3.24117000      10.61220001       0.42870279      -1.02883451      -1.78863878
Hf       9.88717997       2.24155003       0.15844098      -0.77232204      -0.37652576      -1.81400408
Hf       0.08192645      11.63389999       6.54988996       0.96190012       3.62104316       0.81655460
Hf       6.47843994       1.90260997       3.50835999       2.79704374      -3.21846086      -2.61382969
Hf       2.21608999       0.48561897       9.05527999       1.33487181      -0.22810241       0.82762842
Hf      11.90942936       9.74099003      10.01019994       8.15869061      -2.01000876      -5.01677838
Hf       4.69504994      10.84949994       4.73958994       1.65287207       0.38806128       4.65643728
Hf      11.62700002       2.95481997       6.79857997       1.19311354      -0.40345870       0.49734881
Hf       3.46307997       1.81884997      12.29535238       2.23820825      -2.03748122      -4.90798436
Hf       3.20423994       8.45576996       6.52688001       1.62394978      -2.28612250       0.34558676
Hf       6.46815001       3.49717003       0.62630305       0.84695915      -0.25588001       2.75152148
Hf       1.25916005      11.60780000       0.01507373       1.48942676      -1.79171527       0.32307886
Hf       2.00238001       6.66931997      10.00099998      -2.45022841       2.72241841      -1.10218590
Hf       8.10219002       0.48964494      10.14109998      -0.30610271       0.69315327       8.65675660
Hf       0.61228695       5.90394006       4.66939004      -2.12899776      -0.40079797      -0.97631434
Hf      11.11530003       9.83613005       0.26816806      -2.59309813      -1.64372144       3.08104024
O        3.92572006      12.69811979       4.63084997       0.31481542       1.52977454      -0.89601524
O        4.25367995       0.39827895       9.30507995      -1.36547089      -1.68204622       0.95177212
O        7.86070996       2.65497006       1.93402996      -3.37808974       0.66055370      -1.24287893
O        7.26135003       8.33108003      10.73970004      -0.94791279       0.43376553      -1.25536757
O        2.12972995       5.35321001       3.56864003       0.07918309      -1.29247945       0.02561833
O        5.09355001       8.20935996       5.75418995      -3.60871962       0.99966195       0.92443273
O       12.47880541       3.31845001       8.73147998      -1.41277442      -1.43634792      -1.84246747
O        6.75454001       3.28632004       7.85873994      -1.50695606       0.65014536       0.15747504
O        9.02666003       0.56963002      11.98490000      -0.31160323       2.73001548      -1.17371125
O       12.16250344      10.55169999       8.03432995      -1.11954110      -1.00090616       2.06311694
O       12.39433544      11.52329999       4.61057997       1.05679318       0.49272569       0.44850290
O        8.98853000       9.23468999       5.07118995       0.06930647      -1.60212638       1.44398770
O        3.67439996       7.31248002       2.20343999       0.70399840       1.83385743      -0.45174760
O       11.76739995       6.08278000       3.34990004      -0.31305886       0.68714022      -0.45231176
O        8.97240996      11.91790000       9.42980006       1.92334928      -6.79443365      -2.85695253
O        1.41432004       0.14412406       1.77680995      -0.16011006      -0.70049438      -2.49138377
O        3.55787004      12.56773736      11.99613147      -0.40979611       0.05798648       1.95081094
O        1.38889005       1.47220996      10.76200002       1.39097058       2.94612309       0.15272814
O        5.68135997       8.82037998       0.78292295      -0.00939107      -0.87645147      -2.38087138
O        7.93235997       2.60176006       4.53950002       0.60226862       1.23958001      -0.10490733
O        1.75624995       7.10328994       5.73002001       0.70490986       2.01760439      -0.00847649
O        1.64548000       1.37887000       4.11116004       1.60537846       1.40356408       0.39277109
O        2.66956997       2.63874002       0.90796895      -2.97727237       1.69060897       3.51747479
O       11.48409998       2.29369004      11.54970436      -1.33644117       1.56628833       1.20218992
O        9.63651001       3.04959005       6.96081000       1.19764569       1.29893599       0.81943946
O        8.91260998       8.97387001       8.26265003       0.17065100      -1.51010468      -2.42697922
O       10.47070005       1.21303996       1.51334995       1.52614676      -2.63370933       2.32476150
O        5.45394998       1.13669003       6.35027997      -0.20900297       1.02343373      -1.43178050
O       10.04240004      11.82809997       3.35767000       2.40179030       0.76528030       0.11140685
O        6.70107999       1.13785002       9.18783001       2.91056237      -1.72426062       2.34661435
O       10.18829999       9.64060001      10.65149995      -0.05087980      -0.38952192       1.07224776
O        5.51097004       1.59109003       1.69164006      -0.98826314       1.35487922       0.04747814
O        6.79180998      10.52310002       4.76274998      -6.46805367       0.69249003       3.87886144
O       12.09188344      11.32360000       1.45781997      -0.02084050      -1.88606089      -3.72925502
O        5.48681996       4.78980003       2.13419995       2.25536600      -2.08263491      -2.60078104
O        3.99705996       2.92426997       3.72878000       0.30877097      -1.20268244       1.15154320
O        0.43784203       7.92716994       9.81686002      -0.87366175       1.57062979       0.48512166
O        8.86924002       9.42839005      12.71596555       1.49040026       2.04159986       0.00019003
O        4.11029998      10.76089999       3.01729994      -0.29980445      -2.57690093      -3.20261833
O        8.09692997       6.18237004       6.12366003       0.97323318       0.36402083       2.46702999
O       10.53340000       8.10863997       1.18948006       3.04037869       1.21999098      -0.16691408
O        6.47861995       5.96827993      11.87374242      -0.84134852       1.38755799      -0.88968286
O        7.99175004       3.71842005      11.85650045      -0.22492323      -1.29053677       0.94955610
O        3.46593004       2.11821002       7.63887994      -1.95424057       0.21672019      -0.95714193
O        2.99016994       7.54454001       8.45051005      -0.02271158       0.03594957      -0.97174242
O        0.66784200       5.14900004      10.55010004       1.92365095      -0.36786635       0.47738277
O        4.96304996       2.96721995      12.32249994      -0.32531773       0.16441272      -2.23214389
O        8.62619999       5.25086996       9.30416999       0.07849413      -1.24258924      -4.77263144
O       11.28819999       1.73684994       4.12140999      -0.37502534      -0.42327605      -0.33497137
O        1.81383994      12.07689997       7.65456995      -1.57354509       0.09356012      -1.39996527
O        3.25693996      10.47110004       6.20119006       0.72244588      -2.63495066      -1.35663599
O        7.83947003       0.36332196       3.11066994      -1.65715695       1.86205635       2.40299886
O        7.22244995      10.74569997       2.38201004       0.49220083      -3.37842085      -3.16527289
O       12.28056940       0.82767504       6.62821996      -0.44737349       0.87214333       1.05293344
O        4.75784002       9.73507997      11.04030002      -0.08993149      -6.46128366       0.86631285
O        3.32355003       7.10751998      11.34899994       2.35907212       0.31925124       0.03185538
O        6.46594995      11.76650004      11.06509999       0.57297280       0.63887989      -1.99673237
O        8.14191999       7.38739002       2.16678999       2.07414299      -0.90947813       0.10785665
O        9.99991001       3.48146003       1.94200997       1.17157277       3.53646188      -1.02818569
O        0.11343301       9.76425993      11.80040003      -2.59555343       2.17057652       1.49982482
O        2.47444004      10.27969997       0.92960899      -2.22142252       1.50137526      -2.56621924
O        9.48251001       5.92523995      12.65460127       0.86196182      -0.20191798       0.54972984
O       12.29314035       4.75121006       5.95589001       0.24675002      -2.55657575       0.41969438
O        1.67615998      11.62789445      10.44730004      -0.15741690       0.48278767       1.36171859
96
Lattice="12.76462686 0.0 0.0 0.0 12.76462686 0.0 0.0 0.0 12.76462686" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2677.40321125 stress="0.04826669008026509 0.005642682343901545 0.004566239286619355 0.005642682343901545 0.03644882756486669 0.0028134037480519953 0.004566239286619355 0.0028134037480519953 0.05301890983628564" free_energy=-2677.40321125 pbc="T T T" config_type=wetmd 
Hf       8.25628000       9.82866005       9.59388002      -0.12018289      -3.20913072       2.07201584
Hf       9.54554995       2.19441002       3.09819998      -2.90949103      -0.98853687      -0.18544353
Hf       8.82088996       7.62966000       6.84526002       1.02990063      -3.38436951     -10.94420109
Hf       4.05530995       8.96011004       1.56302001       0.19629841       3.13495641      -0.17719206
Hf      11.81160003      12.49587990       3.72671999      -4.25744608      -1.33849617      -3.89909817
Hf       8.03997000       5.35743005      11.12940004      -0.34202024       3.18750541       0.05783221
Hf       3.84694006       1.83280997       5.60560005      -3.25085003      -0.45674810      -1.50482502
Hf       8.15239994       4.25032001       7.45168000       1.41804976      -3.32103778       3.79246786
Hf       2.73025999       1.61412996       2.57415997       0.26383143      -0.68038189      -2.46276248
Hf      10.55060003       6.43012002       1.47318001      -0.16222742       0.41732957       0.07414371
Hf       5.42244004       2.16861999       8.05003006       5.12533409      -0.43417697       3.80981370
Hf       7.89194998       8.72296995       1.06553999      -4.13438810       3.50401577       0.31660626
Hf       5.34294999       7.62266001      11.29969995       0.64413148       1.81421497      -0.36175787
Hf       4.51934997      11.79099997      10.93930003       0.56193433      -2.91427704      -1.57063123
Hf       8.18790002      11.15239998       3.89632002       0.14576140      -3.81998534       1.52989965
Hf       3.31453002       5.47720003       2.29149994      -0.45472697      -0.37325506      -2.31616581
Hf       0.38027904       3.42188998      10.49080005      -3.49232174       3.89052905       2.81755492
Hf      10.09210000       2.63971998       0.20730596      -0.11198879      -1.77219644      -0.32585693
Hf      12.62354289      12.27128386       6.86591995       2.39479989      -1.39425965       2.89991210
Hf       6.33571003       1.78316999       3.58853002       2.91119706       1.05704796      -0.98746545
Hf       2.26715997       0.81233000       9.19346006       1.61751200       0.61681249      -0.75129041
Hf      12.23872589       9.41938999       9.69561001      -4.93063519       6.66732649       6.09767508
Hf       4.66125994      10.96009999       5.18628002      -2.94991373      -2.37894301      -3.01555977
Hf      11.87649999       3.04180994       6.85604996      -0.22082595       0.62429610       2.41149983
Hf       3.46789000       2.00741002      11.87310001       0.73872097       1.32968228       1.81219268
Hf       3.02692996       8.27803999       6.08321997      -1.60232668       2.64540403       1.27204831
Hf       6.19310005       3.58560002       0.62126103       0.36996713      -0.26907882      -1.46018828
Hf       1.18071994      11.14080000       0.16172999       0.63129517       2.80469147      -0.58709843
Hf       1.79227998       6.76643998      10.13289996      -0.83821564       1.54367937      -3.49549241
Hf       8.01817006      12.74902261      10.70030000      -1.91469675       2.52649485      -5.08684749
Hf       0.59628499       5.65460997       4.43196997      -5.06972817       3.29691006      -0.25660290
Hf      10.94430006       9.64723003       0.25453406       1.37421564      -0.26953444       0.43436676
O        4.78681996       0.22145798       4.74513005      -1.17395607       1.76799266      -0.24010360
O        4.19432006       0.42352598       9.56645994      -0.25075817       0.36216908      -0.80398053
O        7.68588997       2.05980001       1.57031997       1.17889489       0.76389009       2.61704783
O        7.22679995       7.96330999      10.47479998      -0.90951333       0.61028933       1.49008890
O        2.28594005       5.33890003       3.90962995       4.05081355      -1.43299899      -1.79936299
O        4.80546997       8.53756004       5.56008995      -2.30510956      -0.35466758       0.45770549
O       12.40917081       3.09769999       8.85870006       0.02077874       0.08329558      -2.99679678
O        6.40160002       3.84027999       8.26530000      -0.43941099      -0.79073828      -0.38874179
O        9.16570006       0.97142997      11.80829999       1.46095960       2.34315872       1.42000791
O       12.26235985      10.56290003       8.36556002       1.20544717       4.72743331      -7.21877131
O        0.29523905      11.97890000       4.94766996      -0.48085648      -0.14689117       1.96188025
O        8.90196997       8.49071999       5.02687995      -0.69398870      -0.21154789       3.70863541
O        3.25675005       7.23332995       1.35057002       0.01515113      -0.69154161       2.14457716
O       11.96315892       5.80553994       2.84355001      -0.24564304       0.43232941       0.05800043
O        8.78825004      11.60619996       9.32160006      -1.10639238       1.59841639      -0.15599308
O        1.89049000       0.12220305       1.43365996      -0.14170134      -0.15698589       0.44630217
O        4.26757996       0.36329800      12.27111984      -0.04906331      -1.96928073       1.47076656
O        2.11046001       2.71562994      10.36779998       3.17712898      -3.57738832      -0.22959127
O        5.78282005       8.33528002       0.65874703      -1.20230460       0.27162283      -0.87240821
O        7.65718003       2.98944995       4.33018994      -0.32599387      -1.55018145      -1.46977429
O        1.12078006       7.47596994       4.99084005       1.95190386      -0.32426548       1.28410708
O        1.94876997       1.39511998       4.25618995       0.53448124       0.41607167      -0.57724084
O        2.58632006       2.87029995       0.68970700       0.19192011      -0.36622473       1.53859092
O       11.77049998       3.42603006      11.96189994      -2.28200743      -1.97562002       1.21912244
O       10.35529997       4.03321005       7.25487996      -1.85264362      -0.61587975      -1.48657744
O        8.65385996       8.27488993       8.40925001      -0.38422593       5.12890324       5.57041700
O       10.59470003       1.33286996       1.65411004      -0.13107925      -1.11230989      -0.90701045
O        5.51727994       2.50140006       6.14643997       1.34178913      -1.18070893      -0.25438636
O       10.25010004      11.03989996       3.78082006       1.46518471       3.16546028       0.32640003
O        6.95534995       0.94818495       8.81727004      -0.73157172       0.85625209       1.33884222
O       10.08430004       9.94717004      10.21679994       2.19892319      -2.99508768       1.87213853
O        5.33003997       2.28167003       1.49856005      -2.47799173      -4.33029275       5.66270627
O        6.44737001      11.10270001       5.15026999       3.95126113      -1.31955982       0.31531734
O       12.15430001      10.82789994       1.26899002       0.71392861      -0.42835821      -1.17404106
O        4.85782000       4.63565001       1.84935995       1.31891113       1.46686769      -0.12932695
O        4.05061002       3.02165000       4.10446998       0.36280878      -1.84787234      -1.43702945
O       12.73291889       7.78225997       9.97587003       3.63366771      -5.81542104       0.58718310
O        9.12510995      10.06820002       0.56157504       1.12840199       1.53941562      -2.53181901
O        4.23324005      10.11280001       3.30905004      -0.38976136      -1.29166603      -1.69378838
O        7.85806002       5.94385999       7.04846995      -0.44891441       4.10930620      -2.40690107
O       11.59359999       7.86655999       0.92962403       0.85155080       1.64629026      -1.80330188
O        5.99773999       5.72844006      11.65840000       1.43956960       0.53901440      -0.49046866
O        8.00708998       4.15884997      12.62996490       1.88004324      -1.60845894      -0.86878429
O        3.49669006       2.19253005       7.83106003      -1.60166027      -0.71545177      -1.34763326
O        2.33734997       6.99153001       8.27870005       0.39779278       0.82279810      -0.41960895
O        0.62225399       5.34666998      10.59969994       0.78448352      -2.20833212       0.07122331
O        5.28631002       2.61137996      11.86839994      -0.27712404       2.26467841      -1.03918577
O        8.69833001       4.78083003       9.24772006      -0.67319112       0.18152204       2.16645932
O       10.96499994       1.37560005       4.29925002       0.51875629      -0.48189739       0.77338521
O        1.60726999       0.19663397       7.38761996      -0.73102315      -0.70063016       1.14826241
O        2.89389996      10.43459996       6.19515005       0.93966606      -3.36344987      -0.02277227
O        7.92670002       0.18958994       4.13776000      -1.24244834       4.13320820      -2.08982641
O        7.37733001      10.18079999       2.43251001       0.16499049      -1.32606251      -1.15662287
O       11.86449997       1.13027005       7.46922000      -0.76724737      -1.26326757      -2.06762155
O        4.97574001       9.73777004      10.33339995      -1.11577343      -0.39309837       1.80327538
O        3.31743002       7.18804004      11.19069999       2.15965002       0.26577406       0.61560290
O        6.50351994      11.61210002      11.01239998       0.55096102       0.37360633       1.12625331
O        9.32355994       8.02559001       1.81555002       2.76044243      -4.41632262       3.40725555
O       10.09579995       3.59842005       2.00638005      -0.15491086       3.40974986      -1.19124599
O        0.21831405      10.67110003      11.24820004      -1.20961032      -2.16855257       1.11856929
O        2.78138998      10.08609998       0.13932105       0.88306473      -0.99561393       2.20281662
O        9.26102999       6.53121995      12.34448683       0.03667591      -1.13868201       0.42105224
O        0.07363071       4.18179005       5.55869005      -0.06036681      -0.62792158       0.96900864
O        2.08686995      12.45204987      10.79260000      -0.07472351       0.55722565      -0.05183405
96
Lattice="12.8298844 0.0 0.0 0.0 12.8298844 0.0 0.0 0.0 12.8298844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2682.33566277 stress="0.03646455519418849 0.002238405699746933 -0.010996668975985098 0.002238405699746933 0.046171136271519864 -0.007331086109679426 -0.010996668975985098 -0.007331086109679426 0.031014493436552836" free_energy=-2682.33566277 pbc="T T T" config_type=wetmd 
Hf       8.51556006       9.62184006      10.10340002       1.21991437      -4.13440246      -1.79581594
Hf       9.01821004       2.07717997       3.05630004       1.71894439       1.50207035       1.06278548
Hf       9.44426997       7.47891002       6.58547997       0.45350480       8.21328657      -1.06830101
Hf       4.24194006       8.86585003       1.50969006      -0.49601983       1.09161286      -1.85336312
Hf      11.26270004      12.79356030       3.78644003      -0.67863953      -3.71329675      -2.04740270
Hf       7.56311999       5.64215002      11.30069997       1.91247970       0.31172172       1.25411909
Hf       3.47085002       1.84398001       5.70210997       1.57662287      -0.79840293      -1.92145430
Hf       8.08520994       4.61916997       7.79084004      -2.00946767      -1.90420509       1.59655391
Hf       3.10780997       1.45487002       2.46557996       0.09547443      -0.84339239      -1.20450609
Hf      10.90570003       6.11367996       1.20015999      -5.49560032       0.03821720      -3.55782255
Hf       5.67976006       2.08614998       8.35029998       2.28618577       2.71166233       1.57327590
Hf       8.21898997       8.45488997       0.75962204      -2.97381217       0.22324484      -0.27933384
Hf       4.98841006       8.04465005      11.66399996       3.59418141      -2.26159961      -2.46701911
Hf       4.96612994      11.78579995      11.14250006       0.04176173      -2.26775903      -1.18107694
Hf       7.84760997      11.00680004       3.80071995       1.38006236      -2.06897638       1.55713401
Hf       3.10458005       5.04528006       1.10905998      -5.81260725       2.78614636      -2.03334392
Hf       0.42093401       3.74825996      10.56599998       1.25909945      -1.82646548       1.60551973
Hf      10.00559999       2.62866998      12.66409137       1.34065451       5.52091586       3.88826248
Hf      12.57099042      12.58550641       7.10561003       2.94240932       2.74541671       0.17510033
Hf       6.36140001       1.79681004       4.03300000      -0.35560103       1.19863034       0.50606428
Hf       3.01774995       1.08494994       9.21323005      -4.15067865       1.45558818      -1.23257909
Hf      12.22333134      10.00320004       9.68992005      -0.10853183      -5.22648189      -1.73669273
Hf       4.52405998       9.81526994       5.04285996       3.50982941       9.99361120      -4.32321830
Hf      11.35480000       3.43548996       7.40176995       4.16627878      -2.27015356      -3.46654108
Hf       3.60980999       1.70402996      12.15190045      -0.11351324       2.45556468       3.48485392
Hf       2.51136006       7.96321005       6.23320997      -0.64325312      -0.52117923      -2.22755861
Hf       6.02764994       3.29451994       0.55166001      -0.88126770      -0.20419860      -0.81874523
Hf       1.39983995      11.59690005       0.73048294      -1.96623516      -1.41010944       1.58801694
Hf       2.08737998       7.14203997       9.37984997      -1.03708371      -1.37503681       0.79795233
Hf       7.85507004       0.33548505      10.68370005      -0.48273894       1.31694229       3.98708498
Hf       0.43796196       5.38008000       3.92845005       1.54071603       1.47173117       1.33203311
Hf      11.27880000       9.26695994      12.80799764      -1.15800731      -2.21691189      -2.69611174
O        3.89627000       0.09101712       5.12334003       0.40555490       0.95841791      -0.00110974
O        4.86529000       0.37095904       9.32645006      -0.84560549      -1.10902158       0.46294871
O        7.47761997       2.88736997       1.81698003      -0.41632125      -1.63642728      -0.29249384
O        6.87580999       8.49165003      10.68020006      -0.65129546       0.94793956       0.52574715
O        2.03906995       5.63733997       2.69341997      -0.01954991      -2.59014839      -0.70959955
O        4.46839997       8.33987006       5.83617996      -0.64238390      -9.71723341       3.11262729
O       12.14136442       3.81667994       9.13005994      -1.26899981      -0.45449290      -2.24351336
O        6.37958997       3.97304005       8.65276002      -0.14975750      -0.94174831      -2.90813020
O        9.29769996       1.28048995      11.75150003      -2.26949869      -3.99265583      -3.07130097
O       12.01390003      11.13099999       8.13561997      -0.69544237      -0.51644671       0.97566037
O       12.56486338      12.44200043       5.22446005      -0.55876296      -0.26193214      -1.10082914
O        9.00108997       8.77130995       5.23115006       0.36772415      -2.15188557       1.38813961
O        3.40970998       7.18181005       0.86827500       0.98829063      -0.24582735      -0.82347922
O       12.00524037       5.98600003       2.57453005       1.77866190       0.48829358       2.29420788
O        8.53641003      11.56939996       9.89293000       0.17289878      -1.44893361      -0.88575428
O        2.72934005       0.07027390       0.81350794       1.05688842       1.98512987       1.93704245
O        5.51625999       1.22810001      12.25429999      -0.29234067       0.67573569      -0.27219587
O        2.29440005       2.47607005      10.77239997      -1.10482260      -1.53632287      -2.48983838
O        6.06330997       8.42716998       0.77238496      -1.75432951      -0.63501435      -1.35161721
O        7.83351994       2.99006999       4.23124994      -2.89590173       0.28549867       2.63923296
O        1.10554998       6.91869003       4.90846000       1.31861320       1.14129365       1.70868847
O        2.41486997       2.13965996       4.11136994      -1.44642440       0.95448875      -0.11184400
O        2.70986006       2.62231996       1.02441995      -1.88894406       1.60153826      -0.50427502
O       11.75439997       3.23909997      11.83549998      -0.12923562      -0.04167333      -0.07090092
O        9.59410005       3.25057002       7.65583002      -2.71394855       1.05463993       0.72789712
O        8.96884000       8.50058001       8.15741999      -1.14908989       0.22992990       1.08093525
O        9.89519999       1.04362000       1.83657999       2.17771520      -1.20935070      -3.60612321
O        6.56452005       1.34666996       7.02511996       0.13210737      -0.03924462      -2.11913388
O        9.83814999      11.28369999       3.90079998       0.66780572       2.01712035      -0.27375705
O        7.12466998       1.80655999       9.84551999      -0.16808857      -1.29619148      -0.90481843
O       10.67240001       8.91277995       9.82882997      -0.47615310       2.73607684       1.95838247
O        4.86572006       1.99338004       2.00324994       2.38449301      -0.85952347       1.53268291
O        6.42116995      10.48929998       5.30353999      -0.82346386       0.09097002      -1.83830891
O       12.75016065      12.20500000       1.87904999       0.37746788      -0.27530744      -0.50794186
O        4.59073997       4.47330996       1.57496004       8.14850173      -1.67627018       3.14045535
O        4.96895996       2.84973004       4.86292994      -0.52626095      -1.20821188       0.93587518
O        0.43923404       8.31155001       9.16183995       1.94799639       1.09300439      -0.00727664
O        9.13448997       9.32966998      12.05590238       2.64274956       1.41368078       0.59105291
O        5.11902996       9.39146999       3.03036994      -1.82496876       0.29955553       3.19794100
O        8.73247004       5.82136003       6.34683001      -1.94430075      -2.99718229       0.31326873
O       11.68839996       7.51264004      12.53194536       0.17467567      -0.03798225       1.54149009
O        5.86429998       5.92961000      12.05580000      -1.58907346       1.82059964      -0.16506881
O        8.05821997       4.01461003      12.21120338      -0.25287208      -2.58150027       0.45185600
O        3.46723995       2.46851004       7.65554994       1.17172419      -2.43394069       2.62889066
O        2.63444997       6.60011002       7.63692005      -0.67028418       1.62856489       0.12939388
O        1.16144004       5.37500001      10.01519995       1.57772832       2.41851399       0.92076864
O        4.31836999       3.61792001      12.05950001       0.31197606      -1.32151436       0.91802595
O        8.10584001       5.52227002       9.42369994       1.95611782       0.96315560      -0.79656542
O       10.35930002       1.42348004       4.45388000      -0.22628294       1.10158568      -0.14134540
O        1.37678003       0.59873594       8.23034005       1.54026253      -1.46752768       0.41201530
O        2.71899994       9.92160005       6.19810997      -0.87019567      -1.25329408      -0.39711710
O        7.70764004       0.20141905       4.20755995      -1.38932546       0.76862382      -2.62984942
O        7.77603000       9.93865006       2.00641995       0.94380266       1.15378372       1.46821102
O       11.94379998       1.51429997       7.30269001      -1.87543468       2.52079649       0.33604662
O        4.29120002       9.84977001      11.98340006       0.13789498       0.86756595       0.37590163
O        3.90582005       7.70972002       9.96335003      -1.42983506      -0.07308129       1.70573968
O        6.53277006      11.69590006      12.02250003       3.21910325       1.13151452      -0.85364031
O        9.79229996       7.91105003       1.67004001       3.16805461      -0.72334874       0.19717473
O       10.34690006       4.10441999       1.36977003      -0.16809850       1.00915650      -0.67212247
O        0.00482994       9.93162006      11.53359997      -1.21958095       1.66633107       3.81716409
O        2.10674002      10.25809994       1.80893005       1.48367927      -0.72405970      -1.08028662
O        8.83310996       6.60277004      12.47715444      -0.72628130       0.61886095       0.52330522
O       12.26471837       4.35802999       5.26108000      -0.24551712      -0.37864576       1.69986075
O        3.32663006      12.60284138      11.35030005      -3.60887829       2.19978291      -1.31626303
96
Lattice="12.86557252 0.0 0.0 0.0 12.86557252 0.0 0.0 0.0 12.86557252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2679.23479846 stress="0.03284499051903779 0.005976952488058676 -0.0022356774424853723 0.005976952488058676 0.03158325659173169 -0.01125243462296813 -0.0022356774424853723 -0.01125243462296813 0.031204858428801763" free_energy=-2679.24386818 pbc="T T T" config_type=wetmd 
Hf       8.76078999       9.43249999      10.09830006      -3.94391195       3.71191659       3.62424095
Hf       8.96422004       1.93246998       3.01188006      -2.72703769      -1.62887547      -1.08762042
Hf       9.36460000       8.22139996       6.68426999      -2.24172230      -1.80425937      -6.85790497
Hf       3.93188995       8.95746999       1.29391996       2.97481069       0.53358576       0.76699509
Hf      11.16429997       0.13482695       3.58420994       2.87539600      -4.06632264       1.54422358
Hf       7.48847995       5.62844006      11.41339997      -3.54288567      -0.05909872       0.09866242
Hf       3.23495995       1.62739998       5.83261000       2.18380334       1.63018800       0.43236576
Hf       7.77521998       5.09062002       7.90166000      -2.65189843       3.89010053       0.83866018
Hf       3.17832995       1.60798994       2.79170997       3.01399734       0.87312315      -5.26973840
Hf      10.54320005       6.05646994       1.19310997       3.13670106       5.16215716       1.89279945
Hf       6.10873002       2.06025998       8.00368000      -3.08890750      -0.52814812       0.49301102
Hf       8.23515995       8.81300003       0.86505202      -3.90104935      -6.16288477      -2.15153219
Hf       5.10502997       7.89885993      11.68690004       3.25017860      -0.67746243       1.60654687
Hf       5.24390006      11.79529995      11.12509999      -2.35830070       0.51293331       3.12765427
Hf       7.77985004      10.91720005       3.61586002      -0.51764342       4.35602930       2.83893755
Hf       3.47179005       5.07424999       0.91367398      -1.21871578      -2.28971849      -0.63704058
Hf       0.34860401       3.84088004      10.34480005       0.85150600      -1.28530920       2.16170727
Hf      10.07319997       2.61445995      12.66604048       2.02762401       5.67259476       5.26630658
Hf      12.85159163      12.80513907       7.03796002      -1.77668498      -3.10869230      -0.94274500
Hf       6.09996998       1.71105000       4.53184003       0.01995186       0.24933739      -4.96445231
Hf       2.69825999       0.63852505       9.27294000       1.59286914       1.99108284       2.47279380
Hf      12.62955153      10.14969995       9.69274994      -5.52057292       1.06195961       6.24137643
Hf       4.65044002       9.49650004       5.09272997      -0.61526410      -0.30446819      -3.51220968
Hf      11.16169997       3.42309000       7.25515996       0.71353179      -0.59407834       0.40231451
Hf       3.32027002       1.57395999      12.56332651       2.96849943       1.45875890      -2.65840917
Hf       2.61995998       7.54498001       5.69550005       2.33291128      -0.89696712       2.40069177
Hf       6.16689000       3.03453993       0.69508198      -4.21250626      -1.06365927       0.99921772
Hf       1.46949000      11.55650000       1.05527002      -4.46469121      -3.91599873      -0.25071257
Hf       2.10473999       7.21514996       9.56890002       1.19770486      -0.36154498       1.44290368
Hf       8.03733003       0.33079600      10.80039995      -2.22643342      -4.10936574      -1.63644947
Hf       0.70881096       5.41151004       3.93969999      -1.24843722       3.51354203      -6.55865004
Hf      11.26100006       8.78182996      12.60660952      -2.45084956       6.09988150       0.07433743
O        4.04559999       0.72050603       4.39663997       2.14646048      -2.97388483       0.95860294
O        5.07056001       0.07803574       9.46557995      -1.46366562      -0.43993173      -0.38291931
O        7.84413995       2.38965002       1.48721001       1.13202774      -0.33493564       0.39125512
O        6.34349005       8.98848001      10.78560004       2.64954939       0.19928833      -2.38656982
O        1.85712995       4.71283998       2.47563000       1.87532023       1.58934019       0.63209989
O        4.57812006       7.54806003       5.08210005      -0.49284919       1.25047622       1.63161707
O       11.96550003       4.19152994       8.84627002      -0.02114140      -1.24121497      -1.98832996
O        6.19548000       4.14346004       7.90236001      -1.98505186      -4.51131604       0.19468100
O        9.50621998       1.14829004      11.84229995      -2.38886851      -4.02242381      -3.14967113
O       12.38904548      11.33319998       8.38674998       0.05493043       2.49994169      -2.72292496
O       12.17791951      12.51717153       5.33628002      -0.46286889      -0.33996115      -2.34386733
O        9.02996993       9.41798994       5.08998999      -0.60797188      -1.37086829       2.05030144
O        3.73956996       7.13822001       0.68177306      -0.96027427      -1.41729395       0.09867995
O       11.97209994       5.71439006       2.47601005       0.14636741       0.05184666       1.40505546
O        8.07009002      11.27600003       9.78522999       2.62963743      -0.05352386       0.79009013
O        2.57544999       0.15418102       1.08313004       3.02451774       3.24010357       1.50210374
O        5.20657999       0.82055798      12.38643158      -0.80801035       1.69516260       0.39377197
O        1.73774001       2.20992004      10.39279996      -1.09781277       0.39933765      -1.15241327
O        6.12624997       8.16387001       0.88942701       0.02146051       0.96171315      -1.29497217
O        7.91628995       2.50387997       4.44256003      -0.35702527       1.24232074       0.73982841
O        1.01435995       7.29222001       4.82583997      -1.39515427      -2.51594549      -2.16338815
O        2.27109004       2.04200000       4.31518005      -5.08797699       2.85460140       2.19558627
O        2.67261002       2.80900002       1.04027005      -0.55958634      -0.75798210       2.96151463
O       11.77139996       3.08866000      11.54049999       0.19358757       1.08173433      -0.17382219
O        9.20736997       4.05777005       7.63240003       8.07968543      -4.86446170      -1.51228107
O        9.11464997       8.93384996       8.26585000       0.13246846       1.58436613       2.17313023
O       10.56890006       2.00745002       1.56741000      -0.04279747      -1.36279391      -0.45339966
O        6.10621004       1.13076006       6.31851000      -0.27615591      -0.23575520       3.31606452
O        9.34467998      12.18864952       3.92764997       2.47684694       0.61901169      -1.42723281
O        7.44703003       1.16897004       8.96049005       1.68453119       0.64734519       2.43681671
O       10.87480002       9.33976996      10.56689998       0.29056114      -0.16557086      -1.33833554
O        5.17432999       2.13681000       2.38080005      -2.09409654      -0.72750423       0.60940628
O        6.18817004      10.94450003       4.92326002      -0.22851138      -2.82527794      -1.10208837
O        0.39624201      12.13460357       2.44446997      -1.29869250       0.42245978       0.58148049
O        5.17957001       4.67252004       1.31448995       2.23795074       0.54923824       2.21966141
O        4.84347005       3.19844000       4.94377996      -1.54267654      -2.35137662       1.77793856
O        1.06337006       9.06862004       9.34206003       4.31571044      -5.03514432      -0.85252976
O        8.64378006       9.67339999      12.16917748       2.42708219      -0.15914543      -3.17916553
O        3.96595000       9.15904006       3.25065994       1.18558452       1.43886268       0.41267240
O        8.09517004       6.67516001       6.97167003       2.29294506       4.04788938      -3.32945809
O       11.68170003       7.06000994      12.70387157       1.63034146      -4.47193371      -0.99882384
O        5.43252994       6.07461001      10.88790000       3.53220098       0.69216953       2.53014392
O        7.40142994       3.83400996      12.38250758       1.91849722       1.54698228      -4.02963393
O        3.58933005       1.85455002       8.26190002       2.82328070       1.75485906      -2.18933162
O        2.51093995       6.98159003       7.60663003      -0.48364529       0.05536184       2.24838220
O        1.37576006       5.61533004      10.64870006      -1.28668362      -0.68939797      -2.13963509
O        4.26147002       3.59867998      12.28985848      -0.62803336      -1.54999298      -0.04009869
O        7.86675004       6.15863004       9.45624997       1.34807241      -0.69206171       3.65501460
O       10.71930002       1.73194999       4.25197999      -0.70603203       1.81420631       0.15368635
O        1.71992995       0.62753502       7.28109001       2.62301610      -0.21139343       0.03889557
O        2.72954005       9.39643998       5.83657003       1.95233581       1.76707253       0.20830715
O        7.04180001       0.15268102       3.16690995       1.12007639      -0.30952306       1.41264795
O        7.88541001      10.26290001       1.80476000      -0.98506365       4.04288097       4.09920071
O       11.84240004       1.41126994       7.33326994      -3.08092860       6.16484182       1.30770547
O        4.81154002      10.22319994      12.37466756      -2.44577684      -0.50763875       0.55192866
O        3.34194002       7.65685002      11.06350001      -4.05958451       0.54376272      -4.30517262
O        6.90179993      11.99441257      11.93769997       3.15093501       2.42056245      -1.32564257
O       10.11620006       8.40745004       1.32757000       0.53718756      -1.19824594       0.37176473
O        9.60021997       4.60780994       1.07097001      -0.81951778      -5.97824513      -1.69596396
O       12.17099152      10.51549996       0.00335341       2.32755689      -0.43185236      -0.75433384
O        2.19901994       9.71167005       1.18000998      -1.07969563       1.92172038      -0.20888575
O        8.30280996       6.47044006       0.04748760       0.69887207       1.95859540      -1.23349893
O        0.02947374       4.58724999       5.34511005      -2.91709371      -3.40344346       4.84320511
O        3.08776005       0.04298992      11.32649997      -1.42832767      -1.76835130      -3.21713260
96
Lattice="12.96799147 0.0 0.0 0.0 12.96799147 0.0 0.0 0.0 12.96799147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2675.84346641 stress="0.0402245838088814 0.003528394246058393 0.010724513200935606 0.003528394246058393 0.03254456597548175 -0.005476773562966224 0.010724513200935606 -0.005476773562966224 0.026114898923633077" free_energy=-2675.84346641 pbc="T T T" config_type=wetmd 
Hf       8.44631999       9.63205996       9.85249999      -1.20388552      -1.42047262      -0.92301987
Hf       8.53410006       1.32483996       3.25848005       3.09580369      -0.21671747       0.49486734
Hf       8.70722002       9.14477004       6.05156003      -0.80234724      -1.66685629       0.81864152
Hf       4.15356999       8.64327006       1.00232005      -1.07761385       0.02995443      -0.07541586
Hf      11.60549998       0.22545398       3.33228997       1.24909396       0.49978286       5.53158264
Hf       7.28267994       4.84186001      11.88669998       0.31565359       0.90143448      -3.30525320
Hf       3.02645001       1.21128004       6.02061996       2.98160745      -1.61635133       5.60432456
Hf       8.36354996       5.67835006       8.03832999      -3.06860188       1.37107420      -4.33904487
Hf       2.50178997       2.03826001       3.09965004      -1.45481850      -2.24644952      -9.17144312
Hf      10.22710001       6.43091995       1.40911998      -1.75355219      -2.58458260      -2.47441208
Hf       6.32155997       2.25320006       7.89026003      -1.90134260       1.88520629       7.68816222
Hf       7.66204997       9.12215996       0.73441198       0.70376869       0.33852692      -3.98012826
Hf       5.66454005       7.60650002      11.05629996      -1.99300827       2.22685664       0.12290162
Hf       4.81138005      11.68480003      11.70219996      -2.11362894       1.84387066      -2.27864632
Hf       8.39189994      11.14809999       3.73911998      -1.59990191       0.99585331      -1.06925818
Hf       3.88948994       4.98735997       1.19589002      -1.97982600      -1.16022304      -2.49642752
Hf       0.20295996       3.63297996      10.04799998       0.48955411       0.13370701       0.28979184
Hf      10.62800002       1.99102994      12.96510830       6.93038922       2.22120064       2.86058611
Hf      12.49736646       0.41274705       7.06089006       4.75848584      -4.48603035       1.28315484
Hf       5.83508004       1.86395996       4.35304000      -1.44897891      -2.30503257       2.90206481
Hf       3.08637004       0.48148298       9.61278005       4.50251815      -1.87944147      -1.08077772
Hf       0.67253703      10.08410002       9.95921995      -0.47265921       5.46608336       0.06244160
Hf       5.28484997       9.10959994       4.75838998      -0.11139599      -1.53174948      -2.69928171
Hf      11.32979996       3.88360999       6.55155002      -2.80139706      -1.25230026       4.42504005
Hf       2.49387003       2.54534997      12.47426749       1.88269377      -0.23795083       0.57818379
Hf       3.05241997       7.34029996       5.94724006       0.58928610       2.16542406       1.62563310
Hf       6.36692006       2.45379997       0.58137295      -0.87228136      -3.94263186       1.61262093
Hf       0.70089906      11.35340002       1.53226001       4.08691946      -0.52064392       1.58791518
Hf       2.19600006       6.80100996       9.58475000       1.11651719       1.17129047       4.00569720
Hf       8.27557005       0.45154896      10.75969995      -4.90673882      -4.06585102      -4.11620934
Hf       0.41218994       5.73778003       3.87044995      -4.72477641       1.66805772       0.04892327
Hf      10.97730000       8.90779997      12.45148052      -0.41602449       2.91672416      -5.50052696
O        4.60695003       0.26461900       5.27818002      -1.44717642       2.46039166      -1.50252432
O        3.46482998      11.41910002      10.12149997      -0.93993847       1.57414060       0.08906775
O        7.76331001       1.17677001       1.35641002       0.40462269       0.97779015       1.50834371
O        6.67490999       8.35309997       9.47567000      -0.21078556      -0.47904303       1.97708060
O        1.74273997       5.44002003       2.78056003       3.44815535      -1.34106886      -2.27101270
O        4.81982000       7.17644005       5.18272004      -0.42686663       1.32956463       0.83581735
O       11.89749998       3.80393997       8.65004998       0.75871044       0.85864218      -2.42412436
O        7.04622002       4.28304994       8.13613004      -1.41350181      -2.29055520      -1.84331509
O        9.24987003       0.99065703      12.30360444      -1.20277881      -0.79637932      -1.57117288
O        0.23005502      11.54940006       8.68137002      -0.82278598      -1.59609016       1.12656819
O       12.94545141      12.85889552       5.31654997      -1.52107658       1.21698207      -0.29448279
O        9.60485000      10.13870006       4.73341998       2.57717693       1.31855846      -1.29033710
O        3.88498006       6.79387004       0.50564702      -0.82921077      -1.88281853       1.21492230
O       11.48470003       6.37452994       2.64959006       2.35955220      -0.56942368       2.45166178
O        8.51319994      11.53669999       9.58176996       0.87337905       1.82503612       1.77960976
O        1.82892006      12.75499441       2.25722001      -1.30444599       1.57322205      -0.39603929
O        4.77241006       1.71020004       1.39810004       0.66955417      -0.21555109      -2.33631078
O        1.98709000       2.72414006      10.60419999      -0.30180891      -2.53496818      -0.85569557
O        6.12277998       8.13356004       0.12856596      -1.54190864      -1.69139540      -0.70472843
O        7.22623001       2.79969002       3.38882004      -0.42356668      -0.80606938       0.77288256
O        1.51519996       6.70147997       5.07126002       0.49782922       1.04013408       0.83829509
O        1.92474003       2.10230996       4.77144006      -3.03587586       1.10688041       2.86425126
O        2.12371000       3.36857999       1.40409994       0.75615782      -2.25452505       0.21692001
O       12.30702150       2.91779004      11.56549995      -1.66590073      -1.28087623       1.70320632
O        9.84303997       5.12348005       7.04181998       3.39965719      -2.90775810      -1.25787606
O        9.06659004       8.99708005       7.87763997      -0.24848784       1.00484313       3.76239026
O       11.45409998       0.87730498       1.68287000      -0.28723910       2.74867028      -6.33603298
O        6.68384999       1.98617005       6.23645001       1.12678954      -0.54794466      -6.92186854
O        9.92419003      12.42651752       3.37880006      -4.43193194      -0.70830413      -0.55395204
O        7.80902996       1.62608005       9.34454999      -0.26130523      -0.38566507      -0.57631919
O        9.82122003       8.66530994      10.89310000       2.25562091       0.16622538       0.78626186
O        4.09760999       2.69064996       3.45826999       4.67437279       1.66804600       2.81091800
O        7.18932998       9.93014999       4.86090999      -3.14360567      -0.68104633       1.06148754
O       12.09219998      11.41719995       2.58261998       1.95702154      -1.39684934      -0.56395849
O        5.70572004       4.19647005       1.00378997      -0.45392472       2.78197013       0.06482693
O        4.10955001       2.46502001       7.00985998      -0.26589211      -0.52379041      -0.86916570
O        1.11698005       8.39989004       9.52143002      -0.50817472      -1.69599120      -0.97952053
O        7.74271995       9.64877998      11.77740004      -1.08085445       0.44691902       1.28022100
O        4.91406994       8.22200006       2.64051999       0.54833077       2.30522277       3.08234299
O        9.00438998       7.41560003       5.68080996      -0.86281622      -1.48164031      -0.53935984
O       11.32219994       7.23868006       0.10361905       0.39383776      -3.44397366       1.03956985
O        5.65687999       5.73736998      11.35490003       1.82008543      -0.07016392      -0.06581545
O        6.82936006       2.95824006      11.54449997       0.30423885      -0.06831782       2.91930495
O        5.01817996       0.54908706       8.85532006      -3.70430074       1.69301907       0.84934277
O        2.72374998       6.93874001       7.84096001       1.87369620      -0.15868875      -4.75317008
O        1.26986995       5.25843002      10.10919995      -1.39056667      -0.62684894       0.29961380
O        3.34942004       4.16807002      12.29830753       1.33011083       0.66084026       1.76602769
O        8.39679004       5.54053999       9.74750996       0.67670358      -0.25677707       8.10667542
O       10.41450006       1.89533005       4.16364002      -1.33563436      -0.96398170      -1.22965261
O        1.63807998       0.55781906       7.80487994       1.00002382       1.65704962      -0.69909771
O        3.85113996       9.83608005       5.71474006       0.22944633      -2.93435127      -0.67154129
O        7.46998001       0.01263394       4.53204004       0.61628275       1.23768522      -3.32162501
O        7.25238995      10.29410004       2.09011006       0.75295567       2.05279299       2.34585423
O       11.39430003       1.84504005       7.20615997      -0.69148246       1.97590400      -1.54064396
O        4.61623006      10.00009998      12.57910345      -0.41202068       0.38340410       0.42384189
O        3.52483002       7.39550003      10.90099997       2.08499101       0.65537577      -1.37282834
O        6.49243997      12.36874253      11.30700003       2.02796800       1.52457107       0.29928126
O        9.66295996       9.42325999       0.70084096      -0.53508673      -0.89404457       2.23536145
O       10.53280004       3.50740000       0.99772394      -1.58310081       1.48793018      -0.22883755
O       12.53109452       9.91877006      11.56679999       0.51480925       0.64428291       0.42108739
O        2.08946996       9.94403002       1.76942006      -1.01311339       0.30372683      -1.33791651
O        8.27400002       5.67690996       0.32344998       1.73845793       0.93993013       1.02206593
O       12.33057747       4.68010001       5.20420994       1.41277592      -0.42753142      -0.45357886
O        3.72117994       0.50745501      11.66119997      -1.78566034       1.59091895      -0.22528547
96
Lattice="13.07807377 0.0 0.0 0.0 13.07807377 0.0 0.0 0.0 13.07807377" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2676.20219979 stress="0.06549048977983939 0.0065108831414549635 0.005568517274671745 0.0065108831414549635 0.05365993112986012 -0.010255364905896397 0.005568517274671745 -0.010255364905896397 0.04643852211677461" free_energy=-2676.20219979 pbc="T T T" config_type=wetmd 
Hf       8.02518995      10.02369997       9.68397007      -1.15675747       1.42173058      -0.34686383
Hf       8.82850004       1.48070004       3.06872999      -1.36591283      -0.91104937      -1.86066606
Hf       8.71372007       8.71571003       6.24410003      -0.89426698       3.35430178      -1.36531991
Hf       3.70583006       9.20405001       1.18885000      -1.25361203      -3.37372519      -4.27395130
Hf      11.82400001      13.01509147       3.52828997       0.44221749       0.87543461       1.38518417
Hf       7.28758005       4.57500995      12.02419995      -0.59064541       0.67671700      -0.78695486
Hf       2.93302994       1.09946006       5.57422998       3.57306318      -0.33742969       1.01875508
Hf       8.86230006       5.03188004       8.40717002      -2.75595977      -3.18987665      -2.19327224
Hf       2.17744998       2.05299000       2.60585995       2.22475442       0.58210795       7.09691173
Hf      10.83439996       5.91187001       0.89264301       2.67930410      -3.35835875      -0.21280983
Hf       6.11068995       2.71364002       7.62527998      -2.56514859      -4.58347138       2.42984809
Hf       7.44125004       9.54249003      13.01343487       0.13910586       1.01323557      -0.40890434
Hf       5.32809998       7.66336006      11.42330000       0.53810943      -1.05594792      -4.42171746
Hf       4.46798004      11.95180000      11.85260006       0.45740503       2.87056039       1.45210283
Hf       8.08966996      11.25809999       3.16241006       4.31391103       1.41768185       5.71763634
Hf       3.71554994       4.90861998       1.20889006      -0.29407871      -1.07227413      -2.17944730
Hf       0.44231903       3.54622995      10.47120001      -1.65198523       0.37805031      -1.07176867
Hf      11.31509999       1.66822000       0.02237227      -4.63699838       5.55406469      -4.66230956
Hf      13.05987131      12.59891080       7.05389999       0.67467179       1.57170302      -2.35978988
Hf       5.94565002       1.23423000       4.61559998      -3.79884228       1.33589054       3.08641399
Hf       3.16255994       0.78000195       9.46503997      -0.85540891       3.41433455       0.80911244
Hf       0.53176403      10.47760003      10.08319998      -1.44974257       1.51358775      -0.84362547
Hf       5.19980996       8.86189006       4.63657996      -0.07557350      -0.96189354      -0.01803032
Hf      11.73429999       3.20972994       6.71129996      -1.13291523      -0.83387345       2.28268479
Hf       2.93860002       2.21877002      12.66000581       4.05223991      -0.79527017      -1.73813811
Hf       2.65405004       8.15673994       6.10925999      -5.03274060      -0.58841614       1.14854868
Hf       6.45427004       2.36970996       1.03895998       0.06277139      -0.99105169      -0.99525100
Hf       1.89218999      11.66169994       1.80358996       0.30752515       1.93635590       0.84011444
Hf       1.95970005       7.04299000       9.53315006      -0.49132873      -1.42265292       5.09189018
Hf       7.90523001       1.03712002      10.85769998       0.05832433      -1.64967186       0.73478934
Hf      12.98715997       6.22657999       4.27335006       4.67502498       0.87941456       6.19447635
Hf      10.72259995       8.91191003      12.19484671      -1.52166973       4.32393364      -2.38150535
O        4.67755997      13.05278339       5.47089999      -0.22703294      -0.22832267      -1.15865751
O        3.14258998      12.12090001      10.34870005      -0.18306090      -3.09044449       0.30705881
O        8.45363994       1.75225002       0.89594104      -0.68446599       0.69867682       3.96220428
O        6.37671000       8.79231994      10.06349995      -0.67847962      -1.12620549       1.23522984
O        2.48499998       4.03270997       2.39111994      -0.68163698       0.88030319       0.53451989
O        3.82719994       7.44662996       4.91105001       1.96414610      -1.50928904      -2.01364195
O       12.12590002       3.73099999       8.57166995       2.03188182      -0.89204198      -1.18178122
O        6.75357000       4.43371000       7.87755995       3.93639552       2.88952350       0.46098441
O        9.59440998       1.40344001      11.75419998       0.53352515      -0.74740052      -0.25679761
O       12.63698578      11.45619998       8.46548999       1.44673643      -2.93012235       4.17307445
O       12.38929583      11.96680002       5.40891999      -0.31705385       0.74417445      -1.28160158
O        9.05887999       9.92487995       4.67345999      -1.04324807       2.31067821      -2.06174222
O        3.00580000       6.99709001       0.90494503       2.77904790       0.45197625       0.78895431
O       11.95839998       6.33202000       2.90971997      -4.65449163       0.01408684      -6.04760296
O        8.32307996      11.87309994      10.09919995      -1.24275025      -0.34534246       1.08891346
O        3.16142005      12.68658974       2.65890998      -1.62503152      -0.07117129      -1.44259842
O        4.23774003       2.61753004       1.25281996      -0.82021815      -2.39042025      -0.75382346
O        2.17479997       2.77178997      10.66270002      -1.34171038      -2.25287103      -0.92356067
O        6.29944003       7.98510997       0.06348136       0.28235628       1.14541028       0.06977425
O        7.00603005       2.75356005       3.00396999      -0.17266286      -2.86515752       0.21832258
O        0.51919704       8.09692999       5.21375995       2.77097487      -2.69385756      -0.24999772
O        1.02509002       1.24921002       4.34898998       0.96636111       0.67888893      -0.58259746
O        1.65584997       1.74552004       0.90169199      -2.61985258      -2.37538825      -3.97736561
O       12.25273079       2.05314995      11.34210007       2.95503108       1.86677935       0.65084977
O        9.83292004       3.92228996       7.02621004       1.31821469       0.51703644       1.21411908
O        8.70288004       9.85480005       7.90180997      -0.78618768      -0.87272708      -0.30482003
O       11.80149997       0.98447999       1.66684994       0.58593843      -1.85055796       2.69622940
O        6.91687002       1.81533002       6.22200005       0.68516752      -0.42913471      -2.84225606
O        9.51602000      12.57532371       2.85168994       0.96291630      -0.87352185      -0.52341329
O        7.57414001       1.40883994       8.94656000      -1.46882452       1.81762641       1.46036259
O        8.75745995       9.02850996      11.25079994       1.58025986       0.02424026       1.68483225
O        3.62333003       1.76201006       3.92232998       1.22662628       0.91165962      -1.54522463
O        7.15869001       8.24003995       5.05275997      -4.41062175       0.61780758       0.44576287
O        0.23815002      12.03939994       2.89380997       0.24209720      -0.48671929      -1.82225156
O        5.82057002       4.26337005       0.77221501       1.95038580       1.96530710      -1.28038386
O        4.32169996       2.29892998       6.22670999       0.01891435       1.34532379       0.35802625
O        1.24166999       8.85860995       9.57815995      -0.89531064       1.06501114      -0.14337434
O        5.60548998      10.44300002      11.98060001       2.45819154      -2.36731375       1.39806185
O        4.62805004       9.43485996       2.68468006       5.40322767      -1.01080298       5.07694616
O        9.75962999       7.41573995       6.93582996       0.48825507      -3.39177337       1.16544953
O       11.34599995       7.27118996      12.54469578       0.92208688      -4.25042496       1.76638714
O        5.94392999       5.73091001      11.14340005       1.02606640       1.12530541       1.29183809
O        6.85577005       2.75369005      11.91249999       0.52736244       0.35865877       0.07199478
O        4.33482001       1.91898003       8.70517995       2.99805547       0.71798271      -0.06098765
O        2.15414995       6.91840996       7.74930001       1.95612880       0.92875200      -5.08198137
O        1.14280001       5.50599997      10.50370007      -1.54318867      -1.71893131      -0.78536870
O        2.98868002       4.05917005      12.65374573       0.09413835       3.62544466       1.09544377
O        8.52212995       4.22315000      10.09660003       0.37229624       2.33520282       0.21653788
O       10.33820005       1.62769994       4.18676000       1.19662536       0.01847343      -0.43175046
O        2.32042994       0.33225500       7.77655995      -2.65078409      -0.38763181      -2.20033690
O        3.97488997       9.57060004       6.05920994       0.79363027       0.33140195      -0.46946559
O        7.38981999       0.10118597       4.03496999       0.76703959      -1.72838362      -1.97231846
O        7.35506004      10.30910003       1.78633004      -0.93144018      -1.26631119      -2.88001957
O       11.87270001       0.93922096       7.01591001      -0.01446085       4.66865281       0.22061613
O        3.13687003      10.95199996      13.04919686       0.01535536       0.55479243       0.97754836
O        3.44075005       7.43468000      10.68139996       2.27488907       0.69536462       0.58436298
O        6.47202000       0.11877598      12.69132073      -0.80615620      -0.04143574      -0.95918211
O        9.83672001       9.54505006       0.58264898      -1.56449054      -0.01441327       0.51822280
O       10.97669999       3.68816001       0.44878496       1.13424866       1.03367847       0.33746769
O       12.43355975       9.96227998      11.51050001      -0.14024851       0.33609268      -1.00184413
O        2.50515002       9.95320994       2.28976003      -4.21662659      -0.07771846       1.23288111
O        9.12484998       5.86623996       0.54139106      -3.07505965      -0.20240018      -0.83557499
O       13.03862141       4.45170007       5.05611999      -2.13485232       0.15001198       1.82260118
O        4.25026007       0.99493199      11.53320002      -2.40946711      -0.33023035       0.77860123
96
Lattice="13.13601457 0.0 0.0 0.0 13.13601457 0.0 0.0 0.0 13.13601457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2675.69202144 stress="0.046853305631508566 0.005532874918355569 0.011391717762606364 0.005532874918355569 0.049170074826496935 -0.008598834398869791 0.011391717762606364 -0.008598834398869791 0.05936689963838474" free_energy=-2675.69202144 pbc="T T T" config_type=wetmd 
Hf       7.81701003      10.66569994       9.53475003      -1.25681552       1.65258958       3.56867211
Hf       9.08309996       0.93505094       3.25751999      -0.39158565       1.27799567      -0.98595470
Hf       8.42029003       8.78667003       6.16840000      -0.65842355      -0.83290977       0.20346611
Hf       4.04865000       9.17134994       1.11361995       0.67850773      -4.18710832       2.55002498
Hf      12.19589996       0.25851401       3.15736997      -4.14807816       1.19643726       1.38851831
Hf       7.45704999       4.89429000      12.00289998      -0.16012296      -1.63874833       2.28411507
Hf       3.24313001       1.16404005       5.63463000      -2.62329690      -2.63072797      -2.55990615
Hf       8.57654004       4.82232999       8.24706002      -1.25094669       2.06503291      -1.86009294
Hf       2.80921001       2.31624994       2.69070004       1.37925523       0.65105990       2.77230901
Hf      10.80800002       5.33983997       0.58532597       3.11900223       4.98860694       3.95376416
Hf       6.11665001       2.25914006       7.86093003       2.87605190      -0.57933257      -0.92018594
Hf       7.45119002      10.03510004      12.94629755       2.74760257       1.93705611      -1.83426772
Hf       5.43764995       8.01140005      11.42810004       0.00036596      -2.52747381       1.26353439
Hf       4.20132005      11.80720003      11.88310006       0.47544314       3.81221730      -3.73938731
Hf       8.53727005      11.06150001       2.97031995       2.13881340       0.47217147       3.59959611
Hf       4.06921995       5.03081996       0.71997800       2.47356338       0.67187657       0.87663875
Hf       0.79468002       3.40279000      10.45719999      -4.86070651       1.12999934      -2.02578874
Hf      11.10440000       2.36441996      13.02548657      -1.28428186      -7.70479545      -0.20850432
Hf      13.01259961      12.56761055       6.78268996       2.39541828      -0.87945088       3.68999587
Hf       6.01696001       0.90662894       4.63784006      -0.74967944      -0.91667148       3.62848070
Hf       3.33426006       0.75378603       9.40647002      -2.50781660       0.45464759       0.40759806
Hf       0.02597699      10.45060006      10.38450003      -0.53750825       2.25260671       2.84141152
Hf       4.92289000       8.41052997       4.79136998       1.87368262      -2.58228061      -1.58775229
Hf      11.44179998       2.53673006       7.18953006       0.26290645       1.99479057       2.32861201
Hf       2.97250000       2.05870996      12.60484852       8.80135652       2.57665647      -4.04471864
Hf       2.36141996       8.16678006       6.17930000      -6.12835514      -8.38063733       1.04446251
Hf       6.44946001       2.40210995       1.09132998       1.88385448       3.06898022       3.19825398
Hf       1.68504000      11.88850001       1.60256002       2.99392851       2.10078254       1.62185341
Hf       1.86388999       7.40530999       9.95936001      -2.12072766      -3.04016792      -0.01240859
Hf       7.95237994       1.12404995      11.15709998      -2.37929100       1.90603087       0.21317526
Hf      12.77664159       6.05582002       4.30270998      -2.36176014      -1.57061814       0.72250804
Hf      10.41920000       9.00867997      12.37181760       0.60199495      -0.92572016      -3.23593097
O        4.42348000      12.69478556       5.03658995       0.00269430       3.01670074       0.10419565
O        3.62360995      12.02580000       9.92864998       0.29690627      -3.07501836       2.48012630
O        8.80867995       2.04186999       1.68185005       0.29524418      -0.83825772       0.50869398
O        6.29035003       9.76899999      10.22289999      -1.79084212      -2.44847121       1.63488953
O        2.88291002       4.48439998       2.02172000      -1.80099168      -0.16469546       2.19099233
O        3.71789001       6.79667995       4.83570994      -0.41655370       3.95122769       2.81392738
O       12.91425960       3.13911997       8.50903997      -1.44106717      -1.35359454      -0.60935360
O        6.95448998       3.96289994       7.61034006       0.47662668       1.54397903       0.39710895
O        9.68340007       1.56536001      11.81069999       0.83860607       0.30447863       0.28543087
O       12.86612057      11.06269999       8.72176997      -0.41036175       1.89093558      -2.47351885
O       13.03237260      12.30119996       5.01975996      -0.60003810       0.57218722      -1.85583397
O        9.24975001       9.36721002       4.53368998      -0.62419160       1.81834083      -0.58397424
O        4.35152998       7.26410007       0.05395999      -0.87074783       3.11283935       1.00719118
O       12.15250001       5.95819999       2.26290997      -0.78883350       0.37852980       2.63576462
O        7.13495005      12.42269995      10.91170005       1.14048784      -1.61223115      -0.62241241
O        2.66396996       0.28849906       2.79571998      -1.83940484      -3.11410323      -3.07018724
O        4.25846998       2.65865999       1.26218999      -0.72358611      -1.63932012      -1.13886316
O        2.17868000       2.11417994      10.47309996      -0.18232701      -0.68010321       0.83040017
O        7.40114995       8.21042998      12.73856855      -2.31464007       0.02314147      -0.39156609
O        6.75297997       1.76922005       3.16099997       1.33342277       0.93913879      -1.06906762
O        0.20129799       7.61857003       5.44384003       2.81267728      -0.98866302      -0.94310177
O        1.61369003       2.02698005       4.47580994       0.68473333      -0.09151170      -0.34790481
O        1.84095005       1.03513003       0.24947801      -4.47951177      -3.28723867       3.72434843
O       12.30308458       2.52294999      11.49530454       2.39569553       1.60844016      -0.11338223
O        9.89874007       3.46212997       8.11588996       3.28503997      -2.03055260      -1.96736677
O        8.11141005      10.39360001       7.74704998       0.25861406      -1.84719090      -2.80131803
O       11.31279998       0.70296804       1.42216996       1.74170079       2.03067050       0.22656630
O        7.13218006       1.32885001       6.44078998      -0.88421550      -0.45618342      -1.09676242
O       10.17069997      12.12813454       3.15616999      -1.41560078       0.78749200      -0.77275464
O        7.64483996       1.96722997       9.45263996      -1.20555803      -0.64546102      -0.05858723
O        8.87716995       9.78502001      10.91070001       1.52997013      -0.28825546       2.32947100
O        4.20592001       2.31511998       4.01469997      -0.46660052      -1.54169015      -0.37119387
O        6.98844001       8.00387995       4.90196997      -2.66374713       1.70660481       2.40705054
O       13.12702520      11.95139459       2.44663000       2.05789340      -1.87870045      -2.23326069
O        6.01698996       4.47714995       0.66515904       0.78193237       0.58058982      -0.90256829
O        4.77082999       1.94320998       6.29326005       1.04585889       0.95723435       1.71283927
O        0.24305003       8.71725000       9.98249004       2.42408355      -3.56341446       0.22620480
O        5.16382000      10.08989995      12.90380963       0.73549343       1.00967910      -1.26263332
O        4.74205003       8.80519996       2.99014995       0.06857483       0.85898655      -2.93809591
O        8.94927997       7.33271998       7.37285996      -0.62640497      -0.83843076      -1.06097014
O       10.61350004       7.11599006      12.96401659       1.45153299       1.73409898      -1.79225891
O        5.97580002       6.11366000      11.69400003       0.62775856       1.26812229      -1.97450147
O        7.18505003       2.69262000      12.31291860       1.15121013       2.58350046      -2.09751831
O        4.32857006       2.18434005       8.87325003       2.05012731       0.35765911      -1.18504299
O        2.41056994       7.55721999       8.19920001      -0.51512145       0.72971943      -3.02805572
O        1.20062004       5.30378003      10.72689997       0.35133687       0.82869107      -1.50331150
O        3.29454004       4.02621999      12.56501054      -2.59045882      -0.84899912      -3.54856944
O        8.34234999       5.35578998       9.99276004      -0.94911916      -0.94036889       3.37796728
O       10.71890001       1.37608002       4.35146995      -0.02650272      -0.27819330      -1.27316139
O        2.01264997       0.17020899       7.36541000      -0.57162154       1.02400289      -0.33205588
O        3.27410001       9.43731995       5.46702996       3.45465591       3.85106035      -0.86001451
O        7.54970999      12.59135954       3.98897006       1.48368515      -1.11093177      -1.17919289
O        7.76920006      11.46750007       1.26874998      -0.94758732      -1.99620462      -0.36061565
O       11.32939996       0.21706502       7.08703999       0.92686144       4.44104441       0.57879329
O        2.57001002      11.56519996      12.84048853       0.73390823       0.02661477      -0.56348038
O        3.61393002       7.79156005      10.41160003       2.40376818       1.25655325       2.41972479
O        5.93790997       0.91445196       0.41430596      -1.66105977      -5.85207382      -2.33927940
O        9.46669996       9.54670000       0.61714100      -2.63449398       2.02054568       2.16324662
O       11.73369996       3.71318995       0.96468198       0.57848091       0.58990789      -0.10474207
O       11.88479999      10.35770007      11.95709995       0.25398214      -0.85632074      -1.41080875
O        2.40706998       9.75990001       1.69812006      -1.31298753       2.62986266      -0.09069316
O        9.02966003       5.12861995       0.36034899      -4.08133659      -1.72915423      -2.34826360
O       11.93811460       4.77705002       5.56737006       1.38022152       0.87759177      -1.73555392
O        4.29676002       0.84573603      11.18539995      -1.50062322      -1.12773262       3.21477193
96
Lattice="13.17467424 0.0 0.0 0.0 13.17467424 0.0 0.0 0.0 13.17467424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2674.78648026 stress="0.043647348058968756 0.00046072489163611697 0.005495369271837024 0.00046072489163611697 0.04839427289937896 -0.0026159936773432666 0.005495369271837024 -0.0026159936773432666 0.053270826350832245" free_energy=-2674.79466544 pbc="T T T" config_type=wetmd 
Hf       7.68158999      10.82469995       9.57222004       0.47167532      -0.46953576       0.18011773
Hf       9.15980003       0.95573803       3.16757994      -1.18655778      -1.93828235       0.78094754
Hf       8.28266000       8.81715996       6.32538995      -2.40953532      -1.37645258       0.00703275
Hf       4.27910995       9.07145001       1.30684995       1.26327704      -1.50629372      -1.81902660
Hf      12.20914321       0.34538502       2.96544000      -3.69858148      -1.04450974       5.51671381
Hf       7.43012999       4.82770997      12.07549997       4.19690616      -0.72625862      -0.56962314
Hf       2.93881003       0.89771097       5.69333996       2.73350087      -1.01772649      -2.28757955
Hf       8.34945006       5.12839003       8.06396001       0.95395312      -1.67752326       1.32824968
Hf       3.33300998       2.43051002       2.69338996       1.72258785      -2.83037487       1.02301271
Hf      10.82789995       5.81521004       0.98747200      -4.01109986      -2.43535524      -2.96749113
Hf       6.47949003       1.87063998       7.82880999      -1.42029702       3.14300774      -0.26727820
Hf       7.54915000      10.41690005      12.80093126      -5.01484772      -2.74055219       6.23647386
Hf       5.55562996       8.11559999      11.51220004       1.38521532      -3.83681230       6.09203598
Hf       4.07591998      12.01770004      11.70660000       0.90142257       0.11227163       2.84005045
Hf       9.01722002      10.81700002       2.87861007      -3.28863178       2.83640504       1.26084101
Hf       4.29811995       4.78892004       0.18604102       3.74283018       1.07777220       2.08715782
Hf       0.57322705       3.40305999      10.36820000      -1.55522009       2.16075206      -1.35909899
Hf      11.22150006       2.14107994       0.01047123      -2.01854403       3.01387292       0.33779026
Hf      13.05288031      12.60809118       6.83708007       0.45129619       3.43082374       0.85182173
Hf       6.05773998       0.85352601       4.81473002      -1.80221742      -0.47093268      -1.07812844
Hf       3.15953997       0.59007601       9.27247999       2.40395399       1.17143878       2.85673062
Hf      12.90959228      10.48350000      10.37970004       0.66338411       1.02488519      -1.15570406
Hf       4.53848003       7.93459999       4.77800997       7.23619895       6.13595744       1.09018295
Hf      11.33080006       2.73925996       7.24168999      -1.65064910      -0.63947742      -0.30179818
Hf       3.19590997       2.05098006      12.56736919       0.44099081      -0.22049426      -4.08986249
Hf       2.03134005       7.77171003       6.32004999      -0.45429352      -4.09892851      -7.11057552
Hf       6.56153004       2.23157006       1.11291993      -1.78903263       2.61585862       4.48933538
Hf       1.53092995      12.31169118       1.43321998       5.51570336      -1.71689379      -1.48947073
Hf       2.00294994       7.37205998      10.05240002      -1.05408432      -1.05928319      -1.28284826
Hf       7.62936005       1.32340999      11.40129998       1.72246131      -0.28915323       0.39436928
Hf      12.39061618       5.92368003       4.39059997      -1.36283638       5.44878384      -4.82406527
Hf      10.27970004       9.02186001      12.48740827      -0.90914077      -0.81774026       1.87878629
O        4.46978003      12.78240121       5.04675000       0.02277392       2.04064139       0.56211505
O        4.25474998      12.04610003       9.85545999      -2.25441460      -0.67757431      -2.06207474
O        9.85347996       1.77007005       1.63732006       2.17393363       1.01514955      -5.02478810
O        6.40670996       9.44041006      10.62710000       2.37684914       3.76976669      -3.42775313
O        3.68803004       4.03765006       1.83828996       0.43666849       4.04760392       1.63657319
O        3.69075996       6.53104002       5.32447003      -4.94987283      -3.60624412       2.74881932
O       12.35775524       3.15498996       8.75959006       0.82593905       0.13245705      -0.02736152
O        6.95731003       4.01801004       7.75424002      -1.95574856      -2.28604738      -1.76578403
O        9.66780006       1.73007003      11.83809998      -0.84940707      -0.15834769       0.84821520
O       13.03754920      11.46339999       8.60723997       0.24357364      -0.38926865      -0.39732788
O        0.76915395       0.33861600       5.00933999      -1.54397350      -1.75933707       3.10516370
O        8.72948000       9.77898996       4.56175994       0.70159599      -1.32767902       0.72723884
O        3.91953001       7.12287999       0.36824005       0.76256716       1.23254787       0.33480529
O       11.13059995       6.36519999       2.83325006       1.46606677      -0.91612213       1.40412745
O        7.96730006      12.52879624      10.38079999      -1.74153438       0.35350136       0.22935800
O        2.52040003      13.15530352       2.73599000      -0.46899864       1.62261671      -1.18637118
O        4.74225996       2.39852994       0.34053806       0.62491461      -1.11135684       1.90194505
O        1.68082006       1.99471999      10.65470002       4.34542469      -3.31638616      -1.91893643
O        6.85242000       8.53862995       0.04358564       0.52671083       1.45537560      -2.26561783
O        7.46927998       1.86130994       3.06450999      -0.50518854       0.93805300       0.80591173
O        0.56700504       7.22009999       4.71772002       1.73486182       0.76479914       2.92377596
O        2.97761998       2.49503996       4.71980004      -2.18266953       0.49824478      -2.86486934
O        2.31804006       2.66362007       0.90505704      -3.39498057      -2.75457947       0.87917104
O       12.85309125       2.67215001      11.77649995      -2.42146914      -0.13990314       1.51861330
O        9.50616999       3.29032997       7.59355998       2.87577211       1.26098047      -0.21216562
O        8.61512000      10.14789994       7.92174994      -1.51377923      -0.63182523       0.12130628
O       12.54045820       1.32553006       1.53706000       0.66625733       1.92759699      -4.65306289
O        7.43100005       0.78964900       6.53895998      -2.27756888       0.89367765      -0.73479718
O       10.50559999      12.29895918       2.74154998       0.36907725      -0.13556048      -0.37367284
O        7.21872996       1.63043998       9.54691004       1.12915397       0.31883624       1.02957237
O        8.70459001      10.44570002      11.18410006       2.37076184      -2.94238627       1.70216624
O        5.15968001       1.53339006       2.97328999      -1.90330384       1.01916415      -0.02173562
O        6.36040994       8.11657004       6.09404003       0.64370609       1.37445533      -1.02660393
O       13.17122142      11.97060005       2.35175998      -0.81630872      -1.66370950       0.49141275
O        6.17441002       4.32838995       1.27946995      -0.45950385       0.90329409      -2.86460336
O        4.73007997       1.97480001       6.12312998       3.11027424      -2.07026670       1.20822105
O        0.40708294       8.75815006      10.49200004       1.72484020      -0.86989497      -0.22008662
O        5.06849006      10.29039999      12.89692826       0.28575534       0.74032266      -1.69880870
O        5.14183004       8.29425002       2.98530003      -1.95022031       1.02763729      -1.58299464
O        8.95300995       7.01393004       7.03240001      -0.74606808       0.46914873      -0.02418515
O       11.15340004       7.20965998      12.89666029      -0.67970074       4.24339041      -1.18308086
O        6.05389996       5.96297995      11.77220000      -3.27202437       3.85896117      -0.30615496
O        6.64619998       3.09267006      12.18127627       2.35199661      -3.41240336      -0.68243097
O        4.73426003       1.52606007       9.24100003      -1.06591703       0.10952052      -3.80773662
O        1.50457006       7.75046995       8.02614000       0.46787265       0.06154451       5.74015822
O        1.53480001       5.48329995       9.89056997      -0.17725215       1.56913586       1.49200419
O        3.64320005       3.78289994      11.79020003      -1.21139089       1.15814308       0.57652316
O        7.98265001       4.83310000       9.93980004       1.07975489       1.50943292       1.01188874
O       10.69279999       1.60797004       4.04062002       3.04455154      -0.62185742       1.87258371
O        2.15993000       0.54675702       7.57339996      -1.20779195      -0.76126126      -0.35571315
O        3.14001998       9.09102995       5.72586994       0.90747114       1.04048868      -0.51664923
O        8.17053996      12.46697026       3.87579997      -0.06090009      -1.10235702      -0.89443445
O        7.36123000      10.84810002       1.62912001       1.65285647       0.38479741      -1.37303226
O       11.61959999       0.56623301       7.36289001       2.00114580       0.71244479      -1.27776475
O        2.22039003      12.13940004      12.39189320       0.06099759       0.98253124      -0.34989900
O        3.85870004       7.92107000      10.82910003      -5.24547925      -0.66987958      -2.91424651
O        7.00375998       0.56519194       0.48665797       1.40887748      -1.53779915      -4.17948355
O        9.28943000       9.53655000       1.05764006       3.25770556       0.06169047      -4.13603974
O       11.37089995       4.21493005       0.12134099       0.89728322      -2.33592866       1.46313734
O       11.27290000      10.33479996      11.30660003       0.56203571      -1.00658447       1.16869496
O        2.95127999      10.44419995       1.22715003      -1.54176454       0.03235435       1.53493582
O        9.05293999       5.23630998      13.15133662       0.14552091       1.40134724       1.11358210
O       12.21838221       4.43424003       5.18694000      -0.81577145      -5.75223646       4.65632556
O        4.59180004       0.76802593      11.40240007      -2.22233285      -2.23410552       2.87282187
96
Lattice="13.30100224 0.0 0.0 0.0 13.30100224 0.0 0.0 0.0 13.30100224" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2669.85471172 stress="0.03884125011069441 -0.002778772728425523 0.003560734812839431 -0.002778772728425523 0.047762903793833716 -0.002107880233774536 0.003560734812839431 -0.002107880233774536 0.04514043266583659" free_energy=-2669.85878451 pbc="T T T" config_type=wetmd 
Hf       7.87574994      10.02860002      10.35700004      -1.99376399      -0.43153374      -1.58790922
Hf       9.67425999       0.76377002       4.30926004      -1.54900246       0.53430710       2.35018609
Hf       7.40495006       8.74004002       6.61184003       0.09852904       4.09074355      -2.60841362
Hf       4.20133996       8.89812004       1.41810005       0.00517957      -1.37710075      -3.09495370
Hf      11.92939996      12.62141320       2.52581005      -0.63794458       0.77699524       1.52088206
Hf       8.05608999       5.20846006      11.46170001       1.08747755      -3.09812714       6.84704943
Hf       2.78603006       0.09866976       4.78385004       1.67537147      -0.50248444       1.56231180
Hf       8.03306994       5.64313003       8.08729001      -0.45923641      -6.47615379      -3.35643177
Hf       3.63386999       2.49995995       2.21148994      -1.68184416      -1.89566676      -0.02720241
Hf      10.77800003       6.10299995       0.72618006      -2.63906477       0.63420216       1.60416689
Hf       6.39606997       2.14957005       7.71353996       1.85745845       0.89097015       3.75277355
Hf       6.95187004      10.87460003       0.36780596       1.00960992      -2.51362354      -1.65804020
Hf       5.20120995       7.50802006      11.49230003      -1.46469770       0.69999720       2.48703325
Hf       3.75759006      12.01290006      12.08230004      -2.93660416       3.07709297      -2.66378002
Hf       8.90671994      10.85320004       3.10325005      -1.67540122       0.74768123       3.38116535
Hf       4.84476996       5.23059000       0.75994997       0.49577413      -1.72274322      -3.43600466
Hf      13.24392804       3.86832995      10.45659994       6.44167622       0.92190477      -0.27370650
Hf      11.42019996       2.21402006      13.26747480       0.44346129       2.67628380      -2.61768652
Hf      13.11375818       0.39856706       6.96329002       2.89234927      -2.75210453      -1.83706948
Hf       6.23803997       1.10035002       4.44240001       0.45651163      -1.22498171       3.90019574
Hf       3.37737001       0.82834598       9.61014996      -5.38916773      -2.61887120       4.41419889
Hf       0.24465903      10.36059995       9.37057004       0.27982785       4.21936489      -3.25948190
Hf       3.88541003       7.24403001       4.74962004       2.92967468       1.14251521       0.66603194
Hf      11.21710004       3.67339006       7.35544001      -0.84660680      -1.50821254      -1.68432091
Hf       3.65208997       2.59254995      12.35569230      -0.47720044      -1.43338436      -1.96213836
Hf       1.46869002       6.86408994       6.09714006      -4.12226504       1.19958109       2.98774517
Hf       7.00125001       2.15759002       0.93541094      -0.70652764       1.18230728      -0.70435588
Hf       2.31372996      12.08597218       1.66590996       0.98949632       1.90789847       0.53838345
Hf       1.94466997       7.10801995       9.77299000      -3.40713342       1.99389594      -6.60722056
Hf       8.90110000       0.81360901      11.13730001      -6.96334433      -0.10133907       0.55650742
Hf      11.11080002       5.84147005       4.63852994       3.58587902       3.12005694       5.23205767
Hf      10.47529995       9.58655997      12.78524218      -1.97147821      -3.36661386       2.61011688
O        4.65294995      13.10624325       5.46295997      -0.02609142       2.35273684      -2.07697761
O        3.53968001      12.15649994       9.96675994      -0.63392257      -0.45264786       2.21364714
O       10.04890001       0.03753649       2.64239001       2.36334480       0.63019517      -3.25656980
O        5.91631998       9.22929997      11.04779996       3.46497005       1.18250033      -1.44277077
O        4.16632002       4.30243995       2.22297004      -1.57183966       2.27020050       1.53876164
O        2.62072999       5.70995001       5.17827995       1.39513412       1.92730782      -0.68440956
O       12.20220006       4.10000002       8.90616994      -0.50200296       0.30937500       0.74012783
O        6.47870005       4.13864994       7.55587999       2.73948115       1.64584398       2.63771438
O       10.59310001       1.22848003      11.65840002       3.66926831       0.53372106       2.34242985
O        0.40609995      12.25520003       8.81595004      -0.31013963       0.64027562       0.40233588
O       13.16795524      11.94079999       6.36122002      -0.33687550       1.29838662      -0.43803144
O        8.14545995       9.81393993       4.86614999       0.96691218      -0.84884647      -0.11926930
O        4.38086997       7.17245001       0.21417606      -0.60446730       1.43678632      -0.05137210
O       10.90769997       6.50718003       2.98339006      -1.19562931      -1.26725309      -2.97558463
O        8.65015996      11.52749994      11.27350001      -1.23815444       1.20576250      -0.00938306
O        3.34747002      12.01270002       3.37165004      -1.14825115      -1.62069511      -1.08411677
O        5.08019996       2.44404001       0.61814599      -0.40971049      -1.73646453      -0.25319581
O        2.07753994       2.49134994      10.40830001       0.10743998      -0.09575255       0.46513180
O        5.87906002       9.07143995       0.30674904      -0.68623576       1.96639477       3.11668934
O        7.39241999       1.43629995       2.67179999       1.07004559       0.17136713      -1.14825810
O       12.70374321       7.37305998       5.28175005      -0.09907586      -3.71980393       0.05047350
O        2.41336005       0.97494897       3.12226995       0.72669477       1.92922938      -1.26911599
O        2.51977006       2.48188003       0.58359305       0.00086724       0.59896638      -0.76503179
O       12.77043324       3.05313999      12.05460004      -1.49188666      -0.54303278       1.00876909
O        9.57853999       4.98480996       6.81043995      -0.07030279      -0.56442937       1.63455065
O        7.36882999      10.12219997       8.19706997       1.05727136      -2.19306853       1.52786612
O       12.18352226       1.06903999       1.18455002      -0.62723676      -1.71288604       0.59793396
O        7.89768995       1.67697999       5.47781001       1.35380407      -0.73735652      -0.83690360
O       10.80659998      10.83220002       2.61324006       1.30244032       1.91188675      -0.36075555
O        7.91972000       1.31448006       9.58907000       0.92646886       0.25427410      -0.38008332
O        9.21147995       9.06156994      11.47059998       0.67175273      -0.50778782      -0.83824446
O        5.15653002       2.01642994       3.24186006      -0.85666438       0.30128471       0.41434567
O        5.94703997       8.02497003       5.52562006      -1.48915487      -1.13770178       0.84420409
O        0.50474603      12.08460005       1.98296994      -3.51273436      -0.41659556       1.11501519
O        6.54323998       4.57323997       0.97874999       1.91761464      -0.80761076      -0.37984229
O        5.59147998       2.30076999       6.23573996      -2.62788530      -1.35719961      -6.52870328
O        1.45739999       8.97799003       9.11353004       1.19434531      -2.31930489       0.11887523
O        5.40435004      11.74179997      12.97691720       1.01825610       0.39214335       0.44816055
O        3.63057001       7.48374001       2.84468003       1.35569121       2.37407722      -0.83817108
O        8.39200999       7.32256006       7.59038997      -0.84175450       4.10049891      -2.10651914
O       11.35739994       7.89937997       0.65469595      -0.34745094       2.90713790      -3.18364231
O        6.19090002       5.92081000      11.45409995       1.11907838       0.62042307      -0.34856036
O        9.08758005       3.44764997      11.95180005      -1.28297258       0.24121419      -0.02604724
O        4.65639997       1.37384004       8.61316003       5.61141857       2.53695263      -3.51428408
O        1.66437995       6.11687994       7.97908995       0.61155289       2.55265181      -2.01164205
O        0.94475197       5.76431001      10.39559994      -4.14499885      -5.11506142       3.53921139
O        4.44399999       4.29958994      11.98435226      -1.23014437       0.05781586       3.01387557
O        8.51727005       5.91203998       9.86974003       1.66370919       0.78894541      -2.52571592
O       11.61280006       0.48188800       4.87200004      -1.36684325      -0.63331901      -1.97975856
O        1.59162998       1.30283995       6.01230001      -1.38627744      -2.84664974       0.78782155
O        2.78994002       8.51301000       5.69299003      -0.76378137      -3.87059034      -0.68344881
O        8.44146006      12.63646129       4.10008994      -0.26289145      -2.72821940       1.34029199
O        7.26582996      11.42270001       2.07862995      -0.29018602      -0.13331070       0.42965418
O       11.64360000       1.71894997       7.35723006      -0.94697671       2.02678383       0.12433071
O        2.22748001      12.87788725      13.12836627       2.81942873       0.00728024      -0.76148250
O        3.53604006       7.38320997      10.51630002       5.19115243       0.29850126       2.24842763
O        7.40469003       0.96437799      12.71069618       1.91675986       0.38613844       0.44014969
O        8.94564998       9.68327993       0.80796606       1.12444121       1.96821048      -1.56922092
O       11.82730001       4.58398998       1.02281994      -0.90830130      -1.54433316      -1.32206382
O       12.69599924       9.85165998      10.84170000      -2.98182448      -0.37624673       3.48003268
O        2.95845999      10.61609997       0.48970805       2.51989332      -3.93354989       0.97818593
O        9.04041004       6.24724998      12.76022924       1.67888314      -0.54450821       0.75621215
O       11.99429994       4.49945000       5.83825999       0.40854098      -0.43195413      -1.47076179
O        4.33988998       0.71633798      11.36060003      -1.10099044       1.57805302       1.85262258
96
Lattice="13.37067844 0.0 0.0 0.0 13.37067844 0.0 0.0 0.0 13.37067844" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2659.15584945 stress="0.06081703648337246 -0.002072007802948962 0.014839764119219384 -0.002072007802948962 0.05111114468710141 -0.017979120320465482 0.014839764119219384 -0.017979120320465482 0.04160687224153509" free_energy=-2659.16157363 pbc="T T T" config_type=wetmd 
Hf       7.78210001       9.97107006      10.11409995       2.70975585       0.82311151       3.67783925
Hf       9.65084994       0.51325502       4.51954001       1.17823452      -0.38588216       3.29684962
Hf       7.02576004       9.34770002       6.24945002      -1.16586807      -3.93207950       4.24707517
Hf       3.84097006       8.36518005       0.88868495      -2.99928767       8.18564329       8.62631825
Hf      11.66049994      12.54148044       2.59401003      -0.39174843      -0.18550512       0.65997993
Hf       8.22989004       4.68874007      11.95740000       0.98689944       0.65137116      -0.83478642
Hf       3.13088996      13.05099047       4.57565996      -2.49626342      -0.87951964      -1.14320887
Hf       8.00714002       5.82503006       8.28059005       1.52873274       3.33690087       1.67539779
Hf       3.21901998       2.90422996       2.43538003       3.44495711      -1.61967829       3.35236647
Hf      11.16830000       5.81807998       0.94802897       1.34048370      -0.24283554      -7.32111573
Hf       6.79170003       2.59831004       7.51555994       1.02085052      -2.89915341       2.05251121
Hf       7.11813003      10.65910004       0.32802499      -0.31598763      -1.66050281      -0.83664490
Hf       5.42108996       7.31109994      11.75110006      -0.67389559      -3.42376460      -1.73159064
Hf       4.00488000      12.44245238      12.36142848       1.23134564      -0.16305251       0.65536572
Hf       8.88154001      10.97279995       3.65198007       4.11970867       1.74141016      -3.44219099
Hf       5.01446998       4.69137997       0.99885600       3.49862024       0.83330341      -0.55319769
Hf       0.66393802       3.94242998      10.89840002      -1.68662221       2.47933656      -4.68171510
Hf      11.83469996       2.01444995       0.11877000      -0.74683231       2.65992732      -0.23970354
Hf      12.86544743      12.93146850       6.24069998       1.45418899       4.11715638      -2.21018137
Hf       6.51394999       1.68434006       4.40298995      -0.01442289      -3.97168275      -2.30213184
Hf       3.13105001       0.90106500       9.95173005      -2.19939303       1.18516792      -2.19268520
Hf       0.08296653      11.32470003       9.23213003       0.37825701      -1.66763231       0.74377129
Hf       4.21608003       7.20994996       4.63732994      -2.49526249      -4.49363331      -4.90390540
Hf      11.21080004       3.86364994       7.41400001       2.37376966       1.42181757       0.95630380
Hf       3.43673995       3.14624004      12.41111539       2.70866119       0.91758300       0.71906550
Hf       1.06751002       6.84499996       5.58672994      -2.51144126      -3.85586698       3.77018549
Hf       7.07416002       2.44785006       0.36332198      -2.25127423      -7.14114890      -1.11300818
Hf       1.68070003      11.53750000       1.76186994      -1.13820676      -2.04440848       4.44195420
Hf       2.07355998       7.37940993       9.57675004      -5.39677480       2.19067537      -1.88480516
Hf       8.37764005       0.33856095      11.58550006       0.77486224       3.60451566      -3.91126308
Hf      10.87620001       6.23426000       4.58396997       3.23183384       0.14344068       0.75699456
Hf      10.74509998       9.43387003      12.24902840      -1.19329263      -2.09839112      -1.25385621
O        5.10367995      13.34771470       4.40137998       0.61747015       2.09818987       0.76617888
O        3.92683001      12.68444749      10.51089997       1.01317042      -3.29515699       1.14514260
O        9.79778995       0.05874782       2.71188004      -0.32696487      -1.92067098      -0.71053254
O        6.41571000       8.74947996      11.28160005       2.55017124       3.27143595      -1.57239176
O        4.18687005       4.90201001       2.71031995      -1.59579436      -1.56560105      -0.47499124
O        2.13081001       5.09226995       5.63376999      -1.44121963       2.41529173      -0.13263643
O       12.72979040       4.22961998       9.14071002      -0.89584872      -1.30792431      -0.60098763
O        6.56773006       4.84558000       7.66968001       0.49326864      -4.16611346       0.33282587
O        9.81961999       1.66132003      12.37059996       2.44929884      -0.81904710       1.71843737
O        1.46699006      12.79481241       9.24316003      -0.72598519       0.13870333       0.76296416
O       12.23900842      11.49929997       7.37221999       2.29026324       0.08381560       2.70097920
O        8.44296999       9.86012004       5.09783001      -2.06309280      -3.92325611       1.92497585
O        4.48514007       6.94643006       0.08901034       2.10967894      -5.57762086      -2.53632541
O       10.62630003       6.05063993       2.66123994      -1.16578710       0.14434547       3.93468992
O        7.86991996      12.03519997      10.72699995       0.71048827      -4.01146301      -0.23489440
O        2.75810997      11.26120001       3.82984004      -0.24449974       3.66356862      -0.69460692
O        5.05439001       2.74711004       0.42865205      -0.98079650      -0.41027600      -0.36622783
O        2.42693003       3.15880995      10.78089997      -1.26056672      -1.93130317      -1.32754722
O        4.94356006       9.75391006       0.19054300       1.22964681      -1.99755951       0.81510599
O        8.36127996       1.66380003       3.72600001      -2.99907744       2.09452688      -0.88780702
O       12.38041350       7.42108005       4.67478001      -1.62765375      -3.28170746       0.62115477
O        2.47902005       0.85406706       3.05656998       1.56891676       2.22889065      -0.88058546
O        2.65593004       3.78043003       0.85724006       0.35032693      -0.89737477      -1.22050212
O       13.13759449       2.69934998      12.08249995       0.19670935      -0.93117064       0.23728584
O        9.85464996       5.40999003       7.72808995       1.13201652      -2.64772141      -1.30161144
O        7.40596998       9.81791001       8.36450002      -0.93952238       0.93435962      -3.08594107
O       12.19051845       0.86810895       1.65537998       0.01941979       1.18397641      -2.88990208
O        7.81146001       0.91251297       6.11861994      -1.00288159       2.05595448       0.27514847
O       10.60459995      10.79200004       2.58142996      -2.63978938       0.26625379       2.01191156
O        8.22196003       1.02703002       9.30318997      -1.03202576       1.58477702       1.01533410
O        9.91086003       8.99393005      10.42670000      -1.57000764       1.88737789       2.82798788
O        5.46924994       2.67153001       2.68405005      -1.25921913      -1.01419388       2.32674602
O        5.05016996       8.52921996       5.41743001       4.79006199       4.77412069       3.44659735
O       13.03948045      11.41069997       1.97046001       3.47174080       0.11790303      -0.90329345
O        7.24254005       4.12218003       0.89162302      -0.19536419       5.61455147       0.99572707
O        6.34961994       2.87652003       5.80703005      -2.18600224       3.24038986      -0.04627536
O        1.08381997       9.12335996       9.88505997       0.78918639      -0.97422480      -0.86275256
O        5.93584998      11.78460003      12.68892640      -2.86182852       0.76725146      -0.05706236
O        4.64838000       7.59664000       2.77418005      -0.88973168       1.04494395      -1.32866427
O        7.24601001       7.58902005       7.28879003       1.24178601       0.34051750      -1.79139376
O       11.53919994       7.89979995       0.08762528      -1.56431674      -0.61460243      -1.06094694
O        7.08134997       6.11421002      12.13040000      -4.19303044       2.43714765       0.99372245
O        7.39207999       2.73284005      11.88080005       0.53995673       1.51362484       0.21892044
O        4.20530995       1.61555006       8.66115994       1.15676874       0.09889209      -0.05475551
O        1.22389000       7.63691998       7.32113998       1.40818613      -1.19064167       0.74094105
O        1.84594998       5.64433002      10.63319997      -2.65166200      -0.02859754       0.37157120
O        4.77598000       4.57340994      12.28329999      -1.77859285       0.55038440       0.10803406
O        8.49897000       5.64415005      10.26609997      -0.63939805      -1.29534592      -2.95989643
O       11.85249994      13.24652942       4.42891997      -0.54655145      -0.80138514       0.49681643
O        1.38892000       0.17188903       5.76346998       1.02478744      -2.32454566      -0.57095501
O        2.34335005       7.41173997       4.50617000       3.22790791       3.59620663      -2.86348394
O        9.32583000      12.07929994       5.20243003      -0.63888223       1.61703210      -1.56947739
O        7.59301000      10.64320003       2.17557999      -1.33008728       0.89309997      -0.48484094
O       12.41089999       1.37857003       6.62978993      -2.02956560       0.93680524       1.34568998
O        2.22819000      11.66389997      13.36982512       3.74786441       3.34586866      -3.96070318
O        3.60347004       7.69399004      10.46500004       5.41741821       0.09286745       2.33306304
O        7.23686995       0.34699999      13.02373541       0.15450217       1.09330759       2.08395691
O        8.98804000       9.80326003      13.13348341      -0.22443926       1.21614688      -1.10782643
O       12.36649998       3.90569003       0.81424704      -3.33208661       0.97895213       0.19895587
O       12.38418043      11.14430003      10.76519998      -0.50821923      -0.18543543      -0.04762804
O        2.22144998       9.79022000       1.64882995       1.33501995      -3.30468900      -1.03319064
O        9.78001002       5.43875998      12.93520547       1.26279095      -0.60473769       2.21683889
O       11.33530004       4.46322994       5.49010005      -0.38071330       1.55834458       1.08882965
O        3.94738996       1.33508003      11.91220002      -0.88220725      -2.48408293       0.48811594
96
Lattice="13.53504584 0.0 0.0 0.0 13.53504584 0.0 0.0 0.0 13.53504584" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2665.57364332 stress="0.04343154369288872 0.010035801478598134 0.0031635704417339104 0.010035801478598134 0.054049576910415995 -0.00016184535876607892 0.0031635704417339104 -0.00016184535876607892 0.04568382929183734" free_energy=-2665.58178962 pbc="T T T" config_type=wetmd 
Hf       7.96745996      10.50250001      10.41039997       2.90296693       0.95582047       2.94545054
Hf       8.45291996       0.18405700       4.21251002      -0.55144651       0.08579473      -0.57880651
Hf       7.88936004       8.63556999       7.17322996      -1.75416266      -1.65250661      -1.25393184
Hf       3.32982999       7.55943003       2.08910996       2.71763765      -1.45663928      -5.03086024
Hf      11.78929996      12.52394584       3.06904999      -2.47735367      -2.81775798      -0.94306483
Hf       8.52782006       5.14446005      12.77579189      -1.28891222      -0.73214275       0.79664195
Hf       2.67356001       0.10067394       4.59654001      -3.62470714      -0.58875189      -1.57432106
Hf       8.15645995       4.95557997       8.84281996       0.44933937      -2.92881792       1.19658105
Hf       3.12573002       3.38476996       2.38630005      -0.28720778      -1.13251579       5.66172335
Hf      11.31730002       6.57426006       0.91113503      -0.40948135      -1.99649442      -2.04185330
Hf       6.04912004       2.52321001       8.36101997       0.44952429       0.54768289       3.47349470
Hf       7.09748000       8.91085996      13.22197590       1.34696574       0.31175858      -1.59182701
Hf       4.55759995       7.32978997      11.62909997       1.96044605      -0.85197248      -0.63223852
Hf       5.05429999      12.26719996      12.93473881       0.29683275      -0.78952758      -3.94415632
Hf       8.31213003      10.34080006       3.17892005       5.46144287      -6.64270616      -0.66653330
Hf       5.76096000       5.64343005       0.77835596      -2.53348951      -2.96572318      -0.72528812
Hf       0.47204298       4.49389996       9.76275006      -2.20542516      -3.39450618       3.37044256
Hf      11.82089996       2.20774004      12.79294188      -0.67103913       1.69793261      -2.86339627
Hf      12.94715085       0.48105705       6.42890003       1.99343580      -0.25337038      -3.75251194
Hf       5.54405994       2.05519005       4.57804004       0.64867124      -0.40758160      -1.76042658
Hf       3.30573003       0.50221896      10.51369999       2.16025034      -3.19181417      -1.82335175
Hf       0.30993996      11.47219996       8.95271993      -0.43331370       2.19025312       3.60594626
Hf       4.79169994       7.17618994       5.05753000       0.46460074       0.39811162       0.65618157
Hf      11.51069999       3.94989994       6.99349998      -2.27391455      -0.76679797       3.52885298
Hf       3.59398996       3.54390000      12.49312586       1.21893590       3.89152879      -3.51666734
Hf       1.71278006       6.00953003       4.68194006      -1.32385031      -2.23423299       1.25828012
Hf       6.70285003       2.26178006       1.13625004       2.70897523      -0.62905824      -1.77463854
Hf       1.67361004      10.59539996       0.88331604       1.30729220       2.54727248      -2.45084924
Hf       1.54484005       8.03967998       9.48368002       1.03764198       3.85593860      -0.49621016
Hf       8.59662005       0.98741205      11.65090005       2.31108401      -2.28480678      -1.89161009
Hf      11.33310002       6.92367999       4.98825005       0.35684789      -3.00017418      -4.25111221
Hf      11.03980004       9.55659994      11.17190006      -1.23077732       1.86785870      -0.17395950
O        4.39736003       0.49125097       4.30558998       5.94099637       3.52175801       0.33903365
O        4.58852997      12.50626582      10.88379998       0.05541505       1.59596672       3.90458070
O       10.24650004      13.48376155       3.44784002       0.90947328       0.82618631       0.00846197
O        6.31554998       8.20812999      11.50970002       0.29302946       1.13642630      -2.37938529
O        4.58864001       3.53134002       4.05541997      -1.15826264       1.61005094       0.34682903
O        1.78331998       4.79380004       3.30744004       0.58076857      -0.75680752       0.38746102
O       12.98260388       3.60370000       8.18648001       2.87190604       3.63854340       2.54270854
O        6.21968003       4.52394993       8.78240994      -0.36436251      -1.64234509      -1.64545027
O       10.34379997       0.44100306      11.29250003      -1.26255057       3.26469619       1.67566357
O        1.69563995      12.58946981      10.04129995      -0.67999363       0.17705346      -1.31503932
O       12.90233388      12.82113687       7.83137996       0.20690518      -1.73250129       1.46605059
O        8.39953002       8.88533002       5.18626994       0.40927694       0.81245158       1.78433551
O        3.78400995       5.74596994       1.52487004       0.78781481      -1.10880995       0.30289157
O       11.34880000       6.75448001       2.91812002      -0.62544922       0.49667707       1.76436040
O        8.24115997      12.43912590      11.20450003      -1.24625379      -0.44073460      -1.27417758
O        3.27775999      11.99129996       5.07743003      -1.12374720      -1.63383791      -0.59400535
O        5.48041004       3.74061998      13.22750090       0.32539525       0.18958241       2.17001509
O        1.99422997       3.89070997      10.65689996       0.45032921       0.30541732      -0.61970884
O        4.62506999       7.72013000      13.47085480      -1.41549750       0.89915428       2.81936400
O        7.66344997       1.93492995       2.99830000      -0.55397515      -1.59989144       1.19364506
O       13.17248879       6.60162995       4.97325999       1.06416987       0.11878711       1.17954812
O        2.19247995       1.85225004       3.08350000       1.11525874       0.03439869      -0.36840916
O        2.76249000       3.42965000       0.59360393      -1.85750749      -0.46645044      -1.15111705
O       12.96783389       3.21078006      11.35970004      -0.79207014      -0.10349298       0.11110869
O       10.02959999       4.22958001       8.30118005       0.67420677      -0.02091724      -1.61853569
O        7.55811997      10.15830000       8.57368004      -0.23392571      -2.17735010      -2.31427334
O       12.16389995       0.63741498       0.03755312       0.61995176       0.99468842       0.71037356
O        8.25728995      13.38066578       6.01819003       0.23513586       0.98573723      -2.47354681
O       10.28880004      10.77800004       3.01623001       0.07925009       0.82757727       0.56772563
O        7.87527993       2.55322993       9.13130999      -1.66645690      -0.96760156      -0.37890598
O        9.85064002       9.38901997       9.72577001      -2.03627637       0.25853857      -1.07501774
O        5.32309003       2.25343002       2.21287997      -3.70980369       0.18906339       0.33889347
O        5.97418001       8.12577005       6.28286000      -0.75255980      -1.29323869      -0.87756932
O        0.00576065      11.08519997       1.30510001      -1.18579684       1.04848295       1.22911411
O        7.51263004       4.65102994       0.90086301      -0.74103140      -1.56633245       0.98557939
O        5.80766999       2.31691006       6.51483999       0.40373253       0.03911692      -1.77902168
O        0.80358894       9.70429003       8.53772000       3.17013734      -3.92257019      -0.57626617
O        6.20019998      10.58550002      12.77855886      -1.45170002       1.82079491       0.50216286
O        5.01294001       7.75736004       2.91633001       1.51053756      -0.26260229       4.10555438
O        8.23957001       6.58214003       7.78571001      -0.29615896       4.24425517      -1.01938502
O       11.54449998       8.23415003      12.33061584       0.98452511      -2.35902330       1.91565529
O        6.75267998       6.66584996      13.20526188       3.72660195       0.66652447      -1.31996823
O        8.85255004       2.64946005      12.92316783      -0.10100221      -0.49095377      -0.77393242
O        4.44245001       0.99136198       9.02333998      -0.01929936       2.11930662       0.97616319
O        3.47071993       5.86206003       5.90506993       0.03513855       2.86568618      -2.36074695
O        0.44216004       6.58131006       9.73507996       0.04404545      -1.83600033      -0.23503994
O        4.32169006       5.41369999      11.65640002      -0.56394957       0.35865569       0.82542885
O        8.24875002       4.91979006      10.78339999       0.81555307       1.53838801       2.46793470
O       12.66509390      12.86151178       4.66284996      -0.46865437       0.21621458       0.33185469
O        1.26149997       0.51331594       5.80191001      -2.08321058       1.28133121       2.66739674
O        2.35460002       7.36733998       3.63451998      -0.27422522       1.20371487       3.34081632
O        7.88753998      12.00989996       3.29561001      -2.36407179       5.36806565       0.72577519
O        7.96666004       9.42418997       1.36827998      -0.68330222       0.56801095       2.04822283
O       12.18979993       2.24694998       6.53009006      -1.45222913      -1.95188841      -2.03980175
O        2.81584001      11.64939997      12.97217580       1.68488962      -0.43907440       3.15318749
O        3.34140001       8.12124000      10.26309997      -2.88377997      -0.13076493      -0.64921485
O        6.42852998       0.11735900       0.13700904      -1.39315042       1.11719488      -0.39434180
O        9.01266002       9.72138006      12.04420006      -2.16592476      -0.23233149       0.12519419
O       11.86400001       4.80061006       0.35279300      -1.22275174       1.66241603       0.64457119
O       12.47292589      10.30639993       9.91398999       0.49486766       1.71424224       1.44940265
O        2.06505995       8.91696995       1.60687997      -0.56770374       0.63989240      -0.93131524
O        9.47437995       6.50816004       0.33268994       0.83021430      -0.63302759      -0.78293002
O       10.77680003       5.18199002       5.63561005       0.90524808       3.04095809      -1.37183045
O        3.87602999       1.80502004      11.96599998      -0.55594986      -3.25951258      -1.54410838
96
Lattice="13.7703176 0.0 0.0 0.0 13.7703176 0.0 0.0 0.0 13.7703176" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2651.85759001 stress="0.05136848418678411 0.006757170863343559 0.0018342690511440522 0.006757170863343559 0.04860183618277898 -0.00505559732606479 0.0018342690511440522 -0.00505559732606479 0.05655864240158061" free_energy=-2651.87367231 pbc="T T T" config_type=wetmd 
Hf       9.13991005       9.87979996      10.05520007       7.11858640       2.23158161      -5.46604467
Hf       8.06074004      13.63698058       2.40334000       3.08429389       0.58970436       3.01525612
Hf       7.75695003       8.47233001       7.06485002      -1.36467739       0.46839836       2.71593832
Hf       3.09491000       8.32859007       1.96781997       4.30707886       1.51881371      -3.00484617
Hf      11.70689995      13.36151859       2.41598005       0.80811204       0.87475142       2.49043208
Hf       8.24886998       5.42271004      13.33372555      -0.14699124      -2.92539583      -3.77924182
Hf       2.47053998       0.59692399       5.51583993       1.70949189       1.44354889       2.90907574
Hf       8.54112996       5.08082995       9.01978001      -3.00644096       2.67303200       3.60019819
Hf       2.87844997       3.41107994       3.59742001       1.77289280       4.56873915      -2.83990837
Hf      11.59340004       6.49780996      13.36881562      -1.53937892      -0.16070003       2.40394193
Hf       7.07278007       2.05732001       8.41676003      -3.51716011      -0.19995240      -1.41284853
Hf       7.02120004       8.87862998      13.07901254       0.92211498      -1.66454901      -0.95310449
Hf       3.72868006       6.74646003      12.92752762      -3.27014994       3.25763381       0.40037276
Hf       5.27623999      12.28727767      13.27629465       1.75225795       2.76503618       0.85012658
Hf       8.75668996      10.41230007       4.08943002       1.69414403       1.57113779      -3.28917462
Hf       4.36215006       3.96818994       0.58690002      -1.05199693       2.97167247       5.20826389
Hf      13.74245226       5.08780999      10.44940006       0.93509082       0.12233524      -3.13414486
Hf      11.59230006       1.78185996      13.01507159      -0.98197032       1.41415001      -3.31022539
Hf      12.61930756       0.02638654       6.11647998       0.49215918      -1.16249889       3.55304924
Hf       5.65508001       2.22444994       5.01467005       1.45440048      -0.91187371       1.08168718
Hf       4.09417004       0.14099704      10.29210007      -2.36880943       0.88115790      -1.81195768
Hf       0.83213107      11.49709994       8.60390003       1.30264463       1.70700300      -1.10364864
Hf       4.34975994       7.05196995       5.27799997       1.47732121       0.84008936       4.22950502
Hf      11.48230001       3.56051997       7.42945993       2.41953799      -2.75471574      -0.48802614
Hf       2.27838002       3.06442004      12.22740006      -2.00563331       1.56567210       2.65761665
Hf       1.04623004       6.97812001       4.60770002      -1.97351223       1.33121813      -2.11961311
Hf       6.47583005       2.09274994       0.28402203       0.02543490      -3.11727728       1.01482741
Hf       2.36858000      12.09520005       2.40119004      -1.52431728      -2.39735470       1.16513451
Hf       2.20615002       7.98448994       9.06505998       0.32097325      -0.68528011      -0.00995647
Hf       8.88033006       0.47001399      11.75570003      -0.22181340       1.76093691      -2.14723560
Hf      11.62369997       5.90214994       3.38320000      -4.47837114      -2.39517548      -1.32682065
Hf      12.06180001      10.91609994      11.66979996       0.81163812      -0.97967095      -2.84323714
O        4.75735005       1.03958999       6.12447998      -2.40948845      -0.49196491      -1.61133148
O        4.56470000      12.47637759      11.53470007      -0.06063265       0.17683975       0.22099388
O        9.99570995       0.39850597       1.80596999      -2.41796207      -2.00438313       0.27532543
O        5.46144993       7.28694995      13.25928955       4.54446976       3.20533840      -1.54074852
O        4.17603003       3.55509006       5.47245999      -0.05439217       0.53638652      -4.09662192
O        1.86703997       5.46413005       4.06270004       1.49908714      -3.45772404      -0.80026074
O       13.04772060       4.30146000       8.03382003      -0.97838901      -0.68649910       1.60307730
O        6.99778003       3.90893999       8.92692001       0.87167633       0.29605123      -1.11812634
O       10.78539994       0.38102304      11.58119995      -0.58752572       1.09796883       1.83948499
O        2.43311005      12.48861761       9.13464001       1.36790069       2.53649574       0.90360657
O       12.93617166      12.21679994       7.18234002       0.61213166       0.93234500      -0.66007891
O        8.42368995       9.04168996       5.44731002       0.63437998      -0.25382420      -0.52355887
O        3.83799999       6.48465999       1.19658001      -0.83954796      -0.93924526      -0.27647033
O       11.99179997       6.66357002       1.55935999       0.02346193      -0.68370420      -2.21973974
O       10.37400000      11.31740005      10.90109994      -2.52480416       1.11362409       1.04401964
O        3.12187999      12.87214657       4.77626000      -1.41639490      -1.33826645      -3.41990688
O        4.77032003       2.86804003      12.97830057       2.31777325      -4.08893645      -0.64546865
O        1.61358007       4.40254996      11.02900002      -1.67895623       0.15965109      -0.92290182
O        2.74503997       8.41145006      13.44618966       1.05812031      -1.79631868       2.24211902
O        6.92579996       0.03441271       0.91836699      -1.52898528      -1.43901309      -0.05989672
O       12.65928762       6.47135002       4.75172997       4.07932565       1.41989533       1.86114087
O        1.91831003       2.11688999       4.27718995      -1.34561609      -2.75694060       0.73246663
O        2.62249006       3.32282996       1.35136003      -0.34123766       0.77684279       1.50989765
O       13.04259859       2.99656005      12.29929998      -0.12564792      -0.95460488       0.00290560
O       10.28820004       4.74203002       8.21617002      -0.90512694      -0.62014571       0.53954725
O        8.28535995      10.09150000       8.20675994      -0.28562186      -2.33076776       0.55619410
O       12.15893762       0.77024106       0.54643305       1.35947143      -1.34309515       1.33162690
O        7.25179006       1.50346999       2.86626999      -0.40811394       0.65631291       1.33216065
O       11.10760003      11.83690001       3.95624006      -0.05286344       1.35851820      -1.82112509
O        8.39298999       1.64788000       9.59639002       1.84152124      -2.02842419       2.55621403
O       11.00830007       9.23214006       9.83251999      -1.05581379      -0.95303619       1.70343714
O        4.89410004       2.62675996       1.97735000       1.25359622       0.29411999       0.15780360
O        5.88891997       8.09992995       6.58134001      -1.90551343      -1.60890556      -1.55831818
O        0.04937100      12.27820000       1.64920994       2.19846018       0.70409241       2.42989370
O        6.91395006       4.03776998       0.34301503      -0.03745164      -0.11119270      -0.16881514
O        7.05654004       2.29091004       6.28284001       0.26290588       0.47404724       1.25140942
O        1.98544997       9.86516996       8.53028005      -1.40790428      -1.32191481       0.08783180
O        6.60011997      10.73219997      13.19673058      -2.40982744       0.46497215       1.18976235
O        4.53466996       7.77421003       3.72139005      -0.65074624       0.80453840      -2.97310569
O        8.08965000       6.75770005       8.24483005       0.53021224      -0.13795019      -0.63108058
O       12.14780005      10.06209996      13.29774963      -0.60613104      -0.33608360      -1.61973623
O        8.37074005       7.10927003       0.18635302      -1.31138732       4.45947990      -0.59244106
O        8.94629002       1.97515005      12.78772254       0.01688392      -0.08415829       0.64815201
O        5.38032004       1.13243002       9.18466000      -0.19038755      -1.07655951       1.02929018
O        2.47629005       7.49463003       5.72958005       1.66942177       0.27166634       1.59927848
O        1.06257995       6.40586995       8.88390993      -1.53242585       0.05826753       2.59042837
O        3.26990003       4.61389997      12.82125753      -0.34013772       3.14347265      -0.50292841
O        7.90413999       5.53359001      11.28759998       2.00769524      -0.44558459       0.62656162
O       11.93910001       1.15304006       3.59192001       1.20875157      -3.06396498       0.77211373
O        0.91339494       0.32458305       6.64108997      -1.11528848       0.47516984      -2.10805667
O        1.68136005       8.17452004       3.00716003      -4.27248759      -2.34075832       3.26103570
O        8.23365998      12.24290006       4.04268998      -1.41388953       1.01475799      -1.40910948
O        8.13081003       9.71051001       2.47692996       0.52203031       0.60027957       0.81946420
O       11.61190005       1.12656001       7.50889002       1.26212339       2.21669372      -2.73414358
O        3.30877997      12.46140003       0.88265202       3.00677065       0.61534906      -2.13193670
O        3.18849005       7.62073006      10.56770003       0.15395038      -0.37737981       0.97581921
O        6.42368007       0.32887594      12.62939997      -0.77446129       0.12415545      -2.37428332
O        7.81360993       9.68852997      11.22490000      -4.44831377      -3.64213121       6.34270371
O       12.57204756       5.78983001      11.85319994       1.14672992       0.62035392      -0.27732268
O       13.72298310      11.41089995      10.18510002      -2.23913902      -0.89537175       2.79410619
O        3.36392996      10.39700001       2.80624999      -2.08907352      -0.20289107      -2.23300819
O       10.25899994       5.15178000      13.56991059       0.38260526       0.68256202      -0.74209224
O       10.02720005       5.06353994       4.00181004       2.86593401       1.48398565      -0.72405290
O        2.97829001       1.82995004      11.15170003       2.10734481      -4.16466158      -2.58859608
96
Lattice="14.22506599 0.0 0.0 0.0 14.22506599 0.0 0.0 0.0 14.22506599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2644.11493033 stress="0.04583254582340239 0.002843163619330227 0.003986946093877243 0.002843163619330227 0.04846813111729561 -0.0009283981869971874 0.003986946093877243 -0.0009283981869971874 0.023109812900348123" free_energy=-2644.13982965 pbc="T T T" config_type=wetmd 
Hf       9.24033003      10.42340003       9.33205994       1.88001641      -5.24282404      -5.70293028
Hf       8.25560994       0.54206093       3.36895993      -3.65158811      -2.79617164       2.27032668
Hf       6.57302006       8.44813995       6.92977006       1.68750053       1.01120495      -1.87967029
Hf       1.72696995       9.32622994       1.94877999      -5.32823567      -0.31357964      -3.78924858
Hf      11.35059994      12.61940000       4.28078993      -1.38184522      -0.83887059      -5.27165760
Hf       8.65537000       5.57837997      11.71239998      -0.05339238      -0.86310148       2.29604704
Hf       2.53911994       0.14976306       5.12496993      -1.42031032       0.96353983      -0.72537481
Hf       8.07740002       4.32444993       8.48162006       0.26762844       2.18438185       2.91476532
Hf       2.39174996       3.96641000       4.22712004      -0.60192180      -2.21715270       1.40211786
Hf      11.55440004       7.21616004      13.25358303       4.46593854       4.46913383      -6.95350103
Hf       7.18453999       1.79465993       9.92569001      -0.13258354      -3.32545797       0.51522275
Hf       8.05756003       9.22897003      12.68219997      -3.32612859       1.77374914       0.70946726
Hf       4.02494999       7.00520999      13.39237600      -4.22423838       4.14155780      -3.45527430
Hf       6.05366005      12.56739999      13.69974298      -1.59713862       0.22669155       2.20835603
Hf       8.19445993      10.19300005       3.90865993       0.18283852       1.94890802      -2.58498960
Hf       3.98565993       4.38016994       0.78764802       0.47853935       0.13130073      -1.76171925
Hf       0.53330000       4.73060999       9.19102993       2.49277993       1.74956718       2.33809965
Hf      13.33730295       0.52560196       1.27199004      -5.01809237       3.37286035       1.71525189
Hf      13.67822102      13.49988905       7.21629006      -2.60148695       1.10807257      -3.58451383
Hf       5.41099006       2.41979994       6.36482000      -4.86743082      -0.19965917       2.48324871
Hf       3.98664999      14.19227167      11.00120002       5.61127268      -5.41714946      -1.31717491
Hf       1.10457993      11.91510006      10.33109998      -3.83002832      -7.07397248      -1.81218434
Hf       2.83862003       8.86076999       5.31092995       1.72009354      -1.37870614       1.83121750
Hf      12.16699994       2.92479007       7.35908995      -0.61321088       2.87857454      -0.23004094
Hf       2.04208006       2.73541006      10.66690002       0.03408393      -4.93966370       6.81081196
Hf      14.00378997       6.68333999       4.16785002       2.02215862       1.74403011      -1.58977387
Hf       7.47173995       2.19411998       0.29810802      -2.19160220       1.42027079      -2.40701480
Hf       1.84694999      12.87098594       1.22903005       2.74919556      -1.84200320      -1.07241275
Hf       2.44333005       8.03852007       9.06230006       0.88997046       1.58051804       2.50412798
Hf      10.35300004      13.79475803       9.97340003       1.07672640       1.21104669       1.00188317
Hf      10.94370003       6.13388999       2.46217997      -2.15615165      -1.54822200       2.76349812
Hf      12.57999998       9.21420001      11.11560000      -0.62749096      -0.27024878      -0.60898102
O        3.75380003       0.95013298       6.27643995       2.38828402       1.00271276       1.37149658
O        5.22969003      12.89091597      12.07229998      -0.73168383       0.95141507      -0.14472513
O        9.84413998       0.20854004       4.01150005       3.17398867      -1.52115670       1.28516798
O        5.46145007       8.03461998      13.21220004       2.14250323       0.49387867      -1.09348602
O        1.39996997       7.46254999       5.04881007      -1.48911354      -1.36112964      -0.84566797
O        0.37214295       4.58766999       4.34985007       1.91441088       2.19808714      -0.35784721
O       13.11116594       4.18829002       8.50894001      -0.16121265      -0.53205759      -0.98340364
O        8.27013003       3.41924995      10.29249998      -0.08814452       0.63485670      -1.64646718
O       11.32960004      13.98569099      11.52760001      -1.49062927      -0.76313237      -1.89062837
O        2.46461004      13.10460605      10.31699995       3.15481704       3.69083069       1.03841523
O       14.06707899      13.02300595       9.04627993       1.32157116      -0.91837595      -0.17880567
O        8.05243005       8.95191995       5.40355007      -2.34330035      -0.14455352       0.46651047
O        4.47703994       6.21745998       0.69555594       2.33029879      -2.49415287       5.15325360
O       11.56469998       6.85681994       0.71506704      -0.20026053      -1.24598906       5.79577550
O        9.82537997      12.17250007       9.03138003       0.76158379       2.28337349       0.85324523
O        2.98052004      12.81948594       4.00537004      -1.53332435       1.75687355      -0.76821002
O        5.54832994       3.03672996       0.44100194       1.26102701      -0.16671522       0.51310577
O        2.45978006       3.74620001       9.41165004       0.64008301       5.14832466      -7.32220233
O        2.63406002       8.72822993       0.49287194       1.13195455      -1.98341848      -0.96536639
O        8.41781993       1.81186998       2.01941996      -0.63119048       0.39234718      -1.15471293
O       11.92770005       6.78939995       4.01935001       1.40487829      -1.08718753      -0.42620730
O        2.16587000       2.04587004       4.47347998      -0.10716101       0.79337893      -1.13030026
O        2.91618007       4.19040998       2.47112996       0.19142684       0.03040463      -0.91622402
O        0.41085703       3.52080995      10.93409996      -2.04749112       2.25685126      -1.23786694
O       10.48030001       3.61871994       7.20648003      -2.41693097      -0.16338184       1.21278769
O        7.87166004       9.85751994       7.96749004      -0.40342033      -0.78357451       1.15350755
O       12.33220004      13.56083194       2.39425998      -0.28749916      -0.85357817       2.48547034
O        6.53685994       1.30077005       5.68555005       4.12930321      -1.85875859      -3.52040479
O       10.41630002      11.00810003       3.52062005       0.14226064       2.28393847       2.46428104
O        8.82887995       0.76413498       9.77357996      -1.07579893       0.53616664      -0.02566780
O       11.12829999       9.31616997       8.97719007      -1.58364205       1.54705288       3.56606488
O        4.68623006       3.71664999       5.22966997      -1.89213700       0.41876164      -0.78453643
O        4.63136996       8.69326998       6.05220995       2.96235569       0.09481835      -0.31013482
O        0.47330294      13.96650692       0.23070098       4.11128438      -1.39249415       0.20206274
O        8.21260002       3.54371999      13.18291603      -0.88222318      -0.56003204       0.59712495
O        6.56619003       2.87012997       8.40064999       1.10263799       1.39638307      -1.68648501
O        2.13347995      10.26110000       9.78934005      -1.86366847       0.77084080      -0.50778061
O        6.95396007      10.43389998      13.80006497       0.64266311       2.45494725      -2.02143475
O        2.66455999       9.20431999       3.46929003       2.24335512       1.20515997       0.07189267
O        6.56486995       6.66927994       7.51351001       1.18487929       0.00426651      -0.20521227
O       11.82099997       9.27260002      12.89590598      -3.29435777      -0.94540910      -0.05475729
O        8.04151003       7.38150993      12.28790006       1.09998779      -2.91420864      -0.10781401
O       12.69790003       2.29903994       1.21430996       1.31770336      -2.51253808      -0.07074278
O        5.72892000       0.36094995       9.93149000      -0.93628186       1.30304904       1.09190148
O        2.46455997       8.40617998       7.05616005      -1.27037599       0.10244211       5.83540785
O        1.29817995       6.48728999       8.70566997      -1.60971569      -1.64836724       1.03287860
O        3.03565995       4.99974995      13.40129100       0.89037346      -1.59050274       0.23530671
O        8.17369006       5.78873000       9.83052005       0.80450114      -0.79592806      -1.35415694
O       12.72330600      12.23219996       5.52932995      -0.11085753       1.77463265       2.10247148
O        0.64427102      14.22109890       6.00551005       2.29803540      -0.98018750       0.57656007
O        0.04250123       8.09107002       2.68764001       1.35273116      -1.64135125       0.72664290
O        7.51908993      12.18520006       3.82927994       1.27583026      -0.10470486      -0.33336542
O        7.39363993       9.33690998       2.33424001       1.70329410       1.14688377       2.36090056
O       12.69539998       1.20579995       6.95187994       0.52722579      -4.15534438       1.06079727
O        4.03402999      12.88913599       0.54458901      -1.05753323      -0.35454067      -0.51404827
O        3.48584005       7.39878997      10.65109995      -1.52230582       0.69187260      -2.38789069
O        7.14854005       0.11738596      13.98969094      -0.99549310       0.11671834       0.20179834
O        8.40278005       9.87017001      10.88869995      -1.08104097      -0.23726078       4.17784211
O       13.35843798       7.63521000      11.92939995      -1.62379907      -1.25585344      -0.48640672
O       13.78362492      10.62130001      11.16980006       1.72062508       1.91876322      -0.56656450
O        0.95290104      11.21990003       1.06395997       2.33904544       1.00282539       1.51065745
O       10.48379995       5.87830994      12.52360001      -2.93124886      -1.29624073      -2.50888302
O        9.36478997       5.23133004       2.87773995       2.86570124       1.74393746      -1.13422261
O        3.68277001       1.72276005      11.13810007      -0.80464546       2.46670581       1.48132337
96
Lattice="14.54381673 0.0 0.0 0.0 14.54381673 0.0 0.0 0.0 14.54381673" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2652.03164616 stress="0.03489486865816586 -0.007524014976564062 0.0029775056245783913 -0.007524014976564062 0.030052021421931866 0.0012617616146405825 0.0029775056245783913 0.0012617616146405825 0.03657066601105655" free_energy=-2652.03164616 pbc="T T T" config_type=wetmd 
Hf       9.38482999      10.30840002      10.20939997      -3.79510238      -1.30876301      -3.10014842
Hf       8.25039003       0.14245407       4.01412003      -0.84698956      -1.08240511      -1.09088846
Hf       8.00798998       7.37122998       6.13530007      -2.68620775      -2.15499488       0.25756008
Hf       2.36230997       9.55084998       2.68009993      -1.96986537      -1.92880712      -0.21787095
Hf      11.48260001      12.92540000       3.68374996       2.29683875       0.94386697      -0.49202996
Hf       9.61463000       4.52720000      12.25270005      -0.60353985      -0.32529598       1.58602485
Hf       0.95774000       1.24196007       4.58248003       0.47884108      -4.90275938      -1.81656349
Hf       8.57803997       4.63312000       8.82172002       1.43737395      -3.31144601       2.73351482
Hf       2.35717993       3.90419001       3.18130996       2.19447959       2.19337212       0.70857517
Hf      12.47010000       5.99722995      14.29712175      -0.51036742      -1.07200315      -3.87384926
Hf       6.14205000       1.60391000       8.61718000       4.04788062      -0.22517098      -1.91847387
Hf       6.94131999      10.36419999      13.64067669       9.65413798       9.29226464      -1.15210260
Hf       4.19220005       8.20453003      13.61103974       1.11823503      -1.07056444       4.05018654
Hf       4.93777994      13.93086772      13.85210975       3.02324750      -2.42114844       2.10010358
Hf       8.92242999      10.64370000       2.80627002      -1.74154250       0.82633866      -2.10207511
Hf       4.87440003       4.57328005       0.23890095      -2.28258055      -0.77712191      -1.69593254
Hf       0.73116595       4.92658004      10.38300005       0.05691677      -0.99558076      -7.05914200
Hf      13.31707677      14.52938606       0.40766900      -4.56003390       2.69256834       3.04427690
Hf      13.29528678      13.81705479       7.09724003       1.03748538      -2.23335516      -0.73034325
Hf       4.48755995       1.81647006       5.64887994      -0.62058069       1.05466516      -1.35244796
Hf       3.47729001      14.32120674      10.54949999      -2.55670483      -1.51585577      -1.24683120
Hf       0.81962203      11.79530007       9.42709999      -0.77494817      -1.92457060       1.32289315
Hf       3.67845994       7.66087998       5.56698007       1.79748223       1.20305400       2.81707463
Hf      12.62850005       2.71893003       8.23127000       0.14533436       1.77030939      -0.41625528
Hf       2.49756005       2.91465999      11.95480007      -0.86897998       3.72888266      -2.39725283
Hf       0.20034093       7.04949996       4.41290000       0.55498978      -1.64909324       0.56836960
Hf       7.86122004       2.09151007      13.95030873      -2.75481544       2.59149588       3.09816662
Hf       1.90110998      12.98902673       1.71905994      -0.81019027       9.55217792      -1.54382677
Hf       2.56872993       8.22810003       9.25145999      -2.01008943      -1.03086765       0.47631768
Hf       8.18316996      13.70459269       9.67967998      -0.35766982      -4.24244412      -1.37462414
Hf      11.31150000       5.89047993       3.24289997      -0.03374937      -3.50757131       3.34394736
Hf      12.49970001      10.54229993      11.89040005      -0.46284988      -0.54694891       2.42515023
O        2.60347002       1.00870997       5.54146004      -0.07300710       0.43077492      -0.17415197
O        3.89475995      13.75882469      12.27890001       1.05613673      -0.24980459       0.05873078
O       10.28480006      14.41963668       4.15777004      -2.64277614      -0.48820501       0.11782787
O        5.59020000       9.49431002      14.18735971      -9.65767175      -6.94174628       1.85173686
O        1.79947997       7.42069001       5.66285000      -0.45922771      -0.48540504      -0.02588734
O        1.32517993       5.56372007       3.67190999      -0.07122188       0.24184134      -0.10778259
O       14.18449879       3.64980993       8.53670004       0.90495173       1.49450543       2.55360729
O        7.10673002       3.18773993       9.21015002       1.64638311       0.43388940      -0.01177706
O        9.43478000      14.43994377      10.63489998       0.66516247       2.74695762       0.82049446
O        2.39647994      12.93650668       9.57601995      -0.02374845       0.27591165       1.41868253
O        0.25245303      12.67019994       7.76397993      -1.76353730      -0.13100513       0.99675986
O        8.53662994       7.77232997       4.38292999       0.28570065       0.04947360       1.49145515
O        4.90399000       6.54061995      14.29810869      -1.23294199       2.72561588      -1.35050980
O       11.32609996       5.90306004       1.27543993       0.20084976       0.84438603       2.05894309
O        9.30258005      12.15020003       9.29115995      -0.94415292      -1.49874929       1.28827871
O        1.15128999      14.32001968       3.18603001       1.38627405       1.20284316       1.51679197
O        6.35325007       3.41993996       0.04483815       2.41233671      -1.03980815      -0.41824192
O        2.26786999       3.71081004       9.89501995      -0.35014052       0.84227624       3.91429363
O        3.21361003       8.71428005       1.19502004       0.25918115      -0.21334216      -2.61487387
O        7.90291003       0.85377105       2.43169998       0.97320709      -0.29083128       0.58828914
O       12.58769999       6.64529995       4.53267007       2.61024296       0.72819121      -1.75646058
O        0.83737596       2.82324003       3.24167000       0.00093790      -2.11534311       1.23207598
O        3.45749995       4.10155004       1.51497005       0.08650693       0.19451697       0.77873008
O        0.88690696       4.11743000      12.09840004       0.94467468      -1.52700925       1.97293472
O       11.16209995       3.83296007       8.30121994      -1.88418683      -0.72428176       0.20475899
O        8.62376006       9.16950005       8.87820995       1.71199623       1.30401976       1.41982103
O       12.43339999      13.87947569       2.02953000      -1.21337218      -1.20439056       1.52157161
O        5.90855004       0.98485404       4.77237995       1.33568181      -0.59606764       0.14342336
O       10.62880001      11.13050002       3.43407001      -0.41162214       0.59551926      -0.94549840
O        7.09641002      14.13420278       8.02366007       0.17888979       3.80436241       1.50676918
O       11.16460004       9.84614996      10.74229996      -1.68623616      -0.28036848      -0.77824731
O        3.77272002       3.27219006       4.51220998      -1.10986712       0.63767006      -0.91038671
O        6.07581993       6.91661005       6.03840000       2.54876706       1.27157220      -0.95840795
O        0.37210893      13.84513366       0.74249995       6.25334840      -3.46684492      -0.29735181
O        9.54043995       2.73168002      13.35747673      -0.53948675       0.11482212      -0.90771681
O        5.37536005       2.61936001       7.29050002      -1.94799885      -0.89459474      -2.10407383
O        1.46205005       9.80044995       9.71649998       0.98161677       1.13002115      -2.13583146
O        6.30094004      12.65059997      13.48508679      -1.42003152      -1.84784661       0.35213804
O        3.54150998       9.14577996       4.15287997       0.15015400      -0.82189916       1.12338628
O        8.92489007       5.56975998       7.30753999      -1.45461177       3.55088170      -2.83462975
O       12.36290000      10.03910002      13.61508975       0.30689409       0.67181135      -0.59339534
O        8.06977997       5.49470995      12.31119993      -0.38819032      -0.37609397       1.40204490
O       12.45608674      14.09105666      13.50428667      -0.62401262      -1.26581942      -2.25296974
O        4.88828995       0.62568198       9.56215998      -1.48482191      -0.46972594       1.98343398
O        4.14754006       7.93898001       7.48423994      -3.66844923       0.94942272      -0.64235613
O        0.65631707       6.61717002       9.31228005       3.20825213       0.02785216       1.93059614
O        3.78335998       3.94643995      13.27038675      -0.77143005      -1.58924087      -1.30166181
O        9.63372007       4.74297003      10.40120004      -0.03828004      -0.05421863      -3.44706527
O       12.58280004      12.45090667       5.19408999      -0.95673546       2.22413192       0.88595344
O       14.20351178       0.10957006       5.78997998       1.51137286       2.91652493      -1.76417738
O        0.59719297       8.53868004       3.39356999       1.76547112       1.04298725      -1.44348103
O        7.87939006      11.93160006       3.66471996       1.23456985       0.56225857      -0.88046748
O        8.52482007      10.68990004       0.56180699      -1.36210913      -1.02723099       2.06317293
O       13.08799667       0.84415105       8.31061001      -0.84651336      -2.67659473      -0.96111650
O        3.53278006      13.15854669       0.56434896       0.65092489       0.93379131       0.15396179
O        3.26813000       7.94395007      10.93039994       0.75047795       0.14915388       1.20850286
O        6.67392000       0.68780007      14.21292177      -1.96085583      -1.54214974      -1.57295533
O        7.16634004       9.89692999      11.87349999       1.81763203       0.35834890      -0.84063016
O       13.42391666       7.35473002      13.62101767      -0.02917016      -0.41909961       0.62352518
O       13.76397568      11.43110006      10.79760006       4.16006929       2.10198506      -2.64588557
O        1.60024001      11.32580006       2.08676995      -0.07888643      -6.88294689       2.03180409
O       11.25470000       5.31431005      12.86849994       2.07878879       1.27594975       1.75342763
O       11.42759995       4.10998996       3.87547005      -0.51549937       3.44946606      -1.86622385
O        2.30302007       1.05022995      11.34610003      -0.06309586       2.21470016       0.62478807
96
Lattice="14.39683122 0.0 0.0 0.0 14.39683122 0.0 0.0 0.0 14.39683122" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2648.92706632 stress="0.028512116989442966 0.0024859598612862245 -0.0019095344547421826 0.0024859598612862245 0.02701651474503903 -0.013269319807815287 -0.0019095344547421826 -0.013269319807815287 0.04495985990859866" free_energy=-2648.93573334 pbc="T T T" config_type=wetmd 
Hf       9.33059999      10.07040002       9.86143995      -1.91987842      -0.87398074      -0.23886089
Hf       8.07727003       0.11149007       3.73541997      -6.95199320       5.46975903      -4.02827874
Hf       7.24010998       7.76335994       5.41788996      -3.88966862      -1.75289061       4.74547278
Hf       1.57807007       9.38114007       1.84926995       0.63999640      -0.73352770       1.02184148
Hf      11.04080000      12.91979120       3.81698003       5.28209772       4.47787034       1.23055632
Hf       9.35250002       4.54621006      12.46350005      -2.08642228      -0.24515628      -0.49641996
Hf       1.98218005       0.42314605       5.36065003       2.88528617      -2.95559226      -2.68311102
Hf       8.57539002       4.59000003       8.48249994      -3.26643886       2.38375780      -3.85637898
Hf       2.26811998       3.63450005       3.63072002      -3.70460469       0.00784766      -5.65736254
Hf      11.87109996       6.63138993      13.80261425       2.59119498       2.97936869      -1.93509196
Hf       6.36324003       1.57590004       8.88648006       2.76149899       0.12031010      -0.67587303
Hf       7.35746000      10.05870001      13.57841815       2.15014233       2.41198649       1.08859515
Hf       4.48959999       8.08040004      13.94513827      -6.15687720      -2.25749611       0.16084970
Hf       5.34564997      13.27705116      14.02440218      -1.16361936      -5.14988939       0.52515434
Hf       8.40370004      10.08489994       3.20858002       4.73828935      -3.37141645      -2.87160605
Hf       4.07389005       4.28043994       0.18914298       1.47126061       0.77869912       2.14364580
Hf       0.76856893       5.53105006       9.71660006      -3.33720197      -4.79761112      -0.91673711
Hf      13.96144527       0.63548203       0.95640597      -4.40288308      -1.35457817       1.93791756
Hf      13.17482128      13.63461215       7.20262999       1.55316483      -1.33994537      -4.41372570
Hf       5.33078999       2.31614004       5.10013994      -0.94297080      -4.42469338       3.33454933
Hf       3.68804000      14.03248917      10.86150000      -1.60547412      -1.13778164      -3.69607061
Hf       0.80964496      11.87050004       9.69905003      -1.71598041      -5.95915144       3.02172242
Hf       2.57975998       8.29229995       5.43489996       4.58561461       4.52374330       0.54983442
Hf      13.04775124       3.00344994       7.47824999       1.71761584       4.53750485       1.08596031
Hf       2.19598005       2.84811000      11.34239994      -4.87267778       0.13818208      -0.73311328
Hf      14.24609021       6.60373002       4.08812995       4.70074468       2.54413254      -3.04678089
Hf       7.20097004       1.95112998       0.83659799      -1.77148393       5.12228458      -5.91251351
Hf       2.23083003      12.92741116       2.07970995      -0.11672261       1.13206524      -1.96371458
Hf       2.96298002       8.66770999       9.17653993       0.32974049      -0.96802962       1.89058288
Hf       9.57878005      13.65871029       9.93554001      -0.48967432       4.08579521       1.04814793
Hf      11.06100005       6.21935003       3.03648001      -1.93481977      -1.63458493      -1.84359861
Hf      12.69960002      10.05920001      11.76250005       1.96869635       1.16601352      -0.71172017
O        3.89105994       0.87658994       5.45960996       1.76147440       1.80406579      -0.46192318
O        4.89977003      13.28843128      12.14060000      -1.07044380       0.35913244       0.68842783
O        9.45212998      13.89124316       4.57429007       3.71628613      -0.99253041       1.45369277
O        5.89061005       9.13400003       0.01925720       0.43748199       0.91746017      -0.59395921
O        0.88754996       7.49608003       5.49218005      -0.13418333      -1.03337138       0.28716062
O        0.80286996       4.98354994       3.45698007       0.32703640       0.18942884       1.94509401
O       14.11527023       4.77028997       7.92742997       0.69586528      -1.30637960       1.74842871
O        7.01860999       3.56631004       8.99896006       0.26158347      -1.77117732      -0.09041980
O       10.63889993      13.94578224      11.36540003      -0.38494201      -0.39100553      -0.62415021
O        2.38777996      12.62997118       9.89775006       5.16190413       4.06976584       1.36151883
O       14.13125921      12.26939995       8.10102998      -0.87290675       0.23902007       0.68185147
O        8.07316002       8.03909006       3.74513999       0.77639618       1.05010900       0.86181133
O        4.54754997       6.51172995       0.57670798      -0.24368103      -1.08123863      -2.09848989
O       11.86160006       6.33722999       1.27822007       1.03361049       0.92100310       2.66859389
O        9.53304003      11.94230006       9.36444003       0.04486085      -2.38218685       0.20679295
O        2.38050006      13.38430122       3.97686001      -1.28890816       1.27324676       1.01550198
O        5.98643997       3.68634995       1.06412997      -2.51476059      -2.12561045      -1.24912955
O        2.07994001       4.22370995       9.92899003       1.26373130       0.16762875      -0.09082397
O        2.29330997       8.61087001       0.11057400       3.61548837       0.27325054       1.07203433
O        8.23406001       1.44717998       2.27248006       3.16580590      -3.84365699       1.17103110
O       12.48190006       6.51272002       4.42236002      -3.07236585      -0.85134666       0.07929393
O        1.67411004       1.84010003       4.15535999      -1.38284087       2.29311139      -1.12764830
O        2.68236001       4.01527004       1.51125006       1.45267612      -0.94687856       1.29381314
O        0.23099097       2.70226003      11.21790003       3.14657060       1.48431001       0.78330929
O       11.66830000       3.89307995       6.81914995      -1.02084350      -1.30626144       0.12074972
O        8.64576994       9.78362004       8.17894002       0.92703930      -1.18145799       1.36046289
O       12.74280001      13.86877517       2.13869995      -0.13213157       0.72662823       0.39931995
O        7.00153995       1.82583003       4.07914993      -2.48575892      -1.42799618       3.21181975
O       10.57630006      11.28000004       3.47687001      -3.32077808      -4.24033276      -0.93908005
O        8.03544997       0.47543995       9.49104001      -1.47691751       1.22907129      -1.00436038
O       11.24970004       9.76944002      10.54000004      -0.06597016       0.14788599      -0.16877068
O        3.81728006       3.46766007       4.53590999       3.83842764       1.10973478       1.83184265
O        5.10011993       7.82084000       5.63503002       2.80104074      -0.47340619      -1.52589680
O        1.26798997      14.06255321       0.74795598       0.71019541       0.46886562       1.16646447
O        8.16410005       2.92578004      13.80173129       0.35605894       0.06344329       0.08196890
O        5.84802999       1.62630003       7.00068003       0.76934433       1.52151055      -0.68154296
O        1.71611006       9.98859003       9.77044996      -0.83095992       1.66499530      -0.54069928
O        7.02413995      12.14270006      13.90371729      -1.11831455      -3.16222409      -0.47609007
O        2.43184996       9.44496007       3.77369006       0.53775629      -1.80293453       0.87135058
O        8.04208000       6.27327999       7.00590996      -0.46391921       0.27624438      -1.43520964
O       12.27550003       9.33980993      13.34436124      -0.61417413      -1.23388151       0.58792527
O        8.43594995       5.83723006      11.53659995       0.80731617      -1.40709308       2.94223467
O       13.04388123       2.11270993       0.38913296       1.54248324      -0.92260080       0.19029748
O        4.99167997       0.53514404       9.70653998      -0.85347941       0.09769646       0.65830700
O        3.10280996       9.24080998       7.25702007      -1.49709437      -2.35021873      -2.36331773
O        1.64224999       7.05069995       9.93216007       2.02058193       3.15288889      -1.47863728
O        3.37670003       3.59948998      12.84643128       0.35749413       0.26046318       1.62620490
O        9.68391997       4.66113996       9.80191006       2.48495330      -0.98909320       2.79942193
O       11.76979996      12.99676127       5.63540002       1.88545811       0.57910257       0.56975642
O        0.59251296       0.00311648       6.60260995      -0.99528784      -1.40722742      -0.42001417
O        0.30549802       8.22534000       2.67877995      -1.26473776      -2.14610161       0.88628325
O        7.23473003      10.83580007       4.22600999      -2.68556003       2.08119314       1.71195859
O        8.09702003       9.69624006       1.34992996      -0.14906671       1.43896078      -2.14844133
O       13.15850002       1.04766993       7.57291995      -2.52608019       1.71886154       1.74720789
O        3.89189006      13.10610002       1.10225005       1.61532877      -0.41026103      -0.84462969
O        4.54526001       8.26599996      10.22980001      -2.20115852       0.99489242      -0.45431099
O        6.18022002       0.39157106      14.29946545       2.70118254       5.56825738       2.02036040
O        7.96899002       9.44570006      11.72200004       0.29160329       2.25415635       2.04325933
O       13.30170127       6.45603998      12.60169998      -1.11873249      -0.32167944       0.56641714
O        0.01745961      11.44669994      11.55949998      -2.38330490      -0.84796940      -1.96274876
O        1.34868003      11.30210004       1.61658994      -0.05750662      -1.29551754       0.41391607
O       10.60800002       5.26971000      13.79553619      -2.44124822      -1.31490281      -2.83731099
O       10.17959999       4.66415005       2.80593002       1.16134111       1.66176902       1.20880726
O        2.28754001       0.96558294      10.81249995       1.95372823      -0.01460707       1.17903943
96
Lattice="13.27258642 0.0 0.0 0.0 13.27258642 0.0 0.0 0.0 13.27258642" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2679.09371536 stress="0.03002473406207876 -0.005870351026158227 0.008621217592791379 -0.005870351026158227 0.03718949870223946 -0.002261487636856672 0.008621217592791379 -0.002261487636856672 0.024470869666306395" free_energy=-2679.10537535 pbc="T T T" config_type=wetmd 
Hf       2.59836004      10.62679998      12.00470004       0.64060848      -2.14583474      -1.03795760
Hf       7.25800000       2.02080995       1.50187000      -0.72112369       0.92165585      -1.91220041
Hf       4.10630995       7.31687003       0.61479403       0.66387621      -0.94425638      -1.02087295
Hf       3.35087999       3.45038006       1.79144996       0.73921643      -0.60383337       0.16591862
Hf      12.04849997       3.08822002       3.63001005      -0.44873132      -1.91394939       0.66880512
Hf       9.95291997       0.25414494       2.92773002       0.25122034      -0.02503335      -2.13855642
Hf       8.27130000       4.29343006       4.37713004      -0.14858286       4.75472095      -2.40000145
Hf       8.06652005       8.55006997       2.92272002       0.15815944       1.59370829       0.63661643
Hf       5.54698006      10.18040002      11.88620000       1.16858572       0.05000236       0.14497689
Hf       0.75194697       1.42167995       6.65401994      -3.38517475       1.23667122       3.04532726
Hf      11.29019995      12.31359998       8.08307999      -0.46735470      -0.27341888      -6.23334280
Hf       5.52071998       6.36530004       3.37149006      -0.78633525      -1.20015851       7.70317542
Hf       9.98470994      10.77350002       4.84581997      -4.14275048       0.66996973       6.10649026
Hf       7.82465994      11.72530002       0.77844702       0.45537437       0.08280884      -2.43774887
Hf       2.09309006       2.56134001      10.17370002      -0.52964853       0.18207314      -4.68348156
Hf       4.36524006       9.76157998       2.45072004       4.59123220      -1.78802759      -1.08538853
Hf       9.55886007       4.85003004       1.58300997      -4.74915045      -2.05175521       0.50733849
Hf       4.98885001       1.18730997      11.65460000      -1.28288921      -1.93157344      -0.93020758
Hf      11.99890005      10.94559994      11.68059994      -3.42439468      -1.32009368      -2.49094807
Hf       1.07849998       1.63651999      13.04801744       0.21203150      -1.09760035       4.22984563
Hf       3.70445997      12.84889639       1.08243995       3.09724878       0.95826400      -0.28744364
Hf       6.53593003      12.14139998       3.41083001      -0.90231922       3.30286234       1.61351812
Hf       0.22003997      11.99069998       0.53335995      -0.89953219       0.62241716       3.80203526
Hf       9.70025001       1.39675006       5.67053005       1.32949017      -0.31297552       3.94179148
Hf       1.61487997       5.37781006      12.44281445      -1.37470633       0.44015895      -2.19278743
Hf       0.04215944      11.17649994       4.23794998      -4.39186046       2.53227129       5.06287711
Hf       1.10943002       8.75859000       1.39306001       0.86232856       0.52336818      -0.35751206
Hf       3.53295997      12.62660048       4.20820001      -1.85942689       1.55953234       4.10353241
Hf       1.16394995       1.04951995       3.58583994      -4.76731818      -1.09024309      -2.38724495
Hf      11.45490000       9.99722002       2.03352004      -5.18129036      -1.92967647       1.87765457
Hf      11.59150000       7.18085004       0.48638402      -2.54459738      -0.46363329      -2.50005264
Hf       8.88703001       8.58336996      12.74017944      -1.46167206       1.43571276       3.01724023
O       12.56221238      13.21232091       3.89200997       3.93534576      -1.06646873      -0.14093495
O       11.54170006       9.99894996       4.32872001       2.50854944      -0.34227722      -3.08299287
O        4.96837001      12.62979639      10.91059999      -0.97862638       0.61075654       1.35301173
O       11.04719999       5.29712003       0.53614600       0.37271755       0.95312711       1.22351202
O        8.56418005       0.43132004       0.84373606      -0.66377794      -1.19473399       3.17794953
O        3.17078002       1.21302999      13.15526937       2.69225814       1.92486540      -0.83176797
O        7.42972006       3.96535004       2.74983994       0.21882657      -2.06285491      -0.61274500
O       10.20170000       4.30163000       3.46541007       0.48482312       0.79856866      -1.13144694
O        8.58682999       3.32815002       0.63824099       1.05302247       1.14704972       1.35316375
O       11.43150003      11.48700002       9.88768003       0.29622789      -0.03321428       0.93612298
O        5.11598002       9.04280001       0.50078398      -0.96086545      -1.54253302       0.86452333
O        5.67854006       0.55180194       2.12008000      -0.26556124      -1.33032714       1.49928221
O       12.90524941      11.12839995       2.25301000       4.26655375       3.92087230      -0.28342091
O        0.80819301       2.80144004       2.46930007       0.36686249      -0.12842326       0.32205411
O       12.38975144       9.78497994       0.29188700       1.03841331      -1.21145834      -1.71088109
O        4.03148999       9.31960006      10.77059996      -1.46401539       3.41299188       3.59699196
O        1.83951995       1.59278005       8.28486007       0.04248898       2.62166355       2.36700104
O        1.81905004      11.79869994       4.50107994       1.48282696      -0.17405665      -0.62855991
O       10.35659998      11.70209993       2.25580998      -0.27968625      -0.46880488      -0.09318520
O       13.21560508       6.44713005      12.88933743       2.58596047      -0.61346698       0.25648461
O        8.23625001      11.53259998       3.84577996      -0.09556088      -0.48019810      -0.87196505
O        2.18589000       7.81349995       0.04313604       0.33059584      -1.92238098      -1.32412878
O        6.09106001       8.43277999       3.44435005      -2.85005794       0.36960427      -1.12727530
O        1.76253006      10.41680005       0.71044001      -0.15988935       0.03420311      -1.01834781
O        7.20261005       9.12341000      11.82889999       0.13264703      -0.33232431      -0.21310872
O       10.02979997      10.92830005       6.98380005       1.27447436       0.92307460      -1.54465586
O        6.28849995      11.71620007      12.95817942       2.70147174      -0.08505307      -1.63638921
O        8.89538006       8.98564997       4.60947994       0.78049718       1.10715549      -1.26791411
O        0.56958906       2.36575000       4.68002997      -2.18945059       2.74225209       4.63486506
O        2.92951997       0.78872902       2.68530000       2.02196409      -1.55044925       0.03694044
O        1.06730999       4.46922002      10.28070003       3.35878547      -1.35262600       3.70069498
O        3.51561999      11.36479998       2.84491001      -3.14966175       0.97283257      -5.85701032
O        5.85771997       6.23602001       1.73163997      -0.03447878       1.04578363      -7.56864953
O       10.27689996      12.89567045       4.78198998      -1.18717332       1.72819643      -0.48352067
O        8.04887003       9.90816999       1.37555997      -0.87642060      -2.49817245       1.68616892
O        5.09739004       3.29159997       1.36457001      -0.02227725      -1.99084131      -0.96556654
O        8.72281003       7.05233995       2.03877997      -1.45920455      -5.79389591      -0.88568700
O        2.87999995       8.32877998       2.32054994       2.44612271       0.99993830       0.98020286
O       11.36560005       2.64591997       5.53772004      -1.57602082      -1.09979226      -2.96515126
O        8.11339006       1.09824003       3.73535005       1.96422956      -0.78443048      -1.41055814
O        1.95108998      12.76476147       0.28947803      -0.85202899      -0.79314458      -1.28485357
O        0.63560001      10.84980000      11.55360000       1.39038282       0.55860609       0.63157990
O       10.24639995       8.39840001       1.56919002       4.27660259       0.74632735      -1.31408732
O        1.43609000       3.57583002       0.15705199       1.86274887       2.87028477      -1.89795897
O       12.02469997      12.50377544      12.68277139      -0.33672899       0.09045366      -0.61506832
O        4.07487993      10.99930002      13.15496940      -2.29970288       2.30442873       0.75715140
O        8.38654002       3.06051004       5.63493005       0.83612183      -4.47702623       3.35146425
O       13.18595094       0.82767902       1.27179994       2.43140234      -2.54923764      -2.76166256
O        0.73954599       1.48203001      11.19200006       1.50818452       0.59064993      -0.13165679
O        4.02887994       6.08818994      12.47943948      -2.53843445      -1.08883488       0.50988525
O       13.15252645       8.80214996       2.88075993      -0.21871314      -1.29765329      -1.22577028
O       12.65619543      11.36969995       6.32840995       0.56386877       1.02876445      -1.08317353
O       10.38820002       7.42844006      12.24014643       0.89124724       0.36979843       0.58282884
O        4.98797004      11.30219996       4.41893006       2.17200278       1.13830015       1.62252145
O        4.19223004       2.38727999      10.27829995      -3.06315601       0.25273731       1.23424380
O        9.62249004      10.22829999      13.02720337       1.95759912       2.56127094      -2.60943971
O        3.96303994       4.76322998       2.93228000      -0.97186955       2.55665119       1.50528951
O        9.90038999       0.26515694       7.39340003      -1.12558805       1.95203363      -1.48213506
O        2.10263000       0.66827605       5.62087996       3.11947813      -1.91275921      -3.49020173
O       11.12780003       1.91563001       2.39392996      -0.77535647      -0.11274583       2.50257434
O       12.32182447       1.00857999       7.54675003       1.75283371      -2.64972234      -0.06585886
O        7.01574000       5.89754994       4.54919997      -0.18332314      -0.34608959      -0.34586403
O        6.33355003       1.40812002      12.91518142       0.74787012       1.00304002       1.09205809
O        5.86800994      11.33600006       1.84262999       0.01110922      -1.82441939       1.65363121
96
Lattice="13.15869819 0.0 0.0 0.0 13.15869819 0.0 0.0 0.0 13.15869819" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2677.97441023 stress="0.04628014357928647 -0.0014426181545739356 0.0084950805381269 -0.0014426181545739356 0.05484017754929407 0.003584790275576589 0.0084950805381269 0.003584790275576589 0.04369009822091145" free_energy=-2677.97441023 pbc="T T T" config_type=wetmd 
Hf       2.15018997      10.99409997      11.09359999      -3.24393206      -0.53536480       1.63731975
Hf       7.70783997       1.81373996       0.85096999      -0.21971478       4.28890912      -1.16841338
Hf       4.33307997       7.56405001       0.36623605      -3.53832381       1.07721913       0.69663555
Hf       2.91616003       3.90969004       1.47227003      -2.21071166      -0.03356413      -3.56352230
Hf      11.66169994       4.31882002       3.79888998      -0.84509720      -3.37560617      -1.72638604
Hf      10.45139999       0.34238196       3.28952006      -0.17736660      -1.84512758      -2.22641955
Hf       8.73508006       4.80616004       4.76454000      -1.67717322      -0.95467804      -2.90177932
Hf       7.29006999       8.45830001       3.94210004       2.82999217      -4.38721397      -0.46850942
Hf       5.45065005      10.20000004      11.23430003       0.82310724       0.44447932       0.11584545
Hf      12.74301412       1.16128999       6.80141002       1.52560369       5.32767660      -0.11873524
Hf      10.75790002      12.27016315       8.18193997      -0.67798855      -0.29371297      -0.79114770
Hf       6.13251997       5.14621001       2.54258998       3.45120911      -0.02243468       0.27027822
Hf       9.98052006      10.27449998       5.22552999      -7.33267396       2.34549146       0.74198527
Hf       8.82720003      11.52570006       0.91072298      -2.09887515      -0.80200921      -2.34032748
Hf       1.50915004       2.75661003       9.83279998      -5.48185658       3.65522423      -6.63301370
Hf       5.80720998      10.17909994       1.81375996       2.23374456      -2.54080532      -1.99026411
Hf       9.39224006       4.65833996       1.17367995       2.09161509      -0.23634622       0.88551719
Hf       4.83933996       0.45643695      11.85040002      -0.02661368       0.59148489       0.77191313
Hf      11.71399998      10.35439999      11.25869994       0.45240573       4.59673571       1.15172201
Hf       1.62657997       1.62696000      12.45077220      -1.24163203      -1.99437626       1.35331346
Hf       4.86499995       0.01952764       1.78581996      -2.08844343       2.05250254      -1.14018380
Hf       6.67156999      12.66931120       4.45480003       0.78743611      -3.17231425      -1.28134305
Hf      13.14880864      11.86239996       0.78313703       0.79201516       1.15259668      -2.54283476
Hf       9.48193001       1.35012994       6.06350997       3.26081183       3.00599257      -2.68395312
Hf       1.55258006       5.66821004      12.15046821      -3.18964253      -1.56949135      -1.80612635
Hf      12.80923514      11.36760001       5.48882001       2.24988524       2.53989729       1.25565859
Hf       1.42666000       9.36412005       2.05092996      -3.13919127      -0.44866275      -0.43373942
Hf       3.36547997      11.73870004       4.55880993      -0.95918316       3.72675935      -3.37950583
Hf       0.82519499       1.48526003       3.24137002       0.80219157      -0.43530822       1.77606581
Hf      11.34040006       8.58861994       2.45674001       0.97953856       0.33614490       1.99223549
Hf      11.60540006       7.50005005      12.72795123      -1.80419831      -4.82012251      -0.74168826
Hf       8.16972002       8.18057002      12.93199816      -0.39892864       2.70743932      -1.15853148
O       10.78640005      12.50154714       5.42489005       1.24057975      -0.27722361      -2.58182045
O       11.63460000       9.95346998       4.84605997       6.59715655      -1.59427689      -4.07362692
O        5.22089997      12.12630002      10.57230000      -0.42673758       0.21737890       1.61123386
O        9.43763993       7.07149993      12.10917819       2.57796941      -0.91971838       0.70626214
O        9.42973998       0.36195105       1.35917996      -1.41399078       0.39858718       1.45682074
O        3.82262998       1.62943002       0.04472326      -0.43600140      -1.80918683       0.41007989
O        9.22186005       3.64192000       3.19156000       1.00738411       0.59944823       0.34878268
O       11.30259999       4.41600003       1.85884995       0.17293229       0.23638009       2.97129989
O        9.01583997       3.25590999      13.02209617      -1.65837659      -1.53753568       2.91999133
O       10.77700000      11.31420004       9.92389002      -1.25829548       1.59271352      -3.35097909
O        5.10889997       9.50829004      13.15821816      -0.62057870      -2.42674717      -0.32399946
O        6.49418995       0.67307702       2.84966005      -1.82779916       1.63386857      -2.41569331
O        0.77411398      11.15700005       2.55519996       0.40852062      -1.13536981       0.17244039
O        1.80756997       2.20392996       1.70683001       0.98919934       2.40008500      -0.70075382
O       12.80869998       9.08221994       1.18618006      -3.21259529      -0.51938066      -3.50691328
O        3.71825006       9.76256004      10.09329997       0.70146874       1.89213053       3.68947268
O        0.64982599       2.04945001       8.08123001       1.04624504      -0.62897881      -0.44132552
O        1.76043999      10.97560002       5.24097001      -2.02354230      -0.40237332       0.87532825
O       10.31810001      11.20650004       2.47992997       0.32900493       0.27745224       0.99985673
O       12.34572816       5.62702003      12.79341115       1.37605880       4.68265322      -0.96258084
O        7.36565000      10.94219996       4.93278000       0.64623498      -2.53860351      -0.09802349
O        2.52555000       7.26779995      12.07344824       3.07580601       1.18146269       0.46399491
O        5.67034004       8.95496994       3.51364006      -5.75745675       3.55157254      -2.51033857
O        1.35993001      10.56289996      12.97854614       0.11949562      -0.71090417       1.38980702
O        6.97557000       8.92022005      11.39919997      -0.94916468      -0.66276237       0.22404054
O       10.83689998      10.36719998       6.97704996      -1.23868106       2.27055419       1.73708358
O        7.27806005      11.49589995      12.72695617       1.38277536       0.18241910       1.21455754
O        9.18199998       8.57463000       4.15697000       4.17515934       2.30322251       1.18311699
O        0.26975094       3.23709002       3.94110998      -1.13053464       1.98566189      -0.26183082
O        2.54203995       0.11491702       3.32729000       3.23986649      -1.91286717       0.86038245
O        0.97546206       4.58208004       9.96147995       2.03683921       1.77368830       2.36576754
O        4.83305997      11.53600003       2.73807995      -3.63026496       0.48238057       4.47822060
O        5.85080001       6.67674004       1.53198999      -3.41543040       2.79418007      -3.83399331
O        8.53727996      12.97014615       4.26612996       4.57736703       4.28676337       0.81167657
O        7.59613999       8.81765997       1.69889005      -0.92976940       0.74914480       1.37405087
O        6.50188002       3.57604006       1.25526993       2.04614754      -2.17222606       1.11126222
O        8.06369999       5.55535999       2.20125006       1.27948155       0.47560621      -0.52994480
O        3.27678994       8.72755000       1.53227001       0.13018549      -0.94549238       0.52885936
O       10.36110000       5.76195998       4.78811999       1.57394317      -2.11319745      -0.48999068
O       11.13070002       2.32372004       5.16657994      -0.07861378      -1.04401921      -1.27137705
O        1.81303004      12.70922719      11.89360002       2.71892423       2.30852281      -1.51606541
O        0.23385599      10.98910006      10.54010001       1.80128317      -0.63789200      -0.37294529
O       10.31039993       7.18281002       1.43919998       2.99565431       2.24412687       0.36791027
O        2.48632997       4.04981004      12.65230214       0.24446016      -4.57051615      -1.11447596
O       11.56889993      11.84079996      12.81404715      -0.06293364      -2.81706606      -0.21169108
O        4.52075998      12.00586819       0.27926600       1.16589271       2.42400846      -1.06223435
O        8.60562005       3.02897995       5.64463005      -1.31801979       1.63426579       0.96561224
O        0.26728606       0.55533996       0.47312099       1.68253501       0.06470108      -0.34847862
O        0.18850704       2.22868003      11.03909995       2.14945330      -2.11898173       4.02196179
O        2.34366994       5.74505000       0.80099496       0.72146270       1.39175673       4.32289938
O       13.15170684       8.26582996       3.26317003      -0.12568701      -0.07818496       0.04926266
O       12.59986525      12.46730005       7.23647001      -0.18341957      -3.72089986       0.96499622
O       12.26105825       8.55619006      11.18759994      -0.78122852      -2.56031063       1.70016717
O        4.94243994      12.47070421       5.37196998      -1.73711764       0.17263326       0.77440159
O        3.07170005       2.14061004      10.45030006       4.23476513      -3.44489343       3.82760386
O        9.26035003       9.72426994      12.69564623       2.04279131       0.88247848       1.72081818
O        4.38870994       4.49067998       2.46685997      -2.57715933      -1.08129793       1.23742736
O        9.13759003       0.34770097       7.48245003      -0.91642353      -4.97362825       4.23585026
O        0.80733101       0.54844994       5.21957002      -2.07452572      -0.96950840      -0.99303178
O       12.23864425       1.13745998       2.60821004      -3.92714647      -2.49570154       1.30063215
O       11.16819994       1.65741002       7.81934994      -1.47010019      -2.44633280      -1.46298829
O        6.84176999       6.33232006       4.27158003       1.33252742      -0.08894985       0.69501103
O        6.43968004       1.43383005      12.62761313      -0.16819982      -1.87569377       0.15404414
O        7.10523002      11.58590005       2.06864999       1.60221389      -0.24054105       0.64004955
96
Lattice="13.11228128 0.0 0.0 0.0 13.11228128 0.0 0.0 0.0 13.11228128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.03636367 stress="0.07018493538736825 0.0037175255603380227 0.015307780791205016 0.0037175255603380227 0.05446325808101569 -0.0001979032934843834 0.015307780791205016 -0.0001979032934843834 0.07055765347740119" free_energy=-2685.03636367 pbc="T T T" config_type=wetmd 
Hf       2.30747998      11.09100004      12.02030007      -0.29034329      -0.39821709      -0.98884236
Hf       7.87976997       2.10616005       0.81260597      -1.79336347       2.48361673      -5.21536604
Hf       3.74472999       7.26526999       0.44392297      -5.07739559       2.59413466      -0.49078766
Hf       2.50136001       4.61824001       2.19493006       1.40730933      -0.06382589      -2.51509903
Hf      11.26060006       3.73815995       4.05446003       0.95187727      -0.52450168      -1.45329646
Hf      10.30090000       0.08549247       3.53207003       1.06658066       0.34976152      -0.25866033
Hf       8.76342995       5.02412005       5.13281995       0.96559418       1.86893141      -0.83355746
Hf       7.53045998       7.53647996       2.99485003      -0.30928988       3.03734268       4.05365102
Hf       5.32200997      10.05709994      11.50900003      -3.71394870       0.62013722       0.74550476
Hf      12.89646428       1.47382002       6.64815004       1.14556577       0.12264382       0.14885016
Hf      10.13810001      12.06170000       7.49742004       2.91048372       0.69348804       2.60211429
Hf       5.81250999       4.91153001       2.37651995      -3.09973869       1.59357831       0.66434201
Hf       9.69611005       9.97156997       5.09534006       2.14163749      -0.36054393      -2.27533375
Hf       8.84765996      11.06790001       0.71605801      -0.52474884      -1.67518792      -0.89794676
Hf       2.54290995       2.93305997       9.35536998      -0.78270355      -0.16277641       0.98436717
Hf       5.37336999       9.39977001       1.96164003      -2.13153510       0.94795573       1.48980462
Hf       9.85830006       5.29246997       1.20694996       0.51202858      -1.78773043      -1.02664622
Hf       5.30747003       1.00280000      11.43490004       1.36824752      -0.07331680       0.80284129
Hf      11.68870005      10.82870000      11.06049996       1.89401486      -1.37723909      -5.44904425
Hf       1.44228997       1.43509998      12.76131022       0.54540816       0.60762540      -1.17472787
Hf       4.25126003      12.84515435       1.47254997      -0.96113779       0.35116735      -2.41572193
Hf       6.81367004      12.82705127       4.16212996       0.31932869      -2.65074782       1.10439754
Hf      12.26641628      11.80529996       1.06842002       1.11512107       1.41380571       2.65964250
Hf       9.34409001       1.95327006       6.42846006       1.43818036      -0.82543932       3.51350421
Hf       1.30496006       5.63628002      11.45200003       0.99395129       0.92315567       4.82970875
Hf       0.33398003      11.37260005       5.47145995      -1.73459039       0.70205272      -0.44932777
Hf       1.52073996       9.50707003       2.62451003      -0.67433211       0.00408762       0.62743944
Hf       3.46424006      12.65096723       4.97205000      -3.01551566      -6.93400756      -0.82622385
Hf       1.01751998       1.42095996       2.92522998      -1.36293744      -4.97762389       4.23932597
Hf      11.76129999       7.94073998       3.33651005       2.00296042       1.52267414      -0.30298323
Hf      11.59180002       7.69639996      12.90122731       0.71058284      -3.02529152      -0.61267807
Hf       8.68296001       8.56702004      11.29999997       0.97718961      -2.29789270       2.35839459
O       10.19299995      12.47566534       5.42109004       1.12782119       0.04015539      -1.64259367
O       11.80400001       9.65535000       5.44678998      -2.14411054       1.60829145      -2.32654249
O        4.88532996      12.12199132      11.48290004       1.67663923      -1.07255208      -1.21498355
O        9.84674997       6.68917994      11.99089997       0.26956929       3.23842888       1.82473364
O        8.22510996       0.72134501       2.08284995       1.82539169      -1.17998753       2.35288743
O        5.05617001       1.24611005       0.30940395      -1.27540543      -1.69792175       1.57444167
O        9.18754996       3.97280002       3.62368003      -0.58008289      -1.60531567       2.05817862
O       11.23799999       4.13144997       2.26254000       0.08830277       1.38617351      -2.37651800
O        9.20651006       3.41358994       0.18125605      -0.02125620       0.92643862       2.57921761
O       11.06830006      11.06219997       8.90253001      -0.10632094       1.02519744       1.90914394
O        4.83475996       8.59017003      12.67367429       0.96979043       0.92903408       1.55904005
O        5.74205994      12.38965926       2.47608006       1.36562490       1.16833748       3.01802855
O        0.33841198      11.20279994       3.05704997       0.01047946      -1.63375264      -1.38927732
O        2.02489996       1.99006994       1.48127003       0.82174935       1.99534751      -3.22390069
O       12.45871824       8.83044996       1.66257997       0.38365272       0.86917471       1.23088264
O        3.33656001       9.88886006      10.77760000       2.80290455       1.18709691       2.07046761
O        1.01426997       2.55538995       7.76118001       1.88755248      -0.73154234       0.89154879
O        2.03443994      11.25800002       6.04081002       2.37089402       0.72156480       0.19352635
O       10.30270005      11.71790005       2.00571997       1.74589884       1.21697383       0.34337366
O       12.58323325       6.07314006      12.23307528      -0.36740633       1.78644987       0.39536629
O        8.44141002      10.99259998       3.82699001      -0.61509303       1.96908197       0.95720346
O        2.32559998       7.13716995      12.15946425       0.90481679       0.13121593       0.17530763
O        6.09774997       8.82442998       3.85474006       0.71174281       1.20365759      -3.56652291
O        1.50154004      10.12029996       0.32945695      -0.54999820       0.73139857       2.08130192
O        6.85319006       8.30551001      11.14749995       0.02349495       2.58551124      -0.51308169
O        9.38823998      10.43029999       6.83747998      -2.28019869      -1.02231870       1.09745109
O        9.16261001      10.36229996      11.09919994       0.48902252      -0.08783278       1.10271380
O        9.69598994       8.02822001       4.08740005      -0.20477431       1.48583141       0.11911428
O        0.90518103       2.94296001       3.94001001      -1.32401982       2.15805651       0.09723898
O        2.93837006       0.57448497       3.46592001       0.83119174       0.99821087      -1.87370126
O        2.27881995       4.76133997      10.01120001       0.45778828      -2.00846404      -2.03185661
O        3.32162001      10.95170002       3.70103003       0.17960024       1.75988827      -0.10017384
O        4.25675998       5.57829003       0.90729198       2.69479356      -4.18452510       3.00017998
O        7.80294997       1.03592005       5.21150006       1.37828327       0.40656412      -0.52136084
O        6.14433004       7.46725996       1.68310003      -1.20832116       0.53978184      -1.29155212
O        6.68435004       3.56733000       1.44448995       0.30563822      -0.84803284       0.66869335
O        8.47243000       6.17075994       2.20243003       2.59718213      -3.21157247      -3.54761771
O        3.28499006       8.56801001       2.15701997       2.86026565       0.40897648      -1.93741519
O       10.83389994       5.36458004       4.87821996      -1.29427238       1.30651281       1.47476870
O       10.93729998       1.86851005       4.70827994      -2.00237137      -0.67727140       0.36517977
O        2.71509007       0.07159109      12.65407733      -0.19764939      -1.31109909       0.15590579
O        0.54970800      11.24439997      11.04580004      -0.65224424       0.58820926       0.76343699
O       10.93639995       7.05659000       1.65898995      -0.30376923      -2.82912107       0.63742607
O        2.03202006       4.72683998      12.98628629      -1.14550680      -1.88396929       0.88996804
O       11.14589998      11.92060005      12.48720126      -0.52760147      -0.36533684       2.96535982
O        4.32343003      11.01389996       0.60766796      -0.46351120       0.21146833       0.75212982
O        8.90268998       4.14622004       6.88331999      -0.25526252      -2.70256004      -3.37772141
O        0.04578507       0.28430494       0.32585606       0.08955186      -0.45597431       0.21338718
O        1.60175996       2.20293000      10.82430004       0.30593379      -0.50321126       0.67758838
O        1.99327996       6.31737006       2.29431997      -0.13040793      -0.56665197       0.09349755
O        0.74591900       8.24602995       4.08976996      -2.13684734       1.35477422      -3.28018883
O       12.82767528      12.81465623       7.23534999      -0.93783831      -1.66002464      -1.18812230
O       12.23003232       9.00144001      11.63039996      -1.99615968       1.31620631       0.03205069
O        5.31557997      12.53382329       5.67114007       1.28489391       1.13468746      -3.57987403
O        4.73901002       2.06595006       9.86057005      -3.39234939       0.53461547       0.32354411
O        9.32560996       9.23855005       0.75834997      -0.55345495       0.58024836      -1.42778327
O        4.21847999       4.23508000       3.38437998       0.68769559       0.99002838      -2.50229615
O        9.22244004       0.60935905       8.07952994      -0.55902315       0.21140463      -3.28514742
O        0.71809500      13.08192832       4.69631000       0.00123711       2.88965735       0.83165306
O       12.21149994       0.53185406       2.72041995      -2.92304709      -1.02973005      -0.33899877
O       11.22729998       2.02939997       7.36165994      -1.59507242       0.55606400      -1.96152888
O        6.95503997       5.90059004       3.97859001      -0.05322414      -1.00643714       1.21525292
O        7.11430003       1.59880996      11.82590001       0.46398531      -0.52197725       2.02587782
O        6.91569001      10.93499995       0.77107504       1.18873060      -2.05535027       0.14404563
96
Lattice="13.0458233 0.0 0.0 0.0 13.0458233 0.0 0.0 0.0 13.0458233" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2676.33102748 stress="0.03421867277817665 -0.002156420799771041 0.005924618538785259 -0.002156420799771041 0.049107207531660424 -0.003042509394230202 0.005924618538785259 -0.003042509394230202 0.02923359568598194" free_energy=-2676.35104041 pbc="T T T" config_type=wetmd 
Hf       2.55372996      11.71580005      12.16443926      -3.23832585      -0.29016802      -2.00651368
Hf       7.85140997       2.18978006       0.95962898       1.71341971       5.05376314      -2.11115998
Hf       4.20404004       6.50590003       0.32717699      -2.71240299      -0.52009750      -0.59477678
Hf       2.16866996       4.72269997       2.51056002      -3.56261811       0.79667633      -2.04769071
Hf      11.28309997       3.80386006       3.47431996      -2.03431749       0.54086919      -1.75036510
Hf       9.63490004       0.53391506       3.15320002       1.26966193      -1.98491160       3.53978662
Hf       8.53148000       6.51311006       5.57569995      -2.11380713      -1.06757070       4.94281851
Hf       8.26486995       7.29132004       2.51561006       0.27321157       0.63606496       2.69244219
Hf       6.38445998      10.52080003      11.52209997       0.19249709      -2.26841315       3.03259577
Hf       0.47076101       0.74009295       7.49434005      -9.34236988      -0.08118885      -4.32076936
Hf      10.25429995      12.63282828       7.87332004       0.77845761       1.49762805      -0.80935034
Hf       5.61663996       4.62035000       2.79978997       3.01054490       0.17008748      -1.28306363
Hf       9.01767996      10.49969997       5.33439005       0.38940544      -1.48808777      -0.36254017
Hf       9.01061996      10.03180004       0.89078003      -1.54254164       0.78570544       1.22224183
Hf       2.87799003       2.08993006       9.83622997      -0.94548766      -0.75499374       0.39617395
Hf       5.49615004       9.92319004       2.16388005       5.14131928       0.72377350      -4.00941327
Hf       9.95030004       5.20020006       0.05443539      -0.02675963       0.48503139       0.23514173
Hf       5.66180004       1.08251998      11.69940001       1.64430201      -1.56598228      -2.29295776
Hf      11.94639998      11.35090002      11.28230000      -2.08725199      -1.34445891      -0.59973616
Hf       0.94851602       1.37863003      12.89697124       0.45993482       4.23172896      -0.19955985
Hf       3.59810995       1.45898004       1.67372003      -1.90200676       0.16563245       3.50730954
Hf       6.20056005       0.22274895       4.40619003       0.74394670      -0.16963965      -1.07879664
Hf      11.65950002      11.92829994       1.65119994      -0.77852244      -0.68925364       0.51715711
Hf       8.57029002       2.68002996       5.71291996       4.03104121       0.99967815       4.31833771
Hf       1.16429002       4.89839994      11.57740004       1.18774598       4.75522906      -0.67732311
Hf      12.88798932      10.25890004       5.12255002      -1.45127480       3.36432895      -0.55202442
Hf       2.51791995       9.00857998       1.93124002      -3.41830906      -2.12736726      -0.27169561
Hf       3.39347003      11.51560002       4.35169006       1.81097676      -3.35661683       3.73574825
Hf       0.51195594       1.02952002       3.54215002      -2.84781926      -1.07456772       3.63071418
Hf      11.96770002       7.73599997       2.93538995       1.23922631      -0.39055583       2.76133579
Hf      12.10549432       8.17765001      12.15357926       4.36509666      -2.23354860      -1.97941273
Hf       8.17138006       7.32379005      11.38550002       1.43176108      -1.60590971       2.26488649
O       10.90679998      10.40859994       4.92198001      -2.44781349       1.79942037       1.54910274
O       12.56157330       8.56128997       4.71790002      -1.19689321      -3.86462361      -1.99957729
O        6.21663994      12.18895432      10.89019995       0.87076874       4.70156654      -0.20442150
O        9.38835994       5.70574998      11.26099995      -0.66332736       0.67710415       0.72895873
O        9.45003003       1.25173005       1.47309001      -1.28083535       0.13944629      -1.11830910
O        4.51140994       1.57010006       0.16758899       2.39897549       0.24270133      -2.74780789
O        9.23316005       6.27592003       3.90526003       2.51027142       0.30369987      -4.07615453
O       11.09030005       3.67292005       1.57084002      -0.59843198       2.02148480       1.03054810
O        8.84819998       3.77421004       0.24353604      -2.95629278      -4.36173596       0.85486448
O       10.99659999      12.27852733       9.92296995      -1.37323865       0.48307651      -2.51834758
O        5.44314995      10.12370004       0.23730600       0.25438595       0.93498923      -0.03175778
O        4.81934995       2.23394995       2.94717998      -0.88151959      -0.86230266      -0.11889875
O       12.94484732      11.00370005       2.66875994      -0.36622846      -0.42348128       0.87506510
O        1.86430999       2.89614994       1.46742995       2.17637215      -1.96732167      -0.02867202
O        0.18489702       8.66577005       0.47732397       0.01278293       0.91142610       2.21795368
O        4.05046996      11.35050004      11.22190005       1.07352515      -0.53408164      -0.13596227
O        2.02442999       1.49712994       8.05972999       4.59342660       1.83968248       3.29417161
O        1.71921995      10.21549997       4.93706007       3.83214920       2.37944539      -0.17526947
O        9.70419998      11.68330003       2.42560001       1.55050354       0.20014736      -0.48074530
O        0.36241401       6.88067000      11.24950006      -0.35131129      -2.65691337       0.88195743
O        8.24472994      12.69151531       4.37787994      -1.27192197      -1.79602025      -0.15091868
O        3.21970006       5.95101002      11.81199995      -0.20565590      -0.43917201       1.89275984
O        7.46121005       9.19458994       2.14901995      -1.40767890       0.50824554       0.69224156
O        2.32947995      10.38310006       0.43009601       0.79148610      -3.12406250       3.14836922
O        7.04137002       8.48084995      10.58199994      -2.63934330       2.44619359      -1.21407542
O        8.71214000      11.49509994       6.95725994       3.25825027      -0.33695903       0.64972650
O        8.68409996       8.75233001      12.47294624       1.79487932      -1.89530717       0.83140143
O        8.30369001       8.59530004       5.81262006       1.44547767       1.46484746      -1.31212252
O       12.94603788       2.88987999       3.35682001       2.80390909      -1.24044433       0.87874739
O        2.24714998      12.73765825       3.85496003      -2.39970571       4.40680773      -2.93393857
O        2.02200999       3.65264997      10.36549994       1.16633848       0.14424235      -1.44878660
O        4.00990997       9.76209004       3.36711995      -3.28761435       1.29096807       0.07395598
O        5.39452999       5.12829005       0.81878901      -0.60452666      -0.28481493       2.22373570
O        7.19683005       1.80596006       4.86137002      -2.79464780       1.18475210      -0.83340240
O        6.92011000       6.27730994       3.52558000      -3.55130804      -1.64530918      -0.07006793
O        6.99899001       3.34377001       2.29646006      -0.25483312       0.05705294       0.25916915
O        8.07657997       6.21825997       1.03051006       2.28794585      -0.50650624      -3.46692676
O        4.70128003       8.15323005       1.57454999      -3.04023940      -1.26633032      -0.71720825
O       11.87746324       5.58382006       3.65676997       1.08231733       3.87135168      -1.36693335
O        9.81118995       2.28655006       4.26984004       0.78869397       0.03483289      -0.69419239
O        2.44903005      12.97362537       0.67342801      -0.62261900       3.36425726       1.43805508
O        0.72398605      11.57009999      11.03890003       2.15915138       0.83388883       1.42361829
O       11.09090003       6.84139999      12.94853225      -1.87784060      -1.33745726       2.99668333
O        0.19985901       3.36611999      12.00392332       0.14595190      -1.72404090       2.42273763
O       10.42029996      10.96760004       0.10142997       6.44998657       1.37532499      -1.39234911
O        5.67067994      12.14699999       2.77154002      -1.19292365      -0.85424741       0.97232766
O        9.55766003       4.69278002       5.87732995      -1.44728068      -1.63285585      -0.59052768
O       12.51565931       0.52744094       0.54446796      -0.87757426      -2.51918933       0.12148872
O        1.89062994       0.91664194      11.28130003       1.48299855       0.66195277      -1.63236368
O        1.99070001       6.41455004       1.46517994       3.55855532      -2.46417886      -0.76245674
O        1.12986001       7.86094999       2.87920994      -0.21456264       2.63645741      -0.44969356
O       12.24222733      12.10360006       7.20308004      -1.92592552      -0.26189591       1.01444506
O       12.00510005       9.51344004      10.75709994      -1.40082846       1.89281959      -0.36632765
O        4.73081003      12.72276527       5.53677995      -0.67633705      -1.70903822      -1.65570669
O        4.83014002       2.23204996      10.44630003      -1.83041738      -0.88826188      -0.85223730
O       10.06770006       8.80022005       3.03063999       1.64350079      -2.43697789      -2.89775656
O        3.67288000       4.65591996       3.50883999       1.74520115       0.47517725       0.18364156
O        8.85274005       1.10316004       7.10282994       2.35275715       0.81464947      -0.49065092
O       13.01063050       0.66680804       5.36005001       2.97993961       0.99556950      -1.26590009
O       11.75619996       0.33100698       3.11095999      -1.26083241       0.14465665      -0.76888193
O       12.02069333       1.95501003       7.65639005       2.36025577      -2.93593476       0.75695363
O        7.44245003       5.67289003       7.02544002       0.37319192       0.20329865      -1.94165741
O        7.29763995       1.97919999      12.14719999      -1.71663512      -1.56579247       0.45344157
O        7.99421999      11.04389997      12.74069728      -3.00553960       0.90085444      -0.80465585
96
Lattice="12.8568992 0.0 0.0 0.0 12.8568992 0.0 0.0 0.0 12.8568992" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.71219902 stress="0.013990661309742164 0.005005792461255218 -0.0054360323430828585 0.005005792461255218 0.035085882548911054 -0.004137212903962005 -0.0054360323430828585 -0.004137212903962005 0.04467603419669123" free_energy=-2691.71402625 pbc="T T T" config_type=wetmd 
Hf       0.97144596      11.12469997      11.44160004       0.79821197       5.12128561      -0.39386921
Hf       8.16444997       2.32231997       0.99733898      -1.38528511      -2.53309565       3.34040751
Hf       4.95544996       7.03716001       0.00548784       0.90967819       0.00099829       2.87924844
Hf       1.30390005       5.64015004       1.96941995       2.78014361       1.43306247      -0.35443497
Hf      11.33460004       4.31524002       3.93918999      -2.81433270       0.35992302       1.47150837
Hf      10.45840004       0.64631002       2.79821000      -0.65089245       0.25258811      -0.89844068
Hf       8.43889000       6.33456994       4.65827006       1.79007388      -0.73685449       1.82330215
Hf       7.34027002       7.30037995       1.90571003      -2.48090701       1.30227924      -3.75539160
Hf       8.12111001      10.97039995       1.37684006       1.92013293      -0.45456057       2.60475304
Hf       1.04487004      11.91894726       7.60121005      -0.59023142       1.67924722      -0.77076885
Hf      10.12430002      12.36556920       6.19903006       2.86795337      -0.98275980       3.09677804
Hf       5.92500994       4.72983002       3.11583995       1.77923113      -3.40715714      -1.91960550
Hf       8.51062005       9.37427004       4.13820000      -0.56040043       0.68096590       1.27833340
Hf      10.96400004      10.07839999       0.69119899       1.37020674       3.26152198       1.22924930
Hf       3.25985998       1.35864999      10.30579996       0.46665410       0.75052219       0.78232356
Hf       4.83424000      10.31939999       2.20705003       1.12932112       2.09813949       2.54628047
Hf      10.31109996       4.89223001       0.70287999      -0.09226944       1.61421652      -0.87251476
Hf       5.36708994       0.16756795       0.65127896      -2.17529255       1.03440704      -4.24943130
Hf      10.94080003      10.11679994       9.79318999      -1.39628660      -0.38516408       2.06194750
Hf       0.40308500       2.48968003       1.29309999       3.65277028       5.74428529      -5.33997146
Hf       3.43112995       2.52333001       3.25391996      -1.17987521      -3.65901331       2.19961006
Hf       5.53714995       0.17701803       4.29034006       4.79287411      -0.01293503      -0.27242869
Hf       0.73858797      12.31762119       1.88405001      -1.81379845       1.48581484      -0.51617550
Hf       8.15411997       2.37558996       4.68289000      -4.51541952      -3.25511540       1.50030413
Hf       2.21784005       4.93905998      11.14900002       1.23801535      -3.01319208       0.37503607
Hf      11.46170000      10.52450006       4.15900002       2.51384617       0.23806305      -2.58297685
Hf       1.96602997       9.13713997       0.94617097       1.92882137       2.56955437       1.39202328
Hf       2.31808003      11.50209998       4.36241005       5.21814672      -1.76597301       0.53736629
Hf       0.62626895       1.22706002       5.05935003       3.74973087      -3.29678329       0.05021711
Hf      11.29120003       7.33603997       2.99111003       0.30283721       2.29347016      -3.38976598
Hf      12.53981515       7.52402005      12.00809996       0.82188565      -1.18925124      -2.42253444
Hf       9.24918000       7.84600001      12.11382520      -2.39908937       0.15797453      -2.57246705
O        9.60422996      10.66710004       2.87039994       0.23799694      -2.49902038       1.43245626
O       10.63449996       8.23759994       4.36077003      -1.51817353       3.86795814       3.97594889
O        6.47096994      11.20269995       0.63150903      -2.03931325       1.83380125      -0.97658776
O        6.77951996       7.69536999      12.62822523      -0.64675506       1.15660401      -0.51177577
O        7.90242997       1.04028000       3.15768003       1.34262848       0.18374290      -0.50993952
O        4.21650006       0.42416003      11.75628923       2.18829874       0.29983088       4.28435985
O       10.30850004       5.50315001       5.26978996       0.33327897      -1.80448225      -2.84951979
O        9.98781002       5.64391004       2.46845998       2.38024159      -1.91130589       1.47157878
O       10.01010002       2.96335005       0.63977100      -0.11340079       1.98002199      -0.46504820
O       10.64780004      11.93729997       8.01778001      -0.93506353      -1.10622117      -0.01212645
O        4.09400994      11.80555918       1.23739002       0.07659965      -1.10617737       0.04287454
O        4.30301002       4.09228005       3.85690995       0.20385703      -0.12308117      -0.10606877
O        0.52377002      11.81705916       4.11336999      -3.40770382       0.24650538      -2.60829964
O        2.09490997       3.24212003       2.08784999      -2.26429057       0.82592409       0.15995229
O       12.72470521       9.67516996      12.71907221       0.19197777      -0.62225332      -0.15488134
O        2.34931998       9.90646004      12.10018814       1.04366576      -2.58007357      -2.45917185
O        1.88170002      12.70190324      10.10650002      -0.73748005      -2.20811848      -0.48704916
O        2.67566999      11.95110005       6.22934997      -2.67857524      -0.53001925       1.45319504
O       11.57940002      11.67559997       2.07025995       1.74221656      -1.10057303       0.66357355
O        0.63656398       6.04649002      11.06679995      -1.04705682       2.01930281       0.36463366
O        6.37746994      11.28590003       3.52327997       1.12966909       2.93869383      -0.15011464
O        3.41767006       6.10404998      12.18839997       0.48898084       0.43127986      -0.73802665
O        6.98697002       9.40114006       2.73970005       1.03009373      -3.10930463      -2.34034681
O        1.59885004      11.04340001       0.95473096      -0.44748931      -0.77493251       0.65524616
O        9.00463998       9.30465006       0.50133794      -2.65182944       2.36573507       0.48718012
O        9.52289001      10.69750005       5.42779006       0.68564216      -0.91029631      -1.29049223
O        9.18612000       8.74409003      10.10030004       2.24152799      -0.51834437       2.86926045
O        8.08365002       8.02037003       5.64818997       0.33960886      -1.41579886      -2.71880979
O       12.52901819       2.54909999       4.25699994      -2.88617734       5.44610286      -1.67227282
O        2.44111001       2.09254006       4.90040006      -0.17724044       0.52788274      -0.75677978
O        3.18499001       3.46420998      10.22299999      -1.83914728       0.90689079       0.76626682
O        2.96909002      10.12019995       2.82174005      -1.80240187      -2.05228309       0.37505446
O        5.89075003       5.64523996       1.23367001      -1.21655943       1.56470781       0.95560617
O        6.43478998       1.52021995       5.61510004      -0.34088477      -0.39416654      -2.98897675
O        8.90107997       7.79958994       2.83799002       0.83885256      -1.13500274       2.85111316
O        7.05109997       3.19747997       2.28014999      -1.25845810       2.64055347       0.24935640
O        8.38698001       6.32049999       0.57304395       4.27867727      -1.60399706      -1.02472347
O        4.46631000       8.65826997       1.18567996      -0.90955643      -1.79888636      -1.63290112
O       12.67103819       6.08494000       3.63584997       1.07982871      -2.64522688      -1.59198012
O        9.70856999       2.85572997       3.67583004       5.35032156       1.16340743      -1.66985351
O        2.22413004       0.43214905       3.05940999      -1.97346960      -0.45786459      -0.57816236
O       12.73584121      11.10180003       9.64276003       0.09815119      -1.37789151       0.64072615
O       10.85250000       6.51994997      11.98009995      -1.76039236      -1.43804030       1.54892881
O       12.23022321       4.41700996       1.29923003      -0.07809992      -1.09086134       1.37563041
O       10.30429995      10.66349998      11.74969994       2.31634698      -0.45386407      -1.41621600
O        4.85473004       0.90930805       2.59560005       0.07058682       3.23430596      -0.46972855
O        7.55560997       4.33556999       4.63965006      -0.09748172       1.71688374       0.25426315
O        0.48017600       0.13299099      12.67523520       0.65761719      -0.61779417       1.41079573
O        1.47476001       3.82173000      12.49919995      -1.14207819      -0.71957965       1.98351176
O        0.93533595       7.43731004       0.85012595      -0.43495453      -2.42050254       0.99355418
O       12.48733715       9.31473000       2.93027002      -1.02697360      -0.25766313       0.95717852
O       11.42729995       0.08861965       4.35950002      -2.25447190      -1.18529108       2.62957289
O       12.17049995       8.52125001      10.43069998      -1.43689342       1.84289796      -0.74563477
O        4.23204997      11.73529996       4.12352000      -1.18764674      -0.53909560       0.67751651
O        4.61862003       1.29046999       9.20580005       0.33652510      -0.75357872      -1.43316538
O       10.85339998       8.21068994       1.15639001       1.61776533      -2.64888686      -0.92229782
O        3.00634995       6.21434996       2.41440006      -2.64759857      -0.85649882      -0.59672104
O        9.03583994       0.91966506       5.86333000      -0.80712258       2.63886525      -0.51894253
O        0.54834302       0.89655594       6.92708001      -0.33678774      -1.02138126       0.79919468
O       12.21185417       1.14426994       1.83134996      -2.74639084      -0.52008624       2.27874261
O       12.81022210      11.06850002       6.29687994      -0.69262882      -0.73009893       0.70572520
O        6.71219005       6.37281998       3.60077005       1.01761063       3.24275205       0.14010377
O        6.97707997       1.83239999      12.59039921      -0.93115002      -1.57431490       0.42852810
O        9.46682005      12.59172321       1.44538996      -2.82332439       0.15174443      -2.34292652
96
Lattice="12.68246303 0.0 0.0 0.0 12.68246303 0.0 0.0 0.0 12.68246303" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.92660203 stress="0.04209665359261246 -0.007776145512458598 -0.001031099323603362 -0.007776145512458598 0.03781087276117617 0.002141604000117488 -0.001031099323603362 0.002141604000117488 0.0407631154344204" free_energy=-2687.92660203 pbc="T T T" config_type=wetmd 
Hf       2.04033005      10.49500005      10.95109998      -4.22308234      -2.21506960       2.53301904
Hf       7.99617994       2.55581003       0.61982494      -1.25578779       1.98453207      -3.88543299
Hf       3.94521000       7.15283001       0.00961622      -2.54789437      -2.36951489      -0.16692586
Hf       0.72147894       5.98989000       2.57170001       3.18272147       2.84434145      -0.21733293
Hf      11.14840004       3.25414005       4.50849994       3.37566426       1.24392235       0.01063561
Hf      10.40089998       0.77387197       2.65362999       0.39121969      -3.67253817       2.37978761
Hf       8.10334003       5.50920994       4.36541005      -4.24557994       1.53463606      -2.05504240
Hf       7.07034999       7.51587997       0.90804901      -1.58373940       1.08641871      -1.21442791
Hf       7.98862005      11.71949997       1.49894994      -0.18353856      -0.14369595       0.21489901
Hf       0.91749097      10.89319997       7.41390003      -3.97186983      -0.23902605       1.30901513
Hf      10.56890000      12.43140505       6.68874001      -0.94425098      -2.13202569      -2.15014988
Hf       5.65075003       4.55864006       1.98592000       2.07692652       5.24027481       2.51324561
Hf       8.73766001       9.40961001       4.78261997      -4.57956246       1.66820041       1.45372823
Hf      11.52049995      10.91499998       0.51759896      -0.21684860       1.10177965      -4.47925543
Hf       2.71310998       0.90592102      11.04030005      -4.48138273       0.98460452      -0.02476876
Hf       5.36697003       9.79324006       2.85373998      -0.14357090      -0.69372471      -1.80289784
Hf      10.10599999       4.54798996       1.02765998       0.22227237      -0.20205826      -1.11603987
Hf       5.11620996       0.83628795       0.28155398       1.66541592      -0.07626892       2.29397983
Hf      11.05660006      10.06279997       9.59095997       3.82668161      -2.13571027       0.19455245
Hf       0.77774000       3.09370994       1.77862996      -3.70680897       0.44193166      -1.60928153
Hf       3.47769002       2.30143000       3.32258997       1.14339938       4.69020795       4.75988652
Hf       6.01277005      12.67192619       4.34604000       1.13037060      -4.12146636      -7.85389013
Hf       1.59420995      12.52479807       1.40561995      -2.89410838      -3.20370950      -0.23001546
Hf       8.26430002       2.45045998       5.64573006      -2.39306229       2.83644475      -0.00445840
Hf       1.14033999       4.62767997      11.27979999       3.35257145       6.28591261       1.42137899
Hf      12.06633705      10.73429999       3.81833996      -1.45797900       1.94318510      -0.55100720
Hf       1.68407002       8.95553002       1.54569002      -3.38445622       1.36253663       1.48235341
Hf       2.60657996      10.91880002       4.64320000      -0.55399963       2.40377517      -3.66733783
Hf       1.48031002       1.42569997       5.82439997      -1.36630784      -0.93125214      -0.22115258
Hf      10.55099997       7.89970000       2.19770001       2.52053366       1.08956022      -2.34998523
Hf      11.74299994       7.08938003      11.41450005       1.42445533       1.22625748      -1.53790001
Hf       8.84266003       9.31089999      11.66250004       0.37936561      -0.53187663       1.50088726
O       10.14510003       8.76163000       3.84725002       4.29999719      -0.62222305      -2.23606598
O       10.28729999       4.90036002       3.01633994      -4.46089205      -4.72368942       3.93526849
O        7.03627995       0.72868601       0.09311756      -0.07514695      -1.02235146       0.58680594
O        5.20030002       8.15126998       1.63022003       2.06941965       1.64272145      -0.04040954
O        9.57435000       1.86410000       1.40435006      -1.42679181       0.87388486      -0.62746589
O        3.54706994      12.17853601      12.20783606       0.50842444      -0.38054194       1.45935680
O        8.93129003       4.41223003       5.66541997       1.16347700      -1.31272424       2.03908875
O       11.60555299       3.23868000       0.83818703       2.76213099       2.06460499       0.15461546
O        8.94263005       3.16499996      11.75900001      -1.00123703      -0.52708916       3.30485621
O       10.37900003      10.34079994       7.83864003       1.75053251       2.47997906      -0.20807025
O        6.05437995      11.25550001       1.62849002      -1.28703195       1.30638189       0.72840234
O        3.86428003       4.42024002       2.58277003      -1.43681576      -3.29135804       0.74386682
O        2.19024995       0.23138494       4.38767006      -1.40056701       0.83568217       0.26132875
O        2.11311001       1.51246996       2.32656994      -1.70894975       1.96699354      -2.51553782
O        0.47582001       8.01477002      12.38449300       0.49318137       0.08438150       1.75282489
O        3.56150005       8.83444002      11.97509105      -1.88882004       2.62338578      -1.04009737
O        2.07082998      12.08201600       9.90390000       0.98923223      -0.11666424      -1.02054196
O        2.20445000      11.85236399       6.53407001       3.21700171       1.24537156       1.27442063
O       12.14563707      12.55568799       1.64906998       0.97462948      -0.65331804      -0.70506381
O        0.03249095       5.95003004      10.10049999       0.13654865      -1.31340110       2.63211373
O        9.98249005      11.55639995       3.12988996       0.06388957      -1.67429827      -2.60083651
O        3.01499001       5.81456002      11.34230006      -1.54086585      -0.43443338       1.44261337
O        6.43895002      10.13519997       4.43550996       2.55295782       0.90798551       0.02459924
O        1.39447004      10.76520005       0.45069999       1.73261655      -0.96128389      -1.26673289
O        7.54155004       9.50840994       0.73625198       2.08065191       1.33874803       1.06477352
O        9.88202998      10.86110002       5.44059997       0.93734936       1.62879754       1.93975576
O        9.51878001      10.55600003      10.35319997      -3.20447046       2.62088878       1.20939985
O        8.18077002       7.71026003       5.26464006       0.48258120      -1.89328420       0.05372576
O       12.36151999       2.58718999       6.34252005       1.37666755      -0.33177743      -4.55761100
O        2.99143006       2.50416006       5.40058997      -0.72587330      -0.45527341      -1.21301802
O        1.49755005       2.87730996      11.10210004       1.56310484      -2.90908491      -1.19584630
O        1.31715001      10.89519999       2.90300006       0.18415920       0.01714334       1.88949974
O        5.65023995       6.15021003       0.42893701       0.25331871      -1.96692886       0.25836250
O        6.60456003       1.23042999       5.38056994       2.04453594       4.28615254       5.44324767
O        8.74418996       7.42575002       2.02913004      -0.42549249      -1.04546630      -0.30041064
O        7.86182002       4.67859004       1.07948002       1.25802761      -1.48495698       1.50503146
O        7.32694995       8.18773003      11.40509994       0.81993288      -1.60171930       1.47428197
O        3.52436998       9.56750997       3.18585006      -2.85443366       0.18017691       0.74357208
O        0.62725205       7.97324003       3.34920995       0.58765974      -1.60522118      -2.45500432
O        9.51016000       2.48859006       4.26852999       0.04405114      -3.34500008      -2.98082252
O        4.90674995       1.27242999       2.89596003       1.53821240      -2.30364072       0.26910589
O        0.81056703       9.50818001       9.06931999       1.02758824       3.08019045      -1.09011163
O       10.58829998       5.89909004      12.34485599      -0.46945612      -0.50011992       1.81296008
O        0.91138094       3.96783006       3.53726995      -1.23413416       1.39879717      -1.99991035
O       12.60772249      10.78189994      11.24149997      -1.09346195      -0.08728315      -0.34369739
O        7.87076002       0.26736699       3.18440997      -1.38325432      -1.18298819      -1.11188255
O        6.84480000       3.88036000       4.36437998       2.18419407      -0.58006391      -0.46891920
O        1.35639006       0.73135998      12.43999399      -0.22065318       0.84958799       0.52647837
O        1.49530995       4.93131994       0.78867494      -3.06615801      -2.20438535       1.46603872
O       11.56579993       6.08876997       2.30714003       2.91959584       3.94380059      -3.14350548
O       12.05220004       9.67394995       1.77833002       0.97721342      -1.36416487       4.79934425
O       11.83699995      12.67437961       4.29825996       0.02982867      -1.73964245       2.04299544
O       10.52719994       8.31225000      10.45590002      -0.15785954       0.36978246      -0.89814130
O        4.31511001      11.77399994       4.06547006      -0.42015281      -1.46088314       1.42469137
O        4.39422004       1.59213003      11.40640002       2.80865856       2.46951445      -0.03488020
O       10.51690000       9.11929004       0.21516204      -2.22647341      -2.05353505       0.44346243
O        2.54648005       7.31872005       1.58829003       0.79105138      -2.18339936      -0.89194115
O        9.77020997       1.58830005       6.65228997      -1.25918741      -2.12823015       0.15547148
O       12.31684398      12.67597126       7.32749999       2.50505337      -2.41316785       0.53616912
O       11.73330103       2.06457004       2.92333005       2.99586116       4.16315349       2.91158743
O        0.65198006      10.40820000       5.45760995      -0.94393395      -1.24302675       0.44426495
O        6.11677006       6.19440994       3.70990998       3.00410461      -1.33335277      -2.14315069
O        5.71969000       2.83543005       1.29209999       0.69028017      -3.17390384      -3.14952221
O        9.60392994      11.59839995       0.31157299      -0.46337578      -0.05481416       0.55474922
96
Lattice="12.57750058 0.0 0.0 0.0 12.57750058 0.0 0.0 0.0 12.57750058" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2685.31003245 stress="0.03849745911234308 0.0008238496011388061 -0.017440266246082026 0.0008238496011388061 0.05356505535397712 -0.004782082905550285 -0.017440266246082026 -0.004782082905550285 0.028926917836847768" free_energy=-2685.31490778 pbc="T T T" config_type=wetmd 
Hf       2.00872998      10.69009996      11.05370004       2.86822001       1.59187255       0.35821189
Hf       8.03319000       2.45986002       0.62281494      -2.23040946       3.36755287      -1.04109875
Hf       4.26133002       7.94030000      12.09623661      -0.46547532      -3.84005214      -2.08379701
Hf       1.11100999       5.85525000       0.98101398      -4.61020074      -0.06190376       0.64601799
Hf      11.81439997       4.50438997       4.33846997      -1.13244551      -5.38152692      -0.41012738
Hf       9.40245998       1.38898005       3.75381001       2.30552537       0.47147318       5.44070718
Hf       8.38757995       6.00961996       5.04649999       2.81269914      -3.93035069       5.45052979
Hf       6.59803002       7.28742006       1.30911997       1.22808629      -1.31784502       5.96337785
Hf       8.69937002      11.99209352       1.51599004      -3.13440061      -3.98669527      -2.71005193
Hf       0.66001302      11.57010001       7.08192999       1.28727459      -4.80473161       4.57049588
Hf       8.98695005      11.65950000       6.89011996      -0.79483443       0.37713689      -1.51829977
Hf       6.09031003       4.04821999       3.23710000      -2.10312029       1.44914296      -2.88159222
Hf       8.21547006       9.50396997       4.05687005      -4.11811696       0.61697310       3.30115517
Hf      12.30942952      10.75969995       0.61624898      -7.37881628       0.86071635       1.92795321
Hf       3.08009003       1.12029999      11.05070005       0.36195826       2.21924201       4.27120767
Hf       4.75530004       9.97916995       2.90407998       3.61489019      -3.87933539      -0.43565033
Hf       9.94987003       4.52743006      12.43130059       0.22708476       4.22636557      -1.63278582
Hf       5.07736002       0.65817394       1.04044003       0.59716757       2.77710915       0.72106032
Hf      11.20739999      10.02990004       9.67714001      -3.37865423       1.14771935      -1.13943656
Hf       0.39113096       2.11433004       0.35942799      -2.95267516       3.39549913       3.39463326
Hf       2.56890997       3.05015004       3.34239997       0.91508131      -1.39800382       0.42730910
Hf       6.04803995      12.50205620       4.08681003      -1.11758814       1.27954597      -1.85382817
Hf       2.08195002      12.39377763       2.24669000       1.69900440      -0.05122707       3.00005571
Hf       7.87474003       2.88218004       6.09473995       0.70714305      -1.75457406       1.92062600
Hf       2.38237004       4.51485998      10.64359994       2.54228138       3.21601799       1.81256274
Hf      11.71249996      10.72880005       4.46920994      -4.46589478       1.65177008       0.51285021
Hf       1.58139003       8.98512002       1.99010006       0.35803880      -2.38079273       3.08897045
Hf       2.93563995      10.19160004       5.34928005      -2.05685030       5.16674593       0.42292920
Hf       0.03899591       1.50187004       4.92858995       4.73741055       9.11387534       1.12066772
Hf      10.72600005       7.44327001       2.54492002      -0.58770935      -1.79301783      -1.79729320
Hf      12.32526761       6.45477996      10.13460006      -8.31640947      -1.12627654      -9.33947576
Hf       9.24797004       8.76794998       0.02868475       2.78073631       2.07416929      -3.88516275
O        9.97847995       9.16912999       3.63628006       4.84198221       0.14643521      -1.79457638
O       10.38089997       5.81207006       3.65086996      -0.32864472      -0.17547134       3.00564804
O        7.19939001       0.19065994       0.35575599       0.05895618       2.85468655       0.29258977
O        4.81068003       8.68823994       1.21293001      -0.40739636      -0.14805071       2.07607786
O        9.20500995       1.34214006       1.62087998       1.74422274      -0.73280477       2.58416603
O        3.73535001      12.10472353      12.47937079      -0.35194354       2.57236237      -1.39050776
O        7.90213999       5.52769001       7.02345002       1.07654185      -1.41104644      -4.36540096
O       11.16610000       3.14034997      12.36237463       4.75133501      -3.02406758       1.56542276
O        8.85608002       3.23938999      11.43970001      -2.28899965      -0.99897802       3.25646845
O        9.76380000      11.44670001       8.53069996      -0.40149402      -1.45282227       1.72003735
O        6.27447005      11.53769999       2.15514994      -1.63249869       1.02074085       4.91761059
O        4.14598000       4.10996005       3.48957999       1.56376831      -0.67032121       0.57260075
O        2.00701994      11.77319998       4.26677004       0.93377800      -1.03967086      -2.17141359
O        1.69010001       1.86828005       1.90696995       1.13528197      -0.07453172       0.24102423
O        0.60314498       6.98635004      11.46050005       4.89340247       1.31354778       9.42616748
O        3.33146006       9.27600994      11.11979996      -2.17044213       2.59842685      -1.29711525
O        2.55277002      12.52345695       9.86580001      -1.29197105      -5.77032603      -1.52290440
O        2.66126002      11.42940004       7.02629996      -0.75016060      -2.43180027      -1.30372932
O        0.39063906      12.57434250       1.35277006      -2.44312875      -0.80392304      -1.07678842
O        1.04450004       5.08184000       9.48854995      -0.35363159      -0.10285200      -0.04032494
O       11.47439995       0.34919104       4.19311997      -4.95429206      -6.26685106      -4.53198907
O        3.89425001       6.26406996      11.07159996      -2.28733464      -1.02710922       0.87462091
O        6.43996996       8.82097005       3.06587997       1.88230336       0.08259250       0.26656767
O        1.63683995      10.51109999       0.67579502       1.58871565      -1.55058053      -1.67243654
O        7.98737004      10.02669995       0.69914502       0.86887270       0.01225778       1.60471962
O        7.78763996      10.40629998       5.76149002      -0.65527612       0.41855270      -0.75761656
O        9.58957005       9.13676996      10.55849994       1.10476668       0.33674769       3.09408555
O        8.44533998       7.80250003       4.98662002      -0.58097644       2.87171773      -0.56725614
O       12.21526655       3.39686998       5.92741995       1.07953395       0.73377717      -3.01902791
O        2.10617995       1.80042003       4.83352995      -1.37454852       1.33350946      -1.91960969
O        2.93527005       2.80217003      10.16819997       0.54511341       0.05983620      -0.81265569
O        3.50295000      10.97539994       1.96082995      -1.64925358       0.29174034       1.05051811
O        6.00959996       5.45028002       1.71106997       0.45404528       1.51525837       0.37058385
O        6.97852998       1.46266999       7.08930003       1.36814478       1.73915275      -1.75677559
O        9.12605003       7.05386003       0.88712797      -2.24866719       0.37880302       1.69585006
O        8.67738003       4.39670002       1.43399002      -0.21631373      -3.80027571      -1.45536882
O        6.28688995       7.47293996      12.17602060      -1.22080494       0.68679542      -4.33427969
O        3.42850994       8.60565997       4.27490001      -0.40570627       2.74748975      -1.72649888
O        0.05435216       7.56436996       2.56557995       5.11079281       0.25747194       0.38288118
O        9.78933006       3.46224003       5.36770005      -2.36747077      -0.27804349      -1.98699964
O        4.40879002       0.86651294       3.05494006       1.31852851      -1.70327480      -0.22435943
O       12.09867463      11.55789996       8.71968005       3.49919827      -0.90663283      -0.66309813
O       10.50439996       5.81998999      10.60059998       2.11371844      -0.61677799       2.16496934
O        1.40338997       4.53347997       3.07577997      -2.47224040       1.87623312      -0.76463614
O        0.05200671      10.35379999      11.28340004       0.45368158       0.16945671      -0.45375871
O        8.69326000      11.86150963       3.75964006      -0.66382442       1.82144610      -4.21946108
O        7.18215996       2.32015002       4.25188998       1.47365592      -0.84020877       2.15631927
O        1.12939000       1.04186996      11.73890001       2.45435534      -1.23466028      -2.80984972
O        1.56165995       4.10150005      12.48729739      -1.01016978       1.03194409       0.32999143
O       11.43049994       5.69463004       1.33422000       3.36068049      -0.14249934      -1.42551798
O        0.19766699      10.18089998       2.88141005       0.53489780       0.06157783      -3.29950353
O       10.42779996      10.73689996       6.03254006       2.36928885      -0.24609490      -2.02738746
O       11.88799999       8.54090999       8.84182997       1.38031872      -1.98157099       0.94846403
O        4.85571000      11.11180004       4.78928998      -0.24063798      -0.27602816      -1.21346596
O        4.23356997       2.52388994       0.66830197       0.59165297      -4.70722051      -1.41754529
O       11.16010003       8.64229999       1.07320995      -0.66358885       3.73639707      -3.28497097
O        2.27933000       7.54466994       0.82317704      -0.04123128      -0.66830499       0.69743942
O        9.20849995       0.75140705       5.73307003      -0.24308321       2.33823705      -1.87189917
O       12.41815861       0.32756402       6.31987998      -1.47900772       1.73158498       1.35778130
O       11.68239999       2.62513995       3.34744996      -0.78191933       2.16282660       0.86053315
O        0.56184399      10.10049994       5.45572997       2.44419532      -0.47588448       2.95647978
O        6.78637004       5.46231996       4.38627994      -1.63276081      -1.22587979      -0.97268953
O        6.42649996       2.48068006       2.14658001       1.71625521      -1.79711731      -4.50728599
O       10.34630002      11.33750002       0.62268300       0.69843339       0.38348060       0.56636462
96
Lattice="12.54452579 0.0 0.0 0.0 12.54452579 0.0 0.0 0.0 12.54452579" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.62883867 stress="0.06383025637893518 -0.006863462034859322 0.01836893773003931 -0.006863462034859322 0.05171928365090272 -0.005357088343802152 0.01836893773003931 -0.005357088343802152 0.047358888792243696" free_energy=-2690.62883867 pbc="T T T" config_type=wetmd 
Hf       2.61202003      10.39420001      11.75849998       1.79056601       2.95718238      -0.73840781
Hf       7.72131996       2.16262005       0.68007500       1.10486024       3.22762083       1.79319133
Hf       3.87571002       6.83599996      12.36608280       3.27025112      -0.54295441      -1.63053708
Hf       0.66454299       5.95430997       0.61064105       1.05807328      -0.71594799       1.56537900
Hf      11.35659997       3.96813006       2.63885001      -1.28455985      -0.08951751       1.55915750
Hf      10.10839996       1.32034998       3.55982996      -0.94481776       2.15917639      -0.74149251
Hf       9.01156997       5.86682006       5.15254994      -1.36271894      -1.33747095       1.81221790
Hf       7.36078000       7.05922001       1.98703996      -4.09828057       1.46760367       0.30047209
Hf       8.12082999      11.49879994       1.60911994      -1.89482775      -0.14969026      -0.06863658
Hf       0.41880100      11.58339998       7.75286003       5.10829310       1.65179275      -1.46509403
Hf       9.26769005       0.13342997       6.89727006      -2.24457211      -3.21730232      -2.15155724
Hf       6.32005001       3.95136995       3.85796002      -4.03213553       1.51435766       0.91356613
Hf       8.30261998      10.09589996       4.59403002      -0.24553215       2.67687421       0.38846143
Hf      11.51229999      10.58519994       0.35993004      -2.21445795       2.68878225       0.95936118
Hf       2.97996000       1.26293995      10.21119996       0.94094505       1.89719649       1.97968009
Hf       5.19726001       9.41694996       3.67472000      -0.09475728      -0.29981737       0.31237039
Hf       9.83346999       4.48902995      12.03660873      -0.82210019      -1.39028709       5.36000365
Hf       4.79122996       0.91653906       0.89897597       1.93102410       0.11091812       0.63664869
Hf      11.19389998      10.19830005       9.47290005      -5.87711414      -1.75179375      -1.36245465
Hf       0.23264601       2.19536000       0.06371415      -3.10029547      -0.14374669       5.69969809
Hf       2.64576004       3.35376003       2.89669998       1.63030154       4.77772003       3.73170708
Hf       5.82790995       0.38270300       4.49940001      -0.78483536      -1.79593441       3.19761148
Hf       1.98376998      12.18603573       2.20104004       0.50357005       0.35443951      -1.34405356
Hf       8.12803004       2.86762001       6.26969001      -3.11686185       1.65243713      -2.81380048
Hf       2.39171006       4.92053994      10.06750004       2.33671330      -1.97740336       0.65559018
Hf      11.56440004      10.87530001       4.55976000      -2.90687873      -6.54154723       2.12346409
Hf       1.88145006       8.67713003       2.23763995       2.95558975       2.33424615       4.40974180
Hf       3.06114002      11.35870005       5.27308000       2.18302748       0.17175987       5.13236238
Hf       0.57800897       1.54614003       4.97473003       3.48266089       0.62946168       4.16319108
Hf      10.89530000       7.62960003       2.77477998       1.96653358       1.17322119      -0.31670017
Hf      11.76445875       6.68431005       9.77520995      -0.57832165       2.49304108       0.92765908
Hf       9.09890998       8.22816998      12.19058676      -3.86142424       0.98849528      -0.20402182
O        9.52172999       8.79237997       3.74371000       2.62169347      -2.30726931      -2.01476127
O       10.58079995       5.87387999       3.39997996      -0.88769440       2.28782708       2.67618062
O        6.73319995       0.05186685       0.44972802      -1.58801230       2.11738448       1.14182188
O        3.63793004       8.41350996       3.62227999      -3.43057908      -1.50837049      -3.42389341
O        8.53844001       0.83668600       2.09328005       1.42651371       3.04898588       0.20234157
O        3.45103994      11.76369994       0.95308402       1.15151320       0.67715555      -3.09742467
O        9.06546000       4.43669005       6.62183994       1.85027660       1.05628299      -0.77399007
O       11.68883182       3.78479006      11.94537879       1.65444077      -1.16200829      -0.85631788
O        8.84269005       2.81791998      11.83003476      -0.38904545      -0.90539144      -3.53514710
O       10.70909997      11.79810004       8.16604999       0.04336215      -0.08155170       0.91613723
O        6.80024994      11.51470001       3.15978001      -1.15695766      -2.67464059       1.29628999
O        4.30699998       4.49117996       3.43313000       1.76704498      -2.14246573      -0.24743185
O        1.65344000       0.06668682       4.10240002      -0.96047122       0.57955361       0.47568282
O        2.15639997       1.95466003       1.66450001      -1.17695969      -2.62430048      -1.68384632
O        0.38404100       6.95432996      11.48100002      -0.51908573       0.07563015       0.34822406
O        3.71559997       8.83969002      11.59828079      -1.15111354      -0.65071744       1.21348391
O        2.60723994      11.89648475      10.28250004      -0.11575662      -1.49213726       1.49736585
O        2.30331004      11.01399994       7.10986000      -1.09401328       0.83942370      -1.71356345
O        0.23553401      12.43077981       0.82071795      -0.73588679       0.49108984       1.02298515
O        0.66802899       5.52986996       9.30797002       0.00126748      -0.02124306      -0.60224298
O       11.66269994       0.05667416       4.92585004      -0.81201116       6.72740235      -2.13100537
O        4.03176003       5.92087994      10.30539994      -1.57885821       1.13621690       1.45977825
O        6.86806000       8.33057998       4.00760003       0.44306762       1.62989904      -1.12988826
O        1.46617005      10.35780006       0.81886500      -1.00441288      -3.40877788       0.19921960
O        7.31817001       9.05836005       0.95867599       3.09554460      -1.79427837       0.96954796
O        7.62125002      12.03843973       5.53599005       0.46089583      -1.14383905       0.95447565
O        9.05678998       9.26329997      10.72149998       1.15234417      -0.28110049      -1.50930746
O        8.89541996       7.17068000       6.39461003       0.34581215      -0.32494191      -2.23221683
O       11.84539779       2.84931002       4.32424995       2.09597176      -2.25566626      -0.53172509
O        2.36544998       2.86330005       4.71602001      -2.66111134      -1.83897049      -1.52264125
O        2.79326999       3.04997000       9.28262995      -0.13833917       0.56918446       1.75609136
O        3.02659001      10.82220003       3.32155999      -0.86452536      -1.33183351      -1.78916691
O        7.60440999       5.44549999       3.45804995      -0.25321289       1.48293820      -0.19755962
O        7.96160997       1.49476994       7.50871998       1.74761516      -2.04193749       2.31616155
O        8.34718002       6.33338999       0.48180801       1.21099322       0.76598496      -0.36708618
O        8.82840998       3.73055995       1.40088006      -0.88135538      -0.35961800      -0.73796394
O        5.50369003       7.05885998       1.38537001      -0.87287195      -1.09683299      -1.92337889
O        4.74216004       9.79012000       5.41819006      -0.36894988       2.50440779      -0.39511510
O        0.49123698       7.48989001       2.57528000      -3.06838837      -3.00537459      -2.02449308
O        9.80112995       3.43223996       3.73784995      -2.31483697      -2.57104442      -0.14526969
O        4.45123003       0.58396499       3.07316006       0.32876160       1.05467158      -1.69096598
O        0.42033206      10.08300005       9.10646994       1.97524901       1.04739766       0.98341597
O       10.35209995       6.11805994      11.08559995      -0.12240859       1.20029344      -2.05739076
O        1.03950000       4.72818005       2.56652994      -0.09166258      -1.97264831      -1.94885664
O       11.46610000      11.12529999      11.17709997       0.96925736      -0.20943046       0.69486441
O        9.51280005      11.47809997       3.30203004       1.08150877      -0.47555741       0.03387923
O        6.30878001       2.11339006       5.15540996       1.54483227      -0.66282342      -3.02713517
O        1.33466002       1.75100003      11.32349998       3.71578576      -1.40862446      -4.25919147
O        2.55948995       5.00048005      12.18484175      -2.35409556       1.17983025      -0.17855628
O       11.34210000       5.36694002       1.25229994       0.84718115       2.71137309      -2.88192440
O        0.04740639       9.57707995       3.37626001      -0.49810239       1.64593824      -0.79182594
O        9.78791003      10.68989994       5.75293997      -0.03999414       0.02284195      -0.15798366
O       11.06902575       8.41107004       8.66882003       1.13153943      -3.03616839       2.78595441
O        4.40433998       0.05291005       6.07050000       0.37724224      -0.77460854      -3.98493408
O        4.50919001       1.37837004      11.57659583      -2.56318144      -0.29264061      -1.16954329
O       10.75620002       8.69720002       0.40617105       3.49786747      -0.55591414       3.12746065
O        2.53863995       7.16779000       1.11305006      -1.92270590       0.44591226      -0.28080232
O        9.37618000       1.40806996       5.37583999       0.68794885       0.33542074       0.41086400
O        0.65484106       0.82972203       6.89596994      -0.45075115       1.52718347      -1.29403878
O       11.14169995       2.34887000       1.45846997       1.36431222      -0.71809494       2.13438214
O       12.30314177      10.63090003       6.39672002      -1.12237427      -2.02848116      -4.20678058
O        6.59738000       4.23282006       5.75940003       1.49439722       1.39871744      -1.47873750
O        5.56829999       3.11693995       1.26244997       2.18529306      -4.41422482       0.06598200
O        9.29647999      10.85140005       0.28388199       4.12227415       0.04166745       0.52673455
96
Lattice="12.47671805 0.0 0.0 0.0 12.47671805 0.0 0.0 0.0 12.47671805" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.1094395 stress="0.026818041901363887 0.0047876894971603376 -0.006961975056426938 0.0047876894971603376 0.027155807284390005 0.01368700513121356 -0.006961975056426938 0.01368700513121356 0.0006096763161556177" free_energy=-2692.1094395 pbc="T T T" config_type=wetmd 
Hf       2.29156998       9.62774994      11.67912800      -0.93342307       0.12549308       0.21584416
Hf       8.51313996       1.53072000       0.48913700      -2.40961362      -3.25959103       2.81040333
Hf       3.97590995       6.68180005      12.14371407      -5.47037974       1.26005503      -0.62747450
Hf       0.82508599       5.55139006       1.23591998      -1.82643123       1.37294504       0.67627793
Hf      10.50120005       4.78515999       3.58052999       0.97265032       0.87428672      -6.63372506
Hf       9.87082997       0.72402195       3.48473001      -4.69607532      -1.31629368      -3.36392539
Hf       7.79165003       6.21939005       5.19431000      -1.57294804       4.26963739      -2.83480467
Hf       6.77083004       7.37896000       1.70073001      -3.17190585       1.53356868       1.95950037
Hf       7.78579995      10.90679994       1.40745003      -3.71023654       1.74058530       0.43365814
Hf       1.00241995      12.08987104       7.42163999       1.32257783       2.68839488      -3.42744849
Hf       9.53884995       0.23948199       6.79400006      -2.81333428       0.07674298      -1.01946375
Hf       6.70816997       3.75839996       2.65491996      -2.30864215      -0.88098067       0.57872593
Hf       8.49865998       9.25414996       4.33234995      -4.05403014      -0.18480010      -1.70987225
Hf      11.18049996      10.61129998       0.42421503       3.04436359       1.89842577       5.02114339
Hf       2.37806995       0.55391001      11.32009996      -1.97129840      -0.39269980      -1.68831590
Hf       4.59009998       9.90409003       3.34091001       1.59624346      -2.66079732      -1.25883837
Hf      10.29699997       4.98091995      12.04893805       3.33578091      -3.73738962       0.06183111
Hf       5.12957006       0.63921995       0.71046899       2.29408695      -1.65881979       1.67293385
Hf      11.51170005      10.69569999       9.64473999       1.52410770      -0.10382459       2.97362416
Hf      12.19139510       2.39439997       0.83425700       1.05075563      -2.23724856       3.24406336
Hf       2.90912997       2.79636003       3.05663996       0.60873816       5.03116768      -1.28164924
Hf       6.61953000       0.58995001       4.63840996       1.75346703       0.02599108      -0.07455270
Hf       1.89881999      11.98023500       1.79144997      -0.91970047      -1.22034395      -1.93612505
Hf       8.03475003       3.29200002       5.66798998       1.23728910      -1.00062171       0.93703302
Hf       2.18972004       4.46591995      10.87449996      -2.09179662      -2.39560623      -5.43490228
Hf      12.29553801      10.73580003       4.18066001      -4.07836285      -0.07451988      -1.13860073
Hf       1.86325997       8.57232003       2.53894999      -4.14953629      -8.57297333      -3.36403093
Hf       3.48595996       0.44888699       5.32437006       2.72982898       4.58402353      -6.75790796
Hf       0.06779649       1.30505997       5.04209005       2.60457018       2.96403570      -0.05022182
Hf      11.06150002       7.89247003       2.71947999      -3.26298825      -1.65597857       1.00970249
Hf      12.36248509       7.21244997      10.45019997       1.63095072      -0.58110640      -0.05758390
Hf       9.05710004       8.80746000      11.73399999      -0.17003653      -0.52595146       0.96341387
O        8.36118002       8.22500002       2.58918999      -0.49206662       1.29425235      -0.16453072
O        9.70754005       7.07134003       4.10403998       2.07508269      -0.72856756      -0.36275363
O        7.11081000      12.47208569      12.47468110       1.38588294       1.54015404       0.89800197
O        2.86742005       8.33616994       3.92903006       3.37274653      -0.22473951       4.68461907
O       10.57819999       0.66875196       1.45210994      -2.72138214       3.29022716      -0.36346816
O        3.12182994      11.61779994       0.40252700      -0.78914628       1.03426108       1.39111460
O        7.02915999       4.99946996       6.38085001       0.68821107      -1.91476992      -0.47677622
O        0.00646282       3.92296001      12.34986302      -1.56881427       2.37661839      -1.96448169
O        9.05230000       2.78206994      11.84515806       2.62049480       3.43423626      -1.48247713
O       10.78969995      11.73880003       8.20864004      -1.09058037       0.55781102      -1.50389528
O        6.49825006       9.84149995       4.02148004       1.41931169       1.82720832      -1.13967445
O        4.19044001       4.45014002       2.85198997      -0.05857515      -4.23697693       0.01501309
O        1.06670999       0.38135500       3.81853998       2.05042809      -5.27545641      -2.40839835
O        3.63404002       1.18145998       2.32197001       0.37355090      -1.92039491      -0.87957995
O        0.41080705       6.86909006      12.21190507      -0.85911929       0.01720508       1.90597718
O        4.08985994       8.77428004      11.93740006      -2.06266704      -2.60156822      -0.51828301
O        2.46404002      11.11289998      10.67789995       0.45150121       2.39332481      -1.94491420
O        2.90739995       0.10491597       6.87335997      -3.75304134      -2.65634929       7.72429662
O       11.87544105      11.30270005       2.18619998       1.52195237       0.89278031       1.88653651
O        0.99870701       5.79598002       9.89211999       2.19768096      -0.47614614      -0.21576443
O       10.42820002      12.05570006       4.91332995       3.85986580      -0.18225450       2.32966014
O        3.83459003       5.39466002      10.56379999       0.56355427       1.11146429       1.07710437
O        5.10003006       8.19044999       2.55223994       3.13589958      -1.38494849      -2.12594241
O        0.93046797       9.93253994       0.66695594       0.12699299       0.23510443      -0.50711843
O        7.33369996       9.19056000       0.39202996       1.09928174      -1.85967312      -0.86365875
O        7.89737001      11.83239999       6.33264995       0.40436338       0.38190949      -0.10178005
O       10.13999994       9.17690997      10.04530003      -0.31576778       0.23386407       1.65049313
O        7.36744998       8.11267000       5.57560000       2.41452712      -1.94899011       0.09797781
O       11.18679995       1.99056005       4.03161001      -1.97826050       2.57591069       0.18157270
O        2.11920001       2.42880003       4.77150996      -0.24350644      -1.52442604       0.55941432
O        1.84556998       2.41730997      10.56609995       1.05227826      -0.33933809       0.91271571
O        2.69006999      10.10319998       2.50763006       2.99690159      10.44152137      -1.39601374
O        6.94475000       5.72506996       2.94022994       0.87856658       0.76363146       0.91869153
O        9.06044006       2.11519997       7.15118005      -0.23894123       1.00080519      -0.14123105
O        9.13221001       6.21298999      12.18890200      -5.69467770       6.18233900      -0.07804948
O        8.53037006       3.43764001       3.15676999       3.28759035       1.22700602       0.30151782
O        5.49664995       6.38475996       0.45229800       5.06870078      -0.99113485       1.53959764
O        4.41932003      11.42720809       4.48358998      -0.09121516       2.55469460       1.59241490
O       12.47242631       6.57257000       3.10051996       0.31633916      -0.05076024      -0.09645644
O        9.28714003       4.97906004       5.03414001      -0.21507242      -3.67695094       3.18433415
O        5.36453997      11.36850002       1.40398999       1.17282055      -1.54132550       2.33408242
O        0.71858198      11.54915504       9.07717995      -0.18351022      -0.74843340       2.62605224
O       11.10419996       5.82354995      10.51180002      -3.41694848      -1.37986193       0.37439240
O        1.31320003       3.05180998       1.86722994       0.97484427      -0.29155348       0.57951080
O       11.70960002      11.69150004      11.54509998      -0.57676240      -0.55466013      -5.31428310
O        8.98690004      11.18759996       2.94106001      -1.44820131       0.42444664      -1.06665002
O        7.37549996       0.75019898       2.74086995      -0.01868548      -1.65312494       1.43957104
O        0.91698700       0.57980806       0.23977095       0.76830612       1.30070089       2.50422279
O        2.24442995       4.99521003       0.12068305       2.89736026      -0.36891051       1.48389996
O       10.76790001       5.75204001       1.61157999      -0.55224120       0.61267553       0.21769632
O        0.09477365       9.21762000       3.09990997      -0.00293359      -1.76041803       1.12572117
O       10.33450000       9.63415998       3.89590000       4.52384817      -1.01436929       1.31654673
O        0.62554097       9.13034000      10.23429997      -0.75041119       0.31843361       0.31762083
O        5.05412996       1.55043996       5.72824005      -0.26435563      -3.20396621      -1.30737502
O        4.17958002       0.92189996      11.58269994       1.86738327       1.55936897      -0.32162204
O       10.54959999       8.69539998       0.45511000       0.10854314      -1.11010052       0.61778571
O        2.28258999       6.91759006       1.35809999       0.96948841       1.23082007       0.35118668
O        8.48386996       1.34480006       5.06059003       1.16629100      -0.77388997      -1.86172887
O        0.46727305       1.61232997       6.80407002      -0.47755422      -2.69834299       3.31728791
O       11.39439994       3.54402000       2.26610999      -0.79430428      -0.16443637       0.27428778
O        0.72470106      10.72570000       6.03351003      -1.15593505       1.11152019      -1.05971520
O        6.60638004       2.67506000       4.41023998      -0.62804179       1.46454700      -0.16852323
O        6.87389996       2.46318000       1.12321005      -1.40493780       1.37363946      -0.63409132
O        9.23483002      10.89149999       0.06349789      -0.05760483      -1.49144943      -1.16039381
96
Lattice="12.41836638 0.0 0.0 0.0 12.41836638 0.0 0.0 0.0 12.41836638" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.97070367 stress="0.01968146038372151 0.003371971791288793 0.004281402387818441 0.003371971791288793 0.03646233396592077 -0.009229170559620739 0.004281402387818441 -0.009229170559620739 0.01132794608558053" free_energy=-2699.97070367 pbc="T T T" config_type=wetmd 
Hf       1.74993000      10.38339998      11.01689996       3.76299575       1.07386560      -0.98254756
Hf       7.52659999       1.86128003       0.48537297      -1.27512612       1.82690520      -0.13219780
Hf       3.96088006       5.62306002       1.32609004      -7.27982957      -1.95651807      -2.11513895
Hf       0.55770498       4.16859002       1.29728005       0.98211260       1.54462169       3.59036845
Hf      10.79610004       4.65276002       3.66734005       1.59035476       2.05721212       0.01230467
Hf       9.60939002       1.30567002       2.99254999       4.14484472      -0.00831275      -2.55055911
Hf       8.07428000       6.45837994       5.11035000       1.18002653       0.28293634       0.66294665
Hf       6.52591002       7.56966999       1.59316005       0.44507354      -2.22408049      -1.91670546
Hf       7.78519000      10.78960002       1.05868995      -1.74452091      -2.81316198      -1.74955435
Hf       1.26307006      12.01073835       7.56611002       0.43820889       1.32100668      -0.64759555
Hf      10.27500006       0.70107900       6.46004003       6.43098381      -5.72053692      -1.21195490
Hf       6.76856999       3.60756996       3.26155006      -0.36779290       2.51705819       1.99160571
Hf       8.48729003       9.87359002       4.33697003      -1.62335708      -1.29503818       1.90444876
Hf      11.25740001      10.40570001       0.52231500       0.78234380       0.55396094      -0.42505397
Hf       2.09175994       1.23662999      10.38799999      -1.67882675      -1.14265297       1.00166061
Hf       5.02774998      10.54390003       2.96744999      -4.37618257      -2.65773662      -1.87561261
Hf       9.05638998       4.88182002       1.05086005       0.27153284       2.12984964      -2.63609997
Hf       4.84951004       0.00372961      12.11653736       1.36354745       0.01150221       0.60859055
Hf      10.99150006      11.60380003       9.95665002       1.39031068      -1.45015456      -2.79307820
Hf      11.71050000       1.64445001       0.25333194      -0.96247658      -1.88581360       1.93235970
Hf       3.64662001       2.29624002       2.32651997      -0.47829697       2.17531974      -2.86903426
Hf       7.25998003       0.31651498       4.49666998      -2.74595601      -2.56921593       1.46794371
Hf       2.05541995      11.97109035       1.52398999       2.42009210      -2.87167985      -1.62233506
Hf       8.34336005       3.34290998       6.12284996      -0.91266319       6.40839479       0.24357661
Hf       1.56772003       4.78657997      11.02469994       0.80458561       0.19773639      -3.28818186
Hf      12.34146155      10.35770004       4.61655999      -1.99347149       1.02660114      -3.40423790
Hf       2.98231005       8.31758995       2.55051004      -3.33639437      -3.18161641       0.39818756
Hf       3.52319995       0.46002795       4.88868999      -1.86708957       3.48500607       5.87793042
Hf       0.32844803       1.28800005       3.79832004      -0.86229608      -1.17379489       1.07434032
Hf      11.06660000       7.64354996       3.29014000       1.46081955      -0.06470200       1.81402373
Hf       0.23519504       7.67916000      11.62010000       0.45010581      -4.49942219      -2.40002637
Hf       9.56932005       8.15306994       0.06127706      -3.95485835      -2.20324611      -0.90912392
O        7.00660996       8.86102996       2.88041003       1.09064736       3.91614849       1.65816728
O       10.04830005       6.88064004       4.81783998      -0.23041175      -1.89662103      -1.22475613
O        7.56375003       0.01878415       0.05042565       0.87883328      -1.30768192      -1.70958271
O        3.71119005       9.27997000       3.93107995       2.52776988       0.49534365       1.90940171
O        9.71825004       1.66525003       0.95673702      -1.28958530      -0.22727881       2.57241750
O        3.27450006      11.25230003      12.26603935      -1.66433009      -1.21073982      -1.56803820
O        7.99968995       5.44108003       6.77923004       0.10223196      -2.22436419      -1.29805990
O        0.19580498       3.22387000      12.00375637      -1.31306575       1.61934571      -0.39778814
O        8.23218996       3.57637005      12.18465434       0.58102529       0.95443030       1.08564266
O       10.70300005      11.77013734       7.92715999      -1.06334913       0.55555545       1.82091617
O        6.03885002      10.98780000       4.33982998       3.71540724       2.12303048       2.86098026
O        5.02926999       3.67107003       2.53307006      -1.88885377      -0.30785392      -0.07179296
O        1.32649003      11.73579994       3.33322999      -3.71434329       0.89789514       2.97428955
O        3.80891005       0.61138598       1.19287003      -2.06820700       2.36409418       1.59269845
O        0.53530896       5.62703004       0.13512698      -0.22948811       4.80746289      -1.57809754
O        2.17876997       8.60045004      11.29210003      -2.84714076      -1.87136900       0.69763829
O        2.51294995      11.30060003       9.38309001      -2.01070655       0.47078368      -0.83976995
O        2.78218001       0.56910803       6.80473998      -1.60388692      -1.80710412      -0.25805053
O       11.57079996       0.36925603       2.07319001       0.33387087       0.90502167      -1.14177771
O        0.72780096       6.11272005       9.90932996       0.18444629       1.26228015       2.99716947
O       11.11670004      12.32285548       4.47525997      -0.24392478       0.20417661       0.76346218
O        3.11679003       5.62125004      11.76563233       0.18375673      -0.40608273       1.36531710
O        4.55504002       7.87901994       1.52214003      -0.66219899      -0.55174121       0.26117720
O        0.83788494      10.91980001       0.27136006      -3.76362191       0.67358793       1.90258102
O        6.90015997       9.02212001       0.23193001       2.52698686       1.35595121       0.66340652
O        8.48379004      11.56720000       5.70319996      -0.82015710       1.29756247      -1.79934730
O        9.43760999       9.89987995      11.22450003       2.78657529       0.62009874       2.42427635
O        7.80960997       8.31301999       5.34235005       0.04649419       1.88895001       0.03554251
O       11.27000005       2.56215996       3.95794001      -4.32809102      -0.90219986       1.11893380
O        2.57721003       2.16165001       3.95879998       0.28764970      -2.37108365       1.02633348
O        2.00589998       2.91669004       9.70005999      -0.23381586       1.75860081       1.24251149
O        2.61452001      10.02050004       1.91859004      -0.56158795       2.05673025      -1.77300319
O        7.20021006       6.15416995       3.28614004      -0.02853003      -1.54901096       0.25187108
O        8.97062999       1.77491004       7.04250003      -2.40756866       2.35310575       2.80037612
O        8.09027995       6.76313000       0.59184295       2.78868417      -0.90416460      -0.27557628
O        8.60349999       3.81920997       2.52767999       0.22908319      -0.23379826       1.85532769
O        5.64388996       5.62724997       0.90417902       6.10981279       0.90454392      -0.15790927
O        3.56268998      12.19874633       3.25184001       2.51766858      -3.48606275      -3.94700024
O        0.04340008       6.23851003       3.08503006      -2.23493263      -3.06263107       2.05860907
O        9.90432002       4.26133995       5.33169000      -1.85340831      -1.26797314       0.18581077
O        5.90327002      11.09710001       1.30565996      -2.00128129       0.99767934       0.72142807
O        0.36262698       0.20400098       9.28605004      -1.51043614      -0.50024722       2.50052804
O       10.54130000       6.86762000      11.49229999       1.81797478       1.65401158       0.11820366
O        0.51648197       2.70477000       2.58778004       1.84592655      -1.20753418      -2.06137804
O       10.73550003       0.27343504      11.53150005       1.35480197      -0.86987696      -0.78413429
O        8.40773996      11.65670004       3.06284999      -0.38058316       2.30836113      -0.47526115
O        7.11877004       1.71840002       2.48850005       0.91834178      -1.00941660       0.94829690
O        1.29837994       1.29080996       0.06580604       0.36613248      -3.41025861      -0.56663118
O        2.57833997       3.67314005       1.27652995       1.22852605      -0.76133756       0.63128799
O       10.26059997       6.43146996       2.16218996      -4.02703814      -2.63498183      -3.12364118
O        0.17430705       8.85956000       3.30911004       2.09539833       3.05614887       1.62154765
O       10.32429998       9.40144001       4.58058994       1.71774676       1.42560449      -0.76371795
O       12.14827933       9.81143001      10.81029995      -1.30977065       0.75162582       0.13171179
O        5.28190998       0.91024403       5.07808994       3.69012135       0.94127527      -0.38850951
O        3.86771995       0.87579796      10.76429996       1.14432318       0.75452963      -1.24016967
O       11.56609998       8.45799001       0.92779503       0.26023732       1.70074778      -2.17454047
O        2.43119997       6.16973004       2.58771994       2.38377269       2.33209393      -0.76739005
O        8.50433002       1.93835002       4.57721997       0.12875150      -0.84021153      -0.18385218
O       12.28887834       1.24632998       6.65841002      -0.71246234      -1.92570238      -0.67370319
O       10.86760003       3.94461001       1.83591005       0.90399973       0.57605355      -2.60156424
O        0.78158205      10.51530004       6.26880998       0.61498738       0.72980029       1.21776415
O        6.52781997       3.85388006       5.16368999       2.13943809      -1.59250357      -0.88075673
O        5.55911996       1.79155997       0.21199095       2.13969089       0.76310290      -0.16341897
O        9.44983997       9.79237999       1.56690998       2.90286294      -0.03019581      -0.17765676
96
Lattice="12.3756148 0.0 0.0 0.0 12.3756148 0.0 0.0 0.0 12.3756148" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.33131864 stress="0.033149680784556865 0.0013530549203230517 -0.00847067821600309 0.0013530549203230517 0.022287454657882875 -0.0018891482628729669 -0.00847067821600309 -0.0018891482628729669 0.013505246736902081" free_energy=-2688.33131864 pbc="T T T" config_type=wetmd 
Hf       1.44679996      10.32209995      11.19600003      -0.63793794       4.63513913      -1.93118900
Hf       7.48792996       1.98067000       0.75949198      -2.63850007       2.51543636      -1.85918533
Hf       4.11609000       5.70579997       0.88119501      -4.69563501      -0.31175012       0.92338089
Hf       1.07627999       4.19965003       1.33909003       2.99476420       3.64047153       2.10107099
Hf      10.61570003       4.37195002       4.38370995       2.20332884       4.01940713      -1.47723682
Hf       9.33318994       0.74772004       3.09831004       0.19196638      -0.24532400       2.59965010
Hf       8.58389003       6.94640994       6.06692004      -1.63593741       0.27989878      -6.82601857
Hf       6.89925996       7.39125005       1.45024001      -1.76071515       0.13479005       1.69162673
Hf       7.85105006      10.66129996       0.67893798      -5.21824298       1.92347414       1.90475938
Hf       0.32921994      11.77327482       7.71697995       4.09707549      -1.57832503      -3.73617658
Hf       9.54928006       0.24655504       7.04746005       1.97347093      -1.94778856      -2.85926401
Hf       7.51872000       4.44816005       4.12121994      -4.37641194      -1.77134166      -6.01760753
Hf       8.36597006       9.92369005       3.96696001      -0.22114882      -0.40223275       1.22837366
Hf      11.63059994      10.55440002       0.91676797       1.73208739      -1.97145308      -0.70538498
Hf       1.53708997       1.23295998       9.96346998       3.76755838      -1.48485802       1.24860297
Hf       4.89204996       9.67702994       2.64346003      -2.46950111       0.89092165      -0.98566051
Hf       9.88975995       4.58676001       0.88052598      -3.00594247      -3.08924500       1.75261570
Hf       4.96672999       0.68525796      11.76925386      -2.45970321       3.10819610      -0.19010808
Hf      10.92070003      12.19558376      10.59130002      -2.30304284      -6.17053290      -1.76227626
Hf      11.72440005       1.47872001       0.75713999      -2.10176787      -3.80211238      -1.63541960
Hf       4.40963996       2.28829004       2.44304995      -3.10131111       2.58208524       1.06797523
Hf       6.08943995       0.22095497       3.61946995       1.23548278      -0.89410885       4.97343238
Hf       2.09747006      12.21093076       1.19409003       4.07704487       0.02930455       1.68770388
Hf       9.20492004       3.89844997       7.28811997       3.52445644      -1.34932286       0.57526411
Hf       2.29520998       4.07018996      10.29469997       1.81005558      -0.46198258      -0.29612282
Hf      12.03315877      10.93250005       4.27900000      -0.30395663       0.48325210       1.43801001
Hf       2.17714996       8.41878002       2.22321002       1.19624583      -1.03374018       1.22173952
Hf       3.43640998       0.90487897       5.43481002      -4.35941404       2.17068007      -2.27943432
Hf       0.25893994       2.02145000       3.79348000       4.88742755      -3.57098856       1.81860995
Hf      10.63619999       7.49632001       2.54891999       3.81337328       3.98260332       0.31619914
Hf       0.37208499       6.76385997      10.80480004       0.97754536       0.95788601       0.19840313
Hf       9.24171002       7.99274998      12.29426407       5.25122840       1.06039389      -0.27943470
O        6.72642002       9.09354000       2.28862999       1.93471373      -0.23153435       0.89963472
O       10.09779998       6.32344995       5.01675000       0.69995822      -0.44298070      -1.77811475
O        7.21630997       0.28095999      12.24223278       1.93826748      -2.07563645      -0.96560690
O        3.86272998       8.60593001       3.82091006      -1.90654371      -0.46596693      -1.82941746
O        9.41612995       1.95058005       1.47199003       2.04639947      -1.08967590       0.71867151
O        2.97746996      12.20041285      11.51169999      -1.72386513      -3.72364105       1.91405936
O        9.03355997       5.97147002       7.50068997       1.30371057      -3.30632255       5.40097839
O        1.46552996       2.60754006      11.32039996      -1.56227928       0.83932790       1.61081217
O        8.07359999       3.82605002      12.36756075       4.05750050       0.65014305       1.77120823
O        9.99943995      11.91418876       8.69889006      -1.66350001      -1.63659730       1.66237422
O        6.12871000      10.66839998       3.86238000      -1.45911936       0.46726524       0.39847724
O        5.91734997       3.29663001       3.45983999      -0.15597090       1.07798047      -0.45715029
O        0.96033100      12.21695484       3.68540995       0.59641304       1.63202905      -0.08418717
O        3.73301003       1.35329996       0.83540895      -1.41367010      -1.96052049       0.30464791
O        0.71104503       5.52834999      12.21795677      -0.91178739      -0.63277629      -1.15167594
O        1.10293001       8.58644003      11.01729999       1.03747649      -5.53761536      -0.60553403
O        1.33130998      11.05540005       9.27614999       0.80345142       0.14236497       2.60541321
O        1.51610996       0.64338099       6.74404995       2.71395478      -0.95056700       0.38486342
O       11.42369996      12.11867575       1.96855996      -2.05022543       3.27233503       1.32121941
O        1.66695002       5.72473999       9.56203004      -3.02842450       0.93171571       0.37709613
O       10.54609994      12.23197475       4.60983001      -1.08394563       1.50131745      -1.83109580
O        3.36630002       5.19555004      11.53199995       1.36316369      -0.13878228      -0.33015360
O        4.70963006       7.70610995       1.31048999      -1.80493139       2.60700018      -0.67305086
O        1.17577004      10.01990006       0.99628402       2.28540813       1.20119195      -1.59153588
O        7.32397002       8.23674005      12.11618776       1.67807609       0.98835007      -1.61173581
O        8.07403005      11.40560000       5.02794003       1.41817075       1.54675105       1.51291076
O        9.97651994      10.51500002       0.10819703      -9.12344175      -0.16580245      -1.20363559
O        8.77615003       8.72645006       5.57263997      -0.71631010       1.83542708      -0.50273942
O       10.82030000       2.73074005       3.61891998      -2.08674753      -7.18338779      -1.90514959
O        2.66344999       2.76674999       4.36379004       0.56451047      -3.64129805       0.52337987
O        1.90939005       2.61424999       8.83337005      -0.02592870       2.12487994      -0.19129434
O        3.04803002      10.73900001       2.38239000       0.30380488      -0.80421669      -2.20697329
O        7.32510994       6.31501003       4.35435004       0.32744951       0.67195471       0.86819711
O        8.92901004       1.95104995       7.49848005      -0.66420106       2.15603461       0.71943588
O        8.87971994       6.31017005       1.16688001       1.08001135       2.58474768      -1.95791496
O        9.11878997       4.39147998       2.84829997      -0.66469684       0.18744099       1.03951282
O        5.84644005       5.88309006       1.56463004       2.80448534      -5.14559967       0.84043307
O        3.84122005       0.44073797       3.46893000       2.33169241       1.58338134       0.99689877
O        0.31330997       3.86684995       3.42352003       1.59429103       2.80184367      -1.32244338
O       10.73160001       3.45470002       6.02175994      -0.88898833       1.17642655       3.02774514
O        5.70996004      10.80960005       0.75539206       1.84182127      -0.06719963      -0.62548290
O       11.89116777       0.69993903       9.39366005       5.56297410       2.79965020      -2.05661625
O       10.92080002       7.67850998      11.07270005      -2.18450721      -2.23925260       0.33106837
O        1.04574997       1.54430000       1.93933000      -0.82899414       2.13689451      -0.63820665
O       10.37680005       1.22834004      11.55379997       0.20873524       2.39336046       3.02371558
O        8.05538000      11.51820003       2.49866002       1.97451138       0.93488837      -2.02054833
O        5.89174000       0.96206198       1.88301006       0.93109355       1.45064380      -0.55928279
O        0.57275298      12.36095069      12.12384480      -1.64865436       0.91277272       0.71528207
O        3.30425004       3.78613000       1.46016996      -0.79207136       0.98466151       0.89082606
O       11.30890004       5.60146005       1.95616999      -0.74487983       1.20283322       0.57107490
O        0.49933106       8.21382004       2.84420005      -0.68356832      -0.54913923       2.41195585
O       10.70440002       9.53728995       3.70498000      -2.20982242      -1.32876060      -1.24452634
O       11.74549998      10.38890006      11.22879999       2.80271791       1.14054839      -0.96199048
O        5.23864997       0.77694394       5.72817001       0.79452928      -0.05199288      -1.08626354
O        3.80667006       1.58413995      10.29459998       1.10375731      -0.35712229       0.49711355
O       11.49509995       8.67536006       1.11697002      -3.99868502      -4.96561101       0.59752833
O        2.04653005       6.21010999       1.82176995       2.22562512       0.61059374      -0.69573987
O        7.72587999       1.65604005       3.74553996       1.80440661      -1.59657515      -0.33435984
O       11.49400001       0.28839997       6.74858004      -6.37041424       3.63897808      -1.15789238
O       11.84458979       3.30738999       0.55441999      -1.95348429       3.56477422       0.37451452
O        0.36472496      10.55799996       5.95694996      -0.25706545      -0.43943446       2.06660185
O        8.26798996       4.25447995       5.79592997      -0.89728726      -0.62173647      -0.17931515
O        5.92682004       2.60306999      12.04052486      -0.51013945      -2.84018751       1.08518789
O        8.91788003       8.74737005       1.94062003       1.43712625      -1.88940829      -1.61010339
96
Lattice="12.33300914 0.0 0.0 0.0 12.33300914 0.0 0.0 0.0 12.33300914" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.01901542 stress="0.045372332978933456 -0.008165409325138994 0.0014156785653678164 -0.008165409325138994 0.02292922211763184 -0.0006022124573995032 0.0014156785653678164 -0.0006022124573995032 0.04214175607323904" free_energy=-2692.01901542 pbc="T T T" config_type=wetmd 
Hf       1.56695000      10.26200005      11.03320001      -0.65502626       0.64947073       0.53127196
Hf       7.79814996       1.68461998       0.87805303       5.55464847       2.66090929       3.72988330
Hf       3.92023997       6.15614003       0.87946405       1.19709612       0.62474782      -1.97086257
Hf       1.22097000       4.61577001       1.52496005      -0.89036903      -0.39271355      -0.01842673
Hf      11.31670000       4.90705003       3.81122998      -1.03607322      -2.77653771       2.13924846
Hf       9.81302006       0.58870694       3.17320000       0.40624914       2.34280163      -1.11984139
Hf       8.44791998       6.55755000       5.65225003      -1.00460236      -4.43840353      -2.20798795
Hf       7.22022996       7.51670995       1.31617997       1.95228160      -2.28144143      -3.92537455
Hf       7.33933995      10.80170005       0.68334996      -2.10637424       0.32926386      -0.58603250
Hf       0.76639403       0.01087241       7.74112003       2.26544690      -0.08367570       1.85622622
Hf       9.98589999       0.46219900       6.37816996      -1.59132340       0.91837370       5.02130773
Hf       7.00989999       4.28059002       3.01982004       1.00310075       0.92950701       1.99403691
Hf       7.64027006       9.62081998       4.30157994       1.27068225      -0.48398100       1.54259667
Hf      10.90290004      10.82020006       0.72484499       1.24486011      -2.48164886      -5.00727756
Hf       2.20959006       1.00425005      10.95700002       2.26361201      -3.61652804      -3.10724836
Hf       4.49895002       9.33381001       2.17746997      -2.67477035       2.99996284      -3.34730761
Hf       9.55746001       4.75250004       0.52269106      -3.37171535      -0.59604087      -0.47813767
Hf       4.97451998       0.68219497       0.84117301      -7.79176821      -1.32813183      -1.86864063
Hf      10.02559994      11.96106310      10.07950000       1.96618991       0.73869300      -1.24133069
Hf      11.59349996       1.43359996       0.04179435      -3.80006776      11.57310270       1.80831931
Hf       4.10830997       2.69812004       2.82850004      -2.43787346       1.52960788       1.60180569
Hf       6.50105002       0.45723595       4.32312003      -0.93722362       3.38243262       3.10658159
Hf       1.46853000      12.09061014       2.25881998       2.38630155       0.29649875      -0.67965745
Hf      10.36540000       3.82392003       6.52879004      -1.27570008      -0.47791886      -2.80452845
Hf       2.93612997       3.85011004      10.40409999      -1.53080488      -0.66324092      -0.62467963
Hf      11.81093412      10.66119995       4.83926004       0.59698235       1.42121633       0.37110515
Hf       1.40808000       8.26138001       1.58185999      -0.66467838       2.41182785       0.77376888
Hf       3.51267003       0.51737195       5.43717999      -1.63294627       2.30973652       1.13497636
Hf       0.48092495       1.96879003       4.41475996       2.90814844      -0.79019301      -0.67144058
Hf      10.55119999       8.04195000       3.35613997      -0.94214808       6.37373247      -6.58273695
Hf       0.75381202       6.18164001      10.70620001       3.10699322      -0.11333224       2.29256380
Hf       9.74796997       8.26410005      11.44529998      -0.60479897      -0.74554671      -1.73812647
O        6.64593994       9.15681998       2.16969006      -3.68340679       4.42004575       2.19468009
O        9.97802006       6.66615004       4.22328001      -0.32147149      -4.05634323       5.36496981
O        6.70838998       0.55728095       0.00204703      -1.14807999      -2.96326712      -3.56550468
O        3.06936001       7.86371002       2.52044997       0.91038309       0.35320683      -0.36119678
O       10.03469998       1.23735995       1.34118995      -1.89500791      -0.92713304      -0.41076816
O        2.71990001      11.69900811      12.23422803      -2.33918659      -0.69315485      -3.56119507
O        8.96728001       4.99938998       6.95930999      -0.32822173       3.48671017       0.44003107
O        1.19611997       1.92464994      12.10541715      -2.16986083       1.99890959       1.96173674
O        7.89239006       3.51341001       0.38676699       1.67277960       0.89323700       0.43774435
O        9.52628006      11.89653618       8.22291002      -0.69134074       0.95721341      -1.74620537
O        6.25613003      10.93879995       4.58518994      -0.48123953      -4.03464624      -0.99565758
O        5.41122998       3.59772006       4.01367003       1.87548161      -0.12040782      -1.31143186
O        1.00875998      10.95619998       3.85926002      -2.98127412      -1.45863933       0.95579535
O        3.33942997       1.29573998       1.77762000      -2.48035098      -0.29591851      -1.35295951
O        1.21907997       4.31695994      11.68020003       0.56852565       2.41969858       0.62937215
O        1.58604002       8.40151000      11.67440006      -0.35314724      -0.47405399      -1.02787795
O        1.61037996      10.49550005       9.09207995       0.00814505       0.76901913       3.09506072
O        2.64507996      11.88394010       6.79322000      -1.70473376      -0.65666473       0.69445330
O       10.75440000      11.05960005       2.52714001      -1.12618549       1.39413441       3.73859880
O        1.88796997       5.24937995       9.42529997      -0.29351521       1.14125694       0.38587796
O       11.24809998       0.30689596       4.77612996      -0.95549646      -1.07563854      -1.93400110
O        4.15422996       4.72845005      11.63589998      -0.38938401       2.32948032       1.80551458
O        4.56331994       8.48851001       0.40892497       0.62952843      -2.46193645       2.31046980
O        0.49209002      10.23160005       0.75069103      -0.59779066      -1.44397107       1.10126310
O        7.72312999       8.92594001      12.15428916       1.01880413      -0.05322993       0.13919873
O        8.41688001      11.91085110       5.01588995       2.64459927       0.90853114      -0.80591196
O        8.82635996      11.37479994      11.94375717       1.29378119       0.08143935       0.52914465
O        7.53265000       8.27427996       5.88507998       0.73042819       1.75920909      -2.40263225
O       10.98129999       2.67324004       3.81866000       1.89536696      -0.75289088       0.38492855
O        2.22069001       1.99057000       5.75575000       0.07534112       0.45429522      -1.08683954
O        2.76905001       2.20565003       9.25622996      -1.90977898       0.65278298       1.98784608
O        2.73333004      10.61839996       2.25019994       3.16144723      -3.83066237      -0.49249045
O        7.20863003       5.80455998       4.36854004       1.15018477      -0.76421247       1.25793761
O        9.06253006       2.32216996       6.58704995       2.93706650      -2.84290711      -0.61839499
O        8.52257994       6.27947999      11.97857215       1.92208746       2.49222417       0.40344173
O        9.14343004       5.26656995       2.25922006       0.87845539      -0.97377500       0.30789982
O        6.58392994       5.73305998       1.79525004      -2.92316732       0.06107671      -0.71886944
O        2.12277998       0.53584606       3.87237001      -0.45286021       1.86889188       0.17924424
O        1.63141995       3.32769006       3.07682000      -1.08891155       1.71538039      -1.23049883
O       12.03928817       4.70470001       5.65760996      -0.21688100      -0.25319394      -1.21209716
O        5.09922002      11.03889995       1.01942002       2.61781920      -0.65507275       0.66694618
O       11.89134817      12.28015850       9.39684994       1.19663177       0.50678672       0.17793414
O       11.40639995       7.04833002      10.64829999      -1.57847251      -0.14488318       0.36093877
O        0.00138722       1.30736002       2.38337005       0.75496473      -2.60586126      -0.93601279
O        9.98320005       1.44468006      10.77890002       1.21403448      -0.39291828       1.97921613
O        7.92983998      12.15561311       2.07235006       0.39204494      -3.02249967       1.13197122
O        4.73175998       0.51654601       3.44672000       2.02637677       1.00144538       0.46233831
O       12.07006310      12.17708513      11.99219914       0.96391824      -7.89394791      -1.22803355
O        3.64793995       5.02234998       2.29639002      -1.27115217      -2.16136554      -0.61483882
O       12.30421452       6.10009995       2.39199995       0.91932192      -2.62375932      -1.26598036
O        0.06087092       8.39689005       3.13463999       1.01374451       0.93425288       0.08130170
O       10.06619996       9.61108997       4.54095995      -0.99749818      -1.60726540      -0.18590200
O       10.72789994      10.10309996      10.92569995      -0.97700454      -2.01555079       0.41110082
O        5.38922000       1.00842995       6.08307004       1.15836570      -1.25499936      -3.63969694
O        3.82938996       1.65828001      11.41539996       3.33377391       1.02242710       2.32575257
O       10.27639995       8.54368000       0.80198204       1.57438140       1.17096218       3.29114758
O        1.93219996       6.51859003       0.70840398      -0.01961356      -2.75029844      -0.76565585
O        7.94545999       1.92351999       3.02447995      -0.53830673       1.09029645       0.49615088
O       12.12493919       1.45651999       6.88463004      -2.05155391       2.19253291      -1.37309267
O       11.18580003       3.67672001       0.52193800       1.45541450       0.78537582       0.48800663
O       11.74059995      11.42890004       6.87191002      -1.29699948      -4.12472184      -3.82423482
O        9.78768004       4.31514995       4.64566004      -3.56247632       0.55221294       2.87040452
O        5.50541002       2.45924001       1.51312998       2.89881771       0.86169454       0.14941134
O        8.23401997       7.90469002       2.79685996       4.75802568       0.88850963       3.54609620
96
Lattice="12.23922362 0.0 0.0 0.0 12.23922362 0.0 0.0 0.0 12.23922362" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.76629094 stress="0.028456732234199384 0.015971328196777046 -0.0006643716967162477 0.015971328196777046 0.049371611233786895 -0.0004686565951917803 -0.0006643716967162477 -0.0004686565951917803 0.027653176013689093" free_energy=-2696.76629094 pbc="T T T" config_type=wetmd 
Hf       2.39157000      11.61631164      11.27679998      -0.69012038       0.37484214      -1.67348523
Hf       7.75370997       2.52175997       0.56941299       8.45116008      -0.48575346      -3.77515361
Hf       3.92766000       5.35482997       0.96991000      -0.54171681       4.20396499      -2.17252545
Hf       0.43272399       4.95031996       0.85933804       1.08254456      -1.34941013       6.04647578
Hf      10.30460002       3.76105002       2.79021999       2.75872892       2.12782306       2.51550863
Hf       9.80767995       0.60771295       3.01541999       3.29605342      -1.30747216       2.03427897
Hf       7.89106000       6.23839005       5.28428002       4.03385849      -1.69283532       0.64430540
Hf       7.47668995       6.58709997       2.15332996       0.27648577       1.72894455      -2.85856132
Hf       8.33930994      11.30589996       0.89637295      -4.49721115       2.07053351      -1.19979845
Hf       1.20064005      11.65893461       8.07118001      -3.29244104      -1.74241685       0.23588612
Hf       9.74383000      12.12965062       7.23893006      -0.56543733      -2.86232575       1.14999395
Hf       6.09967999       2.87399001       3.20168996       6.04882696       0.66572867       2.90487395
Hf       8.06984005       9.76130002       4.07834002       0.11327367      -2.31857857       1.10369855
Hf      12.17896796      10.60080000       1.04809000      -1.80795792      -2.62108537       1.31159713
Hf       2.34463000       2.32772005       9.96914995      -2.94115468       0.38740007      -0.60301894
Hf       5.15511999       9.57513005       2.92355006      -2.46055518       0.14870546      -4.26520370
Hf       9.56484005       5.52609000      12.07590464       1.77847201       2.96773966      -2.09428542
Hf       5.25038998       0.05308445       0.16889394      -0.79813410      -1.79006802       1.95226092
Hf      10.17670001      11.72282764      10.40620002      -0.40306011       1.64874340      -1.58337410
Hf      12.09699466       1.94731005       0.28390397       0.25327159      -0.18805497      -0.03951025
Hf       2.77182995       2.37412005       2.33236006      -1.84886550       0.41414637      -2.85375490
Hf       6.87106000      12.22980921       5.20019999      -1.74428431      -0.82579262       0.34692313
Hf       2.45497995      11.49400006       2.95201004      -0.68612001      -0.02351931      -1.91820827
Hf       9.11279999       3.16615998       6.06500003       2.78156264       2.72412848       0.17967473
Hf       2.03118997       5.75651003      10.26169995       1.47414896      -1.06365944       1.68535586
Hf       0.47940500      10.01570000       4.76150998      -3.44371609      -1.23978130       4.20523864
Hf       2.39104995       8.41735996       1.13375000       1.62048004      -1.76630057       4.13809185
Hf       2.90548998       0.96772995       5.33421997       1.75869467      -0.77482607       8.24104988
Hf      11.99135168       1.80581006       5.26591997       0.03060018       1.02708772       3.91998175
Hf      11.04269998       7.35111001       3.01719994       2.62911821       0.06402776      -0.79923535
Hf      12.01402362       7.89172998      10.86159999      -0.69015081      -0.07488622      -1.64798199
Hf       9.23864001       8.76733003      12.12034661      -1.57107396      -1.03281350      -0.62338823
O        6.54156002       8.29439003       3.11591002       2.67282262      -2.33268755       1.34075538
O        9.87193000       4.75980995       4.42744001      -3.07716040       1.13288292       2.24154854
O        7.21554996       0.56688804      11.99160001      -2.13614632      -0.36952598      -0.54529721
O        2.29161006       6.28844003       1.76327998      -0.24269029      -0.24301253      -0.92920368
O       11.79720002       1.60596006       2.24403999      -3.07440918      -0.86742413       2.03200400
O        4.12948002      10.75730002      11.65899997       1.47614311       2.73038839       0.59546701
O        8.04233999       4.66183999       7.03275997       0.69188441       0.96007189      -4.30907391
O        0.79023000       3.30311996      11.09349998       1.94087039      -0.35583764      -0.62108085
O        8.38794005       4.21014997      11.86820000      -3.35055795      -3.30411175      -0.65533875
O        9.20917004       0.53080203       8.97491999      -0.59051388      -0.52319331       1.57303928
O        6.10459000      10.44400000       4.41967006       2.89748028      -0.03293487       0.99913636
O        4.33469998       3.18526994       3.34023002      -3.52494107       0.17864773      -0.44872733
O        0.50085204      11.14059994       3.01608005       0.09148143      -0.58445938      -0.17184124
O        3.51341001       0.68690697       1.56375004       0.35714755       1.01244589       1.09210272
O        0.04374445       5.94317997      11.54839998      -0.07861246       1.78365587      -1.58502029
O        1.67307005      10.70769995       9.66814999       1.63711020      -1.13305206       1.86284751
O        1.07507003       0.78500202       9.63902002       1.63451573       3.15556309       1.77991162
O        2.41697006       0.80566697       7.52061995       1.57374114      -0.72614403      -1.49363707
O       10.10080005      11.43060002       1.51059998       4.29865952      -1.51181477       0.32429234
O        1.04462998       7.15214001       9.48225001      -1.23482169       1.36607846       0.30761393
O       10.52229995      11.29980005       4.38670004      -1.53791741      -1.35409062      -2.46629289
O        3.35212997       6.59196996      11.59870001      -1.39190117      -1.97348995      -0.18814809
O        4.41293004       8.41480000       1.38610994      -1.08792175       0.37798441       0.57042292
O        1.93154005      10.78840000       1.06001994       1.97828775      -4.28628742      -0.18130189
O        7.89458000       9.44723996       1.33458000       1.54453999       0.81379014       0.88076578
O        8.05031996      11.81994258       3.30822996      -0.77138357      -1.18024666       2.19769406
O        8.54532998      10.60579997      11.20909994       0.50814019       0.29389578       1.39540246
O        8.41059999       8.02935001       5.66189997      -2.07788526      -0.26192746      -0.99344445
O       10.10499994       2.28900995       4.38443994       0.99993556      -1.86450905      -1.69041165
O        1.66660003       2.41571003       5.79056995      -2.78473593       0.62654566      -0.84792352
O        3.01916997       4.46086998       9.28524000      -1.43486974      -1.98816606       0.86778456
O        3.13548996       9.70095000       3.30453004       0.58560568      -0.25315378      -0.61173862
O        7.05785001       5.21081005       3.55624999      -0.48327376      -0.18040346       1.44376184
O        8.76387000       1.37490004       6.56133004      -1.26007108       0.24486710      -0.68558254
O        8.19235995       7.07506998       0.25076101      -1.35619855      -0.68736671       0.11681175
O        9.58805002       5.91714005       1.62837999       0.46053775      -2.15032947       3.26912574
O        5.87897998       5.61681998       0.99753405       0.56692018      -0.50584730       2.19052687
O        2.36353997      11.33501365       4.97867004      -1.90218553      -0.71373118       0.20221358
O        1.09220004       3.25264001       1.39409995       1.24159889      -1.49426654       2.89243400
O       11.13319999       3.02365001       6.61504004      -1.20317683      -1.30583363      -1.65095790
O        5.89159006      11.15680002       1.80568999      -1.38560497       1.08475452      -2.13292260
O       11.11530000      11.30119998       8.76497998       0.95518847      -0.23907390      -0.34496844
O       10.01159998       7.18502998      10.86560001       2.03752842       1.12030212       0.05264616
O        1.86052000       1.17265005       3.79811002      -0.05808502       1.23644862      -6.20680934
O       10.74130005       1.07291005      11.57559994      -1.69019299      -2.14727573      -1.77683031
O        8.88615001       1.14113001       1.44624003      -1.23600372      -1.33677066      -2.32042143
O        4.74562004       0.39673003       5.15027999       1.98024026       0.29316118      -0.49557679
O        1.01946001       0.24286695       0.22862001      -2.74885980       1.47711620      -0.80261178
O        3.01912995       3.74978002       0.53893402       3.17937188      -0.55297715       0.58912470
O       11.84239996       5.34237999       2.81752998       0.47091695       1.12403244      -2.61803497
O        0.49854899       8.47191006       2.17322005       1.70887737       1.04834940       0.46822976
O       11.75419996       8.16782997       4.67775000       0.56574515       2.03497028      -0.99112628
O       10.82899996       9.88946000      11.45650006       3.63581220       0.73952034      -1.75504691
O        7.94381999      11.02949998       6.36757004       1.02132484       0.74644500      -1.54877900
O        3.52459997       1.21593003      11.06430001       0.18174033      -0.82980897       0.08651143
O       10.60589996       8.71348002       1.20829006       0.48977543      -1.21826389       1.89708551
O        1.08293997       8.67305998      12.04281860      -1.16352396       0.82557091      -2.65233407
O        8.67748006       3.06326997       2.34105003      -5.35146596       1.60780776      -0.27147218
O       11.37313858       0.01379679       6.13104998       3.36840811       4.08862847       0.79958725
O       10.82849999       3.57870003       0.87696497       1.48235265       2.94297117      -3.00433427
O        0.57960104      10.02479998       6.98293996       1.04574057       1.24258632      -3.80250773
O        6.85032002       1.88500995       4.93927002      -0.17677578       3.76379386      -3.66026845
O        6.33034994       2.01391003       1.43805994      -8.01292905      -0.27557761       4.87742550
O        9.14808004       7.39990999       3.36774000      -3.26091068       1.33608309       1.00508381
96
Lattice="12.1744941 0.0 0.0 0.0 12.1744941 0.0 0.0 0.0 12.1744941" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.26166033 stress="-0.0043378438492815636 0.019154522149172532 0.002419278305324776 0.019154522149172532 -0.010771061352388948 0.022330421699784674 0.002419278305324776 0.022330421699784674 -0.007347484089564366" free_energy=-2698.26166033 pbc="T T T" config_type=wetmd 
Hf       2.11161000      11.17919999      10.58580005       0.00721702       1.70857042       1.34524596
Hf       8.09910996       2.56827004       0.03119239      -1.05358159       2.24864959      -0.80985471
Hf       4.16558996       6.15957000       0.85801196       1.64496929      -2.33427094      -3.69645123
Hf       0.81505998       4.36246005       1.35558000       3.38439313      -3.65124310       1.09539363
Hf       9.73136995       3.67901999       2.67905002      -2.27470715      -0.05047423      -2.99063549
Hf      10.70840001      11.61570004       3.74978996      -1.35563495       6.46550898      -1.51492457
Hf       9.67522995       5.85850998       5.18992000      -0.62094701       2.42310342      -0.00707438
Hf       7.76771000       7.19380995       1.68206999       3.15782772      -1.39074288       1.71891836
Hf       8.00283004      11.44989999       1.74865996       1.22937513      -2.19494097       2.25229292
Hf       0.17079306      11.30500001       7.97939998       0.89104819       2.24943744      -0.81482046
Hf       8.78423996      12.06552812       7.46514996       0.53841450      -3.54455113       1.11997502
Hf       6.54461004       4.32017998       3.15656996      -1.10495495      -2.36868124      -0.84288625
Hf       8.45868997       9.10810001       4.93934005      -1.27579352       2.58973107       0.43931722
Hf       0.27932295       9.96471994       0.98316698      -5.00780165       1.62273407      -2.42190651
Hf       2.04539999       2.41970006      10.55979996      -4.31396637      -4.51220760       0.98205989
Hf       5.52677997       9.87365996       2.21842000       2.16192155      -1.68169330       4.77641450
Hf      10.65759998       5.71223002       0.09763360      -5.23742010      -1.70553157      -4.97064749
Hf       4.89649996       0.90975599      11.96576909       3.79398100      -0.87708667      -3.39461729
Hf       9.35188999      12.09320634      11.01949997       0.59585446      -3.15285045      -1.51888857
Hf      11.90522911       1.18288006       1.19212001       1.74287127      -1.82129731      -4.79163141
Hf       3.27523999       2.99264003       1.92484997       3.94807094      -5.32753150       4.03996432
Hf       4.93205995       1.33929004       4.23270003       3.11681555      -0.63446804       0.15794661
Hf       2.54113005      11.73490404       2.17576995       0.75341060       0.76490474       3.40807477
Hf       8.36159996       2.67832004       5.68121002      -0.84023355      -1.91590809      -1.25155788
Hf       1.56723005       5.33801006      10.13900001       2.04943366      -0.81096667      -0.33686061
Hf       0.47465102       9.74277002       5.06340996       0.37421495       2.11863719       0.18836906
Hf       2.73131001       8.41016999       2.28466995      -0.97150403      -2.38142373       1.16238417
Hf       2.07621996       0.32025701       5.61495995       3.86546054       3.50475703       0.39387356
Hf      11.61340807       2.16804000       5.01082004       1.29627789      -3.42764975       2.34707889
Hf      11.24629996       6.77838005       3.00416002       0.36299447       6.54592995       0.04328441
Hf       0.33203498       8.35330000      10.22430000      -1.20264675       1.61475288      -1.51875461
Hf       9.69213995       9.17167997       0.16221004       1.57623684      -2.08182193       1.62400791
O        6.68448999       9.46818003       3.92047004       1.45935260      -1.30353472      -0.51690957
O       10.89410000       4.92740004       3.48841002       0.36868461      -1.07797065       1.12499777
O        6.62150001       1.94858001      11.16739998       2.09544195       1.02972583       0.76108321
O        2.92788000       6.23981002       2.07297996      -4.45187811       3.88379532       4.30485302
O       11.56050003       1.39841998       3.17784002      -0.17475368       0.82124756       0.50405840
O        3.95661002      11.26241107      11.02610000       0.59521608       0.10681558      -0.20982054
O        9.65802994       4.13837997       6.04970006       0.37551538       0.73446864       1.81105670
O        1.38583995       1.89856999       0.49848198       0.40889329       1.70139902       0.79131160
O       10.04299999       3.73674998      11.82777607      -4.02475149       1.16937787      -0.58244952
O        8.25872001      12.14029838       9.47661002       0.75145564       0.86103597      -1.71127336
O        5.45491004      11.87226314       3.51151003       0.09184921      -1.14148697      -1.58115675
O        4.66150994       4.07201996       3.26105001      -1.30164268      -1.28538754      -0.23444158
O        0.43260799      11.54239997       2.51999001      -1.05403221      -0.50914980      -2.04275938
O        3.40320001       0.56645401       0.74997002      -4.17983273      -2.08998916       4.99080453
O        0.61884500       4.51400998      11.59130004      -0.54952802      -0.65828124      -1.09609887
O        0.81469304      10.29000002       9.37618006      -0.20770906      -3.31783682       0.30140093
O        1.40220004       0.72114398       9.70988002       0.70202525      -0.03921314       0.63586784
O        1.88460998      11.59429996       7.15899004       1.65421201      -1.75989145       1.51024981
O       10.06140003      10.78160000       1.46128006      -0.20348123       0.74317174       1.58692351
O        1.02756005       6.82216002       9.20555002       0.03413792       2.10295200      -1.46294459
O       10.63039997       9.99865001       4.49005995      -0.40973319      -5.42328882       1.77145649
O        2.81454995       6.24595996      11.37100001       1.36964852       0.03974125      -0.22566546
O        4.70720995       7.88156003       1.58208001       0.29275845       3.29371415      -0.59069884
O        2.05332997       9.98457995       1.40330998       2.63026887      -1.23141766      -1.32070277
O        7.62318001       9.20278994       1.50193994       0.81802333      -1.14188526       0.04438938
O        8.61214996      12.05260002       3.51102999       1.50860579      -1.25341496      -1.21210027
O        8.57640004      10.25870000      11.44049994      -2.33583988       2.88594909      -1.23838921
O        8.73979003       7.48385997       5.87245002      -0.07718120      -1.58562343       0.18387999
O        9.73538997       2.49309996       4.28996995      -1.35402594       3.31627052      -3.72269098
O        0.95923095       1.74527996       6.40409995      -3.08962943       2.62102109      -2.60737939
O        1.72664994       3.44208997       9.05988000       0.38438801       4.46642035       0.31206624
O        3.70349998       9.90213001       2.80166994       1.22061880       1.62871615       1.60513892
O        8.20318995       5.01273996       3.97186004       1.33133208      -0.29058577       1.75750377
O        7.90149004       1.56122997       7.17292996       0.02139504       1.49531515      -0.84166549
O        9.16772995       7.15454002       0.25517094      -1.27941981       3.03023538      -1.79773010
O        8.97670995       5.42153999       1.49255000       2.21961936      -1.77353270       2.12464656
O        6.22617994       5.94073006       2.04354995       0.07626163       0.61789640      -1.62598974
O        2.21247994      11.11319999       4.32726006      -0.42447861      -2.77784813      -1.98763437
O        1.56186000       3.42903002       2.97284004      -0.82996057       1.13113203      -1.20485809
O       10.18269999       0.85063202       5.61263998      -0.39863177      -0.34593377       1.95264990
O        6.13974006      11.17929994       1.09270005       0.12858783       2.81010713      -2.40861003
O       10.48490003      11.39070005       8.23581005      -2.58930491       1.57362453       0.04451405
O       11.26050004       6.87934995      10.78000003      -0.31467253       0.36609276       1.35550575
O        3.26934997       1.48362999       3.35719004      -2.96336998      -1.74399977      -1.32912019
O       11.02860004       0.79457201      11.33522404      -1.03101694       1.19589596       2.25324922
O        8.40581006       0.69957699       0.55278205       1.21441643       1.41463294      -1.02671441
O        4.12048005       0.74904403       5.77175003      -1.13664276       0.18288427       1.13708849
O        0.81663694      11.55766910      12.04205204       0.57543538       0.72957627       2.37078095
O        3.05139998       4.43123000       0.88882402      -1.60137223       0.63866512      -3.99589699
O       12.08783240       6.03201003       1.27705999       1.14620938       0.46691459       2.79246295
O        1.08619996       8.60357997       3.42446995       0.25679087      -0.97687818       0.28115437
O       11.54419997       6.98599000       4.92411001      -1.57736723      -0.82731721      -0.55273266
O       11.14960002      10.04730002      11.36430002       0.34650245      -2.69251550      -0.12135825
O        8.18617001      10.35409995       6.46394002       0.98006585       0.52307387      -0.92255731
O        3.73393999       1.83649005      10.74699997       2.68128834       0.85891993      -0.55576059
O       11.31949995       8.26877006       1.46899004       0.33594041       1.41361943      -0.11519664
O        1.55632998       9.20829999      11.33559999       0.38977255      -1.79639769       2.11521679
O        7.58779995       3.35123001       1.80389004       2.01980376      -1.43397844      -0.96076377
O        0.10272095      11.90182208       5.17242001      -1.81371694      -1.81276181      -1.20655268
O       11.45949994       3.05623995       1.17491002      -1.27977466       1.85394365       3.75779455
O        0.02799306       9.70077995       6.93479004       0.26877238      -2.07695170      -2.13736692
O        6.88477004       2.38782005       4.27358004      -0.03970143       1.85377590       1.67748423
O        5.10585998       2.30710997       1.13927004      -0.70289983       0.81067147       1.07166688
O        9.32354996       7.42043998       3.25659999      -0.58853746       0.00289771       0.00164274
96
Lattice="12.11794528 0.0 0.0 0.0 12.11794528 0.0 0.0 0.0 12.11794528" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.16740658 stress="0.04516186477859758 -0.004367616802762923 -0.0027758405985098744 -0.004367616802762923 0.055224273604629545 0.006617210008161418 -0.0027758405985098744 0.006617210008161418 0.053243638424461025" free_energy=-2692.16740658 pbc="T T T" config_type=wetmd 
Hf       2.91084000      10.83689997      10.06470002       2.35503231      -2.26185266       2.52379381
Hf       8.58383997       2.55347998      10.82960000       1.76906621      -3.59367243       1.44897953
Hf       3.88357001       5.33539001       1.09426997      -1.74082177       2.22847322       2.01144651
Hf       0.94714503       4.14860002       1.56762999       0.01015771       1.45799971       0.03901785
Hf       9.83647003       4.10687005       2.10351995      -1.57175610       0.83516537      -2.26996622
Hf      10.35039997      12.05323363       4.34688002      -0.89417819       1.46326848       1.95660720
Hf       9.24299996       6.33060996       4.77473994       0.62560106       1.61803950       0.07441406
Hf       6.79780994       6.86526000       1.64699005       3.81262783       2.53566584      -0.34942974
Hf       8.22101003      11.79292430       1.29961994      -1.27111055       1.22484713      -3.27371129
Hf       0.18807705      11.79923629       7.55886005       1.44308280      -6.11972669       3.45215575
Hf       8.78498005       0.53597502       7.32945001       2.36203588       0.05279844       0.33773704
Hf       6.21862003       3.21031006       2.14106001       0.47007355      -2.00329992       1.05607842
Hf       8.52376998       9.30375995       4.66953994      -1.39868108       3.25978968      -3.34078595
Hf       1.29428005       9.58266003       0.82698796      -3.01396855       1.54726993      -4.32222163
Hf       1.95044000       1.90362996      10.74400004       0.18675354       0.18064710      -2.21200981
Hf       5.56775997       9.82492006       3.15934004       1.40222721       3.74946816      -3.18656114
Hf       9.73016996       6.00014995      11.42650005       4.59667434       4.37309201      -3.78596896
Hf       4.84268999      12.06798178       0.03895568       1.74920416      -0.85013177      -3.05379981
Hf      10.41710005       0.08415380      10.34670000       1.51950921      -2.67192533       0.30049400
Hf      12.11726086       0.93981500       1.35035996      -5.63884544      -4.93806238       1.73715296
Hf       3.14312999       1.99978997       2.00053002       3.64913983      -1.58811982      -0.70623416
Hf       5.81507997       0.81322998       5.35653001       0.27400701       2.49877224      -1.07854495
Hf       2.37311006      10.87159995       3.97431997      -2.62629557       3.12120166      -1.87062085
Hf       7.78008005       3.38866997       4.88485002       1.37581574      -0.91266914       2.48586562
Hf       1.90358997       5.50182005      10.61199999      -7.16740513       1.82443600      -1.46658773
Hf      11.70183431       9.01635004       5.88755000      -0.63659974       0.67124920       1.80776997
Hf       2.94595005       7.81497003       3.17081004       0.18607420      -1.31804951      -2.21846138
Hf       2.00633003       1.95545005       6.58016001       1.46312032      -3.75539886       0.61677695
Hf      11.04540000       3.19557997       4.86482996       3.43019696      -3.33932563       1.02522132
Hf      11.65675434       7.50460001       2.93397001      -4.60841495      -1.50352524      -5.55885352
Hf       0.40298203       8.77261998       9.74109999      -0.22805677      -0.10009882      -2.32926845
Hf       9.61198994       9.47851999      12.07120515      -0.54942408      -1.68451647      -3.41924273
O        6.58094005       8.21624004       3.45020999      -0.18558176      -0.30636244      -0.26668547
O       10.83549998       4.94243001       3.70093997      -1.28097791       0.01957801       3.23424708
O        7.17414001       0.60108898      11.52020000       0.59692579       1.07584327       2.81113471
O        2.55832001       5.86870006       2.80571004       1.16155731       0.13570530      -0.68201760
O       11.32050002       1.54848994       3.65314995       1.47202784      -1.58894133      -0.65805279
O        4.93896004      10.64269996      10.35259998      -3.18230723       1.87234414       0.39847873
O        8.55980996       4.83860006       6.00144997       0.81824939       0.47808189      -1.45513755
O        1.36705001       1.94576005       0.73839500       2.49640132       2.13996033      -0.86334195
O        9.32521998       4.34753002      10.64870004      -2.35568815      -1.57534891      -1.07923591
O        8.62163002       1.07117995       9.31430995       0.02198181       2.22343185      -0.38859815
O        6.46540004      11.18669997       4.22098995      -1.78665521      -0.41955009       1.92900884
O        4.31427002       3.68293004       2.08719005      -1.79024651       1.55451461      -0.18241611
O        0.78030794      11.20789995       2.04532000      -1.33868287       2.32898151       0.14146891
O        2.42924995       9.54844005       2.27906996       5.47087583       1.23968516       1.92298262
O       11.93274733       5.38067998      11.10179995       1.46516446       0.16690098       0.55173450
O        1.43931998      10.24710006       8.57617004       0.13431271       1.42336932       0.56520579
O        2.81356998       0.55480001       9.69098004       1.86314364       1.72428950      -0.94706900
O        0.69042405       1.30706000       8.07045994       3.37913398       4.50187636      -3.01911382
O       10.21660004      12.00221127       0.85482095      -0.00300282       0.03203701      -0.24180571
O        1.43667996       7.09546000       9.21097005      -0.02700749      -1.08852064       2.43864091
O       10.45980005       9.86312006       4.54062997      -2.51624756      -0.02872769      -1.95933361
O        2.23444005       6.53889005       0.27193202       2.11267940      -1.27289580      -1.44317620
O        4.67962995       7.12640996       1.76878995       0.25170159       1.20322429       0.81600480
O        1.16448001       7.98332004       2.40134002       0.83160027      -2.20286660      -0.18043111
O        7.98631996       9.90048005       1.47740002       1.63457067       3.02252496       0.23415151
O        8.43154006      12.07623943       3.10569002       3.32141465       0.99379690       3.78314640
O        9.09216996      10.66099999      10.35420004       1.53139936       0.01615295       3.70473546
O        8.66787998       7.99908997       5.85356995       0.72688151      -3.29174276       1.58193570
O        9.45875004       3.09588006       3.82103002      -3.93110996      -0.69326595      -1.38425997
O        0.81037305       3.09717001       5.88211995      -2.54813990       1.69075658      -1.82650672
O        1.79830999       3.46864999       9.40452999       1.24585637       0.33839130       2.42234395
O        3.88856006       9.56489997       4.06710005       0.39104105      -1.23892164       1.94802292
O        7.23317003       4.54929006       3.52099006       0.35964164       2.10012576      -1.25935231
O        7.58983000       1.77994003       6.29623995      -2.38833339      -1.32319497       0.19976808
O        8.14049997       8.08243005       0.29664306      -1.18610288      -3.48510655       0.04054050
O        8.86744000       5.76475996       0.95526805      -0.34445224      -2.27671560       3.90437590
O        6.12500005       5.08060997       1.21553994      -1.23142321       1.22333576      -1.64221460
O        1.78253000       0.19984503       5.23647001       0.56332300       1.02798318       2.76777988
O        1.95411998       3.19718002       3.11601002      -2.57903927       0.99093875      -2.89972657
O       10.05939999       1.48243005       5.73557994      -0.22576948       0.07192167       1.03631074
O        5.26469004      10.97039998       1.47014003       1.77543831      -3.15333441       3.62538640
O       10.55909995      11.97526423       8.32648995      -0.88536151       0.35607367      -0.24858544
O        9.83094995       7.72289001      10.21059996       1.30605425      -1.00138240       3.41205942
O        3.03867996       0.35565103       2.97879005      -0.18640833      -1.39624396       0.91362784
O        0.52513298       0.55431796      10.36590003      -1.75925248       0.93631792       2.40320494
O       10.49860002       1.96564003      11.09110004      -3.70829531       0.14802091       0.36875027
O        4.15974004       1.49419997       6.09391995       0.54073267      -0.81555658       0.07931989
O        3.03731997      11.24840006       0.07189928      -2.20922713      -0.76741333      -1.42586771
O        2.45109994       4.13713002      12.05990808       0.31490663      -1.04775869       2.22053697
O       11.67357526       5.71347996       1.77768997       0.71929482      -0.39258402      -0.22050826
O        1.15887001       9.23924001       4.88883003       2.16935315      -0.01908864      -1.16702530
O       11.15479996       7.29762999       4.77172997      -0.59577221      -0.55006920       2.82424684
O       11.72208933      10.36389997      11.09890000      -0.99067176      -1.31532932      -0.26310661
O        8.64053996      11.10290001       6.18737996      -0.25898637      -0.37144056      -1.12371492
O        3.86369004       1.64720006       0.04270752      -2.33695545       1.58859551      -0.78893190
O       11.35110001       8.93436995       1.11622005      -0.45755296      -1.23415134       1.33933666
O        1.97269001       9.07617997      10.94429998      -0.56139731       1.04647761       1.74147777
O        7.92197997       2.98640000       1.17769996       2.38780138       0.06296941      -0.73409852
O       11.62735729      11.42870006       5.87596004      -1.63646465      -1.26052549      -3.07996687
O       11.24760004       2.84087995       1.54978995       0.54801227       2.37739923       0.06020827
O       11.65274730       8.91414995       7.80842004      -0.30115594       0.10072749      -1.39515770
O        6.09534998       2.49021000       4.37091002      -0.51214770      -1.19586971      -0.86832467
O        5.25598003       1.43981996       2.05803997       0.95573431       0.82117256      -0.08665439
O        8.88524998       7.63082998       3.22334000       1.39836358      -1.72240602       1.92900158
96
Lattice="12.0044694 0.0 0.0 0.0 12.0044694 0.0 0.0 0.0 12.0044694" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.20765612 stress="0.028661709647885534 0.007322952680548814 -0.011611182929826458 0.007322952680548814 0.03382027179559254 -0.013828013423974187 -0.011611182929826458 -0.013828013423974187 0.023032479497531313" free_energy=-2699.20765612 pbc="T T T" config_type=wetmd 
Hf       2.43712001      10.85880005      10.07460005       0.04540913       1.19147357       2.25206421
Hf       9.22738006       2.92612999      11.67918441      -0.73568058      -4.65527326      -1.97419022
Hf       4.74811998       4.34842997       0.54644597       0.39232947       3.49481862       0.54069816
Hf       0.93002898       4.39526001       2.79676995       4.55230229       2.89673320      -1.73918734
Hf       9.78838000       4.82188996       2.55826995      -0.22598520      -2.52809812       1.06005202
Hf       9.50852005       0.03145195       4.68909004       0.61084723      -0.80179540       3.67975987
Hf       7.59568000       6.51869999       5.91016006       1.55375241       2.11199441      -1.31478068
Hf       7.54847002       6.96768995       1.83101999      -2.93377656      -3.43617225      -5.01174272
Hf       8.50069995      11.48500000       1.25996006      -3.58896412       2.09831715       0.05455054
Hf       0.40064496      11.63880006       7.27213998       3.78111410      -2.54488546       0.68589236
Hf       9.43869005       1.84275004       7.71909002       1.06645438      -2.46426718      -2.10740645
Hf       7.10442998       3.01603002       1.58848997      -3.68069245      -2.43872747       3.21367719
Hf       7.04653002       9.21486000       3.80049005      -1.50476693      -0.70213768       2.58453948
Hf       1.17638998       9.99770002       0.96289001       0.30847194       0.59949471      -0.73193376
Hf       1.56020000       1.71368999      11.01789997       1.11932375       3.38096398      -0.38452067
Hf       4.81572003       9.83786003       1.59830999       0.50479651      -1.02908759       2.21106522
Hf      11.19820002       6.14285001      11.73315038      -1.48591223       2.75628656      -0.57473383
Hf       5.48736001       0.55668098      11.75535937       2.16276934      -0.07676490       1.05704395
Hf      10.65349998       0.25730896      10.24500001       6.79576704       1.39914158      -0.63449156
Hf      11.61693043       1.26646000       1.80991001      -1.47055675       1.88730109       0.68055508
Hf       3.10788006       1.49277006       1.86876000       1.81827584       2.85132972      -1.10588498
Hf       5.94295999       0.56508003       3.59894005      -1.47105023      -0.24975080      -0.39144116
Hf       1.14902003      11.04329999       4.10512999       0.39456480      -1.22626818       2.26473128
Hf       7.97090994       3.23789002       5.11085003      -2.65264725       6.38454163       0.27244795
Hf       2.41083994       5.31644001      10.82050003       1.26518260      -1.44144832       3.10027959
Hf      10.99320005       8.50902000       6.11893003      -2.43993267       0.49635692      -1.34807526
Hf       2.16663002       7.92675006       3.78618000       1.73432105      -3.00276503      -3.28221650
Hf       2.77432003       1.74709999       4.94143995      -0.42642481       2.72700400       0.82996980
Hf      11.55830637       2.74591998       5.20054994       1.12372224       5.10048534       1.39099607
Hf      10.82520002       7.98528997       2.90458005       2.08450974       4.06523732       2.52180707
Hf       0.37204504       8.63413995       9.44237002      -2.28295134      -1.84237281       2.27515934
Hf       9.69576997       9.11426999      11.73876043       0.99559675      -5.53722126      -0.57604158
O        6.48935998       8.64556004       1.86426997       1.30928952      -0.10201157       1.69340026
O        9.10679000       4.82975001       4.54838001      -0.94561266      -1.29008892      -0.51103841
O        7.42644003       1.61500004       0.02243059       1.69051091      -1.54148015      -3.31894699
O        1.86608000       5.94066006       3.72209006      -0.27626888      -0.15636302      -1.11409677
O       11.76760345       1.33992003       4.10323004       0.45230526      -4.83729325      -1.01372610
O        5.03322000      11.34145439      10.42660002      -2.33371098      -0.55163472      -1.11473261
O        6.83642000       4.79727996       6.00993005      -0.05986631       1.21157006      -0.67614911
O        1.21264000       2.15187005       1.00497000       3.10194610      -0.89806495       0.31482685
O       10.10090004       4.45831000      11.95378401       0.20789402       3.92051132      -0.32931324
O        9.82169997       1.91252998       9.86082998      -2.26651192       1.16097456      -2.12300689
O        5.33490997      10.16260001       3.49368006       2.44275896       2.40472398       1.31613174
O        5.00536003       2.49729001       1.89972001      -1.63627184       0.24481000      -2.38302415
O        0.64513903      11.61050000       2.22303002       0.03372152      -1.32730723      -0.83275843
O        4.03463002       8.29547994       2.77525998      -3.55078242       0.55470940      -0.65567986
O        0.27353804       5.11076996       0.78542602       2.19072335      -0.92823153       4.39840833
O        1.81735002      10.18539998       8.36979997       0.80864516       0.77352422       2.40716464
O        0.86576906       0.55750004       9.42018996       4.00807293       0.72562708       1.08008763
O        1.64524999       0.07611362       5.66230006       2.02776246       2.36082037       1.65583441
O        9.96823000       0.01240914       2.53818996      -0.95762205       0.77133516       0.22666800
O        0.99191694       6.77921006      10.53530001       0.50672464       0.00837053      -0.86995723
O       10.14440004       9.15327995       4.39926001      -1.91478690       1.56531827      -0.63542813
O        4.36241998       4.99368004      10.66910003      -1.73259519       0.55081705       0.72153095
O        5.65236996       5.74257995       1.60906995      -0.14540520       0.12688556      -1.17675126
O        0.73289398       9.06273000       2.73999997       1.89417963       1.19229508      -0.46025870
O        9.14840001       9.49933999       1.64621995      -0.14761890       1.86108974      -1.23448872
O        7.76440005      11.16019999       4.27128001      -0.30849018       0.48164808      -1.25439442
O        9.56629996      11.61679995      11.52800001      -4.25271367      -4.48602228       4.58363568
O        6.38625996       8.07072002       5.80464005       2.09135327      -0.85492562      -2.46781553
O        9.40999001       2.03041999       5.34204999       2.88934941      -3.23654693      -3.11201983
O        1.54217997       3.33683998       5.60714000      -2.18238503      -2.41621835      -1.48078887
O        1.68732001       3.70553997      10.22469997      -0.88694561      -2.79093797       0.21570027
O        2.10679999       9.33275001       4.94070996      -0.53971294       4.33152383       1.59007872
O        7.73405996       4.73100004       2.28230005       3.23107951       3.23440132       0.81993465
O        8.41888000       3.24606002       7.04458998      -0.14698828      -0.45748722       2.66498497
O        8.12782000       7.32103995      11.91751455       1.88295812       2.55570417       1.20771246
O        9.86195000       6.81187998       1.73032002      -0.32363526      -4.21641910      -0.27845274
O        6.57062004       3.75617999      11.93553734      -0.06812499       1.11638556      -1.21681308
O        2.54608001       0.59677303       3.44491994      -2.20237477      -4.13459014       0.30580401
O        2.85530002       2.91388003       3.22876002      -1.73673582       0.57919851       0.20390118
O       11.29760002       2.16931002       7.02642002      -0.27377355      -0.73114352       0.56846742
O        6.45720001      10.99060000       0.50478806       1.67794927      -1.68649040       1.42093915
O       11.08440005      11.98094244       8.42460998      -6.72440234      -0.10351827       0.08644284
O       10.58630004       7.23042001      10.26100005      -0.11475364       2.40128024      -0.67898074
O        4.39457995      11.92794067       1.93722005       1.64476441       0.81726698      -0.41157735
O        1.09610997      11.87152434      11.64539999       0.50529865      -2.33887798       0.75368941
O       11.11610001       1.84897003      11.92978852      -1.29131585      -1.47565550      -0.86219276
O        4.59972001       1.19804004       5.01007995       1.40475231      -0.05024728      -0.36144283
O        3.14478000      10.19350000       0.67556100      -2.38189152      -0.38421258      -0.50571696
O        2.70644004       4.69843996       0.77884301       0.91747845       0.00064930      -1.38118839
O       11.39006937       5.07737004       3.84923996      -0.15692204       0.52058879      -0.97691682
O        0.01430525       7.80093001       4.52807998       0.09453927      -2.39644792       1.34136327
O        9.43717005       7.70094995       6.97562995       0.13029818      -1.22397374      -2.49313646
O       11.10369999       9.68537998      10.38390000      -1.63150587       2.49504415       0.54499137
O        8.87474001       0.05553304       6.74244001       1.10695658       1.57405991      -1.20991112
O        3.72697996       1.37508004      11.30659942      -4.59628244       1.05549401       1.11370755
O       11.58969998       8.45949004       0.82604303      -2.53474656       0.25854645      -1.20558504
O        1.45485994       9.35017005      11.11839995       1.35360269       0.53369265      -4.35738293
O        9.02261994       2.78435997       1.59847997       3.35366904      -0.08519299       0.61660085
O       11.57239998      11.00129995       5.71355002      -2.75293902      -0.87565078      -3.92556920
O       11.39798044       3.10115996       2.64823997      -1.04739539      -0.24581366      -0.39773592
O       11.68485941       9.45695005       7.71549000       0.54732656      -1.10278320       0.25437688
O        6.78521001       2.55465001       3.71531005       0.17871200      -1.54292254       2.00291862
O        6.96262995       0.92834199       2.01890002       1.96705976      -3.12074647       1.70897712
O        8.20763003       7.40514002       3.63487999      -0.94076344       0.73598936       1.71005587
96
Lattice="11.96205747 0.0 0.0 0.0 11.96205747 0.0 0.0 0.0 11.96205747" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.39352662 stress="0.022752672006784037 0.008819904501505008 0.00048798565017732655 0.008819904501505008 0.028967546172797082 -0.008602250701372861 0.00048798565017732655 -0.008602250701372861 0.014752879266330636" free_energy=-2700.39352662 pbc="T T T" config_type=wetmd 
Hf       2.62919994      11.47364642      10.24939994       2.72024810       2.03888419       5.34566666
Hf       9.37795006       2.85192006      11.56959995      -0.58401567      -0.61595151       3.49024090
Hf       5.06954005       4.38427995      11.40151845       0.54871655       1.10124047       5.10927333
Hf       2.10839002       4.58000003       2.76286003      -0.78995438       0.98936262       1.27647191
Hf      10.23060001       5.09196006       2.85227999       0.42812900      -3.27273247       1.99585236
Hf       9.40705004      11.57265745       5.21645003      -2.96183014      -1.31422249      -0.42211557
Hf       7.50627001       6.07803002       4.94238003      -2.71593132       2.44983379      -3.18548168
Hf       7.40479002       6.65883001       1.65308995       0.86225229      -0.17507549      -3.49001099
Hf       8.46564999      11.56900005       1.08694001      -2.85478445      -0.14132827       1.84066337
Hf       0.65360000      11.90094380       7.23459996      -1.67051860      -1.76253954       0.16535371
Hf       9.78041001       1.24480005       7.87829000      -1.05040466       2.46741069      -3.13219234
Hf       7.06073995       2.97427994       1.89430006      -0.07198209      -1.90850775       1.11371090
Hf       7.43412003       9.32918996       3.64087002       2.05870092      -2.60610535       3.55439670
Hf       1.15442001       9.96496997       0.75820999       0.96661571       3.32539530      -2.66997301
Hf       0.94853003       2.18795996      11.71714750      -0.96351437      -1.83690197      -2.44778128
Hf       4.77754001       9.66440999       1.82257006       2.01701759       3.56290611      -2.84864987
Hf      10.95650000       6.19632005       0.05455105       3.16848420      -0.60386216      -0.09990546
Hf       5.67745995       0.40501206      11.73901342       0.30112059      -1.16806653       0.39431409
Hf      11.10449996       0.13457697      10.43190003      -0.23291991      -1.65675796       1.84032642
Hf      10.69839995       1.29309997       2.64759998      -1.29050732      -0.02108675      -0.77353753
Hf       3.58058005       1.76348001       1.67239001       1.19344448      -2.27489323      -1.20476182
Hf       5.94063000       0.32810297       4.21397997       4.18953900       2.70463800      -1.93649486
Hf       0.89565905      10.82870001       3.86573003      -0.83757606       2.43258536      -1.65790768
Hf       8.29762004       3.19571999       5.76961002      -1.78516170      -0.76615907      -4.62074989
Hf       1.99289995       5.06896994      11.31570002      -2.62888377       2.24034774      -0.13809995
Hf      10.12979994       7.89726996       5.50208996       1.81070585      -1.37143843      -0.13796572
Hf       2.06378004       8.14074005       3.88818006      -2.01653898      -1.79721158       0.57632808
Hf       2.39999998       1.65333996       4.45742997      -1.50231869       2.45631381       1.93038180
Hf      11.49999752       3.20070997       4.76499002      -0.15093617       2.52504746       1.28438338
Hf      10.67709996       8.76662995       2.48452998       0.25120864      -0.26417215       4.08839446
Hf       0.28148396       8.64061003       9.71241002      -0.41008098      -0.57305606      -0.73994238
Hf       9.57581995       8.97915994      11.48450953      -0.21741821       2.23041269       0.64996724
O        6.43944995       8.18468997       2.12285000      -2.29243224       1.53029399       0.55283544
O        9.58955000       4.04886996       4.36970000      -2.33859588      -1.53955737       3.12382047
O        7.81325995       0.99238999      11.87550002      -1.66455990       1.65227040      -1.55557596
O        2.33213995       6.18553996       3.79910005       0.67514509       0.87663854      -0.49327277
O        0.30146000       1.58878995       3.77200001       0.88023447      -2.82991479       0.58682731
O        4.64286004      11.85569995      10.11140002      -1.01825178      -0.54888626       0.03500633
O        7.04107002       4.68635994       6.08850997      -1.45641286      -1.64364148       0.09739960
O        1.98541995       2.84906005       1.17545002      -0.89539346       1.97282758       2.11934575
O       10.03309998       4.53422997       0.71850804      -1.25319198      -1.11214631      -2.49118422
O        9.97803002       1.83921000       9.72462005      -0.33647241      -0.09351999       3.83228322
O        5.88051001      10.46799996       3.25056998      -3.73108901      -0.40110966      -1.53420615
O        5.10261000       2.44935005       0.55845499       0.05205112       1.21659223       0.21367761
O       11.45029996      10.84640003       2.30069003       0.76118904       1.98430949       0.04963664
O        3.53485999       8.64536004       2.77139998      -0.54534758      -0.38919317       0.35813974
O        0.67022104       6.32584999       0.95702895       1.28885530      -2.76588859       0.42961926
O        1.44368995      10.84690005       8.91993998      -0.77761379      -0.44582086      -4.50661939
O        1.03457000       1.18052002      10.00169994      -0.67147373      -0.80807039      -1.28438752
O        1.95561996       0.77702702       6.32245995       2.18743665       1.72968622      -2.09925847
O        9.41761995      11.81127143       3.13961998      -1.03311905       0.18380546      -2.73298843
O        1.01067998       6.53131998      10.50139994       0.89696977       0.73306975      -1.13597977
O        9.39457002       9.51591002       4.59340997       0.96891513       0.96222455       0.13767953
O        3.52900002       4.57143005      10.16790005       0.52267762       0.21983546       1.27091268
O        5.96455997       5.95838001       0.33606204      -0.30288296      -1.39595452      -0.21441810
O        0.87991603       9.22489003       2.48782996       4.36664800      -2.35690121       0.72274226
O        9.16004001       9.69017997       1.68244999      -2.02986047       0.00578589      -1.70551888
O        7.30548999      10.96299995       4.83881995       2.38771017       0.97798172       1.62640246
O        9.25926001      11.18380003      11.25752542       0.95977507      -1.17363818       1.94229166
O        7.02531994       8.02126003       5.12307002      -1.25636076      -0.00324279      -0.21091480
O        9.49302003       1.42972999       4.78510003       2.19735177       2.87405515      -0.09303634
O        1.40006002       3.72941999       4.52659004       1.14912576      -1.81820140       0.33289777
O        0.00176835       3.96341996      10.89670000       2.98523823      -0.58262311       1.91781328
O        1.90367006       9.79281000       5.05087003       2.16628602      -1.43336543       0.72112692
O        7.79426001       4.75237997       2.65002995      -1.08297156       2.23921377       0.29585924
O        9.08349995       3.05117994       7.41429004       0.09222437      -1.17741554       2.75817027
O        8.28171996       7.58611998       0.09523879       1.24450320      -0.40029375      -0.09291657
O       10.29190005       6.72870996       1.89887997       0.21295970       3.13327101      -2.35100742
O        7.10552003       3.54660996      11.93501449       2.31207883       0.49459116      -1.41862143
O        2.41527003       0.16995297       3.14696002      -2.08438951      -0.27801661      -1.00300713
O        3.46040994       3.32736997       3.32582005       0.42009952      -2.41110774      -1.43044270
O       11.27290001       2.16921996       6.52251998       0.94597777      -2.77307182       1.96518404
O        6.36771002      10.60340004       0.62628704       3.18167755       0.59399066      -1.55442016
O       11.07230002      11.59314642       8.56771995      -1.00894498       3.41426552      -3.68054239
O       10.71850004       7.60651002      10.54800005      -0.97264017      -0.28076095      -0.52824313
O        4.78493998       0.07048822       1.41948999      -2.31700234       2.24238468       1.98762901
O        0.44623905      11.87092214       0.10879001       2.32341089      -3.89637173      -1.19204657
O       11.12079994       1.61635005       0.43662706      -4.16373791       1.86163708      -0.15239360
O        4.17885004       1.12748002       4.31048004       1.87907572      -0.19265051       0.86352459
O        3.32907995      10.61150003       0.49431600      -3.46167156      -3.20414982      -0.09961511
O        3.48645003       4.81018997       1.00560005      -0.53410391       0.65847114      -2.64892658
O       11.59026452       5.42918996       4.18759000      -0.70129812       0.30955234      -0.50790405
O       11.93790141       8.36289005       4.27427005      -3.52370150      -1.21945634       0.65898004
O        8.98582999       6.11213001       5.83946006       5.53457318       2.68294875       2.02654846
O       10.78469998      10.02769995      10.04730002       2.81195572      -2.90067052       1.13022303
O        8.33903998       0.16883595       7.02967999       3.42415512       0.61955477      -0.02918302
O        2.95934005       1.22342003      11.61667543      -1.14026364       0.18335457       0.82122080
O       11.31849997       8.76777005       0.68050805       0.25415254       0.31028038      -3.39695163
O        1.83660000       9.32640998      10.72089999      -2.11350612       0.20135347       1.38050359
O        8.81725003       2.31459998       1.74636996       3.49340914      -0.21027958      -1.48209538
O       11.55070002      11.35229996       5.14161994      -1.17287337       0.47399092       3.89976841
O       11.30469995       3.38089001       2.72615996      -0.62295352      -0.69757938      -1.55561339
O       10.94569994       8.23893000       7.10847000       0.30394745       0.61318035       0.97628928
O        7.08663996       2.05110995       4.57448994      -1.48245861       0.36189460       1.94661606
O        6.83408994       1.02021996       2.51693005      -0.78531401      -0.41399124      -1.24784138
O        8.67081997       7.61738999       3.39449003       0.11017331      -2.31013003      -1.50199757
96
Lattice="11.85365255 0.0 0.0 0.0 11.85365255 0.0 0.0 0.0 11.85365255" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.57434988 stress="0.04414567274404708 0.010678001312650287 -0.006703790824657626 0.010678001312650287 0.042342001449332346 -0.014695972306875396 -0.006703790824657626 -0.014695972306875396 0.0414938921757608" free_energy=-2692.57434988 pbc="T T T" config_type=wetmd 
Hf       3.70098995       0.01822985       9.92643001      -3.41093155      -1.48272322      -1.55004607
Hf       8.94728998       2.45031996       0.06247231       2.00936189      -0.24960029       3.28575002
Hf       6.36011995       4.89294999      11.62365257      -0.23788498       1.81454559       0.99529216
Hf       1.84092001       4.93558995       3.68709996      -3.08113624      -0.81917404       0.66763522
Hf       8.92176005       3.73775998       3.04395005      -2.27625773      -2.46555392      -3.67764293
Hf      10.09110000      11.34895058       6.34450004       0.12176098      -0.80753901      -0.26041453
Hf       8.22284997       5.87604001       5.11095004      -0.20279908       9.70359231      -3.86296413
Hf       6.82264995       6.93881005       2.15637996      -1.13948002       2.09996901      -0.90329658
Hf       8.01374004      10.23359999       0.17939602       3.69060299      -2.93344280       1.29422120
Hf       1.22755999       0.79283297       7.39317004      -2.17438700      -1.37831842      -0.18152008
Hf       9.50672998       3.31812006       8.44148004      14.09991269      -5.45209560      -3.98316638
Hf       5.34807003       3.34121998       3.14408995       0.37188840       1.06097005       1.68464002
Hf       7.79082001      10.16540000       3.91195996      -1.10247299      -0.64836506      -5.27240244
Hf       1.09867001       9.70703004      11.16100001       2.93611631       0.32943058       2.66482022
Hf       0.51535497       1.54756997      10.74980000      -2.80451929       1.97849185      -0.49515365
Hf       4.87229998      10.21680004       0.84503195      -1.23251906      -4.97912902      -0.17758676
Hf      11.32390002       5.19285996       0.53497099       2.01407892       1.44235966       0.50563353
Hf       6.29191996       0.77874100      11.10370005      -0.23389268       1.61139931      -0.02393686
Hf      10.03969995      10.89580002       9.51069005       0.20504509      -1.97933636       0.29347545
Hf      10.62000002       0.74200499       2.77829998      -0.30757374       1.20896193      -0.56558893
Hf       2.65901999       1.33302004       1.56126994       0.85701174       0.05931556       1.55864856
Hf       6.59446002       0.91108098       5.48693996       0.32227274      -2.91403333      -5.57771698
Hf       1.75351995      11.46988154       4.19115994      -0.85894685      -0.15407813      -1.44509194
Hf       6.77785997       3.90432004       7.19007003      -1.68737545       0.27611571       1.33973044
Hf       2.57645006       4.85954995      10.34680000       0.23794706       1.34545500      -3.19085722
Hf      10.83680001       8.28588995       5.46429000       1.67695100      -4.08808482       3.20953474
Hf       2.34754002       8.43947997       2.70584998      -2.60376816      -0.52475260      -3.54417110
Hf       3.43230001       2.92404005       6.19563997      -4.32488882      -0.52601239      -3.18546275
Hf      11.12919998       3.97056999       5.62047005       3.66689587      -2.50737227       0.50836473
Hf      10.56459996       8.29178003       2.31868005      -2.38439571       4.13022716      -5.29303652
Hf       0.31913103       7.24756996       8.39143997       2.76727973      -0.71509811       0.60869786
Hf       9.25378003       7.17116997      10.14999997      -1.47776425       1.12279789       4.73818636
O        6.66345006      10.41119994       2.10352998       0.32757270       0.22446332      -2.31267517
O        7.29273996       2.72213998       3.68625006      -2.14695515       1.60443340       2.27175843
O        8.74829003       0.13215305      11.33249996      -2.41499750       0.73848459      -2.20206533
O        2.71597004       6.67409001       3.13095005      -0.76044108      -3.37625805       1.17535934
O        2.35897998       0.13229601       5.92602995       0.33942856       1.55476932      -0.13943443
O        5.29898002       1.17608005       9.54450994       1.04429415      -0.04232105       1.52066621
O        6.76757005       5.55609997       6.13851994      -2.84578246      -3.20532379       3.01593162
O        0.68743006       4.12007003       1.64392997       0.89091231       0.97753472       1.43635333
O        9.21947995       4.32271000       0.91474803       2.54523136      -1.17609765      -0.67016833
O       10.63190002       2.36005001       9.75699994      -1.94518336       0.08579797       1.10477540
O        6.48598997      10.78989996       4.93853001      -4.92020321       3.16179262       4.87268279
O        4.32056994       2.87996994       1.69701999      -2.28969540      -1.89098660       0.34971313
O        0.71482006       0.70293606       2.58480996       1.18024284      -0.24334308       0.19703681
O        3.55963005       8.64716000       1.31265997       1.81293674       2.94592606       1.06111919
O        0.35653499       5.59888004       4.97832995       0.41473968      -0.71925484      -1.17204284
O        3.67132002      11.25250001       8.24479997      -0.01243190       0.27103775       0.62824370
O        1.58141001       0.66538298       9.22509004       1.23776124      -0.47113760       1.95284341
O        1.86662999       2.58510998       7.52010997       2.72382202       1.14316348      -2.69145794
O        9.60651996      10.85410006       1.54253999      -0.56478002      -0.53668115       1.50799503
O        2.10650999       6.02494998       8.63868997      -1.25913925      -1.19030930       1.58178933
O        9.37483996       9.25789005       4.09279004       3.27384924      -3.38681465      -1.09656991
O        4.72088995       4.90039005      10.88959997      -4.48194562      -0.43642122      -2.03340992
O        5.83100004       8.03970001       0.74836696       2.34863076       1.33737632       1.65375306
O        0.84974805       8.93237998       1.16211005      -1.13917367       0.32383553       0.33940620
O        9.34357998       8.04088004       0.37210097      -0.80606069       0.98729637       1.42237281
O        9.80448994       9.22844000       6.54302003      -0.67270932       8.47904142       2.01479035
O        8.78824999       9.28412005      10.18610003       0.76924634       3.61663713       0.58146682
O        6.65311996       7.73021999       3.90919995       1.34650902      -0.62551623      -1.35305091
O       10.62249995       2.19939995       6.92190994      -0.99349257      -0.30488782      -0.33502884
O        0.99748202       3.14926004       4.54243001       1.59064098       1.17941609       0.91877626
O        1.45192996       3.21769994      10.32589999       0.31139343      -0.26783245       0.74889159
O        2.12793997       9.62588005       4.14622998      -0.34753513       2.02744131       1.92262146
O        5.99493001       5.14972997       1.73628995      -0.47734667      -0.74523445       2.12846905
O        8.03617995       4.16300005       8.81113999      -8.15805932       3.16277739      -0.17882779
O        7.36625004       6.27973002      10.88340003       2.73081454       0.91412519      -1.62883244
O       11.16429995       6.64764997       1.90531996       0.61114352      -4.22616691      -1.30773245
O        6.99018994       3.12817002      11.60900004       1.50959533      -5.39504016      -2.07564830
O        3.04482995      11.58478457       2.64034006       0.95399713       1.47897027      -0.76085074
O        3.74725998       4.26089000       4.60417000      -0.35727979      -1.33729129      -0.51816962
O       10.78370003       4.56996996       7.46074996      -1.30711468       1.09381682       1.15677269
O        6.13296995      10.56710001      10.91949998       0.75443922       1.74598170       2.50316753
O        9.13301004      11.50126160       8.01418005      -2.48689034       1.61879512       1.05898189
O       10.90560003       6.19130995      10.61879996      -1.58332965      -1.06663931       0.29937191
O        4.74421996       0.58098106       0.40092194       0.13866604      -1.07095260       0.06196044
O       11.77679999      11.30860003      10.83610005      -1.55959826      -1.35022401      -1.20652405
O       10.93239995       1.73321998       0.62805203      -1.02699166       0.21402383      -0.24146700
O        5.03729002       1.73685004       4.51979001      -0.39595481       0.74904710       1.28354048
O        3.24607000      10.15600005      11.26470003      -0.68783740       2.28699908      -1.24117062
O        1.44622005       5.79232999      11.35705053      -1.66346034       0.30280308       2.73191512
O        9.30312999       4.44541996       5.06927995       1.48557024      -4.10857340      -0.35174042
O       11.63128052       8.38389002       3.76807001       4.37736689       0.62985275      -0.53310092
O        9.22993001       7.22806999       6.02470994      -0.18785695      -4.05747882      -1.94036278
O       10.21239997       7.85493002       8.71798996       1.73600677      -0.42940274      -1.75063431
O        8.67722999      11.74061055       4.74675000      -0.78302578       1.84927814       0.44217129
O        2.04090002       0.90847804      11.72190003       1.99254349      -0.77220514       1.37593884
O        0.97536203       8.49065006       9.79592994      -0.79670298       0.02004225      -0.60063393
O       11.52897461      11.02940005       7.76283994       0.47419001       1.70615680       0.28092520
O        8.18760005       2.04739001       1.77554001       2.59811184      -0.68748508      -1.82476650
O       11.09299999       0.51604746       4.90881006       2.52175283      -2.53765778      -1.47073280
O       10.33360001       2.59208005       3.54172001       1.08953570      -0.60196232       0.00348866
O        0.84379799       8.11590999       6.77517002      -3.22618227      -0.63705166      -0.09627357
O        7.23941003       2.03225005       6.81694004       1.97389574       1.97855237       1.63047987
O        4.97633000       3.13966000       7.08501999       1.64837821       1.36183855       1.99510656
O        8.32116997       5.63602998       2.89887996       0.10880659       1.56612108       2.33816143
96
Lattice="11.83650383 0.0 0.0 0.0 11.83650383 0.0 0.0 0.0 11.83650383" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.08793055 stress="0.06825793240285435 0.001075673054784348 0.01287819316056269 0.001075673054784348 0.066059038701459 0.018327961785722248 0.01287819316056269 0.018327961785722248 0.05787920638468476" free_energy=-2699.08793055 pbc="T T T" config_type=wetmd 
Hf       4.04137005      11.53158283       9.21963003      -0.20526022      -2.94136574      -1.65950103
Hf       9.81587000       2.06006004       0.18182302      -0.44250089       1.99396409      -2.81604993
Hf       6.19634004       4.45464005      10.87120001      -1.32677024       4.94946505       3.13659930
Hf       1.44649001       5.07394995       3.92265998       1.00465252      -0.38791355      -4.36540869
Hf       8.80444998       3.24120997       2.74829001       1.48696970       1.44751734      -1.53651537
Hf       9.77288999      11.51820983       6.30728004      -1.71831075       1.61458556      -1.07277364
Hf       7.85540005       5.89335998       4.71153006      -3.47214110       1.20007475       1.60223224
Hf       6.28786995       6.70463005       2.04210004       2.38734434       3.79084359      -1.38994296
Hf       8.36780999      10.50679999       0.20142699       4.78110114      -4.61055792       0.69473671
Hf       0.94818397       0.94850095       7.46930004       5.24930182      -2.29031567      -0.66015352
Hf       9.87891003       2.79521003       7.98581997       1.09276394       1.01026023       2.35217437
Hf       4.89225998       3.97637995       3.43440005      -3.20402876      -2.86015690       1.75084215
Hf       8.19278006      10.07240006       3.50371995      -0.51889546       1.95738582      -2.13115056
Hf       1.66015003       9.78065995      11.18690005      -0.50254888       0.38040487      -0.58529960
Hf       0.64761395       1.12795004      11.11219999       0.20214167      -0.45739969      -2.04289730
Hf       4.82233997      10.29040005       1.08029001      -0.51894533       0.26763468      -0.51511795
Hf      11.76627714       5.41281000       0.57039698      -3.64136061       2.52788556       0.33697666
Hf       6.47534005       0.99540996      11.51380002      -2.55238131       0.63277881       0.51797209
Hf       9.71921997      11.08139999       9.25982999      -0.75955062      -0.40070114       2.12557366
Hf      11.01030000       0.73852197       3.11996002      -1.40340947       2.39508083      -1.96371528
Hf       2.55750001       0.96791897       1.95088996       3.02092011      -2.80191675       2.98200751
Hf       7.33640995       2.11056996       5.23655002      -1.59247493      -7.48466116       2.96193447
Hf       2.73047003      11.00939995       4.92386001       0.44089000      -1.23030144       0.92134847
Hf       5.70442003       3.93851995       7.64401003       1.46763831      -0.65170106       1.39111526
Hf       2.23002005       4.58883002       9.98062999       0.09256215      -2.00647710      -1.59558110
Hf      10.93080001       7.89543998       5.17722996      -0.88102537       1.13747366      -0.47626165
Hf       1.88756005       8.34088999       2.79284995      -1.45739342       2.61611323      -0.49560670
Hf       2.92795997       3.22733995       6.33951995       1.33890480      -2.03960135       1.99581032
Hf      11.08699995       4.14874004       5.57905003       1.51644636      -0.56528410       1.17355923
Hf      10.62139995       8.86677000       1.67636995       0.78217416      -1.72510430      -2.38263571
Hf       0.28309804       7.21039995       8.53042000      -1.07008528      -0.20948141       0.36701812
Hf       8.93978004       7.17224995      10.63879997      -1.93550007      -0.91648475      -2.18399261
O        6.96541995      10.49579997       1.84376001       1.39681111       0.53430836       2.20619519
O        6.85715003       2.93270996       3.55748999      -0.44769965       1.27028512      -1.43093732
O        9.31183000       0.20294503      10.98959997      -2.64251695       1.44251503       1.66411086
O        2.32957996       6.68603999       3.41116003       0.73066764      -2.30704631       0.39508057
O        2.89341004       1.17841995       6.36638006      -1.73480385      -0.04991031      -1.25954082
O        5.54709005       0.91126201       9.92278002      -0.68824997       0.74643503      -1.34715292
O        6.78711995       5.01450999       6.68372998       1.77537326       1.40527569      -3.80233873
O        0.66136903       4.69213003       2.10265003       2.43892056      -1.40006830       3.93605257
O        9.52252000       3.89216003       0.94769903       0.38328265      -1.80199984       2.14181185
O       10.56619994       2.34569998      10.03009994      -0.54729584      -0.12084077      -2.17442576
O        7.05965000       0.07437941       5.04510001      -0.66233359       2.69001006       0.12431375
O        3.42344999       2.45358994       2.92805999       1.27182393       0.86874537      -1.57854939
O        0.97867895      11.77638031       2.93592002       0.76263282       1.70916359       0.97253789
O        2.61142002       9.37927996       1.14655999       0.67406053      -1.08628871       0.54076522
O       11.68144184       5.98918998       4.58660002      -1.87322662      -1.39324607       1.89605116
O        4.24156001      10.34980001       7.74626997      -0.27187876       2.40744741       1.79872398
O        2.08552001       0.15443998       8.93113004      -0.99831960       0.43999350       1.03465867
O        2.07080996       2.68826000       8.17235996      -2.16787450       0.44376380      -0.53351505
O        9.67955999      10.80879998       1.79559006       1.15113749      -0.40363567       3.16418181
O        1.48040006       5.65582005       8.44516000      -0.10369043      -0.03903788       1.02069483
O        8.69443003       8.49249998       2.59082000       0.38707017       0.49992405       2.52241378
O        4.38769006       4.11450000      10.25950003      -2.51042698       0.71475496       0.10401967
O        5.54199005       8.51274005       1.32002999      -0.46842455      -1.32941416       0.86072509
O       11.82797871       9.60666003       0.20331503      -0.94552943      -1.03380989       2.43259423
O        9.07271996       8.38909996       0.25160596       1.35788384       2.75595955       2.22227191
O        9.81933004       9.98609999       5.16469001      -0.42363121      -1.23927678      -1.26171839
O        8.98821998       9.53612997       9.99053998      -0.26478821       0.10292836       0.46708293
O        6.18142995       6.93620995       4.09784000       2.68248081      -1.02243572      -0.32269769
O       11.11760004       1.90162004       6.53174004      -2.37094855       0.66207535       2.02376379
O        1.13291996       3.34704003       5.46660005      -1.86529234       2.60665673      -0.56382692
O        1.33794004       3.15609000      11.21909995       0.39672898      -0.42384716      -1.37099953
O        2.83485001       9.10634995       4.39835996      -1.32323851       1.93490456      -0.69301139
O        4.86994994       5.58045999       2.41082004      -2.08013610      -3.27729834      -0.91214800
O        7.12160996       4.82433004       9.43129997       0.84787874      -0.92027925      -5.08302737
O        6.97152996       6.38709997      11.62831381      -0.46247273      -1.33162102       1.25534897
O        0.26224295       7.31305002       1.58379997      -1.00007919      -0.58413763      -0.93523166
O        7.08250002       2.97535996      11.52380482       1.65398648      -4.27909920       1.64896279
O        3.78444998      11.33521180       3.01932002      -2.31685531       1.32906475      -1.32294009
O        3.18676004       4.30497006       4.52549999       2.72390874       0.81912442       0.25498265
O       10.85070002       4.65144003       7.52543998      -1.90742309      -3.27737058      -2.45643433
O        6.81268005      10.87419997      11.28860000      -4.56529764       1.23651325      -1.76756390
O        8.37786995      11.39280006       7.56711998       2.44829535      -0.40308537       1.08682995
O       10.01289997       5.93113003      11.51929997       1.36332416       0.06731474       0.25525347
O        5.01834999       0.64255195       0.96262995      -0.02646188      -0.07808212      -0.94030134
O       11.56812081      11.29760000      10.39160003       1.56415793       2.53708063      -0.36877921
O       11.51140005       1.57658005       1.02508006       0.03661423      -1.26644230      -0.62977773
O        5.20292003       2.75260003       5.83749997       1.38131504       1.19818872       0.53382993
O        3.94579005      10.40099999      10.96719998      -0.51392905       0.18744217      -0.14144217
O        0.95590102       5.83220006      10.96820004       3.45705609      -0.01799641      -2.37631820
O        9.32081000       4.02379000       4.72460004      -2.08367592       0.00631670      -0.44387823
O       11.66166387       8.74513004       3.49541001       0.42743059       0.19270059       0.85712779
O        8.88718004       7.38088005       5.23370003       2.37411530      -0.74578214      -0.20289057
O        9.79169997       7.18991002       8.80739005       3.10022352      -0.11042921       1.15062663
O        9.05019994       0.87002896       4.35487004       4.02255433       1.00374326      -0.01601232
O        1.87340998       0.01966896       0.29939395       0.48035190       1.13898743      -0.63315736
O        1.22287999       8.55242998       9.59995003      -0.16197949      -0.00278630       0.63399272
O       11.02070003      11.27879996       7.83402995       1.64314694       1.24135517      -2.09077378
O        8.89432005       1.46761995       1.70295994      -1.39594539       0.35106237       2.43286486
O        1.10533001      10.97180000       5.94019005      -0.03351912       2.17731597      -0.24476409
O       11.23769995       2.65434001       3.37254000      -1.90894977      -1.62934830       0.84858079
O        0.37078002       7.70485996       6.57724998      -1.30067554       0.39988201       0.95456243
O        8.11956004       2.22356998       7.40382997       1.05011834       1.66693553      -1.43470244
O        3.93593000       4.51073004       7.68697997      -0.72859781      -0.39641190      -1.75870136
O        7.74093999       5.35193001       2.77389000       1.15158774      -1.15919063       0.21924838
96
Lattice="11.81536589 0.0 0.0 0.0 11.81536589 0.0 0.0 0.0 11.81536589" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.10529766 stress="0.058819108166080165 0.011550101299543319 -0.01723711686431319 0.011550101299543319 0.05231139186025002 0.0020120412619617227 -0.01723711686431319 0.0020120412619617227 0.07541366699613247" free_energy=-2691.10529766 pbc="T T T" config_type=wetmd 
Hf       4.22054003      11.36999997       8.70419998       2.18134701      -3.05664633      -0.29456050
Hf       9.62997006       1.95921995       0.02935102       0.10589127       2.01926674       0.89931886
Hf       5.26411001       4.87172998      11.23320001       1.99347899      -4.21014326      -5.18607932
Hf       1.57336000       5.35437999       3.88566999       1.68418677      -0.71016244      -0.44965467
Hf       8.99945995       4.23439000       2.33001000       1.24297011      -3.62050596       0.61082588
Hf       9.73582995      11.72122873       6.21986004      -0.66859391       2.37744354       2.90610102
Hf       7.37042997       6.29312003       4.69680998      -0.62011966      -0.55962278       3.30909998
Hf       6.37329001       6.50745006       1.64765998       1.54642312       5.14842795      -2.11068396
Hf       7.91178002      10.11640005       0.45190596       3.89270816      -1.96159445      -0.87982550
Hf       1.09330003       0.38580797       7.32534998       4.23871958       1.35704910      -1.23404574
Hf       9.31739999       2.93551998       8.02038001      -2.06519483      -7.06065255       0.95021048
Hf       4.78405004       4.02046997       2.96478994      -2.36857703      -0.43780943      -0.81838093
Hf       8.25753000      10.20560003       3.99680001      -0.87060299      -1.18095534      -0.25865584
Hf       2.25034998       9.60780998      11.06160002      -0.24957578      -1.03024874      -1.85539875
Hf       1.39979003       0.90359204      10.84909995       1.73506335       3.92311933       0.47575663
Hf       4.96921998      10.11330005       1.35938006       0.31837198      -0.23753267       0.89947004
Hf       0.41332997       5.17851005       0.38754601      -3.87990195       0.90592463      -0.15207284
Hf       5.94155004       1.03046000      11.35470002       0.47937269       0.06431238      -2.76658540
Hf      10.03589995      11.71933012       9.52595998      -3.70245325      -1.98931172      -2.86721122
Hf      11.50071383       1.47415003       2.95221001      -1.95758675      -1.70002759      -0.20060853
Hf       3.29336003       0.99758103       2.46255998      -3.00853886      -1.40115606       8.61137576
Hf       6.66766996       1.49357000       4.94262005      -2.81846319       3.50891051       4.60722572
Hf       3.59735002      10.67140004       5.40757005       2.47316982       0.29866681       3.59862022
Hf       5.79857005       4.12942005       7.62659998       1.30636564      -0.83385825      -3.88434947
Hf       2.06612999       4.30912999       9.34441003       3.39661218      -3.85780052      -2.71887208
Hf      10.83579998       7.86550006       5.28259999      -0.82978830       0.22871048       0.47619592
Hf       2.08647995       8.19818000       3.20526998       1.49425069       3.12225520       2.28993904
Hf       2.26194003       3.17614002       5.99742006       6.44556295      -3.76587684       4.82224850
Hf      10.35429996       4.20128004       5.81262998      -1.52083412       1.80480172      -2.71573445
Hf      11.05700006       8.88613996       1.58684003      -1.15336881      -0.13905000      -0.47304223
Hf       0.21360197       7.04316997       8.61457996       0.01988640      -0.22377488       2.71338823
Hf       8.90824001       6.57514998      11.53152087       0.79887506      -0.96938212      -2.98437027
O        6.85718004      10.74969999       2.92683001      -2.34588104       0.74917989      -2.02296057
O        6.11688995       2.64326997       3.19121005      -0.93622571       0.56176447       1.53122508
O        8.11146999       0.87636306      11.07050006      -0.02396000      -0.48195095       1.32143740
O        3.18876001       6.68199999       3.48357998      -3.35880390      -1.36591732      -1.00938695
O        2.06545002       1.16329000       5.55856996      -1.70898108       1.86592300       1.18235919
O        5.38493997       0.92537804       9.36705997       0.09940923      -0.98958514       2.88994813
O        6.63589998       5.57250004       6.38671002      -0.13409696       0.22318920      -1.48924323
O        1.25939004       4.78905999       1.94113004       2.69383953      -0.58017973       4.38733573
O       10.52200005       4.47246998       1.15479003       2.54802219      -0.99773465       0.60910591
O       10.39729997       1.91526006       9.74329998      -2.77548839       1.62992215       0.37286717
O        7.87433996       0.09927459       5.28305004       0.99456428      -2.29063317      -0.68797761
O        3.26623006       2.68590997       2.03821005       1.86950457       5.50930765      -0.70597797
O        1.40136998       0.60191503       2.65080002      -1.57213459       0.32310449       0.68160265
O        2.83809000       9.45282996       1.75800002       3.02293018      -0.79276775      -0.89763058
O        0.60674102       6.76559005       4.94904997       1.46487643      -0.12887384      -3.46053636
O        5.16457004      10.47590004       6.77698006      -3.84791243       1.85047294       0.38882022
O        2.56511003       0.46689304       8.70545998      -2.79641410       0.54701685       0.55244890
O        1.74626004       2.72969996       8.00412006      -0.72835341       0.77581931      -2.19035586
O        9.38447003      10.62420001       1.87226004      -0.52306086      -1.47629047      -0.07346611
O        1.41686004       5.88790001       7.63953001       0.02766746      -1.01103939       2.53699474
O        7.18644003       8.43693003       4.47679003       2.99843005      -0.14253533      -0.75331458
O        3.80282998       3.86189003      10.62840002      -3.25862673       2.86173795      -2.35941492
O        6.35302004       8.66250001       1.49750996      -0.95116679      -0.99592429      -0.68131637
O        0.63514705       9.81166002       0.59850594       0.16033057      -0.60255945      -0.98019230
O        9.30273995       8.02091005       1.17312996      -1.21344344       0.83889360      -1.88260178
O        9.74521005       9.94394001       5.64534000      -0.41019593      -3.33527169      -0.97596168
O        8.73031005       9.85510004      10.48290005       0.11432873       2.11487700       2.75972956
O        5.77985995       5.76405997       3.30856995       0.56010402      -0.90611686       2.44854185
O       10.64739996       1.91605003       6.94833004       0.38551213       2.17744337      -0.93674764
O        0.89817599       4.25509997       5.63901996      -5.50735757       2.06250257      -2.70564435
O        1.45714997       2.85791004      10.63630001      -0.84480649      -1.01129294       0.45457312
O        3.14492004       8.92095004       4.68516996      -1.40585819       0.49269779      -2.29516281
O        4.67320005       5.56408005       1.13378999       0.35228482      -0.84978099       1.96755669
O        6.09087003       4.89364996       9.29744005      -0.41965498      -0.39671619       1.62130120
O        6.66675995       6.44826004      11.29969996       1.46683791       0.60938198       3.41479158
O       11.62030093       6.81684995       1.27914994       1.27341681       2.35463669      -0.53189069
O        5.73856004       2.85931004      11.55534194       1.17926357       0.83809456       1.45966032
O        4.31340999       0.41651303       4.37515000       0.46795538       0.40587228      -2.10723008
O        3.17924994       4.07882996       4.21676006      -0.10914018      -0.02776212       0.95100974
O        9.70215001       4.70706998       7.80277004       2.13231610       0.21475843      -2.30098642
O        6.06823002      10.70890000      11.68398493       0.39905369       0.85197203       0.89079375
O        8.74002004       0.46503898       8.13278999       1.71837931      -0.24144999      -0.62790371
O        8.76660000       4.61096001      11.63188295      -1.34708565      -0.24848956      -0.14421229
O        4.48042999       0.34813196       1.35279004       5.81214011      -3.66218316      -5.44651929
O       11.58053786       0.12145995      10.61219997       0.95904073      -2.55236736       0.08989718
O       11.55600490       1.43192995       0.82254501      -2.23697324       1.07642314       1.75846714
O        5.90223004       2.03060001       6.86069004      -0.43459524      -0.05359446      -3.12466128
O        4.11104999       9.60941002      10.27140004      -1.59604885      -0.62922352      -0.24043733
O        0.88779100       5.43684995      10.20659997      -1.50249398       1.97670982       2.05205745
O        8.18661004       4.61506998       4.26718000       1.98300674      -1.85551269      -0.91267404
O       11.53753784       9.00135998       3.50535995       0.97488276      -1.41496251      -0.33418919
O        9.72093006       6.17621006       5.51167997       0.70065731       0.16142485      -1.08052613
O       10.12749999       6.96331003       9.99520003      -0.30450193      -1.00077694       1.77768370
O       10.37950001       0.30781096       4.48063995       2.35174986       2.00136382      -3.03431196
O        3.05530994      11.53612685      10.94260002      -3.14654628       0.44143389       1.70718430
O        1.09215004       8.57461000       9.49101001       1.91175627       0.92668765       2.33798856
O       11.40039996      11.18459998       7.87433996      -2.78362940       0.54772082       0.38859772
O        8.65244998       2.18876002       1.73831999       1.61269696       1.53641384      -0.85426834
O        2.24059001      10.62810003       6.78298002      -0.96107051       1.19173904       0.25553486
O       10.59600004       3.16560000       3.80271998       0.86945142       0.80487556       0.42805678
O       11.36159995       7.83383004       7.03725000      -0.70042248       1.48195114      -0.19017751
O        7.96073994       2.81716002       6.27101998       3.10970194       0.49281606       0.92132734
O        4.00835000       4.16580995       7.17310001      -2.93754971      -0.34590559      -0.51037535
O        8.27781001       5.99220995       2.29382001      -3.03128736       2.07649373      -1.91028729
96
Lattice="11.78465304 0.0 0.0 0.0 11.78465304 0.0 0.0 0.0 11.78465304" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.72904625 stress="0.08836711403846745 -0.0054304458428906825 0.004817150481291057 -0.0054304458428906825 0.07212320128120547 0.011157442361800317 0.004817150481291057 0.011157442361800317 0.07248404895710735" free_energy=-2678.72904625 pbc="T T T" config_type=wetmd 
Hf       5.44990000      10.34749999       7.49100003      -4.14410618      -0.75545490       1.87565954
Hf       8.20018006       0.99246306      11.66002303      -0.12486907       1.28211069       2.46182996
Hf       5.19853006       5.86446006      11.32053499      -1.77281948      -0.90665481       3.18329691
Hf       1.08620997       5.11308001       3.83720005       0.40195563      -0.80821178      -0.17806374
Hf       9.80405001       3.41244003       1.97050005       0.17345639      -1.54365421       2.11949903
Hf       9.36816998      11.73406647       5.36687995      -0.56125735      -2.31737376      -2.26801575
Hf       7.41901995       6.97012001       8.23697999       3.51794872      -1.01979182      -3.18478681
Hf       7.86052998       6.83511998       2.16045004      -1.32355209       0.33865704       0.15863670
Hf       8.36207998       9.37732006      11.06190003       1.89877623      -2.47492933       2.12403043
Hf       1.40493004      11.55580309       8.83390001       1.27464211       1.02581309       2.09346902
Hf       7.98775002       3.22588001       9.06289998      -0.00170183      -0.68525696      -2.65283822
Hf       5.45493995       5.09813000       3.75630006      -3.09779902      -0.42158770      -5.42485243
Hf       7.62085995       8.98216002       4.91144000       4.62671992      -0.33588439       1.32847546
Hf       2.66917996       8.76810005      10.26359998      -0.46661621       1.06884541       2.32863090
Hf       2.35585997       0.55260006       0.16155699      -0.87575400       0.01483692       3.01429439
Hf       5.89826999      10.00739997       2.08272000      -2.25426600       1.57481694       2.84827138
Hf       2.30232995       4.66263003       0.85481796      -0.23176808       0.69130594      -0.02811883
Hf       4.92840000       1.89189005       9.55894996       2.17827456       0.48622512       1.48028936
Hf       9.51892999      11.78171265       8.49006001       0.84298791       5.15185623       1.35123069
Hf      11.44003702       0.57097905       2.27982999      -1.14942360       4.39481982      -3.09087165
Hf       4.28375002       1.66470999       2.54515002      -1.74146918      -2.42424063      -1.05281983
Hf       6.06491005       1.25191999       5.00168004      -1.46142115      -1.22023502      -3.82202844
Hf       2.48745000      10.89839999       5.73942006       1.62534916       3.06604270       2.11768157
Hf       4.80160998       4.84009995       7.48471998      -1.68268891      -1.16730989       6.10777580
Hf       1.03281006       5.56050003       8.48479004       0.34504926      -2.45042241      -3.98444122
Hf      11.22870001       8.06341998       4.59958001      -2.50946097       0.94315084       2.95623402
Hf       2.88567004       8.15542006       3.32923001      -0.39262535      -0.17659925      -4.72152985
Hf       1.40250994       2.51516998       6.48442001      -1.29013553       2.47815744      -0.48257343
Hf       9.96137006       3.71549004       6.02830998       1.50432262      -1.79817023       3.17416151
Hf      11.77655227       9.30169995       1.26263000      -1.65782326      -1.77908747      -2.61555366
Hf      11.22670004       8.38047995       8.31535006       0.39650491      -2.31987486       1.83836492
Hf       9.78054999       5.64524006      10.93880002       2.37274561       3.97628996       0.43428305
O        5.36211000       0.00863768       3.04335000       1.09910583       1.52135474       0.82705603
O        5.53928000       2.78702001       3.42751001       2.05342385       1.60780091       2.52945299
O        6.70581004       1.73266996      10.40520001      -1.24626466       1.11940832      -1.04200702
O        4.31044002       6.92656004       3.52650003       2.01109053      -2.06146802       1.30385639
O        1.14148000       0.70580797       6.07960999       1.40328621      -4.67867850      -1.05633885
O        5.81360999       0.19570396       8.58270000      -1.02723682      -0.71432639      -1.45470220
O        5.06620997       5.11961000       5.68206003       0.88705366       0.43000541      -0.04666716
O        0.79273204       5.50031004       1.83203002      -1.38135226       0.14262295      -0.35169427
O       10.09489996       4.48853995       0.46974699       1.37965077      -2.91706888       0.41894482
O        9.25982000       1.75809995      10.29630003      -0.23767797       1.00058493      -2.62837292
O        7.40105001      11.05309996       4.65986005       1.03551092       0.05978574       1.53256429
O        2.52751004       4.49692001       2.90241003       2.98603269      -1.93303935       1.38082089
O        2.39352997       1.57090002       2.14625000      -0.65249509      -1.26782639      -1.14158168
O        4.07929006       9.67362006       2.49979996      -0.22996176      -2.04675281      -0.51528073
O        1.34490998       7.08556000       4.35215003      -2.17122281      -0.87607106      -0.43684311
O        4.68092005      10.73629997       5.74170003      -0.23517634       1.18575107       1.14238699
O        2.64726003       1.14083997       8.10548000       0.28305591       2.68387406       0.64426777
O       11.71085978       3.98679998       7.54538997       0.00720769       0.67300317      -0.05056457
O       10.45810002       8.97601998      11.44151706      -2.89990118      -0.16112177       0.38453938
O        0.96173104       7.33421005       7.63621005       0.46431053      -1.65203448       0.43059154
O        6.71027006       9.00956005       6.80509999       0.54670286      -1.35781646      -0.36829861
O        3.48641995       7.43930994      11.66079999       0.91510439      -2.03382602      -2.58587850
O        6.91116999       8.55083005       3.14743005      -0.31807265       0.30719352      -0.83427836
O        0.37154100      11.20680000       0.89822296       0.94600070       0.22373727       2.05758541
O        7.50704000       8.32096002       9.49061995       0.35624135       1.04665244       3.33587162
O        9.63433003       9.55525005       4.75457000      -2.55004367       1.01415833       0.21068340
O        8.79130002      10.69170001       9.83790001      -1.14625423       0.52589562       1.30566801
O        7.17866995       5.15337999       2.87592001       0.55304559       1.25323888       0.29718504
O        9.24416998       2.28536005       7.40779000      -1.30587816      -1.22831828       2.02124193
O       11.28539999       2.39015001       5.50015000       0.84370425       0.08326773       2.17416196
O        1.71825002       3.63693001      11.20324999       0.44314249       1.92048372       2.00711742
O        2.18236996       9.46901998       4.46418001      -1.39270942       2.48041428       2.54555600
O        4.83636999       5.01157997       1.52955003      -0.47115196       1.23529893      -0.89767969
O        5.68983000       5.83583997       9.01978005       0.30835244       0.82644006      -1.25286178
O        6.63420001       7.22730003       0.42781296       0.27276704      -1.13241322       0.81064284
O        1.44538004       8.26833000       1.68539995       2.19599541       0.15846818       0.77005947
O        4.71622003       3.84822000      11.06420004       0.62230873       0.86947960      -2.23337477
O        3.60971005       1.91657996       4.91814994       1.67282736      -1.77753185       0.11257223
O        1.76505996       4.47690001       5.78024999      -0.31022859      -1.38919865      -1.43899695
O        8.09096001       4.86223000       7.59504001      -0.57663468      -1.00545181       0.68787545
O        7.45159002      10.30989999       0.95610104       0.84537385      -0.26594218      -4.03065312
O        9.53865997      10.57050004       7.11536998      -2.64200671       1.98029329      -3.33543283
O        8.28018996       4.85733006      10.11330004      -0.31123296      -0.11825200       0.50200672
O        4.31234006       0.55638894       0.45959404       0.84633014       1.94847393      -0.13439439
O        1.26250001       1.32199000      10.64309998       0.69860174      -2.76572265      -2.80421005
O        9.58359002       0.26509400       0.97989897       2.80038691       0.20699752       2.15200768
O        5.92680005       3.04470005       8.24160005      -1.44597447       0.91313487      -0.22491136
O        3.90195000       9.07633000       8.90732995       2.74960845       0.02827531       0.28495404
O       11.67050006       6.36633001       9.68165000      -4.24243999       0.37745605       3.78615914
O       10.19010004       3.89725995       4.17471004      -1.33931912       2.15754139      -4.08399883
O       10.87570004       8.49763000       2.82277995       0.09993585       0.89584369      -0.44004183
O        8.76346998       6.78799998       4.70274004       0.03701201       3.06961725      -1.51297693
O        9.29979001       7.38218997       7.65205004      -0.79584202      -0.11301590       2.47616460
O       10.77459997       0.14311895       3.95373000      -1.57216088      -0.92642266       1.87704637
O        2.40401996      10.47969999      11.48659996       1.20139887      -2.82838133      -3.08163291
O        0.72157101       9.40398001       9.58814998       1.91401565      -0.13553141      -0.63207426
O       11.33290003      11.45570001       8.45203000       0.62885109       0.94707371       0.32415768
O        8.04317996       2.48581995       1.17583002       2.54963003       0.45416222       0.34477831
O        2.69364996      10.51679996       7.65559003      -1.65567355       0.09920746      -2.76247888
O       11.69999999       2.64804996       2.15933002      -3.83195587      -2.01590286      -0.49156628
O       11.20649608       8.91615995       6.62486998       1.30728052       0.86038572      -5.12377784
O        7.86336996       1.79860003       5.18932000      -0.11168038      -0.98864545       0.21210505
O        2.90191000       5.13042996       8.70653997       3.03707413      -0.43491505      -2.05494998
O        9.27992002       6.60642994       0.94391205      -0.32004802       0.63010446      -1.33118157
96
Lattice="11.79434494 0.0 0.0 0.0 11.79434494 0.0 0.0 0.0 11.79434494" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.22852245 stress="0.056190234760165096 -0.0018602795917167837 -0.006207484425177802 -0.0018602795917167837 0.038379688675831664 0.018221685943352894 -0.006207484425177802 0.018221685943352894 0.06502637890071003" free_energy=-2686.22852245 pbc="T T T" config_type=wetmd 
Hf       5.78744001      10.14290005       7.21060004       4.45605532      -1.97601082      -0.02898303
Hf       6.89819002       1.81233001       0.60115104       3.71399537      -0.89349047       1.32848027
Hf       5.51470003       6.01936000      10.42029998       0.38437875      -0.14851602       4.36420418
Hf       0.40028403       4.79754995       3.64789996      -5.90320398       7.17047174      -2.41446038
Hf       9.41246000       3.61805000       2.62849998      -4.42487457       1.99319829      -0.84644111
Hf       9.41637996       0.37483100       5.25491000      -0.54250959       3.86892286       1.31512708
Hf       8.48085005       7.11719001       8.26958998      -1.30148043       0.32691067      -1.06386867
Hf       7.00167997       7.29220995       2.13107997       2.61424535      -6.65899485       0.05607167
Hf       8.22614999       9.47471998      11.76239217       2.29579200       0.20343958      -1.97497847
Hf       1.58210994       0.38584303       8.70207999       0.74768180       1.44600127       3.12993190
Hf       7.99730997       3.55632996       9.95972998      -0.29979975       0.74229793       1.25524594
Hf       4.63036995       5.09981000       3.77756003       2.10299352      -3.21581966       7.69422860
Hf       8.24105002       9.28874003       4.93663005      -2.02517510      -3.69306032       1.93350714
Hf       4.11422005       9.40762998      10.54860004       0.25960395       0.28327786      -2.71672397
Hf       2.51930003      11.53260991       0.21771500      -1.78790348       1.21201234       3.16915995
Hf       5.89349995      10.63520002       1.96624999      -2.64667474       0.44647493       1.51122343
Hf       2.10554002       4.75803996       0.14834903       2.13821643       4.70055520       7.81775582
Hf       5.04621001       1.70107997       8.90365997       4.55110676       3.12842975       0.06026779
Hf       9.59558006       0.25296499       9.39989996       0.50748722       2.32405463      -0.03927903
Hf      10.60350001       0.70730805       1.02893004       1.23447865       2.60282389       2.92678304
Hf       2.58924003       2.08211999       2.79599006       0.15842408      -0.74059720       0.59617037
Hf       6.06862002       1.12242995       5.79514997       3.55355588       1.53001621      -3.55671100
Hf       3.50548006      10.28129997       4.62722003      -2.67062257      -1.28939017      -6.36337585
Hf       5.05095995       4.69785000       7.53547999       5.86506458       0.43672744      -4.67911078
Hf       1.26360000       4.04070000       8.50696001       1.76494344       3.29421116       1.85641817
Hf      11.63532592       8.64747996       5.01590998       2.94461215      -2.81165316      -2.46672909
Hf       2.56733002       7.39596999       2.93234000       0.87882586       2.94408494       1.82226387
Hf       1.32897004       1.56772002       5.75235997       2.64286597       0.90937927       0.05485028
Hf       9.74089995       3.85594005       6.57396996      -1.73460710       2.81545129       0.64277729
Hf       0.19171602       8.51159000       0.96787402      -0.25334914       1.94314719       4.83398493
Hf       0.51507296       7.81119002       8.47885999      -0.97389964      -3.36199166       3.00825880
Hf       9.48528996       6.32349994      11.45600493       1.04081111      -1.37068082       4.88478895
O        6.95503003      11.70593229       0.73696198      -0.29513108      -1.50337393       2.66026365
O        4.32789996       3.25127996       3.96548003      -1.87677833      -4.79971290      -2.04839433
O        5.87294995       2.13679999      10.87659995      -1.68475771      -0.51120925      -2.18481205
O        2.91331996       5.76240002       3.93112004      -3.65460328       2.05584331      -1.29345875
O        1.73155998       0.47411203       4.24980005       3.06400640      -0.04306452      -0.54436832
O        6.04004999       0.29658803       7.69814995      -1.78032476       1.41797734       0.99889202
O        5.44138001       5.55225004       5.83521996      -1.31694780      -1.03555986      -2.39199120
O        0.38257305       5.28514999       1.80353002       1.54268288       0.81084532       0.56340361
O       10.14560002       4.57292996      11.76775176      -1.60429244       0.29323272       0.29373936
O        8.59558001       1.80766004      11.08660003      -0.06084062       2.67823481       0.41454317
O        7.29824995      11.13329998       5.88526997       1.66236711      -1.10943221      -0.97573507
O        2.25330005       3.62565995       1.83318996       1.56564340      -0.30185303      -2.57293848
O        3.71136002       0.52846096       1.77478000      -1.50813763       0.50897136      -0.79074646
O        4.42774995       8.70815998       3.17823003      -3.94020793       3.00043305       0.43207742
O        0.31801894       6.71646994       4.83251004       0.40897704      -0.49655937      -0.59729356
O        4.14484005      10.07679995       6.24596003       1.32992156      -0.62495346       2.59817275
O        1.90458998       2.36061998       7.63040996      -1.63360922      -2.36167159       0.31453979
O       11.20840000       4.01694996       7.92258997       0.13157467      -0.27648330      -1.95627372
O        8.78807999       7.74688997       0.94148205       0.94068855       2.75368045      -0.55248454
O        1.48946006       6.05525998       8.95575996      -1.39391647       1.15502431      -1.82603531
O        7.28780004       8.63412994       7.16496996       1.10188284       0.02712995      -0.90071236
O        4.44267003       7.57769997      10.41229999      -1.21408903       2.17522827       0.17407356
O        6.90273001       8.28051001       3.80447000       2.95832039       3.03499846       1.67640144
O        1.57011002      10.02580002       0.79879702       1.23799989       0.82519515      -0.85018337
O        8.00773004       8.53519001      10.08450000       0.96896249      -0.85877367       0.39078183
O        9.73270005      10.46939996       4.58795996       0.57617983       1.53605204      -0.04926092
O        8.16966003      11.43371091      10.46190005       1.25448006      -3.67480298      -1.20536811
O        5.30987000       6.52051999       2.96868002       2.32278864       2.69690996      -4.87826335
O        8.57873002       3.10394005       8.33197003       1.48080869      -0.88700210      -2.45331940
O       11.36849997       1.48538004       5.62750999      -5.00353347      -0.57538690       0.08731589
O        1.27256005       4.06202995      10.61750001      -2.20926734      -4.07583683      -6.50094705
O        1.92138005       8.95411996       4.61918997       2.61894707       0.77323158      -2.09257815
O        4.01896998       5.34246001      11.61650898      -1.38911310      -1.65633350      -0.82600313
O        6.05852996       6.07362000       8.55725995       1.38174797       2.12093210       0.52118956
O        6.70271998       6.57008997       0.14830599      -1.24421228      -1.18924402      -1.72555374
O        1.84731994       7.35710998       0.99791599       1.08290585       0.08579610       1.91907323
O        5.33448998       2.72417995       6.63052998      -0.23606965      -1.81692808       2.16386035
O        5.53741995      11.52587994       4.05182997      -1.70008017      -0.44204218      -0.69612863
O        1.38207998       3.50440005       4.18157000       4.87942414      -8.78766267       4.04523656
O        9.05171002       5.71503004       6.80349004      -0.09698879      -1.26334705       1.78194787
O        6.84510001       9.02903999       1.30964996      -1.81275759       4.09651043      -0.80095172
O        9.73855995       0.20723902       7.44390999      -0.79391988      -0.25133906      -0.70008902
O        8.63016999       5.54178999       9.97647005      -2.76503790      -0.38530736      -4.86782352
O        0.77396603       1.06949999       1.46475998       2.71947419      -1.83852975      -1.83380373
O        3.45942998       1.16756997       9.55224999      -3.09438022      -0.91437502       0.64506277
O       10.37630000      10.68489998       0.68763803      -0.76489919      -3.26607056      -1.89306360
O        5.93976999       3.69623000       9.16417005       0.69078212      -0.68937257       0.38092346
O        5.01873001       9.72536998       8.82577000      -1.20446051       0.07151047       3.59934228
O       11.16719999       7.43212001      11.51984890      -0.45450122      -0.40971575      -2.95637552
O        9.91995002       4.01955003       4.51519994       1.64051854       0.11612927       1.71934753
O       11.42340005       8.66293999       2.98067004       2.30132794      -0.11906280      -2.18573151
O        9.85419997       8.19851006       4.88051999      -4.28096447      -1.30530602       1.90035824
O       10.35660002       7.75215001       8.35932005      -0.39970230      -0.37756704       0.13613588
O        9.67856000       0.59291304       2.67006997      -0.36739297       0.36135999       0.83956824
O        4.79150995      10.48419997       0.28779098      -2.39019953      -1.00110558      -1.30084587
O        2.31618997      10.68750004       9.92123006       1.15448369      -0.70581398       2.12645975
O       11.53154995       0.73268299       9.95315004      -0.14978607      -1.34351203      -1.31503545
O        7.53181997       2.63686995       2.25768000       0.74332128       0.54296634      -1.46843328
O        1.99642995      11.40679999       7.14033004      -0.88512116       1.45229946      -2.53144362
O       11.02410003       2.80664000       2.27419998       0.18472282       0.80245590      -0.17425001
O        0.99576305       8.92706998       7.20340997      -0.58143183       0.54540200      -2.36857733
O        7.84587000       1.98879995       5.16438003       0.16134156      -2.50513134       1.74030126
O        3.34472998       4.37233999       7.60147006      -7.26336023      -0.43037977       2.10027989
O        8.47849000       5.56970001       2.28827995      -0.34650357      -0.26621150      -0.02485528
96
Lattice="11.88749174 0.0 0.0 0.0 11.88749174 0.0 0.0 0.0 11.88749174" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.56716919 stress="0.06011817710328681 0.011838712694814527 -0.0002261492929656411 0.011838712694814527 0.08693009639627368 -0.0033167216841215818 -0.0002261492929656411 -0.0033167216841215818 0.09436938382892175" free_energy=-2678.56716919 pbc="T T T" config_type=wetmd 
Hf       6.31694999      10.39400006       7.10619005       0.32828671      -4.94230630       2.85588746
Hf       6.46304001       1.29741999       0.95543599       3.13892162       0.75606779       3.73479889
Hf       4.57883001       5.51538997      10.81509995      -2.30307768       2.49653842       0.85707209
Hf       0.16208001       5.52176999       3.12486995       0.67821418       2.34497682       1.53685965
Hf       8.54596001       3.85503000       2.81910999      -0.89883906      -3.53339009      -0.86494856
Hf       9.50967005      11.29829998       5.70882003       2.43128167      -0.54247848      -1.55244343
Hf       8.00457998       6.76361001       7.95712999      -0.15121199       2.18526375       0.23784722
Hf       6.57579002       7.47162997       1.81957996       1.08104103      -1.11761209      -0.21440752
Hf       8.20180999      10.07740002       0.06047072       3.64146057       1.37543094      -1.50380989
Hf       2.29907003       0.28372602       8.87671996       1.90548600       3.45393889       2.27590060
Hf       9.04039004       3.60889996      10.34560002      -0.76537750       2.28304186      -1.58955070
Hf       4.93143002       4.37456998       3.07511996       0.71945398      -2.00767510       0.08699833
Hf       7.86779002       6.54767004       4.55581000       0.28317136       0.44400827       3.40038325
Hf       4.56564001       9.62118994       9.85627995       0.52783116      -1.41656669       0.44686081
Hf       1.71674995      11.66384178      11.71011277       1.96672196       2.49134335       1.16700949
Hf       4.79089003      10.53039999       1.62501002      -0.72608580      -0.00346893      -0.17936387
Hf       1.44318001       5.53342995      11.72080474       3.00305756      -1.30565916      -2.67574895
Hf       5.61050001       2.32136002       9.47022997      -3.09138425      -1.90695467       0.09352924
Hf      10.51880006      11.71983472       9.30071006      -0.41332593       3.19979732       3.57215790
Hf       9.96192005       0.31225600       2.12938001      -0.21754294      -3.35787743       3.16835564
Hf       1.64043000       2.14992005       2.47595995       3.41953036       0.35204605      -1.85604991
Hf       5.72408999       1.84070998       6.24393000      -0.48205850       1.36072450      -1.19203045
Hf       3.43998001      11.07840005       4.91538999      -3.80289966      -0.30310251      -0.90924941
Hf       4.79358005       5.71815004       7.59170005       4.94813039       1.14300772      -0.39467259
Hf       1.06918003       5.08254999       7.89986996      -1.29459967      -1.18206199      -0.13005119
Hf      11.63775777       8.46255000       6.07521998       2.51069643      -3.02471267      -0.38504021
Hf       2.95126002       7.08638002       3.65025001      -2.42228862       2.42136181       1.48097129
Hf       1.18085005       2.20397996       5.92746999      -0.18655067       4.77509851       3.81561193
Hf       9.33683995       3.14209005       6.05182005       0.42573361      -0.09571031       0.71656952
Hf      11.86129099       9.28688003       1.90557004       1.83962922      -1.03096381       1.20286002
Hf       3.24244996       8.49647999       6.87338006       1.80869875      -1.95412634       0.10408188
Hf      10.29349999       6.48789997      10.30719997       1.81074167       1.55498967      -0.25604974
O        5.32814997       0.40626502       2.15565005       0.85413726       0.93719844      -0.08409542
O        5.06312001       3.27839001       4.82123000       1.68977085      -1.86129146       1.15060004
O        5.70128003       1.12858004      11.23640003      -1.24511112       1.44420945      -4.57090772
O        1.49533995       5.91239998       4.56248994      -1.44902808      -0.12922021      -1.70197875
O        2.70792996       1.28908995       4.95021998      -1.76184627      -0.83351194      -0.15552568
O        7.85723999      11.13570002       6.41399995      -0.20536284       1.87947030       0.00368666
O        6.40797002       6.06608005       6.00283003      -0.81644818       0.89121801      -0.40174950
O        0.50576296       4.45091002       0.90643396      -0.56496376      -0.79578650       3.58682701
O        9.78026003       4.81275005      11.82765427      -1.01014366       0.10630964      -2.95912445
O        8.45212003       0.04138987       1.02509003      -1.78519383       0.57890039      -1.49232171
O        9.95160004       9.20978002       5.80987999       0.40746278       1.94605804      -0.20928809
O        3.76879005       3.24864001       2.20449005      -3.24319632      -1.24814374       0.91826270
O        3.55594998      11.08130000       3.14723995      -0.61927718       0.20803129      -3.28164577
O        5.30606004       8.63365998       2.59487005      -1.19364941       0.73201909      -1.61015462
O        0.28209695       6.90121997       7.22134002      -0.23296204       0.84859847      -0.90959361
O        5.02083002       8.76150996       7.62213001      -1.04354559       1.34068411       1.05034740
O        2.15995000       3.72890003       7.07426001       0.11494283      -1.06545814      -2.51116574
O       11.64783777       3.64736004       6.98486999      -1.21074410       0.50474661      -1.60015092
O        7.37852000       8.37355001       0.28085305       0.65891916      -1.92788197       0.36788303
O        3.35766995       6.60807002       6.73706999      -2.40547006       1.37908628      -0.30500923
O        7.54870002       8.67008005       7.48610002      -1.83321248       0.75862143      -1.38967922
O        4.10094001       7.70130998      10.88190005       1.80732561       1.28231766      -1.57037231
O        7.94936995       8.04122995       3.29931996      -1.29512404      -0.02610710       0.85564177
O        1.40445996       9.99915001       0.47264204      -1.60581134      -1.52161726       2.02069387
O        9.63311999       7.80004998       8.70420000       0.40825972      -3.73365553       2.95017764
O        0.52343301      10.31579998       3.47132994      -1.30483253      -0.91021899      -2.02948935
O        9.20684999      10.57100006      10.06880001      -0.53744083       0.48892328       2.01207633
O        3.85713005       5.67799006       4.28176005       3.87439917      -2.20296349      -2.16449951
O       10.11529995       2.34612001       9.26895999      -1.39809346      -1.77936898       1.61890646
O       10.35899995       1.69615998       5.47438003       0.06657211      -1.47783975       1.12265362
O        0.08097688       4.87375999       9.68662000      -0.62991647       3.09251008       1.54044560
O        3.56172005       9.06715996       4.57703001      -0.09797665      -2.27494197       2.88739542
O        3.05019997       4.25220002      11.61821568      -0.36190846       3.31716972       0.53988232
O        6.26898004       5.91179003       9.16628999      -3.83516503       1.18826910      -0.61195466
O        5.16511005       5.64773996       0.99147102       0.80556794       1.40945036       0.26333097
O        1.79690006       6.80780996       2.13183002      -0.33938138      -1.13415525      -2.44409193
O        4.72861003       1.06149999       7.89353001       1.29424468       1.18846336      -0.72369206
O        5.15098997      11.48955379       5.43755995       3.32307417       1.34723988       2.71300588
O        0.46279099       2.73521996       3.67949003       0.10284918       0.80921724       1.29099115
O        7.50061001       2.12948996       7.20356001      -1.82563284       0.74943949      -1.42373186
O        6.47139002      10.60169998       0.56379901      -1.32694862       0.81347372      -0.36773853
O       10.63399996      11.39679997       7.58149001       0.17130482      -0.83149446      -3.93566700
O        8.47084997       5.20336994       9.15882001       4.07261158      -2.13366586       2.89671937
O        0.67906904       1.02831000       1.09255999       1.21527801      -0.32029861       1.22519587
O        2.83370997       1.75580000      10.36960003      -0.51622212      -4.62004336      -2.50229571
O       10.31129997      10.18689998       1.28473996      -1.01096073       0.48395949      -0.32329647
O        6.93316000       3.22057995      10.39960002       2.00494849       0.54556223      -0.02347480
O        6.25860998      10.70159996       9.01561995      -2.70563217      -0.71195857       1.14585881
O       11.29839995       7.86543998      11.47520000      -1.10002381      -3.45495494      -0.92651390
O       10.05970002       4.66622994       3.69211003       1.61443363       1.50742586       0.36337440
O       11.55198868       7.35928996       3.45851998      -1.06778758       0.93364923      -0.52005711
O        8.82154001       5.85601998       6.49663002       1.35497126      -0.63100762      -3.34017548
O        2.86991998       5.53468004       9.58651995       1.06934435       1.39113062      -0.98237038
O        8.94853004      11.56825969       3.86632003       2.30559922       0.53083665      -1.27610146
O        3.95392003      11.22820004      11.76224774      -2.25301053      -2.53384657      -0.43817836
O        2.90119003      10.01369994       8.88657005       1.07061049       1.12683727      -0.04668974
O        0.63243596      11.75086571      10.04889999      -0.10852677      -0.65806524      -0.81363199
O        6.74519997       3.27715002       1.92115002      -0.25742912      -1.32531505      -0.11735923
O        1.44125995       1.43734004       7.75407000      -0.80938324      -1.57920538      -2.13402625
O        9.50519001       2.04210002       2.14725998      -0.71775118       4.69215597       0.05620058
O        1.70845997       9.21520999       6.20222000      -5.56038979       2.59961734      -0.54878066
O        8.10380000       2.87947004       4.51900003       0.53314442       2.05650623      -0.04336896
O        4.55971005       4.01540998       8.07570998       1.77369648      -5.30369732       1.96901051
O        7.53252994       5.79649004       2.76748998      -1.02081052      -2.99656011       0.89044198
96
Lattice="12.08133155 0.0 0.0 0.0 12.08133155 0.0 0.0 0.0 12.08133155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.91892664 stress="0.07882593657928878 0.007387502324238134 0.008015730639976145 0.007387502324238134 0.08095846933232195 0.00035822179811450665 0.008015730639976145 0.00035822179811450665 0.08389064652740189" free_energy=-2681.91892664 pbc="T T T" config_type=wetmd 
Hf       6.89386004       9.13038006       8.41086995       0.59399006       1.36144419      -5.05892610
Hf       6.86088006       1.65842999       0.49438101       1.36615903       6.14904560      -0.43190604
Hf       5.51881000       7.12517006      11.11370001      -3.54170348       2.56337252       3.19178103
Hf      11.65557153       6.80316005       2.58261996      -1.65883289       0.77575526       0.21151983
Hf       8.46379996       4.30513997       2.89824994       2.84676073       0.19048870       1.17277539
Hf       9.12601000      10.09120002       5.84939003       0.05034752       0.43436295       0.22788334
Hf       8.46927002       6.31513998       8.83368998       4.84898631      -3.19926093      -1.27379040
Hf       6.78024998       7.32182998       2.27277005      -1.63223950       2.21230352       6.36190256
Hf       7.83019006      10.59940002      11.82488257       0.50175000       0.00002484      -0.02693265
Hf       2.13867996       0.58353001       8.27556001       1.67190406       3.46678116      -0.97843237
Hf       9.85454002       2.98403006      10.22119998      -0.92249495       2.08654363       5.63748811
Hf       4.99582003       4.40246996       2.69719001      -2.96943489      -1.83533415       1.61270093
Hf       7.88367000       6.45818995       5.56455995      -0.87751736      -1.30809600      -0.78021461
Hf       4.28216998       9.92786006       9.66158002      -4.27340587      -0.65833315       1.58427767
Hf       1.05502994      11.95450354      11.75569653       0.04607661      -0.74614175      -0.09156264
Hf       4.26081997      10.35320000       0.97078102       3.75081719      -1.66103818      -0.45155648
Hf       2.39847003       5.71869998       0.49298103      -1.21703681      -2.64472316      -2.09782017
Hf       4.93046003       2.90940005       9.52332996       2.08619613       0.12025294       1.90335556
Hf      10.04579995      11.08240006       9.14579004       1.75016595       2.80365636       1.04698059
Hf      10.29959997       0.64022395       3.33073999       3.86842576       5.37759291       0.02004652
Hf       1.87793003       2.81237995       2.13072005      -4.09158887      -4.57216868       4.30227414
Hf       5.73142996       1.33790997       5.01063005      -2.67318620       2.68122944       3.94556044
Hf       2.03787997      11.93486159       4.48468004      -2.30252776      -0.61218660       0.95598898
Hf       4.86285000       4.62625005       6.94442005       2.70626359      -2.16629007      -3.58523113
Hf       2.30258001       4.54504997       8.67564997      -3.14031087       0.13530273      -2.43096492
Hf       0.28993601       8.31320000       5.85717995       0.34708652      -1.08510797      -0.59407083
Hf       3.12814995       8.13643997       3.08659996       0.44261681      -4.67228987       0.43160917
Hf       0.21541703       3.18565999       5.88318997      -0.16238518      -2.54189007       1.33684107
Hf       9.05795997       1.82212998       6.93080004       3.21918690       2.98870092      -0.29705036
Hf      11.00640003      10.00410002       1.43184003       3.85948706      -1.87219476      -0.46275269
Hf       3.04678001       7.97023999       7.18824995       1.23220402      -2.52856378       0.29854252
Hf      11.30350003       5.89256001      10.62699995       1.65406142      -1.43184681       2.43559734
O        6.07142001      11.45939995       0.62588703       0.41163362       1.18120158       0.48141734
O        5.90101996       1.30406001       3.28284005       1.35877887      -2.53266162      -2.65370672
O        5.82370004       3.04987996      11.44200005       0.45941902      -4.62975209       0.20386318
O        2.15294004       7.26792005       1.35666999      -1.69648591       4.07038751       1.99725464
O        0.36440304       0.77262399       3.77113002       0.80044730      -2.27689319       0.21387307
O        7.24666005       9.92927997       6.52124000       1.55001041      -1.06674932       1.76668212
O        5.96998999       6.08330998       6.02622001       0.93491589       0.03452929       0.15354027
O        1.13677997       4.05559004       1.10122002       1.36543994       6.04572905      -1.58375662
O       11.39769998       3.93568005      11.42589998      -3.34803667       0.47974849      -4.28961873
O        8.73637002       0.18686099      11.83941557      -3.09305367      -0.58001995      -0.23390482
O       10.70420002       8.95358995       6.50535003      -1.56629453       1.34266528      -1.04757979
O        3.67921996       2.76599996       2.42518004       2.70218720       2.16343256      -0.46620662
O        3.42190004      10.00209996       2.80987996      -1.04200899       3.50435090      -1.01829385
O        4.88746003       8.32389995       2.03110005       1.66693568      -0.62610617      -0.31206145
O        1.15393002       7.52935995       7.50761995       1.39938863       2.28019162      -1.47814457
O        4.95682995       8.51386995       8.02442005      -1.31537209      -0.05897560       1.45627530
O        0.54590101       4.39203000       7.56019996       1.86609027      -0.90632730       0.71864710
O       10.44430001       6.81874001       9.03642995      -1.54587553      -0.44877735       2.05322856
O        9.28235004       9.73482998       0.72835001      -3.79099141       0.25674343      -1.48844798
O        3.36345998       5.77696003       7.33978006      -1.27609429       2.86670857       1.93088485
O        6.91039999       6.85774000       9.82894995      -0.96546514       2.43307889       0.01922538
O        3.54764000       8.08787000      10.68889998       4.03815907      -1.47141321      -1.34861296
O        8.24639000       7.80172994       4.23849004      -1.90502053       0.16772177      -1.63088383
O        0.93600696      10.18289998       0.83063697      -0.93401283       2.33098501      -1.17079675
O        9.08730999       4.80369001       9.94384003       0.93278997       0.12150086      -0.66825225
O       11.00979996       8.81654005       2.94616994       1.14076437      -1.72538716       0.15061033
O        8.43825000      10.08330004       9.39063006      -1.67021552      -1.02794932       2.21128397
O        3.31011003       6.03968997       2.97499999       2.12301284      -0.47304575       0.78092533
O       10.13479998       1.19576997       9.29345001      -1.33173365      -0.28536099      -0.66034171
O       10.55399995       2.34485006       5.30245002      -1.16558977      -1.32734796       1.22045571
O        1.23286002       5.52055998      10.38220003      -0.04111302       0.93200120       0.04473209
O        3.16933002       8.32670995       5.36438002      -0.80073871      -0.61151264      -1.25001040
O        3.46511001       3.82231995      10.20199997      -2.09157975       1.40594348      -1.00470735
O        6.05404996       4.40000996       8.61580002      -2.28716116      -0.76972560      -1.43277516
O        7.38691996       7.43259005       0.65243503      -0.32818559      -0.65722217      -4.60620497
O        4.31417995       5.61459998       0.48687706       2.55992123       0.83999767      -1.00388595
O        4.14523002       1.36731001       8.78396998      -1.43400952      -2.05434081       0.22153565
O        3.84128003       0.56340106       5.25678005      -1.56704151      -1.13267090      -0.95842863
O        1.15469996       2.96167996       4.27212000       1.35586631       1.59779525      -1.52360860
O        7.37591000       1.31590999       6.49274002      -2.27320832      -0.78339779      -2.07949498
O        5.65833996       9.39712003      11.44230003       0.75730099      -2.19931383      -0.86645333
O        9.59302003      11.50359998       7.21134004       0.17118549      -0.84573314      -1.46737190
O        8.75320004       3.72026000       7.17878000       0.73765715      -1.75783433       1.96077563
O        1.20929997       1.47607003       0.69700899       1.08722224      -2.22711630       0.20522208
O        1.36825997       0.87018303       9.95885000      -0.69256757      -1.24678833       1.95973626
O       11.09130002      11.86620749       1.81015001      -1.41583957       0.65660531      -0.17801346
O        8.42483005       3.08878003      11.87448852       0.02286169      -3.48741503      -1.26006931
O        5.85595998      10.61979996       8.93918006       0.98285868       1.25079105       0.83132783
O       11.40540002       6.98601994       0.66733494       0.65541489      -0.77580339      -2.32764319
O       10.28740000       5.58023995       2.62899005      -2.23524133      -0.73947591       0.49922004
O        0.16621097       6.56566004       4.91983003      -0.02787167       2.83631978      -1.68729756
O        8.53433005       7.53656997       7.15234001      -1.77306625      -1.32467679       1.69698068
O        3.32221999       3.17668996       7.17870002       0.48139847       2.87177047       3.08319234
O        9.32163998      11.39109995       4.13049997      -0.84755012      -2.16490545       2.27142056
O        3.39660995      10.68059998      11.42549997      -1.46072021       1.97228756       0.06802442
O        2.54676003      10.84600006       8.49591999       2.24132714      -3.01085170       0.40670620
O       11.24339999      10.28009998      10.39219999      -0.01243562       1.91138809      -0.26511617
O        6.36676000       3.23300999       2.23556994       2.74072883       0.01084217      -2.94591941
O        0.68701905       1.42059002       7.00915001       1.64272376      -0.05629422      -0.46466264
O        9.42582999       2.78298003       2.44195001      -0.11284305      -3.03607389       1.54297033
O        1.13694995      10.29260005       5.09615005       0.95710294       0.17012281       0.09731877
O        8.62925005       4.76972999       4.83133004      -0.74354552       0.50400880      -1.73917165
O        5.19313995       3.39725001       5.10322005       0.59175046       0.04440221      -0.28341565
O        6.68601003       5.51326999       3.02993006      -0.32414545       2.22327675      -0.96838486
96
Lattice="12.19524136 0.0 0.0 0.0 12.19524136 0.0 0.0 0.0 12.19524136" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2680.57302496 stress="0.075212494437617 0.006585967765982771 0.0007926748109492824 0.006585967765982771 0.0680651780672894 0.008435124801191957 0.0007926748109492824 0.008435124801191957 0.07359468707708658" free_energy=-2680.57302496 pbc="T T T" config_type=wetmd 
Hf       6.55348002       9.58700997       8.16351005       1.92645650       1.83074002       4.14524257
Hf       7.02276998       2.30966005       0.63563305       0.64751327       0.11892742       3.13062555
Hf       5.76406998       6.82347998      11.06270003       1.76412552       1.09443921      -3.62571837
Hf      11.74895540       7.09829999       1.85279997      -0.36695938      -0.91967680      -0.07236336
Hf       9.83926000       4.07514002       2.67050005      -0.45605530       2.25696063      -0.61896165
Hf       9.37788999       9.81665002       5.74999996      -1.83267556      -0.06464417       0.24638233
Hf       8.54721003       5.79303001       8.64582002       0.97599433       1.29951707       0.64384088
Hf       7.29849000       8.59937005       2.57247994      -3.71784106      -3.58658336      -1.16600168
Hf       6.74372006      10.87019997      11.49600000      -1.24024912      -3.43348207      -4.03758624
Hf       2.02016002      11.89197132       8.20805000      -2.01109259       1.36364135      -0.75749283
Hf       9.27301994       2.68903999      10.50899997       2.19131432      -1.04485000       0.02366035
Hf       4.92689995       3.51754005       3.24753997      -4.41758258       0.00020895       2.57741209
Hf       7.74691000       6.55908995       5.56030005       3.51660688      -2.81977441       0.22622070
Hf       3.02835002       9.95194000      10.75679996       1.75453018       0.41734842      -3.22672717
Hf       0.40809900       0.50801705      11.57610005      -3.93779803       0.92026046       2.93371597
Hf       4.56522994      10.76660005       2.36893002      -1.97921833       3.32074210       8.59939728
Hf       2.75321001       6.62004994       0.12072704      -0.35008864      -1.40435192       1.53831461
Hf       4.15181004       2.25218998       9.76091996      -3.16479238       2.43326827      -1.99005644
Hf      10.29300005      11.32049999       8.68572005       0.18561106       3.86343961       1.68167121
Hf      11.11020000       0.62464099       2.98166005      -0.79182001       0.82374969       3.22989654
Hf       1.24929004       3.23285995       2.15801003      -0.46638958       0.13362429      -0.11554621
Hf       6.04606005       0.09283810       5.47533995      -2.49962931       0.18986770      -1.57829323
Hf       2.22850999      11.70157531       4.77074001       3.91025071       4.67954172       0.06376021
Hf       5.60239998       3.73458998       6.79610996      -0.06030572      -1.91014626      -5.17018472
Hf       2.18804996       5.18927996       8.12129001       0.10130142      -2.84953741       0.07019434
Hf       0.22021801       8.24833003       5.16168005       5.16832642      -0.13668448       1.27809853
Hf       4.22099999       7.27076997       4.03148996       2.23158567      -0.67803286      -4.28329853
Hf       0.33234301       3.13401995       5.36372996       0.01649579      -3.02023828       2.55480285
Hf       9.03450005       2.44325002       7.36079000       0.69209182       0.66334178      -6.05354183
Hf       9.96902005      10.15070000       0.27264804       0.44863889      -1.42879799      -0.13366404
Hf       2.69655994       8.33721005       7.29665998       0.71549867      -2.49549294       1.00627166
Hf      11.56619996       6.11555000      10.69920000       0.86748856      -2.02933183      -1.40584376
O        5.65456000       0.06512442       3.26064998       1.44048778      -1.96310665      -0.15327400
O        6.35201000      11.02640004       7.01352001      -0.79714659       1.19840930      -3.78990141
O        7.12843004       3.12829002      11.20940000       1.66678198      -0.77267597      -1.20909273
O        3.13072004       7.27211998       2.36451998      -0.60282767      -0.39641405      -1.80763987
O        0.41918703       1.06817997       4.46938998       0.83941882      -0.69737143      -0.73315498
O        8.08314000       8.38907995       6.87993005      -0.30093544       0.45026061      -1.69452026
O        7.19491996       4.83082998       6.89672997       2.29530855       2.33993595       0.25079820
O        1.24779002       4.80590998       1.03406000       1.35110581       1.20075219      -0.06299770
O       10.88159996       1.53111999      11.12680004       0.51343947      -3.21363392      -0.86383681
O        7.53276998       0.23376900      11.90460437       0.56080428       4.06918274       1.65049278
O       11.22059999       9.28854997       6.07543998      -4.06529857       0.78629634       0.66404515
O        2.99822997       2.51789002       2.51985004       1.39453041       2.87315232       0.80286472
O        3.00534004      11.98833641       2.97441998      -0.32974979      -2.50252893      -0.59214671
O        5.29769004       8.85059995       3.03325994      -0.48124580       3.94747151      -1.37784519
O        1.10780999       7.32807004       6.76691004      -1.05943593       1.07353514      -1.03118862
O        5.58682995       8.21192004       9.12501996       0.91978825      -2.66912784       1.28511315
O        1.87696996       3.68209996       6.79655996      -2.67143859       1.70673672      -1.01022365
O       10.03160005       6.86845006       9.81843004       0.22442924      -1.52233966      -0.47816201
O        8.04610000       9.50734004       0.08927514       0.71024801       3.18269900       1.15375764
O        3.40954997       6.84930999       8.23246000      -1.78399008      -0.68981368      -0.34773856
O        7.32874005       5.88778997      10.21630003      -0.02844929       0.12165562      -1.68143379
O        3.05859995       8.02412003      10.96320003       0.88948970       1.11899532       1.65739066
O        8.39253998       9.13302004       3.99149006       1.59337696       1.15523561       1.74694809
O       10.39569996      10.25330003      10.64050004       0.49287777       0.62003181      -0.51576629
O       10.35989997       3.71686005      11.45810000       0.48498672       4.53206042      -0.03258878
O       10.17920003       8.20140006       1.53385002       1.48334333       3.05859471      -1.14523132
O        7.72142999      10.95949999       9.25671003       0.91208035      -2.13730387       1.47438730
O        4.82694995       5.42910999       3.87195999      -0.73962549      -2.69235339      -1.33255910
O        9.77660000       1.47966998       8.71278994      -0.73958814      -2.18163869       1.49987287
O       10.54419995       2.70764005       6.00468001      -0.53077574       0.78249564       1.81157348
O        0.54239702       5.65298998       9.21204996      -0.64114416       0.24017501       1.27334409
O        3.30312003       8.07725994       5.50616001       0.37956090       0.52184578      -0.74346030
O        2.66018995       3.61941995       9.36524999       2.38107118      -0.46667619       0.61652717
O        5.25548000       2.90090999       8.41857999       0.04307452      -0.98367987       2.88841166
O        6.54129002       7.64366996       0.36305099      -1.25778535      -0.30205849       0.99373274
O        4.19275996       5.64256000      11.23650002      -1.11852412       0.95232589       2.25377018
O        3.51193000       0.78786101       8.84724004       1.44369870       0.55404292       1.51616282
O        4.30810999      11.17570004       5.20245996      -1.25873255       0.65465823       0.31035194
O        0.61954997       4.45045004       4.12588003       0.36426163      -1.09725870      -1.83954352
O        7.34087005       1.31907999       6.31848004       1.37071018       2.24674490       1.53885347
O        5.19340000      10.91839996       0.72085401       2.10524497      -0.05477547      -6.01054968
O        9.39870995      11.29239996       6.96212000       0.47346838      -1.50051609      -0.22281336
O        9.34202001       4.05609996       8.75237997      -1.15134509      -1.73790687       0.39744853
O        0.52466697       1.82710996       0.91419700       1.46508932      -0.47902647      -0.17071430
O        1.44493000       0.05385931      10.05410003       0.93999195       0.90285646       0.98919704
O       11.21955742      11.65080005       0.98929103      -1.14391711      -0.67484778       0.73555448
O        8.52672995       3.02418998       1.74316999      -0.65068557      -1.01812767      -1.30718370
O        5.21380995      10.50030001       9.61313998      -1.38353135       0.98952976       3.69881827
O        0.87125902       7.13106995      11.76767437      -2.80485800      -0.70912012       1.14605888
O       10.59309994       5.72880000       1.49293998       0.15344034      -2.56758765       0.50657896
O       12.04415439       6.95286003       3.82698003      -0.82502316       1.30813569      -1.92476745
O        9.46635001       6.01962004       6.47312997      -3.43620305       1.68081305      -0.23522654
O        4.59543000       5.10251996       6.31895004      -1.99786913       1.48367991       1.05720209
O        9.48613996       0.31709701       4.16956997       3.42647158      -1.11149652      -2.90500571
O        1.96744000      10.81009999      11.96194542      -0.33870601      -0.31057018       0.93673418
O        2.31207996       9.86371999       8.50429998       0.20305943       1.39974913       1.56931708
O       11.97529738       0.04325140       8.35175995      -1.26190291      -3.11151045      -0.81853694
O        5.73140002       3.53922002       1.54269998       1.41660295      -1.92238993      -1.54720750
O        2.49467004       0.62608101       6.59605995      -1.67819953      -1.91347071      -1.63447817
O       11.26460005       2.56467999       3.13474996      -1.55264769       1.56754665      -1.44571016
O        1.14164996      10.23249995       4.83090998      -1.84233393      -4.69414020       0.17834954
O        8.71640998       5.30426999       3.59599997       0.23376606      -0.37842744       1.73865419
O        5.10771001       2.43744996       4.93380002       1.39280677       0.87777857       0.33741316
O        6.52127995       7.17694003       3.68320997       3.08776716      -0.71348195       2.27054700
96
Lattice="12.26873457 0.0 0.0 0.0 12.26873457 0.0 0.0 0.0 12.26873457" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2677.15173962 stress="0.08594779305370326 -0.001359477408247549 -0.011191891091911257 -0.001359477408247549 0.06585686280162703 0.00016274234476708699 -0.011191891091911257 0.00016274234476708699 0.0955208563607571" free_energy=-2677.15173962 pbc="T T T" config_type=wetmd 
Hf       5.94808998      10.04729995       9.19073996       1.27265386      -4.46773411      -1.86204339
Hf       7.06567000       2.77731001       0.25550106       1.22110059      -2.14272326      -1.23689272
Hf       6.80549001       6.54842996      10.98040003      -1.23434900       2.34702962       2.21677377
Hf      10.28040002       7.97358003       1.78126997      -0.52951962      -3.06267001      -1.60700183
Hf       9.63662995       3.95388999       1.66136002       5.59264399       6.08705571       1.90446124
Hf       8.08626995       9.78002998       6.57763004      -1.50746663      -0.23768945       4.45289541
Hf       9.55549999       5.61966995       8.72116004      -0.37648966       1.88324575       0.01625990
Hf       6.64106995       7.24779997       2.87935005       1.53349740      -0.32786719      -0.94542213
Hf       5.76375004      11.65219999       0.45857401      -3.29578831      -5.33426890      -2.60955381
Hf       1.81695996       0.91733795       7.85514000       3.01910153       3.21922279       1.63845566
Hf       9.68374998       1.62405006      10.49800001      -2.84914271      -1.96182917       1.16058882
Hf       5.13109004       3.33455998       3.27337003      -1.56935064       0.73586626       1.96782322
Hf       8.56370003       5.91716001       5.24369997       2.09160313       2.77635648       0.91971180
Hf       2.58589002       8.98963995      10.63180001       2.90283943       0.45590622       0.83248519
Hf       1.72291005       0.29539604      11.77524251       2.87326444      -0.19585301      -2.55679516
Hf       5.32056004      10.63900004       3.45030997       1.03064203      -0.58971563      -4.02885271
Hf       3.92463998       6.06816998       0.31994001      -1.54849857       3.84907300      -0.78307432
Hf       4.90017001       1.31821995       9.62577997      -2.33932791       2.51786378       4.55629282
Hf      11.32440001      11.06700000       7.90734003      -3.52337930      -0.12508902       3.05312105
Hf       8.79854005       0.96145595       3.87674002      -1.51190082      -2.76322212      -3.48057182
Hf       1.47464006       3.19398003       1.55545004      -1.84355386      -2.01294428       2.03279693
Hf       5.86147996       0.32059602       5.95287001      -2.12276308      -1.77695552       2.90378585
Hf       1.98768002       0.04561246       3.58318000       0.95251601       1.88672094      -1.55523129
Hf       5.40828995       4.16883000       6.37295994       0.31374367       4.28374224       1.48394853
Hf       2.10118998       5.05916005       8.33518994       1.69727560      -2.31243576      -1.63397368
Hf      11.58959999      10.06410002       4.48233997      -2.41177460      -0.27845424       4.11241261
Hf       3.59451005       7.08757999       3.81658997       3.76928037       0.08304158       1.23641542
Hf       1.89967994       3.51410003       5.19155000       1.10525657      -3.16365030      -1.76567931
Hf      10.55550001       2.56173006       6.73080998       2.00795310      -2.23991704       0.66913423
Hf      10.56089997      11.80739359       0.87624394      -3.06026641      -2.90910324      -0.14592454
Hf       1.57266001       8.14065002       7.30037997      -0.52149116       1.39956209      -1.67045160
Hf      12.14733863       4.36711999      11.27079999      -4.82344651       3.52719945       2.03038326
O        4.62145000      10.99400004       5.21684003       0.99957038       3.78967940       1.24078260
O        6.50102995      11.37629995       7.46199000      -0.18917833       1.94196878      -1.64321794
O        7.49348003       1.73661999      10.75979996       0.65973365       2.22179231      -0.10363796
O        2.90020997       6.35332003       2.28445997       0.26180450      -0.17827246      -1.18596640
O        8.89498003       2.30967995       1.68917005      -2.53996748      -4.99650032       3.26846595
O        6.58336003       8.79874997       7.65279998       1.78264252       1.81019471      -1.30999863
O        7.45687001       4.80505002       6.28495005      -2.35109434      -0.23592770      -0.86826211
O        2.15091995       4.70828001       0.53210704       0.67322170      -0.91945294      -0.40004649
O       12.25192788       0.13082704       0.35965096       1.78414069       0.93574136      -0.41530537
O        4.32036998       0.40376798      11.42831153       0.79993478      -1.32647429      -1.31769470
O        9.88065998      10.45390004       5.93942997       2.02762821       1.12055301      -3.67301068
O        0.71828202       2.71445998       3.48483002       1.71098303       1.33630280      -0.27833310
O        4.19763000      11.36359997       1.85524001       0.70473880      -0.37054766       2.28910972
O        5.31192003       8.70415999       3.52705004      -1.34182420      -3.63004562      -0.90648334
O       12.25642768       9.59394996       6.51738000       2.21526779      -0.53955761       1.05864239
O        6.94143998       8.09181996      10.08359994       0.57208028       3.21894402      -0.01422079
O        2.31825997       3.25180994       7.38927002      -0.87866643      -1.42738550      -0.52053693
O       10.99949999       5.70556004      10.06969996      -1.37403997      -0.78454283      -1.13683114
O        9.11872998       0.12706495      11.98044863       3.05867812       1.03377892      -0.16541156
O        1.52301004       6.34178006       6.87049001      -1.59142797       0.00390541       1.17297320
O        7.63954005       5.56044999       9.67939004       4.47360110      -2.43965072      -3.17342510
O        2.98343002       7.89840005       0.02102628       1.05542758      -1.74615222      -1.37143734
O        7.68114996       7.62606997       4.72652006      -0.19713904      -1.31996829      -1.04159848
O       11.63619996      11.33239996       9.87238006       0.26236340      -0.54896244      -4.31813835
O       11.02430001       3.03550994      10.50699999      -0.59011927      -1.07866893      -0.07252126
O       10.45260005       9.77853001       0.95469894       0.33636150      -0.77955053       1.15636145
O        6.21141003      10.59940000      10.98839998       0.16547118       1.79900462       1.73265469
O        3.81625994       4.39263000       5.17950002      -0.90545813      -1.06414137      -1.07070693
O        9.92569998       1.15055003       8.74404000       0.53932247       0.68324022      -3.48351418
O        0.27291996       3.17272003       6.06570004      -4.67953623      -0.36209019       1.19460165
O        1.15797004       4.59654005      10.01790001       3.12616158       0.04794280      -1.72381582
O        2.74050000       8.02655999       5.18210994      -1.82670473       0.51371437       2.24105485
O        4.36054002       2.84213002      10.66790002       1.88507660      -1.36311009      -2.44679593
O        5.66513002       2.74351995       7.37474997      -0.17687325      -4.04008154       1.36958761
O        5.85235999       6.37013997       1.03148000      -1.77665706       0.83822904       0.08794769
O        4.98627996       6.68251999      10.53430001      -3.33015214      -2.49117200       2.91652194
O        3.81251994       0.49314301       7.93547997      -0.46253408       0.68481086      -0.07098729
O        3.23010005       2.43032001       3.53778003       1.78583672       1.00960996      -0.64178714
O       11.63888657       3.19361995       0.87343097       2.06650894       0.96256222       0.37304878
O        9.10856999       2.10059998       5.27895995       2.61013492       0.48244206       1.45034363
O        6.89929001      10.52420002       2.33979000      -1.06721381       1.39917743      -0.70305853
O        9.03343994      10.29319999       8.11712999       0.74818457      -0.03604463       0.11560685
O        9.91101995       4.07558995       7.46130994       0.04568936      -0.02523755       0.59627920
O        2.45620005       1.51488998       1.11764994      -2.53522127      -0.31166367      -0.96433927
O        2.03488998       1.20679003       9.81374005      -1.69085266      -1.29110952      -0.14793561
O       10.22589997      12.10805954       2.84691998      -1.20184639       1.29937488       2.32518699
O        8.62278000       4.10495001       0.20363805      -2.35913323       0.80362434      -3.46245115
O        4.03394005       9.63549006       9.27829002      -1.25860344      -0.65130679       1.04380013
O       11.08810001       6.02832996       0.83420905      -1.14818157       1.62321224       1.35046028
O        8.39226005       7.37443000       1.54502002       0.37898700       1.67136584       1.88733079
O       11.26829999       8.38988003       3.87646005      -1.38664438      -0.79807418      -2.77365918
O        9.90431999       6.78586003       6.97468997      -2.24005243      -2.23222988       0.50083366
O        3.80355996       5.35202995       7.65157004       2.16004487      -0.44497740       0.33735873
O        7.20189994      12.06196161       4.71775000       1.84411775       0.42497278      -0.90518118
O        2.00772995      10.66810000      11.34150005      -0.17646117       0.98747445       0.61610431
O        1.35909005       8.17386995       9.38110005       0.34242523      -0.52120509      -3.64446589
O       12.25185083       0.41567994       7.15840004      -0.49182923      -0.42111908       0.62655355
O        6.34253005       3.84312001       1.76459001      -2.10177931      -1.56204144       0.83468481
O        1.93728006       0.59751105       5.27924004       0.29531116       0.37294974       1.26751412
O        6.37234000       0.97255105       0.81703896       2.59379906       5.77863736       2.10456676
O        0.85880897      10.71380006       3.53219003       1.34909192       2.09280234      -0.27807213
O        9.00774995       5.44361998       3.31723996      -0.11424402      -1.87280420       0.94324368
O        6.11672006       2.22362999       4.55847005      -1.03500354       1.01825680      -0.45908479
O        5.28729005       5.79647002       3.77136999       1.38923478       0.75403998      -0.71596471
96
Lattice="12.26525879 0.0 0.0 0.0 12.26525879 0.0 0.0 0.0 12.26525879" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2681.3734263 stress="0.046173691976020136 0.001266735691715818 -0.010571213959883544 0.001266735691715818 0.051557813257038884 0.01107478593785757 -0.010571213959883544 0.01107478593785757 0.06278146042336757" free_energy=-2681.3734263 pbc="T T T" config_type=wetmd 
Hf       5.81860001       9.64106006       9.39968002       0.62236353      -0.64815208       2.17762807
Hf       7.02429997       2.65947005       0.24622801       3.95588513       4.02196253       1.86366088
Hf       6.71909998       6.25347997      10.98549997       1.90450743       3.18328405      -0.24290181
Hf      10.12559997       7.78598002       1.90797998       1.91188483       1.92746439      -2.10971767
Hf      10.51900005       4.29451000       1.77869998      -1.84842319      -0.36179936      -1.57445396
Hf       7.66992001      10.42949997       6.74607999       0.96737252       3.27664835      -4.12782984
Hf       9.65893006       5.79231004       8.46002002       1.83008751      -2.52098277      -2.97104293
Hf       6.40510003       7.23971999       2.81831006      -0.65820894       2.37182900       1.72845369
Hf       4.74309994      11.62560003       0.51669095       5.22457115      -2.45534522       0.87445402
Hf       2.06766997       1.13369995       8.21776006      -1.20470072       3.03607987      -5.34216080
Hf       9.47520997       1.82962006      10.47839996       2.65276036      -1.93149161       1.21337452
Hf       4.89952995       3.55688997       3.33236999       0.80339465       0.63424477       1.99538359
Hf       8.46811006       5.93692995       5.02959995       6.82012255      -0.95841746       1.22973892
Hf       2.85360997       8.49803006      10.33459998      -0.50141428       1.79809385      -0.46045527
Hf       1.87464006      11.94081473      11.55490001      -2.77321628      -2.45686755      -0.19644198
Hf       5.36448003      10.53499996       3.65101994       3.07442510      -3.12005828       0.32244364
Hf       4.30870005       5.97437002       0.60941704      -3.74987322       0.01895863       3.32896802
Hf       5.48297997       1.67397000       9.52116998       0.59100081      -0.74175692      -4.15476165
Hf      10.77080005      11.28920004       7.83322997      -1.66529667       3.04814182      -1.74284641
Hf       9.39100995       0.72825698       3.86370996       1.87075392      -9.57525691       8.70878152
Hf       2.01368995       2.89263005       1.56527000      -4.64779175       4.18116745       0.61642233
Hf       5.34646997       0.51729796       6.10617004      -1.26587866       0.54533226       0.07475109
Hf       2.48738001       0.73971297       3.32943001      -3.52736458      -5.17335482       7.27313625
Hf       5.24006002       3.94698003       6.72404006       2.48678080       4.12327598       0.09640520
Hf       2.26118999       5.11573997       8.14655999      -1.77180667       0.86476301       0.16395525
Hf      11.55610005      10.58140005       4.10002004      -1.14285802      -0.10765662       1.54139557
Hf       3.38725003       6.77217004       4.13329004       0.00378899      -0.34153577      -1.58021476
Hf       1.47332006       3.26405998       5.39333001       3.29161091      -1.42893569      -1.73705638
Hf      10.95770003       2.32059996       7.06458006      -0.77298422       1.14615984       0.28481048
Hf      10.50970004      11.10069994       0.62460205       0.61754516       2.79024895       0.02100606
Hf       1.17810006       8.59557002       7.00761996      -1.15124872      -1.27661382      -3.79183050
Hf      12.13389284       4.78745995      10.91580006      -0.76866068      -2.02361141      -0.58852876
O        3.92354995      11.88238574       5.37975003       1.93274033      -2.02454765      -1.41858323
O        6.44464997      11.80386980       7.51285001      -0.11324309      -0.35324828       0.23915210
O        7.47001997       2.06877997       9.94997005       0.58940511      -0.03265218       3.60561473
O        3.15324006       6.65067995       2.20654005      -0.57897287       1.25122451      -4.20714842
O        9.09821995       1.96762998       2.92572000      -1.73501413       9.68179280      -7.49858809
O        6.97893998       9.18401997       7.79568000      -4.33186306      -3.85716688       2.61012741
O        7.27065003       4.94580003       5.90967998      -4.96567699      -2.59065536       1.54681610
O        3.12122001       4.23480002       0.89318595       3.21004871       1.45896278      -0.74926820
O        0.06245727      11.20600001      12.01833681       1.15311090       1.47506977       0.38560584
O        3.58859002       0.68536500       0.07089614      -1.32375377       0.07791749      -1.94399727
O       10.03429996      10.82569996       5.46136000      -1.63681890       1.95522512       1.86269644
O        1.12770003       2.42161995       3.62815996      -0.16830142       1.11927568      -1.25526895
O        4.27498003      11.53189996       2.68096995      -5.22989629       4.06596442      -3.50788084
O        4.79293001       8.43110995       3.76888001       2.65717792       0.08161386      -0.64735374
O       12.25431806       9.43892995       5.38291005       3.63525585      -3.92739819       4.64910489
O        6.39045998       8.20037001      10.93759996      -0.89395268       0.46215337      -3.52288220
O        1.67713002       3.21672001       7.90215999       2.94375731       0.43221786       0.13385298
O       11.26339995       5.97171006       9.58580998       0.21457116      -0.67023900       0.59597833
O        9.42244004       0.45855902      12.10057684       0.73411712       0.14059303      -2.10474452
O        1.12729000       6.39367997       6.90311002       1.21670677       0.54838891       3.65852231
O        8.33509002       6.11830995       9.93911002      -1.78106702      -0.54502921       0.27385431
O        3.74822997       6.83444996      11.23369999       0.02480884       0.55522162      -0.26215789
O        7.59916995       7.44875005       4.43322002      -1.41898872       1.26914176      -0.58010748
O        0.07518236      10.51300001       7.70228006       1.92551159      -2.94349574       0.48492241
O       11.07150004       3.11800001      10.30620002       0.09824643       1.58036005       1.10158069
O        9.94387998       9.32069003       0.62559100      -0.52681272      -1.94300211      -0.18343279
O        4.80716998      10.88709997      10.86649998       2.50274800       0.90881818       0.28953137
O        2.76450998       4.95864997       4.60245005      -1.09976857      -3.13096217       1.67453684
O       10.43700005       0.70951198       9.19045003      -1.61417399      -0.31043086      -0.99180609
O       12.19055662       3.63060001       6.40156003      -0.80877750      -0.52305469      -1.76466026
O        1.75843005       4.84512004      10.39040004      -2.07799398       0.80467919      -2.13422470
O        2.74865995       7.79496997       5.47395998      -2.69626369       3.53481762       3.72030674
O        4.31371997       2.91483998       9.84444994      -1.08559980       1.15945223       1.47017523
O        6.21340005       3.07202001       7.97440997      -0.90316261      -2.06541054       1.01133617
O        6.00064000       7.18438000       1.00879006      -1.87926750      -2.91926624      -3.20693592
O        6.15803994       4.58200006      11.85102077      -0.53915045      -0.53195228       1.04505760
O        3.99669995       0.74455199       8.15073999       1.99409459       0.37753050       0.23881503
O        3.44379999       2.31660995       2.89273001       3.10077997       1.73285811      -0.53613537
O        0.14184600       3.63448000       0.82729097      -0.45584644       1.13158004       0.54076679
O        9.76285997       1.89310001       5.60376996       0.83528538      -2.02421584      -0.82758927
O        6.15074997      10.14519998       1.87261997      -0.76402819       0.83766901       1.55624677
O        8.87844000      10.41529999       8.03823997       5.07449044       1.69766573       2.46177294
O        9.93005004       3.95692997       7.54493004      -0.98958657       1.21645382       2.92860806
O        1.88566996       1.05781994       1.53958005      -1.90181829      -4.09362169      -2.35030553
O        1.39620003       0.37556897       9.73131998       0.80145396      -1.62551681       4.98424842
O       10.45450000      11.61509999       2.51212995      -1.39612005       1.90545130       0.59274811
O        9.23572000       3.22400005       0.58883398      -1.93366109       0.63337328      -0.69902437
O        4.09443002       9.15360004       8.87153000      -0.18231854      -1.16049183       1.16737484
O       10.50660000       6.04844005       0.75259101       1.19618419      -0.84043575       1.39626897
O        8.33091995       7.40857997       1.95781004      -1.82640323      -0.16481784       1.37800816
O       11.40159998       9.22813995       2.84445003      -1.73981856      -4.67029649      -2.94104192
O        9.68029000       6.57921004       6.62128000      -1.70510832      -0.37286149       0.46425507
O        4.09729997       5.60336005       7.45340999      -0.99545704      -3.07843445       0.61056434
O        6.72137997      12.08477784       4.70539997      -0.63775916      -1.53790783       0.27018157
O        2.61684006       9.90921995      11.69851283      -0.50248531       1.85645557      -0.76449212
O        1.33414997       8.82833998       9.09693995       1.98300043      -2.06608132      -0.11448468
O        0.16326396       0.85277204       7.41495006      -0.81856505       0.49611775      -0.44214085
O        6.64752999       3.33090000       2.71223998      -1.50974732      -0.28520997      -2.21184555
O        2.56395999       1.49215005       5.61498997      -2.94157602       2.56594346       0.12630892
O        6.41881995       1.08260006       0.79089001      -2.71388774      -2.82225631      -0.77624632
O        0.72934000      11.71863177       3.94476001       4.22047222       3.34525978      -1.52346438
O        9.80932997       4.99419003       3.50239996      -0.12134030       0.70359486      -0.83594269
O        4.75706995       2.51773002       5.55119002       1.87105789       0.72689581      -2.01009821
O        4.75486000       5.50479999       3.21026002       5.44989309      -0.52489872       0.04238493
96
Lattice="12.11430246 0.0 0.0 0.0 12.11430246 0.0 0.0 0.0 12.11430246" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2689.48579441 stress="0.06127955486641439 -0.0002877525885815248 -0.005905756791829477 -0.0002877525885815248 0.048018269846919495 -0.021183801529355086 -0.005905756791829477 -0.021183801529355086 0.06725995148786533" free_energy=-2689.48579441 pbc="T T T" config_type=wetmd 
Hf       6.38638005      10.21259999       8.42625996       1.80816639      -0.76123723       5.78137569
Hf       7.58624998       3.41605000       1.42778006      -4.58272277      -1.85761148      -2.04060113
Hf       6.91975002       6.37671999      10.69790003      -4.37762499       0.82037802      -2.07221313
Hf       8.38384996       7.27633003       1.74075997      -2.63478529       2.20513544      -2.76387261
Hf      10.61369994       4.48976995       2.34252001       1.09310037       1.41528972      -4.09834756
Hf       8.31946996      11.32400001       6.20450003       1.20894641      -3.20582752       2.07241253
Hf       9.70826001       4.94920996       7.48470003      -5.84356288      -0.62576902       4.93434142
Hf       4.74474004       8.79073995       1.50887005       0.90802678      -2.81831197       1.19979317
Hf       6.02174003      12.04151852       0.28687298      -0.58312464       2.65285723      -2.84832648
Hf       2.60801997       1.31964004       8.43314003      -0.09848390       3.82144680      -1.93199577
Hf      10.58460005       1.09679999      10.09579994       0.07347375       0.56300874       1.52268133
Hf       4.42671004       3.35795005       3.58320000       5.81742877      -0.17856651       5.02137917
Hf       7.85638003       7.64702998       6.34249006       2.45713413      -4.36991968      -2.20543113
Hf       3.93069004       8.52474003      10.00830003       2.18475182      -2.06500426       0.64926583
Hf       2.18460996      11.91019851      11.92939544      -0.78089990      -1.41371145      -1.67068281
Hf       4.34529999      11.21549996       3.79484001       4.00396751       2.05169408       0.29253830
Hf       4.37818002       4.74235000       0.11442698       1.38499659       3.03196923       1.46259115
Hf       6.75598003       1.89931002       9.53747997      -0.93246524      -2.42763544       2.83243331
Hf      11.50169999      10.72300002       7.19747997      -1.77570087      -1.69731924       0.76518778
Hf       8.53902000       0.93920503       3.26862997      -0.06361641      -1.34199790      -1.21130344
Hf       1.59605995       2.31744995       1.95382995      -0.34333520       2.75606141       2.82800447
Hf       5.24997005       1.07292997       6.36951997      -3.68631680       1.13435630      -1.27247233
Hf       0.85144103      11.07759995       2.92058000       0.02952377      -4.32595223      -1.19402771
Hf       5.63951998       4.82283004       6.89213001       0.79966470       3.62992168       4.86295595
Hf       1.70536997       5.15783000       9.26792002       7.33388184       1.08328268      -1.03824013
Hf      10.95939997       8.85650995       4.36220998      -1.25703349      -2.23627409       0.03319421
Hf       4.33763006       7.81750002       4.91149995       0.19922665      -2.84542388      -3.17010630
Hf       2.14279005       4.37681001       6.18871994       3.20561736      -4.58176367      -0.72700158
Hf      11.22289998       1.98281003       6.03806999       2.18932475       2.17808407       3.61465712
Hf      10.30940005      10.46860003       0.98620004       2.15538406      -1.15458339       2.13958088
Hf       1.14266002       7.67729999       7.02460003       1.60616601       1.21109496      -0.06420470
Hf      10.53050000       4.73993999      11.18900004      -1.09013791       2.27391864      -0.05794951
O        4.32511998      11.63679252       5.63692001      -0.92625114      -0.50705842       3.37226692
O        6.41516000      11.72461442       7.22571005       1.82522877       2.91889854      -2.08195145
O        8.89935000       1.47116004       9.62825001      -3.14794948       0.38642243      -0.29917672
O        3.79698001       7.66154001       2.83998003       0.62547158       0.65881968      -0.02881092
O        8.25356997       3.18331996       3.12580997       2.82781156      -1.66824104       2.17879416
O        7.55065005       9.35087004       7.10196996      -0.75752578       1.28735519      -1.08067894
O        7.52356998       5.56791997       7.13453999       2.42709341       0.66464023      -0.62373924
O        3.53450002       2.87436999       2.10821002      -4.39763205      -1.26256098      -4.26095876
O        0.60512104      11.08090001       0.85413101       0.33083564       0.23231355       0.84842662
O        4.19536005       0.01576810      11.99001250      -0.05074731       0.67564404       0.90821131
O        9.98719001      10.35839998       5.96537994      -0.15875939       0.04121976      -1.74918393
O        1.02828004       0.82010399       2.98083000      -0.17250581       1.23615267       0.99449070
O        2.84749999      10.80109996       2.78525997      -3.21159450      -0.29175431      -0.70013810
O        4.83446995       9.44706996       4.37046999       1.16927826       2.79858203      -0.29003764
O       12.05998871       7.66675001       5.53345006      -0.60671963       1.53335502      -0.27049643
O        6.31347000       8.43886998       9.86402002      -1.01562110       0.43840845      -0.01140421
O        2.17171004       3.31602003       8.68995997      -1.28098049      -1.49702696      -0.60534665
O        9.16074999       4.91315004       9.57697005       1.61264427       1.42542209      -0.35354926
O       10.21530002      11.86488048      11.87709994       0.10764084       2.25524353      -4.14048190
O        1.00510005       5.69106997       6.86332995      -1.09331046       1.50616196       3.03482628
O        5.89254996       5.62909005       9.36593999       1.37117609      -0.68305096      -1.50964320
O        3.48619000       4.36626996      10.75369996      -2.78657285      -0.33527499      -1.94955820
O        6.47961003       8.07336003       2.32406000       0.62444502      -1.38345677      -2.66517598
O        0.22549199       9.52213999       8.36867995       0.43856123      -1.31441324      -2.63998868
O       10.87364246       3.10167998      10.41559996       0.93921306      -4.87679461       0.72709262
O        8.94523994       9.02390005       1.24159995       1.27772524       0.80956675      -0.18259228
O        6.32635005      12.06460596      10.20029997       1.01754739      -0.96828587      -0.96102917
O        3.05040995       4.43825000       4.45512995      -0.77979412       0.72889126       0.59184861
O       12.05323826       0.36439095       7.65477005      -0.37460197       3.25155764      -1.15716903
O        0.50662594       3.32317994       5.43893003      -2.24362677      -1.89006629       1.38531479
O        0.22133000       5.25577001      10.18890005      -4.08156291       0.15738608       1.99522348
O        2.70471997       8.03834000       5.81860995      -2.34541823      -0.01796855       2.49577736
O        6.34496998       1.89754000      11.54229999       0.52568952       1.69105198      -2.08178375
O        6.22002003       3.18527000       7.62606000       1.48974896      -4.70954154       3.45293825
O        4.54518997       6.78165000      11.44502250       0.00619973       1.06101944       1.23077857
O        6.20371999       4.86619997      11.88483443       2.81130400      -0.72654266       0.28465236
O        4.52005994       1.38722004       8.31377006       0.30287676      -1.39303140       1.17370291
O        4.85193998       1.20940001       4.26768002       0.49778059       2.84420031      -1.55857461
O        0.23593500       3.63414004       2.51210995       0.34382251      -1.63831591       0.17779696
O        9.98457005       1.03132001       4.87639997      -0.68893231       1.10276829       0.55667254
O        5.50837999      10.59489999       1.83317005      -0.11045939       1.77691979      -0.30964346
O        9.07399002      10.86070003       8.27144995       1.06830905       2.64348708      -1.93792263
O       10.37309996       3.10959001       7.77323000       1.89138974      -2.78836777      -4.74947497
O        1.83116998       1.59446002       0.29279397      -0.46545488      -0.08023102      -1.63301985
O        1.41371002       0.08433844      10.17580001       1.53370421       0.84850058      -0.83347748
O        9.80395004      11.68183749       2.36900999      -1.01916573       1.33025206       1.28097717
O        9.38712996       3.76852000       0.72195500       2.21438582       1.10685391      -0.23145272
O        4.60311996       9.92451994       8.47970002      -3.49663405      -1.63578916       0.97193319
O       11.61439995       5.51139003       0.99285903      -2.97951758      -1.95182191      -0.89884226
O        8.58047999       6.61587001      11.75677341       1.07839676      -0.11319755       3.48044126
O        9.06576999       8.27058002       4.91650001      -0.69241147       0.07621975      -1.00389589
O        9.85133005       6.46011000       6.55163998       0.66078424       2.32591490      -0.50153387
O        3.81114998       5.54267001       7.55890001      -1.61105396      -1.99552243      -2.70253410
O        7.51833999      11.72205952       4.30607000       0.96282379       1.52879674       1.26964708
O        3.79694996       9.55621001      11.65609145      -0.25876323      -1.12640600      -0.26091761
O        2.16389995       7.40273999       9.19953999       0.91524104      -0.42633149      -0.56633880
O        0.06161116      10.23230002       4.64537005       2.40360451       4.10987922       2.28330478
O        5.79725995       3.96166002       2.15555005      -0.98082775       0.57824633       0.75605290
O        2.87084994       2.02215002       6.51756002      -0.36642441      -0.70077712       1.25361534
O        7.28392000       1.37512003       1.59036005       0.80258490      -1.79892116       1.25508797
O       11.76110004       9.24904000       2.47912004      -2.14243261       1.04343219       0.00651419
O        9.53449997       6.08437994       2.66119994      -0.10609955       0.14402596       1.39688816
O        5.57773995       3.79866995       5.40308005      -1.21612533      -2.09858131      -4.59980877
O        6.14372004       7.21129997       5.53278001      -0.94681362      -0.25986801       0.42143898
96
Lattice="11.88460901 0.0 0.0 0.0 11.88460901 0.0 0.0 0.0 11.88460901" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.51503249 stress="0.036432132576528484 -0.002691167480553465 -0.006531624275465149 -0.002691167480553465 0.04611775170773982 0.005202101467339051 -0.006531624275465149 0.005202101467339051 0.0559333109637147" free_energy=-2699.51503249 pbc="T T T" config_type=wetmd 
Hf       6.54748995       9.94730995       9.27226998      -3.52844356       2.40975174      -0.26093015
Hf       7.54782997       3.32743001       0.77589597      -3.97704535       4.64710413       4.36792315
Hf       8.04654001       6.08008004       9.77247998      -1.53492104       0.52131129       0.63662224
Hf       9.86801001       7.24876995       1.28101004      -1.95340813      -6.37799624       2.44967549
Hf       9.76130999       4.37267995       2.82816995       3.08466075       3.18391217      -1.94073191
Hf       7.85552998      11.65895107       6.35559000       4.71787267      -0.52909716       1.25127792
Hf       9.69848997       5.92734998       6.29968005      -1.76258696       0.81791778       1.12891139
Hf       7.06740998       8.36521000       0.04602255      -3.88169482       1.25233409       2.76143289
Hf       5.85831003       0.30540498       0.19313797      -4.89281692      -1.67083580       1.06349501
Hf       2.55911999       1.33022004       9.76912995       1.87171137      -4.73528827       0.69773641
Hf       9.83917997       1.25404005       9.69802005       1.44285483      -3.46309782      -0.42177213
Hf       4.45038996       3.77296000       3.82335003      -0.61086727       3.53185488      -0.74852256
Hf       7.17152997       7.61404994       6.34829998      -0.86768728      -0.62134319       0.83361664
Hf       4.61118004       7.52024995       9.32505999      -3.60979552      -3.12463879      -4.50523512
Hf       2.30368005      11.80056569       0.87820403       1.14403750       0.63398545      -0.42617896
Hf       3.45823998      10.80110002       3.78777999      -0.07679827       2.03039332      -4.61719023
Hf       5.11734994       5.69837005       0.53756095       0.79060471      -2.93038383       1.99401169
Hf       6.55057995       2.12241005       8.94583994      -3.28075856      -3.09370612       3.58443381
Hf       0.50563699      11.11439995       7.39450996      -1.61908587       2.11948739       0.53437411
Hf       7.59211999       1.13088995       3.47659006       1.28393997       0.88685445      -2.11332266
Hf       1.59546003       1.78441997       3.31424000       0.64156915      -1.44918618       0.59206753
Hf       5.00616003       1.22299995       5.69510999      -2.24783229      -3.76633587      -4.31533310
Hf      11.12790003      11.09400001       3.40767002       2.67905774       2.75438898      -0.91874970
Hf       5.45660003       4.49792994       6.98503003      -2.94898528       4.02967597      -0.07603882
Hf       2.35954995       4.98897002       9.62139000       0.48015694       5.16580240      -2.33687249
Hf      10.57309998       8.97374001       5.58705001      -1.53855071       0.51562418       8.62846963
Hf       3.65046997       7.40272995       3.98723997       1.10350500      -1.93859340      -0.90573967
Hf       2.16919999       3.47985999       6.91449000      -0.35311976       0.25716295      -1.51783752
Hf      10.82999994       2.35602997       5.84431994      -0.34824381      -3.87380853       2.81580219
Hf       9.88268002      10.27590002       0.69319906       3.30879235       6.86640682      -2.02999780
Hf       1.26060000       7.33873002       6.98629004       2.05173661      -0.97431349       5.17379131
Hf      10.93260001       4.69285999      11.11859997      -1.78538942      -2.01170034       2.79655500
O        4.19083996      11.06199999       5.49394004       0.95574344       1.47752817       1.48652228
O        6.29063004       1.65733998       7.06628998       1.47927225      -1.77614878      -0.50343197
O        8.31653005       0.56178202       8.30476999      -2.53570099       1.60702903       1.11895839
O        5.79139006       7.29465999       1.19143003       2.50187149       2.82046178      -1.18873788
O        8.39602002       3.19201000       2.64484997      -2.69631705      -3.74005998       2.53317428
O        7.32458995       9.58831002       7.41793000      -1.94576413       1.11966134      -0.17868437
O        7.52255996       5.58501002       6.19500005       1.52826203       1.36908071      -0.24998768
O        4.10979002       5.61722004       2.61225001      -0.93531763      -0.55374052       1.26710894
O       11.55524704      10.75890003       1.48913996       0.49293045      -0.20450713       1.30942492
O        3.67459002       0.28998505      11.28049995       2.50998339       1.72366785       0.63541932
O        9.63509996      10.62209998       6.37548995      -1.72951314      -0.62065524      -2.06733619
O       11.69541400       1.17300996       3.75332995      -0.98449454      -0.03355019       0.29259554
O        1.69376001      11.63540005       2.92523000       0.62140021      -2.10483378       1.11592942
O        3.31454995       8.95561004       2.85869996      -0.26708646       0.54560384       1.95602935
O       11.33130000       7.13755996       6.44170005      -4.18416656      -1.58927581      -1.96193843
O        8.56038998       7.40166996       8.05729000      -0.37216044      -3.40676765      -0.64359104
O        2.06372005       3.15234001       9.34450998      -2.88829469       0.87598388      -0.41689690
O        9.52175003       4.95901997       9.74390998       0.67905740       0.55367260       0.03390011
O        9.97130997      11.58607904      10.85329996      -1.23328205       0.38946370       0.07987916
O        1.43786002       5.30942994       7.32138004      -0.86434440      -2.09803877       0.46615143
O        3.69229000       4.57514995       7.98565005       0.48166739       0.43275998       0.96971461
O        4.21185005       6.23742003      10.76349997      -1.59968540      -1.45587528       0.13067891
O        8.54149001       9.06900002       1.13430999      -5.24118508      -1.67678792       2.10947895
O        0.32123005       9.02745999       7.72552995       0.80121586       2.71553567      -1.79160172
O       10.74340001       2.69306001      10.98379998      -0.14974257       0.56987487      -1.93279697
O       10.58139995       8.54327995       0.32239605       4.71562842       2.14160436      -2.67379030
O        6.08621001       0.24963704      10.23549995       2.06897657       0.77741392      -4.54492840
O        2.03704005       3.24202995       4.84197998       1.64595778       0.92612877      -0.95795695
O        2.07312006       0.32612995       8.04885003      -0.07247848      -0.16475128       1.40194304
O        0.61094901       2.15951998       6.81898006       0.75876109       2.16388377      -0.40444203
O        0.59768198       5.67287994      10.60259995       1.96021265      -1.82373630      -1.43031535
O        2.00216003       7.43690996       5.34412005       2.84216108       0.81624790      -3.06088509
O        7.44936004       2.34120998      11.23949995       0.40074691      -4.20626966      -8.96792418
O        6.55099995       3.95589004       8.45451998       2.23986818       0.54597303       1.62069974
O        6.50153003       8.01980000       9.64863998       4.13154857      -1.07730698       3.74740808
O        6.96124002       5.16892997      11.36090005      -1.77683690       0.78527231      -1.19931055
O        4.29284996       2.31306996       9.33739003       2.88651359      -1.75680369      -0.24341025
O        3.45536997       1.11716002       3.96199005       0.38580592       1.81139152       1.34036624
O       10.67080002       3.29313994       4.34557995      -0.38507344       4.05631071      -4.81182238
O        8.81275003       1.13702003       5.08846000       0.65803025       0.64236242       1.38987871
O        4.35378996      11.59789995       1.83193000      -0.11250487      -0.94297099       0.30809599
O       10.59940002       0.51583695       7.80448999       2.72402464       1.13943456       2.86138595
O       10.31000005       4.19212005       6.57883002      -0.57169827       0.04784299       1.05041819
O        1.81520004       1.74528003       1.34541998       0.31949801       1.32782047       1.21722981
O        1.39537004      11.88249688      11.15019995      -1.55258534       1.07455307      -2.62115202
O        9.34113998      11.26259995       2.63550998      -0.90253349       0.40559744      -0.01430819
O        9.04586996       4.50978995       0.83377604       3.01507015       0.76005662      -1.24846458
O        4.65411997       9.37997995       9.17252994       0.72743002       2.95954615      -0.99228271
O       11.12329997       5.64378000       1.33144998      -0.26950816       0.09939462      -1.46240513
O        8.48731996       7.14417006      11.57230003       1.59968902      -1.70465721      -2.51243877
O        5.38099002       7.83892005       4.47250995       1.05832918       0.47723671       2.28741247
O        8.94040998       7.99862995       5.35911997      -1.96554694      -2.04039647       0.53064290
O        4.58523000       5.34056001       5.25274000       0.35353415      -3.90453511      -2.13583441
O        6.69788005      11.79900690       4.62898996      -0.49953165      -1.68992436       2.59880790
O        5.99304002      10.16449999      11.42819997       3.24242312      -2.60914532       1.19892680
O        2.62785997       7.01947995       8.70916996       0.95168006       0.31138333       0.45602236
O        0.26487299      11.37429994       5.54339000       0.11973699      -1.94311649       0.33532757
O        5.49137998       3.96057994       1.40796999       1.15573618      -1.05158438       0.51718456
O        4.27065997       2.85168995       6.47339999      -0.95976177      -0.02577949      -2.28752523
O        6.88617005       1.45382996       1.51851004       0.49581544      -2.14313229       1.01274594
O       11.25520000       9.14855001       4.00351000       1.45079062       0.94240455      -5.52422908
O        9.20766002       6.22639004       3.00014999       0.05805625      -0.04270119       1.41446240
O        5.88382997       2.05449997       3.92584004      -1.64913139       3.60789386       2.20805284
O        5.52828002       6.55102004       7.62806998       0.54434831       1.30333284       0.85070800
96
Lattice="11.81437179 0.0 0.0 0.0 11.81437179 0.0 0.0 0.0 11.81437179" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.43657621 stress="0.06890521341203683 -0.012587535811083033 0.016871328572066507 -0.012587535811083033 0.07098622263830753 0.013718271871315526 0.016871328572066507 0.013718271871315526 0.08606979272431535" free_energy=-2702.43657621 pbc="T T T" config_type=wetmd 
Hf       6.30752002      10.31160000       9.84904998      -1.15375040      -0.12692625      -3.65794797
Hf       8.34087004       3.36334005       0.41477105      -0.58730556      -3.30348954      -1.84086699
Hf       7.86400998       5.40283001       9.77046999       1.54076198      -0.56913416      -0.02689342
Hf       9.62070003       7.16772006       0.94397504      -2.55191295      -5.22184146       1.98811269
Hf      10.65729998       4.35120997       2.75281999      -0.47098374      -0.57863329      -3.73874544
Hf       8.29858003      11.76980538       6.68594994      -2.57503215       0.38807276       0.88513376
Hf       9.62213004       5.17395999       6.64587996       1.75000256       2.20125203       1.17310221
Hf       6.78207994       8.64734005       0.39350601      -4.31552176      -4.01692713       3.26430020
Hf       4.78562998       0.29618098       0.50722300       6.37279997      -1.21493214       2.79757022
Hf       2.87943000       1.35865996       9.51592994       0.31554048       0.07865781      -4.42182357
Hf       9.99318000       1.32403003       9.54217002      -1.26132628      -2.18384454       1.54964663
Hf       4.62900000       3.61098996       3.18177998      -2.23888765       0.64276015       2.18178368
Hf       7.31657004       7.74838001       7.50793001       1.28329392       4.24041590      -2.40345099
Hf       4.20189994       7.05233996       8.66793994       1.15866222       2.00290344      -0.96080801
Hf       1.64881999       0.75074898       0.35248296      -3.93808422       1.46786852       4.74449946
Hf       2.91624996      10.46790001       3.67451005       2.54554566       1.08089722       2.79489227
Hf       4.78391004       5.36105002       0.41394298       2.47808907       3.24340708      -1.73625416
Hf       6.29342004       2.22951999       9.24533995      -1.54063883      -5.01521342       1.16081151
Hf       0.61390997      11.43862078       6.69471999       0.82574222      -0.00436946       1.89670165
Hf       7.77900995       1.36114004       3.52311998      -2.19096505       1.97787556      -1.69901786
Hf       1.78915003       2.04486998       3.89943005       1.59044614       2.52424915       0.21632589
Hf       5.25714002       1.03052004       5.63870004       0.86597524      -2.30677913       1.06022149
Hf      10.79539994       0.01086899       3.69426994       1.04562267      -1.22443505      -1.76989786
Hf       6.06847003       4.78019997       6.81993000      -4.66249249      -1.07172224       2.59034114
Hf       2.27749000       4.92305995       9.21900997      -1.85794836      -0.95955340      -0.71617556
Hf      10.01580003       8.91949001       5.57585999      -1.11034450       2.23599394       0.77946755
Hf       3.82784996       6.63815998       4.27861999      -1.95895008       1.74390889       2.15669943
Hf       2.94738001       3.90290005       6.18322999      -3.54862523      -1.88278124       1.82867612
Hf      10.77530004       2.58758997       5.83168001      -0.57176569      -3.06601106      -3.41895720
Hf       9.95664004      10.64399995       0.73785005       0.15796853       1.14495879       0.73323068
Hf       0.90489794       7.27230005       6.81773997       3.55772071      -1.57839569      -3.41471374
Hf      11.09750005       3.95578000      11.27935785       1.59801307      -3.13236019       1.63378901
O        4.41587995      11.05809994       5.24136004      -2.52438861       1.41751587      -3.11610581
O        6.14834995       0.10521301       7.19407000       1.16054512       1.68199300      -0.92924893
O        8.21407998       1.27170004       8.32881998       2.61724919      -1.47749654       0.63059276
O        5.13051996       7.39146004       0.59641702       1.32971977      -1.48553049      -0.89471108
O        8.73269002       3.05787002       2.27073006       0.59130266      -0.15287836       2.22384325
O        7.35855997       9.71366000       8.25330995       0.13657353      -2.08905632      -0.73952648
O        7.75014000       5.64729996       6.41908998       0.14455351      -0.53396495      -1.55897195
O        4.72147995       5.79293997       2.69937000      -0.48821264      -0.89370689       0.30184126
O       11.66741483      11.16259995       1.81535006      -0.16674765       1.21352754      -1.94972909
O        3.21896997       0.17439395      11.28060001      -2.18051816       0.61066831      -1.90238426
O        9.74988002      10.39369996       6.88742999      -0.76124800      -1.80425669      -1.06829552
O       11.62169994       2.13572002       3.84020000      -1.21977815       0.31990968       0.10197844
O        1.24565999      11.56309995       4.71669997       1.22558276       0.23112126      -2.20085023
O        3.45054997       8.63706001       3.78969001      -0.13991114       0.03557400      -0.51692050
O       10.83420000       7.18703998       6.50966994      -1.82423502      -1.74795037      -1.12785801
O        9.12611002       6.62409001       8.31426999      -2.63952819      -1.30276109      -0.07533086
O        2.42596003       3.11760998       8.62716004       0.04747965       0.00450848      -0.57235402
O        9.29870004       4.02310998       9.96976994       0.75524777       0.31996810       1.50061433
O        9.75805994      11.45535477      10.88299997       0.83842103      -0.08344036      -0.90573421
O        1.20185997       4.86655004       6.89214003       1.48264858       1.55097625       0.97916675
O        4.16397994       5.42842998       7.58567000      -1.56352815      -4.63797637       0.31376891
O        3.84550004       5.69241999      10.28320002       0.42023991       0.12760060       0.82045011
O        8.16487005       8.25350005       1.60662000       0.36880208      -0.11414742       1.98883914
O        0.44510906       9.42371003       6.16423000       0.20217338      -0.58310132       1.85118454
O       10.26129996       1.90725996      11.54650477       1.28134474       3.83588867      -2.03144483
O       10.19449997       8.73675003       0.34322002       3.47677016       4.06270905      -1.59841383
O        5.32694996       0.31876699       9.93685994       1.25703210      -1.37176247       1.10536383
O        2.44420000       4.10537995       3.80193006      -0.55454280      -2.05557746       0.61020610
O        2.48166999       0.03588828       8.03186999      -1.67407085       0.93770433       0.18680071
O        1.63465999       2.24286999       6.02213997      -1.69520500       0.36267122      -1.45549962
O        0.91298701       4.72321997      10.59390004       0.69105043       0.95448002      -1.53877784
O        1.89679999       6.69073004       5.07591004       1.30522943       1.11402431       1.29094513
O        7.73730002       1.73785002      11.28480002      -1.41139136       1.23884846      -1.86139486
O        7.24524998       3.63146001       8.51178998      -0.26569050       5.29034854      -2.00088431
O        7.77877000       9.30944001      10.88719998       1.81302455       1.04805731      -3.42941122
O        6.85313004       4.47100995      11.57958478      -3.31836951       0.82939448      -0.49683540
O        4.52043998       2.58551997       9.88847997      -0.04166886       0.53963727       1.10094916
O        3.75493001       2.20787004       4.65069000       0.42743949      -0.95183299      -0.50614412
O       10.18399994       4.40219998       4.76110003       0.59441263      -0.09399553       3.12734386
O        8.65341996       2.23429004       5.29526996       2.21950572      -1.06209410       0.39113891
O        3.22102000      11.45189883       1.89097999       0.88875600      -1.17531228       0.76690199
O       11.32890000       0.50964400       8.20539004      -1.02695315       0.91433710       0.74714913
O       10.55500004       3.45375001       7.44805005      -1.93498959       2.60632182       0.46811030
O        2.08485005       2.00682003       1.83804995      -0.30568811      -2.06334304      -0.98734560
O        1.03978995       1.63188999      10.48570001       1.98285525      -1.04901626       1.78716472
O        9.10728004       0.14743604       2.58430995       1.22381023      -0.24978360      -0.18455267
O        9.87808994       4.73300995       0.75764302      -1.66683951       1.88591141      -0.22776219
O        5.02125002       8.72913000       9.47680996       0.70240502       0.04299057      -0.17302746
O        0.11210102       3.77478996       1.25413999      -0.28462241       0.00882794       1.30679354
O        8.25437998       6.34497996      11.39039994       1.19475765       2.82952315      -0.13261590
O        4.93210999       7.24913006       6.54590002       1.67550345       1.08977522      -0.85225985
O        7.96388006       8.63374998       5.67693005       2.35506085      -1.93188868       1.80533726
O        4.33640999       4.75478005       5.12144995       3.71490862       1.38201818      -0.18625673
O        7.31232998      11.79475343       4.86621002      -0.06215496       0.99673300       0.55990047
O        5.88259995      10.37390002       0.02011503      -2.70808210       2.54368490       2.61374772
O        2.03645000       6.96194005       8.49029999       0.95175797       0.56941804      -0.21624732
O       10.62540000       0.36949105       5.69766002       0.85827477       2.30865319      -0.63189197
O        4.33289002       3.75911005       1.24531004      -0.12418263      -1.80226407       0.26446641
O        4.99909996       2.69098994       7.16945996       0.99863901       1.12480248      -1.87443253
O        6.17297996       1.05268002       2.07589004      -1.19538661      -1.13277018      -1.47282527
O       10.48870003       9.94022999       3.85935995      -0.71940655      -1.07409506       2.08089737
O       10.50149996       6.27094001       2.60652994      -0.21139402       0.43144439      -0.31983661
O        6.17681999       2.72034996       3.93899000       0.62458807      -0.07276612       1.36729246
O        6.30909995       6.27951996       8.43630997       0.59941966      -0.98467099       1.81333973
96
Lattice="11.71173877 0.0 0.0 0.0 11.71173877 0.0 0.0 0.0 11.71173877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.05913749 stress="0.050721669992552176 -0.016033908519506965 -0.01440658486732551 -0.016033908519506965 0.07566188266401647 -0.0012753752510629571 -0.01440658486732551 -0.0012753752510629571 0.06592762170456458" free_energy=-2687.05913749 pbc="T T T" config_type=wetmd 
Hf       6.57253996      10.40749998       9.76603001       2.53067927      -1.07943139      -0.98172220
Hf       7.76214003       2.62006997       0.27540400       1.69126887      -4.48717194      -0.86145568
Hf       7.65039997       5.68984003      10.41139999       0.61203050       0.71612240       0.97135031
Hf       8.84008004       7.23209004       0.96914498       4.50709445       1.40672937       4.76106179
Hf       9.81278000       3.91995996       3.02220002       2.90554188       3.56479355      -2.08066060
Hf       8.23353002      11.59605876       6.79569004      -0.49944526      -1.90723997       0.81456287
Hf       9.97856001       5.16763995       6.29317002       2.81780285       1.37879031      -2.71945646
Hf       5.74845997       8.61686003       0.52519302       2.24490661       0.31312849       1.70195109
Hf       5.11913004       0.36211197       0.81986903       1.12922203       0.33464998      -1.25943603
Hf       2.54181998       1.24458001      10.08870001      -0.23820264       2.65833317       3.30077550
Hf      10.40749998       1.39350004       9.59530003      -1.69124291       1.77278464       0.85605964
Hf       4.48771003       3.03133002       3.21486995      -0.65286107      -0.77228443      -1.08622968
Hf       8.39539000       7.93365001       7.87298005       1.87792875       0.40368049      -0.71681870
Hf       5.44053002       7.53736998       8.04358002      -1.89134370      -2.75654600       0.90289008
Hf       0.83253000       2.04420998       0.98250104      -0.02646370       1.69781179      -1.16485527
Hf       3.53937002      10.81510000       3.69240005      -1.25322408      -0.19741137      -6.16079525
Hf       4.97011000       4.31808002      11.60762879      -1.57347508       0.05248249       1.79250420
Hf       5.31437995       2.48248000       8.75442998       2.24307159       0.52833526      -1.66117833
Hf       1.08935005      11.46909778       7.40277001      -5.74205119       2.07438819      -4.73042306
Hf       7.51962002       0.75698695       3.44003996       4.14719865       0.14505541      -2.09144382
Hf       1.21045001       2.49733997       4.31847998      -1.95532993       0.24040264      -0.95210815
Hf       5.38384005       0.52323797       5.43791994      -1.12009686       0.83936208       4.99528002
Hf       0.05024980      11.19239998       3.73484000      -0.92240346       0.43412600      -1.64327308
Hf       5.92341005       4.54364998       6.03931995       2.47209078      -0.55827427       1.20206931
Hf       2.32015998       5.63131003       9.53799005      -3.18286650      -1.10232208      -1.27848014
Hf      10.01029999       8.72068999       5.23625001       2.96291211      -1.25418212      -2.52738253
Hf       3.84519995       5.85895004       3.63219996      -4.23232148       0.48736491      -0.09973190
Hf       2.47798000       4.12844999       6.64349002      -1.71290244      -0.50285457      -0.56216536
Hf      10.20859999       2.05664000       6.44036994      -2.20787416       2.13860304      -5.18508309
Hf       9.57080997      10.99799999       1.12603004       0.86916367      -0.98815249      -1.16744650
Hf       1.76547997       7.73974004       6.26104999      -0.63017145      -2.06257083      -0.98012756
Hf      10.90149995       4.87651997      10.94030001      -0.54839123      -6.14859087       1.44080577
O        3.90870006      11.05210003       5.46685004      -1.37031655      -1.14344995       1.74185982
O        5.71716996       0.46001496       7.90314995       0.38674214       1.81826291      -0.36815612
O        8.63123994       1.49537003       7.76258004       1.46055302      -0.00136881      -0.74835001
O        6.33284002       6.52295000       0.11384103       2.01679895      -1.96332055      -1.98070319
O        8.34052004       2.74688995       2.61663996      -0.92612268      -1.16526573       0.09199910
O        8.39076000      10.55410003       8.66512001      -2.20313128       0.71023431      -0.83513663
O        8.34005004       4.63183996       5.66060003      -3.66668200      -0.77687813      -1.25587836
O        4.39186995       4.89794004       2.02157998      -1.42762730      -0.90020843      -3.52299929
O       11.46749994      11.68712597       1.24398002      -1.26342027       1.43300339       1.85590416
O        2.66888005       1.25266006       0.65717400      -1.33758847       0.32538730      -0.45111438
O        9.64501004      10.20529997       6.29723001       0.05656242       1.49892418       1.59927195
O       11.07570000       1.43840999       4.12085996       1.06555474       1.39833856      -2.02936738
O        1.68074004      10.79460000       2.79781001       2.01300554       0.37632094       2.70376628
O        4.59897999       9.48124995       1.98677000      -0.06830593       0.73069763      -1.00117558
O       11.68962513       7.61936995       5.74798998      -1.48621975       1.12004332       0.11930816
O        9.64616002       6.37256998       7.67107002      -0.09055251       4.06972928       2.42948329
O        2.74081003       3.34854001       8.42109001       1.35248490       2.11089998       2.11664908
O       10.02830000       3.20232000       9.60626995       1.38736081       1.94865489       2.04471115
O        9.51065005       1.33160994      11.31770001      -0.50189388      -0.86780190       1.63019103
O        1.11518005       5.69436006       6.68769001       2.54493438      -1.21258425       0.26225750
O        5.09071994       6.27054996       6.30485002      -0.25948201       0.55254478       2.28680100
O        3.83260994       5.65249001      10.69780002       0.09803218      -0.78800780       0.23496360
O        7.59493002       8.37223999       1.59896996      -6.34976689       2.22634057      -0.21554764
O        1.48288005       9.84761996       6.70358003       1.50637495      -5.51520751      -0.73830637
O        0.58332201       1.01443006      10.19850002       0.33003974      -1.09783964       0.19545648
O        9.93717002       9.03519995       0.80990503      -1.03633523       1.48490650      -0.02388603
O        4.19920997       0.13053400      10.87329996       1.14726663      -1.17892556      -0.71447007
O        2.99075002       3.96108994       4.52733998       0.74428571       2.12196113      -0.28813514
O        2.25960994       0.75817604       8.22565001       5.66668561       1.70327675       2.47780738
O        1.13574001       2.82224000       6.33737000       0.74584995       1.59222272      -0.97530200
O        0.29557700       6.02027995      10.04250001       4.83348677       0.80225375      -1.67573172
O        2.84949005       7.33209998       4.41508004      -0.96000324       1.30316458       2.47832437
O        7.11350002       1.39429000      10.40729995      -2.64720078       1.13759220       0.53247329
O        6.16857995       4.26366002       8.05211999      -1.83319654      -3.09596539      -0.51067629
O        7.76474004       8.64743001       9.94253002      -0.92965701      -1.77418890      -1.65831128
O        6.62370000       4.05334003      10.39149999      -1.81847062      -0.56572988       2.33544236
O        4.17948003       2.64751995      10.80069994       1.25839352       1.87222181      -2.46893555
O        3.26467002       1.54045004       3.37466995      -0.81609944      -1.00852180       1.12575838
O       11.22400001       4.07486995       4.42375000      -1.11436833      -0.62986649       1.32801287
O        8.87910004       0.92991300       5.11607996       0.27394668       2.09902799       1.38692633
O        5.31296998       0.01719986       3.40329004       0.29113530      -1.02612582      -2.39814008
O       11.12219994       1.03892000       7.57152001       2.45414585      -3.87194384       4.03017917
O       10.08399997       3.70871005       7.37980001       1.20842988      -1.15206242      -0.47128703
O        1.39832996       3.29792000       2.40857998       1.46354485      -2.89859446       1.36918003
O        0.89820299       3.40527003      10.94699994       0.35406468       0.05609570       1.69381724
O        8.96500002      11.06829994       2.92395001      -0.46895588       1.06301285       0.94545701
O        8.73145998       4.47406996       0.03984814      -1.83895814      -0.61706507      -0.71919447
O        5.10748003       8.53831994      10.28479996       0.85416950       1.04624294      -1.34859834
O       11.09859997       3.71015001       1.53697997      -3.26767782      -0.00236795      -0.97473831
O        9.81386005       6.49193005      11.18050004      -1.61122531      -0.26283527      -3.43840725
O        6.01571002       9.11473003       7.41390998       1.19667390      -0.05431443       0.54487103
O        8.42889998       7.78868000       5.53800998      -1.13163650      -0.58003041       2.88627472
O        5.42979000       5.18867997       4.04874997       4.09355843      -2.85308149       3.25343325
O        7.03452004      11.32899997       5.10041995      -1.43831544      -0.84473028       1.57097834
O        6.64201997      10.43039994       0.08676864      -2.29203692       0.30653796      -1.34191999
O        2.81032002       6.88118995       8.10588999       1.36384448       0.63196962       0.74828937
O        0.87774996       0.61043901       5.51543994       2.00914206      -3.23947148       0.02911943
O        5.72761999       2.63585002       1.52316995      -0.99657107      -0.40619360      -1.74562858
O        4.63100995       2.83675002       6.40789997       0.51837157       1.42279315       1.81449604
O        7.56819001       0.71406401       1.31300994      -1.83060101       0.16286458       0.69736395
O       11.03270000       9.38361996       3.70544002       0.02245087       1.65530769       0.44581667
O        9.50881997       6.35906003       2.60976997      -0.44844957      -2.20928167      -0.88278972
O        5.66765999       2.06624000       4.40078001       3.38306278       3.10461793      -1.49083218
O        7.35759994       6.34954998       8.08203001      -3.60032926       2.44786520       2.43803798
96
Lattice="11.56727748 0.0 0.0 0.0 11.56727748 0.0 0.0 0.0 11.56727748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2687.79126251 stress="0.05065475164621751 0.002202302919785559 -0.0002479178355515297 0.002202302919785559 0.07350056848364168 -0.002795145417715485 -0.0002479178355515297 -0.002795145417715485 0.024140536335305888" free_energy=-2687.79126251 pbc="T T T" config_type=wetmd 
Hf       5.29988004      10.02440000       8.82386003       2.67694405      -0.61766683      -4.76708321
Hf       7.79654999       3.34512999       0.65064305       0.01438869      -2.32896666      -3.15187341
Hf       6.32414002       5.29159995      10.46589996       2.89623760       1.19473252       3.10487982
Hf       8.47408002       7.62251001       0.86676398       2.13281586       3.22443516       0.91564338
Hf      10.34969995       5.40428999       2.86722005      -4.37528239       1.88767124       0.97876183
Hf       8.94099005      11.09799997       8.05355003      -0.92617275      -0.93482851      -4.02096627
Hf      11.09559999       6.39941998       6.47400000       0.16819998       0.78700097       3.41101374
Hf       6.53511004       9.81868997       0.86694397      -0.03729208      -1.41279103       0.76680815
Hf       5.24715003       0.82012703       0.00443524       2.04187395       1.00220878       0.45588225
Hf       2.71246006       0.65413197       9.25834005      -1.71480708      -3.03715055      -2.09904343
Hf      10.95299999       0.97347304      10.26630000      -1.89645751      -5.51680373      -0.40217184
Hf       5.71593003       2.99396005       3.12490996       1.67344207      -1.11840994       1.16014639
Hf       8.50261997       7.19517996       8.25077998      -0.70897598       4.22821539      -0.65053798
Hf       4.73010001       6.02412001       7.89094997       1.25592095       2.40305866       2.84103415
Hf       1.24812000       1.78544005       0.99377199      -3.94488042      -1.48765286       1.28925194
Hf       3.77705004      11.49279856       2.89329998      -1.80449055      -1.02639312       1.91234215
Hf       3.36418997       4.06321998       1.32312003       5.48990352       0.69196836      -5.88097754
Hf       6.13684995       2.27998003       8.71809001       2.56411287      -0.85977205      -1.92389610
Hf       0.57395905      11.52829194       6.83436002      -1.75253137      -2.96075894      -1.82428901
Hf       7.91343005       0.37594704       4.30782996      -0.49796071      -3.26883942       4.50600442
Hf       0.55493297       2.77979006       4.11825003       0.22864303       0.91930315       0.59400308
Hf       4.24776004       0.70073399       5.89638997       0.15795042      -5.43794984       3.12525991
Hf      11.33423952      11.33510001       3.04550997      -0.61408033      -3.79521248       0.23408860
Hf       7.62976003       3.83229004       5.60650995       2.10954389      -2.08654520      -0.68661759
Hf       1.99968997       5.07966996       9.45536005       0.38710304       1.98065768      -2.63990848
Hf       8.92467996       8.34455994       4.77085003       1.10740493       5.12118427      -3.55683105
Hf       4.27581000       5.91315003       4.14643000       1.20175001      -0.46655940       6.18237706
Hf       2.94385997       3.29272999       6.58485003      -2.41067160       3.96118699       1.46583330
Hf      10.27120001       2.98715005       6.83356003      -2.45329606      -3.25871628       3.61408338
Hf       8.88717006       0.12649003       1.08078001       3.05260689      -1.10815060      -7.25378433
Hf       3.02611997       8.15039000       6.43763005      -3.84384147       3.29551387      -0.57880612
Hf      10.12290000       4.47154001      10.55640003      -1.31587332      -1.03154561      -0.81641901
O        3.04166998      10.38050003       4.19747998       1.97720743       1.84692299      -0.41318227
O        6.67303005       0.52994105       8.35524001       0.06136897      -0.54300883       0.24456099
O        9.85300996       1.41523003       8.80578003      -0.30861834       3.28717700      -4.11723909
O        5.70393997       4.23561995       0.97034698       2.88186141       0.06484600      -0.94812952
O        7.48246001       2.54417005       2.29216002      -0.43611154      -0.05523126       0.69940280
O        9.46714005      10.89400005       9.73145997       1.73060948      -0.12911896       3.21162203
O        9.52937998       6.22524003       4.52973996       1.15383343      -1.24050530       1.38931470
O        4.23840003       4.35214003       2.98751997       0.22864251       1.89146822       1.22665018
O       11.00430005      11.36969149       0.58049804      -0.46000210       1.79092604       1.63292056
O        1.63432005       1.22957002      10.77530000       3.51452824      -1.00404998       0.05336265
O        8.02456995      10.06260001       5.42392001       0.52995100       0.40215861      -2.25758968
O        9.67484995       3.43428998       5.08549004      -0.49224695       1.18521031      -1.89766117
O        1.61454995      11.54351124       2.03380002       1.46810313       2.61059017       0.02211277
O        4.58184997      10.80899999       1.23050997       0.65962916      -0.59443279      -0.92624558
O        0.91508802       7.31820999       5.68838001       3.66734422       0.47584724      -0.17343298
O       10.91790001       7.65011000       7.95927001      -2.39070497      -2.83562775      -1.96073028
O        3.61945005       4.04291998       8.65590004      -0.17316992      -0.20091186      -1.49443059
O       11.45744352       2.58380995      11.09770003      -0.09318825       5.78231755       1.82606803
O        9.25963998       1.60846001      11.33332952      -2.89521546       2.31475350       2.80831996
O        1.34382996       4.98267996       7.53230005       0.90790273      -1.49937560       0.53747949
O        4.28508001       5.27823998       6.12098994      -0.01228130      -0.23739572      -2.52424794
O        2.34077000       4.79077999      11.44930004       0.85949403       0.44424329      -1.45846455
O        7.84510006       8.47109000       2.48527005      -2.22259752      -0.58406649       0.16893857
O        1.66314998      10.04059997       6.95300004       2.80016243      -1.51057200      -1.15639083
O        0.67559297       0.29386206       8.76773005       1.59548732       0.43416702       0.57947696
O        8.81889999       9.59670003       0.51788598      -2.76657949       0.70649824       0.06621504
O        3.44493997      10.22760005       9.06019999      -0.08483515       2.39693522       1.51587241
O        2.57603003       3.80860997       4.68653001      -1.37743475      -1.45000713       2.05575074
O        2.58588003       1.36190002       7.33511996       1.35876723      -0.30430696      -1.27268909
O        0.54340305       2.67220003       6.44921005       1.20707430      -0.66189112      -2.48248025
O        0.11190404       5.32684996      10.01599996      -0.40520567      -0.07463264       0.40624664
O        3.86085000       7.78503997       4.58519002       0.08583813      -2.91998244       0.27032944
O        6.79290996       2.32828995      10.60740004      -2.09691853       0.09002060       1.50021451
O        7.61563002       3.43712003       7.47250995      -2.00336323      -0.34526866      -0.59769579
O        6.60153999       7.94372995       0.03757445       0.25756936       0.22408545       1.30452337
O        4.73545994       5.96797002      10.03289998      -4.50499718       0.64842825      -0.76855251
O        4.55577004       1.43804000       9.73354995      -1.95352438      -0.61192956       0.46793950
O        4.11976002       1.53678997       4.20462995       0.79015307       0.77215095      -3.10097711
O        0.37849994       4.54129000       3.13799001       0.61142027      -0.17846432       2.23541597
O        8.80875999       1.16870994       6.18722001       0.66124394       0.22091821      -0.53420256
O        6.31529001      11.28490647       3.43595000      -1.93689399       0.92721987       0.58213365
O       10.54600001      10.42179995       6.72523005      -0.30066229       2.62924745       2.26093351
O       10.20709994       4.73056004       7.58348005      -0.62741363       0.51638551       0.05309004
O       11.02529998       1.99180005       2.55782002       2.15757926      -0.93109561       0.47363868
O        1.85635000       3.48083995       1.93095004      -4.57298622      -5.68354425       2.01328115
O        9.02680005      11.25338552       2.83688996       2.24479123       1.26914260       3.52391558
O        8.09885003       4.31583000       9.93952001       2.55334465      -1.00343479       3.73675368
O        5.27255004       7.89438996       7.54023000      -1.82775699       0.16471403       0.32695832
O        9.33493995       4.58488002       1.12666995       0.26388635       0.43170868      -1.31042597
O        8.74673001       6.82739999       9.96119998       2.01868549      -2.11541585       9.38832324
O        7.91428996       9.13395006       8.47905002      -0.79290518      -0.14262433      -0.16661665
O        8.48783004       7.58251996       6.42756004       0.47598274      -1.05236035      -3.63257729
O        6.48608006       4.79661001       4.28434005      -2.53240203       0.08460642      -0.87969461
O        4.93639998      10.57270006       6.77269996      -0.57075582       1.56036694       1.12749438
O        5.90503998      10.70950000      10.69439996      -0.01658111      -1.45951623      -1.00904398
O        2.87921994       6.96722999       7.93646998       0.63334765      -0.87917731       0.82263529
O        0.67588597       0.66255804       4.50178995       0.01137087       1.62561505       1.39965723
O        4.28510002       2.09494002       1.35269004      -0.59033498      -0.18692311       0.30576452
O        4.86971994       2.28830997       6.71745001       0.08883529       1.61763463       0.94410529
O        6.90073005       0.36534402       1.13746002      -0.07842751      -0.79606785      -2.04663186
O       10.68949995       9.54446996       4.04034002      -0.28774560       1.56022093      -1.08874226
O        9.96561001       7.20114995       2.41291002       0.45629284      -0.37388865      -3.82694347
O        6.94264004       2.22467005       4.66146997      -1.52804536       1.21386181      -0.09370654
O        6.72590997       5.80214002       8.76354998      -0.43463083       1.47201489      -5.34690566
96
Lattice="11.44810594 0.0 0.0 0.0 11.44810594 0.0 0.0 0.0 11.44810594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.1715294 stress="0.036008168756821245 -0.005686402461328438 -0.004126632160378607 -0.005686402461328438 0.030610182936954763 -0.009643240139333332 -0.004126632160378607 -0.009643240139333332 0.009166352360495011" free_energy=-2694.1715294 pbc="T T T" config_type=wetmd 
Hf       5.18452995      10.81260006       8.26455001      -0.61577156      -4.41303685      -0.00320438
Hf       7.82739001       3.51731996       0.67681901      -3.81685298       0.19964869       0.85764456
Hf       7.48470996       6.52440002      10.78380006      -1.46904363      -0.37224138      -3.64638548
Hf       9.66440998       7.78122998       1.01299996       2.22525743       1.55236669      -1.84225910
Hf       9.82451003       5.28432000       3.55976004      -1.09879556      -0.96397701      -2.79099021
Hf       8.43772998      10.88510000       8.20111995      -2.18525275       0.37595273       5.95844391
Hf      11.24270002       5.69219003       5.99000003       3.85385279       0.47170913       0.79850538
Hf       6.65839998       9.50337005      11.29243689      -4.03431702       0.27656402       0.53832858
Hf       5.08553005       0.98690595      10.88649998      -0.37471409       1.05696555      -0.23145536
Hf       2.20827003       0.63277597       9.15669999       0.10339998       0.87526034       0.48983547
Hf      10.33889999       1.56826997      10.27899995      -0.50757223      -3.75647764       0.30586386
Hf       5.02169003       2.25560005       3.78737998       1.04430078      -1.92254582      -5.39977864
Hf       8.56498998       7.85624003       7.14046999      -3.19680684       0.71999823      -0.13819559
Hf       5.21483000       6.14504001       7.88157996      -1.59692910       0.00117921       0.88062171
Hf       1.70835002       1.91192997       1.21385000       1.42202692      -3.07002732       1.78728989
Hf       3.75264001      10.32019996       3.15596004      -0.66029156       4.53709581      -2.30304660
Hf       4.69372000       4.04001003       0.96513704       1.67167622      -1.51221463       1.07061764
Hf       6.45693003       2.55792003       6.77639996      -0.92054291      -2.63465642      -2.14285721
Hf      10.79810000      10.25649995       6.81294002       5.21042915       3.73737592       0.06331405
Hf       7.92252995       0.01597961       5.21548002      -5.03329392       1.39665897      -7.07085153
Hf       1.45135000       3.09777000       4.20597997       1.76004587       0.54904967       1.81875747
Hf       2.07942000       0.09097398       5.66119005       0.70624042      -0.54309460       0.70743917
Hf      10.99300000       0.20084901       2.97590995       3.06802106      -0.93622880      -1.55613766
Hf       7.87652997       5.34636004       5.86990997      -2.60717334      -4.10186864      -1.32635995
Hf       2.15249005       4.43645004      10.27719996       2.00553272      -0.09230899      -1.90957819
Hf       8.73450003       8.78055003       3.53841001      -4.14279898       0.97584721       5.14677122
Hf       4.13376005       5.28060005       4.59577001      -0.58669749      -1.20694010       4.02316351
Hf       3.26572001       3.39720002       7.36431996       0.27225437      -5.92067325      -0.31947883
Hf      10.10090005       2.61366006       6.97092995       2.16551293      -1.35555286       1.54561665
Hf       8.26039000       0.29467906       1.36669996       0.61709452       2.48777993       1.43160016
Hf       2.97299996       8.32069004       6.84533004      -1.94193395       0.66126261      -1.09729552
Hf      10.63020002       5.08117004      11.29136591      -0.55566037       1.86394932      -1.28106116
O        2.71729003       9.87370002       4.70544996      -0.78494081      -0.33969819       1.70570707
O        6.60712002       0.22387504       7.16413002       2.11351308       2.64995325      -2.08134410
O       10.11229995       3.04713995       8.93645996       1.13921018      -1.89980787       0.31911463
O        6.67536997       5.56439001       0.57755901      -2.70012866      -4.00711945       3.86703314
O        6.68009998       2.75267006       2.32287004      -0.73730279       0.64903174      -1.83266243
O        8.89390998       0.00623017      10.19880001       0.90257912       0.14300505      -2.95905198
O       10.13600005       6.95897000       4.75847999       1.94574086      -2.90675091       0.31210875
O        4.50845004       4.30404994       2.95351998       1.60063148       4.23879141       0.50984655
O       10.73390005       0.73519198       1.09229996      -0.44097628       0.27407560      -0.78350580
O        1.11176003       1.30104999      10.78339995      -1.63697900      -0.62061234      -1.16514938
O        9.09345997       9.60808003       5.66687998      -0.10839429      -0.70380328       0.51255817
O        8.13500004       4.33543996       4.22219999       0.77637571       3.62042659      -2.01632517
O        1.72873005      11.32813998       2.41110998       0.14830536       0.86069265       0.23231851
O        4.87067005       9.26559003       2.25560005       1.38769683      -2.34516217      -2.38525819
O        1.16577002       6.93820005       6.66586999      -1.63513215       0.03981879      -0.10868375
O        9.07888996       5.86762996       7.25815996       2.47651638       2.93930537       1.16527532
O        5.24916001       3.37844001       7.95685996      -0.41828698       1.72599356       0.09010667
O        1.45722002       3.83108003       0.62259895      -0.93936143      -0.23427642      -0.83562090
O        8.66669999       1.85694002       0.17973904       0.93839937       0.46762288      -0.54358656
O        2.58455004       2.57970005       9.31809001      -0.20618971       1.42478343       1.25215272
O        2.72570004       4.36317998       5.84523999      -1.02242335       2.57685610      -4.34226957
O        4.10908000       4.86270000      10.85338989      -3.37519120       1.45093955      -0.23508283
O        8.82515002       7.03793995       2.55827996       0.32809837      -1.13159258       0.12961474
O        1.34544002      10.17750001       7.19504002      -2.08406806      -0.89668130      -0.77449784
O       10.94569997       0.31774504       8.41245004      -0.62988883       0.75868336      -0.59691680
O        8.98749996      10.02309998       1.28391000      -2.79077453      -2.22424279      -3.36144728
O        3.71235997      10.90899998      10.01770002      -1.13493827       0.19699802      -0.06725577
O        3.01106995       1.78340998       4.82807005      -2.77566425      -1.96539225       0.84738579
O        2.21147997       1.40236001       7.33180997       0.60487530      -1.78862029      -1.10573861
O        0.51914596       3.23150002       6.41772004      -0.24005811       0.00081673      -0.82631537
O        0.59224303       5.60177999       9.96763997       0.48445245      -1.61937179       0.54740912
O        3.57403995       7.07704004       5.55355003       1.46056232      -0.58966489      -0.95681094
O        5.87597002       3.16130001      11.19799997       0.76192269      -3.10992187      -0.81130757
O        8.19491004       3.22634002       7.04782997      -2.55700829       0.56930686       0.89066204
O        7.65228997       8.11468000       0.51338504       3.57765793      -2.40480171       2.63327358
O        6.30489999       7.84167999      10.03050003      -1.22038322       1.30807142       1.45728176
O        4.75220998       1.06126999       8.78685004       0.12718342       3.23969287      -0.05226411
O        5.09523999       0.33344097       3.32834001      -2.11918829      -0.52199616       1.02672265
O        0.64087504       5.06366005       4.15427002      -2.25260192      -0.92163327       0.35763361
O        9.04742004       0.62177697       6.55685002       4.16553401       1.15837152       3.38531838
O        7.25239996      10.36279997       3.74271004       2.48962088      -2.47435406       0.18437385
O        9.92796003       9.34817002       8.26997996      -2.53550054      -1.69397965      -1.36930051
O        9.82200003       3.92429005       5.60562998       1.35647011       4.28947209      -1.49164122
O        0.24802299       2.16393003       3.00456994       1.43824784       1.16945717       0.67719179
O        3.14632005       2.71452004       2.58841000      -4.16648266      -0.15609799      -0.45041725
O        9.18102001       0.66000701       3.33992000      -2.63057714       0.11351477       1.12176281
O        8.78623001       4.45365997      10.62250002      -0.84771492       0.97611934      -2.42202450
O        4.28527997       7.76799002       8.22491999      -2.29527252       0.04980128      -1.00301794
O        9.38085997       4.42459003       1.27053003       3.09708781       1.05861989       6.67931854
O        9.34629001       6.89122996      10.64720000       4.65518836       0.61125578       1.89465104
O        7.03893995       9.49317997       8.16012005       3.42233118       0.97099600      -1.55516450
O        7.93674002       7.13162999       5.26581998      -1.41512326       2.42223361       0.98445880
O        5.49077995       5.20264006       6.14124004       3.02863641       3.19180549       0.46552920
O        3.72667995      10.23199998       6.87675005       1.92307180       0.71285429       1.54029422
O        6.41430999      10.88379995      10.03920002      -1.39812529       0.46134168      -5.23904809
O        3.03052005       4.79839999       8.43838000       0.07130011       4.83161309       1.67602634
O        0.00875929       0.05556693       5.05714997       1.40069035      -0.42965036       1.63236515
O        3.69888005       1.41080997       0.73679701      -0.27251625       0.53255804      -1.99108933
O        4.74504003       3.41768000       5.19912995       1.09314157      -0.24964025       3.45449066
O        6.43712996       0.10965099       0.57265899       0.81394167      -0.50449453       3.91245538
O       10.14009996       9.62967002       2.87738996       5.15790746      -0.67727360       2.11117984
O       11.25759996       6.38496003       1.23794002      -2.88966337       1.30091857      -0.40166895
O        6.79078004       1.95047998       4.75417997       1.02493936      -2.40910510       3.73284026
O        6.67227005       7.31645005       7.76297003       3.56782974      -3.09687246      -1.90887164
96
Lattice="11.39904142 0.0 0.0 0.0 11.39904142 0.0 0.0 0.0 11.39904142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.78975065 stress="0.021364605116325017 0.002197282730440901 -0.02020582733496345 0.002197282730440901 0.008119640313752854 0.013937668200931473 -0.02020582733496345 0.013937668200931473 0.0256761833532804" free_energy=-2702.78975065 pbc="T T T" config_type=wetmd 
Hf       5.24831998      10.62699996       7.47327995      -3.01405021       0.41301676       3.81781207
Hf       7.85169997       3.55768004       1.04503003      -2.90279183       0.19697072       2.86711625
Hf       7.76515001       6.37736995      10.42990005      -4.85832285      -0.30975505       1.19918197
Hf       9.38551999       8.26921995       1.22492002      -0.41875590      -1.50120828       0.11595961
Hf      10.12180003       5.71064002       3.08681995      -0.20042624      -4.43023240       3.69122999
Hf       7.97227002      11.05029994       8.70056002       3.18287946      -2.17555951       0.27494182
Hf       0.71608106       5.54286995       6.10896003       0.53698470      -3.28507586       0.32650329
Hf       6.31275996       9.44522999       0.19823902       0.78171076      -1.93118019      -4.06283320
Hf       5.16968996       1.09856996      10.37110003       2.51117274       0.95328282       0.83862981
Hf       2.05373999       1.08487003       9.24190004      -1.05463805      -3.41225381      -4.76013874
Hf      10.49970003       0.77936796      11.05640003      -2.48655056       2.01267500      -1.95444823
Hf       4.64107001       2.18165000       3.81052001      -0.77913461       1.87847638      -5.60389035
Hf       8.21121000       8.27543004       7.80229003       2.05017979      -0.94665980       0.59923404
Hf       5.01287996       6.20189995       7.74149996      -3.55489294       0.34649732      -3.00186622
Hf       1.77035001       1.55070998       0.86347602       3.88114051      -0.89429671       3.29687076
Hf       3.15780999       9.90394999       2.54299995       5.18935925       0.00939977      -0.96954017
Hf       4.63533003       4.03573999       0.70532595       2.54212927      -1.43664635       3.02305474
Hf       6.37220003       2.77360997       6.79137003      -4.52323735      -0.01763471       3.72350696
Hf      11.03749996      11.05870001       6.82902995       3.33582218      -2.63581653       1.74613715
Hf       8.00356005       0.59560698       5.16880995       0.27918960      -1.66066805      -1.38548006
Hf       0.39012501       2.33115002       4.71088002       1.99212423       2.30596810       0.41767823
Hf       3.01023002       0.02983802       5.22105005      -4.53387769      -2.43826874       3.16527408
Hf       0.01139095      10.98810005       3.14411997      -2.18174516      -0.11162552      -1.31914038
Hf       8.63704001       5.19382002       6.23617003      -0.50840147       5.45041138      -2.77223370
Hf       2.12518998       4.94724998       9.73764002      -0.26065266      -0.65944745      -4.27489660
Hf       8.65411999       8.76200998       4.50436997       3.88621496       1.34788284      -2.59630128
Hf       4.34238002       5.15545005       4.83590004      -4.35357908       3.15016796      -2.50112842
Hf       3.26931005       2.92879002       7.11770999      -0.64461650      -0.21169452       0.24802471
Hf      10.01699998       2.86129995       7.45502997       3.83087699       1.91876982       4.06648310
Hf       8.02866997       0.52461295       1.88773005      -0.98015953      -2.30055240       0.89278176
Hf       2.59080001       8.25659004       5.93196996       5.60979609       2.32695116       0.17924535
Hf      10.47969995       4.90044996      11.24270003       1.24554224       0.24446768      -0.44475654
O        2.49052002       9.35481997       4.18504999      -1.45235734       2.63023680      -0.66273697
O        7.30754005       0.80239004       7.13535001      -0.47475667       1.81858076      -1.01470926
O       10.21410001       2.77111996       9.37356000      -1.14619165      -0.90376037       1.43922907
O        6.40792998       5.31746998       0.52666797      -0.87895454      -2.44623987       0.42270436
O        6.62257998       2.21221003       2.31627997       0.71427928      -0.01906649       0.85714418
O        9.22767005      11.11410004      10.19040003       0.77730265       1.20378870      -0.04417111
O       10.85219999       6.21587996       4.92711995      -0.40561189       2.53083636      -2.64870937
O        4.57869001       4.22886004       3.07540997       0.31469811      -0.38696819      -0.38287520
O       10.09780003       0.01695117       1.49222001       2.41875494       1.67865873       0.62772517
O        0.87504297       0.09687703      10.95799997       2.33034799       1.45808948       1.15247202
O        9.94816003      10.12989996       5.41887996      -1.30886067      -0.03398418      -2.71005880
O        8.61997005       4.64404995       4.33522005      -0.03153069       1.27166691      -1.55184809
O        1.73337004      11.02739995       2.01603002      -0.47038667      -2.96246974      -0.41812157
O        4.84585995       9.06156995       1.19501999      -4.65080047       0.51508453       2.85099419
O        1.40752001       7.20117001       6.77814999      -2.92246720      -2.88080283       0.93469139
O        9.24761005       6.42328996       7.80584995      -1.44252497       0.62752087       0.01173946
O        4.91045000       3.83120996       7.77694996       0.82096283       5.34317917       1.02915138
O        0.84766202       2.88186006       0.09712302      -2.26446852       1.92471794      -1.06900916
O        8.38541004       1.84555998       0.63391699       3.34937254      -0.94047226      -3.06548571
O        1.97374995       3.03117997       8.79997004       2.62793699       2.22436211       1.12027782
O        2.80158003       4.94287001       6.36975995      -0.44165572      -0.49533957      -0.91719511
O        3.04176000       4.81541003       0.00457546       0.41753517      -0.03886948       0.64028608
O        8.94804005       7.15906001       3.14320998      -2.40047740       2.82644588      -1.42057604
O        1.46639001       9.85080002       6.70210003      -0.59744220       1.23198546      -0.90182731
O        0.25658501       0.58242604       8.61053997      -2.02186717      -1.18402025      -1.38035093
O        8.52115997       9.89036997       1.01348000      -2.50775600       0.12193513       0.68835495
O        3.80958996      10.73009996       8.91229004       0.79340152       0.41865807       0.97735449
O        2.60655998       1.82249003       4.67799994       0.47079546       2.37566858       0.20564415
O        2.77107995       0.94774001       7.34592006      -0.49062478       0.53442874      -2.14121419
O        0.57755398       2.60490005       6.90334999      -1.04839576       0.17400935      -3.39622869
O        0.20468803       5.04236004       9.23995001       0.94220134       1.18209972       3.39405413
O        3.73966004       7.30835999       4.49575002      -1.12564253      -3.32713100       0.50530584
O        6.15217003       2.69278997      11.01590003      -1.99679478       0.90534849       0.19523422
O        7.89043995       3.90740001       7.40478995       0.44958902      -2.33714220       0.38993544
O        7.24853998       7.86852997       0.29846600       3.32567383      -5.09800248       1.34781738
O        7.68262004       9.19079997       9.56565995      -1.26601088      -1.06984286      -0.42629937
O        4.94163002       1.75306998       7.98420003       1.34728554      -2.52492847      -0.48748080
O        4.03913998       0.18341103       3.43277003      -0.42825630      -1.68437954      -0.65329425
O        0.89647795       4.10908006       4.33456997      -0.01350217       0.29481051       0.39454529
O        9.46215004       1.53554002       6.28740005       0.35713988      -3.67802339      -2.22281327
O        7.83668002      10.37129997       3.78304000      -2.14664969       0.79816627       1.09066937
O        9.40439999       9.83544004       7.63883997       1.13624899       0.52939209       1.27773740
O       10.26990002       4.24203996       5.98128005       1.28823528      -1.00319312       3.20688692
O        0.78702105       1.52472997       2.66088998      -2.01729813       1.06860234       1.81268029
O        3.91852000       2.31261997       1.60802994      -1.48840764       0.30498361      -0.71701367
O        9.03544995       1.12412000       3.62021997       0.56903949       0.90911749       0.55852858
O        8.59848001       4.65597996      11.01419998       1.04124799      -0.32899082      -1.88684525
O        4.49722004       8.17489995       6.81717996      -0.41042283      -1.45485150       2.35965595
O        9.94187004       3.90247004       1.72890002      -1.31337711       1.90458039      -1.43328153
O        9.46881996       7.02381996      10.62260005       3.13423398       0.72789297       1.37024650
O        6.97763002       9.75951000       7.19636999      -0.11308460      -0.59790505      -0.48813357
O        8.17295995       7.60846004       5.85936001      -1.26987826      -0.94339229       0.82293749
O        5.83397001       5.56074000       5.75235002       3.05439299       0.63918991       3.05694012
O        4.57073998      10.49790000       5.75949996      -0.18805610       1.02518206      -1.67627000
O        6.22882995       0.04533296       9.24787998       0.41555757      -1.29562568       0.41138261
O        3.34658997       6.24660003       8.73138998      -1.03249328      -2.00823799       1.84463618
O        0.66510295       0.27017404       5.18626998      -0.73289695       0.31916724      -2.83227290
O        3.37767003       1.56797998      10.57639996      -2.38200544       0.69577282       2.59358177
O        4.50929003       3.25548005       5.54055002      -0.87477900       0.51347902      -0.73219520
O        6.42763995      11.18760003       0.55099797      -0.19384635       7.08995904       1.24697451
O       10.42400002       9.11205003       2.80670002       1.04032161       1.35260450      -0.17084018
O       10.69760004       6.42734004       1.35438999       0.85785206      -0.59581679      -1.63032765
O        5.99968996       1.86654994       5.12922997       5.74977335      -4.46434452      -1.59111742
O        6.41277002       6.34100006       8.90837002       2.60706182       1.33723707       0.99277205
96
Lattice="11.19963594 0.0 0.0 0.0 11.19963594 0.0 0.0 0.0 11.19963594" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2700.41238611 stress="-0.0266531118514746 -0.00780513300946552 0.006772074076690959 -0.00780513300946552 0.008687957943768794 0.018516560231160255 0.006772074076690959 0.018516560231160255 -0.017028048734338393" free_energy=-2700.41238611 pbc="T T T" config_type=wetmd 
Hf       4.15416000      10.19920001       8.09597995       1.09363425      -0.08286968      -0.12680698
Hf       7.32985004       2.67777998       0.86913296       2.58168493       1.83583177      -2.82182656
Hf       6.80196998       5.75129999      10.82069995       0.79435688       3.64850928       2.02201217
Hf       9.69811005       7.51931002       0.84112402      -0.23038234       3.82010733       0.60027251
Hf       9.19353005       5.25812996       2.55148997      -1.29409936      -2.33315324       4.52071404
Hf       7.10773998      10.99630005       8.55508002       2.76306324       2.90541343       2.47885750
Hf       0.30246801       5.26049006       5.42265003      -1.76360418       0.56571338       0.13887739
Hf       7.47701001       9.69378004       0.12501302      -1.75019655       0.94007592       0.74934890
Hf       5.05677999       2.20434001       9.90496004      -1.42530880      -0.99081692      -0.66720906
Hf       2.11185006       0.59718800       9.54078999      -5.55672474       3.12652735       2.19339912
Hf      10.06709997       0.86966103      10.29590002       3.44652963      -0.34770233      -0.84358030
Hf       5.72316998       2.95415004       3.40386996      -1.85130045       1.92261291      -1.34839246
Hf       7.72173997       8.21726999       7.51603995      -1.64736860      -2.39952262      -0.38587828
Hf       4.25837004       7.00912998       8.34999004      -0.58874585      -5.22135234       1.61944378
Hf       2.03093000       2.14224004       1.47773003      -2.73028491      -0.42960571       0.88864593
Hf       4.36936000       0.17058098       1.97743001      -1.38072352       3.39400364       1.90362732
Hf       4.49403995       5.24477999       1.83118998       1.07811356      -1.82994905       0.99774681
Hf       6.03533004       2.35634998       6.91519001       0.74554986       2.17713841      -0.53425050
Hf      10.96749997      10.14390002       6.06760996       0.61257870       4.13900972       1.25969599
Hf       7.86833996       0.70418495       4.95577999       1.10884520      -0.56188529      -3.43966222
Hf       0.22440296       2.39598000       4.63840997       1.24974413       0.15282332      -4.40280351
Hf       3.15438004       0.47154096       5.54762005      -2.42302214       0.14893784      -3.69452566
Hf       0.90221702       9.79800005       2.81036004       0.94537022       2.76778041       0.57184000
Hf       8.28739001       4.67613001       6.07171004      -3.08581433       4.08127700       0.64325017
Hf       2.01446004       4.64918996      10.19930003       0.61725352      -1.07686537       5.16177053
Hf       8.85344997       8.34279002       4.48009998       0.90530136      -1.33850459      -2.19109728
Hf       5.72091997       6.19150997       5.22702006      -1.53484825       1.97689589      -0.36264748
Hf       3.03433002       3.53977004       7.24638005      -3.90788750       1.41124638      -2.40148368
Hf      10.36610001       2.34317002       7.57850995       0.74483274      -3.82761049       1.84193758
Hf       9.57991995       0.09457768       2.17062003       0.69299209      -1.24001636       0.57824069
Hf       2.33375001       8.22748003       5.89838996      -0.88585136      -0.65676084       0.84224773
Hf      10.42379998       4.63732003      10.85949997      -1.39764479      -2.48293510       1.83980766
O        1.81226002       8.71675001       4.11196997       0.49684468      -1.68107734      -0.12617765
O        7.30298995       0.33572801       6.63904003      -1.36883238      -0.13711153       1.19404004
O       10.02929997       3.16568002       9.61814005       0.63191764      -1.69271203      -0.88868754
O        5.83269995       6.40868995       1.43258004       1.30643150      -0.17246410      -2.92269024
O        6.96507005       4.24455002       2.32523997      -0.44522060      -2.26692655      -1.13621048
O        8.70567995       0.79276399       9.01468004       0.35433261       0.46062181      -1.28567790
O        9.67650998       6.52356002       4.91796005       0.20368727      -0.23610157       0.79217564
O        4.52181000       5.64410995       3.70677005      -0.27237369      -0.29422499       1.48885940
O        0.13088802       0.66468395       2.38205998       1.90981593       0.31821568       1.66217491
O        0.68409605       0.87713096      11.13896718       1.64923039       0.08285095      -0.62302810
O       10.38030003       9.85836004       4.04148999       1.50318025      -0.79520895       0.38643585
O        7.22591999       5.84431005       4.14678000       2.88588409      -3.59212534       0.98037183
O        2.45942001      11.01710002       1.83087997      -0.49321185      -0.08469152      -0.50743967
O        5.46767996      10.20859998       1.28242999       3.96870324      -3.65615741      -2.31330798
O        1.18826995       6.66541999       6.22239005       0.14797332       2.94791436       0.60339531
O        8.16048996       6.17707005       7.45964004       0.18930262       0.08936236      -1.30447400
O        4.77920004       3.41621006       7.94918005       1.27670611       0.54060816       5.12286557
O        1.07068004       3.66233997       0.48276098      -1.62100667      -0.90323308       1.02991994
O        9.04944001       1.17335002       0.70148405      -2.80883625       1.98900018       0.33946248
O        1.40310002       3.18609998       8.23191004       0.61183614      -0.05271606       1.71704630
O        1.88949999       4.21975997       5.45789002       0.76066220      -1.38131515       2.26534046
O        3.15792002       5.54198999       0.63765799      -2.69150873      -0.32085304      -3.05303607
O        8.88308006       7.47116996       2.60175999      -0.39385116      -0.76287106      -1.77549421
O        1.16459000       9.45718000       7.20861006       0.34776487      -2.51914074      -1.36850923
O        0.38176501       0.63205504       8.52768996      -1.51201596       1.04250830       2.53649678
O        9.43877004       9.81685004      11.18753473      -0.73002112       2.15114227       1.60919320
O        3.98893995       0.53337695       9.83501003       1.55050730      -4.77439962      -0.76212852
O        4.21286995       1.89747995       6.33560997      -3.54481711       1.10487760      -1.74874575
O        2.80687001       0.44787703       7.66993001       0.40567203      -0.56460377       0.29157773
O        0.59627803       1.81360005       6.33951002       1.51764429       1.74561004      -0.26133970
O        0.56018305       5.81723997      10.07689999      -0.71160368       0.85699129      -0.35954318
O        3.76814002       6.79223996       6.40320997      -1.38892588       0.75713118      -0.84331463
O        5.35967997       2.91497998       0.34917004       1.19796012       0.97998538       3.85066361
O        7.91200006       2.92183001       6.92980005       1.90246804       0.51364613       0.18632999
O        7.56100996       7.87016001      11.16435081      -0.07930284      -2.07900912       3.24557511
O        7.84695000       9.15559005       9.48759004      -0.03569895       1.77422866      -5.38424641
O        5.66582000       1.10496997       8.32193003      -0.24455092      -1.77179675      -0.96836589
O        4.30183997      11.17927131       3.85244999      -0.02364803       0.72167505       1.92755800
O       10.91800004       4.53664997       3.72892002      -1.79494080      -2.09632154      -0.73484238
O        9.91565995       0.50017798       6.81524995      -1.03867369       0.33022663      -2.07731431
O        8.24838000      10.38140006       3.14326003      -3.09513052      -0.00012394       2.51970329
O        9.08956999       9.41348003       6.27424000      -1.77237761      -3.03780146       1.01613425
O       10.01449998       3.79787998       6.19410996       3.10764351       1.14058170      -0.40477214
O        1.91668005       2.57888999       3.60818996      -2.51462576      -1.95249368      -0.99683124
O        3.94779002       2.59371999       2.44230999       2.03437733       0.07664780      -0.46269847
O        9.40330001       1.63084999       4.23499002       0.27711652       0.29087690      -0.77022171
O        7.07156997       3.98629000      10.31379995       1.32729017      -3.06858185       0.83143799
O        3.54372004       8.62478006       9.11728001       0.04413340       2.39374998      -1.00326627
O        9.39519002       3.71382996       1.16046999      -2.23057885       0.22017622       1.29426147
O        8.95693998       6.00661999      10.99729996       0.08623177      -1.39682483      -0.94269785
O        6.17573002       9.44598003       7.86738004      -2.85748066       2.81575721      -0.85590481
O        7.13265995       7.93724000       5.01560005      -1.92666756       1.35729119       2.94233018
O        5.73563002       7.41990004       7.40212006       4.56511296      -1.01725848      -2.17465304
O        3.55257996       9.93602996       6.13738000       2.55555840      -2.81557443       2.06581874
O        6.52724000       0.64988105      10.49049997       0.82818163      -0.16966681       0.56321306
O        3.01358997       5.06149000       8.78808004       3.94934140       2.29550459      -5.61337801
O        1.29806995      11.05120000       5.03703996      -0.00277707       0.98870369      -1.20586896
O        2.99907995       2.17318005      10.87040002      -0.11762834       1.65006277      -0.67003833
O        5.94935995       4.44458000       6.00786999       1.35149560      -0.28675040      -0.01198001
O        6.72126003       1.69033003       2.38122000      -0.60606894      -2.14157526       1.37718098
O       10.91080002       8.96619995       1.54174995       1.98366275      -0.17408368       1.12683230
O       10.66609996       5.86772995       1.72100001       1.72029153       2.72262401      -3.78437228
O        6.09327001       2.03795004       5.00636998       3.61562704      -2.37003382      -2.18861655
O        5.54450006       5.90526004       9.51632002      -1.86825567       1.71290379      -1.06809275
96
Lattice="11.08281788 0.0 0.0 0.0 11.08281788 0.0 0.0 0.0 11.08281788" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.03001347 stress="0.050436832194973955 -0.011911061566028313 -0.008620921196006008 -0.011911061566028313 0.04725423187875293 0.035015721414027014 -0.008620921196006008 0.035015721414027014 0.022871306898550898" free_energy=-2702.03001347 pbc="T T T" config_type=wetmd 
Hf       4.22044998       9.79738002       7.60523998       2.94497558       3.80919929       3.46788579
Hf       8.22077004       1.86841004       0.20915305      -1.65225592      -0.29858529       2.52568335
Hf       7.06609004       5.27895994       0.30671998       3.59750043      -0.08682528      -0.96916081
Hf      10.30130001       7.19553004       0.80611596       1.21387240      -1.85451740       1.23359439
Hf       8.64845998       5.48115000       3.65438996      -1.25601755       0.18610844      -3.56639120
Hf       8.07131004       0.46565302       7.01548999      -1.32137449       0.11557765       1.23406039
Hf      10.40959998       6.38848002       6.50331995       3.88443176      -3.48816005      -2.29494421
Hf       7.74828004       9.09255004       0.48169905       2.75199994      -1.45458501      -0.15921345
Hf       5.27732999       1.49533003      10.37469996      -0.88579656      -1.02545453      -1.48354265
Hf       2.41756001       1.33073999       9.02592003       0.00787162      -2.07904991      -0.27990059
Hf      10.77030004       9.94439005      10.17569999      -0.41065062      -1.36988372      -0.54511033
Hf       4.86233000       3.47491004       2.04630999      -0.28873922       3.05787725       2.44300084
Hf       8.01039001       8.53193999       8.04364999       1.57006140       1.75514055       1.43065790
Hf       4.38843004       6.41455999       8.71176004      -0.56243705      -2.97634689       2.32711263
Hf       1.96234003       1.21465999       1.51905003      -0.11851745       0.52213306      -1.33728451
Hf       5.66138000       0.08803847       2.34293995       1.29858346      -0.25668333       1.24732568
Hf       2.98610003       6.74554004       1.94756995       2.21605583      -1.69133981      -0.91089741
Hf       5.40869995       2.33103002       6.97470999      -2.88482192      -1.75607504      -0.22183614
Hf       0.11858216      10.25409995       6.49129000      -1.95017949       3.99361139      -1.39574008
Hf       7.73002996       2.09540998       4.16072002       1.29549228       2.28149511      -4.55787963
Hf       0.22663598       2.88186004       3.99621997       1.86449700       4.80113687      -3.88113883
Hf       3.11968999       0.86605494       5.02461005      -1.79425205       2.49600101      -2.38017972
Hf       1.48572998       9.34786004       3.15053004       0.59163572       0.78591765      -2.75275446
Hf       7.14226003       5.05226999       6.99710005      -0.99559573       2.52606552      -2.24624347
Hf       2.65581998       4.49915005      10.40000004       0.02166990       0.74146008       0.90491429
Hf       7.97171995       9.17007003       4.41225998       0.69494595      -1.88675967      -0.02596597
Hf       5.03537002       6.87783995       4.23596005       2.87815347      -3.22689138      -1.11690862
Hf       2.13923997       4.01218001       6.66358005       2.29472906       2.16307128      -0.71868207
Hf      10.55849996       2.70011002       7.95250002      -6.92856435       0.74846434       0.02036007
Hf       9.76982004      10.96109995       2.37542003       0.47489871       1.20959926       4.60190373
Hf       2.63458996       7.73324996       6.08504997      -1.83514320      -4.17539574      -3.15499674
Hf      10.22260003       3.82142997       0.66231496       2.52903219       4.66218824       3.30302346
O        2.16582998       7.56836002       3.70477001       3.14167731       0.69362555       2.63858318
O        7.07250998       1.83407004       6.00945995       0.22116143      -1.45460325      -0.42754432
O        9.95909994       2.64890995      10.28529997      -0.78644597      -2.55730495      -1.82895194
O        4.74412997       7.57381000       2.19777000      -3.15119528      -1.63379351       1.52720015
O        7.08796996       5.71138002       2.11603001      -0.64397790       0.12288836       3.70039649
O       10.01609998       9.78389001       8.17708002       1.33857929      -0.08806211       0.72380551
O        8.98175001       7.40929997       4.11321995       0.24795072      -0.84242390       1.22212554
O        4.19923004       4.97837996       3.42139998       0.18973254       0.47284856      -3.02295576
O        0.52906402      10.71330000       1.72297000       1.07548378       1.39339832       0.52750556
O        1.31412995       0.07627882       9.99036003      -2.46330976      -0.69499281       1.66608993
O       10.11429996      10.15610002       4.13461001       2.00680979      -1.51799450      -1.21472654
O        6.52297001       5.69151995       4.94220996       1.65530320       1.15465813       1.88131188
O        3.03724003      10.08099997       2.08390003      -1.63447110       0.46101421       1.19544158
O        6.47106995       9.50176004       1.69494998      -2.56242417       0.32593538       3.96364434
O        1.47258000       6.04910995       6.37633003      -1.83989098      -0.22223202       1.31817034
O        8.76827998       6.79774997       7.70985003       1.75055094      -1.80914050      -2.25373970
O        3.85249999       2.69384003       9.24154002       2.89037984      -1.33121565       0.13500522
O        0.61133100       2.61760997       1.68642995      -5.08503673       0.51558456       1.01927434
O        9.44011995       0.48058213       0.54518210      -0.23054917      -0.35284982      -3.18366700
O        1.30267996       2.98102000       8.50072003       1.54263064       0.40511708      -1.48364744
O       10.93009997       4.93199005       4.53493004      -1.70749541      -0.63548855      -0.46635499
O        3.39914003       6.65385000      10.30460003      -0.53269486       0.12286053       0.96452304
O        9.78046997       9.20959003       1.42287999      -3.26003421      -1.97788878      -1.53645733
O        0.80719299       8.59726999       6.39152003       0.48086368      -5.17696467      -0.32992963
O        1.61351997      11.05541838       7.43666001       0.06227011       0.75039977       0.43368424
O        0.14158211       8.03299996      10.32859998      -0.84537137       2.19035443      -0.06901943
O        3.97741997      11.00909996       9.56588999       0.74645037       1.74740464      -1.07375545
O        3.81619999       2.86276999       5.87402004      -2.68053036       1.86399908      -0.15596635
O        3.87164001       0.83150803       6.72835003       2.91054435      -2.99386556       5.05408283
O        1.44563002       2.54312002       5.39630005      -0.51907856      -0.18047501       3.83003336
O        1.07146999       5.16490002       0.13266100      -2.62016984      -0.01380415       0.26865867
O        3.78769997       6.00973003       5.41010005      -1.00062670       3.85790284       3.01345490
O        3.82347996       4.87598004       0.94424201      -0.61489688      -0.54662459       0.10684265
O        8.66377000       3.15134995       8.00015004      -0.45842992       0.30399235      -0.77211606
O        8.19106998       7.24620002       0.13953999      -0.54213479       0.94718778       1.16524826
O        8.62979995       9.34730002       9.92594004      -0.16704086       0.88940063      -3.55319881
O        6.55583999       1.47971002       8.33361995       0.03761060      -1.48856506       2.65676517
O        4.66908001       0.48969098       3.99744994       0.95148892      -0.44161675      -0.44514124
O        8.24599997       3.96400998       4.76029005       0.68134235      -1.09079816       2.21248152
O        9.91821000       0.89567499       6.97496002       0.75919763       2.08992492       0.25743040
O        7.76042005      11.03969996       4.01893000      -1.17807878       0.32291678       1.64271475
O        8.89476995       9.65332001       6.05770999      -2.44054652      -0.17607438       4.09738885
O       10.54560001       4.52183004       7.00317000       0.79122594       0.42950694       1.08975477
O        2.16498004       2.18298995       3.15023003       2.74351551      -1.82933662       1.89595762
O        4.60902998       1.40085998       1.35441000      -1.57140842       1.53392226      -1.91463546
O        9.96903004       1.67644001       4.08067005      -2.86135680      -1.98583999      -0.34157442
O        6.06984002       3.39619998       0.16612501       0.59779091      -3.16859069       0.76025910
O        3.50291001       7.99716998       7.80731998      -0.01824710       0.06320034       2.20596789
O        8.70415003       3.32443995       2.19050000       1.26894484      -2.19304053      -3.50359098
O        8.88237005       4.94962005      10.63820005       0.05011955      -1.60815938       0.09275699
O        6.48685997       9.70293003       7.87384005      -1.38287341       0.86068584      -1.01486980
O        6.24915004       8.56140998       4.92796998      -0.56459854      -0.73546240      -0.47185516
O        6.09648001       6.72483999       7.84301995       3.72729554       0.42535747      -2.55635720
O        3.69438996       9.38216003       5.94054998      -0.26462537       0.84094919      -3.92315409
O        6.63362995       0.13108214      11.00650004       0.42721765       2.69761452      -0.71044680
O        3.00388995       4.89787005       8.38003003       0.56925587       0.47991530      -1.35688230
O        1.66456998      10.67320003       4.59657001      -0.75349863      -0.30892517       1.05495132
O        2.11029997       2.71021002      11.08239995       1.95573926      -3.61194082      -0.80850553
O        5.48960995       4.16996996       6.90233996       1.98712304       2.44139996       1.97876394
O        7.50068002       1.13282003       2.25675996      -0.26192188       0.14983040      -3.50685876
O        0.76460095       7.50539997       2.01279998      -0.26227575       1.01613399      -2.03868665
O        9.63668005       5.47243004       1.87348996       2.48373822       2.30548907      -0.07690724
O        6.12815005       2.96475996       3.44990998      -0.82000012      -0.65376865      -0.60000856
O        5.93697000       5.72108004      10.02619998      -2.81281877       1.21792981      -2.39952105
96
Lattice="10.98619674 0.0 0.0 0.0 10.98619674 0.0 0.0 0.0 10.98619674" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.23756822 stress="0.03241728474608884 0.002263202035858842 0.012916962843750917 0.002263202035858842 0.01576889012235423 -0.007097469581301233 0.012916962843750917 -0.007097469581301233 0.019191318073688374" free_energy=-2699.23756822 pbc="T T T" config_type=wetmd 
Hf       3.90607996       9.36548004       7.49619998       4.08678989       3.20519128       4.09938254
Hf       7.80187003       2.17443003       0.82351795      -3.69443310      -3.38819371       3.81805865
Hf       8.02951995       5.62291995       0.24831002      -3.05213914       0.47255271       2.71649400
Hf       0.16431296       6.71159997       0.02960330       1.78074259       7.04936215       1.76331338
Hf       9.01106006       5.44908997       3.07427996       6.71907480       0.71206994       1.58856529
Hf       7.00740002       0.70365997       7.18583003      -1.14412986      -0.59611641       1.20898432
Hf      10.78959996       6.98170001       6.45835001       5.33259241      -0.86809104      -7.02928107
Hf       6.99698006       9.27485996       0.66983402       3.97944523       2.39701259      -1.09152914
Hf       5.12251000       0.94059598      10.53259997      -6.22152753      -1.69117021      -6.91571395
Hf       2.29003997       0.81509296       8.81612999       2.02241163      -0.23529603       0.76051329
Hf      10.47249998      10.61080005      10.35929996       0.64077310      -3.04915187      -0.33604044
Hf       3.76520000       2.93399996       2.15339003       3.24214249       0.23852838       1.25274332
Hf       8.31857997       8.04615998       8.46674004      -1.85019749       2.62520766      -1.08412197
Hf       5.41336000       6.79975003       9.87630995      -5.09882925      -2.37286632      -0.88121880
Hf       1.71796003       0.52134601       1.96211002      -1.29852199       5.89986686      -1.89850324
Hf       4.71072999      10.86100002       2.98995002      -0.36731777       0.79506303       2.91959730
Hf       2.83117004       5.85300002       1.33832003       1.87186813       0.88842138       2.75778618
Hf       5.67294999       4.04990004       8.26260003       1.79295838      -4.94346974       0.52674700
Hf       0.27811898      10.47830003       6.55325998       2.43853842       2.88645168      -0.89744558
Hf       7.18525996       3.25906998       3.97253997       0.21911038      -3.95926675      -1.28468021
Hf       0.59665002       3.40546995       3.48860998      -2.26608082      -1.02038894       1.78242051
Hf       3.30270002       1.47037005       5.44067004      -2.79304974      -0.33450512       2.45534286
Hf       1.23243001       9.04673004       3.24217003      -1.46381656      -5.97646486       3.69311872
Hf       7.06996004       6.16650005       6.03917003      -2.92039943      -2.67656816       0.38002102
Hf       2.77416002       3.86209002       9.68742998      -0.26135555       0.35476621      -2.45138142
Hf       8.29566002       8.71183001       4.94834000      -0.25197610       3.54036317      -2.48484319
Hf       5.83822996       6.69454006       2.87901998      -4.86703156      -3.18703176      -1.08634789
Hf       1.33735995       4.10076998       6.54422999       1.08776930      -1.63351422      -0.44774515
Hf       9.11941999       3.27313001       8.45920000      -0.58612746      -0.86288651      -1.68698338
Hf       9.55239996       0.37854699       3.00223995       1.07616185      -0.34941726      -2.17083151
Hf       3.47758005       6.55134004       5.63267998      -2.06698398      -4.22439403      -1.34428132
Hf      10.83449999       3.53432003       0.20509296      -0.08182261      -2.19273421       4.85655959
O        3.87445004       7.21852001       2.79027996      -0.44640406      -0.75069917       0.29002072
O        7.05856999       2.40620000       5.61719999      -0.88635410      -0.53619132       1.99507208
O        8.85817999       2.93004998      10.49500004       4.97376789       2.06321757      -4.41964443
O        6.57981000       7.30685002       1.00249001      -2.35272181      -2.26695662      -1.02360258
O        7.82997997       3.91004004       1.73440000       0.99563561       3.32181424      -0.24056337
O        0.13362896      10.97850003       8.48885998       1.09993093       0.25717647       2.69591334
O        9.30878006       6.66835995       4.92795995      -1.89869382       1.12640231       1.23383180
O        4.84864005       4.80895000       2.25022995      -1.66716211       0.08790727      -0.08385844
O        0.21019901      10.15520005       2.12785998       0.27067784       2.56299786      -2.04881716
O        1.18182001       0.57223704      10.97470001       0.71222623      -1.64688455      -1.46107027
O        9.60837002       9.26315999       3.48930002      -2.34719363       1.42356614       3.10972896
O        7.34947998       5.34365995       3.87801001      -4.59499279       0.19754743       2.64738196
O        2.78961002      10.08249999       2.69545996       1.11724222      -2.13063416      -0.98187460
O        6.08759004       9.88168001       2.10426998      -1.60209019       0.22321516       0.75452378
O        1.86536996       5.98926995       6.89722001      -0.04205097       0.33303340      -0.28169386
O        9.41768996       6.78713996       7.59234996      -2.97895408      -2.79076928       3.56073602
O        3.50418005       2.11142001       9.67699002      -1.00232715       0.87889457       0.52900325
O        1.50541997       2.98616000       1.81016004       0.41003290      -0.90191271      -0.84849909
O        8.35317001      10.56420000       1.16800003       3.81908513       0.79304143       0.81192215
O        1.25150996       1.40092004       6.00971999       1.11491904       1.88826604       1.78744541
O        0.42557604       4.77514997       4.88941005       1.26120709       1.27211064       2.20091416
O        3.88016001       6.45696004       0.04270324       1.52300080       2.81730343      -0.03133265
O        8.85288003       6.99672001       1.89328996      -0.25883099      -2.31534817      -1.09301651
O        1.00234005       7.60498002       4.92584005       1.05540558       0.50374087      -0.58297759
O        2.30451000      10.56020004       7.21639000      -0.24323113      -3.63843112      -0.34268456
O        0.20345195       8.61427005      10.29610000      -1.15076063       0.57043713      -0.28200185
O        3.80453004      10.64969997       9.42570000      -2.92087804      -1.41585122      -1.16793468
O        3.05282996       3.42834003       7.55297005      -1.96570960       2.79411099      -0.08628549
O        4.05340002       1.36815997       7.30456006      -0.57956378      -1.87894329      -3.36237599
O        2.51350998       3.27762996       4.42009005       0.35341304       0.65496703       0.80176020
O        1.54446997       5.48972000      10.54629997      -0.70812504      -0.52198050       0.30300853
O        5.15142996       5.80872005       4.96951996       1.93099572       1.47251650      -0.99862465
O        3.13057004       4.01225002       0.56688797       0.94725913       0.17454298       1.38270186
O        7.46955999       4.56574999       7.24417003       2.49566934      -0.00263392       0.13650245
O        7.40376003       6.90996004       9.80658001       0.40085143       3.31297236      -2.04940065
O        8.73643997       9.54665000       9.45862003       1.26689310       1.04745754       1.33275295
O        5.95969006       1.78884001       8.76557997       2.36518173       2.69319985      -1.59736874
O        4.69625996      10.49179998       4.86519998      -1.08511768       1.76711038      -0.14388763
O        9.44618003       3.60332004       4.27855004      -1.96215481       0.47946808      -2.58690081
O        9.05129997       1.24560005       8.09563005      -2.07247919       3.96964220      -0.75774728
O        7.51360002      10.76280001       5.47211001       2.33700756      -2.46758243       0.08626297
O       10.04219998       8.90101001       6.61069999      -0.58397143      -0.03042575      -0.52243165
O       10.91850002       4.24692001       7.89755002      -3.04387868      -1.26655982      -0.36407619
O        3.36838001       1.26601998       3.39937998      -2.38055766       1.15246456      -0.23293700
O        3.74975001       1.21017000       1.01598996      -1.54763861      -1.45496061       2.43003306
O        0.37771500       1.45374002       3.69260003      -1.76696600      -1.34879376      -2.11499768
O        5.83667003       2.26277003       0.43595997       5.08758081       6.21760772       3.93501739
O        4.13685996       7.62108996       8.68309001       1.21875889       2.05325295      -0.42788696
O       10.30060006       1.57578997       1.26901998      -1.59818649       0.92940555      -1.08693603
O        9.67838000       5.73426000      10.42659998       0.31571101      -3.23823153      -2.03741482
O        6.10029997      10.17680001       8.24772999      -0.41523270      -0.24971786      -3.29501675
O        6.69318996       8.11513000       3.63384003       3.48545590       1.53136321       4.54045135
O        7.14884006       8.30452006       6.75355999       1.24929675      -4.23264776      -0.77008284
O        3.86173000       8.20577997       5.99319005       0.76750134       3.03776848       0.06743996
O        6.54655005      10.84779999      10.62999996       2.59446105      -3.47835618       0.24686659
O        4.56252005       4.78613002       9.58273999       0.78597550       1.43525668       0.06915085
O        1.03032003      10.25010003       4.82877997       0.10847164      -1.37998945      -1.39916952
O        0.85443102       2.95627997       9.77983005       0.62370197      -0.81411678      -0.74059200
O        5.31339001       5.54781996       7.22727996      -0.08666325       3.56992146      -0.90339857
O        8.00873000       1.64343000       2.77237004       0.67811182      -0.53547799       1.00931634
O        0.83732298       7.53813000       1.61849002       2.36836731      -1.33289970       1.79700232
O       10.63960003       4.84987995       1.96142997       0.87577262      -1.34219593      -1.49696258
O        5.55640995       2.33800999       3.07878001      -0.24469571      -0.07471990       0.81565409
O        7.19871003       4.62063999       9.89252997      -2.18062150      -2.07311886      -2.19504877
96
Lattice="10.8105213 0.0 0.0 0.0 10.8105213 0.0 0.0 0.0 10.8105213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2712.5596583 stress="0.011324912612281206 0.005250190753501227 0.006580912262179478 0.005250190753501227 0.015898094323259768 -0.012359248339370101 0.006580912262179478 -0.012359248339370101 -0.00422027983195996" free_energy=-2712.5596583 pbc="T T T" config_type=wetmd 
Hf       4.31906995       9.30770003       6.15432999      -0.40248703       1.60085544      10.31245001
Hf       7.80312000       2.05728999       0.29256298       3.02001188       5.02757614      -1.12909864
Hf       7.54101999       5.50894004      10.69730001       3.50796256       1.35446703      -0.84587503
Hf       0.02877869       7.99039001       0.71516798      -0.14804754      -0.93340930       0.70324065
Hf       9.07111999       5.59350999       3.22104001       0.97724056      -1.94518006       1.57454002
Hf       6.72438003       0.44814703       7.98038001      -0.07514142      -1.01470063      -1.35186412
Hf       0.21947866       6.46130004       6.06970999      -2.51346912      -2.78609920       1.29037015
Hf       7.01319997       8.77450004       0.83606302      -0.75439600       0.62377574      -1.33548764
Hf       4.89765003       0.65691300      10.53940002       0.06684721      -1.92565771       2.89300930
Hf       2.41812000       0.80035803       8.71687002      -0.51803220      -2.98090985       0.83724171
Hf      10.07390005       0.18427874       9.26024001      -5.97963203       0.95618545       2.98796227
Hf       5.71365996       3.14366003       2.09299000      -2.52624900       3.47591672       2.17319635
Hf       8.54723002       8.14952002       8.13672999       1.21263986       1.80298313       2.25511893
Hf       3.31696004       8.18634001      10.00409998       0.99358892       1.75247921      -0.98313790
Hf       1.63263001       0.77503903       1.50822004       5.16781638      -3.37041062       5.46017550
Hf       4.62906003       0.02767872       3.09029000      -1.36369163      -1.37721746      -5.93537119
Hf       2.88112003       5.84537005       1.39132998      -0.75860199       0.35022515      -1.45513538
Hf       4.49501000       4.10886002       9.80323995      -2.83992818       0.50900256      -2.44639847
Hf       0.36577874       0.17017869       5.98556997      -2.17878100      -0.34914714      -0.96735474
Hf       8.13927997       2.25799002       5.29835000      -0.67722573       2.92007376       2.09174501
Hf       0.46421600       3.28932002       4.32917995      -1.83871682       1.92577988      -3.30731770
Hf       4.79878003       2.01933003       5.14576998       1.27935161       1.98181505       0.53602553
Hf       1.79343997       8.69362005       3.57102004      -1.04048373       1.00569127      -0.28854904
Hf       7.05902998       5.63741000       5.79126004       3.11151737       0.49704332       4.61104500
Hf       1.07129996       5.73263005       8.97790000      -1.03342801      -3.34755794       1.44063867
Hf       8.33795000       9.39511002       4.94332005       2.78691829       0.12445890       0.09672206
Hf       5.65442998       7.27109998       3.31077004      -1.22612381       0.80190492       0.41893258
Hf       2.41123997       3.07122997       6.93848997      -1.47635085       3.72043033      -3.02110840
Hf       9.16943995       3.46584999       8.21286006      -0.40269395      -1.46979385      -2.17079996
Hf       9.70354997      10.52549996       2.61876003       1.02965912       1.67286498       1.49948590
Hf       3.28257998       5.76802996       5.22612004       0.00993707       0.21692557      -0.67841503
Hf       0.33351604       3.00254997       0.39180605      -0.32872989       6.52992811      -3.08678153
O        3.71897997       6.66571003       3.27380000       0.49586546      -2.15502483       1.52741654
O        6.09560000       1.67902995       6.57611005       1.06100026       0.30027038      -1.23658985
O        9.28072000       1.94030004       9.73160003       2.66068980      -2.46472397      -0.18332909
O        6.49141005       7.10334999       1.33397001       0.22537504      -1.99072367       1.49937916
O        7.34041001       4.25535004       1.23028997      -2.68313819      -2.98055146       3.60753947
O        0.54470001       0.24377866       8.02523005       5.63191887      -0.21738756      -4.28258940
O        8.99969996       6.39360997       5.29024005       1.66536613       0.89931407      -1.33363296
O        4.12094002       4.54543006       1.98482003       2.60797083      -0.85237451       0.45220566
O        0.55254304       9.62282003       1.86921005       0.59550785       0.68680362      -1.01157949
O        0.86442799       1.10560001      10.61200002      -0.89906668      -0.07203994      -1.13708655
O        8.91554999       8.81697004       2.36872002      -3.92174313       0.60544083      -2.29208510
O        6.96797004       5.49181995       3.88019998      -0.36429683       1.89070906      -2.86881937
O        2.74177998      10.49130001       3.17174998      -0.91371971      -2.01629987       1.31499888
O        5.60095995       9.25036005       2.45871999       2.68951453      -1.56332486       0.66310648
O        2.09615003       5.90183005       7.39991004       0.20349088       0.77338703      -2.75574375
O        8.05306996       7.53184002       9.93513999      -0.03232737       0.23343118       2.22261268
O        4.45299999       2.79598004       0.50637866      -0.57122599      -0.74107718      -4.17748253
O        1.44880996       2.82719996       2.06532004      -0.31152496      -2.85954966       0.29338468
O        8.74206005       0.75414002       1.24248002       1.61361085      -3.11821595       1.10732321
O       10.67928027       2.16266997       5.84979999       2.27948902       0.86029518      -1.51733207
O        1.57638005       4.50955999       5.59527005      -0.99863614      -0.64346415      -2.06916560
O        3.94696003       7.53733004       0.95589505      -0.99068143      -1.43346968      -2.64844741
O        9.21377995       6.54738001       1.57722003       1.40997348       0.15612839      -2.31911892
O        1.41636002       7.05751997       4.51138005       0.91496151      -1.50348706       3.46591154
O        1.45268996       9.59339000       5.42647997       2.83183691      -0.68808576       0.40764239
O       10.35710004       9.35258997      10.10559996       0.37255179      -2.51875094       2.63471779
O        2.46447000      10.11820006      10.29290003       0.37335616      -1.29832759      -2.77857033
O        2.89008001       1.19754004       6.77539996      -0.52851032      -1.52680000      -1.05664295
O        4.52245002       0.15299201       8.71832998      -0.76921646       2.11718941      -0.78201455
O        3.68574000       3.61051001       5.19637997       0.06747187       0.36328791      -0.04270027
O        1.31233999       7.19057003      10.10869999       0.06156287       4.39439332       2.25541332
O        5.16813997       5.76320998       5.74818001      -2.52524540       0.55448496      -0.20263260
O        1.34034000       4.81102997       0.37366902       0.24158004      -0.05405047       0.08823696
O        7.75060000       3.97520997       6.82094998      -1.14512593       0.61994016      -2.02487625
O        5.90345001       5.30549002       9.92576002      -1.63007923       0.51878499      -0.99580751
O        8.10530996      10.25439998       9.05897999       0.63259962      -1.30909992      -0.79229964
O        6.59542997       1.57933997       9.60610999      -1.98121184      -0.80221270       0.07400941
O        4.66536998      10.73630004       4.95982998       0.75453973       3.99773872       0.46913007
O        8.97057998       3.63519000       4.11236998       2.11435799      -0.88529647       0.44358607
O        8.88231997       1.48392004       7.16364005      -2.58175232       1.00359018       0.90573305
O        9.48636995      10.03709996       6.45993003      -1.69074827      -2.44773076       0.90497128
O       10.46190004       7.50077999       7.96187997      -0.02154368      -1.90177517      -2.07117439
O       10.25660003       4.71714005       6.97408004       1.51956040       2.08572610      -0.41611191
O        4.48866995       1.97312002       3.10911003      -1.80955762      -0.74993532       1.60162559
O        3.65427003       0.15958405       1.20913000       0.13102709       2.90811995      -0.32185417
O        0.55507876       0.79663499       3.50670998      -1.60549859       1.01909784      -0.33789862
O        6.13189006       1.39276000       1.29687997       1.68104897      -1.74899824       0.65744544
O        3.70627999       8.35339002       7.86377005      -0.86841924       0.41145194       1.79067861
O        9.55494001       3.32558997       1.14417995      -1.79048386      -0.46079343       1.61133140
O       10.47520001       4.25169998       9.39497002       1.96257668       1.24981760       1.45785770
O        6.06158005       9.59179999       7.02230999       2.40258197       1.36081539       0.32814605
O        6.80154001       8.23587998       4.91114004      -0.39106544      -1.63737826      -2.13956345
O        7.31931004       6.97185999       7.55759004      -0.68796278      -2.09393743      -2.66984460
O        4.13624999       8.20803002       4.85745997      -0.78366303      -4.88635148      -5.25291625
O        5.26738002       9.27285005      10.76180001       2.28708271       1.88674871      -1.44641768
O        3.17248001       5.59864996       9.75423997       1.34177179      -0.66059792       0.79836179
O       10.19970004       9.04677005       4.23635995      -0.82366616       0.93978865       0.46349784
O        1.64375998       2.60081997       8.57036000      -0.76598218      -0.68841019       2.95848934
O        3.95291003       3.38775003       7.83705001       3.52184889       1.41569979       3.65227202
O        8.51284002       0.65454096       4.34296002      -0.06475098      -3.93648361      -1.67012185
O        1.74384995       7.39110995       1.90928995      -4.04842881       2.07566011       0.39035216
O        0.19377870       5.19333000       3.45368005      -1.36839769      -1.75874979       0.85739984
O        6.45016996       2.73073000       4.07471001       0.50351482      -0.39602117       1.66118517
O        8.01383998       3.68010999       9.75614997      -2.36921551       4.38308660       0.08928265
96
Lattice="10.70918186 0.0 0.0 0.0 10.70918186 0.0 0.0 0.0 10.70918186" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.42404804 stress="-0.016375648014948244 0.0038091737207803355 -0.007988998855574863 0.0038091737207803355 -0.0034172502325406544 0.0022369567583693955 -0.007988998855574863 0.0022369567583693955 -0.002665477790998859" free_energy=-2713.42404804 pbc="T T T" config_type=wetmd 
Hf       5.17541004       8.85131005       6.24904996       0.00192212      -2.58790503      -0.35733200
Hf       8.58338002       2.74010000       0.16101598       1.07050834       0.87344888      -2.65905487
Hf       6.94512997       5.74207001      10.16990002      -2.36383284       3.54220047       1.73353307
Hf      10.53299997       7.55725995       1.70745000      -2.00189331       3.24896752      -1.49862814
Hf       8.39149001       4.80828001       2.52570999       1.11061928       1.18765007      -0.09242974
Hf       7.13455998       0.41344296       7.72810000      -1.39285774       0.02796388       1.53219014
Hf      10.14110003       6.44852004       5.09541995       2.63715230       3.96868251       6.06448801
Hf       7.64790000       8.91130995       0.19168600       3.79916069      -6.33112890       2.25974348
Hf       5.45407002       1.27083998       0.10951809      -0.98733297       0.19740380      -1.56796837
Hf       3.18193000       0.31223005       8.83856002      -1.11376309       0.07731631      -0.41571927
Hf      10.03799995       0.10531816      10.04569996       6.53330005       1.58896800      -0.38225190
Hf       4.95023000       3.37977999       2.62340997       0.43464447      -1.33514738      -0.12602547
Hf       8.63465002       8.49080996       7.60247005      -0.10085015      -5.23073439       2.09489081
Hf       3.10496996       7.85215998      10.65779996      -1.99498531       4.64142184       0.27392856
Hf       2.18948998       0.21231810       1.98518996      -3.34186644       0.86921876       1.43377520
Hf       5.22592996       0.22131809       3.06591004      -3.61567200      -2.86842213       2.07999674
Hf       2.67397005       5.70699005       2.26391001       0.51725821       1.60721001      -1.97069006
Hf       3.76171000       4.23606004       9.29871996      -6.63120041      -0.58715962       1.49400465
Hf       1.10977003      10.51579995       6.97564996      -0.66251579       1.67477001      -1.57065054
Hf       7.74548004       2.14282997       4.80685001      -0.09543551       0.17633872       1.23168244
Hf       0.48298003       3.20606003       3.33970002      -0.82452741       2.11079442       1.44673363
Hf       4.32677999       2.16712996       6.18038001       1.97284071      -1.19978288       0.69368844
Hf       2.01836004       8.63381995       4.48256003       3.69223961       2.29164328      -3.09154273
Hf       6.52036002       5.47657001       5.17816005      -1.10143837       0.96807302       3.16799137
Hf       0.90718401       6.38977001       8.79020003      -2.22602539      -2.20900842      -0.20260574
Hf       8.23575998       9.00415995       4.35313999       0.24839066       0.86780359      -0.13079307
Hf       5.67272999       7.69313002       2.60765001      -0.61004686      -8.27095997       3.91610261
Hf       1.09145004       3.48422996       7.12013996       0.11838803      -0.72578968       2.04480470
Hf       8.38106002       3.48673002       7.73984004       4.39910700       0.28287209       0.47265713
Hf       9.71489001       0.54649105       2.43775002       2.50691379      -0.35523035       0.12746596
Hf       2.95952000       5.57439003       5.27176997       0.97016351       0.85953859       3.72230013
Hf       1.72087000       3.04339002       0.75076698      -1.87036096       0.59075014      -5.08434545
O        3.84347996       4.90068997       3.57408000       1.39781924      -6.02071370      -1.87869973
O        6.35909998       1.95871000       6.40274000      -2.45331055       0.21984989       0.54233479
O        9.73249002       2.44992004       9.27091004      -2.11527991       0.44208318      -1.13030860
O        6.40205997       7.06557004       0.84076598       1.20311906       1.03248457      -0.36010114
O        7.33250003       3.94910002       1.19031004      -1.07678457       0.89135206      -1.87350753
O        1.16450005      10.49249998       8.94149999      -0.33250061      -0.22619216      -0.28231853
O       10.01040003       8.14406004       4.06487998      -0.38139089      -2.79675621       0.13950452
O        3.15392003       4.64868000       0.49946703      -1.16201554       1.20732579       0.68686674
O        0.55795405       9.82309998       2.50815004      -4.10199035      -0.68621777       0.72930279
O        0.77090303       1.25995002       0.41588604      -1.38885809      -0.60922989       2.51785098
O        8.34139996       8.88670004       2.33145004      -0.97584099       0.81923780      -1.60817375
O        6.97453000       5.94767003       3.22027005      -0.20175443       1.64946661       1.10933943
O        3.20352999      10.11270003       3.51846004       0.93417161      -0.46968419      -0.08728293
O        5.37278005       9.12711999       1.75797003      -0.33962136       9.26946389      -2.22933224
O        2.07604002       5.40460998       7.15162003       0.71540559      -0.31041710      -0.34489030
O        7.72679005       7.40275998       9.24892998      -0.52834707       0.84285684       1.82727539
O        4.70441005       3.08531005       0.56772104       2.13254910      -0.95827585      -0.31423307
O        2.34757004       2.61625002       2.47994998       0.60901199       0.37886350       0.52490252
O        8.61649999       0.84455500       0.47903199       1.21419710      -2.04365673       4.24404359
O        0.30585102       1.47744997       6.68544998       0.88098971       2.93627621       0.40809577
O        1.14408996       4.15971000       5.15612002       1.57286792      -0.94365773      -1.44507625
O        3.97556005       7.03831999       1.60957001       0.11391110       0.27955588      -2.71384282
O        9.03543997       6.27220996       1.18767001      -0.30860529      -1.38453572       1.64800494
O        1.56206997       7.00385002       5.31218000      -2.36277275      -3.38647656       0.34234322
O        3.28317000       9.10782001       6.10786996      -1.47481175      -1.44117163       0.11093036
O        9.92129000       9.10409000       0.15171816      -2.72204184       0.22957549       1.88505062
O        2.10291995       9.54594999       0.78988098       2.88817015      -3.96799473      -3.35464629
O        2.82498997       0.81818696       6.70828999       0.74112119       0.27772964       0.58784968
O        5.00350004       0.60829395       8.17199002       2.02910535       1.40816702      -0.03754587
O        4.97227003       4.33194995       5.86165998      -1.72727949      -1.07352477      -0.45176625
O        0.59462100       7.35201002      10.65569935       3.08546657      -2.61347511      -2.08272365
O        5.68850001       6.83478995       6.50003999      -0.11692450      -0.73347150      -1.69283529
O        1.07698001       4.72027002       1.87314996      -1.34166400      -1.47267716       0.77000270
O        7.85948003       4.00764005       5.70028996       1.36979334       0.58502987       2.95852891
O        5.39126003       4.86299001       9.24937998       4.69051266       2.18255904      -0.51751802
O        8.93361000      10.12250000       8.72824998      -3.52291706       0.40776702      -2.44992406
O        7.13224005       1.83208003       9.78085996      -2.42867414       1.20546450      -3.07247784
O        5.40418997      10.45980003       5.18388004       1.03386801       2.27118138      -1.26402755
O        9.23773995       2.51295000       3.56847995      -0.27261162       2.60993768       0.81276613
O        8.54082998       1.43596999       6.78925001      -0.29344193       2.66159335       0.01449740
O        8.72358999       9.58990004       6.13367995       0.38630998       2.26236030      -2.78202852
O       10.42330004       7.96459996       7.76486001       4.28333680      -2.41821932       0.66427622
O       10.24579995       4.55379001       7.39552004      -3.47569471      -0.41847334      -0.91804948
O        4.63468995       1.93542996       3.99672996      -0.08770714       1.61725481       0.75629259
O        3.94733996       0.84955297       1.66211996       3.49915660       0.03224580      -1.58793959
O        0.60144800       1.32781004       3.37127005      -0.04177220      -1.39285180      -0.23008921
O        6.18761000       1.42657001       1.81895004       2.85108532       0.52404548       2.29753973
O        3.66480005       9.20398000       9.19612996       0.39505649      -2.19895502       2.06329429
O       10.01969999       3.00975002       1.45004004       1.15748025       1.02144391       0.90982582
O        1.11985004       4.30303998       9.27671998       1.31297201       0.23236206       0.35031161
O        6.76627999       9.13958002       7.45045000      -2.87119387       2.72160639       0.59335106
O        6.32662000       8.33408002       4.50718997       1.09157112      -0.41973650      -1.43731368
O        8.53846004       6.71498002       6.17270999      -1.15313499       0.07419832      -1.59171951
O        3.84696998       6.95430999       4.10012004      -0.32320479       2.46053695       1.19293127
O        6.59151996      10.09129998      10.23369997      -3.99548426       4.09711487      -1.78321731
O        2.69997998       6.48158004       9.29945001       2.87408023       0.59603011       0.83305680
O        0.81046499       9.62927996       5.37591998      -2.34544522       0.46317868      -0.47852085
O        2.75037000       1.63972000      10.16050003       2.96567797       1.67808483       0.04125220
O        3.20209003       3.03148002       7.76383996       0.90081360       0.22590300      -1.09699569
O        8.39138999       0.40533504       3.89908000      -1.74025966      -2.48306083       0.44981601
O        1.59062000       7.33034995       2.46954001      -0.13918589      -0.06188154       1.58452651
O       10.07990005       5.39303004       3.69120000      -1.77999427      -4.06298757      -4.41604942
O        6.72631001       3.67386998       3.71737999      -1.43250734      -1.59502344      -1.20367792
O        8.24203995       4.88321997       9.32202999       3.60739885      -5.57663603      -3.51907139
96
Lattice="10.51518679 0.0 0.0 0.0 10.51518679 0.0 0.0 0.0 10.51518679" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.73276464 stress="-0.030331140929852722 -0.005471487685061095 -0.01203786669934661 -0.005471487685061095 -0.03154847367249762 -0.010054954423162185 -0.01203786669934661 -0.010054954423162185 0.0042646939053375054" free_energy=-2710.73276464 pbc="T T T" config_type=wetmd 
Hf       5.02159002       8.40948005       6.30082001       0.97946582      -4.76705918       5.96492480
Hf       8.92322000       2.37173003       0.15471320      -4.36297649       2.32684916      -1.91996092
Hf       7.42094997       5.98982999       0.10991325      -3.01575442       3.85748382      -3.82790268
Hf      10.06619999       7.47462999       1.78575001       2.96773155       5.90197749       2.17143250
Hf       8.88767005       4.55743001       2.42676999      -4.65324387      -3.19877803       1.77176674
Hf       7.43066999       0.57833601       8.06254997       2.91746795      -3.88743636      -0.87389550
Hf      10.33500002       5.70018003       5.38410003      -1.06162324       2.22520403       4.56882467
Hf       6.90844996       9.74376997       1.03833001      -1.59754342      -1.02315673       1.86216733
Hf       5.47573000       2.25029004       0.30551318      10.30815166       5.43374730       2.55330564
Hf       3.58683999       0.65792903       8.33195000      -1.23241406      -1.21091149       0.62414100
Hf       0.46379597      10.03790004       9.92910004      -2.20121351       1.12712233      -2.57549561
Hf       4.37831001       3.41466001       3.16628005      -0.52444313       0.32537873      -2.94283368
Hf       8.41602996       8.01031998       7.64269002      -0.18020595       0.84164508       1.78723346
Hf       4.19956003       8.01425003       9.80459002       0.37840112      -2.79077398       0.46670309
Hf       3.04273996      10.47419996       0.99804801      -2.30409376       1.30463945       0.93885695
Hf       4.65434996       0.05011317       3.54705000       3.68609656      -0.75048585      -1.39628202
Hf       2.53757998       5.69263002       1.51973997      -1.77299285       2.50671575      -2.87656703
Hf       4.01311000       5.35646002       8.35761999       1.48626626      -2.58112996      -1.74290574
Hf       0.14791324       0.06091322       6.45031999      -5.09387712       0.14265921       2.24381800
Hf       7.52517997       2.03757002       4.00893999      -0.96077908       2.10742000      -0.14085022
Hf       0.81045802       2.85188995       4.18931004       2.54001860       1.38711325      -2.38617061
Hf       5.28857997       2.74834995       6.95932002      -6.08679029      -1.03782991      -0.01880882
Hf       1.82193003       9.02145004       4.53156002      -0.90420610      -2.01874982       1.08531851
Hf       6.50099005       5.44998998       5.08846997      -2.13975739       1.01934701       0.58703595
Hf      10.27359995       5.96213005       9.28540005       1.91592914       0.81967425      -1.31478942
Hf       7.74438996       8.96362997       4.55302004       2.33184724       0.61795090      -0.37804498
Hf       5.28013995       7.09789998       2.49150001      -1.84063389       3.15173828       0.80473501
Hf       1.09777004       2.91961995       8.19204996       0.63248620       1.37704354      -2.05739614
Hf       7.74392004       4.02346998       7.87400005      -4.00560003       6.41208543      -5.45329600
Hf      10.02680000       0.39148503       2.57754000      -2.43751094      -0.87108031       0.47709905
Hf       2.92544999       6.17014000       4.78476004       1.43360471      -0.91338998       3.00336236
Hf       1.45437000       3.01793001       0.89417195       0.37099583      -3.06247123      -1.94128642
O        3.91335000       5.44467003       2.86887997      -0.41212839       1.08607074       0.40548283
O        6.92707004       1.99323000       6.51834000       2.07519602      -0.19369695      -2.47743364
O        8.38067001       2.52919001       8.39218004       1.68304153      -6.63325827       5.13647054
O        6.11481003       7.66391997       0.77005100       3.59399582       0.93518115      -1.76573708
O        7.93051003       4.17407995       0.24751320       0.26840143      -1.96273193       1.70664908
O       10.29380005       1.38880003       8.23784002       3.61320933      -1.43005251      -2.26510632
O       10.27319996       4.48474998       3.74266002      -0.35107698       3.20870067       1.14200076
O        2.68270995       4.27054995       0.02261322      -1.31300825      -0.71641546       2.61626190
O        0.64953402       9.35769995       1.34260996       0.76609457       0.96490358      -0.59147284
O        1.83813004       1.23428998       9.76108996      -0.95448861       1.10318822       0.72432498
O        8.88254000       7.42165995       3.42702997       0.76406285       0.02811206      -0.24832277
O        6.64851002       6.07976996       3.00258004       4.95851593      -2.68869025      -1.01039662
O        2.90815997       9.88933002       3.02601997      -2.09927093      -1.68045006      -0.50415617
O        6.40108999       9.04165003       2.99982002      -1.96033991      -1.51083566      -0.29699812
O        3.79671997       6.50673996       6.71368000      -1.05412143       0.06324707      -1.38358332
O        8.82376000       7.42041001       9.84740997      -2.68767259       0.20739615       2.93496679
O        5.61017003       3.76711004       1.63366003      -2.50890865      -1.22144573       0.20494465
O        3.35331000       1.38303003       2.30422001       2.77770162       3.01547521      -0.21582099
O       10.17469999       1.12358998       0.49424901       2.44875349      -3.98027300       1.02287963
O        0.69333903       1.69847995       5.65986995       0.81361049       0.83012132       0.99617504
O        1.61565004       4.72531001       5.45359995       0.96248832      -0.43172144      -2.50035282
O        3.83505003       7.06578996       1.12227001      -1.60010774       0.50653023      -0.70985309
O        9.05518002       6.03798997       1.23384003      -1.37715065      -2.42482065      -0.01071718
O        1.13269003       7.44251998       5.48515003       2.10185242      -3.25966644      -1.87572304
O        3.74947996       8.73031995       4.94352001      -2.47212656       0.71423784      -1.46117782
O        8.73286000       9.61389995       1.65010000       0.98263278      -1.19413140      -0.33365087
O        2.40399998       9.50932000       9.44140998      -0.48415303      -0.37749219       3.08063322
O        3.23025003       1.62861001       6.70977003       1.96221225      -0.77668840       0.43093369
O        4.06319005       1.52790995      10.25820004      -7.20097694      -5.04617765      -1.90724995
O        4.52713996       4.31802003       4.82959995       0.04187284      -0.02407605       2.28687096
O       10.36129998       7.47780001       8.22328995       1.59380514       0.73822836      -0.99367322
O        4.98798001       6.77949003       4.44269996      -0.05050587       1.34295093       3.05469349
O        2.21465996       3.81829997       2.57930003      -0.54150331      -0.49261821       1.09010921
O        5.85181995       4.53514002       6.84937995       1.47041489       0.15778347       0.45839967
O        5.30427998       6.38288000       9.39626997       3.43280184       1.59563510       0.01098198
O        9.09489000       9.86999995       8.70659001       2.24941170      -1.10670371       0.94387006
O        5.62149005       3.82151005       9.25722997       1.26974845      -2.16479424      -1.22852694
O        5.61562005       1.14512003       8.31947005      -3.51222058       0.95860378       0.54580998
O        7.74654000       2.11009999       2.00466000       3.30668643       2.13014145      -1.47779444
O        8.60273004       4.59062004       6.05000000      -0.75288526       0.49811649      -0.28508723
O        8.37689001       9.94962000       6.42853000       1.17604055      -0.07351822      -1.90841564
O        9.18541997       7.33888997       5.99570998      -1.11369853       0.00503824      -1.09460762
O        0.29651323       4.85535995       7.52577996      -0.06355333      -1.07041743       0.47131066
O        5.28640995       1.88522998       4.02416998       0.85701371      -1.26410959       2.36211767
O        5.90174995       0.81918205       1.90640999      -1.24038790      -1.69568226      -1.02204467
O        1.03074004       1.53365997       2.36696003       0.71835177      -0.06634689       2.06391616
O        7.87010995       0.26861318       3.64650001       2.52028773      -3.99776505       1.65245125
O        4.13743000       9.32461002       7.98768005       1.20784988      -1.03392646      -0.87234919
O       10.15460000       3.39606001       1.60035002      -0.36228917       1.06927383      -1.53767639
O        0.07481324       3.53710999       9.66478999       0.08766836       0.43055149       2.73826149
O        6.65571997       9.10482001       7.94478997      -0.06308403       0.66058458       0.82746145
O        5.93593998       9.61763999       5.25723998       1.84791720       2.75753463      -1.34763342
O        6.55773000       6.81410003       6.68346997       1.09215655       2.46335321      -1.88130889
O        1.44880000       6.97071995       2.91268003       0.32390137      -0.47793995       0.42193258
O        7.42540998       0.60217099      10.25309997      -0.51940163       2.81600357      -1.33064890
O        3.03573001       6.40671004       9.47630999      -3.44993904       3.86096784       0.33021238
O        1.71283003       9.65059995       6.46447995       1.44492709       0.65337964       0.01490421
O        4.56613995       9.41102004       1.15366005      -0.10640098       0.21857350      -2.14343576
O        3.15462996       3.58038998       8.19178003      -1.11749870      -1.03741324      -0.89121257
O       10.43799996       9.63265000       4.57254002      -0.93363312       2.68665727      -2.40025240
O        0.77350198       6.62548996       0.43851200       0.71084117      -1.32674724       0.23722814
O        9.58703996       2.26037999       3.76387000      -2.14823877      -2.11392900       0.69345843
O        7.03519003       3.95369004       3.90360001       1.96716651      -0.49295674      -0.23303241
O        8.36261996       5.50076003       8.80012996      -0.21266429       1.48840851       0.53550021
96
Lattice="10.43297901 0.0 0.0 0.0 10.43297901 0.0 0.0 0.0 10.43297901" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2701.25230497 stress="-0.08126886835047244 -0.00411765298803691 0.0015744442199764747 -0.00411765298803691 -0.061556973787792776 -0.03514819760750312 0.0015744442199764747 -0.03514819760750312 -0.05210118762581809" free_energy=-2701.25246323 pbc="T T T" config_type=wetmd 
Hf       5.15999002       8.33164996       6.42244996      -4.02046249      -0.54425063      -0.15232542
Hf       9.75249995       3.01569004       0.21232103       2.50366981      -0.99864941      -1.50759008
Hf       7.21719998       6.32335002       9.97326001       3.24895020      -2.48852495       4.92658164
Hf       9.57434004       7.49127997       1.33971000       0.05070141       1.14754725       2.64335147
Hf       7.85339000       3.97926996       2.47392995      -1.63225244       4.17208922       2.39735981
Hf       7.68280996       0.82533002       7.86328996      -1.85561674       2.74906075       5.24331060
Hf      10.11779997       5.91715001       5.67679995       0.50557553      -1.49053743       1.37984985
Hf       6.79979996      10.00550001       1.40262003       2.12725324       4.10840541      -0.08446757
Hf       5.91625998       2.61485999       0.07572100      -1.09841467       2.16990014       2.13118709
Hf       2.38376001       9.44125998       7.68454997      -1.13979797       1.96626021      -1.74583998
Hf       0.18602095      10.10599995       9.80220997      -1.47999159       1.86617470       3.60121976
Hf       4.71051997       3.04301004       3.70350995      -2.52688731       3.39755881      -3.12993216
Hf       8.68251000       8.01545996       7.93812999       2.21994389       0.35575436      -1.42990553
Hf       4.33760002       8.36468996       9.84583995      -0.85760235      -6.64683734      -4.09341311
Hf       3.29962001      10.06569996       1.24395998      -1.59888648       4.44599232       0.64972285
Hf       3.91655002       0.02252094       4.69017002       0.57706441       3.94211475      -2.26459424
Hf       2.25337000       5.60318996       1.53702997       1.85904097      -2.35227699       0.51640329
Hf       4.16208998       5.48084001       8.20771003       0.37590051      -1.52124996       3.62587190
Hf      10.38429998       0.64211000       6.36814996       0.21155975      -0.97289478      -2.08674965
Hf       7.50590002       1.64387004       4.89784003       0.51565712       3.26140036      -1.18837473
Hf       0.32792095       3.67678003       3.83459000       2.73472613      -1.79659671      -0.63168973
Hf       5.16056999       3.03561004       6.69638003      -3.49682125       1.28267717      -0.18678722
Hf       1.37639997       8.57187004       4.22508003      -1.15324026      -0.07810298      -0.35915444
Hf       6.37648998       5.64457999       5.22529004       0.40891232      -1.44448275      -6.62293159
Hf       1.30796995       6.42976004       9.31318995      -4.95174256       0.84866096      -1.74028550
Hf       7.79346005       8.86750999       4.90653999       1.39229506      -2.13781349      -3.57796269
Hf       5.68677001       7.27325001       2.19168000       0.96140637      -3.27756641       2.57936152
Hf       1.16343000       3.13712000       7.34920001       0.75699076       4.08465432       1.70158909
Hf       8.07960004       4.22870997       7.72069002       7.09264347      -3.87072525       1.68594041
Hf       9.51964003       0.01512093       2.70928002       5.51968029       3.61013631      -1.72694429
Hf       2.94080003       5.97148998       4.69702000       2.90761215      -2.31517321      -3.07754260
Hf       2.04155997       2.24529998       1.75972003       5.11117167       3.63953936      -2.80632201
O        4.94043997       6.80149000       3.91496995      -0.64062763       1.53876306       0.31844423
O        8.81303001       2.27216000       6.60206997      -4.19974952      -3.29037232      -0.66195989
O        8.63523004       2.46560997       9.19280996      -1.33316823      -2.06872471      -2.95828521
O        7.51071995       7.93121001       1.21962996      -1.70036310       0.79464985      -1.54374958
O        7.48411001       4.33937999       9.75251998      -0.38480837       1.32518927       0.81953918
O        1.07979997       1.14828998       7.97967005       1.46407425      -0.86888260      -0.52806741
O       10.11259996       5.41979999       3.73161003      -0.60912486       0.55665223      -0.81535861
O        3.25593995       3.82853000       1.15566004       1.32376323      -0.81347606      -0.38798637
O        0.52984896       9.60610001       1.69484005       1.74317549      -2.31752284      -2.87855406
O        2.81903996       1.34182998       0.19202096       2.36015277      -4.27583486       2.68742757
O        9.37110999       8.56930999       3.38951995      -0.50303061      -1.13692542      -0.14459741
O        6.01344005       5.86545001       0.88065798      -1.52793174      -0.76348434       1.12205715
O        2.59817995       9.76887003       3.03835996       1.42400680       0.33362234      -0.62974633
O        6.60106997       8.91078995       3.36746004      -2.17747970      -1.62294196      -1.93343709
O        4.04376998       6.21892998       6.51138996       2.13405840       1.48249303      -2.24058104
O        9.56796997       7.86372000       9.81584003      -1.83203385       1.24808243      -3.49563715
O        5.93830997       3.33148995       2.30625998       3.10507407       0.83370770      -3.00146223
O        3.38703002       1.69454000       3.46426995      -3.52662863      -1.50501915      -1.42335658
O        0.62992105       1.40784997       0.04662102      -3.06507997      -0.14992115      -0.52326157
O        0.66277502       2.29263003       5.66240004       0.38325776      -0.95022757      -0.44866533
O        1.53936999       4.39410002       5.21377004       0.28561247       1.07950863       2.76834212
O        3.55696999       7.17637000       0.84935498       0.51555889       1.69957305       0.33364971
O        8.85296996       5.78152003       1.25173004      -2.33535364      -3.13088337      -0.32359911
O        1.49168000       6.87652002       5.31113999      -4.31532739       3.60500538       3.19062628
O        3.58738995       8.60327998       4.87086004      -0.55079502      -3.22478762       2.42574966
O        8.82836003      10.12690003       0.65802197      -1.16250517      -0.11063196       0.48686124
O        1.67544003       8.25324999       9.45623997      -0.75596490       7.50365242       0.65330540
O        3.32880001       0.26482104       6.41318996      -1.89623923       0.13444780       2.01217805
O        3.69712997       9.89108998       8.99820997       2.26898098       3.25579793       3.89884489
O        4.55926003       4.76087996       4.71648001       1.03154394      -3.76224195       2.28965205
O        0.51613804       5.90210002       7.77642998      -0.84084992       3.05612643      -3.22902450
O        6.95588995       5.68623000       3.14330999      -0.18973090       1.27656361       1.92466258
O        2.72843997       4.66446003       3.22744999       0.10256836      -0.83076132       0.25545184
O        6.50991996       4.50929002       6.81492997      -5.04119981      -0.27248310       1.72773859
O        5.54040001       6.75274003       9.20654999      -2.28772534       2.51561487      -3.26439312
O        9.48699003      10.39240004       8.07624000       0.17251855      -3.17357168       2.59168773
O        5.25422997       3.36544001       8.91572996       0.09292220       2.24118901       0.28664711
O        5.76420004       1.63306002       7.58265002       4.73844789      -4.77697563      -0.09425700
O        8.49273005       2.36791002       1.74109998      -0.43891776       0.04661429      -3.57449869
O        8.27640004       5.03476996       5.35206002      -0.76791070       2.21997553       1.44079788
O        8.11811996      10.31010001       6.08093996       0.83993066       2.90613498      -1.38487355
O        9.34171997       7.86552001       5.83798999      -1.19569165      -0.48600686       2.42355497
O        9.96211999       4.26948998       6.81918997      -1.00930848      -1.32994875      -0.11505825
O        5.12069003       1.62409996       5.09354999       0.05012013      -0.35187466       0.03874931
O        5.32971998       1.14635998       1.56198003      -0.69117925      -3.37173788       0.03947148
O        0.40646104       1.75839004       2.38413998      -3.51123838      -0.79379241       3.93919350
O        7.66842997       0.43038803       3.17909000      -0.98775831       1.73017206       2.26984296
O        3.33319000       7.84920001       7.95923998       3.59488476      -2.26926953      -0.99429861
O        0.95735196       3.99829001       1.54627005      -3.48705535      -0.83902469       0.69140086
O        0.29692102       3.78129000       9.12741000       1.54560887       0.12338950      -0.06913901
O        7.23447000       9.27240003       8.11456001      -1.61473547      -2.21546653       0.66177007
O        5.64841004      10.01599996       5.74841004       2.12072840      -3.37644538      -0.27627365
O        6.84167001       7.44847002       5.98790001      -0.60750081       0.84222983       0.74307681
O        1.78838996       6.91178996       3.06305002       0.64155343       2.45490749      -0.61742063
O        6.75489997       1.08973999       9.94981002       0.77274131      -3.72273402      -0.96447908
O        2.76013004       5.44419000       9.54616004       4.46232570      -2.16501440       0.71206140
O        1.04708998       9.11459997       6.34495995      -0.95803536       1.24563496      -0.67268135
O        5.04928005       9.07907995       1.03927004       1.92574622       0.18398285       1.28916183
O        3.45653995       3.81188001       7.65769997      -2.88841537      -2.16228153      -3.48998460
O        0.15242102       0.11522099       4.47099995      -0.51548058      -1.37318447      -0.88333288
O        0.59990798       6.41497004       0.63033900       1.30087173      -0.51220284       2.32702984
O        8.91824004       2.97298003       3.96111001      -2.45223410      -1.48141645       1.30396225
O        6.30743002       3.30384996       4.76360004       5.71024282       0.58280735       1.69032596
O        8.06252000       6.12492999       8.10360998       0.62167007       3.56733797      -0.46418132
96
Lattice="10.30830605 0.0 0.0 0.0 10.30830605 0.0 0.0 0.0 10.30830605" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.86721699 stress="-0.05781183715797234 0.013328666548221799 0.003159379274597389 0.013328666548221799 -0.06517709319579157 -0.016344687258589664 0.003159379274597389 -0.016344687258589664 -0.06505544742498842" free_energy=-2710.86721699 pbc="T T T" config_type=wetmd 
Hf       5.35737004       8.09805999       6.87597000       2.33201022       0.11301214      -0.70771040
Hf      10.00590004       3.80473000       0.35509393      -3.26180467      -3.52259664       0.23842096
Hf       6.70083003       5.20407997      10.03140000       8.14857419       3.11238468       1.92394115
Hf       9.04615005       7.54838998       1.35865999      -3.32889637       2.38177925      -2.30858270
Hf       8.06249004       4.79048001       2.97321997       2.94927011       0.56849952      -0.56028809
Hf       7.68556003       0.59394501       8.68934999      -4.68230053       1.73711429      -0.63482122
Hf       0.13939397       6.51036995       5.80301997      -2.55156383      -2.85403790       2.66014204
Hf       6.77663999       0.45202695       1.77405999       1.92948668       0.31164579       0.14689329
Hf       4.69296003       2.24824000      10.03870004       0.75844240       0.09523782      -2.11314623
Hf       3.30607002      10.17149998       8.06366004       0.44102150       0.02814856      -0.48605454
Hf       0.10269392       0.04059390       9.81933001       3.84031312       0.67988692       3.77236071
Hf       5.07399997       3.47087004       2.60234001       1.36687448       2.39493818       2.79945866
Hf       8.38417001       7.83093003       8.13043003       1.66269034      -3.17782163      -3.84420297
Hf       4.98661996       7.61434005       9.91372997       0.90957040       1.25766293       2.11908996
Hf       3.44701003       9.68021004       0.87040904      -0.49281963      -6.26255020       5.07520956
Hf       3.57814003       9.69968995       4.66229004       2.28990948      -0.03855066      -3.15449386
Hf       2.40387996       5.24530999       1.16330996      -0.04486696      -3.94088942      -3.87255427
Hf       4.25518998       5.05119995       7.92486004       0.68686407      -3.13718559      -1.89839614
Hf       0.24009395       0.47059396       6.19301999      -0.39775781      -2.37161287       1.92069559
Hf       7.09121001       1.57702002       5.23297002      -0.16677733      -3.32645103       0.14229053
Hf       0.25529396       3.24841999       4.48892000      -0.64590192       4.70324548      -0.14280815
Hf       3.42032996       2.49781997       5.21789000      -3.57743755       2.61769773       1.40722697
Hf       1.27233999       7.91635001       2.70249004      -0.11531206       3.46032221      -0.44453372
Hf       6.29625004       5.57361995       5.18147004      -0.59044429      -1.56227273       4.64514227
Hf       1.77830000       7.28341002       9.06975999      -1.92701330      -1.65650544      -1.16920362
Hf       8.16269997       8.58546999       4.49394004      -0.50382606       1.59629004       1.56170269
Hf       5.56823995       7.73752997       2.61428001       0.32067253      -0.79125019      -1.74626704
Hf       1.50610000       3.58716000       7.96030999      -1.17523776      -1.29838689       0.28490975
Hf       8.06782995       4.10327998       7.40339005       1.64891437       2.15715558       1.72692449
Hf       9.84755002       0.90139405       2.86070997       0.09562195      -0.77919752      -3.77989549
Hf       2.96729002       6.09305003       4.58693003       3.83204017      -5.23388044       2.45945008
Hf       2.56128996       1.97533997       2.07491996      -5.91711385      -2.08335037       0.64519595
O        4.46143001       5.03096001       3.90941002       4.24466135      -0.10294204      -1.06333343
O        7.76115001       2.09260004       7.33538997      -2.08263608      -2.88774068       0.39184901
O        8.16195005       3.70158003       9.56919999       0.71241045      -0.27173577      -0.03860824
O        7.06888995       7.48711999       0.70891499      -0.44345595       0.78789350      -0.12933824
O        5.44353996       4.00768003       9.71444000      -3.03497106      -1.68218575      -2.72469976
O        0.61285704       2.23160003       9.28452004      -1.56497403      -0.36582391       0.06279403
O        9.32901996       5.04541998       4.26783003       3.71330156      -2.60724401       0.72672986
O        3.56365995       3.37694004       1.23946000       1.87081514       4.02977604      -2.90953171
O        0.44849399       8.84409003       1.13674000      -2.61399487       0.61670014       1.06798390
O        3.32634996       1.10089998       0.55539390      -1.15902213       3.79920841      -2.54721890
O        9.28631997       7.00721999       3.23248995       2.91024436       2.01608283      -0.20416685
O        5.31171002       6.16214001       0.73344000      -1.55778569      -3.20610359       3.50133212
O        2.46762003       9.82666004       2.68562998       1.07066072      -0.77746903       1.70477779
O        7.94586001       9.01895004       2.43647998      -1.32536724      -0.21224771       1.28513093
O        4.72308997       6.41895002       6.10942004      -2.73958455      -1.25536647       2.12312086
O        8.74298998       8.78099001       9.70272997       2.44756845       1.44578803       2.37587026
O        6.66978996       4.19202996       1.78498999      -0.93366455      -0.09373401      -2.24651401
O        5.25481003       1.75604004       1.86996001      -1.04993574      -0.63424509      -0.20877127
O        0.87642001       1.36313998       1.25039000      -2.17728732      -1.30131740       0.56083102
O        1.93079005       2.12035000       6.42862003      -2.85733325       2.25904891       2.56180637
O        1.31688002       4.95096003       4.85814002       0.91539683      -0.35790418       0.40958632
O        3.84072000       7.65724002       1.50103997      -0.68799863       2.27735190      -1.26174668
O        8.87413998       5.63218000       0.92988095      -0.13853038      -2.53959473       1.70361308
O        1.94033997       7.46604001       5.28121001      -3.40573389       3.99428964       0.24950035
O        4.72245003       9.81551995       6.26498000      -3.49419025      -0.35018999       2.25328357
O        8.79813004       0.54970805       1.16642998       0.53375596       0.91556519      -2.08822042
O        2.05551004       9.34719000       9.90029000      -0.16299660      -1.16496617      -0.80152337
O        2.12153000       0.17636697       5.53715999       1.59796456      -2.85239096      -0.89296362
O        4.81416004       9.64916997       9.89324005       1.82199085      -0.17317774       0.28918631
O        3.78553995       4.01984002       6.21680001       0.61571816      -0.21965737       0.36713324
O        0.02469396       6.97966001       7.80852998       4.57914439       0.20471703       2.99142051
O        6.86176000       6.60739997       3.64702003       1.32131016      -1.17587269      -2.48697372
O        3.22909996       3.15529002       3.35133998      -0.53265119       1.08214760       5.11169606
O        6.11875998       4.29366996       6.93349004      -0.61458714       1.16818351       1.13261848
O        5.78134995       6.55105003       8.60619000      -0.21720354      -1.68923732      -3.12202217
O        9.45444999       0.10983500       8.15908001      -1.26212668       1.48267033      -1.90005802
O        3.19915000       3.27468999       9.08551005      -0.56770044       1.27854914      -2.43298797
O        4.65486002       1.17926001       8.31742002      -0.10790575       1.44976775      -0.44860631
O        9.28576002       2.87251999       2.96939002      -0.34851586       0.46377081      -0.11235483
O        8.25598004       5.53286998       5.95243000      -1.91322885       0.45643896       1.67163671
O        8.56847995      10.28130004       5.63195002       0.72558818       2.06405146      -0.97302387
O        9.46273003       8.22264999       6.27516997      -0.69322665       0.00895402      -3.00429042
O       10.01729999       4.31755998       7.32831002       2.20570526      -0.70215374      -1.10523603
O        4.65911003       1.37335005       4.48877001       2.99559251      -3.06873507      -0.14827499
O        4.31514000       7.69730995       4.12237004      -1.45679251       2.31594850       0.36150706
O        1.31721998       1.71694001       3.74171996      -1.56280649       0.22174719       0.82646340
O        7.33710001       1.43702002       3.38864996       1.50120273      -1.11749093      -1.70882865
O        3.69892998       8.24702996       8.44178004      -1.63856215      -1.71374343      -3.11311858
O        0.98077605       3.95293004       1.93628005       1.90074422       0.69123076      -0.64641584
O        0.80947705       4.86533996       9.80716002       3.70590627       2.70130771      -2.21184056
O        6.69889000       8.98226999       8.11876999       0.53112506       2.25909354       0.50558598
O        6.52224996       9.63670002       4.80376999       0.09120533       1.20512171      -1.14949170
O        6.85615001       7.56829996       5.83491995       0.97132416      -1.11871625       1.25325495
O        2.41820995       6.11069002       2.75253996      -0.65467102       2.27176754       3.94128406
O        6.58185001       1.53153998      10.26369995       2.42416554      -2.55883653      -1.60856510
O        3.22996998       5.97353997       9.42161999      -0.14351089       2.15201828       2.76109211
O        1.35762999       9.92706995       7.90442001      -1.07316455       0.94944215      -1.25825739
O        5.32680004       9.65632002       2.52499998      -1.59940752      -0.45324540      -1.26821013
O        2.24291999       5.31197999       7.37453999       0.25291045       2.86937158       0.44252323
O        0.00949395       9.45504004       3.66088996      -0.07898130      -0.44153949       1.54426112
O        1.32668002       6.84623002       0.98826101      -1.33237371       0.38403405      -3.39997650
O        9.61270001       2.12273999       5.79157002       0.21230886       1.12022144      -1.77023334
O        6.79763997       3.57675995       4.52307997      -0.01547018       0.95418991      -1.29657532
O        8.25009998       5.95707997       8.49667002      -2.46357496       0.02067626       1.43800907
96
Lattice="10.21092064 0.0 0.0 0.0 10.21092064 0.0 0.0 0.0 10.21092064" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.62405137 stress="-0.0991791913744545 0.005144231093501174 0.016831520351691803 0.005144231093501174 -0.13256096326255917 -0.005532809663377658 0.016831520351691803 -0.005532809663377658 -0.15542009909972593" free_energy=-2705.62405137 pbc="T T T" config_type=wetmd 
Hf       6.10842004       8.13976997       6.04749004      -0.49395465       4.51069699      -3.03637900
Hf      10.01399997       3.52680002       0.38193499      -0.34095692       1.48247085       2.21445967
Hf       6.57493004       5.03784003       0.06267933      -0.13879326      -4.82265620       1.11733169
Hf       8.65282002       7.60107998       1.47773996      -0.31646145       4.00237229       1.05397037
Hf       8.62120998       4.94954998       3.00916995       1.82204453      -4.16898003       2.34348591
Hf       7.15704003       0.47317937       9.27983999      -1.04349387       0.73858086      -3.66655841
Hf       9.55807001       6.71658002       5.38800997       2.67226908       6.84976721       4.47829017
Hf       6.78979998       0.65454605       1.98254000      -5.18015881       0.56998224      -1.94243235
Hf       4.54395005       2.05812001       9.04827999       4.24137826       2.89105363       1.43058067
Hf       2.98723996       9.86559997       7.77710002      -2.44279136       2.13973022      -3.65749272
Hf       0.02747932       0.39127931      10.12740001       8.58790790      -4.46977150      -3.09895066
Hf       5.09424995       3.63384998       2.93654999       2.61235068       0.44061367       0.74819602
Hf       8.63348003       7.78425001       8.70336000       1.76849162       1.67383718      -2.19521805
Hf       5.24587998       8.08774002       8.79937002       1.69420772       1.99252797       3.29435267
Hf       3.36018996       8.96335995       0.49339597      -3.04703165       2.56271439       5.20802967
Hf       3.94854004       9.91148999       4.43961997      -1.19132118      -1.39779450      -1.08777206
Hf       2.63621996       5.20673999       1.15381004       2.28761487       2.57811062       8.28841650
Hf       4.38491997       5.33206995       7.90303998      -1.97419857      -5.90580456       1.01525123
Hf       9.86669999       0.26987933       6.51537005      -2.48785124      -0.56021906       0.36133676
Hf       6.92809005       2.33763998       6.11084002      -0.12318638      -0.57101778      -2.48513783
Hf      10.17139999       3.53565002       5.20022001       4.76691907      -0.03652389      -2.02961220
Hf       2.94440004       2.69915997       5.21777003       0.91958012       2.50794208      -0.15956971
Hf       1.09327000       7.86250998       2.79709005       4.42250143      -0.11345573      -1.07300039
Hf       6.23591002       5.20877002       5.54714002       3.17128891       1.99192231      -2.07140415
Hf       1.53154998       6.23076004       8.53700000      -2.73770665       2.35146487      -0.87991148
Hf       8.14876998       9.36057998       4.06323002      -3.90711783      -1.48064202       9.37840123
Hf       5.53683996       6.88782002       2.60475000      -2.34327530       3.86034450      -0.17301342
Hf       1.73553997       2.47040002       7.90441999       0.89299868       1.87787771       3.01443040
Hf       8.94692997       4.36275001       7.85133004       1.59780689      -3.14775138      -1.87731713
Hf      10.11660002       1.22627000       3.00824004       4.13609439       2.46251167       0.33331020
Hf       3.02566998       5.95960996       4.79076005      -1.15781890       0.30284342      -0.38890029
Hf       2.90568003       2.13148996       1.69295002      -1.88884259      -2.28848382      -0.32704372
O        5.44843003       5.52147998       3.96567999      -4.02473246      -0.05127268      -6.35816808
O        6.18907998       1.81348003       7.77090005       0.97943246      -2.24369146       0.93468112
O        7.95895999       3.50232005       9.15188000      -0.66292547       2.17894997       3.48591432
O        7.15302999       8.94760001      10.11200000      -1.93002933       0.90802697       0.74131008
O        5.40942003       3.91749996       9.06785004      -0.29937865       0.31792832       0.54467823
O       10.17160002       2.56182002       8.94729001       1.93314144       0.34313097      -0.63692206
O        9.07887998       5.02294995       5.00036003      -3.27008014       1.42081290      -0.33854231
O        4.33106001       3.46684996       1.15452000      -1.14609858      -3.00138799       0.39998281
O        0.49317940       9.62426996       1.88913999      -0.42987266      -0.69395688       0.38968928
O        2.90764001       2.52377995       9.81072005      -3.51989988       0.74826752       0.10029493
O        9.37745996       8.08624003       3.43884999       2.60267764      -3.76814176      -0.52254969
O        5.06672999       5.37939002       1.49883000       1.91551955      -0.56083930       0.09425269
O        2.74792998       8.90035000       2.97683003       1.16865443       0.64507325       0.77973199
O        7.03157998       8.15970996       2.54180999       0.97928752       5.68743312      -0.64453612
O        5.59716996       6.46766003       6.88863005      -0.73428250       2.04228191       1.08120929
O        9.56331005       8.72700001      10.10850000       0.78251358      -2.96551479       2.20244555
O        8.43265001       3.77761004       1.57041999       0.13269088      -0.52471246      -3.30203165
O        6.49435005       2.16684997       2.90519000      -1.24088251       1.03117078       0.85207236
O        0.73707939       1.77484997       1.25194005      -0.86417659       1.61179101      -0.64596136
O        1.19221004       2.25725001       6.09847000       1.21704757      -3.53117974       1.53924358
O        1.54464997       4.16199004       4.43163003       3.86270178       2.85662307       1.30361446
O        4.91859996       7.66964999       0.75039903      -1.34978676       3.30380201       0.63718079
O        0.23877932       5.75146003       2.69708001      -3.22825630       2.79407245      -1.70454127
O        1.25126000       6.75353998       4.83145997      -0.72108187       2.05690911      -0.11481297
O        4.80790000       9.26413998       7.06425002      -0.03123024      -0.51904143      -0.06677167
O        8.60281000       0.87295499       0.22667937      -4.73867622       3.18473634       3.80345967
O        2.14365005       0.29287933      10.07300000       2.17729206      -2.29282457       0.64631940
O        2.42593003       9.35664000       5.94082003       1.06288410       1.98549147      -0.47024558
O        4.67829003       0.05507934       9.37667004       1.29923201      -1.95690137       0.67196361
O        4.20078000       4.45618004       5.58938995       1.58399593       1.36340551      -1.19975452
O        0.34967400       7.56134000       7.83237000       0.19359652       1.10050875       0.74531445
O        7.37191997       6.13524004       2.35357003      -0.37374941      -2.44386169      -0.45027003
O        3.20006996       3.39781005       3.26811002       4.26144705       0.79996254      -0.73917399
O        6.71618996       4.17899000       6.89527001       2.72766085      -2.99104503       5.10794333
O        5.45250000       6.21136000       9.38876999      -0.58902426       1.97601524      -3.07516737
O        8.72157005      10.00040005       8.18180996       0.12101635       0.65416900      -0.74856375
O        3.38908002       3.67330998       7.38349997      -3.44098053      -0.31867266       2.47007425
O        3.66268000       1.54313998       7.44304005      -3.19453428      -3.21510891      -1.70088428
O        9.16404998       2.87616995       3.78067005       1.36094190      -2.65726678      -4.13492065
O        8.78068005       6.15114998       7.45093003      -3.01968821       2.39847484      -1.44183292
O        7.79044998       0.83959203       5.52237997       1.50571521      -3.15273546       0.24105188
O        9.13683002       8.67891005       5.97568001      -0.02040283       0.29806389       0.27943907
O        0.59537938       4.68254002       6.80997002       0.86273647       0.98461633       4.18948785
O        4.52362001       1.65278995       4.79289005       1.09262950      -0.52719910       0.45046311
O        4.55461005       7.78198002       4.76968001      -1.07532552      -1.04931140      -0.80719519
O        1.97413998       1.69536000       3.90994000      -2.16795831      -4.20733762      -3.33394554
O        8.53280005       0.24117939       2.69010002      -1.58947515       1.75759690      -4.56600794
O        3.18076999       8.36822002       8.82441996       0.74271427      -4.75121084       1.90061935
O        1.42730005       3.95069995       1.70290005      -1.92093034      -2.03685405      -2.32841606
O        0.04155926       5.45287995       9.59722001      -1.55849491      -3.30644299       1.05004302
O        6.92840996       8.31293003       7.87170001       0.14063944      -0.27053286      -1.32027800
O        6.03353998       9.80019003       4.42717000      -0.15587985      -1.63484741      -0.65020978
O        7.49548998       7.31566004       4.96517003      -0.30377307      -2.83434681      -0.10455511
O        2.89065997       6.27329996       2.86367996       1.25308539       0.62324216       1.07215814
O        6.52918001       1.77599002       0.43927932      -2.62775864      -0.49182785      -1.42888910
O        2.90750002       5.24898002       9.66439000       1.89886095       0.42282294      -8.54948531
O        0.84972096       0.39421495       8.09916001       2.79302722       0.93175138      -1.37988686
O        4.27713002       0.61424896       2.00442996      -0.06729634      -0.08603102       0.12779281
O        2.88269004       6.43436998       7.24664004       2.07610828      -0.40881522      -3.04344487
O        9.86148997       0.22837939       4.55674005       2.42923527      -0.79515482       1.12557165
O        1.98932995       7.47766998       0.70448899      -0.95832304      -1.31452989       0.90868890
O        9.16109004       2.65922996       6.43510997      -6.19597596      -2.30189523       6.02169926
O        7.23663997       3.86863999       4.39331998      -3.49819980       0.55215546       0.65032370
O        7.68137999       6.73979996       0.19287939       1.01418146      -2.89905826      -4.87088049
96
Lattice="10.20219932 0.0 0.0 0.0 10.20219932 0.0 0.0 0.0 10.20219932" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.83363231 stress="-0.08924749288165372 0.03133892790479545 0.027499949124210814 0.03133892790479545 -0.11263847659934598 0.008723703740615712 0.027499949124210814 0.008723703740615712 -0.12054579916012217" free_energy=-2709.83363231 pbc="T T T" config_type=wetmd 
Hf       6.15744997       8.43591000       5.90820004       0.04557593      -2.57049754       4.44373721
Hf       9.98311005       3.58567997       0.48310801      -2.30127164       1.15390095       2.46270478
Hf       6.56994998       4.71640003      10.15190003      -0.75799635       4.75617770       1.56049567
Hf       8.40043001       7.57290004       1.40101998       0.00115239       0.29760126       1.40707847
Hf       8.34656995       4.63736002       3.13121004      -0.79139782       1.52826887       3.29965571
Hf       7.21288004       0.57656801       9.16148001       3.61878246      -5.18019782      -2.95754328
Hf       9.63029004       7.19038000       5.88476997       0.58021548      -4.34989439      -5.03761071
Hf       6.58887996       0.77390701       2.00091001      -0.78520101      -1.27076052       1.80036195
Hf       4.66132998       2.20967997       9.04661997       0.07830126      -2.87236279       1.98340188
Hf       2.98201002       9.87250005       7.94137002       2.11937587      -1.03947328      -2.89004821
Hf       0.15050070       0.10110063       9.83660004      -1.80027781      -1.76777131       3.04609189
Hf       5.07259002       3.68671000       2.82060001       1.68131535      -2.45349747       1.38750880
Hf       8.61047004       7.85556003       8.72808997       0.07181379      -1.58524141       0.12812893
Hf       5.31054000       7.99751996       8.78286996       0.73374267      -0.40675610       2.33190522
Hf       3.26590999       8.86105003       0.68332505       1.13202712      -2.80270161       4.14250762
Hf       3.97793005      10.12239996       4.24057996      -0.58785504       0.80044242       0.84672415
Hf       2.76426999       4.99006004       1.22387001       1.34212685      -1.91569766       0.47407539
Hf       4.12221996       5.11341004       7.89313004      -0.52718614       1.23652251      -1.34074291
Hf       9.72246997       0.40900066       6.57330997       0.27070914       1.18346305      -0.38806969
Hf       6.91436001       2.22159001       6.11847002      -5.14107213       0.18483496      -5.52060794
Hf       0.03310073       3.55895000       5.22078003       1.86944817      -2.47576670       3.58835542
Hf       2.97014996       2.84908995       5.36174004       2.87360438      -3.00770602      -1.71615506
Hf       1.37421003       7.78536002       2.72409995      -0.62568868      -4.83240865       1.76580362
Hf       6.22669005       5.62380995       5.59051997       1.97837108      -5.07150983      -3.48951313
Hf       1.45091996       6.24929996       8.38119999       1.62221086       1.59791714      -0.64004162
Hf       8.24021998       9.40367002       4.17843999      -1.94445045      -0.47952872      -3.56076196
Hf       5.49179003       7.04512996       2.65750000      -0.89355512       6.02654810      -2.02235959
Hf       1.72073997       2.59973004       8.07571003      -0.50608645       1.11451974       0.36448697
Hf       9.03788995       4.63162995       7.78273000      -3.43362177      -1.85714669       1.22036727
Hf       0.29250073       1.13136004       2.99872000      -1.04873360      -1.45216864       1.39227899
Hf       3.02483998       6.03376003       4.83767000       0.77531261      -1.00001739      -3.64265590
Hf       2.84124997       1.66626002       1.61478003       2.04090023       3.22030930      -3.52939751
O        5.29039004       5.48901003       3.49859002       0.81397500      -6.34883856       2.87966804
O        6.19634004       1.38898995       7.62621000      -0.70755307      -0.40317707       4.16695807
O        8.00211003       3.98897995       9.31287003       3.15234952      -4.85152776      -2.72571785
O        7.51765003       8.84850000       0.09240071      -0.88452766       1.01729610      -1.27385563
O        5.46157999       3.85465004       8.45294002       0.35708879      -0.08362529       0.78639685
O       10.10040004       2.90582999       9.00028995       2.45672669      -1.88701689      -2.26924795
O        9.20189000       5.00346002       5.10830996      -2.24598139       5.88461742      -0.72484895
O        4.36092000       2.75128004       0.85000195       0.61763012      -1.43617299       2.22140715
O        0.93089203       9.30353002       1.89539999      -1.14568678       5.83655355      -0.89995253
O        2.76292004       2.28795001       9.70372996      -2.83677581      -1.30879483      -0.95246364
O        9.28359003       8.09849001       3.14315998       1.43230821       0.16102604       0.85273600
O        4.94870002       4.78260995       1.14352004      -1.75073493       1.11606369       2.66812172
O        3.16511001       8.52707002       2.95501000       0.65943270       0.91044029       0.39701893
O        6.97416000       8.84068001       2.45443001       0.36076939       0.27516456       0.97316884
O        5.40634997       6.51834001       7.07608997       0.30369099       1.07562159       1.57159585
O        9.96454001       8.16848995      10.15009995      -0.21133697       0.95115615       0.88792966
O        8.01687996       4.02522000       1.43775004      -0.81264731      -4.11683045      -2.47050345
O        6.12747999       1.85409996       3.60276998      -0.13528092      -1.32539128      -5.06080961
O        0.80908797       1.45757995       1.13622996      -2.04514386      -0.81446818      -0.63163287
O        1.06720004       1.97618998       5.81663999       2.93770213      -1.32866239       1.86150018
O        1.69474997       4.40629999       5.07783997       1.56041835       1.48425218      -3.88037008
O        5.04689997       8.25492002       1.12652001      -1.02670775      -1.40549264      -3.36761309
O        9.34017000       5.90474996       2.10275000       3.12466155       0.29213474      -0.25149119
O        1.43693999       7.29654001       4.62744001      -2.64432873      -0.57297425       1.48424217
O        4.80744996       9.00048002       7.14544003      -0.51979386      -0.41120733       0.42338001
O        8.69591998       1.20000003       0.20690070      -0.45416112       0.24553501       0.36615582
O        2.01526002       9.94413999       9.97981004       3.20195256       1.26508172      -0.59332626
O        3.06528996       9.73654003       5.90731999      -1.90731553       0.11629016      -0.75557899
O        4.67458998      10.06159995       9.37179998      -1.67482726      -1.36097800      -0.10942862
O        4.24890995       4.36407003       5.76798999       4.73599996       3.77692999      -2.24345241
O        0.04430070       7.68895995       7.59732002       3.45147533      -1.01262513       0.00863415
O        6.95164997       6.19918002       1.69637998       0.69044775       0.29751308      -0.10334790
O        3.20834000       3.23597000       3.16226003       2.97318039       1.79493516       0.66425900
O        7.31542999       3.92093995       6.52264004       1.33194530       6.36392775       3.67109530
O        5.17822002       6.14013000       9.58724003      -0.48766839       1.35502686      -2.95079917
O        9.03345995       9.89719998       8.42712998      -0.59225015       1.57148502      -1.85205571
O        2.75356003       3.87034000       7.00921996      -0.36748735      -2.21020302       4.91363658
O        3.47382000       1.62892997       7.55260001      -1.06183852      -1.68828822      -0.41830275
O        9.66283995       3.06249997       3.53048995      -0.49083081      -2.39696293      -3.82787515
O        8.20939995       6.20604998       6.95092000       0.68204448       2.30114327       0.28253235
O        7.81282996       0.68265905       5.82950996       1.51101023      -5.97256060      -2.50057033
O        8.65367002       8.78471003       5.95543999      -0.13820036      -0.88209899       2.72233098
O        0.76611396       4.68762003       7.16392998      -3.42735612       1.33429159       1.46949429
O        4.62354001       1.67131001       5.40562001      -0.81699645      -0.08304498      -1.44088521
O        4.87420999       7.17266001       4.66099004      -0.48330123       2.69220026       3.17131964
O        2.55274004       1.16170995       3.39756998      -4.89320990      -1.96516820       4.42122789
O        8.39665000       0.65546896       2.95100003       1.98462962       2.42670883      -1.79422769
O        2.91912999       7.80800003       8.76387000       1.35670655       0.62605973       1.11616512
O        1.44724002       3.39953003       1.75103999      -0.48686174       4.47209511      -2.13880216
O        0.26140065       5.40640996       9.52919002      -1.97893703      -1.78577128       1.96713381
O        7.06827998       8.67920001       7.99658003      -4.03758866       0.45817312      -2.16428480
O        6.00119002       9.52222998       4.52109004      -1.05082033       2.91262638      -2.75480811
O        7.38733999       7.01565999       4.70541001      -0.41521808       0.48816381       0.16579382
O        3.14980998       6.02978995       2.79135999       0.58187981      -1.08874313       2.39537121
O        6.21586001       1.54393004       0.09610064      -1.37061102       2.40749670       3.79558359
O        2.70660002       4.64982996       9.35385002       0.21941347       2.76600788      -1.32028969
O        1.05697999       0.29570065       8.00834001       0.05207604       2.29361233      -1.82260492
O        4.22840996       0.25610071       2.09317003       2.05289385       0.72760817      -2.01699790
O        2.71364005       6.47273996       6.52684998      -0.82864614       0.33998948       7.86857376
O       10.15300003      10.17539998       4.72116996       0.80948293       0.12032331      -2.48445314
O        2.11819001       6.80382999       1.14221997      -1.64579743       2.80348854      -4.73564404
O        9.02094002       2.23253004       6.61260997       1.21557958       3.69423121       1.18829606
O        6.78549001       3.88886995       4.31177998       0.37725296       1.49197193      -1.40663142
O        7.99616001       6.15192996       9.40181995      -1.11889318       1.88398024       1.67098394
96
Lattice="10.10086847 0.0 0.0 0.0 10.10086847 0.0 0.0 0.0 10.10086847" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2710.48270084 stress="-0.14913172550894835 0.0065424416471425275 -0.00487909367076941 0.0065424416471425275 -0.14837756928527515 0.03211731058358981 -0.00487909367076941 0.03211731058358981 -0.1558193583147809" free_energy=-2710.48270084 pbc="T T T" config_type=wetmd 
Hf       5.83636998       8.17255995       6.06018998      -0.88453188      -2.23790150       2.97737519
Hf       9.54767996       3.44584997       0.51170798      -3.52294764      -2.74339266       1.69943642
Hf       6.30098003       5.98700999      10.04790002       1.31377886      -3.02384364       2.90290497
Hf       8.28436000       8.23054005       1.06909996       0.39393207       1.77566725       3.67545841
Hf       8.87593999       5.44830997       2.75579005      -0.00521785      -1.32676765       1.21536845
Hf       7.76744998       0.73344002       8.13565996      -3.57268755       3.62299539       7.30830948
Hf       0.48683156       6.33867001       6.08914997      -4.09184256      -1.13636772       4.01090484
Hf       6.27835005       1.08567003       2.12887005       5.06860468      -4.64414948       0.04983051
Hf       5.28445004       2.37106999       8.87307003      -1.52478817       3.71994269       4.66871568
Hf       2.82852004       8.23190003       6.99440001      -2.96794080       0.14160742       3.68742572
Hf       0.41053152       9.71145999       9.65299000       3.74847490      -0.36683021       4.62215557
Hf       5.43420996       4.23169996       2.82466999       2.07807577      -1.53578471      -1.36932525
Hf       8.69257003       7.77495997       7.72524996      -1.88301887      -1.12737751       3.58480138
Hf       5.55220003       8.94661001       9.37998999       0.35026291       0.68434114       0.74870344
Hf       2.94500002       8.84650000       0.82074203      -2.88403147       1.88938480       1.05475588
Hf       3.29264999       0.01463151       4.43941997      -3.68124129      -4.50947039      -4.40917329
Hf       2.34738002       4.89254998       1.36198999      -1.81164709       1.69593126       4.81960326
Hf       4.03366001       5.41333995       7.89122996      -1.07661832      -0.03766440       1.79530997
Hf       0.36423156       0.17273152       6.28530005      -1.86449384      -0.58704324      -2.60387132
Hf       6.72330997       1.59845001       5.45385999      -1.62065996       2.98649709       0.01308681
Hf       0.15373158       3.43684999       5.29084995      -2.97859037       0.52707760      -0.92949441
Hf       3.12214996       2.72901002       5.48210000       2.27863078       0.99914530      -0.95429809
Hf       1.13526004       7.39703002       3.17126998       2.21124658       4.37161992      -1.36066105
Hf       6.50831995       5.40492997       5.35767003       7.87098368       0.70806704       2.47104160
Hf       1.14284004       6.28625004       9.57362000      -1.89363203       4.59349789      -2.31481572
Hf       8.23466999       8.88444997       4.34485999       2.89864913       2.46063399      -1.69530684
Hf       5.09580996       7.97901004       2.95342000       2.76690034      -0.57125010       3.16862131
Hf       1.54769002       2.79215004       8.37981998       0.80967840      -0.44586094      -2.21319947
Hf       8.29297998       4.39633997       7.89191005      -0.64044087       3.96650624      -4.62203301
Hf       0.04123154       1.30204003       2.61657998       2.27121974      -3.37297756       0.39352330
Hf       3.44122003       5.49456003       4.81519996      -2.28449437       4.98098768       0.97581074
Hf       3.44958001       1.62632002       1.34865998      -0.58906905       1.23146066       3.43715072
O        5.11050996       6.02706004       3.99249998       1.29457187       0.75686200      -1.99390089
O        5.78120005       1.47276996       7.43910003       2.26917137      -0.76269742      -6.96219935
O        7.89580999       4.33863997       9.84528003      -0.76363930       2.23568417      -0.02135832
O        6.76704996       9.54820996       0.92853153       1.01829087      -1.51577126       0.30176470
O        5.44068998       4.57755996       8.98118003       0.50779767      -4.05477250      -0.91483082
O        8.36923002       2.59956001       8.29933999      -0.39961925      -3.78504641       1.25081948
O        8.68357996       5.34762997       5.93204995       2.98004495      -1.71771416       1.20753287
O        5.50099004       2.55216997       1.39178998      -0.82247784       2.48674816      -3.35768675
O        0.63631896       9.21745005       1.85694002      -1.28903584       1.03500655      -2.23000387
O        3.42112001       3.50971998       1.29461003       1.61370494      -4.05648004       0.43969877
O        0.03823148       5.73389001       4.24888002       1.68831924      -0.31929561      -1.47688945
O        4.74878998       5.43021002       1.52420004       2.69337378       1.30086110      -1.29442606
O        2.83454995       8.70460997       2.89729998      -0.32849780       0.41050773       0.28235618
O        7.05640005       8.18201002       2.79124995      -2.11753744       0.88168661       0.01654429
O        6.96282005       6.20404998       7.24663001      -1.01076641       0.91493820       1.43105132
O       10.03320002       7.83092000       9.89174999      -3.41924604      -0.18795636       2.66387913
O        8.55882999       3.63288997       2.07844005      -1.14497560      -0.52120371       1.44117930
O        6.09026996       2.40064998       3.62803004       2.00350335      -1.99943911       3.30296200
O        0.90364299       4.21540998       9.64678999       2.29370476      -2.95071037      -2.50783524
O        1.47283995       2.03431996       5.96423001      -2.98305757      -0.79873468       3.00589924
O        1.87200001       4.24453998       4.95594000      -1.67093056       0.60117995       0.63688132
O        4.65763005       7.98134001       1.25688995       0.14076376       0.29222226      -6.94590805
O        9.31656997       7.77017004       3.24005002       0.08993542      -3.50927415      -3.62855743
O        1.97724995       7.22116996       5.32867003       0.73456649       0.58038993      -2.48423933
O        4.55990000       9.15911996       7.40311003      -0.03351428      -0.53486185       1.36617391
O        9.32211000       1.37713998       0.55703148       1.65346217       0.44230468       0.03240902
O        2.02494999       0.71004499       0.70773149      -3.75449831      -0.79862946      -1.42468463
O        2.19005000       9.95229005       6.27475000       3.60342908      -1.80759104      -1.30559940
O        4.26398001       0.19723158       0.35893153       2.39504454      -1.26229427      -2.10509522
O        4.97914998       4.62806996       6.05897999      -3.71019166      -1.57322016       2.46472718
O        0.51533803       8.32772000       7.58343003       1.05984092       2.85073868      -2.43425609
O        7.81224995       6.32573999       1.47435003      -1.91953936       1.04006116      -2.50494223
O        4.01529996       3.82425001       4.05965005      -0.03756908      -2.14949474      -2.22809895
O        7.24442004       3.58459004       6.06666999      -0.60498456      -3.97890332       0.84437563
O        4.96317000       6.90854000       9.18934004      -2.77442373       2.68211481      -2.75751895
O        8.88870001       9.51828997       8.72626997      -0.76528465      -0.59930837       1.45962352
O        2.98350998       3.81862999       7.06253996      -0.44629084      -0.10600340       3.17216904
O        3.32686002       2.32485003       9.03260001       0.99702581      -0.68383659       0.86736279
O        9.71183999       1.65557002       4.54524001      -1.37275298       3.44042224       1.37190564
O        9.58723002       6.15915000       8.34784002      -1.00649017      -3.37679111      -1.21610312
O        6.34115998       9.68743002       5.14869003       1.41632934       3.59442127      -2.79921693
O        9.26551998       7.84077996       5.94818003       0.43396812       0.89825962      -3.17525823
O        0.06803157       3.77535999       7.36516996       1.57808370      -0.21602236      -2.66520809
O        4.23437002       1.18081001       5.43650003       4.49091307       2.60343521       1.79465959
O        4.14567995       6.83882997       6.51313999       1.19116112      -1.36683125      -0.17793378
O        2.15086004       1.34586002       3.50117000       2.21499139      -0.41109459      -0.05922504
O        8.38462001       0.32193155       2.83622003      -2.92926657       0.74492336       0.29787925
O        2.11774000       8.36997001       8.98682005       3.98282785       1.61611138       2.67593884
O        0.82602195       3.11435997       2.41006005      -0.12927560       0.42290754      -1.99512402
O        0.29403305       5.39360003       1.23628004      -1.26787621       1.75226868       1.96922383
O        7.06890997       8.97561001       7.38738995      -2.09280247      -0.32307897       1.24918159
O        4.20899997       8.19279997       4.63208000       0.18172933       2.30538383       3.87290026
O        7.40510001       7.31085001       4.88042995      -6.10663036      -2.81824987       2.68046016
O        2.37454004       5.79559005       3.11673004       1.53764981       0.33353989       1.21180406
O        6.25905002       0.84643904       9.58171999       1.14833667       2.11902122      -1.72610464
O        2.90235001       5.38217999       9.77178995       2.77810410       0.64946911      -3.16481620
O        0.79197597       0.87583156       8.31693005       0.98601169       3.87180153      -2.69326450
O        4.73330999       0.15713153       2.87274002       0.02591393       0.52533861       0.14017288
O        1.97075004       6.22338001       7.75786001       1.34466576      -0.39669487      -3.32480169
O        0.23743152       9.52549997       4.40644003       1.00557874      -0.15349589       1.88594050
O        2.13546996       7.27963005       1.22198004      -3.54489127      -6.74175683      -0.19163117
O        8.32907998       0.66285505       6.47241995       2.23668445       0.71071994      -8.37796492
O        7.35365002       4.68149001       3.77855005      -2.03406751       0.31734706      -1.71166073
O        7.21222998       7.76873996       9.55626005       0.60808933      -1.62810342      -0.28924744
96
Lattice="10.05950488 0.0 0.0 0.0 10.05950488 0.0 0.0 0.0 10.05950488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2707.08466582 stress="-0.20072166071766961 0.015888274925201055 -0.0067842579768593765 0.015888274925201055 -0.13790312769616966 -0.012275856990210802 -0.0067842579768593765 -0.012275856990210802 -0.1760970152835724" free_energy=-2707.08466582 pbc="T T T" config_type=wetmd 
Hf       5.37604003       8.90709001       6.26453001       4.20231459       6.53786782       3.80069197
Hf       8.94579999       3.16710997       0.16939512      -0.33189940       1.79610837       4.82601111
Hf       6.39945996       5.43465999       9.85994995       4.81793452       2.38578512      -2.29692794
Hf       8.25590999       8.39337001       0.81466196      -1.92156265       1.09924405       6.27549633
Hf       8.40639999       5.10657004       2.72114003       4.77731974      -0.73208428      -0.89898553
Hf       8.41660002       1.05627004       8.01446005       0.98458453      -2.32398628       0.00682588
Hf       0.78019096       6.28534000       5.95998001      -3.64122526      -1.19143633       1.07144048
Hf       6.79954005       1.44304996       1.81523001      -1.37816792      -5.30367139       2.86367302
Hf       5.30999999       2.22987998       8.61647001      -0.43948005      -1.64270607       2.21670603
Hf       2.69673004       8.69845005       7.30208001      -2.13999699       1.89247790       1.81156504
Hf       0.66601296       9.39055998       9.45345995      -1.23084574       0.79416636      -1.95098153
Hf       5.28120003       4.25621997       2.39906999       5.04921990       0.71068071       2.70321084
Hf       8.35567000       7.57826996       7.88778000       4.36086923       1.34857504       2.34270875
Hf       5.62044003       8.87044998       9.52344000       1.26752154       0.82379179      -2.59391167
Hf       3.33911000       7.67782003       0.83269896      -0.52335897      -1.40054683       1.44088578
Hf       3.64456999       0.30789509       3.94786003       0.44149064      -4.29934927       2.51246982
Hf       1.67904001       4.41257003       2.30496996      -3.43422347       2.42246585      -3.64289160
Hf       3.59684005       5.44236999       8.02350998      -0.43712905       0.51179921       1.37609793
Hf       0.59379004       0.52186599       5.88841005       4.27834657       1.45884546       0.31559792
Hf       6.46932996       2.23039996       5.35636002       4.70512564      -3.52097836     -10.96609521
Hf       9.69091003       3.31592998       5.22218000       3.75402320      -1.31274280      -2.22403753
Hf       3.26294999       3.30385999       5.77382997      -0.91749298      -3.17518900       1.63992908
Hf       0.95174998       7.64822999       3.23947996      -1.02437229       1.61420352      -4.03776445
Hf       6.65792998       5.72551005       5.67670002      -1.34116668      -4.58038258       1.43096284
Hf       0.66633597       5.95089999       9.43778000       1.81780409      -2.16010362       3.29709889
Hf       8.16900000       8.85333997       4.96914996       2.29983118       1.29928946      -2.80091970
Hf       6.05819005       7.59263996       3.09816001       5.13418295       2.69090684      -0.76935000
Hf       1.48778005       2.28138002       9.40296003       1.61984449       1.29163175     -10.30720219
Hf       8.93955002       4.26980996       7.68250997      -3.19882907       5.45354343      -2.09956281
Hf       0.16589512       0.76376801       2.57866998       2.11590409      -1.95778584       0.42308484
Hf       3.42910002       6.50080997       4.78550002       1.70372009       1.47383452       3.80407069
Hf       3.28909998       1.59906000       1.19932998       4.30290485      -5.23877370       5.84007054
O        4.73570004       6.41913997       3.46945996      -3.81181621      -4.56075243       0.05758033
O        5.43289997       2.60502005       6.60293004      -5.33793712       3.87382357      11.72555945
O        8.61581997       5.10833005       9.45428996      -2.74760400       0.92334701       1.18833905
O        6.76442996       9.74906001       0.87542600       2.70410834       1.16511814      -1.49155875
O        4.98191004       4.40980004       9.11200997       0.36149793      -2.85408013      -2.45188952
O        7.63789999       3.09667000       8.65931002      -2.19885182      -2.70995116       0.40046817
O        0.52159509       4.49319998       6.62482998      -0.15391119      -2.44972915      -3.72415549
O        5.62245002       2.42401002       0.79653101      -1.37425171       3.05229260      -1.16806582
O        9.88265999       8.84980998       1.83266001       3.17961672       1.30566120      -0.51282013
O        3.54370001       3.77385001       2.23000995      -3.85823986      -3.40901585      -0.74091546
O        0.17209509       3.89904005       3.46038005       0.79227465      -0.18295703      -0.35901057
O        5.23919002       5.79475002       1.18302001      -2.60669255      -0.16566567       2.04709902
O        2.77395002       8.37263003       2.84649997       0.07225568      -0.70811804       0.60554598
O        7.60959003       8.96208995       2.76658002       0.25894414      -0.49836793       4.84429954
O        7.40982003       5.91131001       7.61376995      -2.23637185      -1.69126317      -2.54246959
O        9.53602997       7.32710997       9.94902003       2.88277343       1.18255015      -2.74899910
O        7.20915997       4.41756004       1.25854003      -0.13369815      -5.13382643       0.23514291
O        7.03670002       2.63610995       3.44411997      -0.32870740       0.92861084      -1.42222667
O        0.18159509       3.92921001       9.01701002       5.83142283      -3.86540028       0.15359885
O        1.45080996       2.25479999       5.49825004       3.41472036       3.83895644      -0.83757498
O        2.62119996       5.30928003       6.26458000       0.83208240      -1.49216428      -4.98390058
O        5.31915997       8.10911003       1.52684000      -3.54807551       0.67041512      -3.31713000
O        9.48701997       6.22362001       3.94072996       2.28124849       1.72300339       0.00776418
O        1.98709997       7.66619999       5.72087000       2.02018510       1.79559608      -3.68485827
O        4.45274004       9.86779999       7.87216000      -0.63244217      -1.00729564      -1.82795467
O        9.79361004       1.39353003       9.32913000      -1.37201206       2.38760082       1.82731639
O        1.62995003       0.44462700       0.67090701       2.22408453       0.76560010      -0.00717679
O        2.35980996      10.05760001       5.65087999       2.74730584      -4.14333493       1.04328165
O        4.78408002       0.20629510       0.19149515      -6.91437220       3.40020576       1.41829706
O        4.84073002       5.27435001       6.18256003       0.99928671       0.37924041       1.73223952
O        0.33159508       8.87982996       7.45592002       2.12461798      -1.86892348       1.26698212
O        7.88550001       6.58800998       1.72110996      -0.20732867       2.55594345      -0.14892878
O        5.01739001       3.84957998       4.45683004      -0.04584071      -1.23599518      -1.48571932
O        7.93434997       4.10587001       5.60120998      -1.68472332      -0.74406773       1.00672058
O        4.20100999       7.17896998       9.09721999       3.03090802      -0.71397493       1.01684322
O        8.75312004       9.47506002       9.26396000      -1.75839837      -0.94175529      -1.43259994
O        2.62393000       3.21675001       7.58721004       2.48324744       1.17306060       0.25586733
O        3.49283000       2.27874001       9.61502002       0.33919951       0.95206774      -2.76413521
O        9.69872999       1.60591998       4.30623000      -2.16678402      -1.66059846      -1.12240274
O        9.95691000       6.27797001       7.66923001      -4.23467742      -0.29879810       1.20810639
O        6.81931995       0.14989507       5.01171001      -2.03487786       3.11638996       1.39562613
O        9.19130996       7.46216999       5.85552995      -2.44935921       0.54759679       1.11817484
O        9.51056001       2.45884005       7.04764999      -1.46414181      -1.53453708      -0.74849083
O        4.19065997       1.35928999       5.34978995       1.69836999       3.65450010       0.93630339
O        4.32904998       7.50861996       6.67827996      -3.84022309      -3.26734209       0.63364194
O        2.15937000       0.70803896       3.02226004      -4.28987520       4.13909410      -3.51142897
O        8.76673004       1.41153997       1.51673996      -1.43748802       2.35969523      -1.00626476
O        2.39630997       8.53759997       9.38215003       0.14497525       0.06057558       0.29409717
O        1.01806002       2.53138004       1.11530002       1.03444985       2.33899527       5.18342189
O       10.00540003       4.67227999       1.24229996      -0.22981022       0.89782675       0.61631708
O        7.05031998       8.87002999       7.35199005      -0.34284683      -1.10846905      -0.78721293
O        4.72021997       8.87411999       4.60370002      -1.54286380      -3.02723998      -6.07848223
O        6.57067001       7.51725001       5.27740005       1.14427383       2.95374830      -1.10521200
O        1.85024000       5.88524000       3.76770999       1.47432978      -1.56456231       0.49954789
O        6.72576002       0.66009204       8.64273005      -4.72604802       3.20889156       0.75908311
O        2.41794001       5.06013003       0.01949512       0.52976571      -1.48254052      -1.06304734
O        1.43883000       0.76550700       7.89331997       1.64995668      -0.25844685       2.05833337
O        4.89371997       0.65408098       2.61764996       1.37694660       2.98844046      -2.22915442
O        2.00085001       6.55074998       7.93368001       0.45989682       1.85463369       1.15975378
O        0.19649513       9.30807998       4.05446996      -1.27901361      -0.01317714       2.57809317
O        1.64292005       6.80410998       1.27609004      -1.17296110      -0.03775325       1.96286035
O        8.89864999       0.18359512       6.35438995      -5.22792817      -1.40195677      -0.57481645
O        6.97733998       5.73715000       3.69269999      -3.60124625      -0.72586143       1.94938674
O        7.12721997       7.36368996       9.64993003      -2.77451640      -0.20104034      -2.71705790
96
Lattice="9.99935706 0.0 0.0 0.0 9.99935706 0.0 0.0 0.0 9.99935706" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.1990599 stress="-0.17855739365810624 -0.005127971050967916 -0.005030371130977871 -0.005127971050967916 -0.14984144364191687 -0.014072011392066371 -0.005030371130977871 -0.014072011392066371 -0.195466844587725" free_energy=-2713.1990599 pbc="T T T" config_type=wetmd 
Hf       5.70177999       9.39341002       6.27534001      -2.82470403       4.37601762      -4.03414791
Hf       9.28274004       3.21559004       0.65111203       0.81800580      -1.67543567       0.80595264
Hf       6.66583000       5.44143003       9.88594995       1.13231278       1.62379616       1.61312979
Hf       8.09734996       8.41491004       0.92124497       4.14842124      -3.97612271      -3.48788810
Hf       8.35571004       5.56736003       2.86663998       2.46942657      -0.23841911      -2.61486606
Hf       8.26136001       0.84073304       8.17717002      -1.13494021       1.08211054      -0.72364166
Hf       0.71248999       6.01180995       5.89333997       3.47418021      -0.32510253       3.06269835
Hf       6.36112999       1.12838005       2.19045996       4.20920823       4.49190469      -0.41697165
Hf       4.86639000       2.07219996       8.88556997       4.79630517       3.56253831      -0.38665402
Hf       2.64556000       8.40833996       7.65968000      -0.47934188      -1.73409733       1.34954028
Hf       0.94893898       9.48527001       0.21664297       2.11503446       2.01691834       0.64925849
Hf       5.18471003       4.45026996       2.70779999       0.86381068      -0.55099472       1.13130535
Hf       8.53089998       7.56354998       7.75045996       3.87848661      -0.20716164       1.53435777
Hf       5.31748000       9.26326999       9.55626005       0.14268746      -6.73652619      -1.87776893
Hf       3.89813996       6.67101997       0.17604298      -2.42293021       1.20600898       0.59280503
Hf       3.20376000       0.00404294       3.56428002      -0.72684069      -4.00615511       6.20792814
Hf       1.43900997       4.63087004       2.73660004       0.27422884      -2.30924047       0.19819348
Hf       4.26104002       4.81671999       7.45091002       0.06112345       4.08702702       0.29338610
Hf       0.85335303       9.89141000       6.02070998       7.39028079       5.74878058      -1.98156469
Hf       6.56517997       2.75463998       5.19632999       1.56838817      -5.48737961      -0.31555452
Hf       9.84558005       3.24301998       5.15260000      -1.26806729      -4.92983011       4.10323108
Hf       3.23942001       2.66555001       4.90329003      -0.61085357       1.28712994       3.56506748
Hf       0.69254297       7.73489996       3.13542000      -4.14971236       0.81693479      -3.07107256
Hf       6.84136001       6.07202998       5.63246004       1.89940496      -3.82029308       2.46017058
Hf       1.02519998       5.78496004       9.87360005      -6.71520094      -3.75080497      -6.77320645
Hf       8.23075998       9.19115003       4.99725999      -2.29483751       2.28245032      -2.67033319
Hf       5.88082997       7.97304005       3.07337999       1.70222323      -1.33680425      -2.48878583
Hf       1.80570000       2.26402003       8.30116005      -3.46329453      -0.15782808       2.32248105
Hf       8.35386996       4.04068999       7.69441996      -6.13707225      -3.15179004       0.72384178
Hf       9.89157999       1.05993005       2.92080000       0.40847587       4.42516348       0.55233436
Hf       3.69083999       6.94437999       5.03458999       1.67714968      -1.95058109       2.27303857
Hf       3.21151001       1.95448003       1.54486997      -1.67326113       3.08202543      -5.32139242
O        4.41661002       6.34304995       3.33257002       0.58720314      -0.92609239      -1.00986378
O        6.39141004       4.02282004       6.47607000      -1.89278858       2.13643709       2.01086475
O        8.48445997       4.60419996       9.56434003      -0.17862848       0.94766047      -2.44253132
O        6.94976004       9.95351001       9.54226005       4.48986819       2.78980943      -1.32011702
O        5.71202003       4.34043002       8.62778005      -2.41395109      -0.89436700       1.48207045
O        7.12181998       2.47654996       8.36782996      -2.35926884      -1.62148214       2.83584156
O        9.84242005       4.35263003       6.70565004       4.94204588       4.66215054      -0.20037565
O        5.25516000       2.48296005       1.03810995       0.48861777       2.25862380       0.62600947
O        9.24073004       9.76409999       1.70930999       2.99090598      -0.75135766      -0.87109941
O        3.22385001       3.65226997       2.79646999       3.87738963      -0.96525295      -0.06720296
O        9.88908005       3.25136004       3.37384997      -0.54003318      -0.53602890      -4.52233640
O        4.83123996       5.25783003       0.94604397       1.56068463      -2.11593824       1.21890086
O        1.88992998       9.69293996       2.25911004      -1.08812589      -3.21073200      -1.31251961
O        6.69460005       9.35788001       1.51025999      -4.71429351       0.37182511       4.35936872
O        7.37673999       5.95167002       7.52503995       2.31558815      -1.27042349      -0.24732150
O        9.89943998       7.23186000       1.33851004       0.76862335       1.37337335      -0.31895890
O        7.52467998       4.35830997       1.67266995      -2.60599817       0.28140781      -1.87560094
O        6.57540001       3.00081995       3.21769001      -2.84229921      -1.16998009       1.45023652
O        1.09505999       3.74254996       9.32945003      -1.78894569       4.04668814       0.72192241
O        1.22521002       2.18253997       6.46219999       0.76943974      -1.61754812      -3.12790494
O        1.79166000       4.27774005       4.83291995      -0.54573365      -0.39733588       0.71936343
O        4.79359998       8.08673004       1.28142001      -1.76381419       0.78805825       0.95793903
O        8.61006999       7.98352997       3.49800998      -0.43904903      -2.69693000      -2.86291844
O        1.86109004       7.04675001       4.44954000      -0.18246294       0.76375136      -1.37788163
O        5.15712001       0.47054294       7.77386995      -1.90649580       0.75866279       2.93897925
O        9.65903004       1.99708999       9.16337001      -0.62355215      -2.87012517      -1.36562716
O        1.70441001       1.26999004       0.46084297      -0.84813766      -3.07789360      -1.34966483
O        3.04595995       9.69016004       5.90475004      -3.90548621       1.22568001      -1.96700702
O        4.40044996       0.65184299       0.23174290      -3.02533090       0.32631835       1.07241754
O        5.08949995       6.20914996       6.33783999      -0.09252276      -0.99096035      -1.59729396
O        0.93275203       8.18513001       6.81259996       0.31824848      -0.52974946      -1.83528210
O        7.12867004       6.83636003       1.69248998      -0.39705732       0.28691213      -0.23616848
O        4.40757000       4.14699996       4.81055999       2.05162274       0.73216986      -0.14674838
O        8.03868003       4.20131996       4.99609996       1.87272161       1.52153198      -1.03309714
O        5.42108003       6.99432998       9.01882001      -2.34295818       0.16926937       0.36248545
O        9.37735995       9.11232999       9.18002004      -1.47619115      -0.41060031      -1.19341184
O        3.57814003       3.10169997       7.32731997      -0.98292364      -3.24234988      -2.64580860
O        3.18864998       2.77031997       9.49404005       3.42176614       0.61860700       3.78670438
O        8.66214004       1.32104996       4.54473998       2.92984647      -0.47176722      -3.18927682
O        0.36754297       6.59112000       8.23166002      -2.55141272      -0.41081970      -0.85218114
O        6.49161000       9.82570003       3.88395997       0.37947557       0.93834264      -1.26658652
O        9.07121004       6.88956001       5.68574002      -4.23083465       2.60290851       1.72878714
O        8.73148998       2.16907003       6.88096997       2.58166236       4.11971209      -2.75872265
O        4.90797003       1.60440004       5.35580003      -2.80518284      -0.10193939      -1.11863047
O        4.32125995       8.19159000       6.90814002       0.98904149      -1.29518139       1.27548374
O        1.76348001       1.31443998       4.01102000       1.47516309       1.57242959       0.73912283
O        8.30984999       1.91036997       1.68611999      -0.55512152      -1.71532108       1.07515052
O        2.35598001       8.18006004       9.80780998       0.80047656      -0.05904268      -1.00636525
O        1.41011003       2.88032000       1.81848997      -1.54691470      -0.11414921      -0.29611120
O        9.84124003       4.83642003       1.52178995       2.74994751       2.33853007      -0.14031616
O        6.95178001       8.64863001       7.46227999       1.30157980      -0.00209568       0.04343400
O        4.33575002       8.55941005       4.28918001       0.66747385       2.34528436      -1.73047412
O        6.59725001       7.92883999       5.05025998       0.00455750      -0.41079568       1.21865524
O        0.05144289       5.63263003       3.91067995       0.96562560       1.90916593      -0.57227794
O        7.18783004       0.82766198       6.07026999      -3.12049473      -2.14239502       1.30916844
O        2.68944997       5.80445998       8.74116996       3.53305010      -0.79410109       1.09431790
O        2.03071003       0.21644298       8.25073999      -1.57739895      -0.50597848      -0.42478344
O        4.55300005       0.97402197       2.78596997      -2.74769404       0.65622859       0.46529891
O        2.65774001       6.33643998       6.57980003      -1.16948460      -0.97634075      -0.03163904
O        0.20574297       9.33880003       4.15941996       1.63899626       1.28033737       2.36329620
O        2.09722995       6.06207002       1.21254004       5.89091522       0.56403991       9.02191760
O        9.16669000       9.71691002       6.59925998      -2.76280374      -1.33203345       3.67197001
O        6.79495000       5.88975000       3.73153997      -5.76340056      -0.20485508       0.54569293
O        7.64555001       7.11427997       9.39277996       2.29615688       1.70180811       1.94383518
96
Lattice="9.94127447 0.0 0.0 0.0 9.94127447 0.0 0.0 0.0 9.94127447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2703.68131235 stress="-0.2059177753669042 -0.02102156920950622 0.03821690703452312 -0.02102156920950622 -0.20787926368173856 -0.018030840024101293 0.03821690703452312 -0.018030840024101293 -0.2476548784002828" free_energy=-2703.68131235 pbc="T T T" config_type=wetmd 
Hf       4.98010004       9.50001997       6.52561997      -5.08813681      -6.41181559       3.36933106
Hf       9.36321004       2.84291004       0.23762549      -2.40784161       1.71290514       1.35412773
Hf       6.73241996       5.74496002       9.86170998       0.87504188      -1.13305842       3.97852942
Hf       8.06689996       8.93240004       0.52456805       0.64087328      -1.77972012      -0.23490339
Hf       8.82733995       5.57339997       3.03361997       2.73844541       0.08209911      -3.99298229
Hf       7.80152002       0.95733002       7.75578996      -2.32083519      -2.83315451       7.24355250
Hf       0.42946902       5.84047996       6.12322005       0.21457630       1.84065987      -6.36595653
Hf       6.98396999       1.61791001       1.96690998      -3.04223620       0.70284966      -0.79739750
Hf       5.00715999       2.64121003       8.94031001       1.36390956      -3.23950503      -0.53277233
Hf       2.22171002       7.99977001       7.83773002       1.33755344      -0.59138555      -2.92261040
Hf       1.05187999       9.17551997       0.34042552       0.71733114      -0.23866462      -4.25748993
Hf       5.66822004       4.18098003       3.03085997       0.39582626       3.73660511       0.47369327
Hf       8.55192003       7.73249000       7.52513002      -1.92374763       1.47380655       2.85301813
Hf       5.06026001       8.59976996       9.81703001       1.19700717       5.43821392      -2.16206076
Hf       3.50187000       6.43064998       0.64557205       1.21272454      -0.27703352       4.73516715
Hf       3.44101002       9.71371999       4.05637003      -4.54297341      -2.89464642      -3.59502572
Hf       1.95983001       4.26369999       3.00607001      -2.42754978       5.97829881       0.67041651
Hf       4.03460998       5.39766001       7.82610002       3.62773486       5.21700683      -0.60742370
Hf       1.09794000       0.18882556       6.09800997       0.89750636       0.36063981       0.77281826
Hf       6.08656001       1.85690998       5.09415996       2.19118886       3.38637346      -2.36728067
Hf       9.57267995       2.76926001       4.84975999      -2.12729138      -3.26317441       5.03697187
Hf       3.32437998       3.04292003       5.55165999      -3.12655692      -0.19089897      -4.48515045
Hf       1.12135001       7.85903000       2.82681999       1.48795834      -1.18541116       2.56902771
Hf       6.65801995       6.44199000       5.49083997      -3.17779424      -2.95220742      -0.96055009
Hf       0.13612557       5.78911996       9.61235001       4.72830356      -0.76260104       3.77837329
Hf       8.73996997       9.03663997       4.61480999      -2.93801554      -2.05469919       1.90241420
Hf       6.15156004       8.19287002       2.96398999      -1.99697600      -0.56966250      -1.21579904
Hf       1.79220004       2.13590002       8.47261997       3.42732798       0.16204231      -0.16083559
Hf       7.89014996       3.88350002       7.35434002       2.22382614      -2.41972593       3.03859223
Hf       0.74782551       1.18568000       2.67884998      -1.99609673      -4.90738484       0.89680320
Hf       3.59440000       6.61049997       4.91513003       0.10715071       4.00380164      -3.77009368
Hf       3.40541001       2.05903001       1.21767003       3.42681252      -2.43623835       3.54884733
O        5.16151000       6.42445001       3.75754000       4.47491610       0.90005891       0.75877754
O        5.29135001       3.85106999       5.16907999       0.16369370      -1.93168399      -0.39202806
O        8.53015997       4.51240999       9.24966001      -3.29573396      -3.18851052      -0.11153223
O        7.49945996       1.40188999       0.10012553       1.27922329       0.48032658      -1.93090128
O        5.39432998       4.61171001       9.08747000      -0.79697247      -1.14587624      -3.70918208
O        6.41983000       2.65890997       7.63408003      -0.14731259       0.69734443       1.00892452
O        9.88261002       6.29711004       7.78171004      -1.32278821      -4.77309099      -1.32876424
O        5.62482996       3.14133000       0.81466895       1.26827702      -3.01646854       5.03408092
O        9.46045002       0.12162553       1.42824004       2.52301494      -1.45846449       0.32256379
O        3.74474995       3.35207001       2.83155004      -0.12912896      -2.14498104      -2.05925086
O        9.51721996       3.68892999       3.39271004       0.27240824       4.60861777      -3.03079800
O        4.86512999       5.35864995       1.74760000      -2.14215949       2.02000809      -4.22373522
O        2.17294996       9.60229003       2.23498997      -3.40001576       0.91783130      -2.04268345
O        6.65354002       9.66792998       1.76217003      -0.17157704      -1.35849916      -0.05945939
O        7.40770001       5.58455000       7.10410999      -2.92399006       4.58623668       1.13537608
O        9.80948995       7.56896995       1.24337995       0.65565886       0.80869625       0.91355869
O        7.39631000       4.91924999       2.07218997      -3.63406216      -1.56373907      -7.89354929
O        7.08017001       2.79485998       3.72324001      -1.86892755      -0.69022314      -3.28432129
O        0.88278000       3.75572999       9.14296995       0.85971302      -0.64013849      -0.52448266
O        1.51488998       2.31851000       6.64585999      -1.67402551      -2.87161356      -2.21099854
O        1.43017004       3.40471005       4.77063997       3.38796594       2.44751111      -1.57293574
O        4.45869997       8.09643002       1.56096997       1.05251550      -1.25909396       2.16956442
O        8.18364999       7.66311998       3.18783001      -1.14063576       2.04511057       0.44645924
O        3.05897002       7.82041997       3.27890004      -0.16066108      -0.76413971       4.45879440
O        3.73400999       1.54224001       7.65844003       0.47784651      -1.18780036       1.15060685
O        9.11641999       2.10123996       8.29769996       3.80006098       4.38712576       1.31689212
O        1.89694995       1.02802004       0.21942550      -0.58062997       2.36815706       1.26819275
O        2.78735004       8.61613996       5.83514001       0.65077300       2.84595095       1.69410045
O        4.89392996       0.65039198       0.17702557      -2.18338014       3.18735545      -0.78592088
O        4.88615996       6.63918999       6.39668999      -0.44107878      -3.35019259      -0.34123622
O        0.28823503       7.99855996       6.58430998       2.28414812       3.73129244      -0.72200867
O        6.79144001       7.39226002       0.91600802      -1.50034169       1.47875779       2.77843096
O        3.23921000       4.84476002       4.28800998       0.19604323       1.38713126       2.49448445
O        9.43912996       4.20798998       6.21592999       1.37522230       0.38324651       0.43080744
O        5.03446002       6.80708996       9.11911000       2.66293441      -5.17432406       3.75105094
O        9.11304999       9.42168998       8.85495999       1.20081667      -0.34508675       0.59363670
O        3.63704996       3.79327997       7.12640996      -0.19637905      -0.21049002       3.41108050
O        3.35633998       3.34675003       9.69988999      -3.07242020      -0.78470798       0.43842480
O        9.46971996       0.82482098       4.23632003       0.26999716       3.17870627       0.10511645
O        0.83118201       7.60877004       9.06688003       0.10652472       1.76651825       2.71272946
O        7.12601002       0.15552557       4.17101997      -0.61927624      -0.25528688      -0.99527979
O        8.47757997       7.01674995       5.57000999       4.28534271       0.36455165      -0.16513445
O        7.88592999       2.64429998       5.87998997      -1.50217287      -2.98124271      -0.55404611
O        4.14008998       1.37864998       5.18924000       2.30808627      -2.41664151       2.71795814
O        4.21137995       8.02135997       7.90756002      -0.19022619       7.12694920      -4.04929188
O        1.94728004       0.97202799       4.27820997      -1.18171539       3.17422629       2.16669417
O        8.75977000       2.07985996       2.12344002       2.84948798       1.27417705      -1.73338615
O        2.96949000       8.38360003       9.62870002      -1.03505815       0.11255271       4.25709189
O        1.55216001       2.71063005       2.10463004       1.28627610      -1.30811537      -4.43401764
O        0.03964550       4.64243998       1.26055997      -0.26513482      -0.35164487       1.94188627
O        6.90179004       8.91148002       8.84512002      -1.42122515       0.63655381      -2.31601853
O        5.03740999       8.85650000       4.71307005       1.56073700      -1.45292395      -1.17982178
O        6.70925997       8.22698002       6.20492003       1.75851016       2.95273246       1.97357359
O        0.53892554       6.22227004       3.84458997       2.12538350      -0.20333156       3.28379810
O        6.32325996       0.74282555       6.60230001       0.38933073      -0.77580058      -0.23504651
O        2.59772003       5.89613996       8.89374995      -2.32563823       0.15417993       0.94190942
O        1.55671998       9.91899995       8.10704004      -0.07493774       0.15861189      -1.81477679
O        4.28961003       0.92633303       2.99434000       4.03856986       2.71720791      -5.67799035
O        2.29875002       6.22024003       6.25543999      -0.48510266      -1.34968725       4.12111131
O        0.86042804       8.96743001       4.51933002      -2.28195395      -3.30198977      -3.24713781
O        1.99235000       6.32420995       1.99473998       1.60241801      -3.49576899      -3.57506618
O        9.08914998       0.39762553       6.65012002       3.17402021      -3.41901125      -5.67502701
O        7.42297001       5.33135996       4.08835002      -3.34554216      -1.69489580       5.91928774
O        8.47693001       6.71335001       9.46624996      -4.52475910       4.01342420      -1.63448681
96
Lattice="9.91668048 0.0 0.0 0.0 9.91668048 0.0 0.0 0.0 9.91668048" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.44324674 stress="-0.22339193372531332 0.03019990470578711 0.006854227784522669 0.03019990470578711 -0.2404787827309682 -0.00269017850719096 0.006854227784522669 -0.00269017850719096 -0.22773467801434544" free_energy=-2705.44324674 pbc="T T T" config_type=wetmd 
Hf       5.36126003       9.01478001       6.59315004      -0.88245819       4.65291952      -0.90292903
Hf       9.40526001       2.73808999       0.28081957       2.06139307       3.75435498      -1.15240197
Hf       6.46038998       5.56784997       9.85740997       6.82216608      -3.88498338      -0.66398181
Hf       8.30379002       8.28360997       0.66648601       3.53524556      -3.24609850      -1.42843611
Hf       8.06099001       5.67808002       2.67847001       3.32448942      -1.54055283       1.06283189
Hf       8.03552001       0.71988198       8.35359000      -3.18939455       3.24461707      -6.77649420
Hf       0.51141948       5.90746999       6.02021997       5.13945028      -0.69798547      -5.58161177
Hf       7.03513004       1.41355001       1.85919998       2.69329711       1.28930748      -1.40791451
Hf       5.00002005       2.06547001       8.52814004       2.58249044       0.13642315      -1.79847186
Hf       2.28175004       7.73365001       7.95688004       1.52698372      -2.64597672      -3.19091266
Hf       1.55584000       9.82698996       9.78944005      -5.38213616      -0.19875495       2.60760207
Hf       5.16035998       4.39873998       2.99513996       1.43809274       3.43451288       2.47364020
Hf       9.08760999       7.72326000       7.74918002      -0.99511793       0.44805482      -0.37831291
Hf       4.71792004       9.26004004       0.09991948      -1.14012631       5.79764491      -4.44199428
Hf       3.66726996       6.75282000       1.06737000      -2.44144178      -4.17431454       0.56142853
Hf       3.28290002       9.73069998       3.69653001       7.74373791      -1.92288802      -4.20935775
Hf       1.43111999       4.57512004       2.72641002      -3.75920652      -2.61733832       1.37145759
Hf       4.23839003       5.26734995       8.03281999       1.59654386       3.94764030      -2.43403784
Hf       0.79102395       9.80562001       5.83612999       4.36826348       0.27156457       0.27805766
Hf       6.41616000       2.09880999       4.80797996      -1.48705510       0.56076319       3.01696213
Hf       9.71297005       3.01891005       5.06856999       0.88412907       3.03097246      -1.80332762
Hf       3.40010001       2.67813998       5.42234003      -0.35315744       0.61866631       0.14256481
Hf       0.80188500       7.92560997       2.70296996      -2.59517401      -3.31066886       0.94001279
Hf       6.67837002       5.80567001       5.60790998      -0.55299114       2.17505800       3.75144721
Hf       0.73671803       5.63320000       9.91323999       0.09002900       1.24481868      -3.82489872
Hf       7.99914999       9.41391995       5.05928005      -1.25909255      -1.66227429       1.37174126
Hf       6.12763002       8.42214004       2.88048003      -0.69221622      -2.81412619       1.43465015
Hf       1.89140996       2.56401000       8.11757003      -2.02696028       2.38377202       3.03980534
Hf       8.27187001       4.07593001       7.66683003       2.82031825      -3.47886245       0.23838550
Hf       0.64228604       1.25098002       2.73708999       1.02725081      -2.25093783      -2.68085397
Hf       3.61144004       7.14768000       4.85271996      -5.11333730      -7.51280621      -0.40446987
Hf       3.75743004       2.15992996       1.76032998      -2.25774834      -6.70929936     -13.88034448
O        5.16101002       6.62679000       3.67404999       1.44099123      -3.30506695      -1.43085288
O        5.41149000       3.92363003       5.35645004      -3.22838053      -1.87706275      -0.97161074
O        8.40078001       4.27571999       9.59550002      -2.88257495       2.90796283      -2.92471311
O        8.15512995       1.38910996       0.15401953      -1.38684107      -1.92754774       2.32803603
O        5.41776001       4.09999998       8.91210002       1.36205931       0.27239565       1.28175195
O        7.00215004       2.39890996       8.14085003       0.01366693       2.55345357      -1.61027197
O        0.13261954       5.92659996       7.93024998      -1.71232578       2.97355870       1.72900276
O        5.81406002       1.47527004       0.40411951      -3.65467499       1.42701424      -0.19057335
O        9.89519004       9.51014002       1.63473999      -0.88523341      -1.30686385      -1.03452394
O        3.71645005       2.88692002       3.25075996       2.82170977       6.97910099      10.15243698
O        9.36079005       4.24172997       3.31860998       1.18581993      -0.60559474       4.28715983
O        4.21084000       4.91177002       1.42183996       1.47757859      -2.27129765       0.15795860
O        2.32491001       0.30741947       1.81189999       0.71271090       0.21212821       2.60370174
O        7.10533002       9.53626997       1.27016999      -2.97186727      -4.01146186       0.28126520
O        6.91822001       5.34569004       7.65631001      -2.09013314       1.25253320      -1.98042730
O        9.46736997       6.72673001       1.29636996      -2.32355055       2.07000101       1.98351677
O        7.01766002       4.42173002       1.48266997      -1.93543248      -0.07110215       2.89003879
O        6.13133003       2.62480996       2.95088995      -1.23912250       2.51202359       0.80696385
O        0.73634595       4.02214997       8.80381999       3.20658920      -3.20445788       0.22251700
O        1.66380002       1.80278002       6.23878996      -0.32063020       0.23440021       0.61674149
O        1.78479999       3.49718004       4.46111996      -1.80881511      -0.51160215       1.90731319
O        4.80221004       8.14403001       1.53264002       1.39622705       0.50955075       2.74257178
O        7.80088996       7.54744995       3.56990997      -0.91431696       1.43261645       1.41654894
O        2.64013004       7.90019996       2.92205998       3.23546012       1.48602442       1.90198562
O        4.22757004       1.11069003       6.69310998      -0.66943127       2.69782105       5.52505880
O        9.60282002       2.11330996       7.94487005      -1.49820804      -1.31283032       0.95503187
O        1.15883998       1.92301997       0.30261950       1.36252415      -3.50795484      -3.45347412
O        2.50090996       8.65131998       5.68003003       1.55719429       0.08228857      -1.02908972
O        3.14820998       0.77908804       9.67368998       6.20238620      -0.70835655      -3.04721749
O        4.92186005       6.51782997       6.20878000       0.01418808       0.58178002       1.49807218
O        0.26206504       7.80205001       6.25636995       3.33987342       2.02594500      -1.38152985
O        6.73516999       6.85083002       1.62516999       1.21774177       0.82758395      -2.72260889
O        2.63771999       5.59612996       3.50582997       8.59430713       2.86792630       5.44968277
O        0.20871955       4.14987999       6.56180004      -1.35962868      -3.65131939      -0.01510965
O        5.09146999       6.65076000       9.46347003      -3.84184437       3.70557011      -0.61095840
O        9.15191996       9.22468004       8.98150003      -0.46824598      -0.05810848       4.11763365
O        3.29557998       3.97237002       7.24107004      -3.02447494      -7.05181103      -3.50273336
O        3.63911997       2.92630997       9.49666999      -4.15506002       1.04098606       1.70255529
O        9.22823001       1.34976999       4.34751001      -1.24596782      -1.99209593       2.09879192
O        0.89983096       7.75157004       9.33484999      -1.77501278      -1.41074829       0.21485550
O        6.87893003       0.16261948       3.60920997       0.92276108       3.19808171       0.67078883
O        8.61355003       6.18232001       5.81276996      -5.35663870       0.04609434       0.87271959
O        7.73449997       3.30443002       5.49979000       2.87975868      -1.49815066       3.28954935
O        4.34828004       1.12357001       4.68807004       1.44514879       1.65042638      -2.59669610
O        4.24634995       8.30106997       7.83404995      -3.72798856      -1.20949300       4.08343902
O        1.79328996       0.50262100       4.13193000      -7.08450327       3.83083850       3.93804137
O        9.11549005       2.25864000       2.20972003      -4.97304259      -0.35245405      -1.71526708
O        2.82792004       8.36684999       0.29211952       2.19466093      -0.40988810      -2.52244247
O        1.80691002       2.65037001       2.22957005       0.95340784       1.46907500      -0.35460201
O        0.15051954       4.32318003       1.21380000       1.04415118       1.05162121       1.10586597
O        5.76952996       0.16731949       8.40142003       2.04536353      -2.71277763       0.78037698
O        4.78663996       8.62377997       4.55533001       3.09712757       2.63692715       0.86869546
O        7.14864004       8.41387003       6.70924997       1.32065469      -3.21332968      -0.91236212
O        0.46821954       6.41933998       3.89191996      -0.41372607       0.89431470      -0.64236978
O        6.74206000       0.76366403       6.16248001       0.26302653      -0.25638865      -0.88021084
O        2.73862003       5.78208001       9.08593001      -0.89870482       2.14897811       1.31198645
O        1.35263998       9.41366004       7.75451996       1.76344376       2.96350833       1.37087331
O        4.82244998       0.52951950       2.34791998      -0.67256803      -1.32188872      -1.10815843
O        2.46886004       6.14384002       6.44637999       0.99607531       2.34051647       0.71586751
O        9.60184997       9.02193003       4.30998003       4.78549454      -1.90876029      -3.07148124
O        1.89473998       6.23045003       1.49554995      -2.83945895      -0.24120231      -0.61630011
O        9.04585998       9.84773000       6.74365004      -1.23594141       0.73240235      -0.39884634
O        7.22375998       4.83915999       4.23103999      -1.42960197       0.30354581      -7.71397263
O        7.76119002       7.10206000       8.91457998      -2.35442219      -0.33260178       5.22917180
96
Lattice="9.84666891 0.0 0.0 0.0 9.84666891 0.0 0.0 0.0 9.84666891" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2702.5950014 stress="-0.2300580616111809 0.02092204699208653 -0.017989836348759183 0.02092204699208653 -0.26036188929140064 0.029032979501831466 -0.017989836348759183 0.029032979501831466 -0.24915873401689825" free_energy=-2702.5950014 pbc="T T T" config_type=wetmd 
Hf       4.85964000       9.36629995       6.06314005      -0.81259196       5.17301372       7.18244139
Hf       9.12814005       3.09962995       0.19843106       0.67703456      -3.30632885      -1.26676464
Hf       6.57717004       6.04150997       9.84054999       3.41436441       5.43829245       2.37822864
Hf       8.61081999       8.72636002       0.94764598       0.29831706       3.58455930       4.10390931
Hf       8.66945996       5.87832998       3.33846002       3.33218857      -0.55222570      -1.10173619
Hf       7.68100998       0.46363109       7.54771995      -2.45304550       7.03013083       3.80562710
Hf       0.98686703       5.71545003       6.12219003      -3.07228383      -0.09142084      -3.67239331
Hf       6.76043003       1.06228001       1.45525997       2.25594798      -1.20513076      -0.25078249
Hf       4.78065002       1.83620997       8.46297000       0.91732919      -0.06804762      -2.45835513
Hf       2.36480998       7.41619997       8.22572997       2.31113630       9.25842055      -1.25323437
Hf       1.55615003       0.14505108       0.02196112      -1.50246686      -2.91410105      -0.11354496
Hf       5.63519997       4.25275996       2.88226001      -1.18670471       1.37509519       0.55339542
Hf       9.25056999       7.79091997       7.77858998      -2.70533413       4.71225508      -1.47811906
Hf       4.79915004       8.92459001       0.20813111      -0.04470444      -0.48760153       2.20034799
Hf       3.49198003       5.64720001       0.94677297       1.80878938       0.15940907       2.36397243
Hf       3.58312001       0.08257111       3.32812998      -1.59451844     -10.80323851      -1.79692546
Hf       1.59698003       4.44263997       3.15888002      -0.24549495       1.78538604       1.92969429
Hf       4.80502998       5.26993001       8.01995005      -3.85672656      -0.43012709      -4.53556184
Hf       1.45243999       9.52884000       5.92393001       1.91838205       0.18596245       3.16621893
Hf       6.27085996       2.47828998       5.03821997       2.45919892      -1.86287438       0.84437140
Hf       9.69009004       2.61402001       5.63560999      -2.92335905       0.42829789      -1.99571300
Hf       3.22211995       2.47830002       5.37025999      -1.01927774       2.27083244      -2.02036617
Hf       1.12554003       7.95838001       3.12862002       3.30526208       0.98389238      -5.26216599
Hf       6.78642997       6.99014996       5.84234996       1.65709730      -3.05166835      -1.61500267
Hf       0.13573111       5.91951998       0.16563111       2.17974260       2.94825739       3.07600767
Hf       8.43369004       9.41092998       4.75761000      -0.17141131       0.40448998      -3.31670050
Hf       5.84492004       7.48306998       3.01638001      -2.32258927       1.00390611      -2.23041526
Hf       1.95275002       3.16101999       8.16881002       1.10192458      -1.96877099       2.23028816
Hf       7.74945998       4.17972997       7.39706996       0.03622930      -0.47453185      -1.89403497
Hf       0.45395103       1.84700005       2.75205997      -4.22696337      -9.21215464       4.03030900
Hf       3.44471995       6.67588004       5.46530998       5.02625603       3.94686054      -8.05202346
Hf       3.20707995       2.47938001       1.26503001       3.01809177      -0.95210483      -6.03988196
O        4.24796000       6.04913001       3.38101004       2.12772135       1.85109263       1.39389121
O        4.79379000       3.66404997       4.78822004       1.15216199       0.41764543      -1.43425415
O        7.99971002       4.54263998       9.30602003       1.01629127       2.31010172       1.00500679
O        7.47007001       1.47580997       9.35390999       0.11435288       3.13672976       1.40146926
O        5.90086999       3.67237996       8.15914000       0.88982261       1.78630552       0.15858174
O        6.05094002       1.78819003       6.91496001      -0.37557078      -1.01008042      -1.33018313
O        0.57813111       6.45235996       8.05764999      -0.93117971      -5.04752939       1.10836163
O        5.11876996       1.38612001       0.45183104      -2.28144425       0.92511773       1.71130410
O        0.50843108       0.09455106       1.96544996      -1.78024816      -4.94157907      -4.35888474
O        3.45214001       1.70091999       2.84776998       0.97126009      10.43808441       5.72139310
O        9.49025002       4.01719997       3.81943996      -0.39941075       0.42512154       0.92147534
O        3.80355000       4.06405002       2.56816998      -3.63872014      -1.53183629      -3.29437654
O        2.78947997       0.49999701       1.40464002       0.30919908       1.30171558      -1.85089245
O        6.80189002       9.21587998       0.16583110      -0.65206879      -0.78083935       3.94387782
O        6.77651998       5.97899996       7.55042001       0.67206445      -0.29372779       3.02501781
O        9.54791005       7.08784999       1.86242003       0.63187782       1.12715343       2.71797341
O        5.49646996       4.68824002       0.67547903       1.23988877      -1.18130383       3.67921145
O        6.52125001       2.39811003       2.84304998      -1.61801761       3.92321718       2.26683419
O        1.04219005       4.28968999       9.41613001      -2.86718216      -0.30475128       0.88473607
O        1.61006005       2.45120002       6.39982001      -3.22547462      -2.45121596       1.17727644
O        1.39821005       2.74821002       4.11529002       3.79110800      -2.23179457       4.16292167
O        4.76683997       7.04980000       1.28777001       2.71746745       1.54058566       0.19193957
O        7.85046002       7.67601998       4.05540002      -1.59421848      -1.32989289       1.22676274
O        2.97102005       8.36363001       2.02687003      -2.24300538      -2.58513514       4.53244693
O        3.16563001       0.69515001       6.77362004       0.03906048       0.08337058      -0.07087679
O        8.51589998       2.37909995       7.40205001       1.30719664      -0.25069461      -0.44176596
O        0.64903107       1.79481999       9.36379998      -1.77172211       2.17595263      -2.09775787
O        3.13275996       8.89754997       5.12624998       1.47631113      -3.19171140      -2.76491171
O        2.87870999       1.53775005       9.11890004       0.74472436       2.30604056      -0.86808919
O        5.13821004       5.96537001       5.97018001      -0.19003608      -3.48027203       1.29218732
O        1.68914002       7.56806997       6.36168996      -0.79414953       1.46176325      -3.04907085
O        7.24402003       7.21419999       1.71843997      -0.71179692      -2.68990017      -0.07984374
O        2.40491004       4.74357002       4.92198005       1.47401374       0.01844896       2.14951078
O        0.17863108       4.21443997       6.84423996      -1.13662493      -1.08374500       2.58518410
O        5.10761004       7.08562996       8.95594003       1.03561006      -3.27628187      -0.03264898
O        8.67209000       9.32474997       8.80809003       2.87304556       0.56691214       0.93305083
O        3.73660998       3.19255001       7.06724003       0.41768722       2.36856995       2.76705415
O        3.69782996       3.84667998       9.58781003      -1.27341790      -0.04740411      -1.53395168
O        9.07050996       1.34227998       4.20126995       0.13427102       2.26034532       1.80156740
O        1.06371999       7.94590999       0.06685110      -3.48985784      -2.26307185       1.95153047
O        7.64904996       9.70888004       2.87524002       1.24046703      -1.18833898      -3.53162257
O        8.77424998       6.30466997       5.98829000      -0.45341766       0.39910374       1.45544721
O        7.76236001       3.82237003       5.45437004      -1.72219630      -1.52746500      -0.29225475
O        4.37479997       1.10637999       4.85863997       4.52549113      -0.82475059      -0.61563578
O        4.23193996       7.85592000       7.12699001      -1.86050670      -0.06001449      -2.18547676
O        1.33009001       9.78161000       3.96850996       3.40193997       5.25021702      -1.25337013
O        8.83191001       1.83539004       1.54951002      -3.85798462       0.87949544      -0.18689125
O        3.05014000       8.85325000       9.30598005       2.84053399       0.59500203      -0.72310339
O        1.42027003       2.88789004       1.69497004       1.80049357       6.15254573      -4.29546142
O        9.23427995       4.64055998       1.62839002      -0.72140912       0.83001953      -0.99827378
O        5.40023000       9.65630001       8.28737002      -0.48723439       2.47020380      -2.50309845
O        5.34261005       8.07620997       4.82699996       1.54302420      -1.80649442      -2.05867679
O        7.21961004       8.66374003       6.67660997       0.49401594      -2.51341751      -1.05114558
O        0.86943497       6.11819001       4.08293997      -1.33058655       1.64581182      -0.80474387
O        6.92763996       0.67573110       5.02366000      -2.30427281      -1.16065770       1.85381663
O        2.59183005       5.95349000       9.15505001       2.30760973      -5.43115476       5.19015697
O        1.09022003       8.94013996       7.95753004      -1.66773866       2.47125540      -1.70798640
O        5.26449002       9.57200996       2.38812000       0.96644356      -1.63925908      -0.86233193
O        2.78518997       5.95002998       6.96234996       1.28950268      -8.44704596       4.14130341
O        0.25653113       8.24966003       4.80452996      -2.90218752      -1.10942630       1.83775234
O        1.84799003       5.85488004       1.87425996      -1.16998835       0.73010688      -2.16431130
O        9.42600996       0.23033111       6.50296002      -1.07101884       0.76669257      -1.15476627
O        6.88172997       5.64851996       3.81040003      -4.53057055      -1.96723454      -0.03540973
O        8.22369003       7.35032004       9.67270003       1.92878052      -8.27543601      -7.06806521
96
Lattice="9.82250361 0.0 0.0 0.0 9.82250361 0.0 0.0 0.0 9.82250361" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2699.63017446 stress="-0.24925043584807752 0.028438083179150087 -0.00046646367840945597 0.028438083179150087 -0.2919624891333329 0.029617112142296967 -0.00046646367840945597 0.029617112142296967 -0.24459294241500396" free_energy=-2699.63017446 pbc="T T T" config_type=wetmd 
Hf       4.86559003       9.34327004       6.32822005       4.31073999      -0.54537973       3.18516807
Hf       9.17076999       3.28872999       0.57889642      -3.01124388      -4.77379441       0.88699679
Hf       6.57416002       5.58864004       0.12388643       4.23879986       1.66669941      -5.12563137
Hf       8.38107999       9.01082004       0.95962796       0.77698907      -4.32149201       7.45621040
Hf       8.57052995       5.23629996       3.81803996      -2.67026596       2.86674385      -0.10699839
Hf       7.20450995       0.53921301       8.28546999       1.89317155       1.71952345      -0.60671777
Hf       0.60742903       6.10993003       6.05967997      -0.02611969      -2.48267690      -0.11332281
Hf       6.72726004       1.63293003       1.63790002      -0.95907399       3.05029600       0.90615276
Hf       4.58813996       2.25322997       8.22645001       1.06548982       2.44117701       3.15269055
Hf       2.32832999       7.53092000       8.00768999      -0.91429058       0.98031107      -1.44102709
Hf       1.60206998       0.34789638       9.16544000      -2.12205175       2.68700636       1.96750254
Hf       5.26246996       4.45404000       3.08353996      -0.28436876      -2.47241684       2.15134173
Hf       9.13445000       7.95900003       8.10516998       4.61899872       6.76791021      -5.31556554
Hf       4.76214001       8.75699005       0.05578642      -1.25171202       1.53569239       0.86274973
Hf       3.70851001       6.05613002       1.24106999      -5.28553452      -0.45274149       0.53087763
Hf       4.00870998       0.23979639       3.02688002      -2.72790460      -1.72879127      -3.83573874
Hf       1.31044005       4.16111997       3.13871001       4.45024837       4.21775133      -0.57455345
Hf       4.49288996       5.35544997       7.79260996      -3.30938552       2.21882286      -1.54032842
Hf       2.17285999       9.62394003       5.49764005      -6.96753455      -0.70064754      -0.50271734
Hf       6.58621999       1.89789000       4.87373004       2.51021954      -2.14629848      -1.16583363
Hf       9.56186004       2.20615003       5.86518998       3.33820774      -2.30196002      -0.33767013
Hf       3.26056004       2.84173997       5.04727000      -1.62261235       0.89192804      -0.35705200
Hf       1.54333004       7.66289997       2.82914998      -2.81329477      -0.65312716      -3.14841364
Hf       6.91974998       6.86053000       6.18351001      -3.92694485      -0.87074812      -2.77239518
Hf       9.64466001       6.31733003       0.60962701      -0.95635358      -5.29182971       2.10996385
Hf       8.82566997       8.99683005       4.95938001      -3.61562321       2.16866157      -3.78133615
Hf       6.17070000       7.32712004       2.90313995       3.15146216       2.00302847       3.17424061
Hf       1.45296998       3.36167996       8.10872003       2.33971347       2.81928467       4.05873844
Hf       7.57370997       3.94090995       7.15888001      -1.88697988      -1.75074951       4.24116566
Hf       0.40649636       0.94903301       2.82277999      -3.69308233       0.96154409       1.89594010
Hf       3.60279001       6.54790997       5.18098001       0.92637794       2.89413777       0.02281018
Hf       3.14026000       2.82622003       1.06364002       5.00260378      -3.40212065      -2.09752497
O        4.36539004       6.22903005       3.41342000       1.37542832       0.09003247      -4.46852245
O        5.19824002       3.22022000       4.56731998      -2.06944110      -0.53972050       2.61987194
O        7.88555000       4.35108002       9.11329999       1.59669112       1.51465637       0.63764326
O        7.77529996       2.05915999       9.55103996      -1.74239500      -1.11635041       1.36021102
O        5.71457996       4.09302999       8.35345999       1.75677251      -3.26393299      -1.38143729
O        5.45666999       1.75194999       6.62269998       0.32098980       1.49728012      -1.67163850
O        0.53959639       6.47413000       8.14954000       1.01721785      -2.20213339      -1.52151841
O        5.31392004       2.29602996       0.38437804      -1.65115420       1.64129551      -1.64772645
O        0.77599635       0.11697639       1.21836999      -0.59083161      -0.63944467      -2.24327451
O        3.57731996       2.28410996       2.96461999       2.07494019      -0.30169642       1.68854360
O        0.22469635       4.56242003       4.84341995      -0.73131353      -3.13106506      -2.71617042
O        3.29974996       4.34283000       2.17409998       0.11065850       1.90524728       2.10168482
O        3.75315997       0.70063103       1.15111000      -0.24242409      -2.09537270      -2.20592629
O        6.58180998       0.14859641       0.64909638      -1.32698880      -5.67546626      -5.17407720
O        6.38729003       6.51498002       8.14386004      -4.01585919      -4.62814792       1.27525437
O        9.35800999       7.50524005       2.21388996      -0.52103630      -2.83014569      -2.54096918
O        5.19680996       4.83216002       1.12131000      -0.18976440       0.50955953       0.20052993
O        6.62470996       3.17754996       2.69671002       1.37083268       2.21102954       1.86343885
O        0.48898496       4.47242998       9.67306001       3.17758342       3.38804619      -4.25497592
O        1.84941998       1.66230000       5.86901005      -1.14536428       3.01465350       2.59021368
O        1.41262002       2.46427000       3.83342004      -1.96697442       0.47750917       1.94888250
O        6.69605002       7.84742002       1.03561003      -3.41980911      -2.80190179      -0.18587895
O        7.98979004       7.22347996       4.53054001      -1.07632527      -0.33559151      -2.66337480
O        4.44551996       8.05778996       1.93797996      -0.00650256      -0.20985388      -1.79080733
O        3.07238002       9.76874996       7.31442004       1.17454797      -0.12286771      -2.25382492
O        8.18595998       1.95197998       7.28933002      -0.70951583       2.00349378      -1.45933619
O        0.38179639       2.07637000       9.14406996       0.61304973      -0.04820143      -1.74895693
O        3.09264001       8.22914000       3.79366002       0.93346164      -0.68618800       2.38353904
O        2.82503003       1.85182001       8.70278996      -2.26903703       0.14245429       2.51719109
O        5.08881998       5.33495002       5.87471997       0.45649283       0.75583815       2.08119619
O        1.89931004       7.77498004       5.80049995      -0.77841390      -1.71215682       1.17800211
O        7.54017005       5.62896004       1.68968004       1.26871807       0.41222997       2.85007115
O        2.62576001       4.93742996       4.56994996       1.15910554      -3.79327795      -0.17711578
O        0.30209640       3.96904003       6.75126997      -0.75497264      -0.78188341       3.87980745
O        6.93040003       8.31819003       7.26700004       2.44708329       5.65910012       3.06344949
O        8.91443997       9.64239995       9.15499996      -0.32017574       2.69860306      -4.64942281
O        3.24835999       3.50906997       7.06898995       1.99467781      -0.09758383      -2.19303570
O        3.40197000       4.32123002       9.35130004      -1.62318000      -0.21999453       0.33725474
O        8.71755004       1.16956000       4.55085000      -1.62899164       1.11276074      -3.78613849
O        0.77389640       7.72661001       0.25519640       1.72821486       4.04227166      -1.47071850
O        8.12131003       9.09752996       2.92474995      -2.71526698       2.64543328       0.23302472
O        8.24052998       5.46229995       6.40262001       1.68480844       1.41795466      -0.29873345
O        8.03214998       3.41631999       5.24805003      -2.97838857      -0.16461204      -1.32389209
O        3.83752005       0.36059639       4.94363002       3.28332215       3.78127773       1.79365896
O        4.16572005       7.64412995       7.13952997       1.34431337      -1.38139388      -1.16843052
O        2.03342002       0.41529643       3.31498005       7.22061652      -0.70569740       0.97592289
O        8.57259003       1.79681998       2.18543997       0.85945554       1.72242066      -2.81241735
O        2.62565000       8.68547004       9.50283995       7.26877153       0.26079373       4.50498426
O        1.36111002       3.06848000       1.36771998      -2.63906803      -2.68333518       1.24238839
O        9.47993997       4.46634995       2.29819003      -2.58779838       0.10810321      -1.10588516
O        5.19452004       0.23159637       8.41276001       0.62313645      -0.55813913       0.31005208
O        5.42944997       7.85117998       5.04948999      -0.13065560       0.01558985      -1.63732391
O        9.21252997       7.67511995       6.27583998       0.47591469      -2.68915236      -0.65444770
O        0.60659637       6.46363996       4.08485000       0.74536551       0.95357445      -1.65618086
O        6.80381998       0.13458637       5.80230002       0.59373786       0.57454738      -0.43601491
O        3.74621997       6.79003999       9.23455998       3.30776857      -1.38550769       2.12472821
O        1.06263999       8.98723002       7.87929002      -2.15549531      -1.25575020      -1.75491805
O        5.80846001       0.57469642       3.52156999       2.78005501       1.71075804      -1.58786422
O        2.48429995       5.91917004       6.71311004       1.36671305      -3.62867742       3.65499825
O        0.55899642       8.88219004       3.79575997      -3.20239922       2.52904900       4.42035687
O        1.65086003       5.91770000       1.69278002       2.47932425       0.86902837       0.20593753
O        9.65777001       0.21319636       6.35159996       1.57692112       1.20953486       1.28013763
O        6.57925004       5.66084998       4.00961002      -0.68397691      -1.91023861      -0.85180471
O        8.20724004       7.21051003       9.30487005      -4.89181574      -5.27439064       8.39006250
96
Lattice="9.7602958 0.0 0.0 0.0 9.7602958 0.0 0.0 0.0 9.7602958" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2697.4974218 stress="-0.24510222207831134 0.00420802454141016 -0.008019838557863946 0.00420802454141016 -0.26737492381214506 0.02121219456630833 -0.008019838557863946 0.02121219456630833 -0.24061378614893844" free_energy=-2697.4974218 pbc="T T T" config_type=wetmd 
Hf       4.71350998       9.01717997       6.33550004       0.13827530       1.97644228       2.00909088
Hf       9.50680003       2.81484003       0.47610899      -0.45391926      -0.87150135      -2.74904673
Hf       6.62490004       5.98184998       0.27900420       0.54011924      -5.28761346      -0.98847325
Hf       8.47759002       8.97203996       1.23326003       3.28855229      -0.72408206      -1.93156523
Hf       8.22469001       4.66834997       3.47183999      -0.41540584      -0.62436823      -1.32118926
Hf       7.47294003       0.62759005       7.94303003      -0.74958263       3.53348734      -1.77427491
Hf       0.42070418       5.93043996       6.31973004       2.58350926       0.97491372      -5.24419413
Hf       6.48854002       1.45774000       1.61215998       4.02938760      -1.41333750       2.77003009
Hf       5.15482000       2.68367005       8.62439004       0.69123768      -3.63588323      -1.26024985
Hf       2.13817004       7.46967999       8.10583001       0.77391289       3.10888695      -1.26338143
Hf       1.52044004       0.21426416       9.31953002       1.71260236      -5.46752774       3.89155657
Hf       5.31781996       4.46319002       2.97571996      -2.70962862      -3.79381801      -1.82672707
Hf       8.61441999       7.90743004       7.89008999       0.06133490      -0.73186647      -1.28103233
Hf       4.98114002       8.43243001       9.51283999      -0.07471072       6.41533403      -5.08489350
Hf       3.59234002       6.43826005       1.42288003      -4.06820938      -3.75070272       1.76727728
Hf       4.18287998       9.67473002       3.21751001      -3.46493549       2.86680185       0.21050088
Hf       1.30599004       4.50462003       2.88187003       2.68237904       1.23706699       4.41969562
Hf       4.30449005       5.51978996       8.10752001      -1.55488587       2.99940839      -1.08394574
Hf       1.43494005       9.52779999       5.95210001       2.13445200       1.37930056      -0.89180942
Hf       6.86138000       2.25506998       4.99897003      -3.09179743      -2.55925359      -0.33133084
Hf       0.04171424       2.84526004       5.67105005       5.14438040       1.31039556      -6.70201298
Hf       3.37372003       2.67556998       5.09528005      -0.41542268       1.45456319      -1.81192718
Hf       1.21179001       8.02219003       3.00444998       1.59515039      -3.14999528      -1.91476735
Hf       6.61277999       6.48424002       5.76792996       2.64124516       2.99564961       5.83607561
Hf       9.63714000       5.93856999       0.46390422       3.09670126       2.77271014       0.98009965
Hf       8.14209000       9.11043998       4.43027000       2.96712259       1.96121549       2.07955898
Hf       6.23329999       7.42673000       3.18033002      -0.80359632       0.25527603      -2.45659322
Hf       2.27239997       3.30494996       7.97648999      -6.91189779      -2.36210140       3.94810664
Hf       7.59639001       3.84112996       7.46779996       1.50774763       1.04380668       1.37686660
Hf       0.88310424       1.55547004       3.01929002       0.16753287      -7.07983089      -0.09202663
Hf       3.31086997       6.21930001       4.94581995      -2.60267464       5.67880546       3.07006137
Hf       3.33911002       2.51752004       1.08016998      -0.90464775       0.22310580       2.78310457
O        4.30469999       6.16262998       3.30878000       4.67731665       0.42878368      -2.51074668
O        5.17392997       3.56485005       4.68027998       1.20636046      -2.36322696       0.94863691
O        8.13193997       4.70749998       9.23934997       2.26282305      -0.43917235       1.41937099
O        7.31530003       2.36473003       9.06330000      -0.60887183      -0.42408761       1.91328409
O        5.93549999       4.51412002       8.36233000       1.55797956      -1.16459104       0.01914627
O        6.23040996       2.40990000       6.88763998      -0.68648962       1.95434534       0.25049478
O        0.40540423       6.57485998       8.40202005      -2.22127276      -2.95378300      -4.52245956
O        5.42629003       2.93491997       1.26386998      -3.63878223      -0.96928332      -2.78778716
O        1.95775995       0.24070422       1.62428002      -0.61136906       2.88695708      -1.93791609
O        3.69391005       2.00723001       3.06079997      -0.82084989      -0.91945718       0.10368390
O        9.66370001       4.58041000       4.64020001       1.09080132       1.72728253       3.46789977
O        3.11214000       4.42167997       2.09709999       2.16611092      -1.49938424      -1.86681347
O        4.76066997       0.38353502       1.17386004      -0.38442676       0.72592345       0.16184632
O        7.11235000       9.17702003       9.40677681      -2.89097028       0.19450490       0.42847863
O        5.78840999       6.85659004       8.56704996       2.17355993       0.04663998       1.05044804
O        9.32811000       7.30530002       2.02182000      -1.53758267       0.06215158      -0.39778695
O        5.12863000       5.00529998       1.08896001      -0.02360109       4.21550257      -1.53618552
O        7.14856997       3.24164995       2.75680004      -3.36109516       0.77385374       0.89562754
O        1.25303000       4.09886999       9.66058999      -1.73969695       1.19126391      -2.24061536
O        1.83715998       2.01344996       6.26472004       1.42926132      -1.37508931       2.82204718
O        1.44754996       2.92142997       4.29816001       5.67090307      -0.30127000      -2.34237719
O        5.42594999       7.45382995       1.31766004      -0.34627542      -1.45283642       0.30264916
O        8.15143002       7.16227001       4.29504999      -3.55075846      -1.10857099      -3.27118596
O        3.20639001       8.00127997       2.45688996      -0.27960341       2.51507055      -0.81354680
O        3.07890005       9.56438997       7.29859996      -3.73450469       1.50470692      -6.16006859
O        8.64521997       2.21887002       6.81683001      -4.93225674      -3.33029696       6.34448715
O        0.96740421       1.78344000       8.72781999      -3.78435136       7.51011572      -1.36732291
O        4.17539998       8.18663003       4.53592003      -1.03014712      -0.59550715       0.59042552
O        3.19345996       1.67988999       8.96448003       2.26038427       0.38706454       1.21760258
O        4.81755005       5.86070997       6.19927999       3.69988672       0.43052554      -1.85665526
O        2.07283003       7.50172002       5.96120998      -2.79292728       6.89211188      -0.79384158
O        7.46851002       5.76794001       2.00414996      -1.29352291       2.09871925       0.68956716
O        2.97204004       4.58354998       4.38142997      -0.29285546      -5.47156407      -0.61774032
O        0.71640425       4.09755996       7.03141001      -2.54982310       0.78330740       0.63336540
O        6.89270001       8.48038000       7.03961003       0.04364856      -4.71943704       1.05246039
O        9.11815999       0.41450424       9.51014996       0.96229355      -0.66851281      -1.14794934
O        3.70039001       3.99610003       7.12610001       4.79983942      -5.33327371      -5.91570664
O        3.74300004       3.86452997       9.31654005      -0.25694032       0.60274192       1.74798550
O        9.19045996       2.77235004       3.36550001      -1.73073937       1.63447272       1.96118810
O        1.20461005       7.86365999       0.20404416      -1.96125595       1.83375439       0.79560689
O        6.74631997       9.17713003       1.96262000      -0.06767807      -3.24365971       4.48137415
O        8.18111000       5.91851005       6.89120004      -1.71262477      -0.47984217       0.86000422
O        7.58292997       3.96384001       5.41230997       0.79515515       2.70095013       0.81250452
O        4.36394001       1.00260999       5.30180995       0.70427390      -1.50031048      -0.49117542
O        4.08274003       7.52736002       7.65546995       0.78716449       0.93023321      -1.98935223
O        2.05936005       9.64277003       4.00499996       2.17769751       0.17675279       0.63427774
O        8.54966004       1.08913999       1.96231001      -1.56995580       4.09813807      -3.56888589
O        3.14352999       8.90925998       9.11510004       2.15286768      -1.21836420       5.92677504
O        1.32942998       2.88248005       1.71978998       1.84994627      -2.78074424      -1.85209223
O        9.45407999       4.39366997       1.71704998      -2.58225224       1.45749509       0.35291932
O        5.48988002       0.50760419       7.80799995      -1.52717898       0.04206461       2.91014455
O        6.21596004       8.61523000       4.84142998       1.49757120      -3.02174595      -2.55056519
O        9.25300999       7.87519002       5.86114000       1.53825759       1.94793130       1.18645392
O        1.15855004       6.17470005       4.26857001       1.56320018       4.02225753      -0.35593874
O        7.45357004       0.38500424       5.93176004       1.53552805       3.68058616      -1.80984240
O        2.96551996       6.27387998       9.36903004       1.03818053      -1.89607969       0.62760905
O        0.55340418       8.94138004       7.54932996      -0.13697765       1.60977682       3.49985435
O        6.32989998       1.01800002       3.61699999      -1.08254087      -0.79680226      -1.96560189
O        2.45098001       5.74024000       6.65947998      -1.08276015      -3.65836082       6.08265121
O        9.61384002       9.40194996       2.93734004      -0.91933519      -2.05555349       1.70614918
O        1.49496001       6.21770996       2.00521002       1.99433053       0.02607903      -2.75567542
O        0.15198420       1.00210421       4.70567998      -3.49158984      -2.97982712       6.57885570
O        6.39190001       5.70650003       4.12871005       0.05989399      -2.60706183      -1.75347558
O        8.08598001       7.22022996       9.62680999       2.00429910      -0.49965632       1.57085141
96
Lattice="9.75160596 0.0 0.0 0.0 9.75160596 0.0 0.0 0.0 9.75160596" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2694.98796507 stress="-0.3362703822260143 0.01967016869479962 -0.018639081479723964 0.01967016869479962 -0.2905812638044456 0.04439008383138679 -0.018639081479723964 0.04439008383138679 -0.27088789711791555" free_energy=-2694.98796507 pbc="T T T" config_type=wetmd 
Hf       4.82765004       9.36431001       6.32969000      -2.85966521       0.16362597       0.36093434
Hf       9.31736002       2.90644997       0.25269405       3.32090961      -0.81509420       0.98291967
Hf       6.70793003       5.90468000       9.72722997      -8.19028272      -6.66584785       1.84507490
Hf       8.38021996       9.01612004       1.19224002       0.99710306      -2.45311205      -0.38999448
Hf       8.27142997       4.71452000       3.46030998       1.58965530      -1.25767398       3.02829432
Hf       7.41934001       0.93089406       7.90118002       0.39626126      -6.92289751      -1.65010931
Hf       0.46649401       5.90683004       6.27528998      -5.70158029       2.51258136      -5.00765349
Hf       6.34717005       1.48905999       1.79407004       2.50791120      -0.52514172      -3.78645206
Hf       5.27032000       2.77309003       8.62260003      -3.62876649      -6.93833578      -1.65527093
Hf       2.15748002       7.41714005       8.34128005       2.47805033      -0.58598019       0.18003130
Hf       1.32648005       0.18357408       9.46999001       1.34084658      -4.57787159       1.09060506
Hf       5.19062002       4.27551001       2.78859001       2.23365935       5.13347264      -4.73797587
Hf       8.60232995       7.88612998       8.10576999       0.24223643       3.86262116      -1.58856173
Hf       4.90329997       8.66268995       9.26193999      -1.70474398      -1.59538090       1.72975348
Hf       3.49362995       6.44235996       1.74742996       5.59312799       0.11766816      -5.48155878
Hf       3.83723998       9.74851002       3.15170003       1.73506669      -0.98580059      -0.18829936
Hf       1.64329003       4.70726003       2.94220999      -2.53563923      -7.01641673      -0.47539092
Hf       4.43402997       5.54454998       7.87159999      -1.04635975       1.35999832       0.39776854
Hf       1.25399997       9.51072003       6.06246996       7.34980964      -4.34790492       1.33979539
Hf       6.56886998       2.17813997       4.86533005       2.11440415       0.80150492       1.56932325
Hf       0.33999403       2.66463003       5.57283003      -7.88061976       4.06999979       1.30573858
Hf       3.31758996       2.71156003       5.05248004       1.58908711      -2.70697334       0.04455614
Hf       1.23215998       7.88983998       2.60056003      -2.94335800       4.91836511      -0.34985663
Hf       6.92779997       6.53891997       5.88081002      -2.20098921       0.77601735      -0.80463392
Hf       9.70109001       6.11615996       0.54589402       1.64116503      -5.42301519       0.29975495
Hf       8.19655003       8.95660004       4.61523002       0.86394442      -0.00551187       4.84076183
Hf       6.07790997       7.08510996       2.99361002       3.83038052       4.37257208      -2.23135305
Hf       2.09615002       3.35332004       8.30779001       0.23675863      -0.78904005      -2.57905478
Hf       7.89440003       4.17726999       7.44706997      -0.51929356      -6.22324484      -0.10726348
Hf       1.01905999       0.98786304       2.90357003      -3.07654035      11.29076387       2.62592556
Hf       3.39070000       6.29798997       5.16381003      -0.73331113       0.56090837       2.56455458
Hf       3.38311997       2.48918996       1.05611004      -1.43759557      -0.83484372       5.92872389
O        4.43592003       6.34133001       3.47059003      -1.24004981      -0.44764835      -0.09717368
O        4.97582003       3.21321004       4.14360999       5.00806927      -5.05160209       5.41996866
O        8.16101000       4.51854002       9.65083004       0.18151908       0.27528007      -1.07674338
O        7.05436002       1.95748004       9.38600996       0.35036243       3.21710288       5.29671027
O        6.06147998       4.35341998       8.23929999       1.61131051       6.85019680       0.68967498
O        6.54264001       2.50299005       6.95692002      -1.90494517       0.90527065      -0.24022663
O        0.34739404       6.72884001       8.49545996       1.11800657      -3.87836786      -1.81454908
O        5.36560996       3.04469000       1.08389997       0.00746204      -1.47772434       0.74165968
O        1.81416001       0.24929405       1.54843001       3.87492245      -0.97521705      -0.68526608
O        3.04911002       1.73165001       3.09063001       2.45579007      -0.02047509      -1.45597618
O        0.47179401       4.81301005       4.56814995      -1.52411776       0.23549592       1.61574992
O        3.37675998       4.30809998       1.88027999      -1.18044087       0.63097579      -0.35574847
O        4.74222002       0.46149407       1.29461004      -1.71925600       1.18275587      -0.64561005
O        6.79470996       9.10583999       9.60688998       2.59305705       1.43289479       2.37042722
O        5.94375996       6.99098999       8.21576001      -0.17831447      -1.49310797       0.68256159
O        9.29786998       7.06607004       2.15578997      -4.22970309      -0.80571676       3.65542026
O        5.05603002       5.27958002       0.87859298       2.15141369       2.37802043       0.05232642
O        7.35063000       2.90492004       2.90538002      -4.96136461       1.56149839      -3.25073877
O        1.02284000       4.49400001       9.53594997      -0.68985898      -1.30025966      -2.27813005
O        1.97015996       2.40647996       6.31677000       0.06614216      -2.21884459       4.83080984
O        1.48233996       2.87223997       4.00417002      -1.25769675      -2.44609627      -0.06199810
O        5.34482002       7.89508000       1.28332002       1.27478871      -2.70454494       3.06969443
O        8.58523997       6.72286997       4.70163998      -2.01140420      -1.09737081      -1.01291878
O        2.94591998       8.30009999       1.87655000       3.23810003      -1.37647654       3.04550677
O        2.95783996       0.06214406       7.17806002       1.98425722       0.94411138      -3.14976704
O        8.77212999       2.15730000       7.59015996       2.89703336       3.82792577      -0.55967558
O        0.91364200       1.71844000       8.80078996      -2.56598885       9.50578988      -3.05409611
O        3.50672002       8.18155995       5.07525999       2.90414139       1.56056640      -2.47362142
O        3.21628999       1.68307999       9.22765997      -0.08894449      -0.38079261      -3.30087053
O        5.21613003       5.45767000       5.92385000      -3.60877448       1.11596137       3.02124075
O        1.76091000       7.07837004       6.35997001       5.24847773       4.60755254      -2.00623518
O        6.95955003       5.59958005       2.13933998       2.32896052      -0.93796425      -2.89634499
O        3.27133000       4.28463995       3.98301001      -0.97856479       5.89625642       3.89671371
O        9.73408125       4.39895998       7.09266004       3.61954369      -7.06255324       2.90000702
O        7.18661998       8.54453998       6.99522999      -0.72849565      -2.78635387      -0.32234141
O        8.95825001       9.50913998       8.95509001      -0.94422349       4.05112478       1.61410081
O        4.02087998       2.81838000       7.03886004       1.11023467       1.79266985      -0.57609360
O        3.75090999       4.09090997       9.04129001      -0.55370594      -0.53335577       2.18326490
O        8.74281997       2.64806001       4.28828003       0.77655971      -3.63775034      -3.18764321
O        0.54117698       8.08824996       0.57059406       1.05061740       2.19021278       0.15569696
O        7.17693995       8.99326004       3.00521999       0.50665327      -0.19074952      -5.96849250
O        8.29927998       6.16372001       7.26625998      -2.59369840      -3.01297383      -1.30015766
O        7.85465004       3.87294002       5.57692004      -2.37952493       4.42597888      -0.73933301
O        4.58595005       1.04776003       4.99810996      -2.79741542      -1.33331125       4.45251088
O        3.79359998       7.57741998       7.26700998       3.99341033      -2.01757599       0.20368989
O        1.97808002       9.53609995       4.07513001       0.62483672      -1.42055437       0.61173921
O        9.44687998       0.97866103       1.17828996      -3.50081714       1.80185710       0.64335889
O        2.92537998       8.76876003       9.41716995      -0.04503937       3.88435785      -0.01615273
O        1.44649004       2.78325998       1.25139999      -0.23790842      -1.09522875       1.26962438
O        9.61582996       4.37834996       1.91766004      -2.59798902       0.15162249       1.20575984
O        5.34122002       0.50939406       8.24019997      -0.71413271       1.29732552      -3.34990782
O        6.16487996       8.03471003       4.69692995      -0.72745059       0.12388554       3.69428856
O        9.55052004       8.17873998       6.01423998      -1.35177374      -0.28678327       0.55802467
O        1.78459996       6.49898997       3.63437995       3.61304727      -0.47088951       6.14061624
O        7.07104999       0.48889403       5.93468999      -0.75516633       2.25826346      -5.77323198
O        3.74288003       6.82255996       9.65153001      -1.25784911      -2.49293503      -4.56109515
O        0.97269402       8.90319001       7.84670004      -1.24390705      -1.09460557       0.49939699
O        5.70066997       0.95952204       3.40376998       1.81584831      -0.67801325      -0.47426031
O        2.46058997       5.12642998       7.19286998       1.02403105       0.04932452      -0.78756653
O        9.55597002       9.33602996       3.18958999      -2.41110963      -3.04635050      -0.73502741
O        1.71239000       6.06041998       1.55241003      -3.12322013       0.98693513      -4.18798899
O        9.64674002       0.66168596       5.32817003      -3.16972403       4.31321344      -1.14145143
O        6.45161004       5.47892996       4.21546996       1.94200364      -1.53887795      -0.65073809
O        8.00686998       7.04329000       0.15576406       4.30034302       6.58663247       0.56554121
96
Lattice="9.71221008 0.0 0.0 0.0 9.71221008 0.0 0.0 0.0 9.71221008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.37311632 stress="-0.30222255982503476 0.019927627213819847 -0.011652570976025069 0.019927627213819847 -0.31842059006906714 0.0007739635093294703 -0.011652570976025069 0.0007739635093294703 -0.314340773533774" free_energy=-2696.37311632 pbc="T T T" config_type=wetmd 
Hf       5.36498998       9.03498000       5.70338999      -1.07899657       0.57706595       4.56179842
Hf       8.85852002       3.15250997       1.06363997       2.66859359       0.45994254      -2.67297814
Hf       6.34978002       5.67100997       9.66803001      -1.80095434       5.91027624       6.21600089
Hf       8.47350995       8.98710998       1.51902996       6.76389893      -0.02175922      -8.73701376
Hf       8.04609996       4.42584996       3.69792001       1.65172559       4.70413671       1.73023528
Hf       7.25212999       0.63068994       8.20079002       5.53360948      -1.75599622      -0.19213244
Hf       0.64788988       5.97913003       5.63478003      -2.81230717       1.66147283       2.35317319
Hf       6.80145004       1.22663999       1.82155996      -3.64898792       2.56672280       2.36746309
Hf       4.68663999       2.43899002       8.52373004      -0.91794372      -1.22992371       3.25384276
Hf       2.72360003       7.42634004       7.58234999      -1.92582549       1.35266154       1.27452149
Hf       1.56513004       0.46748995       9.36592997      -3.02385282      -0.35339224       2.03247859
Hf       5.14111004       3.66676003       2.73751005      -1.05479257       0.69069387      -0.23784345
Hf       9.40833999       8.08534001       7.84803002      -6.99497607      -1.79926903      -1.11449403
Hf       4.67385998       9.07408000       0.30208994       1.38285661       3.27438501      -1.30116951
Hf       3.34223003       6.42032999       1.03834996       2.52638471      -1.27982872      -1.75203876
Hf       3.77948004       0.19680988       2.95521001      -0.66319314       4.90688157       2.60255046
Hf       1.52316999       4.89164998       2.90533995      -0.66258458      -1.16047622      -0.19933809
Hf       4.55563995       5.15525995       7.34243004      -5.21787065      -0.26869661      -1.00278878
Hf       1.94319996       0.35408989       6.16643000       2.43944134      -0.49209481      -3.77409676
Hf       6.96112003       2.13344001       5.32431000      -0.34054248      -2.79396062      -0.74934356
Hf       0.05461992       2.72451997       5.97075004       1.32919899       1.23694878      -1.52547925
Hf       3.70799001       2.77451998       5.25240002      -2.04900686       2.53143270      -0.25487466
Hf       1.23404002       7.98895002       2.72056001       1.62340033       2.43453114       2.58188277
Hf       6.95808001       6.10226997       6.08370003       3.95162295      -2.91305081       2.07144219
Hf       9.25723004       6.17606004       0.42198989       3.29730485      -4.00977583       3.25411192
Hf       8.42146999       8.54631996       4.61860003      -2.75448001       2.80036253       1.18984552
Hf       6.19835996       7.05066000       2.87051002      -1.17038421       0.21294307      -1.05200589
Hf       1.59924000       3.99082997       8.18470000       1.02101314       1.02072950       1.77460602
Hf       7.61291995       3.70474002       7.88442002       3.92572043      -2.76081988      -4.04715330
Hf       0.58078987       1.47763002       3.41290996       1.75413246      -2.81090873       5.92952875
Hf       3.61428001       6.70878001       4.70228995      -0.12249990      -1.76610766       1.93422031
Hf       2.46161996       2.72861998       1.11719999      -1.27695499      -6.54585249       1.28838932
O        4.40290000       6.36371004       2.87217003       0.39652440       2.94230023       0.41814712
O        5.52003998       3.19034000       4.95038001      -3.24246449       2.67293475      -1.34519793
O        7.82185999       4.48168001       9.50452000       3.91504290       4.08234223       4.38534476
O        7.58776999       2.29412998       9.36523001      -0.43074095      -1.28799556       0.07026236
O        5.78786000       4.31288996       8.47386998      -1.07596969      -4.70825633       1.66275121
O        6.16509001       2.69117999       7.12347002      -1.89747149      -4.20822835      -0.79849891
O        0.95326002       6.56084003       8.45126996      -2.07746513       2.21993548       0.12248829
O        5.34524001       2.23956999       1.03912004      -1.23437647       1.58051078      -0.94892598
O        3.22438003       0.81078996       1.20158997      -1.37843879      -1.08448041       1.42971228
O        3.39505998       2.59759002       3.27084004       1.52421307      -1.84052027      -3.17656448
O        0.83818995       4.28188004       4.67228000      -3.10924708      -0.39242316       0.16264382
O        2.94641998       4.37577001       1.66565996      -1.72519084       5.33195312       3.48298519
O        5.45411000       9.31764999       2.09283996      -2.88198787       1.19632579      -0.14565050
O        6.91135001       9.59971996       0.38538992      -0.33745172      -0.19682315      -0.78266084
O        6.10685996       6.39931996       7.90379996       1.38421932       1.18456323      -1.09303430
O        9.15529000       7.35711996       2.07590002      -0.20133592      -1.77313412       1.38819856
O        4.88760999       5.08047001       1.20733999       3.36351414      -1.43219784      -2.64630775
O        7.33863995       3.32395000       2.39940004      -4.21821480      -2.57280026      -3.15560292
O        0.57009304       4.42746005       0.07444992       0.94005212      -0.44977113       0.16849488
O        1.07086003       2.13683996       7.38572999       3.69060707      -2.09998969       1.57253337
O        1.90852999       2.11908002       4.89559003      -3.16540283       0.54416840       2.32534453
O        5.50757999       7.46921003       0.82465803      -0.67866692      -3.26079673      -1.43162815
O        8.63708999       6.34313997       4.38158996      -0.98681683      -1.62719387      -0.53546098
O        3.11288998       8.18944004       1.88161998       0.66926093       0.71447582       3.16012516
O        4.01667999       9.39680004       7.15392003      -2.40011119      -1.66228030      -0.61428646
O        8.46794000       1.71427996       6.99838996      -3.37982488       2.49538742       0.28640300
O        0.55680800       2.12722002       0.07546989       2.78205135      -1.20548016       0.21477730
O        4.54367004       8.64274997       4.08179997       1.04867338      -6.05341092       2.43131247
O        3.01902001       1.55166998       8.97474002       0.62135775      -2.05625638      -3.26635054
O        5.16514999       5.56376998       5.65577996      -1.58091001      -2.88782136      -2.26260739
O        2.32760001       7.95867997       5.78303002       0.84532269       1.44555960       0.90679596
O        7.27212996       5.99308997       1.73190005      -0.01119721       0.02259485       0.49533067
O        3.18365003       4.92551995       3.88781003       2.45317492      -3.37313619       2.87476284
O        9.66857001       4.35805999       7.26648998       0.05512428      -1.81024455      -1.26213098
O        7.63582999       8.64532001       6.77619003       1.51587773      -1.54803175       4.81175657
O        9.03655998       0.04797987       9.03748002       0.41012431      -1.78435755      -0.05121713
O        3.25758996       3.27358005       7.28987999       3.78591488       0.39807717      -4.03021172
O        3.39379001       3.53509004       9.57743996       3.08226819       3.32486982      -5.43191033
O        8.57913004       2.56242998       4.32717002       1.71088510      -1.22330608      -1.97637575
O        1.06086995       8.99262000       1.13306003      -1.86375434       2.31589407      -3.15585963
O        7.39435997       9.12251003       2.92307998      -3.05712639      -1.49413061       3.70651053
O        8.65628996       6.25709999       7.03602001       0.37912014       1.56821301       0.28032187
O        7.63749000       4.09042004       5.76543004       1.09650654       1.36562271       1.62252533
O        4.05052995       0.93569996       5.31490003       0.79288677       0.08070217      -0.05630528
O        4.32521000       7.00388998       6.79629004       1.58636563       4.48647286      -1.38235779
O        2.05884004       9.55171998       4.21808005       1.22441341       0.20114243      -5.24662674
O        8.86619005       1.44374004       2.14296001      -4.62604730      -1.27418633      -4.16126263
O        3.14184004       8.16617998       9.32432005      -0.82077227      -0.82756061       0.48617381
O        0.81727500       2.96182005       2.31022001       2.22055184       3.03029363       0.09111235
O        9.15454003       4.80124999       2.10317997       2.03118910       1.64394358       1.13248334
O        5.43815002       0.55858990       8.49923002      -2.13590477       1.05187325       0.81371171
O        6.65786997       7.40956997       4.94761999      -2.92193029       6.15734742      -5.25430652
O        0.21643990       7.98010996       5.31455001       3.17046309      -1.69796553       4.47262869
O        1.73954997       6.62309996       4.05925997      -1.53177688      -0.63682629      -2.47578137
O        7.11091999       0.21899995       5.33263997      -2.93790914       2.56402815      -2.10793077
O        3.04580998       5.60475997       8.55151998       1.21847753       1.12140084       1.98589707
O        1.22469998       9.17385004       7.78295996       2.90829430      -0.99972496      -2.31697920
O        5.80368002       1.56711997       3.49405003       0.51301346      -0.24153846      -0.86046343
O        2.45636002       5.59233000       6.17418996       0.69952747      -1.51125615       2.25798943
O        9.66994002       9.45577996       3.13917996      -1.24713084      -4.26183875       1.09148674
O        1.38788997       6.40987004       1.48719004       1.59574144      -1.38998807      -0.49852887
O        0.06143993       0.65952200       5.34138999      -0.11887808       0.69910823       0.69064228
O        6.21631997       5.03765004       3.91849003       1.47938267       1.63483626      -3.50467179
O        7.98337997       7.35258999       9.54134997      -0.18837641       2.41780060      -2.82929702
96
Lattice="9.68084202 0.0 0.0 0.0 9.68084202 0.0 0.0 0.0 9.68084202" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.59335024 stress="-0.2683782926225059 0.0144316000494719 -0.034190738017789456 0.0144316000494719 -0.33673679529202627 -0.018751666838702632 -0.034190738017789456 -0.018751666838702632 -0.3310320342866908" free_energy=-2696.59335024 pbc="T T T" config_type=wetmd 
Hf       5.13321004       9.31331001       6.61975000      -0.57682954      -4.30678181      -4.32486231
Hf       9.17974005       3.35088000       1.01307998       0.28730808      -0.19302384      -0.69485894
Hf       7.09542001       6.07510002       0.51955801       0.28113186      -0.56948054      -2.72858779
Hf       8.73750002       8.90725000       1.39740002      -2.60246222      -2.17673350       0.61173170
Hf       8.40829998       5.05566998       3.52773000      -2.31451801      -1.41275640      -1.40703649
Hf       7.70737004       0.94065799       8.24148998      -0.90785730       2.39792309      -1.64192366
Hf       0.50405802       6.02935000       5.57203003       0.53717668      -0.86183719       3.91208772
Hf       6.67015998       1.44818998       1.40283997      -4.16276441       2.33775340       0.30074877
Hf       4.20350002       1.89975004       8.33730998       0.13074459       3.74008436      -0.60364555
Hf       2.58396001       7.30782998       7.39687998      -0.26995374      -2.28378295       3.08790542
Hf       1.30845002       0.15106799       9.32321003       4.75454823       0.64972385      -3.83479759
Hf       5.37945997       4.06648000       2.36609005       0.70694236      -4.65423873      -1.17240009
Hf       9.14477004       8.08417000       7.49138997      -1.17756586      -1.50435423       1.73920938
Hf       4.62206003       8.98357995       0.50625799       1.54081369       2.35280589      -4.19109209
Hf       3.71867000       6.26338997       1.16223000      -5.22294211      -0.99474356      -8.02546664
Hf       4.05680003       0.26667796       3.85576001       1.23411026       2.63299906      -1.10388926
Hf       1.77995998       4.64561004       2.78092003      -4.13560643      -3.68839136      -0.76028092
Hf       4.24450003       4.91944998       8.20503996      -1.76631974      -2.24399657       3.08571229
Hf       1.71439997       0.40205795       5.95528004       0.31156645      -0.57041534       1.21541782
Hf       6.64256000       1.92227001       5.01846999       2.22539007       0.55821103       3.49812917
Hf       9.55367003       2.89025004       5.86953005      -4.00178390      -0.26005555      -1.34848770
Hf       3.80612004       3.26742998       5.34693999       0.40878870      -1.65172717       0.44123918
Hf       1.71974001       8.14320997       2.65438998      -1.02262022      -2.47712326      -3.12461214
Hf       6.46358001       5.90947000       6.25764004       0.25896725       1.40348730      -4.47035977
Hf       0.52945803       6.31869004       0.17416803       0.52728411      -2.85564515       0.22175149
Hf       8.00111002       8.72257003       4.89728995       1.90023691      -2.78861644      -3.93820732
Hf       5.55303999       7.41607999       3.03292000       4.07375947       3.91483809       0.32042188
Hf       1.28848997       2.98508996       8.27625998       1.08071189       3.40881842       3.39377704
Hf       7.67853004       4.11829002       7.79970001       4.42086028      -7.72248195      -0.40924269
Hf       0.17680799       1.45272003       3.09524003      -0.01533037      -2.54563414       3.64744688
Hf       3.64224004       6.25933002       4.71483997       0.52888417       0.45018421       3.68854351
Hf       3.00242002       2.24959999       1.39652003      -2.55017471      -4.71059245      -1.40282099
O        4.28251999       5.70909003       2.85795998      -0.74102375       1.00399453       0.53591621
O        5.62864998       3.36354002       4.34080999      -2.04807717       4.15046235      -1.26424664
O        8.51052997       4.86990005       9.57278001       0.43936600       2.49507184      -1.85870058
O        8.62918998       2.68156003       8.73289997      -0.06094463      -1.41677258       4.37560728
O        5.55435000       3.25741001       8.43973997       2.86066658       2.02197787       0.53947182
O        5.45677999       1.91472999       6.56190997      -2.02611409      -2.06107581      -0.07698249
O        0.90746296       6.43642002       7.87314004      -4.07544870       2.36502844      -0.96127666
O        4.86079996       2.30320001       0.74765404       3.43077061      -1.67924589       2.71663374
O        3.34036002       0.73289502       0.00284462      -0.94733915      -1.57211796       2.02938932
O        3.82271998       2.07614999       3.25913998      -0.36872754       2.00198512      -1.35122885
O        0.42725796       4.25883000       4.39370001      -1.07012599       3.61719979       1.48161595
O        3.36580998       4.03494998       1.80410003       0.12599613       3.46290419       2.77819494
O        5.30604996       9.59774003       2.22216003      -1.51591559       0.08667267       0.47003092
O        6.82666996       9.54919002       0.16509795       0.86185963       0.44620339       2.54456098
O        6.74807004       5.57063995       8.17728005      -6.39496616       5.79960035       2.97802514
O        9.12059001       7.14987000       2.15737003      -1.01368270       1.15199019      -2.22636491
O        4.93881002       4.95838004       0.53536499       3.73381120       1.28934661      -1.36226338
O        7.00674998       3.51736995       1.12719000      -0.56171317      -0.82715227       0.50753683
O        1.22165798       4.43339998       0.21176794      -3.32433123      -1.71703784       0.21090139
O        0.26017999       1.44245001       7.26887001      -1.13351541      -0.50624077      -2.40081133
O        1.27682000       2.10009004       4.84719005       1.36844097      -2.09173388      -0.34378686
O        5.65144004       7.38551002       0.08097802       0.04809904      -1.94934583       2.85453610
O        8.36540998       6.45444003       4.77106997      -0.73642246       3.80374195      -1.52652256
O        3.66236999       7.96699996       2.09273995       1.40083154       1.21784938      -0.62629567
O        3.25002005       8.76742001       6.49307995       1.02160868       4.98807184      -3.65586284
O        7.80617000       2.22924999       6.77446002      -1.51821387       1.57691643      -1.27082061
O        0.92507803       1.78777997       0.24223703      -1.51018065       7.98298194      -0.73744684
O        4.33601003       8.12607004       4.42108004       0.36385803      -3.70246877      -0.68110652
O        2.27796002       1.39862000       7.75503996       3.63821153      -2.47723796      -0.85939643
O        4.95899003       4.36913003       6.61052996       2.98871482       1.07597881      -6.59298176
O        2.22064004       9.36257001       3.99167003       1.72143892       2.32473590       3.54188764
O        6.78941004       5.59728996       2.38986000      -0.69614174       1.50916900      -0.56336565
O        2.58413998       4.51600002       4.40286999       5.68346724      -2.53743538       1.77131014
O        0.16892798       4.33068005       7.23848998       0.52097030      -1.76118674      -1.46182661
O        7.85068997       9.60978996       6.50479997       0.38562604       0.06858019       5.98061749
O        9.00264995       9.54804004       9.12231997       2.20627872       0.92922436      -0.40455923
O        2.90231005       3.59946001       7.11469001       0.00932924      -0.72082349      -0.06004184
O        3.04538002       3.36331000       9.45307001       0.99333612      -1.78513334      -4.48645681
O        8.56142999       3.25141002       2.97489003      -0.48440393      -3.09393242       1.36325561
O        1.55926999       8.11718003       0.29280297      -1.85642061      -4.02904178       3.72267039
O        7.19175997       8.78306997       3.17088003       1.25250634      -2.82430384      -3.60220245
O        8.57615998       6.38454000       6.88106003      -2.04078574      -0.38817438       1.20638370
O        7.89239997       4.22005000       5.74397001      -1.96983857       1.07325575      -1.91107207
O        3.53821000       1.32527997       5.50334997      -0.58491742      -2.46082935       0.81673405
O        4.55206000       6.69542001       6.55155998       0.11990878       0.10351996       2.61475227
O        1.51542004       0.40835796       1.72423996       1.42484000      -1.18649753       0.77885334
O        8.59903997       1.40425996       1.59150003       0.96848287      -3.01230703      -1.22172165
O        3.60229001       8.13757001       8.74950000       1.68953028       0.45404405       2.07483257
O        1.26047003       2.71604000       2.35346003       1.29516701       4.69519235      -0.66828179
O        9.50849002       5.05998996       1.98982002       1.26553098      -0.42998449      -0.42914131
O        5.39980998       0.31714797       8.28296996       1.42072235       0.08347011       3.07645890
O        6.51378001       7.76728003       6.05600998       1.03596556       2.61165063       0.48113674
O        0.40565797       8.14367998       5.61688998      -2.12199488       1.25676702      -0.35475400
O        1.77385999       6.81256003       4.18174000      -0.04509367      -0.07122184      -1.65905838
O        5.92113000       9.65826000       4.83149005       0.19970204       3.07389248       1.01393308
O        2.62790997       5.95077003       8.95073005       4.55357468      -0.97540163       2.50305745
O        1.22029995       8.83185996       7.57173999       0.58480713       1.05134687       0.68720387
O        6.61331001       1.57971999       3.20199000      -0.84827568       0.65224626      -2.50510637
O        2.50303998       5.76654999       6.14309002      -2.18914680       0.15539395       2.43240150
O        0.23106795       9.03010995       3.14798000      -8.55268631       3.48047546       2.43306683
O        1.72739001       6.22947004       1.85876998       3.39441904       3.68714265      -2.68261600
O        8.52419002       1.32495799       4.61418002       1.83740667      -1.96947489       0.40979028
O        5.73100000       6.05795002       4.31698998       1.34494268      -0.94545299       3.88959133
O        8.39646999       7.52981004       9.42292996      -0.23623665      -2.93087059       1.00439100
96
Lattice="9.65994247 0.0 0.0 0.0 9.65994247 0.0 0.0 0.0 9.65994247" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2698.29186851 stress="-0.3459948645819112 0.044608362381616404 -0.0014897519093795032 0.044608362381616404 -0.36714742092933683 -0.008881922507953251 -0.0014897519093795032 -0.008881922507953251 -0.3653974320369761" free_energy=-2698.29186851 pbc="T T T" config_type=wetmd 
Hf       4.91011002       9.14081001       5.93266004      -0.33076195      -2.29531921       4.40681156
Hf       9.43074005       3.17270996       1.05161998      -6.08794965      -3.46972922      -0.66822730
Hf       6.98245999       5.70189001       0.50975758       0.31190133      -0.12817799       1.68291669
Hf       8.33454997       8.83267002       1.27964997       7.59058300       0.54782073      -5.68081858
Hf       7.82294000       5.29115003       3.80074996       3.05258274      -3.50471014      -0.23645446
Hf       7.53713997       1.11321003       8.03647003       3.18850182      -1.83059771       6.32821755
Hf       0.37495753       6.26777002       5.86487999      -2.00137146       0.28882093       6.17732336
Hf       6.60264999       1.99350001       1.56135003       3.08619345      -2.29076615      -1.36343766
Hf       4.68208998       1.67306002       8.26519003       1.98505053      -2.25454620       3.48625339
Hf       2.70315001       7.13339002       7.79383005       1.25486096      -0.72278751       4.33144598
Hf       1.90543998       0.07828755       9.39525000      -2.15748240      -5.43396541       2.38707746
Hf       4.72438005       4.10011003       2.51490999       1.74862778       1.99428209       2.22420588
Hf       9.31900997       8.18552005       7.98548997      -0.75428445      -0.84731041       4.87111610
Hf       5.16774001       8.52013002       0.02670752       1.83674341       2.84471122       0.62587669
Hf       3.69134000       6.44352002       1.21548004      -4.50526850      -6.00979079      -1.72630916
Hf       3.57377000       0.31800753       3.19128004       0.92619670       2.85642533       3.92383353
Hf       1.33284998       4.96594999       3.30011001       4.50387952      -3.42408488      -4.49416010
Hf       4.67084001       4.43710002       8.00918002       0.07616035      -0.92350386       0.85756712
Hf       1.96544001       0.22842750       6.12602002      -2.70988321      -1.77040971       0.73276410
Hf       6.68927001       2.18889003       4.77964999       2.48341943       2.61929772       0.28423045
Hf       0.28005757       2.91384997       5.74619997      -3.33470757      -2.46169039      -1.08422111
Hf       3.47720004       2.74847997       5.13681998       2.12748635       1.88085615       0.95079194
Hf       1.24729998       7.96985004       2.89668000      -1.41865597       1.50329655      -0.16019923
Hf       6.50079005       6.27094002       6.21414004       0.38825554      -1.25317502       3.06279106
Hf       0.38745749       5.87256998       0.33988749       3.20652732       7.64939996       2.49911314
Hf       8.20424005       9.10306002       5.05595999       1.67308642      -0.68492149      -0.34608080
Hf       5.79887998       7.77638999       3.28546998       1.55831114      -3.14684273      -2.21732794
Hf       1.58928001       3.15267997       8.16555005      -2.27477622      -1.56096704      -2.48031914
Hf       7.99803003       4.09513999       7.68720998      -2.57931686      -0.46347413      -0.51783649
Hf       0.71045757       1.10616001       3.06082995      -4.74147998       5.88379777       2.60432407
Hf       3.61938000       6.36706003       5.12145005       0.89385488      -1.47144747       0.85872778
Hf       2.80121997       2.47794004       1.03599000      -2.21880382       2.32243196       3.32404619
O        4.10672999       6.26158997       3.15196997      -1.80126004       0.53310903      -2.59267360
O        5.25994996       3.28715004       4.26214996      -0.56816059       1.81650341       0.25147796
O        8.67343002       5.02251002       9.26059002      -2.86456977       0.13795043      -0.28076597
O        8.89521998       2.74147998       8.76369996       2.53203597      -1.78028627       0.44349756
O        6.55642001       2.78333999       8.59834000      -4.72150644       1.20132929       1.53386183
O        4.80828003       2.62965997       6.64210998       2.25037504       0.75468490      -0.78305378
O        0.85515752       6.47379002       8.19963003      -0.39039483      -0.57833385      -1.31753645
O        4.85766996       2.58302998       1.28789000      -0.15735958       0.58455646      -2.26450775
O        3.45197996       0.92847696       0.11439758       5.44692335      -0.51333882       2.11017831
O        3.24372000       2.22660003       2.86364000       1.91708051      -1.57695414       4.19698520
O        0.17532757       4.63551002       4.76894001       1.01551971       0.05760458      -2.46287668
O        3.11723001       4.33214996       1.52374001      -0.68742079       4.09078650       1.83973062
O        4.46307995       8.89715999       2.13550996       3.65265670      -3.65789049      -5.45298974
O        6.21868997       0.63905755       9.63502996      -0.79439226      -0.52410683       2.59965071
O        6.39789002       5.24491001       8.03005003       1.57724386       1.77262798       0.34710092
O        8.57216997       7.01121996       1.78792002       2.05184281      -3.37970748       1.82802154
O        5.31060998       4.80807002       0.40355752      -1.58598511      -1.20657493       1.41858737
O        7.51749996       3.76714998       1.14560001      -2.15880818      -1.54573581       1.07151781
O        1.22088004       4.11309000       0.27257749       3.31616419       0.18810163      -3.55107908
O        0.79785754       1.44057998       7.16945001      -2.88332177       3.12584738       0.83449121
O        1.35452998       1.70692005       4.73838996       5.76070038       1.99963204       1.38874922
O        5.44487999       6.86563004       1.20656999       3.85517221       5.70684854      -0.88966305
O        8.23242003       6.93577996       4.65177998       3.37411186       2.19683076       0.64001269
O        3.04548997       8.00953000       0.42615754      -1.21409253      -0.15685922       1.25592669
O        2.89839995       8.18698005       6.24555997       2.84773001      -0.39093841      -3.37711928
O        7.52521999       2.34640998       6.69776004       1.85357785       2.00023226      -5.86594582
O        1.03249001       1.51170005       0.51775756       0.50432338       3.63102504      -1.17764989
O        4.31132999       8.30006001       4.31274005      -0.84078336      -1.19358914      -0.11184874
O        3.01125996       1.37249999       7.38587001      -1.31831171      -1.76887204       0.28994428
O        4.47642005       4.96152004       6.22329999       1.29416788      -0.79348633      -1.34688022
O        2.07578002       9.00210000       4.34052001      -0.75670421       1.04732686      -2.82110530
O        6.60268998       5.61820998       2.57968001      -3.89404550      -0.04328067      -5.23077438
O        3.20057001       4.31213002       4.15508998      -3.78893745       4.75467004      -3.20849160
O        0.24816750       4.31367001       7.10152999       0.53273140       0.79170199       1.45164577
O        8.25295002       9.30472001       7.00408995      -3.37656010       2.37298726      -4.00292483
O        8.87934000       0.26960755       9.37839997      -1.06557265      -0.23446715      -2.82647355
O        2.50714997       3.66771999       6.42284001      -4.30774570      -2.43895712       2.70086050
O        3.32177997       3.10546005       8.97978998       2.91378476       2.55925530      -2.69104772
O        7.90356004       3.38310998       3.68895999      -1.31046802      -3.09241002      -0.75080126
O        0.49147904       8.05043000       0.19215751       0.96751951       0.04071659       3.41230382
O        6.95187004       9.06158003       2.23783000      -7.87330392       0.76471110       5.92643982
O        8.27163998       6.69928003       7.34289003      -0.24029184      -1.73470817      -3.12185482
O        7.74379000       4.56038001       5.72797997      -1.99893112       1.61618794       1.41410105
O        3.63698003       0.86160302       5.14565999       2.97988409      -2.56898174      -0.05344385
O        4.72940998       6.98276003       6.94909001       1.77952485       2.66207987      -1.20833964
O        1.90293998       0.03496754       2.24236998       3.55730203      -2.23754585      -6.97124867
O        8.77462999       1.50842001       2.04491003      -3.05107208      -0.50135391      -1.07397678
O        3.84994003       8.71658997       8.36675998       2.77513470       2.13182510      -2.74285938
O        1.21731002       2.87354000       2.34877000      -0.61026214       2.63516630       2.99152952
O        9.45881996       4.85579004       2.07755001       0.24006985       1.32069832       2.94273634
O        5.80062003       0.22983756       7.45156998       1.12133789       0.28951080      -0.37928665
O        6.54650997       8.02438998       5.37983999      -1.17582731      -0.06624624       1.17261049
O        0.42855755       8.34549004       6.00003003      -1.68904272      -0.94653832      -1.68131521
O        1.47365997       6.69732003       4.29631003       1.25817043      -1.84756401       0.64542516
O        6.34859002       0.27960752       4.76373996       1.50229926       1.19630506       1.56034623
O        3.45741996       5.60454995       8.89077003      -2.01621646       2.33759987       0.75469223
O        1.52925004       8.79211005       7.91571998      -0.54861282       0.22742983      -3.88208486
O        5.72601001       1.35764000       3.11319003      -0.03598544       0.64130545      -1.26716849
O        2.19952997       5.71897999       6.53439003      -0.12917266       2.81033539      -3.74334621
O        9.42163005       9.10396999       3.14208997      -4.18705908      -2.32077303       1.62941797
O        1.75355999       6.53491998       1.86509001      -0.12907647      -4.55902956      -0.83074340
O        8.90428999       1.48662003       4.88987998      -3.26726650      -3.84987904      -1.46844830
O        5.73018002       5.98623998       4.49021000       0.81193327       0.30658125       1.29197382
O        7.44824996       7.65226002       9.59767999      -3.02827721       0.76142110      -3.15753374
96
Lattice="9.6368779 0.0 0.0 0.0 9.6368779 0.0 0.0 0.0 9.6368779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.57152086 stress="-0.38381541865399815 0.019705472630249483 -0.017107182138455034 0.019705472630249483 -0.38667147051531864 -0.0005597634170645864 -0.017107182138455034 -0.0005597634170645864 -0.34223374962007186" free_energy=-2692.57152086 pbc="T T T" config_type=wetmd 
Hf       5.21530004       8.96123996       6.00431999       2.84658492       1.09793969       4.50327532
Hf       9.34356998       3.21188997       1.41145000      -3.30296860      -0.54359258      -1.16022263
Hf       6.82921997       5.41929000       0.51392207       1.85516516       2.92500543      -0.67323946
Hf       8.25057996       8.98374004       1.12915000      -0.88072201       2.87665614       1.51890592
Hf       8.05964999       5.46198002       3.51473002       2.25222827      -3.35561276       0.87045024
Hf       7.81549998       1.19374001       7.83267000       1.86314711       2.61668323       4.85461607
Hf       0.50642208       6.29063000       5.82383997      -2.50444878      -0.54722712       0.36400502
Hf       6.61726995       1.97141997       1.97787995       0.53185523       2.12026933       5.02765008
Hf       4.46453001       1.75197997       8.36111996       1.87462518      -3.92926181       4.38156157
Hf       2.71410996       7.28612999       7.79095003       0.59352903      -2.15092279       4.13380070
Hf       1.64199004       9.59144002       9.41774002       4.81636415       4.34847144       7.44237407
Hf       4.61832003       4.50308002       2.87315998      10.52042190      -4.64925634       0.79612474
Hf       9.21996999       7.93913004       7.98302997      -4.48011685       1.01585260       1.53852154
Hf       5.57977004       8.59390000       9.21507002      -0.10484771       2.74185256       2.10051220
Hf       3.62489996       6.48866003       0.97618403       3.97733949       2.92079146      -2.87773721
Hf       3.68693996       9.48413001       2.93502999       5.09341054       2.65525069       0.53565608
Hf       1.85674999       5.00039997       3.18083003      -4.83215391      -0.75142020       0.83563911
Hf       4.39944995       4.57418997       8.21487995       5.35175880      -2.68945009      -0.04430863
Hf       1.71446004       0.20719210       6.07206002       1.08384370       3.38916446       0.39303560
Hf       6.28978003       2.23249002       5.18597001      -4.10985950       2.20167061      -5.44868659
Hf       9.50517002       3.07004997       5.43237996      -1.82935611      -1.57358400      -3.62685867
Hf       3.19807001       2.74669003       5.34186000       7.32988923       2.22679827       0.38472574
Hf       0.98161903       7.77671000       2.79498004      -0.94276102       0.96186507       0.83549528
Hf       6.46168998       6.11998999       6.19830996       2.13940950       3.48047213       1.07827841
Hf       0.63362212       5.82146004       0.32574208       2.80225532       3.36355481      -4.46686257
Hf       8.31218004       9.01163003       4.86876995       0.50950134      -0.56388065      -1.65821676
Hf       6.00245998       7.55573996       2.85561999       2.17212215      -0.59856665      -0.92280222
Hf       1.48274998       3.18963004       8.25696998      -2.25118385      -3.04876501      -0.55703987
Hf       8.04843999       4.09162003       7.54655996      -3.83653875       3.70558923       5.91376243
Hf       1.00427996       0.98168302       3.33121996      -5.49997504       4.71813346      -4.55320809
Hf       3.73784995       6.67650003       5.08455998      -0.05064829      -2.27453102      -1.21046135
Hf       2.78657003       2.45438000       1.47915003       2.85528989      -0.67782779      -1.29863620
O        3.89103998       6.21334002       2.77384000       1.18714994       5.84477592       5.62525909
O        4.85777996       3.26873001       4.30399995       0.81971919      -0.96795484       1.03475556
O        8.63280995       5.54425005       9.26973001      -3.83085935      -2.22744933      -2.21349947
O        8.96732998       2.95871001       8.93467002       0.72038142       0.77753555       0.43243661
O        6.33958996       2.85713000       8.00091004      -0.07788461       1.57154909       3.95556095
O        4.76443996       2.27724002       6.58371000      -0.21880903       2.66441795      -1.80442791
O        0.78204295       6.35980996       7.88032995       1.67191451       1.40482609       2.14354257
O        4.88131004       2.62800002       1.77753003      -4.24541643       2.63794838      -0.13626010
O        3.62532996       0.82302696       0.63072209      -2.32526035       3.74212521       1.43022974
O        2.80739002       1.47282997       3.31168996       4.07447263       5.24788251      -3.04047307
O        0.24208213       4.87307003       4.48481997       1.54109636      -1.56042235      -0.20124943
O        3.10866995       4.37797003       1.87397995      -2.54180803      -1.78711012      -0.82232008
O        4.34513998       8.38155997       1.36578999       3.51947762      -1.54622157       2.63739954
O        6.57481999       0.63802213       0.84362212      -0.36585400      -6.88322481      -6.06357970
O        6.53949003       5.29130002       7.90313004      -1.05680826      -2.51017696       3.80618768
O        7.73391003       7.04507997       1.64982000      -1.06287442       0.67303871       0.36003087
O        4.99880998       4.74012997       0.63652215      -1.26231554      -0.75494200      -0.41293663
O        7.16151003       3.72113999       1.24031003       3.55441915      -1.06966052      -0.24185176
O        1.46631005       4.17375003       0.59372207      -2.13614565      -4.79454214      -2.07354233
O        0.42263299       1.83264999       6.95586002      -0.05774882      -0.16265006       2.08293997
O        1.53826004       2.15455997       5.02405003      -0.57912617      -0.35894048       0.78346609
O        5.52736999       6.76043001       0.05104404      -1.44153660       0.32728071       2.03653140
O        8.99537002       7.06265002       3.90240995       1.38715084       2.20109537       2.56129807
O        2.37253998       7.77486001       0.05843205       1.40521854      -1.38957744      -1.55252253
O        3.56058999       8.27020999       6.49177005      -4.22021345       0.15743427      -5.35230334
O        7.67545003       2.60050996       6.37112000       5.13820505      -2.72430983      -0.95082799
O        0.93470102       1.69118997       1.40722211       5.83892410      -2.36123448      -5.30521767
O        4.88656002       8.38018999       4.18651003      -5.46568321      -1.26107758       0.29699997
O        2.68641001       1.39353996       7.70434004      -4.40278583       0.28343461      -0.60308291
O        4.56759998       5.85007001       6.81121000      -2.10913598       0.12275761      -3.77918370
O        1.85143004       9.14903996       4.03058997       3.40164728      -4.52011332       5.62948577
O        6.47259998       5.52110997       2.61471000      -4.01685704      -0.75615354      -3.13969187
O        3.21528996       4.80216005       4.47156001      -0.21943931      -2.70649325       1.42422959
O        0.20469211       4.32443996       6.93918003       3.14059305      -0.05700533      -1.03456597
O        7.91112999       9.20620997       7.03434998       2.79336935      -2.34249276      -3.25918177
O        9.50298996       0.69732208       9.15256003      -2.36218701      -3.69482493      -0.94389447
O        2.71065003       3.75516000       6.97916999       1.45297061       1.95416141      -1.37765795
O        3.27034997       3.32151996       9.24611002       0.95702064      -3.10652137      -0.20065725
O        7.56642995       3.25635000       3.78971997       1.12831376      -1.82308005      -0.51854586
O        0.18928206       7.68042998       0.43542209      -1.55253250       5.57363956       0.79478700
O        7.30832998       8.95123996       3.07114000      -0.48234559       0.19054088      -1.66581253
O        8.32422999       6.55575998       6.85132996       1.29897069       1.37509530      -0.17124587
O        7.78970996       4.68816002       5.54373997      -1.46983677       1.66954343      -0.25722190
O        3.89357997       0.89621904       5.15506001      -1.30273534      -4.28931034       1.15163894
O        5.73962001       7.54768999       7.62531995       0.10605684       2.22634529      -5.43585123
O        2.11898996       9.19515001       1.88198001      -3.29244099      -1.19370813      -1.43245473
O        8.57524002       1.49692005       1.75438996      -2.40719580       0.29631146       1.54696655
O        3.98742003       9.34936001       8.48951999      -1.73894291      -1.55613764      -2.42218059
O        0.94999196       2.97403997       3.05551004      -0.36012648       6.15866316       0.87882701
O        9.49277998       5.34398002       1.99687000      -2.17635813      -2.44556502       4.31622634
O        6.03352002       0.54432209       8.07503999      -0.29623014      -0.25854897      -1.60484001
O        6.87813002       7.89330996       4.98720998      -3.43732586      -5.48545119       3.33337604
O        0.34681206       8.43814001       6.02676004      -0.98975049      -3.80186595      -1.82514942
O        1.89286997       6.79329996       4.36401005      -1.32657868       0.81404995      -3.14981888
O        6.51135999       0.43252206       5.46880004       5.13604428       3.52225752      -1.57059294
O        3.23408004       5.72947999       8.95620999      -4.63116952       0.41558607      -2.33002910
O        1.47950004       8.85312999       7.76771995      -0.72745554      -1.48665404      -2.29289283
O        5.65574998       0.86635899       3.21555998      -2.36093652       0.32529933       1.67409700
O        2.30023997       6.03250998       6.38057002       1.64915432      -0.22333968      -0.61245160
O        9.42049000       9.24927997       2.72604003       0.20581453      -1.66265459       0.74257426
O        1.88217005       6.43034998       1.80797004      -1.17910998      -0.62366839       0.77473185
O        9.59986998       0.83025799       5.00027999      -3.56232725       1.44732582      -0.33267173
O        5.64387002       6.04757001       4.45136998      -2.71326508      -0.79093698       0.26041216
O        7.54513004       8.28704003       9.11261999       2.03416749      -0.45302301      -0.59341333
96
Lattice="9.62111556 0.0 0.0 0.0 9.62111556 0.0 0.0 0.0 9.62111556" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2692.81001342 stress="-0.3499329944660244 0.0389538546311061 -0.0064735083856242975 0.0389538546311061 -0.40429090642114557 0.03248384233943754 -0.0064735083856242975 0.03248384233943754 -0.3386548551863628" free_energy=-2692.81001342 pbc="T T T" config_type=wetmd 
Hf       5.05425996       9.11625002       6.28870999      -0.45013911       0.82322768      -4.46493130
Hf       9.16110001       3.48766998       0.95437300      -2.70383650      -6.26362762       3.56866358
Hf       6.93188003       6.01172000       0.49318444      -0.31181054      -1.91407585       4.61177121
Hf       8.23671996       8.79542998       1.34008997      -3.01549846       3.25071220      -1.27635497
Hf       8.01389002       4.84895998       3.51243001      -2.35100246       0.26705323      -2.66120534
Hf       7.86593997       1.33782997       8.26753996       2.57007733      -3.82242095       1.35298309
Hf       9.47035999       6.13535999       5.82532003       5.71185712       0.42951756      -0.16002823
Hf       6.56052998       1.50965001       2.29765998       1.94213800       3.64858827       0.82724950
Hf       4.89134003       1.75322000       8.37808003      -6.51285262       3.10346295      -0.05449152
Hf       2.71015001       7.27833005       7.61023997      -2.67433217       0.71176651       2.02278258
Hf       1.87523999       0.05073445       9.56110000      -1.32393165      -1.38852968      -6.53827311
Hf       4.85572998       4.39056001       2.75864996      -1.95881261      -1.09675412      -0.90976629
Hf       8.94371004       8.16508999       8.19411997       5.10377874      -2.31400683      -5.02137362
Hf       5.33109996       8.61625999       9.30048996       1.51956258       6.63997214      -1.08807076
Hf       3.77226998       6.69541004       0.98591102      -2.47336499      -7.51334449       9.54153036
Hf       3.98016998       0.00302440       2.85160004      -0.45235767       2.45036090       2.31887751
Hf       1.34297996       4.70976005       2.81098998       7.73531706       5.92332005       1.41595001
Hf       4.62055999       4.88335999       8.27144998      -2.79558984      -1.62676321       2.65188216
Hf       1.66162996       0.14700449       6.05779004       1.39947329       1.06145552       1.53654746
Hf       6.62175001       2.29993999       5.37994002      -7.21945131       8.48583352      -3.99259919
Hf       9.36939004       2.91087996       5.22680005       5.39402736      -0.64306936      -2.77994935
Hf       3.67203999       3.14571003       5.59692003      -1.13594705       1.91707117      -0.86045164
Hf       0.97908801       7.84960995       2.77056003       6.94168322      -9.99855864      -2.71004190
Hf       6.29826001       6.23601004       6.43805001      -1.37721603      -0.47793316      -2.22374371
Hf       0.93868443       5.74277999       9.44344001       0.00196769       4.09551348       2.98631421
Hf       8.30552999       8.99539996       5.02857005      -1.74142592      -0.17696575      -0.57092366
Hf       6.04715005       7.30462004       3.41402996       0.18480931      -0.49705036      -0.89951731
Hf       1.26795999       2.87787001       7.86961004       1.06645429      -0.03281960       0.06579160
Hf       7.90114998       4.31507004       7.64011998       2.29952329      -2.28641490      -2.93039004
Hf       0.78073996       1.07826998       2.91080001       5.21384090       3.62415588      -3.79052722
Hf       3.36354999       6.26946997       5.03143002       1.45055118       0.47105351      -6.13635143
Hf       3.24624001       2.49745004       1.06649999      -0.88291626       2.29572916       1.08991311
O        4.33603003       6.28915997       2.82832001      -1.75992321       2.30654603       0.80524238
O        5.26054005       3.32901999       4.23302001       0.06966929       1.47544235       3.45049503
O        8.47670003       5.09591997       9.17432000       2.82126301       1.74449139       4.42487228
O        8.94846999       2.77018000       8.92100998       0.80380069      -0.80295335      -5.59648665
O        6.68071003       2.92620996       8.06332004      -3.61534994      -3.88083939       4.29178086
O        5.44254000       3.88921002       6.64607998      -1.37039144      -0.43238152      -2.00541945
O        0.64941096       6.67504002       7.86394003       1.48924707       0.47739754      -0.38757570
O        4.98030004       2.52038005       1.65773995       6.76249816      -0.46947591       2.11282165
O        4.17000998       0.74555901       0.44278442      -0.21901052      -2.03029113      -0.35402369
O        3.17314003       1.92103997       3.09730995      -2.47170043      -3.37186840       0.51707746
O        0.02676440       4.64697996       4.39721003       6.20096885      -1.18766091       1.76397182
O        3.23419005       4.26726002       1.60869997      -4.22724969       1.70871446       3.21833740
O        5.33319996       8.26981997       1.66332001      -2.61861799       0.71072485       0.72539122
O        6.80322002       0.51718441       0.61528448      -2.32943010      -1.17974916      -2.52502056
O        6.49308000       5.55847001       8.31665999      -1.61700803      -1.69165160      -1.12369304
O        7.61010999       7.23880997       2.26390997       1.25009332       0.01970030      -5.36499501
O        5.04469003       4.95766002       0.81188448       4.41260017       2.63772125      -2.53036024
O        7.31694998       3.58494003       1.40311001      -1.66107382       1.22342306       0.19685468
O        1.26337004       3.96090004       0.01399439       1.57682948      -2.97634464      -0.20510640
O        0.46118442       1.01301005       7.35405997      -1.14698642       6.06513369      -1.33524592
O        1.64275997       2.38641996       5.60033995       0.36715505      -0.67096394      -0.49654441
O        4.91560997       6.84839001       9.28416004       5.98947109      -2.32744889      -5.88358468
O        8.95076000       6.67116001       3.88301999       0.75437817       1.64279813       1.12001077
O        2.95565000       8.00123999       0.06291440      -2.00822631       4.94580362      -2.63263624
O        3.15979997       8.06274999       5.95909000       0.38192402       3.56449048      -2.22305203
O        8.18997000       2.37005002       6.48808000       0.47937150       1.10282751       2.73017305
O        1.62620001       1.69976999       0.80947602      -7.46508124      -0.71928904       1.87232399
O        4.62082996       8.30183000       4.24628003      -2.33719722       3.19909833       0.40114755
O        2.48919003       1.47545003       8.19132004       3.80901080      -1.05124813       1.17117192
O        4.06659001       5.95249001       6.77360998       4.79050707       1.63017664       0.62703166
O        1.83473000       9.25245000       4.14273999       0.46858428       1.33397672      -1.19674838
O        6.55746999       5.40191003       2.56857000      -2.18258982       1.82282331      -1.32064404
O        3.01382003       4.38177997       3.97793999      -0.18666630       0.11406892       2.84824440
O        0.28913444       4.42307004       6.97553998      -2.24357929      -2.55124886      -0.82694771
O        8.35679004       9.56225002       6.96531004      -1.52023230      -3.50719709       0.17134963
O        9.26679999       0.00354442       9.38183005       0.41829014       3.55779967       1.19248230
O        2.94621995       3.92907002       7.39860996      -0.63843390      -2.69524303      -4.96426978
O        3.85291004       3.50472004       9.23279002       2.55779619      -5.02810977      -1.48746162
O        7.74976000       2.83343999       3.77832003       0.01559664       0.38297790       1.87266457
O        0.29252444       7.62542998       0.59947401      -1.07857127       0.12905173       0.97002992
O        6.94847001       9.24543996       3.48435002       1.76168253       0.47259157      -2.75884547
O        8.23142999       6.39012001       7.29673005      -2.51073169       1.73696238      -1.97570059
O        7.72024001       4.87941004       5.58067998      -0.62905691      -1.38200877       0.02835183
O        4.09023996       1.38489002       6.37000005       1.50995088       0.12327834      -0.82775257
O        5.74350004       7.78301000       7.45771998       1.40879347      -0.42125372      -2.17109589
O        2.04519998       9.29800002       1.81819996       1.97514445      -0.93546677       3.34770958
O        8.44026996       1.58926003       1.56988002       4.43661003      -1.82515089       2.34629863
O        3.97535999       9.20491005       7.89052000      -2.10578466      -0.67802336       1.45687417
O        0.56661299       3.06830999       2.81606002      -1.31114205      -3.71495521      -0.39795694
O        9.28772005       5.24858004       1.62057003       0.92562006       2.58194644       4.10002398
O        6.02871002       0.41298446       7.82344004       3.27500534       0.28779520       2.24231106
O        6.99613003       7.48312002       5.14110997       1.42569949       2.22804602       2.04483925
O        0.28703444       8.05364996       5.92268004      -1.27606401       1.79465625      -2.88610673
O        1.87256003       6.69297003       3.85740002      -0.02019265      -2.37371868       2.45930160
O        6.78175002       0.66178449       5.77834002      -0.94723753      -8.51469268      -0.13835058
O        2.85832000       5.81612003       8.83107996      -0.24491602      -2.02313464       2.66446665
O        1.36018002       8.78746004       7.64724999       2.71028788      -1.44626812       4.24668593
O        5.44683996       1.33244003       3.95820997      -1.93511191      -4.66407739      -2.26418932
O        1.99908001       5.80080003       6.22662003      -3.27684334       1.05115981      -0.78041785
O        9.41742000       9.07591003       2.78241998      -7.11026238       4.37092113       1.60458573
O        2.02516997       6.20302001       1.61418998      -4.29922506       0.63793102      -0.38484855
O        9.10370005       1.01773998       4.22373996      -0.06413990       2.25382501       5.48382283
O        5.48360003       5.82048003       4.71186996      -1.37663809      -0.98835722       0.72377608
O        7.40858004       8.02106997       9.22396005      -4.19775990      -2.93968803       2.89129236
96
Lattice="9.5766814 0.0 0.0 0.0 9.5766814 0.0 0.0 0.0 9.5766814" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2696.09926593 stress="-0.3693157850565485 -0.004758017568745689 -0.0057467451531046584 -0.004758017568745689 -0.3471635464274027 0.030110986999617565 -0.0057467451531046584 0.030110986999617565 -0.4206552473680934" free_energy=-2696.09926593 pbc="T T T" config_type=wetmd 
Hf       4.81528996       9.26340000       5.93694000      -0.73227485       3.22239182      -6.20226259
Hf       8.89074997       2.96866005       0.95996702       0.38772043       4.74762634       2.12118107
Hf       7.22085005       5.83373996       0.48967104      -2.09702542      -0.86894189       2.75673396
Hf       8.19793999       9.07303999       0.88612899       0.92263045      -2.94501899       6.36374435
Hf       8.24194005       4.51904001       3.37670003      -0.52178925       6.50277409       5.06899886
Hf       7.82173002       1.32715997       8.52696996      -7.53175595      -2.21508763      -6.29732591
Hf       0.37975861       6.25494003       5.77986001      -1.46508592      -5.01444710      -1.23079117
Hf       6.53065000       1.69041997       2.87795001      -0.95260174      -1.48780130      -0.48804413
Hf       4.36406996       1.34742998       8.27157997       2.59565816       6.08409173       4.97041763
Hf       3.04430999       7.10244999       7.57403001      -4.39897343      -1.67739216       1.23913332
Hf       1.81570997       9.42577004       9.49618997       0.24297945       0.45879278       4.75308003
Hf       5.06511005       4.47550001       2.86346001       2.67130536      -3.72448478      -4.99257545
Hf       9.23870997       8.34395000       7.64633999      -1.59329833      -2.50207413      -1.39528154
Hf       5.65654999       8.37140002       9.29870999      -6.20982982      -1.89929162      -1.79485815
Hf       3.55393003       6.32442996       1.04678002      -1.23709784       0.73977136      -0.88489903
Hf       4.02130004       0.29419862       2.96774002       2.54388857      -4.14123779       0.14055264
Hf       1.73425005       4.85289998       3.18755004       0.51572175      -3.75660257      -3.64271704
Hf       4.69670000       4.51466998       8.24885997      -2.17473563      -0.46505166       2.58528609
Hf       1.85022002       0.36957860       5.83813000      -3.23388632      -0.06853178      -1.68714534
Hf       6.64240001       2.37662003       5.88899003      -6.19669294       1.47183877      -2.75113140
Hf       0.01260856       2.91066003       5.43213004      -2.17630693      -1.65212016       0.56838556
Hf       3.85526998       3.21197996       5.26026998      -2.20830361      -1.55330991      -0.22021086
Hf       0.63772596       7.70248003       3.22984996       7.60011840       4.90881338      -4.75994709
Hf       6.27088999       6.47613005       6.37210000       2.15099741      -4.22891078      -3.57608168
Hf       0.70893903       6.09275998       0.18147859       0.51029108      -5.10068372      -3.02008953
Hf       8.10849005       8.91360002       4.93364999      -2.77082786       0.33032700       0.12462482
Hf       6.00051997       7.43696999       2.93698000      -1.30004367      -0.37732362       2.44590383
Hf       1.37264001       3.22256995       8.14118005       3.42898857       1.36324965      -1.76493724
Hf       8.03077001       4.33784997       7.65871996     -11.56744813      -2.36304298      -6.03297484
Hf       0.85777703       1.25135996       2.90053000       2.75707927      -1.34499667       2.43345960
Hf       3.71976003       6.49201997       4.85679999      -0.52494978      -2.30244543      -1.24689292
Hf       2.89417999       2.59520002       1.09836003       2.78152754       1.94873032       2.20330197
O        4.36712004       6.19948003       2.81342999      -0.84042384       3.80202075       2.07247413
O        5.28139001       2.87057999       3.89740996       0.72560281      -0.22981400       4.01609510
O        8.57754000       4.68766000       9.27248999       1.52445490       3.60939569       5.39661560
O        9.14755002       2.62106003       8.62345004       1.70655258       1.94527120       2.82684467
O        6.74953003       2.91299003       8.67166001       1.76690922       1.77884124       0.58809242
O        5.78138003       4.05821997       6.49167004       0.96664245      -2.77195081       1.18105665
O        0.89241857       6.51233996       7.59321000       0.33308898       2.16345844       3.40417412
O        4.75806000       1.93789999       1.86702001       0.72955437      -1.09593693       1.66706381
O        2.70943997       0.68831861       1.87335996      -4.53999572       0.30356451      -6.83941172
O        2.48404004       2.66803998       3.07547998      -2.69933330      -1.23060567      -0.56376443
O        0.43308502       4.66831002       4.51212996      -0.91188564      -1.56057055       1.52952522
O        3.15701000       4.41961002       1.83901003       0.72078261       0.52520827      -2.87224491
O        4.24645998       8.09486004       1.72983002       0.24428421       0.67573150      -2.30026098
O        6.02901998       0.57006297       9.54467996       1.84753805       3.51518695       0.66390122
O        6.29475000       5.60373996       8.22403999       4.79111422       1.25149486       1.59093629
O        6.78215999       7.67954005       1.13705997       1.02502452      -2.47583129       0.49177050
O        5.04558003       5.13721997       0.72010103       5.32072282      -0.28124199       0.86383634
O        7.15076004       3.41066000       2.20893004      -0.42742063      -0.45248124      -4.18157417
O        1.06146998       3.93604996       0.44131857       0.50252999      -0.36210009       0.78130453
O        0.80341864       1.50511999       7.25072001       0.76500888       0.22658535      -4.07793759
O        1.83606003       2.61678002       5.23226001       1.74522735      -1.00018490       1.22768616
O        4.42418998       6.80649003       8.90194003       0.03694194      -0.46116094       1.09834329
O        8.92198996       6.79755001       3.80397995      -7.61780054      -7.39904028       5.17911659
O        2.15122000       7.32573003       9.54788001       0.82990029       4.01748072      -1.24601633
O        2.90880004       8.25008004       5.93889000       2.22176732      -2.14635355      -1.78134487
O        8.11594003       2.26328000       6.83442004       4.50266453       2.09743726      -0.94712753
O        0.87403498       1.76319997       1.10315000      -0.56826538      -0.21160096      -1.98258137
O        4.57193001       8.14573999       4.24443002      -1.68410625       2.10132160      -0.43123855
O        2.39330998       1.66319998       8.96054999       1.24336688       1.61860848      -0.15819973
O        4.30415997       5.78478003       6.64145000       1.63208734       1.86198401       0.55598350
O        1.97772003       9.15995000       3.71967001      -0.20844724       2.03326674       3.58693476
O        6.76912000       5.49016004       2.57724997      -0.67820224       5.17571857      -2.29813853
O        3.47087003       4.55689999       3.96987997      -2.45579062       1.01718271       4.42152541
O        0.00226862       4.41973002       6.86971997      10.40040971      -2.78264456      -0.88661453
O        7.81507001       9.57005999       6.74406003       1.64183530      -0.75005850       1.71853655
O        9.29789003       0.18793864       8.99086996       3.16209785       0.28117165       2.42786331
O        3.57615003       3.31032003       7.17028000      -2.00966000      -2.75484454       0.60730937
O        4.77054004       2.99888003       9.49813997      -4.95239423      -1.75228097      -1.01449255
O        7.66584999       3.03048002       4.50167998       2.04825381      -2.61071749      -2.83322403
O        8.93703005       7.42426001       9.47526003       1.55699920      -2.09353411       2.99992433
O        5.96606997       9.32506003       2.61809002       1.13472849       3.33638139      -1.27470061
O        8.12337001       6.67652996       7.07413998       1.40134990       0.55041290      -0.20685158
O        7.97881996       5.00314997       5.49906999      -1.25972466       1.91524231      -0.23094010
O        3.29434996       0.74879105       6.91282998       1.76933495       1.28789363      -3.21957394
O        5.11227999       7.94569001       7.12174002       2.17744480      -1.40901493       2.27652213
O        0.64217596       9.05845997       1.86890001      -1.50164579       0.11391849      -6.33585282
O        8.13502004       1.29251997       1.69074002       0.29197830      -0.73360807      -1.61751119
O        3.71201001       9.24774997       8.80308005       1.83291436      -2.76475330       3.12458744
O        9.52896999       3.12945004       2.97114003       2.22818536      -2.23725382      -1.08379323
O        9.08888001       5.43759996       1.73197003      -1.24834811      -0.52583984       0.26427916
O        5.78871002       1.03781002       6.95919998      -1.12446366      -0.39530479       2.13287611
O        6.60930003       7.76334003       4.78096005      -0.45548890      -2.39215491       3.14288098
O        0.17616861       8.21311002       5.66511002       3.38858231       0.17615280       0.50323298
O        1.85134997       6.52008003       4.20551996      -0.23033384       2.30011581      -2.02757367
O        6.57733000       0.78731861       4.65844001      -0.76786974      -0.98568255       0.54811410
O        2.58994999       4.96474001       8.73884005       1.13675778       0.92644318      -0.17155859
O        1.76335004       8.82643001       7.71592004      -4.33677129      -0.11516111      -1.25561344
O        3.86487999       1.17110000       4.61390997      -0.45001166       0.50418761       4.12778897
O        2.32897000       5.61445004       5.98107998      -1.75890583      -0.93710434       3.38817576
O        8.29263000       8.74499000       3.05196003      -0.63303874       1.09341900      -3.84508895
O        1.62650999       6.37283003       1.84658002       0.19202524       0.59930491       3.05826586
O        9.33041005       0.74727898       4.89001001       4.66967331       7.19561384      -2.59370536
O        5.52921001       5.30589004       4.70578999       0.16145788       3.06988485      -0.83706490
O        7.35279996       8.32607005       8.54875997      -1.23144599       1.75931925      -0.13627493
96
Lattice="9.56632945 0.0 0.0 0.0 9.56632945 0.0 0.0 0.0 9.56632945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2695.40225526 stress="-0.37241461297947814 -0.007621304755965641 -0.01561447846337217 -0.007621304755965641 -0.4194208073854326 0.029307441932684083 -0.01561447846337217 0.029307441932684083 -0.4388368356473274" free_energy=-2695.40225526 pbc="T T T" config_type=wetmd 
Hf       4.93795004       9.37349004       5.71644999      -4.72167275      -5.73786387      -1.98397984
Hf       8.66832997       3.19839004       0.92416501       5.74192701      -2.25395723       0.35215512
Hf       7.28732002       6.16696996       0.48737053      -2.77102121       0.86498440       1.43740742
Hf       8.10037996       8.91640001       1.00016003      -0.97392438       2.98218862       1.69254744
Hf       8.12086998       4.92955999       3.84026999       2.56732394      -4.75489625       0.58701458
Hf       7.47738002       1.11880002       8.04989997       2.99070347       2.95212853       5.47871828
Hf       0.72807057       6.09002003       5.80499995      -4.67595311      -0.23444020      -0.37667618
Hf       6.73504998       1.79553001       2.83475998       2.67476110      -1.59813461      -3.16728583
Hf       4.57568003       1.58636002       8.52971998      -0.69173369       1.90069022      -1.16420020
Hf       2.83706002       6.98085997       7.70489001      -2.19980928       2.69412544      -1.22272227
Hf       1.61850996       0.04081054       0.01692054       0.29989386      -1.21794954       1.23830503
Hf       5.34600001       4.46833998       2.60006999      -0.24846609      -2.70064834       2.50385909
Hf       9.14038002       8.23427002       7.58824996       2.89282688      -4.07248535       3.47589800
Hf       5.18828998       8.39022998       9.20406996       0.31145679       1.93394082      -1.94191189
Hf       3.54248000       6.45783000       1.08486002       2.80008191      -0.49281621       0.58015444
Hf       4.04521004       0.10939050       2.70944997      -0.09443834       1.54848354       1.45603463
Hf       1.78583004       4.64122996       3.04523004      -5.22982161       1.74192385      -2.09621721
Hf       4.72518005       4.65144995       8.44554001      -3.28817911      -1.02833739      -0.07183067
Hf       1.74537997       0.37071057       5.90632001       1.61135896      -5.72302191      -2.06660465
Hf       6.55949004       2.37055997       5.60662001       0.63921317       0.89083220      -1.90469246
Hf       0.05189055       2.94171002       5.60999004       1.33741205      -3.91517303       2.12487128
Hf       3.53741004       2.69899999       5.35183996      -1.50179322       9.72020240      -6.93588457
Hf       0.34481050       7.54590001       2.89481004       2.81432191      -3.54043139       2.30173401
Hf       6.52274003       6.38533004       6.29700001      -1.54215660       2.76434338      -0.87251321
Hf       0.93568402       5.82621004       0.19392050      -2.09012882      -2.12164851      -4.30665983
Hf       8.16660995       8.99183004       4.80641004       7.34552674       0.30740912      -0.54278187
Hf       6.04511004       7.58471003       3.19907001       1.89880575      -1.65586718      -1.67032240
Hf       1.72549998       3.05258005       8.37462998      -4.68651335       4.21660082      -0.21846655
Hf       7.81571996       4.23299995       7.70254999       5.21700652       0.40536862       4.51432275
Hf       0.98703598       1.22855997       2.78480997      -0.86656502      -1.44684730      -2.18971590
Hf       3.69817996       6.53114998       4.57876996      -0.83844901      -2.96273448       6.23703229
Hf       2.95305004       2.71206999       1.47305000       3.70960740      -0.82807691     -12.48539958
O        4.63488997       6.17645000       2.76318002      -3.43438755       5.36733992      -0.02659899
O        5.40724001       3.31193003       4.50853004      -0.56653461       0.76783856      -1.87150415
O        8.62052004       5.04971002       9.49095003       1.94367072      -2.38241896      -0.97911275
O        9.40953999       2.90541001       8.60905996      -5.35446568       0.65849829       0.72831267
O        7.08396999       2.82669997       9.51338996      -1.41682090       0.94671274      -2.81623481
O        5.93808003       2.91499996       7.46362001      -3.50967227       2.57319908       0.88138944
O        0.81997898       6.48250003       7.91706001       1.23584463       2.82767320      -1.47400930
O        5.03347003       2.01180999       2.08970000      -2.80647545       2.41502261       0.60059412
O        2.74872004       0.84847057       1.62405002      -1.85801471      -1.76655384      -2.47675212
O        2.13121003       2.68649996       2.94133004       0.25849665       3.53578637       9.28255883
O        0.41248051       4.42147004       4.60150003       2.67761440       4.59159201       0.72493435
O        3.40679999       4.54937999       1.76258998      -0.48274472      -0.08597613       3.78257107
O        3.67769997       8.31325002       1.53337996       2.77107772      -2.26201229      -1.02727198
O        6.13641004       0.63847051       9.44265996      -1.23303895      -0.90270630      -1.06245625
O        6.43362996       5.53883004       8.26405995       2.91473459       0.74575064       1.65582215
O        6.13602997       7.65199998       1.08959000       1.05573923      -1.76030317       1.43354096
O        5.19064004       5.21997002       0.89287058       5.38516498       0.25402354      -5.56749535
O        7.25145001       3.78253001       2.35849999      -2.52361271      -3.32039393      -0.71979252
O        1.50224998       3.91741000       0.65417058      -1.73625894       1.01288147       1.34064787
O        0.96597054       1.72062001       7.03808002      -1.00024928       1.25242396      -0.66322057
O        1.65017002       1.93944004       4.86689001       0.80080911       3.63084349      -0.63306871
O        4.28793996       6.70318999       8.87648000       3.51537597       0.17004808       0.69200079
O        8.43226004       6.80257000       4.29627003       2.30293434       0.81354566       4.92036297
O        2.20365995       7.55812999       0.09138054      -2.81802138       2.17293005      -4.99406948
O        3.28212996       8.19469000       6.11502001       0.36746258       0.92289328       0.41038519
O        8.00710997       2.59830003       6.80530998       2.75725093      -3.70001564      -0.55309066
O        0.66680004       1.77117997       0.89562004       3.47017382       0.34751072       0.26698639
O        4.32275001       8.27100999       4.13820997       2.95115731       0.07442945      -2.68981836
O        2.68189999       1.60016997       8.89457003      -0.06130861       0.44232902       2.41475850
O        4.75558002       5.75586996       6.80772003      -2.04153227      -0.51693207      -2.76972782
O        2.11503996       9.25724996       3.62009001      -0.54015247      -0.09618681       1.42945017
O        7.12608996       5.83572002       2.60029002      -4.81698762       4.81707691      -5.68986985
O        3.25373996       4.49698999       4.30797003       1.50296327      -0.41713030       0.47158106
O        0.33737057       4.44022999       6.91458999      -0.68313576      -1.66940389       0.89713740
O        8.40731000       0.12477057       6.69079997      -1.58998440       1.45212394      -2.48273153
O        9.26515997       0.20425051       9.23749003      -3.00213888      -0.74657490      -4.69416618
O        3.03042003       3.60280996       7.21933996       5.21215332       0.61174081      -4.32828602
O        4.28988001       3.16235004       0.15675053       2.98454868      -1.24539265      -4.82184818
O        8.15366996       2.58291995       4.32434998      -3.36758978       1.00855188       0.96591459
O        9.23650001       7.24462004       0.73131996      -2.67148944      -0.40804057       1.41789808
O        5.97189002       9.40402997       2.31120004       0.54211596       1.84861832       0.43383660
O        8.41914001       6.43562999       6.90401002      -0.73874557       1.88806767       0.54067806
O        7.53798004       4.67004996       5.82693000      -2.02044378      -1.85497407      -1.93511818
O        3.45650003       1.49247051       6.55038003       1.93448763     -10.05776798       8.08974308
O        5.78247995       7.95943004       7.40397997      -0.90464311       1.69227669      -1.41335804
O        0.50257056       9.00961002       1.80350001       0.65017443       3.20145137      -2.55120861
O        8.17513996       1.29020999       1.50207004      -2.67291765      -0.27321511       3.25370044
O        3.47591002       9.31934997       8.74631000       5.48587444      -2.37711946      -1.34284140
O        0.01053052       3.46578004       2.72669002      -0.18873174      -2.12654755      -1.07228096
O        9.48043003       5.64778001       2.65733997       1.36003419       0.50553512      -2.94134310
O        5.96793004       0.81712898       6.74192004       2.97716037       2.33272928       4.85014348
O        6.62261002       8.20063002       5.13321997      -6.89022224      -4.17026880       2.71003747
O        0.53437057       8.19480001       5.72295997      -1.57075402      -0.80017527      -2.59814120
O        1.95045997       6.54198003       3.89967000      -3.17357810       1.24743828       0.48392538
O        6.57438004       0.67517058       4.41296997       0.23037557       1.61240412       2.10043513
O        2.70408995       5.18815002       8.75538998       0.15816294       0.16058439       1.19263411
O        1.33950003       9.11889998       7.58025002       1.35679481      -1.88568253       4.14921023
O        4.11720996       1.07053005       4.40522000       0.66002177       1.30532914       1.63177130
O        2.46633003       5.80874001       6.15353998       2.49568081       0.18907273       0.48761879
O        7.94003995       8.22947002       2.87006998       1.13296077       2.38288965      -0.92840058
O        1.80098005       6.37406004       1.66616999      -0.79831691      -1.11201611       7.86282879
O        9.42755999       0.67297052       4.05573003      -4.45508972      -2.19289134       4.48935449
O        5.69668997       6.00697004       4.49451996       2.06062075      -1.35546772       2.70358222
O        7.64082000       8.04368004       8.87826996      -2.65517929      -0.93088733      -0.93471779
96
Lattice="9.52263485 0.0 0.0 0.0 9.52263485 0.0 0.0 0.0 9.52263485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2688.21990584 stress="-0.39086728737016907 -0.0029570286749249766 -0.01102918967896102 -0.0029570286749249766 -0.4691936670406819 0.012246025191781404 -0.01102918967896102 0.012246025191781404 -0.4813373014611399" free_energy=-2688.21990584 pbc="T T T" config_type=wetmd 
Hf       4.66745996       9.33154004       5.47159000       2.17984581       0.15556391       4.77616818
Hf       8.72216997       3.08294999       1.19247004       1.96925995       4.80571009      -5.87455044
Hf       6.92199004       5.88922001       0.18820516       4.86015096       4.32095998      -0.74171686
Hf       7.97463000       8.90329001       1.19775996       1.92136445       2.01132676       2.55205719
Hf       8.47850003       4.69451995       3.75799995      -2.53444267       1.55051864      -2.60274748
Hf       7.55470999       1.13147005       8.36792996       2.95995834       5.01743662      -1.70597354
Hf       0.65216517       6.07971003       6.08155999      -3.72647697       1.46308283      -1.85769489
Hf       6.38755996       1.82740001       2.69388998       1.22045234      -4.02898765      -2.75885091
Hf       4.54875003       1.47300001       7.95422004      -6.83390216       3.00526056       3.49077092
Hf       2.82221996       7.42483001       7.76820003       2.13776462      -0.08308724      -0.51147485
Hf       1.61412003       0.09542518       0.15830514      -1.67506807      -1.05775570      -0.08814753
Hf       5.29536002       4.38080998       2.39333001       2.61572825       9.08435935      -2.56033612
Hf       9.12117999       8.35508002       7.86647000      -0.14871296      -7.08528194       0.55781779
Hf       5.44461999       8.48694004       9.28864000       0.56136819       3.83157921      -6.39775051
Hf       3.78468999       6.60669998       1.19991998       5.42458620      -0.38185778      -3.32205243
Hf       4.02798998       9.49352996       2.75865999      -2.46203005       4.97892341       0.80703195
Hf       1.92875998       4.63712998       3.11216000      -2.44035780       2.37513617       0.13144833
Hf       4.21716998       4.96274001       7.89862004       2.55295855      -2.84882885       1.27870332
Hf       1.62361000       0.21716512       5.86149000      -0.01517549      -0.95636282      -3.25000095
Hf       6.50245998       2.95887996       5.34029001       2.98973706       2.02297614       2.17805968
Hf       0.17464512       2.74569997       5.70026998      -3.35356049       6.55631843      -3.53374460
Hf       3.54578004       2.91073999       5.38626995       1.43686535      -2.26619535      -4.35446519
Hf       0.88198101       7.65239003       3.33770999      -3.39342593      -1.03529670       0.62840328
Hf       6.58888998       6.32776000       5.99817999       4.47907163      -0.11257851       3.32916634
Hf       1.09216004       6.10091999       0.40345518      -6.89895428      -3.97727703       0.41414721
Hf       8.05491000       9.33342000       5.04203004      -2.99995103      -3.67712679      -1.84542054
Hf       6.56221004       7.39375003       3.06220997      -0.44651783       2.53177181       1.34052219
Hf       1.37216997       2.95545000       8.10165004       2.74304607       3.42845462       8.13283771
Hf       8.02294004       4.10809000       8.04512997      -2.34454044      -2.36954512      -4.55423640
Hf       0.73931004       1.46661004       2.91453000       2.89832731      -4.90532949       1.44678091
Hf       3.93596000       6.23161996       4.96588000      -1.07594275       4.40178547       0.48647818
Hf       2.82542004       2.50560997       1.11572999       4.86733644       5.87449084      -2.36186030
O        4.90899997       6.54474000       2.66317996      -5.87363615      -5.12541695      -2.26615561
O        5.39957003       3.16218002       3.65423999      -1.60571494      -5.09769577       7.57757894
O        8.65444004       5.02726995       0.04212518       2.46587901       0.34629662       1.47132080
O        8.96408004       2.55685003       8.72701004       2.15086055      -0.69874689       2.19965464
O        7.02182001       2.83575000       0.18925513      -1.86804548       0.99986110      -2.75841374
O        5.20632996       1.94715000       6.22144998      -1.89583788       0.32448995      -0.60621236
O        0.89606518       6.47420004       7.89864004       1.10584410       1.25226526       4.66108328
O        4.79221999       1.82482004       1.42071998      -0.35390881      -0.24576414       3.07402947
O        2.48795995       0.78817696       1.72035997       2.95183467      -3.85876265       2.70702585
O        2.36467002       2.82332001       2.95518003       0.43824339      -3.26297073       0.65279904
O        0.91176515       4.59333996       4.93093003      -1.43353311      -6.18810573      -1.51237144
O        3.49939004       4.35987999       1.93896996      -1.51212815       1.56317159      -3.18572523
O        4.36587002       8.48338000       1.35402002      -2.51799375      -1.92993508      -2.96631464
O        6.48070000       0.47766517       0.13773510       0.72699287       0.64254838       6.80786031
O        6.51693000       5.34619004       7.79168999      -2.90450595      -2.57549674       0.03515632
O        6.25552996       7.36270996       1.06919001       2.94639109       4.14695189       3.29060027
O        5.38710004       5.08668996       0.49806513      -5.16498481      -2.99550437       0.78133334
O        7.18463002       3.57098997       2.41888000       0.39949631       2.99436734      -2.69353335
O        1.24933998       3.80629999       0.47318515       0.85884243       3.65031447       0.53969708
O        0.81793701       1.64321997       7.05560003      -1.69850139      -4.92664514      -0.87664366
O        1.90147001       2.05492004       4.90161002      -4.47670385       0.76917345       0.20985674
O        4.69530004       6.94442003       8.78107004      -4.74769591      -5.03820621       0.28079443
O        8.69023001       6.43512000       4.50148995       1.07513530       3.63745255       1.86192406
O        1.94353997       7.70020004       9.51349998       3.35330731       1.12014306       4.11215439
O        2.97067003       8.14836999       5.92878998       0.45802798       0.74773640      -0.99372450
O        7.92455998       2.33395000       6.81406002      -3.22036313       3.01341950      -2.85134934
O        0.76176517       1.77946002       1.00021005       0.21349762       0.12502803       0.00631582
O        4.37291000       8.07399003       3.97846999      -1.54594124       0.59128245       1.09739143
O        2.51637997       1.62216999       8.90046998       0.85745117      -0.06837822       0.18462904
O        4.91125998       4.29329002       5.84354002       4.40164888       3.17049651       4.79946577
O        1.83450999       9.36266001       3.65910996       1.32281742      -1.70653220       4.11600180
O        7.25915997       5.77916996       2.36186998       1.43242505      -1.67719025      -3.30731388
O        3.68552004       4.58793996       4.27656998      -4.29857771      -2.59050976      -4.59182670
O        0.23060517       4.21108997       7.33258996       1.47035605       3.48572760      -4.17937336
O        8.25422998       0.14448513       6.83039000      -1.33069954      -0.13411783       1.92418439
O        9.08805998       0.23891510       9.26818995      -1.04991196       1.60554848      -0.22174597
O        2.98520004       3.22846004       7.08630996      -0.10140163       3.47428366       2.28871496
O        4.41099997       3.11591001       8.98331995       0.25107227       2.78154166      -0.81339854
O        8.04474001       2.79048997       4.15105004      -0.77520204      -1.87158497       3.95928802
O        9.01357003       7.60702001       0.33737514       0.57749795      -4.51437070      -0.02545635
O        6.19813999       9.41174996       2.72736004      -1.39409816      -1.67723370      -3.02010886
O        8.43183998       6.83150996       6.96993003      -1.53525192      -4.05945326      -3.47846669
O        7.88548004       4.60919000       5.76152004      -1.96783175      -1.05561523       0.78367179
O        3.04474003       1.01426003       6.64903999       6.72170861      -0.05359152       0.65623544
O        4.72847995       6.82944002       6.76965997       0.84326246      -1.29670539      -3.88766927
O        0.51836510       9.00101996       1.95097000      -1.16792018       0.37902993      -2.46309052
O        8.27512998       1.50550000       1.99491001      -1.46744066      -7.14551175       2.35491310
O        3.73569004       9.31563000       8.60707998      -0.00414880      -2.56373359       0.67560375
O        0.18691513       3.27694996       2.90853998       1.22198914       4.64202151       0.73654701
O        9.51816997       5.73026000       2.43531997       5.77168478       0.51597990      -2.45223955
O        5.92019999       0.31398517       7.49091995       0.98963394      -4.04137775      -1.74902895
O        6.29694000       8.05295995       5.11005003       2.63437062       2.00850897       1.88440692
O        0.32067511       8.31246004       5.96577999       0.02978791      -2.73317076      -5.06503168
O        1.98099001       6.34393001       4.39155999       0.21473021       3.02880131       0.62359287
O        6.51712998       0.92659598       4.57101004       0.33930118       2.08998182       2.31550073
O        2.93537000       5.54827997       9.34524997      -1.81898984      -2.37347186      -3.46908026
O        1.51493998       8.88476001       7.76605001      -0.59553395       2.74874618      -0.32760769
O        3.90092004       1.13876000       4.37465998       1.52168761      -0.13877737      -1.69361527
O        2.51661004       5.62747001       6.62247003       4.65856242       0.03011350       0.78290023
O        8.22780000       8.37879995       3.20646999       3.81033995       1.34729071       0.25186406
O        2.33839002       6.65374998       2.24578002      -5.62644048       0.18243403       0.59180248
O        9.38790004       1.10616517       4.93097002       0.44560360      -3.63681650      -4.01617962
O        6.05747001       5.99031001       4.08732999      -0.82575943      -7.84256607       9.98821630
O        7.05018003       7.53551997       8.34948004      -1.35034387       3.07880741       1.95819256
96
Lattice="9.48657065 0.0 0.0 0.0 9.48657065 0.0 0.0 0.0 9.48657065" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.62845518 stress="-0.3975351255855749 0.005773242462732609 -0.0025816666192112247 0.005773242462732609 -0.4314973141879965 0.0007115518633836753 -0.0025816666192112247 0.0007115518633836753 -0.4462941817132275" free_energy=-2690.62845518 pbc="T T T" config_type=wetmd 
Hf       5.35490996       8.91525996       6.05421005       0.47643717       0.55190559      -2.67477172
Hf       8.78790000       3.21558004       0.93799701      -3.25632339       0.86669861      -0.68948331
Hf       6.89557001       6.56306998       9.28281998       2.22836348      -3.24668771       2.66418153
Hf       8.32939003       8.98755996       1.36448002       1.92471571       2.46191377      -3.76425945
Hf       8.26350998       4.44937002       3.60157996       0.10486253       4.37866490      -1.76282574
Hf       7.15292996       1.72361995       8.17341004       2.80867227      -3.28656361       0.57856580
Hf       0.87042938       6.23358004       5.97180998      -2.06357837      -2.14041738       4.41946263
Hf       6.12300002       1.46602000       2.94378998       4.03431136      -3.28689162       0.47815823
Hf       3.84744000       1.66324002       7.93094003       3.39701053      -1.47701450      -3.80941887
Hf       3.15107999       7.51286003       7.78367999      -0.66894459      -2.96916262       3.11161701
Hf       1.63742004       0.07086933       0.16846935      -7.63153296      -1.89294545      -1.05918131
Hf       5.46298002       4.29152999       2.27993997       1.25839096       2.19550511      -2.67518335
Hf       8.85895005       8.34210005       7.58495000       0.55908041      -0.06920590       4.67544522
Hf       5.57801997       9.15456999       0.29724936      -3.97593417      -0.14989816      -4.64943430
Hf       3.73226003       6.63667998       1.39018995       2.64061247      -1.60207695      -4.38739095
Hf       3.38894996       8.88040004       3.45136998      -1.13659688      -2.45627724      -1.66210847
Hf       1.70749003       4.47591003       2.68109004       0.19889329      -1.06627905       6.21326462
Hf       4.61656001       4.67581997       8.04488996      -1.70394772      -0.58065484      -3.39246014
Hf       1.77589997       0.44785939       5.86636001       1.89557736      -4.29687026       1.77230684
Hf       6.27862000       3.12472003       5.39354999       4.49702734       2.11224489       6.20303681
Hf       0.01991933       2.90596996       5.63504004       0.23903449       4.20896763       0.82219390
Hf       3.65472999       2.56343997       4.72569001      -4.90994341       2.75238286       2.53860669
Hf       0.55742937       7.11681999       3.26205996      -2.18199008       3.74435601       0.02926181
Hf       7.13484998       6.18608998       5.74680996      -7.90719602       3.01022333       1.04004781
Hf       1.01640996       6.23193004       0.38335934      -1.13161091      -1.02959826      -2.95325749
Hf       8.28657999       9.34376997       4.89346998      -3.88222355       0.08079469      -0.21703761
Hf       6.32360000       7.17907997       3.03302996       1.91986264      -3.74979773      -1.39913844
Hf       1.46461997       3.29152003       8.26262004       1.10649368       5.19544182      -3.41717756
Hf       7.95363001       4.33662004       7.82075000       6.80437207      -1.87582838       0.06697535
Hf       0.74105295       1.21854004       2.96203000       0.85258076       0.75879550      -1.02170169
Hf       3.85149997       6.06191997       5.06615004       1.71167919       0.26310873       3.16149718
Hf       2.99786001       2.44173002       1.22522997       3.45266738      -0.37063000      -2.17520303
O        4.46756005       6.12184000       3.22393002       1.13054492       3.74099962      -3.90012070
O        5.27292000       2.93357996       3.84435003       0.78981858       2.47678835      -4.54216922
O        8.83880000       5.13060000       0.09952940      -0.71582617      -1.61926095      -3.05611795
O        9.17407002       2.63834005       8.56376003      -0.94235502       0.43092905       1.00167969
O        7.00632003       3.62012004       9.40846003       0.66918100      -2.75412485      -2.48392899
O        5.67185998       2.74430997       7.34062005      -2.59849511       2.40844949       1.09828237
O        1.00407998       7.00089998       7.92027001       1.44734423      -0.85379125       0.63073345
O        4.90591000       2.08037003       1.59385998      -1.11295967      -0.19646517      -0.29022409
O        2.46092002       0.57802937       1.85413999       2.62764762      -0.07378889       2.28079298
O        2.39594005       2.56336996       2.90106000      -0.80533228       0.96185213       3.73375936
O        0.60162939       4.67757005       4.67479001       0.50010067      -1.98495490      -1.09569554
O        3.49586001       4.70436003       1.91988003       0.87186800      -5.75820186      -2.32689937
O        4.62008997       8.53742000       1.91785995      -3.40983162      -1.50755940       0.60873279
O        6.89419000       1.03195001       0.51362931       1.11765812      -0.23723862       4.09769166
O        6.57400003       5.45182002       7.61840002      -6.95915057       1.59152412       2.16090604
O        6.69213003       8.02265999       1.35320997       1.09792929      -0.83857576      -1.12046972
O        5.21139996       5.06256003       0.25217933       0.37468086      -0.45848498       3.55211844
O        7.09090998       3.14848996       2.16221997       0.75632961      -0.45739026       0.72289231
O        1.33687002       3.82398996       0.77382934       0.82101689       0.42321166      -0.03371241
O        1.22602997       1.82506004       6.90736998      -1.81785483       1.96625341       3.98973312
O        1.87752002       2.59155000       4.98776004      -2.85059601      -1.53443342      -0.94684175
O        5.00902001       7.13840004       9.31430003      -1.60802347       3.89266343      -1.43406328
O        8.53220997       6.34041998       4.54237997       4.37928607      -0.55046170       0.26865106
O        2.46434998       7.96935997       0.44605931       1.20366546      -7.52843115       1.01555168
O        3.27837999       8.26840002       5.53269996       1.54873355       0.26488828       0.05953668
O        7.90061004       2.52949996       6.68015997       0.58523440       5.96670824      -0.49714204
O        0.22291933       1.47041997       1.10327005       0.35543761      -0.00893924       1.85316156
O        5.76179002       7.11591004       4.77640000      -4.59743981       2.38535063       3.00020467
O        2.12426003       1.75476000       9.07826002       1.01207555      -0.29482251      -0.13540597
O        5.29302005       4.84021000       5.79161997      -2.35019028      -1.29514292       1.71394007
O        1.47926999       9.13622998       4.01943997       1.95341506      -0.34818935      -0.37613732
O        7.00992000       5.55489000       1.63946003      -1.03065669       2.08923490       1.61748504
O        3.30547004       4.45384000       4.23305003      -1.72764238      -0.76840574       0.20216269
O        0.39410933       4.63097998       7.25932004       1.19349180      -2.53701612      -2.07112689
O        8.23290004       0.56152937       6.81240998       2.21218909      -1.78018601      -0.08723314
O        9.10477005       0.22519933       8.94161005       2.02785250      -0.45452076       1.52280890
O        3.19753003       3.26957997       6.80361004       0.25242281       1.75713574       2.15028376
O        3.88118999       3.08278000       9.13714003       1.81722545       4.60407328      -0.69270266
O        7.86005002       2.68927003       4.28146000      -0.11223449      -1.78386950       0.50475234
O        9.07178999       7.42329997       0.27250933      -2.50770789       1.46552890       0.77393907
O        6.05247998       8.97092004       3.58893996       1.61089582       3.43817392       1.86683347
O        8.39100000       6.33578000       7.09170002       3.86045235       2.05632009       3.16557500
O        7.76002997       4.47786996       5.60018003       3.35443215      -4.72156020       2.68522629
O        3.79030997       1.15107999       6.02612999      -0.28500574      -3.71499230       2.86185557
O        4.92466002       6.93887004       6.84719002      -2.19166334       2.09241652       1.76908862
O        0.59702936       8.69606003       2.05985997       1.96889677       0.64510831      -1.62565793
O        8.19309998       0.71165303       3.02001002      -0.61630319       0.80832874      -0.62580022
O        3.61668002       0.00779938       8.97367997       4.70176797       0.61819826       0.71491392
O        0.04328931       3.23063001       2.80942001       2.39501591      -1.89302412      -0.66204243
O        0.05177932       5.71164998       2.14096996      -2.56884586      -4.17300569       1.43009537
O        5.78037004       0.40882936       7.74803003      -3.91461778      -1.37720146       1.18880312
O        7.18492000       8.28822003       6.05711000       0.00086721      -2.16993012       0.80704314
O        0.27156931       8.18232998       5.95538996       2.17377659       1.40054188      -6.63735119
O        1.95877999       6.64652002       4.34830000       3.30667606      -0.25417014       3.72452866
O        6.36671002       1.22330998       5.51379996      -1.34518109      -3.77570487      -3.11997233
O        2.80340998       5.61132997       9.24014996       1.87510963       0.49023673      -2.26334515
O        1.91831996       8.96413999       7.70659003      -1.14994091       3.71570995      -3.48352667
O        4.31838998       0.80966401       3.94684996      -0.24726075       2.00238949      -1.11454572
O        2.59342996       5.72620001       6.84646999       3.25227801       0.92171045      -2.58669732
O        8.29123998       7.81111003       3.25229003      -4.15519693       4.30737699      -2.38900530
O        2.04888003       6.30712999       2.23009003       1.20581104       4.27573835      -2.46191598
O        0.20618938       1.18522937       4.92418996      -2.04181093      -1.74125302      -1.29180548
O        6.52477004       5.14525001       3.92049001      -2.65961786      -0.79749942      -2.93308754
O        7.29111998       8.32597999       8.62272998      -5.79021099       0.01055195       1.44639337
96
Lattice="9.45295885 0.0 0.0 0.0 9.45295885 0.0 0.0 0.0 9.45295885" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2686.37859947 stress="-0.44932049117065737 -0.002427796211417542 -0.008640890860763709 -0.002427796211417542 -0.4183979210389936 -0.01532480381453835 -0.008640890860763709 -0.01532480381453835 -0.4605639592915473" free_energy=-2686.37859947 pbc="T T T" config_type=wetmd 
Hf       5.26290998       9.01949002       6.15052996      -3.65530834      -0.13327524       4.31100405
Hf       8.81364002       3.21273005       1.19597001      -0.44739114      -5.35513570      -8.36075285
Hf       6.61115998       6.48833003       8.95269002       1.71042690       1.67963372      -0.31513625
Hf       8.07319997       9.05353003       1.33118996       2.20196820      -0.32109945       1.29171753
Hf       8.31087004       4.64123000       3.55189002       2.37433814      -0.07723662       4.10241726
Hf       7.70335002       1.21249001       8.32428001      -2.03124877       6.56403495       2.33732901
Hf       0.90094118       5.85177997       5.94581999      -3.18596613      -1.98004291       4.94935574
Hf       6.28047005       1.68233997       3.11741000      -0.37354823      -2.47633497      -0.37754489
Hf       3.67072997       1.88673005       8.00168001       3.30640379      -0.22105054      -3.50766995
Hf       2.96993997       7.26871999       7.94423003      -0.37013620      -0.33700107      -4.37235586
Hf       1.66571004       0.20759114       0.18703114       1.73645120       0.98148285       1.47795358
Hf       5.88023999       3.97797996       1.23885998      -2.17213910      -4.65822255      -1.57482345
Hf       8.68525003       8.17998002       7.63434002      -0.97433121      -4.75415387      -0.64614985
Hf       5.24811005       9.23276002       0.02163111       0.95425762       3.75253371       0.30179338
Hf       3.65188001       6.39134002       1.16913004       4.38500829       1.68817699      -1.42178319
Hf       4.10974003       9.12628000       2.86693996      -3.22991726       1.45693200       4.53889503
Hf       1.81461002       4.67806005       3.22750001      -1.01124928      -2.41460889      -0.64744608
Hf       4.40667997       4.86500998       7.64335001       1.54606721      -4.50147053      -2.23911334
Hf       1.95504998       9.40548004       6.00283003       1.03246242       0.34699696      -0.98825379
Hf       6.49607001       3.45768996       5.42424996      -4.42291615      -3.09174323      -0.85863809
Hf       0.07173113       2.28996000       6.11190999      -2.80077487       0.62571784       0.96517268
Hf       3.34967998       2.67188997       5.07834001       3.40568220      -2.30552912      -1.21705476
Hf       0.73914113       7.52275001       3.27272996      -2.63167305       1.25004591       1.65301234
Hf       6.79605002       6.34309996       5.93317997       3.39100047       1.01342859       0.04030583
Hf       0.67844113       6.42144996       0.62274798      -4.05228970      -4.50184402      -0.60044389
Hf       7.83568001       9.24965000       4.85091005       0.93675144      -1.34888319      -4.73327405
Hf       6.49057000       6.97674002       2.82576004       0.50486079       1.64991401       2.15939597
Hf       1.54858996       4.01800001       8.63911004      -0.09085020      -2.94669394      -4.61938226
Hf       8.25135005       4.18880997       7.69705000      -4.89784597       5.44158709       8.15922789
Hf       0.80534502       1.23926003       3.16165997      -0.94825087       0.89269475       0.30213704
Hf       3.90098996       6.39609004       4.81880997       0.94127891      -3.02716241       9.54583745
Hf       3.16928000       2.61986996       1.56366998       4.16023566      -0.98316533       2.71526719
O        4.41299001       7.08087003       3.26845997       1.00351132       0.33320762      -7.68820110
O        5.08463001       3.20553001       3.47665004       3.69338931       2.49778142      -0.56718193
O        9.06904999       4.66702003       0.05875118      -0.57364304       3.48240354      -1.19112305
O        9.23750002       2.50601002       8.64352996       0.18020751      -1.37351743       0.54882166
O        7.27001003       3.39971997       9.12475996      -6.33537310      -1.70946644       5.94746495
O        4.89611003       2.66243002       6.32801002       2.69901950       3.28241901       0.88608575
O        1.13364117       5.89124002       8.19222000       0.60575533       1.52890190      -2.15491620
O        4.62570001       1.39136003       1.16828003       0.59905994      -1.02158356       0.95423340
O        2.23704999       0.32725803       2.26452001       1.23403539       2.10195386      -5.36739795
O        2.30255002       2.48208004       3.23479997      -0.74237099       4.66263928       0.76825924
O        0.83254118       4.06308004       4.87735999       0.91993884       0.08017302      -0.37088073
O        3.65634001       4.45540004       1.75340996       2.16793205       1.54901934       3.22339397
O        3.89464996       8.44175004       1.20465001      -2.57598152      -1.02114815      -1.14971809
O        6.96779998       1.24760000       0.93073597       0.09818948       0.30019826      -0.21464375
O        6.38877997       4.99888997       7.46239996      -0.73672767      -0.27022309       2.75157961
O        6.06311996       7.72823002       1.09331003       2.43962622      -0.40655873       0.92990145
O        5.16922000       5.28401002       0.03533119       1.65142298       3.04979907       0.31839150
O        7.42985002       3.34027996       2.58461997      -5.64427981      -3.03992808      -4.74283420
O        1.49794998       4.38235004       0.93128802       0.07174696      -0.92662112       9.06534363
O        1.50873004       1.45028004       7.67529997       0.13420176      -3.69584528      -2.86385330
O        1.65331002       1.86051000       5.38430998       0.21013554      -2.75809308      -3.48891481
O        4.65814002       7.52753000       8.87125997       0.37844962      -4.17524179      -2.17496949
O        9.30179999       5.96085001       4.29330004       3.05754757       4.33899584       3.58453782
O        2.03046002       7.59210996       0.04200120       1.21541863       3.85685551       0.99970765
O        3.46332997       8.05747998       6.14103002      -1.47382397      -0.13521275      -0.53913011
O        7.56849005       2.73625999       6.86225996      -3.01268532      -6.02406705      -1.08900401
O        0.24461119       1.24686002       1.25686002      -0.89078384       2.84377515       0.58375544
O        5.95073005       7.82776003       4.83892001       1.55502556      -1.19519573      -3.59186228
O        2.35559000       2.26777003       9.44884001      -2.27881803      -1.56013367       0.15327184
O        5.29110003       5.01385996       5.54128997      -3.59979321      -1.15130775       0.40048471
O        2.62038997       9.12766996       4.21443004       0.43729186      -2.98406544       0.76159176
O        6.85588999       5.52870998       1.51385998       0.74172221       0.82808008      -0.19063009
O        3.33820002       4.41673999       4.44446997      -1.49273983       5.52607767      -1.75888476
O        0.40040115       3.91103004       7.02865000       7.49057937       2.01381093      -3.61677786
O        8.34876998       0.56394112       6.60554000       3.39000972      -1.15871256      -0.05273404
O        9.40111003       9.38665003       8.97273001      -2.82245604       0.24561081      -1.41387175
O        2.90589995       3.44787004       7.15890005      -1.10756732       1.77661944      -1.00868134
O        4.54638997       3.23768000       9.09809997       1.24440687      -0.03474787       0.38998185
O        8.21880002       2.31599004       4.53872003      -0.18736994       2.46936985       2.99349221
O        8.44987003       7.07435997       0.22839114      -2.95600379       3.18682473      -0.44829874
O        6.07677003       9.15881000       3.02058996       0.96764774      -0.10918270      -1.83002103
O        8.40251997       6.11952000       7.62745997      -1.56993496       4.04922543      -1.99136729
O        7.89905000       4.71637998       5.79947996       2.85652613      -0.37230341      -3.99707951
O        3.69166998       0.89303898       6.15987005      -0.85088894      -0.16960305       0.12652451
O        5.16825996       6.82911004       6.70883003      -6.19713051      -0.57623592       2.53085122
O        0.57434117       8.47499997       1.59946002      -1.54344701      -1.54975358      -0.39846030
O        8.20401001       0.90054113       3.07170003      -0.77218697      -2.33533423      -2.42547428
O        3.41909996       0.03976113       8.45085002      -1.60760372      -3.01039819       0.93634857
O        0.24349111       3.24684001       2.74628996       3.15317003       2.30045684       4.37654581
O        8.99623999       6.04469000       2.32214997       1.60741521      -2.34766503      -3.78286503
O        5.69749000       0.73634116       7.69710001      -0.26548185       1.98751501       2.67423769
O        6.77845003       8.05155004       7.13820998       0.33894274      -0.78912290      -2.13178320
O        8.46645998       7.56545999       5.55211002       1.18238227      -0.35944932       1.83264274
O        1.91217996       6.57975999       4.49929004       4.11682829      -0.54939853      -0.16303109
O        6.30737005       0.86012397       5.26050997      -0.78887571       3.80306522      -2.57332694
O        3.08469000       5.31363002       9.12936998      -0.18102017       2.19038777      -2.75565570
O        1.01858004       7.96029997       6.98347998       3.40808410      -0.72975369      -0.88045980
O        4.11470000       1.36906002       3.65391004       2.79265951      -0.55661297       1.04160290
O        2.92364004       5.76059002       6.61367002      -1.78212272      -0.17670714      -1.13929287
O        8.17628997       7.92936998       3.16202995      -2.12832430       0.51830197      -0.83199149
O        2.02700005       6.51574001       2.07910995       0.42554142      -1.29129139       3.78762622
O        0.37501117       9.16230003       4.27415998      -0.05314315       1.18420933       4.47205667
O        6.56277000       5.39042000       4.01222000       1.33478249       1.19069981      -2.76247467
O        7.20890998       8.84860000       8.88409000      -0.52338284       0.47757811       3.93805857
96
Lattice="9.43746628 0.0 0.0 0.0 9.43746628 0.0 0.0 0.0 9.43746628" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.70730699 stress="-0.49441934832032725 0.015427482750096562 -0.0035011920828048578 0.015427482750096562 -0.4828729243931307 0.0006132900438338489 -0.0035011920828048578 0.0006132900438338489 -0.48574196624552324" free_energy=-2678.70730699 pbc="T T T" config_type=wetmd 
Hf       5.38271004       8.97597003       6.41190000      -5.32155483      -1.03762575      -2.52914449
Hf       8.42013997       2.91443002       0.98551902       2.59695106       0.30890534      -4.28469487
Hf       6.67253998       6.86497001       8.84545997      -0.11099508       0.93409656      -1.70716140
Hf       8.30581998       8.93358995       1.47194000      -7.20030306       6.84508997       0.43055504
Hf       8.35626003       4.28129997       3.73683999       2.27907292       3.28064983      -4.11050698
Hf       7.72979998       1.06337000       8.34721998      -4.74038400       1.13780325      -2.83913973
Hf       0.82484201       5.50251000       6.05356998      -0.79515786      -0.47044821      -0.73543288
Hf       6.15982999       1.52842003       2.70763003      -4.44682395      -0.87150703       0.56333384
Hf       3.61542000       1.74653998       7.70988004       1.08811654      -3.38365976      -0.04453741
Hf       3.13251004       7.20261000       7.75597998      -1.62218074       2.91659129       1.15672895
Hf       1.56046004       0.13274372       0.31978373       0.70627098       2.84001872      -0.09487307
Hf       5.88882003       4.23034001       1.65525005       4.34738018      -1.38275891       2.08898476
Hf       0.06616372       8.22638001       7.57648004      -3.05718015      -3.82391749      -3.31341552
Hf       5.11443997       0.18660372       0.15233373       2.29436945      -6.13374306       2.31406935
Hf       3.97729002       6.67919000       1.28717999       4.77720876      -1.15876902      -4.17334496
Hf       3.53518002       9.15909000       2.96830002       1.94554692      -5.93634482      -7.84643332
Hf       2.08407002       4.84286999       2.96603002      -4.44386784       0.69383064       0.03324838
Hf       4.61773998       4.66132003       7.90478004       6.07716191       7.28260152      -7.52516209
Hf       1.70827001       9.06137004       5.41120997      -2.33320677       0.31205687       2.04068173
Hf       6.15635002       2.90386996       5.43959003       1.07088906       3.90408130      -0.35747523
Hf       0.50453374       2.16281001       6.55728002      -0.13636866      -4.38771688      -1.53548034
Hf       3.41065001       2.88331998       4.98506995      -1.26781515      -1.91696268      -1.86728656
Hf       0.21260375       7.36822998       3.65754998       7.70036778       2.71984511      -2.09664110
Hf       6.96256002       6.26082004       5.60554995      -1.52920113      -1.38951073       4.44217341
Hf       0.55811373       6.24029997       0.56563369       0.88860412      -2.04455165       2.57749828
Hf       7.91395996       0.57093368       5.06653001       0.60385594      -6.37726021      -4.88538775
Hf       6.28821002       7.15574996       2.99769999       4.66439591      -2.04787108      -4.56585610
Hf       1.88544004       4.09458999       8.63098996      -2.98528107       0.94589831      -3.55308038
Hf       8.02183001       4.10373999       7.75744996       0.41866368       1.52639399      -3.55168287
Hf       0.80033376       1.85926004       3.28002000      -0.68190712       0.04646161       1.15164515
Hf       3.66281996       6.50276997       5.01210999       4.56557066       0.64886685       1.84354098
Hf       3.18574000       2.83131000       1.29485001      -0.00383370      -4.96713259      -2.14323931
O        4.35691003       7.07803997       3.28661000      -4.23328032      -1.42577402      -4.35333617
O        5.58147998       3.32342999       3.57847997      -3.67302417      -2.58878611       2.12247012
O        9.16264000       4.40313002       9.29745996       0.75914500       3.47221883       1.93056173
O        9.03315003       2.45034997       8.42867003       3.87761646      -3.60192849       0.48385269
O        7.02540996       3.20736000       9.03357000      -6.08386075       0.46134452       1.76643558
O        5.02762000       2.88695000       6.96126001      -0.51794891       2.03546175       0.84177808
O        1.10632001       5.79320000       8.11103002       0.88874150       0.33254344      -0.29115622
O        4.93966998       1.87796000       1.05147002      -1.63489858       1.96235539       0.76432034
O        2.15054998       0.99553369       1.94325000       3.01864450      -1.13560057       1.32610893
O        2.61211003       2.80295004       3.00216004      -0.28533456       2.49047575       6.93250511
O        0.88200097       3.72921999       4.38829998       1.96726688       3.04224816       2.90935876
O        4.05388997       4.50917996       2.04759997      -2.17695526       2.21799316      -0.17555765
O        3.32514996       8.50691002       1.05213999       0.33486000       3.16353813       0.42619198
O        7.18937999       1.35220998       0.77543800      -1.45215026      -1.37244056       1.78727975
O        6.62286002       5.32219003       7.51867999      -3.78125890       0.00787542       0.20214437
O        5.84962001       7.47802999       1.05828000       2.47572397      -2.89701799       6.04081165
O        5.62162998       5.27757997       0.15409372      -1.69785980       1.82799456      -1.94508385
O        7.42126996       3.05131999       2.54864996      -3.68359615       1.31396525      -0.30714220
O        1.67926000       4.13544997       1.05457004       2.39241229       0.57353949      -0.35315918
O        1.75271001       0.41592197       7.53508004      -3.47225928      -0.83884846      -3.12590550
O        1.76338000       1.48163002       5.15465999       1.29237598       3.60372120      -1.98677491
O        4.76224996       7.65527004       8.90241998      -1.80509260      -2.36716483      -2.60719619
O        8.88179997       6.28243995       4.84860004      -4.29309480      -7.11326254       0.52766186
O        1.47833002       7.84652002       9.02350003       2.51633729      -1.99838756      -2.10569105
O        3.40823997       8.26129996       6.02660997       1.10470724      -0.48243478      -1.00474180
O        7.58707001       2.29347003       6.55264999      -0.44556225      -0.76779810       3.38216146
O        9.40452999       1.41036997       1.59364000       1.43577254      -5.65878771      -3.36655217
O        5.75137004       7.67685004       4.66212995       1.04628488       2.51259801       5.78354192
O        2.05810000       1.96626996       9.04107996       1.14498817       1.82081903       3.54758712
O        5.06182996       4.90064002       5.73573999       1.60201312      -1.21047515       0.50416878
O        2.26207998       8.27718001       3.79311003      -2.60694263      -1.83276717       1.46044803
O        7.35233002       5.44386001       2.01041003      -2.39419016       0.61163981      -4.23455698
O        3.31306000       4.76283999       4.46962999      -0.52588443      -4.40427559      -2.39495382
O        0.32211375       3.87631998       6.95955003       2.01671693       4.42613383       0.44793556
O        8.83197996       0.54310372       6.64559998       3.98929147       0.18290040       6.94619445
O        9.13531004       0.02132367       9.08761997       2.16721484       0.15561610       0.58599195
O        2.36571997       2.90558003       6.91109997       1.00206789       2.81605118      -2.49162167
O        3.99976997       3.43289997       9.00046997      -3.23231312      -3.80683831       2.36931745
O        8.60819999       2.21835997       4.55360004       2.44469583       2.60285075       0.73210454
O        8.67785000       7.18897003       9.15003003      -5.09275708       1.01435867      -0.10329995
O        5.81643004       9.06270997       2.49274996      -2.29729219       1.25647029      -0.64647338
O        8.53891002       6.20058003       7.02315997       0.62297706       0.05379846       0.39894083
O        7.81514997       4.17742999       5.48460995      -2.50904150       1.95664766       4.68343106
O        4.10247999       1.09396004       5.85781003      -3.06899782       1.95217508       0.92287830
O        5.18710997       6.95749002       6.80025004      -2.15016119      -1.02577782       0.89123221
O        0.25961375       7.91772004       1.78402003       7.85485721      -0.13814131      -3.50443592
O        7.76270003       0.88553369       3.07327003       2.75403721      -3.79840444      -0.17934734
O        3.73998002       9.33377004       8.16917000      -0.60724410      -0.00635216       1.00473580
O        0.10184376       3.43617996       2.33634000       3.78611414       2.17337197       2.91669004
O        9.33865997       5.71391000       2.37747999       3.79360253      -0.31782297       2.70963959
O        5.80535999       0.74218302       7.83003002      -0.19838924       3.20197767       1.39926922
O        7.08072002       8.34715995       6.68943002       4.24222941      -0.99299245       1.94119519
O        9.12849996       8.29199004       5.50746004       0.10453913       0.87890538       0.01463316
O        1.72660003       6.32830000       4.36939004       2.08895543      -4.31727969      -0.53864943
O        6.04375001       0.94842299       5.01086000       1.21733990      -0.01957700      -1.35135646
O        3.17922003       5.79003996       9.11649003       1.34627331      -3.13832496      -0.78050510
O        1.33151003       7.30419998       6.28641001       3.48707343       1.67478959       4.54616829
O        4.20599003       1.12823003       3.53620002       2.69088655      10.16460027       4.03279308
O        2.94239002       5.42016999       6.70277998       0.28043691      -0.39158366       1.28497056
O        8.08138996       8.03216998       3.20442995     -10.46759323       0.20497442       0.16182179
O        2.25997004       6.47785996       1.66204002      -4.97299738      -1.29128971       3.93174804
O        0.31995370       0.03771372       3.87006002       1.35216345       1.42129546      -0.62794794
O        6.54005003       5.30251999       3.90415003      -0.63855422       2.92598469       1.59230612
O        6.91283995       8.83346004       9.39149997       1.55180773      -0.58651100      -2.66042412
96
Lattice="9.41650796 0.0 0.0 0.0 9.41650796 0.0 0.0 0.0 9.41650796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2670.87631316 stress="-0.5071457498264351 -0.0013000831949226256 0.014116346572768565 -0.0013000831949226256 -0.6315366684758955 0.02222488976416351 0.014116346572768565 0.02222488976416351 -0.5281488421092307" free_energy=-2670.87631316 pbc="T T T" config_type=wetmd 
Hf       5.15867004       9.23544998       6.15086997      -2.31032574      -1.00880676      -3.61580356
Hf       8.71125003       2.81276997       0.89535604       1.75476462       0.08460957       0.61964813
Hf       6.48127998       6.92974004       8.96356997      -0.50273828       0.93974355      -0.07394874
Hf       8.37113998       8.88931996       1.41887998      -6.36674937       6.97137670      -0.49789153
Hf       8.49107004       4.50437999       3.63563001       5.13987187       3.02559874       1.98866651
Hf       7.24175000       1.12089996       8.35218003       2.97316360       4.04177888       0.44403017
Hf       0.78979200       5.99229004       6.12530001       1.49703497       0.54033288      -3.49488528
Hf       6.22654997       1.31621001       2.75950003      -5.58531759       1.89650705       1.20651114
Hf       3.97293997       2.18099997       7.85774001      -2.20194196      -9.28921078       3.73902799
Hf       3.11074001       7.24541001       8.04678996       0.89688891       1.85509557      -0.24510435
Hf       1.50848004       0.46674202       9.29429995      -1.53173559      10.32839428       5.25758250
Hf       5.76485002       3.91412003       1.91183003       2.19809221      -5.79738971       1.34786026
Hf       9.31622997       8.41978001       7.39937001      -1.22908333      -1.08593589       1.58636107
Hf       4.65471002       8.94647995       0.30217207       4.67071120       9.03263911       6.92872041
Hf       3.79118997       6.04992001       1.43154999      -2.70325591       3.71193638      -9.30001091
Hf       4.09849997       8.73615001       3.12883996      -3.91071096       4.00040586       2.44062729
Hf       2.04896000       4.66817996       3.36022003      -6.89617452       1.62153093      -4.22986270
Hf       4.57241002       4.79193999       7.60846997       6.05186778       5.10031984     -10.35000556
Hf       1.94021996       9.35983998       5.62506996       7.55172134      -2.83360088      -8.70488615
Hf       6.48707000       3.31848005       5.19096000       2.41748996      -0.00846824       0.07073500
Hf       0.35913205       2.29662000       6.43496997      -2.34340006       2.34608411      -0.80878932
Hf       3.58337997       2.56121003       4.90496003      -1.93107668      -6.13419537       0.17583687
Hf       0.83249200       7.70257997       3.14606002       0.39178889      -1.79707487      14.10996914
Hf       6.86892004       6.54346000       5.81905002      -2.52981588       0.53369339       1.55519222
Hf       0.70269203       6.53455001       0.57715199      -2.39561049      -1.55574428      -1.48990776
Hf       7.68873996       9.25946001       4.87959996       2.39809801      -4.04403458       3.20880451
Hf       6.58316998       6.63592004       2.70220001      -1.34662723       5.09040342       2.03747053
Hf       1.67540996       4.07195003       8.59014997      -0.36410383      -1.70485725      -1.11617843
Hf       8.26633999       4.50449996       7.80859996      -8.55959386      -0.94785403       3.52784058
Hf       0.40268604       1.61574997       3.46301996       2.14816634      -0.23848183      -1.26492895
Hf       3.82327003       6.00726003       5.11575995       1.07641727       6.48007921      -5.70422956
Hf       3.17707997       2.61488996       1.61020996       0.78933854      -3.80359048      -5.09796198
O        4.14591001       6.89700995       3.14006001       1.27164059      -4.33899889       2.21897881
O        5.05364000       2.91200000       3.68321002      -0.16541414       0.38273116      -1.39307890
O        9.41042000       4.63046995       0.18142202      -1.79850807       0.79412003      -0.24260440
O        9.22820002       2.33352000       8.49511000      -0.08929457       0.85028667      -0.68955393
O        7.09452996       3.26795003       9.20550002      -0.60590443       1.49992025      -0.61226127
O        4.88156999       2.86669002       6.30746998       1.56051937       3.47319190       0.57855091
O        0.46756098       6.45712004       7.95558995      -0.83068848      -1.97736991       0.92139396
O        4.94189995       2.35600003       1.06423998       5.58658427       1.40780664      -1.47845329
O        3.75494997       0.72914404       1.67730004      -2.14953929      -2.23635763       0.53962489
O        2.25889003       2.58179998       3.10954996       0.09753689       0.91554425       6.30298967
O        0.75029201       4.45831001       4.88126998       1.03318843       2.32258298      -2.51576715
O        4.18429998       4.77275998       2.55522998       0.25232483      -7.36497309       5.31201183
O        3.24796001       7.85757004       0.64374196      -5.29480504      -1.41812776      -0.19906286
O        7.31020999       1.41978001       1.05749202       1.31753000      -1.10557382       0.62320466
O        6.48584002       5.42406000       7.75634003      -1.38658901      -3.89163625      -0.59757107
O        5.22195001       7.31460995       1.06721004       4.47404081      -2.04477893       2.88002928
O        4.63721999       6.01065995       8.97690996      -1.96028336       0.34594712       0.10553410
O        7.33332997       2.87961004       3.06332997       1.02718354       0.72053756      -4.03400104
O        2.16042000       4.09515004       1.39173003      -0.20727248       6.41980950      -2.05148466
O        1.18210001       0.68149208       7.09196001      -0.63753858       0.91095789       5.69615417
O        1.65896996       1.74222997       4.96688995      -1.20646456       3.10579186       2.50441134
O        5.03340995       8.41434998       8.05928002      -0.42000402      -4.46322473      -5.78692338
O        7.74119000       6.37776996       4.13634001       2.05282420      -1.73642297       3.57974815
O        1.42883003       8.30899997       8.73941000      -0.39282751     -12.81088418      -2.32329822
O        3.69051997       8.16755997       5.15324001      -1.60743867       0.43967855       0.49047294
O        7.84330996       2.83103997       6.63243000      -3.13737105       0.92725060       3.45445358
O        0.65519205       1.14943000       1.49150000      -3.65545194       1.49814037       3.32046610
O        5.95276999       7.95083000       4.43358000      -0.36525654      -0.35557225      -1.23446905
O        1.82358003       2.45378001       0.00529208       3.66360570      -2.75167198       0.94945693
O        5.37887997       4.95532997       5.60482004       0.99046824      -1.70847212      -2.16539506
O        2.25306997       0.16971203       3.39826000      -2.31740575      -3.92348771       0.25695760
O        6.42715003       5.39566998       1.21669004       2.90403224       3.14010851      -4.38843745
O        2.97370995       4.31169997       4.92986001       1.95059266      -0.65922341       0.00947475
O        0.37595201       4.22487996       6.95388001       6.03114661      -0.89323567       0.64838284
O        8.34521002       0.74409208       6.71110002       1.25450451      -2.04846916      -1.40611156
O        8.94656997       0.10708208       9.04092998      -0.48913049      -0.59056956      -1.60653101
O        2.56220997       3.14532996       7.04713998      -3.54898781       0.04304147      -3.21291084
O        3.89357999       3.73235996       8.76505002      -2.84961119       0.15173197      10.60139947
O        8.87835999       2.92870997       4.60738002      -0.76077705      -7.09383934       2.72074394
O        8.11756999       7.22296002       0.56853203       1.69995191      -3.73774912       1.57746768
O        5.78363002       8.98895000       2.18709999       2.88587669      -0.02660147       0.17438144
O        7.85336999       7.02196004       7.59227998      -0.09515344      -0.14015115       0.52268925
O        7.73828002       4.85505998       5.79354005       3.32187605      -0.58970643       0.29455470
O        3.54784998       0.94314199       6.43649996      -2.81399081      -0.85003821      -2.75193188
O        4.75107998       6.65107996       6.56571997       1.65380135       4.73495551       4.42913446
O        0.74689208       8.27071000       1.55778996       0.98536591       3.91725411      -8.68982652
O        7.88852003       0.74959208       3.37601999       4.06161433       3.23194026      -7.31146079
O        3.26357003       0.37174208       8.75468998       1.38252223       3.28784389      -4.04989495
O        0.31877205       3.58623996       2.48203999      -1.11292206      -1.78552708      -1.53114775
O        9.41526997       6.02765995       2.65080001      -0.66346470      -1.95485768      -2.42726749
O        5.52556996       1.21869199       7.60207004       3.68883635      -1.83847239       1.44390508
O        6.88233997       8.44616996       6.31204000      -1.43204031       0.43601174       6.29897421
O        9.09867002       7.54728998       5.70153003      -1.47041644      -2.96319669      -0.77337498
O        1.79638995       6.54799000       4.47654997       2.43504345      -0.03555535      -0.90883201
O        6.43878996       1.36054999       5.18031002       0.50999719      -2.05012469      -0.41898921
O        2.27474997       5.71774996       9.07938003       3.62297042       3.80159989       1.92459685
O        1.90197001       7.87082999       6.69106000      -1.72767819      -3.03051762      -0.00814826
O        4.52163998       0.77790704       4.24687004       0.65228185       0.76952077       0.14903448
O        2.80613999       5.68267997       6.69142997      -2.22713070      -1.65957140       4.17542569
O        7.98386001       7.99923001       3.09943004       2.74954139       1.90631232      -2.89148220
O        2.03445999       6.43339995       1.96589002       0.63288615      -0.21695482       3.44625913
O        0.19350208       9.13168995       4.57184004       2.75026405       4.05628418      -2.23362738
O        6.69409004       4.73001996       3.52595001      -9.02623906       2.76633482      -1.33038143
O        6.78194004       8.97260003       0.00331207      -1.30210670      -1.31660782      -1.13707243
96
Lattice="9.39229779 0.0 0.0 0.0 9.39229779 0.0 0.0 0.0 9.39229779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2677.78993044 stress="-0.4781686266321032 -0.018099873156007047 -0.005586063417609446 -0.018099873156007047 -0.5478255255040106 0.00037815637310790047 -0.005586063417609446 0.00037815637310790047 -0.5650928601541606" free_energy=-2677.78993044 pbc="T T T" config_type=wetmd 
Hf       5.03791000       8.63270003       6.34787998       3.47175290       4.34013956       5.04118858
Hf       9.03043998       3.09989003       0.91361698      -1.08827314      -2.68315847       7.08785145
Hf       6.62868996       7.01484001       8.82636000      -0.62988572      -1.19979860       0.88534249
Hf       8.25692002       9.14957996       1.28384004       5.45793225       4.08236597       0.55573544
Hf       8.19346002       4.51341000       3.54375998      -3.27705960       6.28301827       3.16764295
Hf       7.37007005       1.59374999       8.43122998      -0.45299483      -1.59851545       0.97126946
Hf       1.27098997       5.57025004       5.92003001       1.35342399       1.97675251       7.29953373
Hf       6.12406998       1.72798001       2.56865998       0.29060740      -4.08427324       2.57453303
Hf       3.86362999       1.88954003       7.93190998      -0.43897920      -2.07881692      -4.91010198
Hf       2.80267998       7.21659004       8.06265001       3.19586972      -1.10247024       7.33354040
Hf       1.65844996       0.28029218       0.18417225      -1.59815186      -6.69540898       1.05308989
Hf       6.00894999       4.06791998       1.36647000      -5.70388929       8.16757384       0.65084101
Hf       9.11073004       8.46231003       7.47883004       0.27576000      -0.33322829       0.07434428
Hf       5.05602004       9.32280005       0.24796220      -4.18551676      -0.05667784       1.30988257
Hf       3.89340000       6.40076003       1.46115996       3.14063899      -4.10778288       0.50674719
Hf       3.44684001       8.87338001       2.96121003       3.54508631      -6.35366027       1.42254863
Hf       1.85566004       4.26108996       3.03048997       2.06773698       7.53900062       3.11861250
Hf       4.67573004       4.76250999       7.52605000       3.28751483       0.95095989      -2.19439911
Hf       2.02843004       9.02116002       5.61759999      -0.11581954       2.39864745       4.32581232
Hf       6.46384001       2.95515003       5.61466002       1.88353353       2.24676941      -3.96128438
Hf       0.40998225       2.28348005       6.69681004       0.64512629      -1.68686904      -5.24347212
Hf       3.67818996       2.23919996       4.72852997      -0.57686434       5.33036586      -2.86432621
Hf       0.50009224       7.41708996       3.73439000      -0.22609170      -3.07206876      -4.94817890
Hf       6.92311999       6.50599997       5.72718003      -2.67391817      -3.51943008      -1.90687086
Hf       0.41230224       6.48574999       0.67880221       2.51988189       2.86631175      -0.36857283
Hf       7.64352999       9.34418002       4.99446997       2.44146919      -1.16568303      -1.98222668
Hf       6.65216000       7.24922001       2.62592999      -1.54881849      -2.85496257       2.60054046
Hf       1.96244999       3.99452002       8.64927001      -0.98600142       1.72813923      -0.61358880
Hf       8.45995003       4.76391996       7.87895000      -2.78391783       3.56857019       0.08436768
Hf       0.25988225       1.68021004       3.50026002      -1.29001600      -5.20447681      -5.96267512
Hf       3.76560004       6.16264997       4.63924998       3.55380328      -2.95338221       0.56343106
Hf       3.28827999       2.53477999       1.43926003       2.14968091       4.57463400       0.06740625
O        4.51606004       7.04002996       3.20023997       4.72760871       3.27855904      -2.59271453
O        5.12234000       3.19102002       3.84010003       2.83284219      -2.93787543      -0.82239430
O        8.93137002       4.89014004       0.56002224      -1.38224011      -2.71856793      -3.51515233
O        0.06121223       2.74504001       8.60963001       2.14048051       1.34448209      -6.10857237
O        7.18165003       3.44369998       0.08386223       1.08048432       0.56405216      -3.62105685
O        4.77309999       3.03333997       6.44868000      -2.25495219      -0.88194071       2.76749068
O        0.91900224       5.55030005       8.04028000      -0.79358945       0.13276443       1.90673569
O        5.18824998       2.00455003       0.62961099       0.85761043       0.86899482       0.52733615
O        3.50304005       0.81210221       1.78625997       0.61908628      -1.64346941      -4.43742440
O        2.36853003       2.20869998       3.22488001       0.74735562       2.28625257      -0.84987505
O        0.47953222       5.07166000       4.40629996       0.66568252      -0.34242919      -2.69078650
O        3.86790001       4.41839996       2.17747003      -0.07338722      -0.70854628      -0.61820267
O        3.37625999       8.14684999       1.01570224      -1.35384497       2.23861218      -0.03963163
O        7.77323997       1.62820000       1.08594001      -2.67614781      -0.01881245      -0.66864309
O        6.55048997       5.63335999       7.41899002       0.57455222      -2.27286086       3.02217076
O        5.65787999       7.43747002       0.94750223      -3.61108823       0.85950341       2.78845712
O        4.92883002       5.46409998       9.34178996       0.95156109       0.71416593      -0.61489149
O        7.26287998       3.26650996       2.49824001       2.00008059      -0.96543331      -0.08109651
O        1.78015000       3.72832999       1.23661998      -2.68067456      -0.11004799      -4.44813872
O        1.31292996       0.70090219       7.40904001      -0.33179005      -1.91006693      -2.10851213
O        1.23474002       1.39086997       4.86669997       3.72503826      -0.24523359      11.10345783
O        4.71033004       7.96280002       8.46535999       3.20566013      -4.05627050      -4.74465963
O        7.82406996       6.71642999       4.14118000       4.70494196      -2.53677569      -3.92258457
O        0.87387197       7.92310996       9.02977998       4.61147988       3.34396162      -4.45209838
O        3.90492003       8.23593997       5.03419000      -4.12252350       1.43169689      -2.65350647
O        7.27268000       3.21877999       7.34679997      -0.17735660      -1.23461044      -1.76774488
O        0.78570225       1.28874000       1.49960000      -1.68012275       4.61877522       4.17454900
O        6.14199001       8.14784998       4.70119998      -1.03323758      -0.84509621      -1.50916140
O        2.49420996       1.86910004       9.19756005      -2.09603798       4.56149742       1.05250425
O        5.13597001       5.04618002       5.39104002       1.68482005       0.44811582       1.87603732
O        1.84099997       8.95379996       3.74227004      -4.03046888       1.43361050      -0.52940216
O        6.95450999       5.71999999       1.22240220      -0.72621576      -2.38490965      -2.37558815
O        2.99382000       4.19034999       4.63514996      -2.14355454       1.87338442       1.78954766
O        0.22230226       4.20948003       6.43683997      -3.10662869      -7.47670818       1.90993013
O        8.40047997       0.89280224       6.68586999      -0.16374688      -0.19952144       2.42526299
O        9.18445000       0.55213224       9.04149998      -3.55617259      -1.54109036      -2.21384256
O        2.38510997       2.94439998       6.96027001      -1.61301075       0.60344588       0.31281758
O        3.80914001       3.55728000       9.03662998       2.28875660       1.85402247      -1.44397993
O        8.38505002       2.53118997       4.84172998       2.45845387       3.20702267       3.37997975
O        8.13738001       7.33235997       1.35802003      -0.92877761      -1.43706867      -1.41265542
O        6.20492000       9.33265003       1.72128002       1.20120884      -0.00333627       7.31795142
O        8.53875000       6.85885996       8.50525998      -3.39976645      -1.66324706      -0.27391073
O        7.45801999       4.62886003       5.34676003       0.86182576      -0.94576969      -0.29775586
O        3.43053001       1.04502997       6.03880003       1.38336529      -5.95545893       3.78216013
O        4.41139997       6.68833002       6.79100004       0.17783187       2.03832072      -2.89206371
O        0.83934701       8.46916998       1.67530998       0.16013130      -2.48565306       3.08322180
O        7.81474003       1.24100224       3.49669001      -6.11729382      -2.53572635      -3.65822811
O        3.17901000       9.29363001       8.33858999       0.86509846       1.37246796      -1.69017998
O        0.21074222       3.33934995       2.81658001      -1.19631290       2.41766870      -0.86522380
O        0.34874222       5.78064005       2.37953996      -1.43644641      -1.23580301       4.61976924
O        5.42896997       0.79412000       7.75815002       2.14903898       0.77502704       1.51113754
O        7.10514000       8.15782000       6.75985002      -0.98028145       0.68375846       2.91436144
O        8.78778997       6.48823003       6.26434996       2.09528964      -2.54200494       2.08601216
O        2.15540996       7.01930999       5.13814000      -2.23048071       1.31215180      -1.74897372
O        6.37545004       0.98803404       5.76501004      -5.06075624       2.90925339      -0.12155517
O        2.38886003       6.04612997       0.46037221      -1.90950607      -2.05085738      -3.45515106
O        1.49751003       7.67047001       6.95497998      -1.88957558       1.01709697      -1.73857171
O        4.70668996       0.80361599       3.70753000       0.29668516      -0.09468532       0.96931871
O        2.88878001       5.30914003       7.35899005      -0.51655261      -1.06686565      -1.23486359
O        8.38841002       8.58840003       3.16537999      -0.29675240       0.81397316       2.09280385
O        2.38884003       6.55331001       3.02869999       0.24251888      -1.77225336      -1.34895854
O        9.30936004       8.33705998       5.41667996       2.60638527       3.81735485      -0.53942547
O        6.16808999       5.20325004       3.16633002       0.74335094       1.68048048       0.09234171
O        6.97932998       9.07107003       9.11307004       1.20644712      -0.98406169      -3.13674172
96
Lattice="9.38123728 0.0 0.0 0.0 9.38123728 0.0 0.0 0.0 9.38123728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2678.10015102 stress="-0.5088522175182648 0.024595523850749725 -0.024484999949888172 0.024595523850749725 -0.5089866018034958 0.0024898747292967614 -0.024484999949888172 0.0024898747292967614 -0.5719680036539453" free_energy=-2678.10015102 pbc="T T T" config_type=wetmd 
Hf       5.05361004       8.86867002       6.57256998       3.46436659       2.19031980      -3.44021183
Hf       8.97081997       2.93988004       1.38973002      -4.37766701      -2.50733922      -2.29389129
Hf       6.64961002       7.01458996       9.25810000       4.04646404      -1.47167620      -5.67956535
Hf       8.14808002       0.20007271       1.38575997       1.34998925      -3.10356011      -4.13386485
Hf       8.09896999       4.94086999       3.05230000      -3.83593497       2.70416673       2.37849107
Hf       7.16587995       1.52056000       8.21329003       1.42916350       0.44379960       2.32468122
Hf       1.37981002       5.47821000       5.98592998      -1.41069697       2.79597072       2.38480578
Hf       5.83831996       1.77865998       2.80165004      -0.92787477      -3.61400961      -1.44129360
Hf       3.59855997       1.86805004       7.82061001      -1.61934188      -0.29584843       5.20386041
Hf       3.47445999       6.85820999       8.05722996      -3.68247604       1.77199477      -1.34652837
Hf       1.66130004       9.35042995       9.37209001       0.31905279       1.72715724       2.54571606
Hf       5.50897999       4.11189996       1.19614002       1.77543853       0.05070218      -1.06999790
Hf       9.37081003       8.13425001       7.26460003      -1.91823936       1.47456083       0.19933917
Hf       4.81257003       9.36247997       0.34630275      -3.95660367      -0.86862821      -0.60969900
Hf       3.74445003       6.37333999       1.39910000       2.54918425      -2.87238519       4.16223718
Hf       3.61206999       8.83320998       3.20214997       3.56056501      -2.21567454      -0.89760858
Hf       1.96363002       4.65292004       3.12563998      -5.73444472       6.35027291       0.93405055
Hf       5.32062998       4.41079997       7.47961996      -3.33710748      -1.35134337       2.23487548
Hf       2.26453996       9.14204003       5.71750998      -4.30496004      -0.73075661       2.98973902
Hf       6.74000996       2.86188002       4.98516998      -1.42864992       5.09702374       3.39473430
Hf       0.40366273       2.03299001       6.81412999      -0.35455347       0.33245285      -3.36064475
Hf       3.26141003       2.66566000       4.93207996      10.78917356      -1.17245679       4.38037529
Hf       0.68816272       7.62180002       3.36981004      -0.92658620      -4.18701338       2.64410196
Hf       7.20483001       6.41701002       5.52714000      -6.42400551       1.59181466       5.99970641
Hf       0.48972273       6.44957999       0.58059267      -0.48466848       1.32007162      -2.98349644
Hf       7.76332996       0.18213269       4.93502998      -0.89742387      -6.29359531      -1.44440526
Hf       6.49216996       7.42702002       2.74388000      -5.57175147       0.08556344       6.29304420
Hf       1.43688002       3.87278995       8.93439000       5.52657002       1.13022732      -3.78543582
Hf       8.21937996       4.65663999       7.72817002       5.64223205      -0.85181089       1.65594558
Hf       0.59663271       1.43064000       3.59355002      -1.53986127      -0.18565868       3.55298168
Hf       4.26147000       6.13434997       4.93826004      -8.21193444       0.38377226      -6.49488891
Hf       2.89006004       2.38283999       1.62669003       7.39456122      -3.21503987      -9.81894342
O        4.49208004       6.99437002       3.26228999      -4.46177172       5.66934315      -2.50613659
O        5.08964000       3.25584996       3.82073000      -0.40024976       0.57938834       0.75150314
O        9.05798001       4.60394999       0.49567268      -1.47026473      -0.43882021      -1.72379382
O        9.04069002       2.73219999       8.48445000       0.31853673       1.49779069       1.35695651
O        6.59519002       3.42806996       8.98971003      -1.44867369       2.82738531       0.13750268
O        4.60728004       3.03405002       6.46559995      -0.79836226      -0.73945749      -2.55146296
O        0.92497395       5.32682000       7.93547998      -4.00248203       1.27862517       0.60081823
O        5.03147004       1.90095998       0.96626275      -1.95963968       2.48004377       2.52808165
O        3.03254002       0.37026271       1.59220001      -0.53478021       1.78386075      -1.93165054
O        2.36455999       2.56682998       3.24406000      -5.17550917       0.99755025       5.42579826
O        0.48750275       5.71603000       4.36708997      -3.14426201      -3.48185269      -2.40714669
O        3.62598002       4.29084003       2.18203996       2.40224464       1.48937905      -1.48272011
O        3.47095000       7.87956996       0.42748300      -3.53069497       2.47426046      -1.01608552
O        7.32637003       1.92623003       0.92950800       2.37308004      -2.16128906      -0.72670296
O        6.72788997       5.70147998       7.49703003      -0.98266548       0.98253217       1.22688803
O        5.38515001       7.54066995       1.12552998      -0.91723375      -1.81764208       1.38245375
O        4.92588000       5.47661998       9.18590998      -0.93659198       3.02426705       0.45583507
O        6.92894996       3.41946999       2.52177002       2.56442202       1.09064271      -0.51394223
O        1.48833996       3.70987004       1.48811002       0.31424586      -0.07974787      -2.56069820
O        1.39470001       0.42663269       7.37943003      -1.72991358       0.04483104      -1.01309405
O        1.80977004       1.68855001       5.20225997      -8.58065179      -1.42722087       0.34762432
O        5.37764999       8.07006002       8.24713997      -4.93300901      -2.62167976       0.17401900
O        7.94237003       6.92392002       3.99426000       4.25152361       1.92981688      -5.52558321
O        1.37669000       7.72162004       8.61636999      -0.04274812      -3.32997700      -1.91154628
O        3.77050998       8.42949997       5.08608001       6.18004706      -2.89496503      -1.20573171
O        7.03989003       3.14133001       6.96697999       0.30279576       0.42369598      -3.81731368
O        0.66332402       1.08302998       1.71868001      -0.57490490       3.68325479      -1.76924676
O        6.24706000       8.14821004       4.99384997      -1.14752093      -0.51025857      -3.41416646
O        1.98285002       1.96912996       9.28724000       0.50049474      -1.63122528       1.51144714
O        5.47285003       5.06632997       5.61108003       4.23395719      -5.62349432       1.01868457
O        1.86315003       9.24158996       3.72075997      -1.56400700       1.00666043      -1.51382354
O        7.01533999       5.49716001       1.15067001      -0.60468645      -1.37487836       0.09741630
O        2.71195002       4.44767996       4.86167997       1.32358959       1.33510991       0.04668923
O        0.20733276       3.91311999       6.29285001      -1.81162729      -0.99937007      -0.88052536
O        8.28226999       0.84136274       6.62040998      -3.14877471      -1.59361849       5.66978027
O        9.10083998       0.40876274       8.76730997      -2.83032988      -1.49408944       3.16735473
O        2.16189000       2.73634002       7.26616998      -4.43946373       6.57103365      -3.80978904
O        3.89416998       3.40453000       8.97909000      -0.01662418       2.71871652       2.18509818
O        8.47251998       1.99520999       4.89121004       4.61294946       4.44750343       2.40024903
O        7.74747999       7.57435000       1.49264003       3.83565789       2.33902607      -4.04505769
O        5.45521997       9.28532004       2.30330999       2.29266340      -0.37642369       2.13402660
O        8.57554998       6.88672004       8.55209998      -0.94561602      -1.59057567       4.11113338
O        7.52548004       4.68146002       4.84008004       1.87508783      -3.91877255       0.46408377
O        3.64273003       1.00266270       6.17813004       1.90670182       0.14739157      -4.17283491
O        4.70902997       6.83945999       6.49241003       1.30160911       3.91464782       5.94913931
O        0.61856605       8.19765995       1.28425996      -0.56483956       3.03744070       2.84023186
O        7.79669996       1.31928997       3.18935997      -4.50946227       2.01912811      -3.19804744
O        3.28187998       9.21031996       7.97641004       3.21941527      -1.47360771       2.64189169
O        0.12033276       3.52067000       3.14002995      -0.00718504      -1.62007814       2.55582937
O        0.08770275       5.97179001       2.40635003       1.99304159       0.50426064      -4.44981079
O        5.28927001       1.20759996       7.80327996       7.15565459      -2.95602160       1.21905924
O        7.26406004       7.82482998       7.03679000      -0.24183783       5.30533116      -1.02820645
O        8.81027998       6.38252000       6.40818997       5.19558455      -1.89621104      -0.49032719
O        2.18965996       6.77753998       4.55013996       3.66862691       0.73502147      -0.86712087
O        6.08613003       1.04025998       5.29912003      -0.95809011       1.38146730       0.47954632
O        2.27277003       5.84652001       0.23622274       2.66387887      -4.21470159      -0.81339896
O        2.16800000       7.38091996       6.59039996      -2.32349647       0.85457784       1.55982822
O        4.19385004       1.20526272       3.85121001      -0.87307168      -0.93376434      -1.81205971
O        2.94591996       5.27164998       7.07350000       6.20560792      -2.60518437       1.36385747
O        8.75651996       9.02891000       3.08353005       1.49695007      -2.55103999       4.42507799
O        2.17140998       6.84201000       2.34382999       1.44780159      -0.45590704      -0.58296530
O        0.30314267       9.07532001       5.37192002      -1.49979185      -3.04940692      -1.91318615
O        5.82713002       5.64504002       3.16792000       3.81192511      -3.91484197      -0.35109503
O        6.56912998       9.27216004       9.35230001       8.76076139       0.68906481       1.29915496
96
Lattice="9.31130183 0.0 0.0 0.0 9.31130183 0.0 0.0 0.0 9.31130183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2664.8833189 stress="-0.6127404644750138 0.0019809773334572927 0.0038246057522299355 0.0019809773334572927 -0.5812635511776406 0.03480199180672004 0.0038246057522299355 0.03480199180672004 -0.5919421611248118" free_energy=-2664.8833189 pbc="T T T" config_type=wetmd 
Hf       5.46645003       8.71742002       6.80102002      -1.95003873       5.24509445      -8.35844497
Hf       9.00304997       3.13425003       1.02049820       0.02569848       3.16632671      -2.95872280
Hf       6.94228997       6.47032001       0.14416819      -0.46469530      -0.59969678      -1.86719505
Hf       8.15522000       0.21388815       1.43861001       1.05049485      -2.06179784       1.24996401
Hf       7.63406001       4.85669999       3.32801002       7.99271475       3.08291530      -5.42145477
Hf       7.14903002       1.67003999       8.16924003       8.70347007       2.99605061      -0.44438510
Hf       1.37092001       5.90077002       5.88980997      -1.24470138      -1.18577059       0.20257156
Hf       4.90072997       0.88109814       3.83206003       2.89391624       1.04268289       2.08626525
Hf       4.26666001       1.98971998       7.91029999     -10.82047184       4.98932381      -2.96969925
Hf       3.57274996       7.13205998       8.25041000      -4.81794489       1.10742980      -0.23242555
Hf       1.57164002       0.30788816       0.07200821       1.71553351       2.34123445       3.95736732
Hf       5.73353001       3.23709997       1.42070996       2.06996583       2.07146708      -0.59090720
Hf       9.30110000       8.27000004       7.61874003      -3.68403975      -2.78198184      -2.94266324
Hf       5.21167996       9.22508001       0.67028822      -2.77920182       1.55704656      -5.81575838
Hf       4.16847001       6.04861999       1.29366004       1.31388589      -0.03148746       4.81221039
Hf       2.87457998       8.36172996       2.49351998       0.53993811       4.26570840       1.90770941
Hf       1.66001004       5.03138001       3.09065004      -2.05225449      -1.73992766      -0.15769693
Hf       4.79867996       4.78815000       7.27644000       8.40229508      -1.11822223      -6.66163466
Hf       2.31436997       8.95270004       5.81421002      -0.66283651       7.15348526      -2.57057408
Hf       6.37874996       3.11899001       4.80719999       0.28968746      -3.30043558       5.73379076
Hf       0.55618817       2.02738997       6.71075002      -2.47088150       2.46823213      -1.42098545
Hf       3.19213997       2.91728003       4.79417999       1.28395293       3.05343700       2.45668098
Hf       0.20451818       7.66900998       3.26100999       0.94741191      -2.08374846       0.84875855
Hf       6.95166003       6.38345999       5.97172996      -4.05796030      -0.19878728      -3.91704354
Hf       0.90860400       6.25373996       0.55048817      -8.23646400       1.15837614      -3.71294248
Hf       7.96373997       9.30593005       5.02232002      -3.94251363       1.95138309      -0.57226280
Hf       6.39566003       7.37201996       2.96463005      -2.50235693       2.53531635       4.01325132
Hf       2.18877001       4.06450998       8.28615003      -1.26714913      -0.82870080       0.26498609
Hf       8.52646002       4.71024000       7.37594998       1.17034184      -4.45647892       5.17551953
Hf       0.73119819       1.86675996       3.54124005      -1.09591351       0.87157204       4.65236489
Hf       3.99414996       6.67197999       4.80586996       3.20897925      -2.71006944      -0.17520158
Hf       2.91166000       2.60364000       1.55370003      -0.18509058      -4.91897034      -8.35536477
O        4.49594002       7.06623997       2.94877001      -6.07158511      -1.61102629       2.70405072
O        4.86661997       2.96733004       3.34824004       1.52348603      -1.69735079       1.89002763
O        8.22015003       5.03650001       0.24906820       5.83324886      -2.63734841       2.33174488
O        0.54585822       3.06179003       8.39983004      -2.67232882       3.29080989       1.29771594
O        7.17991002       3.30662001       9.26749001      -2.19158600      -2.23480270       1.00800663
O        5.77344998       2.85938999       6.91803003      -1.49047774       0.66643364       1.08200261
O        1.06716998       5.64255002       7.89578003      -2.60605446      -0.32456077       0.04035048
O        4.56058997       1.85425004       0.82971502       1.95547236       3.56026291      -2.04857258
O        3.14245002       0.49471822       1.13470997      -3.05236389      -1.27467621      -0.49847506
O        2.36305002       3.14230998       3.10299003      -4.94882025       6.63575580       7.81280731
O        0.21313821       5.53046001       4.35014003       1.04084928      -0.70863424      -0.33592264
O        3.89339004       4.29847999       1.67147999       0.72871748      -3.36998739       1.68410451
O        3.83148999       7.92324996       0.75849818      -5.10632869      -3.45912883      -0.92568888
O        6.66488999       1.20945002       0.87521004       1.50946755       2.00956581       2.99128263
O        6.64707002       5.12727003       7.87429998       1.81458818       2.77538477      -4.17167774
O        5.81048997       7.54792004       1.26165998       1.17244508      -1.69685295      -4.92821192
O        4.89887003       5.92840997       8.95507004       3.16373950      -1.14153010      -0.12277223
O        7.13485002       3.01041995       2.79151004       0.39433267       0.12057908      -0.74492071
O        1.52739997       4.18477000       1.06461999      -1.65194560      -1.42096246      -0.69097980
O        1.32853999       0.47086816       7.56382998      -1.06559993      -1.57906190      -4.92779261
O        1.67314997       1.55930999       5.14668000      -0.02375369       1.23547337       2.88880552
O        5.27910002       7.87729002       8.27697998       6.74727713       1.03395567       9.85508069
O        7.82116997       7.14734998       4.17727999       5.00278291       0.07750413       2.43998065
O        1.85831005       7.73904000       8.88888000      -4.02268471       2.44720424      -2.58336648
O        3.87109999       8.62473001       4.76690998      -0.29798465      -0.41476463      -0.95393411
O        7.98128004       2.70819000       6.75977002       0.29898710       5.02084549       0.56881324
O        0.96789819       1.60240996       1.75629999       0.85063436      -0.84480222      -4.85153333
O        5.95224001       7.89369998       5.04563999      -2.14945061      -1.72419307      -2.60051123
O        2.46271996       1.93595001       8.87273998       1.18884906       4.72052835       1.42934056
O        4.94365004       4.33163996       5.37061001      -0.17605315      -0.22282846      -0.52598878
O        1.41096997       0.01200813       3.75232000       6.72050361      -6.49436321      -1.16081624
O        6.29990996       5.24860998       1.65858001      -0.35661296      -0.55900171       0.28059814
O        2.96736003       5.00643000       4.63467004      -2.54933385      -0.61597988      -1.15865079
O        0.75139813       3.96030003       6.37863003       1.52041705       2.30001723      -4.46253426
O        8.31716998       0.62226816       6.85499996       3.71766894       0.63337305      -1.26748587
O        8.99819999       1.45359003       0.04252816      -1.32238616      -1.96008295       0.08940121
O        2.69560996       2.78491000       6.76648998       1.00394671       0.44622663       0.52873852
O        4.16231999       3.98298003       8.63164998      -2.79489599      -9.38189855       7.92878877
O        8.38124999       2.25093999       4.60490004      -0.00863413      -2.43762812       1.41805854
O        7.90774999       7.48291002       1.79381997       2.78332599       1.85227225      -1.72854893
O        4.86577003       9.12467001       2.42050997      -3.21151886      -2.59301425       1.80478699
O        8.56776002       6.81490000       8.57480002       1.39041575       1.71086334       0.38904507
O        7.63436998       4.70042003       5.16960004      -0.53495172      -3.20498715       4.21649586
O        4.01321997       1.43530003       5.47761996       0.51608806      -1.45361968       3.72100937
O        4.85654998       6.71007998       6.71050001       0.80401286      -0.26028236      -5.49033380
O        0.80059821       8.27114999       1.31161000      -2.63172492       1.73706430       3.88444468
O        6.80092998       9.24622998       3.14392996       1.27755145       3.52090854       1.78118718
O        3.51721000       9.30634999       7.79534005       0.96434962      -0.44741526      -2.66639607
O        0.15523821       3.55242003       2.89617997      -2.57729892       4.21959943      -0.25615923
O        0.00191813       5.87206002       2.20320998      -1.94834764      -1.06848106       2.14454862
O        5.55236001       0.92932900       8.26547997       2.91808430      -8.99776187      -0.47326520
O        7.31196001       8.13894999       6.62081001       1.89857200      -0.60349529       2.98568357
O        8.78602997       6.44242996       6.41082004       1.03337294      -1.29245947       0.17052564
O        1.93552001       7.05477003       4.14876999       4.02024665       0.00681591       1.50445565
O        6.09057001       0.88524604       5.49857001       4.25641749       2.01708117      -1.06285728
O        2.60273997       5.78038001       0.12864821       7.40469298      -2.40102851      -3.11021915
O        2.47552999       7.37473998       6.71608996      -0.59634715      -2.09008559      -2.97833087
O        3.18527000       1.33668999       3.03367996       0.65541671      -2.68042156       3.91304946
O        3.04792998       5.15525999       6.90890001      -2.14499082       2.62878595      -1.43222391
O        8.90262004       0.39231820       3.34146998      -4.67992908      -3.02386757      -2.69652403
O        2.09080003       6.57822002       2.03215997       4.39926568       1.02268049       1.39884604
O        0.54866818       8.15332999       5.58217005      -3.48247015       1.96287468       0.22233458
O        5.97305003       5.66601003       3.88313997      -1.19455635      -0.94346915       2.85077032
O        7.88521999       8.99355999       8.82540998      -2.32198228      -1.82201838       1.38173408
96
Lattice="9.33651907 0.0 0.0 0.0 9.33651907 0.0 0.0 0.0 9.33651907" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2674.2913001 stress="-0.6122589650885012 -0.03046614445392861 0.02970275183908114 -0.03046614445392861 -0.5821064249173197 -0.002195638354929614 0.02970275183908114 -0.002195638354929614 -0.5446588217997296" free_energy=-2674.2913001 pbc="T T T" config_type=wetmd 
Hf       5.20261999       8.90223005       6.60155004      -4.13056670     -11.38244024      -5.95234566
Hf       9.05238004       3.08733001       0.87528092       0.85468631       4.94954357      -0.32935462
Hf       6.91844998       6.36628003       0.03126091       3.43566399       0.51617575      -2.23021288
Hf       8.08796001       0.21826093       1.46108998       3.68338138      -2.58019421      -1.01109500
Hf       8.08360004       5.22970999       3.45101002      -2.68874584       0.08404905      -3.05523412
Hf       7.09483998       1.66568999       7.99654998       2.86018533       0.97098103       5.87898907
Hf       1.46642001       5.97165001       5.89205003       1.90817748       1.45755336       0.33874651
Hf       5.13197998       0.73998804       3.92641997      -7.00504278      -0.85155108      -2.84438711
Hf       3.69997997       1.48390003       7.61531003      -4.62340949       7.17472547       0.94933772
Hf       3.17877001       6.94487000       8.12600996       0.51926708       5.17142411       0.00391011
Hf       1.54840996       0.45385090       0.20945089       1.07526761      -4.78886353      -4.29622721
Hf       6.06997999       3.47547002       1.64452000       3.52434777      -1.53803421       2.49395515
Hf       9.24333996       8.48091001       7.45283004       4.34604810      -4.16997288       1.90002121
Hf       5.06855000       8.96324000       0.44869089      -7.20475523       0.95688902      -0.21321024
Hf       4.27889999       5.92132001       1.35560001      -3.44891379       3.83799635       0.07334292
Hf       2.75129001       8.32579999       2.64534004       3.24668150      -0.22416513      -0.34904394
Hf       1.69447999       4.86187999       3.08335004      -2.91166822       3.86590176      -3.20915798
Hf       4.99303997       4.30429000       7.43035003      -7.55101008       9.13303830       7.34335528
Hf       2.17129004       0.02744096       5.25826004      -2.11442119      -5.87759088      -1.78860833
Hf       6.70676999       3.22120001       5.34204997       1.16845664      -2.32394157      -4.46173382
Hf       0.46564096       2.24910003       6.78339004       1.34829465      -0.74606260      -0.58488278
Hf       3.22547996       2.89384998       4.87526996      -2.44405098      -2.00896604      -1.41276072
Hf       0.03708092       7.62207004       3.27129995       6.55161981      -0.55489040       1.94993018
Hf       7.03888996       6.52134000       6.05856003     -11.28677163       3.94009936      -6.40811505
Hf       0.73518095       6.37339996       0.39513092      -1.17284366      -2.71814465       5.49636052
Hf       7.78409002       0.10121095       5.08678002      -0.84081577       0.74189410      -1.60784667
Hf       6.31872998       7.66946996       3.01901003      -2.97849946      -0.44940019       4.46152497
Hf       2.19871000       4.02827000       8.50427997      -5.69697430      -0.59892512      -0.50818299
Hf       8.59765001       4.90628998       7.20142998       6.15938309      -5.58604022       9.46322482
Hf       0.40660092       1.86492001       3.41479002       0.26507737      -1.05742095      -3.30144998
Hf       4.36644003       5.78570997       4.45679998       0.42015988       4.39810442       4.11440670
Hf       3.35054002       2.46692999       1.56819003      -4.16969960      -2.69475475       2.10663828
O        4.44552996       7.03800999       3.18327002      -1.68664511      -2.10670317      -4.71490289
O        4.65083003       2.58129002       3.65396998       3.75122608       2.89867186       0.47113959
O        8.53619004       5.02634996       0.02520095      -1.48254985       2.39493672      -1.34171709
O        0.31524094       3.31312999       8.52232998       3.46041648       0.79305462      -6.47108030
O        7.12464000       3.08311000       0.11372095      -1.08053218      -0.82758196      -3.68844148
O        5.71726003       2.83167996       6.98810004       2.11176665      -6.60763848       1.19385964
O        1.05578095       5.65320002       7.96772002      -1.49678549       0.81045172      -3.36501941
O        5.13252999       1.84062004       1.29401998       0.72695499      -2.24162875      -0.77574717
O        3.14199001       0.52142097       1.27060996       0.61168374       0.23817792      -1.81035791
O        2.07689998       3.02404998       3.06392998       3.35061391       0.89846829       2.80507995
O        0.41067090       5.81433004       4.25919004      -0.96134598      -2.11917656       3.11153927
O        4.74284002       4.53771997       2.52515999      -4.97952132      -0.76471753       2.27670610
O        3.52394999       7.61892998       0.58029090       0.29259567       1.35234813       3.47382540
O        7.98587003       2.03860000       1.91732001      -3.10708462      -2.14742310       4.52231087
O        6.60528997       5.30990004       7.60128004       3.72889178      -0.02819358      -2.04758609
O        5.78549999       7.32059001       1.20177003      -0.91061730      -0.02548224      -0.07060947
O        5.17627998       5.33452997       9.17276997      -1.14056833      -3.69866172       0.74317320
O        6.94527996       3.74832998       3.39800996      -2.20265640      -4.34750993       1.49138662
O        1.37300002       4.12510997       1.21696998       2.64701560      -0.44127074      -2.46277106
O        1.56393996       0.60788096       7.22371998      -1.74719759      -0.11064043      -1.12044447
O        1.39447000       1.87312999       4.99500997       2.40178955       0.52978152       3.89405733
O        5.19921001       7.34465003       8.34334004      -1.51272418       3.26484512      -0.45784624
O        7.82845995       7.32038003       4.37068002       1.78793421      -0.19330694       0.15986257
O        1.47448004       7.83660999       8.93940003       2.45198790       3.69936582      -7.37184901
O        3.95513005       8.53240996       4.74092996      -1.91597226       1.39261605       0.68020753
O        8.02060001       3.08179000       7.18655998      -2.44853647      -0.32315448      -4.47462739
O        1.10776996       1.74424999       1.47047001      -1.50876004       0.78298459       3.66456060
O        6.12431004       8.46144000       4.96330997       0.56655229      -1.14494353      -1.39315442
O        2.26983000       2.04054003       8.77810000      -2.99259281      -1.54784332       3.17097403
O        4.97184000       4.32141000       5.56023005       1.15148070      -2.83177208      -2.22899986
O        1.20905999       9.20566001       3.41548998       4.38256766       1.40779762       1.70226737
O        6.87443996       5.26509997       1.59739000       0.47838470       0.55512558       2.38776709
O        2.80499003       4.79076998       4.79680996      -3.26192985      -0.93161715      -0.72210382
O        0.81828091       4.05432001       6.17193002      -2.19066714       1.94450882      -1.39295473
O        8.37047999       0.66948089       6.87288002      -1.76411238       3.58113727      -0.31227610
O        9.08807000       1.16535005       9.00096999      -2.72924457      -1.86158112       0.26383639
O        2.61031997       3.12036999       6.89899996       3.87908581      -3.16967983      -5.10114514
O        3.80954001       3.18063003       9.04800000       9.02828281       2.56968564       0.16841315
O        8.54929002       2.26172002       4.83781996      -4.38620362      -0.90327415       2.78923473
O        7.86559997       7.50687999       1.98864000       0.44171962       0.99958001      -1.80702838
O        4.66944004       8.87435998       2.43493000       2.74391349       2.22315332      -1.37130809
O        8.55630996       7.60627003       9.13834996      -2.34988760       0.00597304      -2.35381351
O        7.88526997       4.75351997       5.39728996      -0.41202322      -0.42208694       0.33522927
O        3.67664997       1.12275003       5.69406998       3.21325954       2.56729255       3.56541948
O        5.02111003       6.91492003       6.04185998      -3.10586097      -3.82095183       1.02760493
O        0.77088090       8.28518996       1.41631997      -1.63679568       2.35235875       3.90386327
O        6.77076996       0.29855098       3.09477999      -3.85598329       1.40108190      -2.87625281
O        3.43240000       9.12214998       8.19385004       1.88318363      -2.79235426       0.12862475
O        9.30588997       3.81585999       2.82762997      -1.45227556      -2.11232123       2.45960585
O        0.11489091       5.94061001       2.17685004      -1.38917622      -0.03077545      -0.62907536
O        5.49286996       0.86358096       7.74651996      -1.37474252       1.49682775       6.77371008
O        6.80328999       8.01859004       7.24537996       6.09355624       2.60573684      -0.25074527
O        8.78583997       6.66562003       6.49214004       6.10662279       2.23986100       1.86960222
O        2.02834000       7.13649001       4.41955997       2.36490430       2.06995025      -2.86668481
O        6.04195998       1.18818997       5.53926004       4.25155876       3.29229503       2.02449799
O        2.63249999       5.44515997       0.21881094       5.46952903       5.19505222       0.14080142
O        2.05271999       7.75909998       6.51420998       0.83408499      -1.31179255       3.92734434
O        3.07460004       1.15627000       3.41442002       0.59775435      -1.74185739       0.98655056
O        3.14341000       5.38577000       7.10639999       2.20414676      -3.15347151      -1.81109208
O        8.59315999       0.04521097       3.42970997       3.67689578       3.55327333      -2.31491245
O        2.29632004       6.50036999       2.09463003       0.58996556      -2.42686320       0.88429533
O        0.15672094       8.59363998       5.44089001       0.85788964       0.20885078       0.31035883
O        6.26084001       5.90497000       4.24604002       0.26886547      -0.51785074      -2.06479052
O        6.81139997       0.18767094       0.10910096       1.57740276       0.33186486      -0.64826676
96
Lattice="9.27583006 0.0 0.0 0.0 9.27583006 0.0 0.0 0.0 9.27583006" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2662.53397015 stress="-0.6583504381766099 0.008243947145730315 -0.022409498487172035 0.008243947145730315 -0.6230134582300854 0.005704784304889041 -0.022409498487172035 0.005704784304889041 -0.6149753234372" free_energy=-2662.53397015 pbc="T T T" config_type=wetmd 
Hf       4.96452999       8.46989001       6.44556004       0.25182026       2.27591049       2.38094237
Hf       8.81876001       2.87366004       0.94167299       2.66372850      -1.64849401      -1.27603492
Hf       7.15596998       6.37239999       0.18887992      -3.91256295       1.67577011       5.34223559
Hf       8.12170002       0.14326993       1.39914997      -0.06068652       0.84396331       5.25797775
Hf       7.68509004       4.78232004       3.07480001      -3.56923416       7.35494221       4.18109960
Hf       6.94101997       1.67269003       8.38219001       2.84617156      -2.98718887      -5.04570239
Hf       1.40178997       6.58559001       6.11188005       0.84986167      -2.95998936      -3.17113729
Hf       5.19059997       0.84006991       3.91002998      -1.19302689      -1.23911937       0.55954725
Hf       3.85938998       1.84930999       7.69592996      -2.36128853      -3.53546726      -1.62621138
Hf       3.36785001       6.79797999       8.15671999      -3.27791515       3.38331934       2.61284273
Hf       1.70550996       0.36095993       0.05648990      -1.74626626      -3.07969912      -5.12940345
Hf       5.80899998       3.14508001       1.43785996      -2.24822997      -0.92994624      -0.26223432
Hf       8.75845005       8.51209003       7.83248001       0.86444535      -0.36828146      -1.57039337
Hf       4.96736997       9.19352998       0.45996995      -1.65942925      -5.93874282      -2.71378618
Hf       4.46760003       5.66884998       1.59100002      -4.21757208       3.81344135      -6.29526169
Hf       3.07073998       8.37256002       2.52479996      -4.29514144      -4.37302820       5.00368771
Hf       1.35787003       4.92224000       3.13829001       2.24049836       2.31170617       1.72543938
Hf       5.15843000       4.42970001       7.32528996      -1.91843391       6.90305084       3.10596465
Hf       2.19748004       0.14348995       5.10643999       0.14877431      -3.92760964       8.28513922
Hf       6.83890996       3.13793001       5.32548000      -1.72199341      -0.34916009      -2.78596981
Hf       0.40503997       2.39962004       6.62333002       3.75664298      -7.39610917      -3.85920058
Hf       3.34953999       3.12811999       4.61725998      -0.59421935       0.32725315       7.28076254
Hf       0.27329990       7.53280002       3.27727997       4.29184981       1.85176919       0.79667991
Hf       7.21512000       6.57062002       5.85265000      -0.21719215       1.20268109      -3.60258214
Hf       0.99406993       6.36557001       0.66536995       3.47161163      -2.90678260      -3.65502872
Hf       7.98203997       0.27110997       5.15026996       2.11395724      -8.02437384      -1.48683274
Hf       6.44141996       7.58178002       3.03948999      -2.85574511      -1.24729989      -4.22800211
Hf       2.18068003       3.94417997       8.25963004      -6.69372002       5.06545117      -2.30786172
Hf       8.51002003       4.74792999       7.81622004       5.48767197      -1.03719247      -4.00263858
Hf       0.42793996       2.04613003       3.43223002       5.77136348      -6.61437062       3.07107057
Hf       4.30477999       6.14168004       4.77676001      -2.28536981      -1.25546055       1.69663265
Hf       2.79225999       2.60418001       1.59868004      -0.48791347       1.16221619       3.94123014
O        4.36166996       6.79780004       3.00210004       0.27954369       2.29280878       2.64528831
O        6.37735004       3.33538999       3.25493005       0.09616026      -1.57144378       1.95683584
O        8.77933003       4.65939999       0.47359995      -5.61273394       6.14548258      -2.08184708
O        0.31469997       2.95548000       8.39572001       0.16425252       1.82325260       2.17190792
O        6.84409005       3.35649000       9.09351000       6.09211865       1.71354326       1.85714282
O        5.78151997       2.75238997       7.07039999      -1.64338728      -3.50047813       0.41391140
O        1.44025999       5.74785000       8.03348002      -4.37470979      -1.45220809      -0.90231542
O        4.44350003       2.00472996       0.65626999       2.53714240       1.65595330      -0.85281103
O        3.07828002       0.52558996       1.28117997       1.92845506       1.40663219       0.87884120
O        1.99062996       3.16485997       3.39518004      -2.80510455      -1.08281649      -4.01241342
O        0.36869996       5.99096997       4.45578003      -0.68912762      -3.84167906       1.14949343
O        3.62189997       4.43106996       2.62814996       1.08085443      -3.13188873       0.74339597
O        3.34858003       7.62207998       0.85066996       3.00612365       0.37319035      -3.81306922
O        6.40690997       1.21025001       0.95853803       1.60878248       0.79465485       1.67959813
O        6.90531999       5.82443997       7.74914002       0.37829991      -4.35389726      -1.98727715
O        5.86221004       7.36987999       0.99143596      -5.16177742       1.89063149       3.58722112
O        5.33893004       4.60532997       0.12691998       1.04743330       4.25577910       1.31850322
O        8.07207999       1.76751999       2.43952002      -2.65983892       3.24499764      -2.86892570
O        1.36129002       4.18679997       0.97773696       2.71709587      -4.09450613       2.84190669
O        1.84255997       0.99986992       7.17843001      -1.66288307      -1.99566065       2.56156649
O        1.61273004       1.91455999       5.12615001      -1.61696523       1.97676253      -2.05552373
O        5.05904996       7.47322999       8.20389000       4.58994890      -0.40432982       1.02564325
O        8.00654996       7.55415001       4.28354001      -1.64311588       0.10732846       2.90412039
O        1.42199004       8.01862004       8.19376998      -0.35618219      -1.51685848      -0.18184497
O        3.84211003       8.56818997       4.44993004       2.79263611       2.42904104      -0.16019072
O        7.84690996       3.08057997       6.81867001       0.67748879       3.55326751       5.00549864
O        0.88386899       1.49061003       1.61354001       2.62724132       1.83302499      -2.16011942
O        5.88470003       7.85258000       4.79916996      -2.46365311       1.89338060       3.75183710
O        2.46286998       2.09675000       9.15982004      -2.38913792       1.78004706      -5.39645205
O        5.01539002       3.92841996       5.37781998      -0.72679430       2.24854143      -2.69079206
O        2.07511997       0.60756993       3.40043999       4.70818916       2.19586905      -6.05242540
O        6.37455003       5.50229003       1.82490000       4.67882054      -3.49211427       1.28073628
O        2.61446004       4.97558001       4.78147000       0.38177153       0.92421759      -1.36062309
O        0.69375992       4.07955996       6.11135002      -0.16813588       7.14603304       1.33452153
O        8.26378997       0.98696993       7.18658996       0.66663395      -0.38891887      -4.69356237
O        8.78460000       0.95369799       9.19036998       3.52787778       1.61599214      -2.04958362
O        2.65854000       2.89875997       6.60072000       2.61809328       4.27636665       1.44300561
O        3.86460002       3.76531998       8.54853003       4.21998196      -4.80470755      -0.62930952
O        8.54402996       2.00168999       4.86603997      -2.21841016       4.55468250       2.49191713
O        8.02920998       7.74360003       1.98534004      -2.09008615      -4.00897001      -1.20435503
O        4.92703996       8.86513999       2.43537002       2.10115668       2.95022184      -0.33997588
O        8.80732004       6.91599999       8.98117998      -1.55437206       0.64586162      -1.41892536
O        7.89491999       4.92387004       5.19407998      -1.13052182      -5.19133490       0.32057695
O        4.05375999       1.31305997       5.69267996       0.48151724      -1.48162222      -1.26806387
O        5.42243004       6.19376002       6.45399000      -2.33432775       1.34375763      -3.66933063
O        0.89136998       8.22521996       1.27691002      -0.45204192       3.19439896       2.05539859
O        7.03621002       0.22592991       3.32195998      -2.67119732      -0.26797256       0.47829815
O        3.47666004       8.82910998       7.92007001       0.22571421       6.00534840       2.13644534
O        9.02465997       3.64942998       2.80370998       3.32997622       1.01165715      -0.98776105
O        9.05672002       5.97699000       2.29026004      -0.83839482      -3.57403008      -2.62792367
O        5.47871003       0.67139998       7.92921004      -1.76783473      -1.61169166      -2.03184274
O        7.05181002       8.34780998       6.74293999      -0.09155984       0.27971937      -0.64191367
O        8.94618005       6.83266000       6.78588996      -2.55991431      -3.69250053       0.19387442
O        1.95897999       7.29639000       4.28221004       3.31069112       4.07580606      -0.71431072
O        6.39775000       1.17948997       5.40105000      -3.73087145       1.83004126       1.19977414
O        2.92526000       5.57137001       0.37627998       1.51627189      -2.60608165      -2.91818630
O        3.22393996       7.42490004       6.18325997       0.42318860       1.60571841       0.29587585
O        4.05757996       2.22054003       3.09520999       4.44574472      -2.57459652      -1.02344373
O        3.30028997       5.38557995       6.81540000       1.52572906      -3.82201468       1.22130799
O        0.20150999       0.12126998       3.61924996      -5.30752365       0.12502878      -0.28326647
O        2.06084001       6.38451997       2.16844001       1.81992791       1.46065924       5.32190177
O        0.43946991       8.63163999       5.72392996       0.37181346      -0.40253421       3.05718267
O        6.26103001       5.84024998       3.96780003      -1.99161268      -0.89096863       3.14431710
O        7.11412996       8.58974997       9.12694000       1.29308246       0.74296651      -1.61243103
96
Lattice="9.26955986 0.0 0.0 0.0 9.26955986 0.0 0.0 0.0 9.26955986" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2660.42558253 stress="-0.719914495396936 0.004333824254989404 -0.04587552348211122 0.004333824254989404 -0.6655740089363811 0.054252659376965495 -0.04587552348211122 0.054252659376965495 -0.6850908133036715" free_energy=-2660.42558253 pbc="T T T" config_type=wetmd 
Hf       4.97726004       8.88828998       6.38867001       2.01796504       0.41835907       1.15823650
Hf       8.86220998       3.34727996       0.94094014       0.41099522      -6.02908545      -2.41406715
Hf       7.01578002       6.19711002       0.15567011      -3.02164802       2.69551582       2.90817843
Hf       8.21005000       9.24195001       1.48226000       1.00561519      -0.92176091      -6.68727536
Hf       8.06800002       4.96807001       3.64507996       0.29773377      -2.41206570      -2.64045143
Hf       7.25012998       1.57293001       8.37321001       1.87828710      -3.92402703       1.68373278
Hf       1.21932004       6.19782998       5.96549996       3.89309296      -3.94436470       0.37920315
Hf       5.85023002       1.26199996       3.56688001      -1.00591146      -4.67653948       1.38837543
Hf       4.28510998       1.97574004       7.86071005      -3.67493462       5.07957440       0.15154029
Hf       2.99597996       7.18542002       8.13931001       5.97317932      -3.24764282       0.38002295
Hf       1.79076995       0.41178017       8.88003998      -3.43314562       6.70744128       5.53177682
Hf       6.04192998       3.30480999       1.86461998      -3.88109798       2.33122817      -2.07262672
Hf       8.94895999       8.29543998       7.65870001      -5.83931975       2.24056960       0.13095250
Hf       4.97293004       9.08105001       0.36577016       7.44428272       5.36218795      -0.79949368
Hf       4.09271998       5.77015001       1.24780002      -0.05508670       1.44141127       0.51732437
Hf       3.01454003       8.41078000       2.51186997       0.91535701      -4.84633982       0.00216958
Hf       1.72317002       4.79202003       2.85634998       0.96620354      -6.02642837      -4.66293525
Hf       4.77145004       4.94642003       7.26382001       2.55845870      -0.09972420       4.76383049
Hf       1.94416995       0.01819012       5.24578000       0.83786880       0.75062299       3.40217744
Hf       6.67167005       2.99957998       5.73364000      -5.49850504       4.75657281      -3.67907412
Hf       0.35768015       2.17829002       6.40857000       2.92873190       1.10542631      -0.15988529
Hf       3.28802996       3.27644996       5.01317996      -2.47314331      -5.99740814       0.69372741
Hf       0.38822011       7.45629000       3.45525004       0.50617245       0.59846005      -5.93683153
Hf       6.91358999       6.50671999       5.83758003      -3.82030006      -1.88905346       1.31865294
Hf       0.81814016       6.40509002       0.56584017       1.45297457      -3.33609514       5.30987490
Hf       7.81254004       9.10843999       5.11823002       2.50586702       2.86792064       2.27946999
Hf       6.31438997       7.46484997       3.07763004      -2.38321725       1.58327852      -0.17646839
Hf       2.00612000       3.90339998       8.26354000       2.73614587       6.08082273       0.39501807
Hf       8.50363003       4.74887996       7.37823001       1.60837286      -6.69445425       5.58455029
Hf       0.47354010       1.73280999       3.34884003      -1.83786684       1.92208370      -7.08143281
Hf       3.89163996       6.42715000       4.97785997       3.09444969       3.72099395      -2.33523269
Hf       3.04019001       2.09282005       1.70830999      -1.47718149       4.24186921       6.59429643
O        4.36921001       6.65066003       3.06663996      -1.04362512       0.58570156       0.15618642
O        6.76185999       3.13493001       3.79143000      -0.49415896       2.42882893      -3.26992998
O        8.52593000       5.02417004       0.15464017      -1.84587006       1.49800590      -4.02074710
O        0.31973011       3.26911004       8.17659996      -5.10669442      -4.41055034       1.44568183
O        7.04439998       2.87591997       0.33991013       0.85059520       4.08692572      -0.25051241
O        5.83990002       3.15230997       7.51240003      -0.44136377      -0.42892338       1.45861756
O        0.87308501       5.68484003       7.99728997       1.85096137      -1.35971923      -2.00114797
O        4.54808999       2.24655996       0.53573013       3.34493694       0.00881003      -0.63527850
O        3.05996004       0.37540012       0.93867299       2.85652567      -0.41766352       2.19702738
O        2.28047997       3.02722996       3.36552997      -2.22402645      -1.16280725      -0.27179192
O        0.85754015       5.78019998       4.11885004      -3.79979995      -2.77912258       6.03950394
O        3.52602998       4.09724001       1.98166004       2.20632069       2.68103113      -1.62823874
O        3.80601000       7.85661003       0.75384019      -8.11456268      -9.64119637      -0.22421855
O        6.12353001       1.04848001       1.30462001       1.18641913      -1.61679094       1.79354605
O        6.64166003       5.48501001       7.60963002       3.15706390       0.69251234      -0.36366793
O        5.81342996       7.50646000       1.19896000       2.53539522      -2.20001409      -1.65630922
O        5.62271998       4.91869997       0.60506014       0.28061112      -4.91847412       0.67797069
O        8.04677996       1.66870997       2.12355003      -0.26626540       6.78306354       0.43741511
O        1.29368999       4.15039000       0.93279395       2.55727570       0.67935697       0.19995855
O        1.41600999       0.68124016       7.09419003      -1.90866694      -1.04005678      -3.91761778
O        1.46358999       1.81571999       4.81061996       4.18835874       1.94754336       9.33821484
O        4.68078003       6.29504004       8.61092000       0.27894513       4.18219653       1.64035065
O        8.08870998       6.87047003       4.31798002      -1.72402260       2.03323034       1.87811887
O        1.32361000       7.93356999       8.42598996       1.40260427      -2.45402139       2.05851244
O        3.79430996       0.09130016       5.13996000       0.95131550       1.49281395      -4.80919686
O        7.85301001       2.66353999       7.03087003       3.82564361       4.96171332       1.27572899
O        0.93492002       1.68618003       1.41305004       1.37501556       0.28446534       2.07495779
O        6.04398004       8.33745000       4.91463999      -2.00441080      -3.77752836      -5.50555139
O        2.42171997       2.25306997       9.26185000      -0.76207063       0.95328611      -7.75384851
O        5.15656002       4.63394002       5.53248999      -0.44374239      -1.78826028      -4.82598576
O        2.31723998       0.68993019       3.15055997      -0.12972315       1.46830760       1.42100044
O        7.22252004       4.99978998       1.94719999      -1.85953556      -1.56413492       1.41944346
O        2.95505003       4.96543004       4.53846003      -2.50379581       3.69574033      -3.07436835
O        1.13605000       4.02193002       6.07750998      -2.44944475       3.03073078      -0.93788287
O        8.34006003       0.68172014       6.80851999       1.68100787      -1.28927587       0.25657736
O        9.17248004       0.83644012       9.05725005      -1.65865229      -0.14861622      -2.24175160
O        2.63967995       2.67284996       6.87405003      -0.32613724      -1.94333601      -1.13815960
O        3.87051000       3.92414998       8.36438002       0.08209692      -2.62308079       4.39702927
O        8.36642998       1.99193998       4.85269996       1.68985779       0.72755627      -0.49527149
O        7.93937005       7.50977999       2.16503001      -0.20760278      -1.80107419       0.97276711
O        4.87492002       8.92193996       2.77733005      -0.61364440       2.30633133       0.30010379
O        8.65506998       7.33984004       0.17775011      -4.43456628       2.79118590      -4.79562686
O        7.98403005       4.62449999       5.58956999      -2.23817562      -0.34393617      -3.34424407
O        4.50529002       2.17347004       5.80787999       4.07705369      -1.32154200       0.70609728
O        4.95212999       6.96273997       6.58618005       2.03809021      -0.84811158      -1.61118923
O        0.79534010       8.45158998       1.81701004       2.74648121      -0.04851081      -1.69364090
O        7.40156001       0.14000011       3.25394004      -1.98403183      -3.58780090       1.79914174
O        3.43386998       0.04113015       7.70774998       3.11629307      -0.45932846       3.28951753
O        9.22166998       3.53357003       2.66260997       0.66334932       2.89494967       9.84354717
O        9.25092999       5.75409004       2.10386000       0.39149809       0.83903322       4.48375924
O        5.79440001       0.58257015       7.82253003      -4.65991362       0.39439803       0.53808522
O        7.08385002       8.20815002       6.71288001       0.54972043      -2.89018948       2.15855723
O        8.75661996       6.42897999       6.73266996      -5.28620081       3.11946068      -0.27708985
O        2.18339004       7.67642999       4.31325996       2.59272419      -3.75006628      -3.56599213
O        6.43397999       1.20706002       5.50246997      -2.26060125      -5.01769786      -0.60951640
O        2.47157000       5.69108002       0.12237015       6.99353443       0.63775391      -2.96325090
O        2.85409998       7.65758998       6.35143002      -2.83870405       0.66939118      -2.78669670
O        4.55935000       2.48974000       3.18275000      -1.72808351       0.97130702      -0.61185636
O        2.90150998       5.54679997       6.75016005       1.98795185      -1.65966384       1.68973862
O        0.21697018       9.23837002       4.19629999       0.86259536       0.78698511      -2.73384820
O        2.20214996       6.48058002       2.23916999       1.09691784       3.72872431      -1.28012208
O        0.42453018       7.86164998       5.73571999       0.02073935       5.49937921       0.81993285
O        6.16698997       5.83581001       4.07477996       0.27685147      -1.45697351       0.62063689
O        7.37632002       8.86458002       8.86724001      -2.98705329       0.02839894       1.97948754
96
Lattice="9.27261672 0.0 0.0 0.0 9.27261672 0.0 0.0 0.0 9.27261672" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2659.2147642 stress="-0.7019944663269425 0.02335158560191618 0.023858285168905646 0.02335158560191618 -0.6734287790076834 0.01390135070057315 0.023858285168905646 0.01390135070057315 -0.6744376539962554" free_energy=-2659.2147642 pbc="T T T" config_type=wetmd 
Hf       5.11692005       8.79670004       6.42701004      -0.81108389       0.58575378       1.25168538
Hf       9.20059000       3.61350999       1.02304001      -2.30144978       4.35801512      -6.19718729
Hf       7.22909000       6.21449002       0.54041330      -2.06113790       3.23541069      -5.65527120
Hf       7.78271001       0.12332330       1.30315000       1.13074538      -1.71154906       2.89968352
Hf       7.88759999       4.97564997       3.66301000       6.49268649       1.29158228       7.06418474
Hf       7.09533000       1.95615002       8.44098002      -4.42508876      -7.58410758       1.70330979
Hf       1.35725999       5.99879003       5.87094003      -5.71605105       1.33667414      -3.76010062
Hf       4.95343000       0.52524329       3.73339000       4.23076464       0.40616658      -0.74507571
Hf       3.99074999       1.90350001       7.73458002      -1.33108027       2.20495374       2.27752918
Hf       3.16232004       7.25084996       8.02288997       7.11859011      -1.31624096      -3.74048405
Hf       1.63840999       0.47914327       0.06437329       3.47728783      -2.62308523      -1.69190049
Hf       6.50890005       3.37320002       2.05549999     -11.95211923      -0.89833150      -2.89493576
Hf       8.97929001       8.44163003       7.46872001      -0.54787961       0.85410456      -0.15835897
Hf       4.98258004       9.18879004       0.47460331      -9.18533704      -1.39948895       0.50485261
Hf       4.01943001       5.95226996       1.33556002       8.94878320      -2.27523557      -3.56580780
Hf       2.89415003       8.15515996       2.63710002      -2.26136723       1.45784217      -2.21836428
Hf       1.72939003       4.81019997       3.00062999       1.44360576       1.43999468      -0.05968021
Hf       5.11892998       4.71545997       7.69634003       2.30548053       3.59489567       1.86854153
Hf       2.10164998       9.22299005       5.48698999       0.69842051      -1.24322757      -2.34855420
Hf       6.56139001       2.81949999       5.51365999      -1.48989840       1.90560467       0.49990228
Hf       0.35093331       2.34639004       6.43823000       2.82022762      -2.45119180       0.74558388
Hf       3.54173002       2.92734998       4.86496998      -3.74282101       0.79558260       0.39417564
Hf       0.23099331       7.55056003       3.21720002      -4.39219685      -3.30548127       5.41617507
Hf       6.79289999       6.45086997       5.96216997       0.41909707       0.68732068      -0.83821134
Hf       0.94373800       6.59697998       0.41381324       3.41794372       1.34856881       0.25894479
Hf       7.77154003       9.19406004       5.04801004       2.76093328      -1.38295480      -2.99306666
Hf       6.16289996       7.25816002       3.02548997       2.10368614       0.18278237      -2.61457706
Hf       2.24566003       4.21712998       8.03963001       1.36589223      -3.34126605       1.48201813
Hf       8.36470004       4.60313001       7.40164004       1.70194886       7.46567610       5.09931950
Hf       0.82078329       1.76460001       3.25678000      -2.30869560       1.92424086       0.18231695
Hf       3.92124997       5.95457004       4.95841004       3.89644085       1.39694615      -0.69402845
Hf       3.23346002       2.65100004       1.34709998       4.12969957       4.57817792      -2.59738409
O        4.24937996       6.38298004       3.16566996      -1.57216712       2.03062135       0.13543369
O        7.10322999       3.33624002       3.83544998      -1.23134731      -3.77245624      -3.55212815
O        8.86816001       5.47727999       0.03404330       0.29178818      -6.53715140      -2.54072157
O        0.46083329       3.58489998       8.32694000       0.13347025      -4.99121943      -0.94620098
O        7.16676003       3.72086000       8.92463999       2.59021485       4.53659616       4.24120951
O        5.84768996       3.07728996       7.26966002      -4.09305052      -0.77635078       0.35172403
O        1.25278996       5.80853995       7.71833996       0.31229111      -1.15773024       2.21987088
O        4.88064997       1.93401999       0.26664327       2.77804891       1.92334394      -0.02809809
O        3.13584996       0.83968329       1.30257000       0.15592124      -3.64583160       4.04086698
O        2.46472996       2.96313004       3.08983998      -0.12782480      -0.03088089       2.59022286
O        0.39451331       5.48193002       4.07376003       1.79826028       3.94507468       5.60818471
O        4.48749000       4.26767001       2.22823001      -0.40943546      -2.56382780       0.17985659
O        3.15024004       8.06133999       0.58993324       0.02538507      -2.80584938       1.22993078
O        5.78520996       0.96411198       1.92981996       1.02642548       3.78738074       0.62081910
O        7.00781996       6.03706999       7.97625001      -3.50595891      -1.76089461      -5.97876373
O        5.76110996       7.24186998       1.09595996      -2.27913950       0.87558433      -0.47356628
O        5.52102996       5.04764998       0.25842328       0.35508819       1.78188831       1.85294512
O        7.66376997       2.22060996       1.23145997       3.95410639      -2.90928212       0.06844832
O        1.88413999       4.22306001       1.08057002      -0.52275357       1.21206416      -0.79821008
O        1.34701003       0.67272398       7.05589996      -1.76360308       1.09458733       2.62635223
O        1.70353000       1.93089002       5.16377996       1.64035268       0.12738976      -4.32946601
O        5.02054000       7.78344996       8.28178004       1.00739499      -1.29681270      -0.95200604
O        7.72397002       6.72982997       4.25019002       7.25147538       7.73598807       0.96495822
O        1.51938001       7.92600003       8.19136999      -6.69766496       3.62436877       1.79253693
O        3.68994000       8.57270004       4.47239001       1.32848212      -1.61070343       1.70686329
O        7.89638997       2.79265002       7.04987999       1.33964931       1.79893075      -5.11622728
O        1.07288330       2.22999997       1.15719002       0.11395702      -6.69386378       3.39577981
O        5.99011003       7.95823999       4.73677002      -1.90637042       4.35720112       2.86597345
O        2.52765004       2.08806004       8.83389000      -5.63512974       2.00067879       0.51224999
O        4.96968999       4.39567005       5.49647004      -0.45007923      -4.23607679      -0.39532561
O        2.11372998       0.47671329       3.37976003       1.10921904      -1.20028765       1.96039238
O        7.12693998       5.32555003       2.09595001      -3.48123946      -5.56391657      -0.26098027
O        2.51125003       4.55353004       5.09028000      -1.21690725       1.66025180      -4.56389955
O        0.22693329       4.32838998       5.80129999       1.67188712      -5.56679688       2.35229675
O        8.05537000       0.78594597       6.94347996       2.07759501       0.21004264      -1.83315209
O        9.08052000       0.68050696       9.00708004      -2.90515923       1.72697405       1.30461382
O        2.96556003       2.91637000       6.63807001      -4.52507311       5.35098738       1.73160374
O        3.91399998       3.74468998       8.87358997       0.45052296       0.49500260      -0.77492685
O        8.81720003       1.84292998       4.67296005      -4.47286877       0.21566710       3.20812944
O        8.01337998       7.50185997       1.99970999      -4.21871169       1.43774260      -1.28079528
O        4.64349000       8.42535001       2.34772001       2.77849166       2.26316425       0.76639439
O        8.39690004       7.68881002       9.01067003      -0.04099842      -0.90441685       4.07566073
O        7.25309996       4.57910002       5.87640002      -0.23664526       1.87005983      -2.40746206
O        3.93115998       1.07206999       5.88956000      -1.08048393       0.43084209      -4.83025548
O        4.93345001       6.95064000       6.23296997      -0.56569892      -6.08446469       2.27082093
O        0.96860196       8.16747000       1.66469999       1.52171316       4.45420958      -4.65355333
O        6.80366003       9.21612998       3.28323005       3.05913141      -0.57541272      -0.43770453
O        3.41372998       0.02863328       8.03291998      -0.81662356       0.89751652      -1.05621426
O        9.24894002       3.68751002       2.85740997       0.48155604      -3.93692572       3.12637722
O        0.11053330       5.76650997       2.10040996       1.07506737       0.38056774      -1.67329003
O        5.44940001       1.02928327       7.47258001      11.12156291      -5.02791585       1.54198801
O        6.97297996       8.19988002       6.70617997       2.92856316       1.13367797       1.23300320
O        8.93217000       6.48333999       6.66335004      -5.86972268      -0.28969926      -0.61452595
O        1.92364004       7.19781003       3.96672000       0.87350689      -2.46735468       3.60700444
O        6.32673003       1.02770998       5.32206000      -4.04572650      -1.71704933      -0.90415748
O        2.87048001       5.73745997       9.12792004      -0.32954206       1.18779124       0.56716629
O        2.74106998       7.27347004       6.01693998      -0.06602953       3.96551232       2.27397980
O        4.82887001       2.40045997       3.71356996       4.21285615       0.62648644      -2.60963831
O        3.48707999       5.35492002       6.94505000      -1.81302409       0.51151472       1.01693745
O        8.96813996       0.15201324       3.19338998       0.09822955       0.38651149      -0.29088455
O        2.34447997       6.39167998       1.95232998      -4.15004685      -2.01400486       0.58781671
O        0.27183325       8.13695002       5.60600004       2.00406545       3.05436012      -5.14706131
O        6.07779996       5.71345001       4.07648998      -4.67573205      -4.60665265       2.95238839
O        6.61955000       0.06999333       9.11107003       7.20245149       0.13511499      -2.00681986
96
Lattice="9.26976119 0.0 0.0 0.0 9.26976119 0.0 0.0 0.0 9.26976119" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2662.38978537 stress="-0.6838602121050249 0.00784368973860388 -0.03521441658649873 0.00784368973860388 -0.645697605500848 0.027862739457345104 -0.03521441658649873 0.027862739457345104 -0.6826892711390637" free_energy=-2662.38978537 pbc="T T T" config_type=wetmd 
Hf       4.89704001       8.84585001       6.41173002       1.07489173      -2.14176290      -5.88202407
Hf       8.82396002       3.30066004       0.84860604       9.24494193       2.92204658       7.49068299
Hf       6.99933999       6.17876998       0.24008885      -6.14638041      -1.75610991       1.19848664
Hf       8.31758003       9.16251997       1.51817998      -0.48821141       5.02104690      -4.96212577
Hf       8.10497000       4.89413996       3.74484002      -4.28537739       1.63648315      -4.89345939
Hf       7.29489002       1.61126998       8.40737000       1.30759628      -2.38664834      -0.80994977
Hf       1.19469999       6.18712000       5.96279001       3.48699518       2.07670317      -0.30798664
Hf       5.81424997       1.22783883       3.53971995      -1.52912292      -3.80072921      -5.33799073
Hf       4.33959003       1.95476998       7.80202002      -3.69974466       6.40160872       3.81202290
Hf       2.95748996       7.06854998       8.15592003       5.50968187      -0.46473225      -2.53458612
Hf       1.83313004       0.51807880       8.90436000      -3.00060983       2.38115041       2.03519155
Hf       5.90707004       3.27424002       1.83075003       1.93487395       2.44570845       0.77723819
Hf       8.93055996       8.30513000       7.68882001      -1.51003528       3.26656564      -1.17691619
Hf       4.96024995       9.10143002       0.42080878       6.13538191      -0.86513447       1.06759324
Hf       4.10451000       5.77335002       1.28750003       4.76290387      -1.52459520       0.08207707
Hf       3.01993997       8.37779001       2.42166004      -1.02892030       0.07120228       4.99368293
Hf       1.77762002       4.71279998       2.81772996      -3.22249250       2.26526812      -0.75668800
Hf       4.79202001       4.91192002       7.35688998       4.04425340       0.38350823       2.06548165
Hf       2.01760996       0.09924883       5.23970999       0.75266620      -5.12031159      -2.49476426
Hf       6.61412997       2.98381998       5.71827003      -0.07261265       1.14129916      -1.85044334
Hf       0.37155882       2.10628997       6.41526004       3.39329047       3.34750848       2.98834522
Hf       3.30471000       3.24386005       5.01238003      -1.61595618      -2.57047280       0.69778651
Hf       0.36069883       7.43276001       3.47596003      -0.42812939      -0.67857988      -3.23609695
Hf       6.90793996       6.54753999       5.72308002      -5.49589540      -5.00584933       3.75440912
Hf       0.75862400       6.43814003       0.59965881       2.56467012      -2.46321453       2.95685247
Hf       7.85230004       9.15215999       5.18898001       1.93718866      -2.06842630      -2.48678049
Hf       6.36492996       7.54366000       3.01882000      -5.55658014      -4.82173547      -3.79420803
Hf       1.97503998       3.94877004       8.26691995       0.77280279       4.38442516      -1.48634624
Hf       8.48646998       4.81793001       7.39448998       2.31429879      -7.01060674      -7.41493209
Hf       0.37343882       1.72420997       3.30145001       5.14880657       5.61252593      -3.51428446
Hf       3.89571002       6.44646001       4.87644000       4.37067581       5.16817769       0.65520594
Hf       3.03454003       2.12127000       1.72931001      -0.84146454       5.40670623       2.48753354
O        4.25904999       6.59405000       3.01240004       1.76982698       2.79974562       0.34181638
O        7.02068000       3.32964001       3.69972002      -6.75303197      -3.44432469      -0.18362354
O        8.47632998       5.06632003       9.07257001       2.36004762       0.75543323       9.90073113
O        0.25472877       3.05955003       8.29207002       1.94124328      -0.21075221       2.13834228
O        7.22860001       2.98284999       0.40756878      -8.08703605       0.30381303      -3.23968684
O        6.20524998       3.07557003       7.81313001      -7.40222314       1.33943529      -3.96396009
O        1.25604003       5.91527999       7.87075001      -4.27765534      -2.08223929       1.55868981
O        4.72143004       2.40692000       0.44629877      -1.54889034      -2.26206146      -0.73364652
O        3.23348004       0.44299883       0.94802098      -0.12221763      -1.45839080       0.45880759
O        2.02780003       3.06313001       3.54627998       2.65698400      -2.58441425      -0.51598432
O        0.48494885       5.32705997       4.56247004       3.32160797       2.78173366      -2.63720930
O        3.63095999       3.99391999       1.93128003      -1.51383946       3.08229112      -0.37599409
O        3.42926000       7.51567997       0.79723877       1.42223808       5.98415760      -3.06530365
O        6.01733996       1.27013999       1.44162000       2.10556466      -4.49492340       0.99135704
O        6.61491002       5.55537001       7.54624997       3.35375557      -0.18908682       1.28902509
O        5.83559999       7.42031999       1.03462002      -2.53814081       2.03973760       2.09017291
O        5.69299000       4.77155998       0.80323880      -3.43177665       1.41737028      -4.56827288
O        8.05940995       1.93307002       2.10718997       0.62462909      -3.15624940       0.50650518
O        1.18521999       4.45772999       0.98058102       0.27264847       0.08622991      -2.43491343
O        1.37505997       0.45501883       7.01613004       0.42492927       1.09471768       2.73239421
O        1.56823002       1.86043996       5.11116000       2.73523952       1.65551058      -4.19767617
O        4.76450996       6.43828000       8.61649998       1.28412832       0.50899898       0.33859912
O        8.05475996       7.03441000       4.36032000       0.13997172       2.03425867      -1.16807729
O        1.38568997       7.95122999       8.48577002      -1.67836533       0.84753715       3.63656006
O        3.83740999       8.94163000       4.78112999       1.96775916       1.39909282      -0.19323517
O        8.08387999       2.89382997       7.01303996      -5.44496710       1.38630230      -2.40130329
O        1.02445999       2.16513998       1.41950996       3.80330479      -2.82992512       0.07963480
O        5.97874003       8.19608999       4.60538996      -1.19831761       2.34817119       8.79567000
O        2.57202001       2.27548999       8.92750001      -0.22849346      -3.50019131       2.83734407
O        5.25676004       4.58496998       5.47868999      -2.70304234      -3.18463114       0.44640458
O        2.45975004       0.89013883       3.17740003       0.00635580      -1.16725093       0.43288139
O        7.29606996       5.07235001       1.98041004       0.71221038      -0.48802993      -0.78867152
O        2.97014003       5.01109997       4.34390001      -1.20736500      -1.18892637       0.87499028
O        1.01823877       4.14665998       6.19399000      -0.12102657      -0.19602282       2.94247784
O        8.38425001       0.70148797       6.77985003      -2.58094661       1.29583738       3.24686862
O        9.21294998       0.86333884       9.07258002      -1.14888489      -1.08713476      -0.12213659
O        2.55615000       2.58741004       6.86279002       2.12059549       1.04302658      -1.66745567
O        3.86468997       3.89101999       8.53397000       0.96126647       1.07372693      -0.75657474
O        8.49224004       2.07171997       4.70000002      -2.89142686      -0.85117508       5.47238165
O        7.86951000       7.45085004       2.01603003       4.22227733      -1.92554627      -0.98343518
O        4.82656999       9.00000002       2.65627000       1.63450717       0.08548025      -1.32396928
O        8.46021997       7.31541002       9.21772001       3.05232418       0.55412093      -0.38831334
O        7.76698004       4.59737004       5.53144003      -2.15839822       0.30864047       3.60529828
O        4.62612002       2.00025002       5.88972001      -0.32932932       1.28981247      -1.69241543
O        5.07483004       6.97216995       6.46430004      -1.46807206      -1.10148043      -0.71648498
O        0.96741796       8.70689999       1.79474998      -0.56948932      -1.26259411      -1.86292413
O        7.43337997       0.02640881       3.29958002      -0.09867700       0.47573400      -2.25862231
O        3.73122998       9.21617001       8.03371001      -2.69553131      -1.21679682      -0.41305613
O        9.26098004       3.68709998       3.04614003       2.17167584      -1.96417975      -3.01494395
O        0.11870884       5.86115997       2.48942996      -0.53337653       0.43197969      -4.48215568
O        5.70944003       0.60239098       7.71068997       3.68599916       1.61415672       2.57366309
O        7.18596003       7.99372999       6.88569995      -3.26671652       4.40325326      -0.66819625
O        8.64416002       6.49814996       6.63230000       2.64053432       0.23409393       0.56779411
O        2.03389999       7.62621001       4.06896001       5.18058348      -0.40985709       5.21719967
O        6.33975004       0.99737801       5.22020001       0.56109324       1.80262046       6.82702257
O        2.68437999       5.65846997       0.13939885      -3.45413463      -2.21474763      -2.40368649
O        2.71337998       7.74113002       6.30019996      -0.00862782      -0.67473213       0.03453538
O        4.60186996       2.59159997       3.19713999      -2.66238549      -0.02393807       3.21430321
O        3.11365003       5.59324997       6.73211002      -0.76649262      -2.60257502      -1.93410697
O        0.33580878       0.04297878       4.00064001      -1.34868876      -1.94964934       0.43186367
O        2.19575002       6.63316997       2.26227002      -2.96416422      -3.86581816      -2.23091202
O        0.27387880       8.24957002       5.76231002       3.42957385      -3.38633706       0.73222561
O        6.13526004       5.92221998       4.10626996      -1.47655776      -1.25298457      -2.98328469
O        7.24187996       9.02438996       9.05099001      -1.71897295       0.49692109       1.93166486
96
Lattice="9.26193669 0.0 0.0 0.0 9.26193669 0.0 0.0 0.0 9.26193669" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2659.42563232 stress="-0.6792403711999042 -0.009221887392553819 -0.05213076906483343 -0.009221887392553819 -0.6299250156053707 -0.041231904948790525 -0.05213076906483343 -0.041231904948790525 -0.7107316040983139" free_energy=-2659.42563232 pbc="T T T" config_type=wetmd 
Hf       5.13572000       8.60503003       6.46651998      -5.19560115      -0.01348786       0.98991014
Hf       9.16948997       3.09866002       1.04181996      -2.93235727       1.68634781      -4.09120439
Hf       6.93026997       6.20420999       0.12963331       0.31255994       6.39272108       5.99399540
Hf       8.35342999       0.13221331       1.38897004      -0.81037623      -1.37370705       4.80974299
Hf       7.55936998       4.78203998       3.48541997       3.62323983       2.17170262       4.65052969
Hf       6.83167999       1.75466001       8.63422996      -3.09239248     -11.19248635      -7.38686300
Hf       1.27980997       6.15607996       5.87570002      -1.54961814       0.30234734      -0.26006852
Hf       5.00315001       0.59920331       4.01119001      -0.89845862       4.03595023      -0.17513267
Hf       4.00781997       1.86001000       7.47977002      -2.04959930      -2.06417761       5.19687221
Hf       3.12696996       7.18368999       8.07883996      -1.83794917       1.51299714       2.28482360
Hf       1.64097002       0.46311332       9.25391002       2.14393253      -2.30050010      -3.09305701
Hf       6.07299002       3.25852003       1.65798003      -6.58649209      -3.23621837       5.47436895
Hf       8.38350998       8.60829996       7.82282002       7.58679613      -4.05984385      -3.97944285
Hf       5.24416996       8.81843997       0.52210334      -4.30591517       4.36637770       0.71296357
Hf       4.19990003       5.84419999       1.11518997      -1.56307710       4.09027343       2.07646318
Hf       2.90214997       8.31195003       2.68589996      -1.64845928       1.78252770      -4.18050518
Hf       1.61128996       4.92413004       2.97896004      -2.42454757      -2.70671766       2.49531641
Hf       5.23256003       4.95942996       7.56788003      -7.34180076      -6.19405342      -2.16457543
Hf       2.25690001       0.10437332       5.56830996      -6.10796609      -4.21115068       3.40579051
Hf       6.83579997       2.95916997       5.65578997      -5.00722871      -2.90000875       0.14363040
Hf       0.29351327       2.29008998       6.59480003       4.59319435      -3.94584504      -2.84434029
Hf       3.46371999       3.01579004       4.65699003       2.15919632       1.10405908      -3.20289658
Hf       0.34248326       7.53035001       2.99756996      -0.95476701      -1.64253164       7.30787750
Hf       7.09460998       6.53278997       5.88645998       3.57525410      -2.02317088      -5.24639049
Hf       0.82521596       6.43170001       0.51606335       1.77907332      -0.82572785       0.36226298
Hf       7.86041997       0.14023332       4.93956996       3.22649531      -4.74213633       1.09402882
Hf       6.31582003       7.61021004       3.06238999      -0.19235386      -1.10237577      -1.63947340
Hf       2.29766004       4.06392998       8.02868000      -0.31097567       2.30994740      -0.11148961
Hf       8.83020003       4.70108000       7.82207999      -5.30074610       3.97889424      -5.69142193
Hf       0.59566330       2.00041004       3.35146004       3.53032161      -0.45191572       6.76820213
Hf       4.08847004       6.25097999       4.82449003       0.74876354      -0.77773636       0.67262244
Hf       3.23325003       2.55971996       1.35202001       0.07915678       0.65602273      -5.76117839
O        4.01126003       6.80489002       2.95385001       4.55763771      -4.34026759       2.00716260
O        6.30304004       3.22259001       3.81771001       0.39796300       0.44911795      -2.85300675
O        8.42331000       5.06613998       0.42602334       3.25185877      -2.29441472      -0.95035438
O        0.44099332       3.22686004       8.32475003       3.63343981      -3.80348747       4.91040343
O        7.18491997       3.11174000       0.25950335       4.64064221       9.47315059       0.23557518
O        5.69295997       2.64192002       7.39563996       2.90304828       4.46076630      -3.64442846
O        1.00995001       5.69284003       8.02268002       5.52070621       2.33665351      -0.44559760
O        4.71718003       1.79317003       0.10671335       3.82797962      -0.70587154       5.05461170
O        2.97316003       0.70454802       1.42005995      -0.43870712      -1.16578400      -0.56282834
O        2.21013001       2.98174001       2.86731999       0.62509379       0.30686228       4.47720632
O        0.09758330       5.43532003       4.51406001       1.64697606       1.96444227      -0.79339432
O        3.94454001       4.28216001       1.92529999       1.40158408      -2.52786096       5.21477877
O        3.39213004       7.92319997       0.60471333      -0.79395775      -0.40750848       2.30655650
O        6.68614004       0.78927798       1.32614003      -7.59497769       1.76682910      -3.35751863
O        7.07854996       5.30949996       7.72190002      -3.14247710       2.20391406      -1.71975036
O        5.57571997       7.14612996       1.39667004       2.83985875      -2.45856474      -2.55935538
O        5.50107997       4.73576003       0.20197329       3.20631660       1.38446759       0.16839002
O        7.82926003       2.29669004       2.11489998       1.31120198       0.22780144       4.22655600
O        1.50448001       4.14126002       1.13571998       1.51767707       1.04222029      -2.85134579
O        1.16683999       0.68746327       7.32074998      -1.66772229       2.51198816      -2.01976889
O        1.71939000       2.59807003       5.18139996      -3.95937888      -5.37500966      -2.68405713
O        5.02178002       6.96707996       8.46706997       1.91154124      -0.85116626       1.04664796
O        7.90775004       7.29638997       4.10184001       4.02376950       0.17645627       3.38570630
O        1.10360005       7.93753004       8.27287003       3.14786930       0.89027528       1.32247474
O        3.81158000       8.34750003       4.93069999       3.03620097      -0.77727574      -3.28567877
O        8.01209002       3.11679998       7.16116996      -4.93707659      -1.05883413      -0.30829462
O        0.72383304       1.37704002       1.68041003       2.47036351      -0.28591318      -5.66564126
O        6.02258999       8.14324997       4.84150004      -2.05312396      -0.31948618       0.50830308
O        2.35134000       2.19387003       8.61951996      -0.47813885      -1.63231760       2.86002930
O        5.07478998       4.25875000       5.62019996      -1.18070405      -1.82109855      -0.88771174
O        2.44264000       0.64772335       3.75255997      -1.21199678       1.43315883      -1.24998226
O        6.70267001       5.07265001       1.89131998      -0.87583371       1.68216314       0.52835663
O        2.78742004       4.84614999       4.50418003       0.22936668       0.49915567       0.01679477
O        1.02036330       4.25143002       6.27409000      -2.44201350      -0.65672463       2.02075385
O        7.86617997       0.81896332       6.92143001       0.51245968       6.57745281      -1.04317602
O        8.67938004       1.27406330       9.16899001       2.79662528      -1.62804411      -3.28138818
O        3.18368997       3.17509998       6.47666995       0.01547423       1.14250605       2.43452414
O        3.98425000       3.64071005       8.79238003      -1.21508447       1.44182553      -2.42582087
O        8.65063998       1.99588002       4.71630996      -5.75546198       2.21939721       6.20877630
O        7.90617004       7.56134999       1.93982002      -2.89144790       2.29902802      -0.36241724
O        4.69622999       8.83253997       2.52207000       2.24958678       0.32429320      -1.83487127
O        8.57785996       7.41458998       9.24236001       1.92220194      -5.08728072       1.58768711
O        7.35454002       4.72961001       5.52821003       3.93775493      -2.70293338      -0.24415824
O        3.87152001       1.11917001       5.58891999       3.69103927       4.11232650       1.61265583
O        5.21836000       6.48784003       6.45502999      -1.34713515       2.37396225      -3.02899762
O        1.05805003       8.37393999       1.33784998      -0.95798483      -0.64993671       2.32280563
O        6.75529003       0.33765335       3.40855997       2.28217897       0.43125947      -3.55778633
O        3.24923002       0.01061335       7.83819002      -0.68997592      -1.18523430      -1.10013119
O        9.18644996       3.87187002       2.99880004       1.61092880      -4.08479521      -1.15425473
O        9.10820003       5.89402004       2.26056996       1.13004059      -1.50473096      -0.09113941
O        5.31945997       0.30330333       8.03234004       4.30075664       1.91180319      -1.93941874
O        6.83480997       8.06536004       6.73760001       4.87482292       4.27420033       6.45390872
O        8.85129002       6.76037002       6.78618999      -0.89943066      -0.41046476      -1.09828445
O        2.02866996       7.29899999       4.13055998      -2.68782869      -0.94294485       3.82905892
O        6.28524999       0.89256330       5.53606999      -6.29840984       5.59890106       2.32505218
O        2.77623996       5.70427000       9.17387003      -0.84387665      -1.69747868       1.07644470
O        2.69349002       7.47851003       6.41126003      -2.49793494       2.21446275      -6.78723631
O        4.53914004       1.96047997       2.68415001       1.41440571       2.27386786       2.11395204
O        3.14486004       5.37020000       6.75298001       1.54211404       2.07646445       1.60284980
O        9.14528000       0.12449330       3.48763996       0.69696687       0.58393885      -5.20677089
O        2.09231003       6.45955000       2.13507998       0.12909018       2.00462321      -4.39374360
O        0.34057327       8.71180997       5.53578000       0.95836910      -1.05981543       1.31104132
O        6.11236001       6.05271999       4.24320005      -3.91819715      -3.12075400      -3.18250121
O        6.99492996       8.43800999       9.14606004      -2.63433665       1.25988583      -1.20961400
96
Lattice="9.21953646 0.0 0.0 0.0 9.21953646 0.0 0.0 0.0 9.21953646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2657.66476025 stress="-0.6972733335992517 0.040340463661071045 -0.01067209134624766 0.040340463661071045 -0.7066726951081472 0.00034241377191365394 -0.01067209134624766 0.00034241377191365394 -0.6388994714071414" free_energy=-2657.66476025 pbc="T T T" config_type=wetmd 
Hf       4.97658998       8.80003003       6.45280999       0.21087748       1.26816419      -2.17262892
Hf       8.85206003       3.33213999       1.09036351      -0.48236091       0.73125122       3.84135618
Hf       7.16195000       7.02402002       0.03079353      -0.03072181      -3.65089648      -1.39111847
Hf       8.21818997       0.48555353       1.38415003       3.35211596      -0.78140651       6.25464951
Hf       7.83840998       5.16191004       3.39018001      -1.63817394      -3.16233034       3.31364372
Hf       7.15058001       1.65340005       8.22463000       0.19171509       2.01823869      -0.30272224
Hf       1.28846000       6.13049002       6.20547002       6.86566333      -2.29403335      -4.55364993
Hf       5.45911001       1.02606351       3.56662995      -0.57545710      -1.07797007      -0.96320289
Hf       3.89471002       1.89681001       7.96747998      -2.76329773       2.01287778      -2.81673173
Hf       3.52991997       6.92295998       7.91630003      -0.36125270       2.84538108       8.09117812
Hf       1.47690004       0.16313352       9.19217997       1.27749001      -1.55549441       2.15125169
Hf       5.84325997       3.29203998       1.40908998       0.99511890       3.81976106      -0.92375378
Hf       8.95259999       8.23017002       7.20181002       4.29622130      -3.56392475       7.28143558
Hf       5.00854997       9.05878997       0.27545357      -2.86040315      -4.07849740       6.44201202
Hf       4.22040996       5.74688004       1.42417997      -1.22935658      -3.21411584      -0.95192284
Hf       3.01031003       8.20314996       2.55055000      -1.11591359       4.14377109      -1.84012541
Hf       1.74835998       4.88841000       3.23270000      -5.46174889       3.46750485      -0.26225817
Hf       5.11358999       4.59887996       7.46053999      -0.53683845       0.30471452       1.44629336
Hf       2.21792001       9.16213000       5.42062997       1.63202421       0.31648179      -3.41282224
Hf       6.84402996       2.92341000       5.30833002      -1.59469766       3.36553737       2.96375299
Hf       0.46460351       2.13056997       6.83080002       0.10944292       2.16819623      -0.25268550
Hf       3.22096999       2.96940000       4.89522997       4.41179749       2.28320397       5.88584361
Hf       0.33063351       7.62653000       3.54220003      -0.13571558      -2.17820237      -1.77330541
Hf       6.83179001       6.44032001       5.86822998       0.93426185       0.56982328      -1.47507699
Hf       0.96098603       6.38073000       0.70601357       2.38461522       0.62233836      -3.69916631
Hf       7.69330996       0.09945354       5.07086002      -0.78105532      -2.05339060      -2.93114093
Hf       6.14001998       7.58213996       2.83796998       6.50014727      -4.43181804       0.27321323
Hf       2.03125002       3.99266999       8.52685996       7.20894939      -1.95336774       3.83291298
Hf       8.59113995       4.70926999       7.54538001      -4.84807855      -2.54692434      -2.69604299
Hf       0.68322352       1.82887004       3.57594003      -3.16770571       1.97127525      -2.85845916
Hf       4.28807002       6.25163003       4.94465001      -4.31348482      -3.81891529      -2.73013606
Hf       3.04560002       2.48214003       1.59115997      -1.43262467      -1.23456431       0.52780524
O        4.31620003       6.86774998       3.04154001       0.36946012      -3.99254381       2.57675401
O        6.38835004       2.91661004       3.50917002      -1.42141988      -0.04124163      -3.01278268
O        8.63817997       5.48971002       0.09806351      -2.00209215      -0.33147776       3.05858741
O        0.30319358       3.19483002       8.58440997       0.54097283       2.91412530      -2.12826873
O        7.26665001       3.43458001       9.12579996      -0.76918277       3.65135738       0.26627525
O        5.55001003       2.87129998       6.98948004      -0.10365957      -2.99484042       3.88573553
O        1.08389001       5.26767998       7.83348001      -1.54144155       1.72852671      -0.76491162
O        4.71646998       1.65680998       0.61210356      -1.85890134       5.11187193       1.13885510
O        2.87591003       0.63239354       1.19216000       1.21633904      -3.94273074       2.23687867
O        2.29754997       3.10854004       3.38296001      -4.42469216      -1.66925422      -3.78307302
O        0.45446350       5.86848001       4.59998003      -1.47026181      -0.69601768      -2.69700760
O        4.29877999       3.88848001       2.41556004      -0.82068821       2.97323466       0.74068521
O        3.45125004       7.66525998       0.62849350       0.20400923      -0.41010645       0.50085123
O        6.78994004       1.78405000       0.91296902       0.78421415      -4.39025087       3.54490902
O        6.91369997       5.52712004       7.74911001      -2.10662845       2.18336482      -1.50941597
O        5.57397003       7.02316998       1.01866999       1.51465449       3.58221334       2.60489689
O        5.46482999       5.20444004       0.03296353      -0.52333115      -0.61969861      -0.58733704
O        8.28441999       2.12426998       2.53305999      -3.78659930       0.58172143      -1.00132826
O        1.85989000       4.06936999       1.37220999      -3.84417448       0.23389170      -1.89382173
O        1.33760999       0.33747403       7.27432997       1.18571701      -0.25899658      -2.49740814
O        1.57185998       1.78267002       5.24055001      -0.19685850       0.01109381       1.13480749
O        5.41303002       7.81846996       8.19155003      -1.73621518      -1.64601779       1.03272911
O        7.72089002       7.00418999       4.19448998       1.42335689       1.76228664      -0.71143688
O        1.39060002       7.18814999       7.93537996       4.50989386       4.33930648       0.16508690
O        3.97051000       8.93914998       4.32344999      -1.16426669      -0.90233816       3.55940752
O        7.78354000       3.09563998       7.14043999       0.84622427      -5.36488685      -4.05388777
O        0.83288997       1.70068004       1.47706000       3.23621894      -0.68277413       0.93515718
O        5.93338002       8.17625998       4.68788997      -0.55544410      -0.97667061       4.92794714
O        2.07496999       1.92414003       8.77265004       2.60587321       1.07957076       0.66984793
O        5.01879001       4.07633000       5.42945002      -3.94543690       1.49632528      -1.80194949
O        1.82685004       0.33679354       3.40217002       1.25815835      -0.74734545       1.08216178
O        6.77727996       5.03349997       1.75955997       1.99489716      -0.20862110       2.14026601
O        2.72058001       4.92120998       4.78940998       2.87265053       2.34423702       2.21749071
O        0.45688197       3.88398004       5.76747003       0.25752745       1.80363620       2.21119785
O        8.41542997       0.56093402       6.87288001      -8.76520437      12.39644606      -2.12483311
O        8.86814000       1.29254997       8.93704000       1.96132094      -2.27479833      -0.76509719
O        2.24121003       3.13474999       6.93672004       5.00501673      -1.60421950      -3.96491606
O        3.94695999       3.69324996       0.01592352       0.32417324      -3.33412462      -2.55310695
O        8.49510004       1.87712003       5.07266004      -1.13765906       0.48859660      -0.84740375
O        7.91493997       7.78068001       1.82037000      -1.15035181      -3.51031710      -0.05361010
O        4.87811003       8.79204001       2.30764998      -0.17618808       6.08550776      -2.88520085
O        8.98580001       7.94572999       8.98332004       0.22408753       0.19016658       6.85790092
O        7.42376999       4.71681000       5.61365000       2.44555318      -1.45959350      -1.92683445
O        3.59369999       1.40886355       5.88509002       3.29202051      -4.11752754       5.38552442
O        5.12196004       6.57893998       6.76590001      -0.38131150      -2.64664784      -5.59083015
O        1.11146352       7.91843002       1.77547998      -0.29509397       6.17967508      -2.39127204
O        7.07891000       0.13972355       3.02050002      -6.58672953       1.63499479       0.18668838
O        3.39291997       8.97611995       8.14131001       0.97615647       4.32629351      -2.25701672
O        0.07281350       3.82841003       3.24228002      -0.77523124       0.37882067      -0.59621737
O        9.17895999       6.00892997       2.41707997       2.43989801      -1.15295489      -2.86222814
O        5.52274998       0.87186354       7.87220004      -2.00729759      -3.23523495      -3.29815415
O        6.93453003       8.00818000       6.98222998       2.15792679       3.99427175      -2.25949564
O        8.66632998       6.59112000       6.60938003      -0.94131186      -7.55382938      -1.71664959
O        2.17094002       7.42142002       4.08604997       0.34608387      -2.81139943       4.46500489
O        5.87428002       1.17522999       5.41086002       2.53566407      -0.98574564       2.33455886
O        2.86407002       5.65018001       9.17440996      -1.39838975       0.43766846       1.49118878
O        3.14368999       7.57259000       6.20382996      -0.82764813       1.08292211      -3.06715218
O        3.83054997       1.74246003       3.37318002      -1.24792705       1.83319492      -2.21093699
O        3.20659996       5.30854004       6.96900999       1.39764711      -2.62737594      -1.58366401
O        8.84966000       0.10575352       3.48338999       2.91461682       2.33613611       0.83047225
O        2.39502002       6.24091997       2.05755004       0.76104777      -1.05263249       1.92702998
O        0.26367358       8.42277997       5.43572004       3.86887400      -0.82993905      -4.23253219
O        5.91939002       5.53538000       4.09479996      -0.33628959       3.39954261      -1.04080095
O        7.03707000       9.02267004       0.14837350      -4.21388012      -1.80151631      -3.73671317
96
Lattice="9.17283036 0.0 0.0 0.0 9.17283036 0.0 0.0 0.0 9.17283036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2648.51631891 stress="-0.8290189096859902 -0.015574563956338565 -0.02736298176546205 -0.015574563956338565 -0.7299680272054062 0.034402402122481406 -0.02736298176546205 0.034402402122481406 -0.8069668175063163" free_energy=-2648.51631891 pbc="T T T" config_type=wetmd 
Hf       5.08575003       9.13204997       6.08222000       1.13270771      -3.89110001       2.08325916
Hf       9.17054999       3.12001001       0.91326965       1.50147079       2.60654590       3.28940880
Hf       7.02709996       6.33699995       0.33535960       2.28057858       3.27953203       0.34753419
Hf       8.15928003       0.13979962       1.33351003       2.11888857       4.52222420       5.45379485
Hf       7.78389002       5.01655002       3.69255001       1.51422449      -2.43119769       0.78456150
Hf       7.03699001       1.41751004       8.38524995       0.19224958       2.96622391      -6.14693243
Hf       1.51347004       5.80931995       5.83876997      -2.28274282       1.92132541       2.69116544
Hf       5.24313003       1.08522004       3.36860004      -1.70867131       9.89467949       1.66911484
Hf       3.88155004       1.88077998       7.91162003       1.20829862       3.75471010       3.87971665
Hf       3.32771004       7.24105999       7.78751998      -6.80050649      -1.08190641      -0.64181763
Hf       1.98399001       0.36292964       0.14379962      -4.81506271      -1.35447601       5.40492474
Hf       6.18644996       3.37798999       1.41694004      -2.88386796      -2.42326239       2.96447240
Hf       8.96202001       8.48078003       7.27547003       2.58868910      -1.33480832       5.05969818
Hf       4.99790000       8.83075002       0.46959966      -0.90230195       2.21257977      -4.92882491
Hf       4.12503998       5.71559995       1.32317995      -0.22129681      -0.08907009      -1.54778314
Hf       3.07217003       8.24919000       2.72972002      -0.11146531       2.78810888      -2.18709133
Hf       1.49591004       5.00504004       3.18556997       2.97343915     -11.11535393      -1.21575005
Hf       5.09673000       4.77060002       7.59971004      -1.46178914      -3.25210844       0.51404087
Hf       2.25073995       8.96228996       5.47663002       2.78299396       7.35572563       0.27427077
Hf       6.56467997       3.16658001       5.31854996      -4.07345867      -3.34321911       0.91814876
Hf       0.31145960       2.24708999       6.76133004      -0.22164975      -3.85319182      -4.72554165
Hf       3.00616996       2.97086997       5.21057996       2.89188263       1.08161364      -2.81984965
Hf       0.55391962       7.43512002       3.55608004      -6.13851785      10.93053855      -0.20680869
Hf       6.83375999       6.82429996       6.13567999       4.76835991      -5.89667964      -2.45998073
Hf       1.13359003       6.43770002       0.72003966      -2.70964929      -1.14345525      -1.38040114
Hf       7.57765003       0.25771966       4.89639997       1.75094525      -1.65312169      -1.76428325
Hf       6.30473003       7.38651998       3.02696999       1.86400176       2.05155135      -4.03563923
Hf       2.18854000       4.20752995       8.17806002      -1.03748280      -3.02737319       2.27172767
Hf       8.46658003       4.72740002       7.46403003       1.18894970      -6.42982229      -2.03270392
Hf       0.45063960       1.77255003       3.55424997      -2.30129626      -0.52714769      -0.77224716
Hf       4.25260001       6.10361004       4.73319001      -0.71429620      -0.22664417       0.49265868
Hf       3.04290999       2.76540004       1.88855001      -0.06962025      -1.57627800      -2.41143406
O        4.41001000       6.81889001       3.01852998      -0.41331583       0.32639484      -1.13778830
O        6.15015004       3.27206004       3.42784002       1.86142356      -0.40362933      -0.54253123
O        8.72050002       5.08944999       0.16662960      -1.24346690       3.28134712       4.05703617
O        0.54272968       3.09770004       8.32350002      -1.48749916       3.55121301      -0.66747171
O        7.45660004       3.12917000       0.12361967       0.13269129       2.09449590      -2.12336965
O        5.58235001       2.60765001       7.92815002      -0.87191063       5.46307480      -2.93744702
O        0.95516967       5.52189996       7.77529003       3.56824775       2.71436451       1.18191812
O        4.66473996       2.18398000       0.82856966      -1.03997295       0.27505322       2.68637329
O        3.21694004       0.63721965       1.59907998      -0.00659664       2.01554842      -1.98587697
O        1.88400001       2.96917997       3.65248997       0.42592310       7.80678117      -3.81822017
O        0.26352964       5.75299997       4.41688999       1.30408402      -2.59507621       7.87044259
O        4.37888998       4.19873000       2.36172001      -1.10804840      -0.19243679       0.80266765
O        3.13704001       7.71418999       0.60480965       2.06054433       2.64907890       2.38309387
O        6.38322001       1.15665997       0.95736968       1.45402548      -2.49728759       1.07741685
O        6.87479997       5.45885995       7.88115000      -2.80834494       2.32883785      -3.18373064
O        5.43184001       7.11559998       1.12422998       3.03759806      -0.37350480       3.00333611
O        5.61899996       4.89566000       0.30316966       1.85314816       0.57931844       2.52313834
O        8.17490998       2.16319996       2.12015004      -4.25268028      -4.27198618       0.92840294
O        1.56690004       4.34844004       1.14803999       2.07837685       0.49350707       2.18113892
O        1.31667999       0.74775959       7.63734002      -0.39653444       0.15207704      -6.66508836
O        1.46434000       1.85799999       5.25565002      -0.46681215      -5.23632746       2.51121748
O        5.02566001       7.10044004       8.26906000       5.10858626      -0.45217446      -0.75949317
O        7.82196002       7.13287003       4.51783002       4.01111428      -0.12556541      -3.54135526
O        1.67097002       7.56224004       6.54780003       0.11756691      -1.76004621       2.28747599
O        4.03218002       9.03481999       4.41114000      -0.86204931       0.19942783      -5.26459631
O        7.51567004       2.98208999       7.06561998       2.44854057       0.64379422       1.64620675
O        1.21951000       1.78713997       1.64607000      -1.10637558      -2.73107068       1.57090771
O        6.10062997       8.19030997       4.72098996      -4.77146376       0.46947850       1.33665962
O        2.37780998       2.44595998       0.00513963       1.09173592      -4.88643183       0.07023219
O        4.87553004       4.09431998       5.81084998      -2.18125229      -4.66653729      -2.48073177
O        1.80648996       0.29532964       3.65297998      -0.29260095      -2.22814885      -1.49350566
O        7.08461003       5.46466003       2.02557999      -2.52604639      -2.18518387       0.05325161
O        3.06074004       4.80592000       4.37526002      -3.85797235      -1.57269926      -0.70520786
O        0.96316966       3.98776004       5.94836997      -2.48487094       0.84240151      -0.30256386
O        8.00231997       0.95006967       6.49647998       2.91626387       1.45835293       8.81642430
O        8.73547999       0.87826961       8.89261002       6.01045661       1.22403109      -0.23209500
O        2.45734998       2.82033997       7.00622003       2.09873175      -1.78553751      -1.49578492
O        3.89837998       3.87243004       8.89218000       1.04196374       1.36353564      -1.29203675
O        8.24872998       2.29864002       5.08143000       2.75417890       0.37272125      -7.18754804
O        7.82741996       7.64467003       1.78434996      -1.17045955      -6.90241840       2.15204601
O        4.93847997       8.95382995       2.31117001       0.59328590      -9.46375441      -1.87663750
O        1.23379999       7.70865997       8.55589001      -1.98709399       2.76613306       0.46635735
O        7.26196001       4.69361997       5.72714002       5.36652624       9.35653604      -0.43011121
O        3.80537995       1.25041996       6.07177004      -3.34826087       3.37213619      -0.78496075
O        5.21697003       6.12554998       6.23450000      -0.20840996       0.80251185       4.38558849
O        0.99416401       8.29422998       1.67915998       0.11573425      -0.31030730      -0.01254900
O        6.94030003       0.49344966       2.97403001      -0.69466136      -0.90708321      -0.22930842
O        3.48350002       0.02135967       8.03638997      -0.45820925      -2.22733845       1.11137372
O        9.12533996       3.66660998       3.05216996      -1.02570564       4.17065156      -0.12181745
O        0.00128961       5.97594001       2.57132001      -1.10414416       0.87753083     -10.00212289
O        5.56861003       0.44644963       7.82546000      -2.81367114      -0.67671083       2.21217619
O        7.03076001       8.45984002       6.77701998      -1.75525412       0.81327848      -0.45413021
O        8.69867997       6.52411001       6.83241003      -1.91016249       3.69216638      -2.75673019
O        2.27726998       7.23843995       4.28999003       1.09794981      -3.23269396       1.99358218
O        5.88855000       1.45546996       5.10222003      -0.23332883      -3.94414041       2.54951583
O        2.83264000       5.77482002       9.02424995       0.93384074       2.20327337       0.48223320
O        3.78561003       7.71947996       5.87797997       0.34756829      -1.77279270       3.56779273
O        3.53642000       1.90121999       3.53892996       3.15238876       1.26512851       1.36367553
O        3.13349004       5.36743004       6.62269996       2.86143425      -0.41384501       3.26797030
O        8.69302997       9.07272002       3.48333004       5.55446512       0.28591219      -3.26731219
O        2.44108004       6.32120003       2.19750002      -1.49910016       0.48168418       0.65546943
O        0.37561961       8.78086000       5.52524996      -4.45442220       0.19540506      -4.17980431
O        6.06967001       5.82165998       4.06970001      -2.10097536      -1.99156695       1.77132485
O        7.34854997       8.31986996       8.91099999      -0.76072605      -1.49603033       0.14407189
96
Lattice="9.25441869 0.0 0.0 0.0 9.25441869 0.0 0.0 0.0 9.25441869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2660.71472264 stress="-0.6925695132824647 -0.017827061922635192 0.0419906944818652 -0.017827061922635192 -0.6490769990768799 0.026923311362801784 0.0419906944818652 0.026923311362801784 -0.709134729854373" free_energy=-2660.71472264 pbc="T T T" config_type=wetmd 
Hf       5.01717000       8.81496003       6.15742997       0.02179732      -0.20144848      -1.09348727
Hf       9.15945003       2.96260003       0.85498132      -3.66084355       0.24897801       3.12871593
Hf       6.85411002       6.72588995       0.09013128       0.69539153      -1.39962879       0.97806456
Hf       8.35136002       0.26639131       1.48012998      -5.80485534       1.13280725      -2.81412939
Hf       8.15938997       4.92588997       3.73212003      -0.80533202       3.15282394      -2.98435788
Hf       6.99979002       1.74472001       8.03901997      -1.22405504      -0.53022232       4.04406920
Hf       1.44819002       5.72569996       6.11758998       1.58150451       2.17844552       3.27969007
Hf       5.19164004       1.32484000       3.49383003       2.74340850      -5.75429879       6.00402410
Hf       4.15893002       1.91433999       7.79733999      -0.35875485       2.81419117      10.54979764
Hf       3.13369998       7.51681996       7.94293004      -1.80244261      -2.10195819      -0.00198117
Hf       1.57586000       0.27183134       0.29786133       5.11159198       6.84605381       0.21725931
Hf       6.24422004       3.88707999       1.63204996      -0.92164158      -5.60065515      -4.20211821
Hf       9.02173003       8.29014001       7.31612003       1.03731285      -3.59698251      -0.38251977
Hf       4.84710997       8.92969002       0.45948133      -0.72771496       3.49953502      -2.99376564
Hf       3.82568997       5.78514997       1.39852997       5.38736270       2.79057518      -1.07163045
Hf       3.11695003       8.37102002       2.85488998      -4.74202993      -1.13487406      -2.66860803
Hf       1.68545999       4.76284997       3.04317001      -1.08031630      -0.19179076       3.13525967
Hf       4.97312998       4.92422001       7.77272999      -1.35068711      -0.87147577       5.10425382
Hf       2.07667999       9.08269999       5.46044000       3.33119330      -3.37842220       0.49874980
Hf       6.57552999       3.24176003       5.32114999       0.74522525      -1.76445826      -0.76648709
Hf       0.40845126       1.85876998       6.92704002      -4.53558141       7.06545181       3.35295730
Hf       2.99437998       2.88633001       5.30615996       0.09594127       2.32075676       0.35806725
Hf       0.32886132       7.69815002       3.44042001      -0.01431015      -8.97831287       0.47895910
Hf       6.69985996       6.52398001       5.70637997       2.96718845      -0.61898328       4.70056138
Hf       0.95378131       6.41660996       0.58919127      -3.49447150      -1.22203447       4.57813074
Hf       7.64646002       0.11852134       4.72674996      -2.44047508      -1.02978524       4.73367821
Hf       6.33652000       7.29004996       2.82902998      -0.36883982       0.99647166       1.75146234
Hf       2.17772001       4.09716002       8.52589003      -1.41680244      -1.40807559      -0.25508689
Hf       8.63991002       4.68755001       7.55602001      -7.34939796      -0.22322083       3.05942866
Hf       0.44846126       2.02862003       3.59102003       0.32457884      -2.74497763       1.83245824
Hf       4.20335003       5.53615003       4.52777996      -3.18326994      -2.20362974      -2.07884458
Hf       3.21615999       2.55270998       1.62270004      -2.63986351       1.54701765      -1.17489829
O        4.16407002       6.73865004       3.29502004       0.76774168       6.25691365      -5.88349823
O        7.07947001       3.43283999       3.37146996      -3.37147981      -1.56873313       3.02430860
O        8.46572002       5.32255000       0.34080128       1.72944945       0.25439283      -2.16416697
O        0.30727132       3.39251997       8.48256001       2.04152692      -0.97320421      -4.90265217
O        7.02790004       3.44766002       9.02175002       1.61190319       1.92142562       0.93569822
O        5.55706002       2.82015000       6.88765997       1.33326701       3.67097636       1.59650948
O        1.19356996       5.63483998       8.09950000      -4.39358079       0.05287322       0.90520133
O        5.37716004       1.88579002       0.17647131      -0.60522275      -1.63974872      -1.90231472
O        3.23682002       0.67199129       1.25381002      -0.26748110       1.39431067       2.27983521
O        2.25115002       2.93632997       3.45124000       0.79564376      -2.12697881       0.44684842
O        0.57688131       5.29445997       4.61217998      -4.74136801      -0.51844787      -3.33655968
O        3.82377995       4.42652996       2.67375000      -0.04283824      -1.63764265       0.58105273
O        3.16595995       7.72145996       0.82058135       0.13851192       0.88533525      -2.15833698
O        6.65656001       8.92713997       0.50810127       2.60571569       2.40576316       0.97772971
O        6.61994000       5.81895998       7.57100004       4.65016300      -2.05966614       1.39452075
O        5.30502000       7.20967996       1.26142002       1.14090162      -3.02107227      -0.17004665
O        5.33807003       5.22025998       0.42030127       5.73529874      -1.33775492      -1.46260427
O        7.70290003       2.25313001       1.80538004      -1.32104213      -2.52323077      -1.32507163
O        1.54724996       4.00410998       1.16694000       3.42144898       1.56130550      -0.31161435
O        1.31086999       0.42045128       7.43809003       3.44284720      -4.46068009      -1.58945611
O        1.45378996       1.68141997       5.42531004       0.08132849       1.66838573      -2.09235664
O        5.18885002       7.30266003       8.20694000      -3.51788643       1.85698160      -1.63299051
O        7.91696001       6.85944001       4.27449004       0.88751150       2.22256138      -1.88479635
O        1.44349997       7.45010004       6.66224000       3.33409112       5.16477333       1.03627642
O        3.87987996       0.09060131       4.29860002       2.18207947       0.71746233       4.29454504
O        7.93800003       3.00252997       6.87017004      -1.32332495      -2.34223734      -0.65411256
O        0.81728502       1.43843003       1.80362003       1.73754975       0.81965469      -1.96077653
O        5.84246000       7.90044004       4.62877001      -0.09885291       2.07639129      -1.00480294
O        2.08305998       2.12965996       8.80680004       2.29050882      -0.91516596       0.30660715
O        4.70023004       3.19339995       4.31786004      -0.51037770       0.10161448       4.15550602
O        2.04203996       0.66733132       3.66892003      -2.85979191      -0.84179033      -2.31427326
O        7.08484998       5.45090999       2.04254997       0.18539835       4.33945968       0.60393111
O        2.51993999       4.91572001       4.85651996       2.93322187      -6.28249743      -0.66868747
O        1.00828132       3.71683996       6.46742996       2.73404429       1.67012923      -1.38060012
O        8.17864999       0.60122127       6.92458001      -0.45737134       6.55346986      -2.76651868
O        8.99984000       1.16978129       8.95180003      -1.68856025       0.07211352       1.75973856
O        3.50853003       3.76693996       7.34436997       0.74328871      -7.09106051      -8.76530481
O        3.86689000       3.71191004       0.27923126       0.17721943      -1.15079933       0.66001440
O        8.17422998       2.00428998       4.81449000       2.27820354       0.67407453       0.14898719
O        8.06359998       7.73414999       1.86242002      -1.69881025      -4.21241560       2.16846282
O        4.84728997       8.91280996       2.44794996       3.84712511       1.11932941      -0.94061282
O        1.08969003       8.00014002       8.88923998       0.25928811      -5.31941979      -5.32549749
O        7.77545995       4.77329997       5.68420000      -1.36262040      -0.05052515      -2.13120402
O        3.90151004       1.32288130       6.11563998      -3.72893546      -1.20698774      -4.37427220
O        4.98867000       5.61634003       6.06914004       4.96249652      -0.18269740       3.52819941
O        1.16789996       8.21966002       1.84340996       0.29478386       2.70558671      -2.01516968
O        6.85922003       0.45608135       2.93207997      -1.02273083      -0.84834812       1.06482556
O        3.41324996       0.22684135       8.16287000      -0.57366193      -4.45457697       0.68564688
O        0.07646130       3.72319997       2.66656996      -1.50970356      -1.55799530       3.11040550
O        0.18265132       5.95292999       2.47482997      -1.93990857      -0.11610160      -0.91417466
O        5.71699997       0.37227130       7.73625999      -2.44759102       0.90832994       0.27289880
O        7.03167001       8.37604998       6.51313003      -1.72959205      -6.31229110      -2.20049874
O        8.74059004       6.39848000       7.02893996      -1.02416260       3.88257190      -5.35047669
O        1.99275000       7.42402997       4.26418996       0.76948144      -0.77292891      -0.28906080
O        6.09575001       1.15642004       5.42244996      -0.29395641       0.91225895      -2.34639001
O        3.12884002       5.77809996       8.90440001      -0.79235923       1.12780766       9.68797759
O        3.58298997       7.43100003       5.64107996       2.21094749       2.81240865       4.37470733
O        4.99966000       2.40658002       2.17376004      -0.66595074       3.12679131      -3.13813185
O        3.15245998       5.77441004       7.20996000       0.39553894      -0.76679186     -11.38800961
O        8.93601995       0.09373134       3.32001003       0.22229817       7.69766948      -1.43351714
O        2.23987999       6.21785004       2.18641999      -1.56269183       4.53921630      -1.54042208
O        0.14882132       8.50782004       5.18837999      -0.75326943       2.01885827       4.00601952
O        5.94110997       5.49762999       3.96705001       6.34173227      -0.71508690      -0.17618469
O        8.20058000       7.86447996       8.88219995       1.90175487       0.17780761       0.59103775
96
Lattice="9.1622074 0.0 0.0 0.0 9.1622074 0.0 0.0 0.0 9.1622074" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2649.68682599 stress="-0.8081556931179508 -0.03221819661444407 -0.002315362589767232 -0.03221819661444407 -0.7018867683504774 -0.00206432685826394 -0.002315362589767232 -0.00206432685826394 -0.8693384026441039" free_energy=-2649.68682599 pbc="T T T" config_type=wetmd 
Hf       5.12168997       8.58215996       6.47730003       1.50342071      -0.88588738      -4.71729086
Hf       8.71541996       3.34332998       1.03269255      -0.63205015      -1.80292636       1.74772808
Hf       6.99855002       6.56724002       0.02223255       2.85192302       0.25877837      -0.02392975
Hf       8.38401000       9.09100999       1.54362003       2.57606136       4.31900663      -2.30822905
Hf       7.78145001       4.85403001       3.57791996      -0.65080955       0.03578725       1.49691373
Hf       7.18888003       1.64667003       8.45086003       4.25934917       0.09584028       1.02640869
Hf       1.41545000       5.97421001       6.02043004       1.54673033      -2.92414629      -1.53764006
Hf       5.64901001       1.67431003       3.43157999       1.75283329      -3.55104405      -5.30876586
Hf       4.23395004       2.03189000       7.85937999      -0.85532927      -7.23417853       4.28644955
Hf       3.02784998       7.27073996       8.28540999      -2.37593385      -2.81158657      -7.94639289
Hf       1.94549002       0.43342262       0.00737255      -7.71315685       0.97940096       1.80357651
Hf       5.79874998       3.48425004       1.28086001       1.61339364       9.25567416       4.68619834
Hf       9.03156000       8.42024003       7.27058997       4.30691475      -0.05126068       3.30878666
Hf       5.10116003       8.97973004       0.44458255       2.02727618      -1.09377465      -3.26656538
Hf       4.04030001       5.82850003       1.36426001       3.54506316      -0.07962312       5.91722766
Hf       3.26874998       8.66006997       2.66381001      -3.53094470      -5.01523107       1.89057634
Hf       1.68990997       4.88814998       3.30894999      -0.82984307      -3.93870160      -2.30957625
Hf       4.64867003       4.90387003       7.70792000       2.30714089       1.53471496       0.25402237
Hf       2.32092997       9.11348003       5.53643002       6.04104861      -0.10415613       0.93330705
Hf       6.41629998       3.13345001       5.79130999      -0.53951212       1.72171870      -3.59656890
Hf       0.37658257       2.29642996       6.58121999      -4.16526187       2.88043257       5.10515490
Hf       3.28778996       2.62199003       4.86152002       1.20416212      -1.91867630       3.75268142
Hf       0.57084263       7.53186003       3.70721996       1.39381141      -0.66177342      -4.83862827
Hf       6.91669000       6.39719999       5.66206001      -7.99692540       4.14855860       8.05552278
Hf       0.67602898       6.44752002       0.97029261      -0.46901402      -2.79938832      -1.44682265
Hf       7.68897997       0.00972257       4.89060004       2.61457070       5.90164201       3.21992688
Hf       6.23425004       7.43464003       2.98697004       1.12354285      -0.44711000      -2.70012988
Hf       2.03054004       4.01366996       8.29007997      -0.51772508       2.98948448      -0.93944896
Hf       8.44047000       4.98290003       7.39509997       4.57530275      -4.41943651       6.74165911
Hf       0.35831258       1.93999004       3.68756996       0.66181284       1.14584218      -4.37611562
Hf       4.23189001       5.69848996       4.47159003      -6.36903823      -1.55720901       4.42120516
Hf       2.82873002       2.62960996       1.60622997      -1.91118836       2.00594910      -0.56071610
O        4.37669998       6.80398000       2.93320997      -0.09458906       6.07627116       2.20229251
O        6.82232998       3.34005999       3.25921001      -2.74347620      -4.85461393       0.61574472
O        8.36236997       5.14291001       0.33033258       2.19516048       1.65017994       0.64297086
O        0.28079261       3.03054999       8.58436998       4.21044118       0.75943383      -5.21043828
O        7.03879996       3.50767002       0.03524261       3.86113545      -0.43221158      -4.11856882
O        5.60156003       3.08304000       7.49259997       4.24883674       1.98597833       0.02410119
O        0.99999263       5.72109001       8.02875998       1.13965342      -0.18071754       2.80351778
O        5.82470001       1.77294998       0.54147904      -5.54389387      -6.58354340      -2.15124311
O        3.37287003       0.83566258       1.12415997       1.46474639      -0.98925692       1.32401989
O        2.14771001       2.75380002       3.37215996       0.65296822       2.46887837       1.41563256
O        0.27222256       4.96070000       4.55493002       2.97950602       1.44311182       3.75863388
O        3.79339996       4.62740995       2.88012001      -0.96465250      -1.41378173      -4.85819792
O        3.49460004       7.72423001       0.82068256       1.52069536       1.35668496       3.99300998
O        7.09350997       8.77815002       0.22640263      -3.27430132       1.21280303      -3.45698153
O        6.78745001       5.69097997       7.51635995      -3.52672682      -0.00459539       1.51607875
O        5.80088999       7.21356998       1.11487004      -8.37337410       3.46244689       3.35439751
O        5.48860000       5.30479998       0.27481262      -0.59658475      -3.51406571      -2.49914022
O        7.61854001       1.82120999       1.68759999       0.99878916       0.68890154       0.46568201
O        1.56142000       4.13489999       1.32203002       0.76639727       2.35056790      -3.63976626
O        1.33073000       0.74814261       7.31494999       1.85476070      -0.90556119      -1.90943125
O        1.40285004       1.64812004       5.25745996       3.67209887       1.48714025      -0.83599946
O        5.07182997       6.99578999       7.74493000      -0.51331836       2.26204221       1.22485913
O        7.84270001       6.89648999       4.20616996       5.05857588       4.81856355      -4.93990985
O        1.91789995       7.70520001       6.71892998      -1.95483295       0.88776988       1.81230787
O        4.22460001       0.53751262       4.24211000      -3.85543949       0.12639707      -1.70943323
O        7.78178003       3.20822004       7.14393995       0.56915201      -3.84760727       1.35638087
O        1.06689260       1.64181003       1.95592000      -0.38769095      -1.16746686      -7.48420345
O        6.21102998       8.25948003       4.85099997      -8.46762685      -5.27874537      -0.99395021
O        2.54129004       2.20626999       8.70086002      -3.43601744      -0.03734874       0.25776808
O        4.83732996       3.33694997       4.18633002       1.15821694      -0.71390647       3.91155002
O        1.91778002       0.34651258       3.63895996      -0.19965201      -1.14412794       2.31296072
O        6.69996000       5.20222000       2.02740996       0.04473954       1.99535694      -0.84456142
O        2.75019002       4.40097003       4.88579996      -1.72073428       3.01928359       2.48049858
O        0.97329259       4.16126002       6.44693996       0.80949292      -4.67418543       2.00252023
O        8.12283001       0.96789257       6.87008002      -0.21530042      -0.80220963      -3.27460874
O        9.06407998       0.89139501       9.10790996       0.79059366      -1.73114775      -1.06125877
O        3.44725002       3.41567000       6.82373995      -2.85629451       1.00912611      -0.30385927
O        4.15348003       3.45025001       0.17882256      -2.47408998       3.60719892      -0.67175851
O        8.28366001       2.58243999       4.98523996      -0.13444891      -1.63777837       0.04644160
O        7.92374001       7.27541003       1.72301000       0.55777450       0.51625544       1.50652933
O        4.97468996       9.01531000       2.27022998       4.53141729       2.04402841       1.53769803
O        1.32977997       7.85978001       9.03571002       4.86175354       2.04386536      -3.19604672
O        7.50958001       4.68048002       5.77805997       1.79671573      -2.23681990      -8.18153779
O        4.13816998       1.19049261       6.21055996      -3.83317297       0.48612793      -2.14484258
O        5.29597998       4.93482996       5.95081999      -0.54965625      -0.55353882      -0.20420405
O        1.17019264       8.30963001       1.95439000      -1.49916259      -0.06171424      -0.98766994
O        6.87858997       0.12243256       3.02438996      -0.39495299       0.23032829       0.10539148
O        3.59234998       8.98525998       7.90063997      -0.05381113       5.03962904       1.70878943
O        9.12731002       3.69850002       2.76935003       1.83058892      -1.01510620       3.96640798
O        9.11373996       5.96266004       2.67985001       4.12798442      -0.98462572      -1.20297105
O        5.73991001       0.47751263       7.78919995       2.00765856       4.93355864       2.73191702
O        7.28960998       8.14060002       6.65984996      -3.70568638      -1.02204983       0.86021633
O        8.74248998       6.48913000       6.20286004       2.79827011       2.41021669       1.84012033
O        2.24220004       6.69440999       4.47779999      -0.89094262       2.29949217      -2.23975820
O        6.18541996       1.31026996       5.16549998       2.36558481      -0.32413527       4.22725262
O        3.07030004       5.56778997       9.05731002      -3.34694313      -4.29389171      -0.37924790
O        4.02862003       7.43463004       5.47100004      -0.79947500       0.59656252      -0.60987205
O        4.57440997       2.42500999       2.05503997      -2.84463592      -3.30554739       6.11536777
O        3.05443000       5.84429000       6.98004996       3.03852877      -4.33879152      -2.66064255
O        8.81448001       0.18549255       3.35836003       3.81363198      -0.49728577       3.52103940
O        2.26452000       6.40233998       2.32755003      -1.01638407       1.40968541      -3.19212824
O        0.49771264       8.50328004       5.33883997      -3.69830057       1.12511154       0.59598759
O        5.98632996       5.81791997       4.14653003       3.12986081      -1.14401565      -3.85572673
O        8.76465995       7.28909003       8.68136999      -6.23718654      -2.08932473      -0.19065268
96
Lattice="9.44866926 0.0 0.0 0.0 9.44866926 0.0 0.0 0.0 9.44866926" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2690.31279331 stress="-0.5053633969054606 -0.02210876221768421 0.008803902751343906 -0.02210876221768421 -0.4436237835970301 0.014467135451287694 0.008803902751343906 0.014467135451287694 -0.4715567025705036" free_energy=-2690.31279331 pbc="T T T" config_type=wetmd 
Hf       5.08535997       8.55116001       6.86801999       0.06374543      -1.28771645     -10.32701645
Hf       9.20802998       3.27845003       1.06984995      -4.96984894       3.95003796      -2.08774493
Hf       6.74615001       6.67384001       9.29647000      -0.69546139       0.40911848       2.92460964
Hf       8.43012000       0.10238077       1.40451001       3.36569564      -1.86963071      -0.71446752
Hf       7.87841003       4.93944001       3.33672999      -0.62108699       1.82088708      -1.48778433
Hf       7.23735997       1.26241998       8.54693003       0.53159305       3.36790233      -4.50794079
Hf       1.43641004       5.57089996       5.93418004      -0.51569576       5.20080887      -1.47341751
Hf       5.60592996       1.45225999       2.78423002       6.95724239      -4.86118130       7.45001149
Hf       4.26435999       2.00203998       7.99029003      -4.33508760       0.86854279      -4.13257267
Hf       2.88799001       7.22631003       8.17708001      -1.75918656      -2.33513698       0.38833649
Hf       1.45356004       0.46118076       9.28692996       0.02487299      -2.55643510       0.81629592
Hf       5.96725000       3.71684003       0.90363000       2.60285402       1.83163240       0.88378926
Hf       9.05733004       8.24747005       7.37906997       4.36056497       1.98135177      -1.93773721
Hf       4.75392002       9.05464000       0.15587073       1.08416637      -1.39439657       6.52140492
Hf       3.84709003       5.93091996       1.36113996      -0.10926419      -0.47505371       1.99837860
Hf       3.23401001       8.46604999       2.79387002      -3.68082942       1.02480698      -2.41963355
Hf       1.56017995       4.79241002       2.99662996       0.81692957       1.57039874      -1.09635939
Hf       4.75938003       4.65762003       7.70730002       2.85523916       1.39217605      -6.46219579
Hf       2.17306996       9.31353005       5.59956997      -0.19954799      -1.69703900       3.17416104
Hf       6.84739997       3.02870999       5.33846997      -2.21500939      -2.63933836       1.13859338
Hf       0.06347077       1.98730998       6.67046003       1.76952450       1.71831741      -3.01752724
Hf       3.62686999       2.77641001       5.03912999       0.21354275      -1.15970519      -1.03931058
Hf       0.24903073       7.80434003       3.60648997       6.38556458      -0.46143884      -1.99884561
Hf       7.14013004       6.31776001       5.87246001       0.67819596      -0.79367607      -0.72319928
Hf       0.52629078       6.83338995       0.63953072       2.62984940      -1.79936733       6.67005377
Hf       7.62610005       9.35866001       4.94097995      -1.49857494       1.65477721      -1.07293558
Hf       6.27764001       7.56878999       2.94200002       0.06521803      -0.29896244      -0.76614588
Hf       1.80861003       3.88551002       8.46359003       4.23325391      -1.01788247       0.69176737
Hf       8.55603996       4.71413999       7.86004003      -1.01609547      -0.92685906      -5.39339742
Hf       0.54213072       1.89347004       3.67394997      -3.27451493      -3.01775501      -7.38048371
Hf       4.09467002       5.88558997       4.82398001       3.01466287       1.53916464      -0.97298120
Hf       3.14412000       2.32239002       1.59101002      -2.73038789       1.79165270      -0.38520032
O        4.23154996       6.88074999       3.14810999       1.07369744       0.08195850       1.10400294
O        7.13067995       3.10160997       3.09525999      -0.63371742       0.23319885      -0.30682547
O        7.75398996       4.24355998       9.41227998      -2.72601915       0.21286386       7.50588625
O        0.06641073       2.83653001       8.56621004       1.80816767      -1.95104556       2.74582225
O        5.86484995       3.28203004       8.60421996       2.76716532      -4.92350116      -0.93816774
O        5.29507998       2.85394003       6.62076003       1.19144690       1.74374067      -3.45873333
O        0.51626074       5.25730997       8.91742000       2.36535373      -0.51836785      -0.90522267
O        4.67933997       1.63480998       0.32944070       2.61053611      -0.69988173       3.99069330
O        2.75393002       0.56933070       1.20066999       2.47193814      -1.33867111       2.84226843
O        2.23880001       2.71685997       3.37599998       2.25071391       1.43953313      -2.87036365
O        0.02204072       5.76047995       4.07036001       2.86555268      -0.10985181       0.85979509
O        3.52524001       4.58501995       2.74327996       0.23615704       2.08718817      -2.25241831
O        3.14348004       7.68526997       0.72283076       0.40778812       1.76980438       0.63917779
O        7.11733002       8.92715998       9.23478002      -4.71195752      -3.38499648       3.40073125
O        6.74199005       5.18263997       7.60337996      -0.78815724       3.15008971      -0.04323516
O        5.27630000       7.27088999       1.22840996       3.06501617       4.51617830      -1.59865233
O        5.17763000       5.40227004       0.01564076       2.88953884      -0.34483317       1.46739144
O        7.43814003       1.88879002       0.87345502      -0.65568784       1.47007607       2.62041392
O        1.63440001       3.47739998       1.12912996       3.06278602       2.33025414      -0.99803764
O        1.08492002       0.61523073       7.27679002       2.47287399      -3.33654852       0.94207720
O        1.46279998       1.87585999       5.14858999       3.62402841       0.36774515       8.74747387
O        5.07082999       7.44906997       8.46432003      -0.33915031      -0.37787312      -2.02308093
O        8.00043997       7.46136996       4.34635999      -1.93320947      -0.12407306      -0.36126193
O        1.76902002       7.64332998       6.68727998      -1.43757503      -1.32413933       2.58426940
O        4.07412001       1.26198997       3.84279004      -1.67334243      -0.64425615      -1.73300026
O        7.91010002       2.80143000       7.19019996      -5.60372102       3.39136638       0.19302360
O        0.39333072       1.60285997       1.42481000       1.37463660      -3.89061560       1.42624369
O        5.82734998       8.39311996       4.54574996      -0.86644532       0.19020978       3.64302402
O        2.47146999       1.91642001       8.70584002      -0.57873283       3.63732570       0.71753255
O        5.17274995       4.11102000       4.56216003      -1.67986038      -2.17223405       1.95315600
O        1.99167999       9.40890000       3.75394005      -3.40190866       2.02522777      -1.43350097
O        6.68586004       5.88334998       1.93096000       2.19278971      -5.05595151      -1.58881454
O        2.60356003       4.58047996       4.79992002      -1.20622315      -1.27942061      -1.24383217
O        0.56053078       4.09842001       6.78884004       4.15104404      -3.93930732      -2.68551451
O        7.88000998       0.73943075       6.73022003       0.94508493      -3.25311552       2.99548091
O        9.09005003       0.08418075       8.91143002      -4.25931162       3.75117863       0.69502801
O        3.05406001       3.39943004       6.79223996      -1.00895102      -0.27122558       3.02412035
O        3.83836003       3.87313000       9.06902003      -4.70204356      -5.23508866       3.95252013
O        8.55037001       1.70683001       4.93187002      -1.67296851       4.42365047      -0.57151170
O        8.58968998       7.49953002       1.74540996      -5.22065863       0.75168322       2.28364681
O        4.76284996       9.40755999       2.06189002       0.83014715      -3.03562500       0.39357099
O        1.04948996       7.96788997       8.82247004       5.77279053       2.20938316      -6.07430219
O        8.05784999       4.52639002       5.53520998      -1.38769063       0.16139459      -2.57036758
O        3.66728998       0.95726897       6.12512999       1.90958311       1.46701689       3.12057606
O        5.30081996       6.31075004       6.50720999      -0.75149610       2.03321036      -2.94936345
O        1.01123069       8.74246996       1.58739996      -1.55066800      -0.46509406       0.01850019
O        7.06841001       9.40910003       2.69098998      -4.63884078      -0.15466124       0.47100071
O        3.40218999       9.08971998       8.31317997      -2.58860907       1.88348810      -3.70191669
O        9.40023000       3.73535999       3.05256003      -0.01084628      -6.58298262       2.95186134
O        0.07271072       5.20825002       1.60346998      -3.30445149      -1.06922072       1.68805347
O        5.51513004       0.55922601       7.97423003       2.72839766       0.25345195      -1.44230388
O        7.17181001       8.05854003       6.79778000      -2.00976779      -0.36934044      -0.24189674
O        9.23618003       6.24348997       6.49746000      -4.71681474       4.08309911       2.06660830
O        1.94371996       7.12293998       4.57576999       0.33138008      -1.66422516      -1.13253587
O        6.09393001       1.22016997       4.94599002       1.02619016       1.19196344      -1.24844016
O        2.58981996       5.55913004       0.00862078      -1.92104457       2.19787068      -3.02848868
O        3.72393995       8.10140997       5.46278999       2.66713669      -1.11563278       1.18627101
O        4.82203000       2.91227999       2.22213001      -0.18281959       6.21097929      -1.28556063
O        3.31690999       5.65320005       6.70281001      -3.58770032       2.03354982       3.28414602
O        8.98625998       0.21012074       3.25625001       2.17146271       0.11188056       3.01062363
O        1.69199002       6.69301996       2.30259997       2.54386935      -0.96424342       0.89233247
O        0.14783076       8.89708996       5.52609003      -1.51201138      -1.17429759      -2.48134063
O        6.28003998       5.91071001       4.20481996      -0.51117417       0.50534189      -0.60714217
O        8.55034997       6.99125000       8.75555003      -4.06582128      -2.67558263      -0.90199637
96
Lattice="9.54575845 0.0 0.0 0.0 9.54575845 0.0 0.0 0.0 9.54575845" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2693.39435964 stress="-0.40406264046391466 -0.017478379147747955 0.031902129875343146 -0.017478379147747955 -0.3969380992542817 0.011515088699014926 0.031902129875343146 0.011515088699014926 -0.435759102059168" free_energy=-2693.39435964 pbc="T T T" config_type=wetmd 
Hf       5.07171998       8.58160000       7.01927998       0.18400247       0.37607130     -10.13967022
Hf       9.28779998       3.21800003       1.14336002      -2.58856745       1.26754725      -1.78317118
Hf       6.56222000       6.42058004       9.25892998       2.90458170       0.61452980       5.88447392
Hf       8.70298005       9.24535000       1.22939002      -3.18330352       3.35296925       4.46390674
Hf       7.71270001       5.06366002       3.51345004       1.54315452       0.27155676      -8.88758180
Hf       7.25892004       1.23134003       8.36027004      -2.32137702       5.28845280      -1.18637662
Hf       0.76700704       5.61082003       5.65033002       3.79410780       1.83930752       4.73146114
Hf       5.90114998       1.34881004       2.81391996       2.41054780       1.45031858       0.60649150
Hf       3.66886997       1.73820004       7.78382001       1.65315693      -1.14919154      -1.55122048
Hf       3.08086003       7.01781996       8.58476996      -2.91632227       1.37642864      -8.63913840
Hf       1.39416995       0.59364155       9.32952001       1.05760570      -1.47044387       2.79882972
Hf       6.09469004       3.79606004       0.61448796       0.36590816      -3.62258522       1.28921143
Hf       9.14882997       8.19700998       7.59339998       1.67656952      -1.83611624      -3.27447803
Hf       4.95805004       9.19177003       0.26208157       0.52479701       0.48774949       1.86474843
Hf       4.04518000       6.02894000       1.52985002      10.56177857       2.09120987      -1.24047786
Hf       3.07128001       8.91592998       2.59147000      -3.71776497       3.50277707      -3.39286431
Hf       1.40080998       4.67955999       3.02189999       0.24167227       2.33323073      -4.28371273
Hf       5.07903995       4.19712003       7.07878003      -3.62586253       6.93952093       0.64081476
Hf       2.10618999       8.78419001       5.89814001       0.67028118       1.15162227       3.42886051
Hf       6.89769995       2.72383998       5.14050003      -3.01518280       0.82395813       0.84810859
Hf       0.33898153       1.93933996       6.91348005      -4.95404984       5.98389568      -1.59291899
Hf       3.29867000       2.75719000       5.02774000       8.08038992       0.42565769      -7.07241466
Hf       0.42717155       7.84733005       3.50363996      -0.17897628      -1.97627049       1.56728844
Hf       6.93823000       6.54613998       5.73294999       1.62983809       0.34569552       1.11251429
Hf       0.52164153       6.79701998       0.73081401      -2.48090557      -1.04102261       1.48398257
Hf       7.97431002       9.39349005       5.04018996      -4.74792910      -1.99121610      -4.67642767
Hf       6.03720997       7.87114996       2.99917001       1.07960610      -5.08360341       5.63359850
Hf       2.13080000       4.28865001       8.45313996      -0.65857369      -2.31549339      -1.96666647
Hf       8.52677002       4.69826003       7.73603996       1.33217811      -0.24366942       0.76403212
Hf       0.56464154       1.70795001       3.76813001       1.10653212       1.24474738      -0.73127077
Hf       3.81917997       6.19517003       4.76540003       0.42512963      -2.42477256       2.31060674
Hf       3.26991998       2.49966997       1.39740998       1.78733940       0.13361969       3.84920169
O        3.97680001       7.52355997       3.31119002       1.63979771      -2.44672531      -0.14120698
O        6.14539004       3.11134002       3.35195003       2.95848069       4.23332608       2.32381412
O        7.74514003       4.70261003       9.41979004       0.06805552      -1.20829221       4.42726249
O        9.17016999       2.98112996       8.69195002       0.98097565      -2.11036857       2.59274543
O        6.08446004       3.08678003       8.24197996       3.27678046      -2.83038790       3.15488865
O        5.26194003       2.57736003       6.12551997      -1.11094546      -1.54975516       1.14145015
O        0.68524151       5.53705995       8.90842004      -1.38300117      -1.35830411      -1.61199693
O        5.38261999       1.64054999       0.89075099      -0.04970310       1.74251660      -1.79051648
O        3.12493996       0.61994155       0.80173804       0.31688913       0.22893430      -0.33814932
O        1.94009999       2.80377998       3.05352995       3.32633256       0.05871210       0.51092883
O        9.54178999       5.81147999       4.00299004      -0.96092612       0.23376558      -2.52064115
O        3.33759999       5.20416996       2.79097998      -4.31732501      -3.35599144       8.32401689
O        3.53798999       7.80661004       0.70174154      -1.12284994       2.31530279       3.62028014
O        7.04179996       9.44066003       0.17264153      -4.40584305      -1.08745823       0.89505064
O        6.83631004       5.54914002       7.70840003      -2.93359885      -0.56577116      -8.03305663
O        5.82485999       7.52821000       1.18897996      -1.02349515      -0.24378125      -1.70524288
O        4.97899000       5.19090002       9.33391001       1.60626335       2.10114372      -0.07719339
O        7.83814999       2.13428000       1.94355002      -0.88625114      -0.68004773      -2.60040911
O        1.75243000       3.48246002       0.87575699      -1.14434657       3.28292178      -1.83644384
O        0.79508398       0.14673158       7.22731003       4.62077431       0.94103740       0.59053080
O        1.65990000       2.39939998       5.50827004     -12.18151651      -5.68368152      -0.92465041
O        5.08128998       7.44497995       8.47044002      -0.75628625       0.62099352       1.16335911
O        7.84417002       7.24724997       4.09540997       0.61933440       2.74693271       1.61072079
O        1.49927000       6.98164001       7.15705000      -1.07684005       2.71520991       0.98057435
O        3.88139998       1.82419998       3.28637000       1.43057182      -3.11951134      -1.47207597
O        7.96798996       3.09574999       6.91686001      -1.69344229      -4.52951532      -1.25604602
O        0.77064158       1.50832004       1.52415999      -1.06801387      -1.64388192      -0.80633719
O        5.63181001       8.26674996       5.06084001       1.06285730      -1.97025608      -1.10639388
O        1.76545003       2.08458001       8.22702996       1.60014814       1.48902575       1.06504771
O        4.42341999       4.33527999       4.83780002       1.84928121       0.52572680       1.98893017
O        1.85344999       9.29106998       4.04523002       1.05683601       2.98030750      -1.00529728
O        6.75563998       5.39701995       1.79121995      -1.87419658      -0.06304862      -1.60884588
O        2.19539997       4.73718000       4.71632003       1.14366779      -2.30667223       1.97811684
O        0.64584158       4.17670003       6.92089004       3.36060304      -2.56192160      -0.97502404
O        8.18328003       0.46514152       6.76337004      -0.36383383       2.81421371       3.64609161
O        8.89480999       0.61464155       9.05122001       4.85929840       0.21082744      -1.16650353
O        2.93312997       3.32235999       6.74721002       3.50161423       0.88665821       4.11648719
O        3.96433000       3.38940004       8.75673002      -2.30160433      -1.53189723       2.81784480
O        8.61310005       1.98296999       5.10118000       3.48680421      -4.40479640      -2.19308520
O        8.60981001       7.58402004       2.13462002      -0.19055136      -2.86605984      -4.60858777
O        4.93303996       9.39937004       2.23527002      -2.64645971      -3.04660613       0.43547948
O        1.06529003       8.32608000       9.10342996      -0.93975782      -3.90534446      -1.77516930
O        7.76656997       4.64567999       5.30306000      -0.75511911      -0.40385462       3.23248443
O        3.54746998       0.85134152       6.07966998      -0.68786241      -1.40165141      -2.08820349
O        5.24099005       6.25929996       6.24935996      -3.58590158      -2.52493608       1.35850165
O        1.16748998       8.65920998       1.69393999       0.35204721       3.18148270      -0.18238887
O        7.17326996       9.27259999       2.83959003       0.76918018       4.00490031      -0.20427590
O        3.15285004       9.20679000       8.14410997       0.07919772      -0.14085170       0.80936467
O        9.33917000       3.46341003       3.32566998      -1.95096515       0.57631474       0.41888592
O        9.29491997       5.20748997       1.69288995       0.21197948      -2.11576834       0.49693638
O        5.29781996       0.59994156       8.09643998       3.07856800       1.90300294      -0.25087799
O        7.09671002       8.12894004       6.94988996      -0.02724387       0.70374315      -0.23958428
O        8.91732003       6.40016004       6.64727004      -4.40725923       1.37368353       0.88331353
O        1.86748999       7.01424001       4.81041000       2.12894425       1.41454443      -1.87041013
O        5.92440001       0.80222000       4.86362999       4.76025844       2.91542746      -1.37813779
O        2.78806003       5.64734000       0.36287151      -5.75011545      -1.88155730      -3.93313276
O        3.48488999       7.65538002       6.32387005       3.46341198      -0.84807886       0.14212948
O        4.54148002       3.80111004       1.68256001      -0.26136381       1.63216149       0.56615858
O        3.27540001       5.40918001       7.19799004       0.05630198       1.15160159       2.70619534
O        9.18936002       0.16265151       3.17632001      -0.31141598      -0.52683765       3.04018517
O        1.56401000       6.74105998       2.27802996       3.00554693      -3.04410275       2.85153154
O        0.21413160       8.45707997       5.54367001      -5.19931738       0.49054922      -2.54290686
O        6.03848003       5.86841003       3.96662996      -3.14625902       2.01336955       0.16832486
O        8.18137002       7.48706004       8.97154003       1.20244705      -1.67710406       5.32541860
96
Lattice="9.74374963 0.0 0.0 0.0 9.74374963 0.0 0.0 0.0 9.74374963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2705.30739577 stress="-0.2585395112451263 -0.014039710078136225 0.02363757857176192 -0.014039710078136225 -0.26758286590521696 -0.0016830077938932812 0.02363757857176192 -0.0016830077938932812 -0.24602584556700083" free_energy=-2705.30739577 pbc="T T T" config_type=wetmd 
Hf       5.31434004       9.12498996       6.75209997      -2.16279126      -6.78713534       3.44943503
Hf       9.22906003       2.96433998       1.51176000      -2.94603538       1.69532291      -4.07995154
Hf       6.52470999       6.70899996       9.15665997       6.97244843       1.52180704      -4.59859934
Hf       8.64225001       9.42692995       1.55003004      -2.02289341      -1.01629534      -0.98499461
Hf       7.92830998       5.36199000       3.09394003       2.42118280      -0.87080246      -4.45924016
Hf       7.67150002       1.49094998       8.56947005      -5.40801605      -2.67499839       0.30940610
Hf       0.88994498       5.77856999       5.94662005       4.39647164      -2.22774572      -2.18427796
Hf       5.81422003       1.50380004       2.32908998       1.06838315       0.12653679      -1.64392684
Hf       4.16204996       1.66721997       8.04632998      -0.34824278      -0.33791431       0.43564373
Hf       2.89727004       7.27386003       8.26334005      -1.70900337       2.69400982       0.26312712
Hf       1.44055005       0.49675039       9.41763003      -2.60333896      -4.01013726       1.49893288
Hf       6.36276000       3.61693998       0.52185038       4.38522968       1.22048453       1.97626387
Hf       9.24168003       8.37242999       7.69612997       0.45813563       1.14931032      -1.26358995
Hf       4.84836003       9.05243001       0.26915033      -2.31947167       0.99651341       0.61238420
Hf       3.89674997       5.58712996       1.17287999      -0.94026513       1.66900974       0.66541932
Hf       2.82091003       8.42178998       2.59989003      -3.65545301       3.53339222      -3.34271044
Hf       1.43095002       4.32148002       3.02506000       3.89307943       5.67091907      -1.05397797
Hf       4.69089002       4.47412005       7.46897004       2.90344847       3.67577191      -0.21364564
Hf       2.13159002       9.19629998       5.86502998      -0.78489358      -2.16596931      -3.63195845
Hf       6.31903999       3.03191999       5.10696996       5.40639273      -1.15677450       2.74891953
Hf       0.02427041       1.86151998       6.57751000      -4.76485237      -0.99835296       0.53258552
Hf       3.33282004       2.78335996       5.01796003      -2.77485240      -0.77628610      -1.04244272
Hf       0.13215038       7.74554004       3.75211999       2.11779555      -0.32213981      -4.17674779
Hf       7.10275004       6.44185002       5.69136995      -1.99613004      -0.01930024       2.67861822
Hf       0.23389900       6.50180000       0.61645040       1.04976777       1.40236593       0.31709126
Hf       7.56051997       9.55964002       5.01829999       4.09519395       0.01420289       1.35436401
Hf       6.14513004       7.95788002       2.85233002      -1.78373136       1.69353604      -3.21185036
Hf       2.00112999       4.08574997       8.51993000      -6.18346544       0.64907495      -0.27340633
Hf       8.60524997       4.64055001       7.84613003      -3.79900018      -3.85843510       0.59718479
Hf       0.48895704       1.34579998       3.67683997      -0.38464312      -4.33708506      -4.87687595
Hf       4.12159002       6.59089002       4.70021002      -0.64634606      -2.91163312       2.70098895
Hf       3.26230998       2.45142997       1.15606998      -5.83634729      -0.64065151       4.49832834
O        4.04302996       6.89580001       2.74671001       1.10235693       1.71339672       0.89193097
O        7.43036998       3.03523998       2.44488003      -2.33003820       0.71506028       3.10704796
O        8.26184000       3.14784002       9.44449004      -0.49855288       2.85123831       0.06075283
O        9.45784999       1.57912000       8.45295000       8.45327353       1.21596926       1.79769541
O        6.03229995       2.65922001       8.72445004      -2.92936268       1.46247154      -2.89860454
O        5.23154000       2.74680005       6.63415003       0.47370548      -0.80226303      -1.03256749
O        0.14506036       4.89359997       9.17724998       3.54258222      -0.99946548      -1.42681436
O        4.53413005       1.38023000       0.23910041       3.43264543       0.55103961       0.91369135
O        2.86190998       0.29335039       1.02610005      -1.70145213       1.25413716       1.21654169
O        2.27104004       2.25345003       3.13276001       3.55172280       2.73599971      -0.98245246
O        0.15549037       5.64484004       4.07418005      -2.68938242       1.62086337       2.02972757
O        3.34517005       4.62386004       2.92064998       1.98302212       1.10915997      -1.56102412
O        3.15190998       7.75446999       0.64886903       2.50222167      -0.93805800      -0.75767481
O        6.76190998       8.47247998       1.04565039       0.72471369       1.35425474      -1.84723291
O        6.62999997       5.42841002       7.46659003       3.78105845      -3.38208480       3.86187146
O        5.38332998       6.91372997       0.70058904      -5.69773545       2.86623923      10.21267991
O        5.46900999       5.16797002       9.62073002      -1.34682085      -3.72218794      -3.53436048
O        7.49753004       1.26260998       0.98718605      -1.66254805       0.96408342      -0.53102215
O        1.45618000       3.36108003       1.16762002       0.91932483       0.79856128      -0.71067150
O        1.33288999       0.07129034       7.45092998      -5.04930538       2.52682082      -1.16006546
O        1.29505005       1.81417997       5.18759998       3.87955506       1.04507883       5.71447303
O        5.09366000       7.81379998       8.41838999      -1.35053246      -0.43490551      -0.90429311
O        7.86710004       7.61401998       4.33194997      -1.75592514      -1.88856952      -1.63053631
O        1.24328998       7.56391002       6.87122998       1.99807967      -3.41581715       0.76151786
O        5.06414004       2.02995005       4.02389002      -1.23778662       0.92092219       0.21730950
O        7.72511997       2.95412999       6.71070998       0.95343413       0.23277547       1.76671451
O        0.25512040       1.17583001       1.37440996      -0.13799829       1.89902939      -0.15283904
O        5.41996999       8.26939004       4.75836997       0.29151881      -0.03819039      -0.06410858
O        2.05245996       2.23845996       9.03779996       2.84181952      -2.07789891      -1.03470865
O        4.29727996       4.51678003       5.55000003       3.06969421       0.76064891      -4.72854347
O        2.13365005       0.16884038       3.80690003       0.73288364      -4.04466642       2.49398684
O        7.77055001       4.89410002       1.15609005      -4.37970886       2.91623961      -1.42422361
O        2.03535003       4.35537999       4.92837999      -0.37175614      -0.25231817       0.72758554
O        0.34355039       3.75575996       6.71142001       1.25560531       3.44865398       1.90843809
O        8.24688997       0.51475041       6.94760996       2.22693265      -1.70782309      -2.15942915
O        8.49740001       9.28296001       9.32536998       2.35425918      -0.84080074      -1.19148211
O        3.21715998       3.24532000       7.08834001      -3.14102747      -3.98223292       1.72443559
O        3.58739995       3.94788001       9.57871000       2.31155634      -0.99946407      -1.37814362
O        8.43043999       1.57037996       4.75760002       0.18336576       1.48009260       0.36598434
O        8.62380003       7.21060000       2.11544999      -1.30984297       0.52525015      -0.31771112
O        4.68691000       9.61565002       2.33224998      -0.89086656      -2.93459683       0.18522605
O        1.20459005       7.98145999       9.08189998      -2.39702909       0.79238058       1.48772244
O        7.52035000       4.57158999       4.80678998      -1.19800952       1.05547097       0.99944807
O        3.37862998       0.84126696       6.02748995       4.71949950       2.46767755       1.66027686
O        5.29985002       6.38436998       6.41275996      -2.40044113       0.84978999      -3.17098120
O        0.95925033       8.95592002       2.00655998      -2.71753910      -1.95649670      -0.31461090
O        6.81237997       0.08643037       2.97468998       3.47290605      -0.57433729       4.04687664
O        3.17691001       9.68545999       8.46608000       4.75326386      -1.80670294      -0.32024980
O        0.08379040       3.20926004       3.48239000      -5.58230182      -2.13206747       0.10947173
O        9.72333004       4.95203002       1.72495003       0.78868540      -1.33579234       2.77429442
O        5.97734998       0.32625036       8.57152997      -2.16585980      -2.05355393      -2.65118303
O        7.36013002       8.25693996       6.89840003      -3.12494253      -2.94085179      -1.74020420
O        8.87803004       6.05801001       6.58009999      -0.75760618       1.62819565      -1.80405647
O        2.33405998       7.46702002       4.55782003      -1.25134309      -0.56507781      -0.48855449
O        6.14426002       0.67698004       5.94737002       0.40025895       6.30940130      -3.48322194
O        2.35628001       5.79150004       9.40266003       0.42029839       0.43994105       3.05596970
O        3.69279001       7.94042000       6.47884002      -2.27160735       0.91586949      -1.12610308
O        4.89351003       3.41328996       1.70838000       0.59293960      -0.94973593       2.19378464
O        2.59481002       5.29264003       7.03544002       1.05703208       4.68835146       1.80736366
O        8.95559000       9.46700999       3.52752003       1.31316276       1.51813510      -1.55424449
O        1.25811997       6.75696999       2.36187000       4.34715246      -1.28593253      -1.07235305
O        9.58983999       8.50232996       5.47904001       0.79333822       2.27571644       3.24506399
O        6.03562004       6.17061998       3.35084997       2.10897485      -5.13745855       2.39214941
O        8.57811003       6.73056999       8.75352997      -1.08327775       0.68983309       1.82374279
96
Lattice="9.84717859 0.0 0.0 0.0 9.84717859 0.0 0.0 0.0 9.84717859" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2713.3237509 stress="-0.20519952594604732 0.019214747200984747 0.01046379552812908 0.019214747200984747 -0.2012687058178299 0.018341763815856078 0.01046379552812908 0.018341763815856078 -0.22714446963923643" free_energy=-2713.3237509 pbc="T T T" config_type=wetmd 
Hf       5.05152000       9.05727003       6.29740000       1.18166649      -0.19821879       1.57167965
Hf       9.08918995       3.68778000       0.65003304       1.78797399      -0.03700175       2.13134316
Hf       6.67239002       6.81215004       9.47033002      -1.70841662       0.15744722       1.38504493
Hf       7.87335999       9.43286003       1.46141997       4.31956647       3.99450196       0.57555156
Hf       8.38905998       4.40988995       3.54227002      -0.46301055       0.04799900      -0.66902421
Hf       7.17093002       1.42021997       8.54572997      -0.34622944      -3.45444344       3.96097050
Hf       1.27760998       5.73234004       6.14997001      -3.55289989       0.25741301      -2.00558438
Hf       6.02109999       1.53312998       2.48471002      -3.87827349      -2.39881932       1.82973971
Hf       3.78860999       1.90083003       8.19102997       0.72944156       0.72443091       0.62508048
Hf       3.01380001       7.20485000       8.07954002      -0.89815095       2.08251316       1.71773667
Hf       0.76399197       0.57022146       9.83333996       0.16492768      -1.97518094       2.65467293
Hf       6.13431999       4.07409998       0.93041697      -0.38054607      -1.01197100      -2.08056248
Hf       9.33051997       8.40704005       7.51123000      -2.86414642      -1.00982106       0.93866449
Hf       4.84638003       9.36666995       9.61027005      -1.14084172      -0.62403221       3.90964546
Hf       3.44744996       6.17441997       1.26216999       0.93312066       2.55227438      -5.02945386
Hf       2.99823004       8.87062995       2.51651000       2.90678918       0.37789032      -4.66887479
Hf       1.45355995       4.71278996       3.12321998       0.16774173       0.46477349       1.19722107
Hf       4.71446004       4.68167002       7.74843996       2.01347553       0.59736481      -0.32585486
Hf       1.98376996       9.07066997       5.82703996       3.18277197       0.32562857      -2.57695544
Hf       6.99660000       2.09109997       5.54424002      -2.55708594       3.24878102      -3.51076976
Hf       0.55462136       1.80765997       6.73604996      -4.37036788       0.11060597      -3.19572378
Hf       3.75416003       2.51656003       4.83285995      -3.38355644       2.24522556       1.73970350
Hf       0.39992140       7.61483000       3.46634000      -2.25577277       0.79743247       1.00149748
Hf       7.15691000       6.25339995       5.79007001      -1.10015443       3.36382044       0.50169832
Hf       0.19782145       7.10904001       0.61162136       0.91702459       0.46627934      -0.24894479
Hf       8.23559998       9.39981999       4.92516996      -3.65515688      -0.54763392      -1.09073083
Hf       6.35255996       7.30749000       3.09163998       0.88235460       2.23990112      -2.47153091
Hf       1.59940002       3.92078000       8.64019996      -0.19698580      -1.06825007       0.46160517
Hf       8.36829996       4.28178998       7.29491004       3.17124305       3.76106478       5.32892423
Hf       0.69472101       1.35734997       3.29894003       0.82296854      -1.53431364      -0.60798728
Hf       3.91059004       6.01517002       4.38661004       1.82564358      -5.18480615       9.35765491
Hf       2.94837998       2.74298999       1.36580997       2.89528496      -6.58401199      -1.34662588
O        4.04181000       7.15797999       3.04867005       2.54777770       6.24998716      -6.08487512
O        7.23193999       3.05697004       2.48282999       2.13945417       2.55289405       0.48150775
O        7.55810995       2.89327005       0.00117142       1.80504618       0.92706993      -1.60700162
O        0.04894136       2.25303998       8.92073003      -2.43216590       0.95640258      -1.21899232
O        5.51005998       3.33858999       8.99460997       1.37776820      -2.02629876       0.06474737
O        5.15870004       3.08308997       6.72970000      -1.15313527      -2.81627087      -1.62874918
O        9.56739002       4.69245002       8.87424002       0.54864042       1.40496305       3.05636893
O        3.92208997       1.16068005       0.19072144       2.16095938       0.19213423      -0.72607990
O        1.98613998       0.93110598       1.70124003      -0.31854290       0.76897474      -0.36308516
O        2.43445996       2.64101005       3.27847996       1.20769225       2.16410293      -1.48752904
O        0.09339143       5.62800997       4.52886997      -0.53161789      -1.73214812      -2.37069616
O        3.45016000       5.07621003       2.72916997      -2.70306703      -4.80505850      -0.22928984
O        3.49335002       8.17133000       0.76722145       1.60332384      -0.46419909      -3.23488735
O        6.13846999       8.69427998       1.31483005      -2.81334490      -4.65195865      -2.36888167
O        6.81913001       5.29448003       8.16553001      -0.40288359       0.58676538      -1.79114028
O        5.50909997       5.96435995       1.54037002      -0.50832631       1.07905792      -1.31721355
O        4.54845000       6.36476002       8.97462000       1.12439495      -0.18446671       1.20739399
O        6.49039998       1.15612139       0.78687396       0.15284537      -2.67513632      -6.29218940
O        1.55892004       3.88731998       1.00568999      -4.44511957       4.37372463      -1.04015824
O        0.99814104       0.00538138       7.23309998      -0.67218015       2.33310619       2.97955909
O        1.68193995       1.75496998       5.08369004      -3.86103813      -3.00270933       0.53189281
O        6.10931997       8.42895996       8.39985998      -1.04982452      -1.39067716       0.94157042
O        8.24440995       7.31696003       4.44376996      -2.06623247       1.54647064      -1.39990365
O        1.25122998       7.61006997       6.98362999       2.32782271      -3.14729687       0.43227967
O        5.37038001       1.94716002       4.14214005       1.52162714      -0.29251123       3.69195385
O        7.83406000       2.51830002       7.16946003       0.10616381       0.23864424       1.13926078
O        9.44301001       1.00791998       1.52930002      -1.27834992       3.47031971      -1.38990993
O        5.43229001       7.77200003       4.76311002       2.75255838      -0.04092773      -0.72452228
O        2.09814002       2.01637998       9.34841003       0.66841115       0.42242464      -0.56871153
O        4.77297000       4.05199001       4.49916004      -1.01778381       2.93933965      -0.27030772
O        1.81783998       9.26148003       3.77810000      -3.54620179       1.52124803       6.42190301
O        7.59250004       5.26803996       1.01672139       3.18863919       0.68834314      -1.85417906
O        2.23056999       4.57006003       4.97495001       2.36221556      -2.48292745      -1.04503646
O        0.39322138       3.76605001       6.79867004       0.04733625       2.82703720      -0.42726343
O        8.30602001       0.36112144       6.93760004       2.20191559       0.36152700      -0.33718605
O        8.36635003       0.07119136       9.41708997       0.92368792      -0.61138122      -1.61488485
O        2.22464997       2.53796001       7.03022004       5.66906802       1.77371374       3.29451386
O        3.48373996       3.94598996       9.36157000      -1.48012130       0.81870824      -0.42900635
O        8.78254999       1.88849998       4.67478004      -0.39329074      -1.71493206       0.53342438
O        8.30687002       7.75751000       2.13550996       0.98504466      -4.00625175      -1.53493871
O        4.31802996       0.28352144       2.53399997       1.74642927       1.74100644       0.51112695
O        0.70854005       8.43632004       9.13728003      -1.16367368       2.37311666      -0.68688126
O        8.00877002       4.14495998       5.45486999      -2.19499560       1.00979056      -1.24879490
O        3.62186003       0.57362139       5.77896998       1.73775894      -1.29156300       0.96454240
O        5.07808001       5.88495004       6.16689003       2.28881731      -0.56939642       1.27549114
O        1.02585996       8.73208999       1.55958000      -3.29231213      -0.60386275      -1.50280297
O        6.89521000       9.73522001       3.28421997       1.37997020      -0.12367409      -0.51612525
O        3.26897999       9.08300996       8.08983997       1.81629692       2.35993340       0.52408350
O        0.14519143       3.19422996       2.85195995      -2.38640132       1.67002921      -0.11077237
O        9.42074997       5.52034998       2.25296996       2.93834611      -0.04713092      -1.13051490
O        5.30155995       0.66132145       7.92318996       1.96418182       1.40038782      -0.36977618
O        7.40342998       8.08657002       6.59542004       0.24905769      -1.53528026      -1.49372167
O        9.25356999       6.11672003       6.76037003      -3.30634701       0.66085896       0.44414723
O        2.12477004       6.84281002       4.46097997      -2.76835400       1.05650317       1.12167931
O        6.39714001       0.37672144       5.42368003      -1.18880216      -2.19070947       1.81010276
O        1.87199001       6.52431002       9.53476001       0.15501643      -3.74196174       0.50458713
O        3.53801997       7.75540999       6.05432998      -0.32734719      -0.22424360       1.14745658
O        4.76204997       3.16463003       1.72539998      -0.37702198      -1.93271709       2.92105266
O        2.77842004       5.29997997       7.41866002      -0.99968900      -1.47355047      -0.51071906
O        9.40757001       9.49196998       3.26423001      -1.63639558       0.32604424       1.38651878
O        1.76511001       6.90936995       2.11031999      -0.84390379      -5.01475231       0.88466960
O        0.04080139       8.63858995       5.34470005       2.85061498      -0.70927680       2.24374468
O        6.78579997       5.57386004       3.91630003      -0.87488051      -0.40064193      -1.32067085
O        8.42938004       7.18182001       9.03008000       2.33406833       0.92243994       0.67200865
96
Lattice="10.01656255 0.0 0.0 0.0 10.01656255 0.0 0.0 0.0 10.01656255" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.87399346 stress="-0.16385858947243478 0.04063861278757713 0.008494258138159946 0.04063861278757713 -0.13694333393808067 0.005402501227160586 0.008494258138159946 0.005402501227160586 -0.1755996995384443" free_energy=-2709.87399346 pbc="T T T" config_type=wetmd 
Hf       5.50260996       8.55222004       7.10972004       1.52637905      -0.13732475      -3.62081281
Hf       9.03822004       3.44196995       0.96710402       3.13453323      -0.29211904      -1.73832298
Hf       7.18971000       7.12484004       0.15713743       3.23708467      -2.96142767      -5.02925374
Hf       8.11375002       9.60260997       1.44191002       2.89658469      -0.49337139      -0.62834880
Hf       7.97440000       3.96089000       3.91478997       1.76982305       2.46076110       3.98352215
Hf       7.76555998       1.13070003       8.35982000      -2.94867071       4.29518597      -0.27745608
Hf       0.72552998       5.36217995       6.30011995       5.18075772      -1.51235263      -3.93864304
Hf       6.26130998       1.80352997       2.82939004      -4.85040319      -2.84164871       1.54617894
Hf       2.98760996       1.14614998       7.57254002      -0.61252604       5.09947525      -1.29841499
Hf       2.91132002       7.16812000       8.36172996      -3.93415553       0.76879018       0.17954881
Hf       0.48600201       0.57413745       9.52984005      -0.24567226      -2.12448422      -1.74296328
Hf       6.25800001       3.91064001       0.49143740      -3.96331893       1.27159446      -1.38169045
Hf       9.75197996       8.40412997       7.16355005      -0.75847622      -1.06475552       2.62379241
Hf       5.19955004       9.60335000       9.86621004      -1.60979308      -0.37504833      -0.14251912
Hf       4.00492000       6.15206995       1.25432004      -2.54390893      -2.25218655       0.08618849
Hf       2.92566003       8.98119996       1.89682002      -1.79184281       2.54362017      -1.08004511
Hf       1.39233996       4.79513003       3.02695001       2.64902446      -3.65804420       1.61792744
Hf       4.85330001       4.55541005       7.71357001      -0.90453514       2.99899643       0.55960866
Hf       2.17116997       9.26271996       5.47253002      -1.58818416       1.56083630      -1.61559809
Hf       6.10600999       1.76989004       5.97908001      -2.53152431       0.49518695       0.45521301
Hf       0.06953748       2.26411996       6.17928004       1.12675459      -2.59117796       1.03505493
Hf       3.60115998       3.17122998       4.85113002      -3.51043824      -1.72592767      -1.47266969
Hf       0.03223741       7.57963004       3.24705997      -1.79956770       2.13935239       3.37988424
Hf       7.59256002       6.56214001       5.76373002      -1.50013649      -0.94026590      -2.25513169
Hf       0.39073749       6.50447005       0.39753743      -6.51798309       6.55134920       2.20639051
Hf       8.21397003       9.79739996       4.99308996       0.83315234       4.28243178      -1.90799129
Hf       6.71063004       7.41296997       2.94472996      -1.56889504       0.03778000       5.35193644
Hf       1.41209001       4.27046999       9.01172003       4.45487005      -2.11597313      -1.92362302
Hf       8.19037001       4.57674001       8.01649000       1.04514588      -1.09777379      -2.95028207
Hf       0.70272597       0.91879003       2.71779001      -1.20054168       0.20215934       4.90698455
Hf       4.13013004       6.36617998       4.69462003      -1.64788907       0.68510907       1.13306858
Hf       3.37814001       2.35567004       0.90296797      -1.21726553      -0.35498721      -1.36483101
O        3.93870000       7.71690002       2.76276999       1.37350234      -1.14527208      -0.12339484
O        7.32072003       3.04483999       1.84147000      -0.01934348      -1.00741283       5.00121259
O        7.62128001       3.20150003       9.37606999       0.42189086      -2.10223829       1.36955793
O        9.57148000       2.04367004       8.61568998      -1.85484233      -0.83951842       1.31514588
O        4.64606004       3.31865004       9.39030001       1.34356844       0.37351623      -0.09948136
O        4.36383998       2.72665998       6.71372996       0.36553942      -2.21600937       1.53883330
O        9.88822003       5.42713996       9.00191001      -2.13912397      -1.73238188      -4.24357773
O        4.09934003       0.93205497       9.20122998      -4.50913533       2.39818483       0.99985273
O        1.61704000       0.98262298       1.01705001       3.74371863       0.28563737      -1.29237547
O        1.73867002       2.67287995       2.90982995       0.75875520      -1.16179668      -0.92887199
O        9.58434998       3.77664004       5.09750000      -3.68534592       1.07300777      -0.47883145
O        3.41128001       5.30072003       3.12451003      -1.79179452      -1.31464666      -0.55658066
O        3.47608997       8.30752002       0.05933742       0.89518387      -0.62918589       0.62420974
O        6.14167997       8.55471997       1.31439998       1.31655026      -3.52463303       0.18825810
O        6.75456999       5.64053001       8.55918004      -1.83201975      -0.17906410      -0.04879328
O        5.84096002       5.78882001       0.59430800      -1.92474388       1.28241010       5.13278309
O        4.13360999       5.78039999       9.27227997      -0.47986668      -1.16107973       0.25811107
O        6.51364001       0.71964504       0.38705901       2.64774607       4.45528688       3.21417402
O        0.56989804       4.52877000       0.70469803      -0.71168891      -2.10142751       4.50303566
O        0.97555299       0.47713745       6.87947002       2.93217621      -3.36056614       1.53238844
O        9.78902000       1.09331001       4.57420001       1.99234257       1.86658309      -1.00321458
O        6.15719001       8.13379997       8.85048001      -1.14005744       0.97541143       2.04158553
O        7.91282999       8.09162003       4.40203003      -2.70200373      -3.14743841      -0.86435239
O        1.23086005       7.09896996       7.02112004       1.00629920       2.46668919       1.76540801
O        5.83098002       3.25230003       4.38192999      -1.25763341      -1.47156947      -1.75364564
O        7.24248998       2.69822997       7.17709004       0.91563928       0.96718084      -0.04505306
O        9.15328000       1.32141999       1.37268997       1.06766047       0.64690018       0.36722451
O        5.76972003       7.33451995       5.45808002      -1.99474977       0.33363133      -0.93527691
O        1.69059002       2.23079996       8.74684996       3.88010662      -0.76407511       1.30346008
O        4.14524002       4.80354003       5.89016999       1.42447608       1.49561049      -2.19435461
O        1.83219997       9.29125995       3.51944997      -0.18494865       1.65685496      -0.69824805
O        8.08756001       5.13103996       0.78190599      -0.76056753       0.65088240       0.01991469
O        1.82898996       4.18981002       4.87275999       1.31445483       3.31258878      -0.82347197
O        0.11933743       3.93067003       7.49087999      -0.01915415      -2.79273734      -1.71278775
O        8.74609000       0.50273748       6.78232999      -1.06822730      -1.06734236       0.45916512
O        8.37527005       9.89863996       9.48004000       5.03982089      -5.02040257       2.34656781
O        1.99662004       2.23047002       5.82926999       0.88720086      -0.58390928       2.34868443
O        2.64887997       4.17943997       0.91306697       2.54814240      -0.43933608       0.08687365
O        7.63916999       1.93849002       4.71151998      -0.59575373      -1.08750474      -2.78240840
O        8.39605001       7.43817995       1.94319000      -0.27536906       0.67514242      -2.92758217
O        4.21976996       0.48543748       1.87427995       0.08597052       0.11286762      -0.87966889
O        0.95008398       8.75790003       8.69503999       0.75608528       2.07202198       1.48271285
O        7.00792001       4.71968998       6.22059005      -0.59262589       0.97882883      -0.80629961
O        3.66445003       1.09414999       4.60825002       1.82954378      -0.34097587       1.03888581
O        4.41136997       6.79404997       7.42298002       3.28573205       0.96804472      -4.28727424
O        0.72583398       8.64592999       1.36354995      -0.56243161       1.25663889      -1.03991592
O        7.08315000       9.86720999       2.96807997      -3.32668196       3.38418004       2.80095275
O        3.47426005       9.32567996       7.25904996       0.44684634      -2.61398462      -1.13041887
O        9.60355003       4.12142995       2.75408002      -4.03785381      -1.66642530      -0.13149081
O        8.22835001       6.04340998       3.88617005      -2.47564473      -4.23441521      -1.44193958
O        5.91632995       0.62523744       7.83914996      -0.42173074      -1.83133607       0.04506606
O        7.60909997       7.95852004       7.09612997       1.31958717       3.08489512      -0.65420453
O        9.05684003       6.01240000       6.80250996      -1.20291950       1.67173584       2.00993081
O        0.32978200       6.39602002       4.71832002       1.28772814      -1.92725108      -2.67789174
O        6.17310002       9.82799004       5.69650997       0.87889805       0.55458655      -2.38874213
O        2.06689004       6.26479003       9.90538001       3.58361285      -0.15286069      -1.59536581
O        2.47922003       7.47240995       5.08096997       3.02378207      -0.34172658      -0.27425096
O        4.74410005       3.12133999       2.00800998       3.27805206      -0.83229498       0.31037391
O        2.46435004       4.98541997       7.40856999      -0.01921353       0.31682491       2.97888022
O        9.31628002       9.36905999       3.27868997      -0.34712182       3.56018634      -5.71829309
O        1.26619998       6.55924001       2.16995996       1.69067135      -0.96769438       1.45839951
O        0.00573749       8.67805000       5.13120002       2.19078407      -0.00631508       5.20829293
O        5.48106002       5.95327003       3.38607002       4.41328379      -0.01086254      -2.51118257
O        8.96994996       7.36088995       9.29482995      -2.62114046       2.04560131       0.60259792
96
Lattice="10.10862936 0.0 0.0 0.0 10.10862936 0.0 0.0 0.0 10.10862936" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2711.04711663 stress="-0.13721975212085183 -0.0026705045713771537 -0.00439211940721386 -0.0026705045713771537 -0.13040701175983607 -0.00538644074439861 -0.00439211940721386 -0.00538644074439861 -0.10727024450287123" free_energy=-2711.04711663 pbc="T T T" config_type=wetmd 
Hf       5.40676003       8.36314999       6.53182005       5.32910254       3.07999754       1.08904409
Hf       8.96151999       3.54620998       0.89584402       3.94818075       0.60030407      -0.94704676
Hf       6.82132998       6.84634004       9.01033001      -1.41203481      -1.72379543      -2.02788022
Hf       8.11776999      10.00000001       1.48743002       2.79604215      -3.19513262       1.13200962
Hf       8.10948000       3.64846999       4.03169005       1.68106683      -4.27291169      -1.97060178
Hf       7.68266001       1.25763995       8.97843001      -1.32288606      -0.75241180      -2.04267652
Hf       0.91824798       5.42610997       6.50750000       3.92425364      -0.03219762      -0.41793396
Hf       5.38066996       1.07376004       2.73337995       6.73165969       0.65421807       2.77000685
Hf       3.65355999       1.34891996       7.41442995      -0.03568694      -0.09031442       3.34668475
Hf       2.68794004       8.05956996       8.68605004      -1.76536706      -1.86645120       1.56676552
Hf       0.51964501       0.66553204       9.70066004       2.27489261       1.30390389       4.95679443
Hf       6.01975004       4.04870995       1.37999005       2.45000129      -2.32794490      -6.09114348
Hf       9.39794996       8.61339002       7.74977999      -0.57497314      -1.36817197       0.70878886
Hf       5.42407995       9.53583004       9.78959000      -6.48728699      -0.20676190      -0.96598503
Hf       3.66645001       5.84779003       1.07241003      -1.44294915       0.46389033      -3.07240979
Hf       2.89228002       8.77775997       2.19356004      -4.54037306      -2.70627284      -0.20429211
Hf       1.09655005       4.74510000       3.42161001      -2.64235161       2.44506438      -2.19570514
Hf       4.56804998       4.85192001       7.74235995       2.34304686       0.42427891       3.59388727
Hf       2.25939997       8.86863999       5.68234997       0.10079214      -1.31383631      -1.38921086
Hf       6.32973996       1.94605995       5.90934996      -1.77023846      -1.18677460       0.36250628
Hf       0.67214996       1.76664998       6.86546001      -0.50085394       0.09292430      -3.37596301
Hf       3.54397001       3.19673000       4.65599000       1.63822557      -0.24136997       3.44447114
Hf       0.14487061       8.35950997       3.36203005       0.29982373      -4.89749915      -0.13587586
Hf       8.04204998       6.27097000       5.36577004      -1.50453520       4.81718751      -4.42510267
Hf       9.74180004       6.79606003       0.54066803       2.34181218      -3.68912318       0.11245227
Hf       8.65340998       9.94787001       5.05966002      -2.42519408       4.16501089      -0.64363464
Hf       6.45408004       6.91874998       2.03050997      -0.02366435       2.52388696       1.29716292
Hf       1.52969996       4.51726999       9.34058005      -4.99582249       2.82121332      -0.33810528
Hf       8.45601999       4.36417995       7.42101997      -0.44732640      -4.90897703       6.33087453
Hf       0.95477905       1.35358004       2.96156002      -0.62788682       1.05171826       0.78055546
Hf       4.13336002       6.43305005       4.24286003      -0.94827066       0.82882514      -1.53277291
Hf       3.22315002       2.14288002       0.74458900       0.24688660       0.58960242      -3.78350171
O        4.40890002       7.60355998       2.50739002       3.45190104      -3.35875358       0.22517600
O        7.40522999       2.84311003       2.03092998       0.56425933       1.41146942       4.99017336
O        7.48280998       2.93031000       9.99270997      -1.42638351      -0.08122125      -4.07385005
O        9.65826000       0.88092702       8.19580001      -0.77901564       1.87272749      -1.47833239
O        4.87115996       4.17374005       9.66635004      -0.07453994       0.70573480       0.08375294
O        5.07636999       3.11669998       7.22077004       0.10424200      -2.31884786      -1.10282663
O        9.41589995       4.80710997       9.29734999      -0.70023773       0.05687471       1.10763026
O        4.68508001       1.31089999       9.19622003      -2.54302496       1.39837438       1.30618418
O        1.95730004       0.30937066       1.25041996      -0.53327366       3.67581875      -0.43422286
O        2.82294999       2.78899995       2.90354002      -2.19519155      -1.34618661      -1.20718252
O        9.67541000       4.31774000       5.11571995       1.84583406       0.11808533       1.72176320
O        2.59990995       5.88104004       2.69177000      -0.95259867      -1.69978578       1.53611136
O        3.87202000       8.42242002       0.12617066      -5.10951628       1.00277689       2.36996543
O        6.64680005       8.20760002       0.15447067       3.02174040       0.56325748       7.49609516
O        6.74755003       5.05887003       8.23857003       0.42815917      -0.48693098      -1.26871374
O        5.27406001       6.53101995       0.44677069       3.35635608      -1.64431989       1.28475299
O        3.22310999       6.25518002       9.14050995       0.04249127      -0.08014551       2.13394829
O        6.45041000       0.44557059       0.87454898       0.04458283       3.12192780       0.90545788
O        0.75434899       2.86826000      10.07349995      -1.03816322      -1.78872081       1.86363127
O        1.55563001       9.90744004       7.07599001      -0.44296376       4.45968979       0.19615923
O        0.28537065       1.33700998       4.85809001       0.54347691       1.35220623       3.01031717
O        5.07971999       7.65526997       8.49045999       1.53167129      -1.83436291      -4.17918697
O        8.46364998       8.14901000       4.57599001      -0.76429190      -1.44909825      -1.77311961
O        1.28851999       7.51133997       7.09562996       1.37251618      -1.44667526      -2.67491973
O        5.48668997       2.65873005       4.05365004       1.18824575      -0.45454484      -0.17697716
O        8.11220003       2.27060002       7.34598998      -1.52248675       2.99599776      -1.06295707
O        9.20430996       1.42669000       0.93414400       1.05413072      -0.77425411      -0.73867935
O        6.19748997       7.41898005       4.57371001      -2.56100836      -2.59153415      -0.23193237
O        2.13328996       1.53740001       8.80515001       1.17867777       0.11424218      -0.29254249
O        4.69580001       4.74085003       4.91457996       0.53298343       0.46547443       2.42716930
O        2.11048004      10.08279999       3.74749999       0.52355167      -0.11317996       0.37418554
O        7.39323003       5.56492005       1.08804000       2.35334631      -0.68479041      -2.21080038
O        2.32687001       5.03693997       5.12988002      -1.40129078      -0.29887804      -1.22727114
O        0.67623101       3.66117997       7.56807000      -3.80542546       1.94910130      -0.72810582
O        8.14124000       9.92911001       6.93597003       2.05115828      -0.38932117      -2.44135816
O        8.43008003       9.63526004       9.56168003       1.21959055       0.90480746       1.19940294
O        2.27447001       2.62080995       6.30108998       2.67715889      -0.69924601      -1.40549934
O        2.74747997       4.12538997       0.58361697       1.80835362      -2.75674741       2.44723171
O        7.94525996       1.93547996       4.88807999      -0.36312948      -2.01262080       0.65521831
O        8.85826004       7.94432996       1.80337998      -4.23409321       2.44926539       2.30585476
O        4.31205996       9.85183004       2.08148000       3.17606855       4.52287577      -0.70349733
O        0.57472996       8.97600000       9.12013995       3.41178319      -0.01764997       1.34864299
O        7.35213997       4.40397995       5.85760005      -1.89301407       0.31787996      -1.46334858
O        4.21827998       1.52708001       5.56474001      -1.02670445      -0.72092557      -0.93864043
O        3.85631999       7.37772997       5.99680002      -1.69908310      -0.54342379       0.16486132
O        1.05456001       7.92517997       1.66976998       1.51379019       0.07894596      -1.04016352
O        7.27544004       0.37217062       3.15860996      -2.79780426      -1.18687839       1.29341903
O        3.86113999       9.40088004       7.73089000      -0.71095288       1.53815977      -3.18839324
O        9.77681997       3.11900000       2.72344003       1.89845599      -0.31972508       3.31232362
O        7.60790002       5.28032999       3.42920998      -2.10840555       4.89580894      -0.46935089
O        6.27033002       9.89763002       8.23145001       2.05462877       2.03613309      -3.27963902
O        7.37182996       7.64229999       6.86363995      -1.50108550      -1.84115246       1.09723558
O        9.24623995       6.12415995       7.01560005      -0.00148435       0.62881068      -1.68090420
O       10.01420000       6.29941002       3.91327999       1.30552461       0.62256649       0.44550776
O        5.83549005      10.09460000       5.56810002       1.47399113      -0.36749168       0.08559768
O        0.90384702       6.87488004       9.28345002       3.11641105      -3.76221372       0.48006963
O        2.49607998       7.81343999       3.92058004      -1.24495039       0.02295752       1.97432391
O        5.13127996       2.32504995       1.31517999      -4.18748617      -0.45070796       0.38145601
O        2.69759995       4.73041004       7.79712002      -1.46517142      -1.29401079      -3.69376989
O        9.59159996       0.13857061       3.12468004      -0.51307053      -2.22435246      -2.41293671
O        0.45527063       4.94469003       1.49030997      -0.85322316       2.66414043      -1.02253078
O        0.33727068       8.84030004       5.25889999       0.10890777       0.84631337       1.45075016
O        4.87590000       4.93822000       2.47406995      -1.05254378       2.83033037       2.31920604
O        8.66150002       7.33802004       9.14687000      -0.09045970       0.33386416      -1.32408489
96
Lattice="10.40467831 0.0 0.0 0.0 10.40467831 0.0 0.0 0.0 10.40467831" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2708.7467599 stress="-0.06810396638762388 0.0041582603962061265 0.004975415878943276 0.0041582603962061265 -0.011041868767980466 -0.005169853967700588 0.004975415878943276 -0.005169853967700588 -0.0645100550265126" free_energy=-2708.7467599 pbc="T T T" config_type=wetmd 
Hf       5.15901002       9.47622995       6.44832997      -2.17925631      -4.77748105       1.65438420
Hf       9.32969005       2.58163001       0.84672898      -2.37209489      -1.60662783      -1.35751598
Hf       6.65674005       7.39420003       8.65245005      -0.90504507       0.59848850      -4.34146049
Hf       8.06167003       9.73294999       1.22374999       3.84211100      -5.77238565      -3.65970498
Hf       8.55397997       3.68357003       3.94583004      -2.52792220       2.65424414       1.62212361
Hf       8.18417003       0.38439096       8.59651003       2.39921099       0.74640832       1.79752962
Hf       0.32414797       5.96771000       5.63435003      -1.86428899      -1.50286928      -0.92514408
Hf       6.17962000       1.89372002       2.99534998       0.51699526      -2.03255416      -5.01033717
Hf       3.04053001       1.48468995       7.89776003      -0.67019979      -1.21711096      -0.11552303
Hf       2.94088004       7.62440999       8.54377995       2.55348323      -0.14567037       3.30004644
Hf       1.16803002       0.23762173       0.07302170      -4.29302760      -1.87870364      -1.36420585
Hf       6.26029996       4.19499004       0.26108001       0.32750895       1.76661959       2.63115764
Hf      10.18840001       8.27324999       8.27224001      -4.73267999       1.74056984       9.72363459
Hf       5.37922004       9.62659004       0.14802174      -7.17144121      -0.16588581       0.21878318
Hf       3.47921996       5.63079996       1.58478004      -2.15439997       4.18152487      -1.45204258
Hf       3.04160003       9.54215004       2.49854002       0.88652197      -4.58692440      -4.68517926
Hf       1.11248995       4.44644999       2.54408004       1.46024536       3.38207731       1.63976531
Hf       4.81756999       4.76384002       7.82748996       1.26222312       3.53027287       1.54726537
Hf       1.38562004       9.34344004       5.31380999      -0.36683253       2.60963043       2.46325648
Hf       6.37081002       1.74261995       5.90496001      -0.52802869       4.78281328       0.59459151
Hf       0.33212170       1.88020996       6.23125998      -1.48965893       5.17573520       6.24995362
Hf       3.59370004       3.71948001       5.32866995      -1.89472702       0.97292535      -0.60343485
Hf      10.27690002       7.54083004       2.61509000       1.05327922       3.37478421      -2.06566987
Hf       6.72448002       5.94515005       5.48249001      -0.81294065       0.38987858      -0.66324870
Hf       8.93349998       6.01038000      10.32149998       1.84118838      -1.30391942       4.43301313
Hf       8.25367005       9.11781001       5.50754999      -1.46111255      -2.84226449      -0.84935245
Hf       6.50922002       6.84393998       2.65421003       0.54421103      -2.05437446      -4.30950751
Hf       1.55630005       4.70355001       9.19328003      -2.47726357      -1.19842794       3.72376750
Hf       8.52747998       4.43270999       7.62419003      -3.32774405      -1.78671468      -1.38174163
Hf       1.14541004       1.60841999       3.18597004       2.28493169      -3.25214309      -2.29590995
Hf       3.57320001       6.97673000       4.48204003      -6.22221367      -1.63661948       2.05339579
Hf       3.91590005       2.17353002       0.38502169      -1.89545387      -1.52546771      -1.61558764
O        3.85199004       7.62135996       2.52186002      -0.91209785      -0.47841219      -0.24505593
O        7.71860999       3.34541996       1.76744999       0.59673958      -1.80686874       3.45191746
O        7.75223999       3.83254005       9.65172004       3.76053581       0.97841375      -3.95520599
O        9.03754998       2.57950995       7.53748004       1.70928863      -2.93752033      -1.66745112
O        4.66285003       3.57961002       9.62794005      -0.42873629       1.92168387      -3.28523555
O        4.98478004       3.11610002       6.69521998      -1.11696030      -0.99391431       2.95872172
O       10.12600003       4.46761998       0.43812165       0.95429788      -1.64742378       1.60263462
O        4.47519000       0.78370004       9.46496002      -0.95876484       1.33189757       0.68827297
O        2.73413003       0.90168201       1.33756000      -4.61719421      -1.07356042       1.08473981
O        2.35334002       2.68161002       4.24775997      -1.97479019      -0.28178686      -1.72736508
O       10.30720000       3.72434003       5.14208004      -0.58534908       1.51649641       1.72858120
O        2.96442000       4.91871002       3.51254001       2.06152192       0.78055692      -2.51825412
O        3.77896002       8.34367999      10.26250005       1.58208233       2.30037653      -1.92553037
O        6.22184999       8.35952996       1.64541997      -0.67439589       4.70740696      -2.64668024
O        6.78005005       5.64984000       7.43710996      -1.98477021      -3.26892554      -0.37227420
O        5.59832997       6.13294003       9.51171001      -0.35535351      -2.91036237       1.28386703
O        2.62107997       6.33087000      10.07050002       1.77275540      -1.88040280      -0.62399486
O        7.77675997       1.33338002      10.28601327      -0.25691335      -2.79499762       0.47957449
O       10.09929996       1.56083004       9.76339002       2.60829148      -0.89618298      -0.50750233
O        1.74364003       0.69892168       6.61214997      -0.24402562      -1.13213995      -1.78852133
O        0.18522169       1.04023997       4.62318001      -2.62749932      -4.01565406      -0.75983256
O        4.89158003       6.99101999       7.45042004      -3.86931515       2.60375118       1.29809714
O        7.74176997       7.92579003       3.51496003       3.59773174       2.57990094       4.40061302
O        0.71301398       7.92120999       6.86658004       5.69187344      -3.99382280      -7.41508252
O        5.14833003       2.87961999       4.37880002       0.60149519      -2.70332160      -2.24579841
O        6.90411003       1.39303004       7.70739000      -1.66017640      -0.19978522      -2.29372983
O       10.04310003       0.71546002       1.78407000       2.89082445       1.52599120      -0.60814977
O        5.28666002       6.80930000       4.15975002       5.70621029       1.50541573       0.01143946
O        2.29987996       2.53460003       9.55064005      -0.48059779      -1.04198318       0.13390029
O        4.70914003       5.33071998       5.59786000      -0.83141310      -1.12241012       2.23957588
O        2.48840003       0.14602165       3.89967999      -1.22726050       2.19079748       2.39820222
O        7.30357996       5.57011998       1.10666999       5.43460457       3.10769683      -1.30759638
O        2.17662999       5.59291996       5.42891996      -0.96635044       0.93646611       1.61138831
O       10.29219999       4.74540002       8.08929996       3.89055788       1.31570359      -0.68483894
O        9.78399003      10.11120000       7.16124001      -0.49766834       3.33946218      -1.64742332
O        9.81647001       9.34069996      10.16540005      -0.23221480       1.85138205      -2.56409693
O        2.10393999       3.10480002       7.17558005      -0.46521119      -1.66442884      -2.58986571
O        2.32175995       4.01278997       1.09478004       1.23381079      -1.49807376      -0.51090295
O        7.76507000       1.90378998       4.21003000      -0.41118996       0.16598005       2.05328247
O        8.76154997       7.55529004       1.27632004       2.25260701       0.18208169       0.53332035
O        4.95545997       0.24572167       1.86134004      -0.02435198       0.47652201       1.15803102
O        2.10676996       9.93574997       8.47874000      -0.54888735      -1.67978015       3.96025316
O        7.17219999       3.71586001       5.71133997       2.11003343       0.36515206       0.95954522
O        4.10234002       0.66871502       6.41045996       3.24507606       1.10828927      -0.55720071
O        3.09702003       8.59321997       6.05026997       2.51770377      -1.09405334       0.58636827
O        1.16148995       8.81179999       1.47016003       2.14246991       2.88193929       0.93548835
O        7.75787995       0.54872172       2.38182002      -3.63685116       3.48868538       3.91075593
O        5.96885004       9.43805997       8.26429999      -1.95103430       0.22245897      -3.10627622
O       10.22079997       3.02791996       2.97062004      -1.80809170      -0.13193801      -3.38685270
O        7.14318997       5.18732000       3.63551998       2.22663308      -2.20188156       1.64841737
O        6.97196996       8.99218996       9.98868002       7.43391112      -0.83582768       0.05206525
O        6.66786005       8.00064003       6.08307998       0.67124645      -0.94198210      -0.49461073
O        8.72494996       5.92838000       5.88245999       1.37444068      -0.61082029       0.40689828
O       10.17110004       5.91538997       3.53000000      -0.97788523      -3.55599386       3.78757234
O        6.33242997      10.01329999       4.98175997       1.53512098       4.18747357       0.42920554
O        0.45957298       6.78544998       9.77038998      -1.67629607       0.84347324      -2.70337472
O        2.05122000       8.30738004       3.88853002      -1.13476341      -2.56172377      -0.80721198
O        5.50895004       2.64493998       1.25730996       0.69870610       0.23869155       3.08306493
O        2.84104996       5.07601002       7.96565004       3.40388968       3.11572583      -2.30565130
O        9.95838004       8.52934003       4.55667996       1.22258223       0.10808872       0.30621354
O        1.42634000       6.22126004       2.05700001      -0.31315424       2.40760104      -1.22284336
O        8.45940998       8.39160997       7.45814000      -2.10598044       0.46108950       0.03213169
O        5.30310004       5.55404995       1.51927001      -3.29578317      -1.62329393       1.21977046
O        8.48319996       6.34046998       8.54952999       0.29870689       2.21279264       1.08339839
96
Lattice="10.4998585 0.0 0.0 0.0 10.4998585 0.0 0.0 0.0 10.4998585" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2709.78424991 stress="-0.06094840580762018 0.0049103761581989 -0.015619886075671292 0.0049103761581989 -0.03004155297558066 -0.00017025028730215761 -0.015619886075671292 -0.00017025028730215761 -0.03361145134742438" free_energy=-2709.78424991 pbc="T T T" config_type=wetmd 
Hf       5.36618001       9.06266002       6.32557003       0.68316814       0.18703968      -1.38541953
Hf       8.31165995       2.10883999       0.80505397       1.48180772      -4.11531176      -1.00600036
Hf       6.77182001       7.40349002       8.80717999       2.13168417       4.21892959      -2.82650525
Hf       8.55806003       9.29100003       0.70421595      -0.49111288       0.80914860       1.28648248
Hf       8.70763996       4.01063998       3.34019997      -5.69364851      -0.23423368       1.03204524
Hf       8.41703002       0.78531497       7.70607998      -0.26463870      -1.54153246       5.27591717
Hf       0.01964146       5.89797999       5.87066996      -0.00664029       0.89260701      -4.01945913
Hf       5.79112997       1.30517000       2.52700000       4.02823298       0.27770096       6.55828053
Hf       3.55930997       1.28794005       7.99117004      -0.98675279       0.82305421       0.06025922
Hf       3.06784005       7.58254999       8.79364997       1.13104165      -3.01595943      -0.78460038
Hf       1.20538995      10.30109996      10.44060003      -6.05419320      -1.05244156      -1.26710889
Hf       6.49097998       4.81144004       0.50469197      -2.18025551       0.40995087      -1.57975076
Hf      10.32970000       7.83286998       8.44543004       0.91430303       1.66238786       1.68969185
Hf       5.16182000       9.89641000       0.38218204       0.75078541       0.11968172      -2.30401562
Hf       3.54853995       6.38549997       1.40401997       0.26540356       3.17881296      -5.01597560
Hf       3.06815998      10.11910003       2.95644001       3.03530154      -3.25389267       2.16316158
Hf       1.23628998       4.07391003       2.21979997       1.40274443      -0.07652980      -2.20962546
Hf       4.57696003       4.64388004       8.13394995      -1.93881161      -0.56035973       0.82347583
Hf       1.51482005       9.35404002       6.02013997      -4.97083318      -0.12262413      -4.01778313
Hf       6.16279997       2.41392996       5.87583002      -6.53289063       3.58779393      -2.55052036
Hf       0.27264153       2.33888002       5.50626996       2.32465098       2.12133352       6.27640178
Hf       3.28177004       3.04478005       4.97426995      -0.98577443       1.17396948      -4.19223682
Hf       0.67431204       7.37245003       2.63920002      -6.36828893       8.19254845       7.89976851
Hf       6.41953001       5.59707001       5.66049997       0.43019449      -0.36996503      -1.20078351
Hf       9.55130002       5.73288001       0.60992502      -2.44203271       3.22064359      -5.16635833
Hf       8.28048997       9.05415997       5.50998996      -0.34039825      -1.22932207      -0.72958079
Hf       6.66638001       7.55464000       3.20140003      -1.51094560       1.29972736      -4.09795175
Hf       1.30011001       4.35991998       8.86186997       2.77883302       1.25033318       0.57477164
Hf       8.43567998       4.14810003       7.91293003      -0.55424135      -2.54581270       0.64650602
Hf       0.58133695       1.08586996       2.82222001      -1.85399894       1.70510843      -2.94284115
Hf       3.45595997       6.61838001       5.12686996       0.05147310      -0.34738559       0.62570106
Hf       3.86036002       2.78859001       0.50537604      -1.36254523      -2.27847311      -1.82842231
O        2.89356004       8.01157001       3.52136999       1.07229863       0.87877625      -1.66328628
O        7.96972996       3.96008999       1.42952004      -0.87033150       3.01289799      -0.38462023
O        8.59278999       4.78126996       9.69409001      -1.63301962      -1.16220774      -0.43767083
O        9.55553000       2.18523003       7.14074996       1.09416772       3.73593723      -1.88953085
O        5.51314002       3.38262003       9.75430996      -0.62851401       3.49103221       0.15830626
O        4.21808999       2.96062998       6.53383000       2.31257429      -1.23264078       5.72247650
O        0.54868502       4.30964004       0.33564152      -0.00748143       0.64945910      -2.37383766
O        2.38910000       0.91771105       9.82348995       2.28956397       1.56139189      -2.47688977
O        1.86486002       2.30923997       1.53061005       0.51662175       0.25856276       0.74048043
O        1.41763997       3.16522004       3.93652001       1.16489655      -0.36418289      -0.10592950
O        9.85187002       4.02111002       4.76620003       1.54653030       1.29975928       3.92091797
O        4.33881999       4.86684002       4.51543002      -2.33805694      -1.19069154      -0.57198756
O        3.62704004       8.51178999       0.14834148       0.03126671      -0.12295002       0.36669803
O        5.35444999       9.74414000       2.38659999       0.02124453      -2.97767313       0.12238172
O        6.28188999       4.03311997       7.15284003       2.64097602      -0.64667969       0.06152589
O        6.02086005       5.73260995       8.88329997       2.69961154      -1.33906466       2.56369553
O        4.00462997       5.86439997      10.05230004      -1.36153425       2.14715383      -2.74037417
O        8.00814999       2.33259995       9.13243001      -1.28446133      -0.10455192      -3.13451842
O        9.88549004       1.81922995      10.48029999       4.36367329       1.15154145      -4.02374445
O        1.38424003       0.50504603       6.73180000       2.09158771       4.59290036       2.36530574
O       10.05130003       1.28613995       4.28492999      -3.85274488      -3.52390860       1.94983773
O        4.96219995       7.78152000       7.88272005      -0.92074532       2.77171205       3.09128039
O        8.13738005       8.61534001       2.64631000       1.11502934       1.48312537       0.23078556
O        0.84929302       7.54026002       6.74965995      -1.60534176      -0.78287603       1.28798520
O        4.95456004       2.12032001       4.20406995      -1.10106223      -0.96750166      -1.24303702
O        7.09374000       1.05973003       6.32696001       6.36708803      -4.05969521       1.63156939
O        9.59759001       0.46354145       1.46574003       0.28750045      -5.43788090       2.05992824
O        5.32487000       7.32795005       4.64089000      -1.13182880       1.25837096       1.00518844
O        3.09636995       3.05214003       9.04758002      -0.67081999       2.18465698      -1.18325933
O        4.75080997       5.96415997       6.59172003       1.63738509      -0.60618408      -0.37471427
O        2.38885998       0.84851604       4.21979002       0.70662418       0.90808645      -0.57307799
O        7.94377001       6.70577999       1.17292995      -1.77155732      -1.79428182      -0.29343260
O        1.62203001       6.01474997       4.73776001      -0.29449102      -1.05634893      -0.26968470
O       10.49959999       5.02915996       7.63442003      -2.49948077      -2.21086276       1.07319699
O        9.88848996       9.67655998       6.42329999      -2.42891469      -0.00662477       1.73046336
O        9.39874999       9.47185998       9.31569002       1.71447462       1.39286025       0.05548511
O        1.90509002       3.19978998       6.47852998      -1.18045929       0.10518725       0.24144752
O        3.03747005       4.57604004       1.08188001      -0.20266101      -4.45806416       2.09590308
O        7.57285001       1.54416001       3.08482997      -0.04076218       0.82565011      -1.72515646
O       10.41680000       8.09641999       0.92704500       0.72172214      -1.41809963       0.32071383
O        4.19071003       0.80717998       1.50497002      -5.02790010       1.87661178      -2.10530619
O        1.62186999       8.98225998       8.88998996      -0.81157127      -0.16639718       0.26955481
O        6.96674001       3.52220000       4.66145996       3.40911017       3.51389958      -1.42013051
O        4.66278000       0.34720596       6.10084996      -1.74562630       1.25639223       3.54694744
O        3.14017998       8.51501995       6.34491004       4.60424720      -2.25929743       0.47657921
O        1.55747005      10.22050000       1.85117997       1.60139977      -2.86555091      -1.99017130
O        7.23912996       0.41866695       0.32889001      -1.51577064      -0.37200845       1.96747287
O        4.79385005       1.03367999       9.48359998      -0.49216460      -1.97484561      -1.42054679
O        9.66602001       2.63440001       2.46038995       3.04540263       2.38498612      -0.95463784
O        7.18902999       5.90496996       3.86429999       2.34990146      -1.52077958      -0.76016134
O        6.64191996       8.72579002      10.24050003      -0.38655926      -1.40939072       0.72215577
O        7.04845999       7.80525997       6.50274003       1.13183619      -3.41513502      -1.27604678
O        8.20946998       5.62873002       6.53517997       1.73658089      -1.06599379       1.10119894
O       10.10959997       5.52543000       2.37469997       0.01369827      -1.12538920       4.26419797
O        6.53641003       9.68472005       4.68258998       1.44522240      -2.04509761       0.82416709
O        1.31001999       6.36851005       9.12233996      -2.00031893       1.71917122       2.84544741
O        0.80579600       9.34456999       4.15003999       0.61405207      -0.45300919      -1.63076436
O        5.56932004       2.86119002       1.43926002       0.71514496       2.94143989       0.71959785
O        2.88613002       5.78995997       7.63803996      -0.98958240      -1.83402456       1.11872369
O        9.74176000       7.18489998       4.68075996      -1.61162964       0.98580723      -0.50045935
O        1.86432002       6.23465995       2.18886004       1.12716405      -5.43108886      -0.81684956
O        7.25545000       9.66744998       7.52719999      -0.80034907      -0.54496326       0.74096960
O        5.29324001       6.23363002       1.64633004       7.44849627      -0.88980382       2.52117812
O        8.73487996       7.08483003       9.30752995       0.69702588       0.06144859      -1.36146132
1
Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.00292884 stress="5.840204430974556e-05 0.0 -0.0 0.0 5.840204430974556e-05 0.0 -0.0 0.0 5.840204430974556e-05" free_energy=-55.03046062 pbc="T T T" config_type=isolated_atom 
Hf       0.00000000       0.00000000       0.00000000       0.00000000       0.00000000       0.00000000
1
Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-0.62148456 stress="1.937278299848226e-05 0.0 0.0 0.0 1.937278299848226e-05 0.0 0.0 0.0 1.937278299848226e-05" free_energy=-0.66005014 pbc="T T T" config_type=isolated_atom 
O        0.00000000       0.00000000       0.00000000      -0.00000000      -0.00000000      -0.00000000
